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 1scu_1_D 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 GKRMGXAGAI DATA SEQUENCE IAGGKGTADE KFAALEAAGV KTVRSLADIG EALKTVLK 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 0.000 174.636 174.600 0.061 0.000 1.055 1 S CA 0.000 58.248 58.200 0.079 0.000 1.107 1 S CB 0.000 63.231 63.200 0.053 0.000 0.593 2 I N 1.220 121.803 120.570 0.022 0.000 3.690 2 I HA 0.424 4.594 4.170 -0.000 0.000 0.280 2 I C 1.223 177.308 176.117 -0.054 0.000 1.145 2 I CA -1.355 59.907 61.300 -0.063 0.000 1.144 2 I CB 1.162 39.020 38.000 -0.237 0.000 1.378 2 I HN 0.967 nan 8.210 nan 0.000 0.478 3 L N 1.860 123.028 121.223 -0.090 0.000 2.425 3 L HA -0.244 4.096 4.340 -0.000 0.000 0.222 3 L C 0.698 177.545 176.870 -0.037 0.000 1.106 3 L CA 1.841 56.640 54.840 -0.067 0.000 0.844 3 L CB -1.345 40.666 42.059 -0.081 0.000 0.907 3 L HN 0.461 nan 8.230 nan 0.000 0.452 4 I N -2.546 118.012 120.570 -0.020 0.000 3.074 4 I HA 0.807 4.977 4.170 -0.000 0.000 0.310 4 I C -1.385 174.742 176.117 0.017 0.000 1.153 4 I CA -0.653 60.646 61.300 -0.002 0.000 0.993 4 I CB 2.505 40.505 38.000 -0.001 0.000 1.237 4 I HN 0.185 nan 8.210 nan 0.000 0.443 5 D N 1.857 122.271 120.400 0.022 0.000 2.713 5 D HA 0.195 4.835 4.640 -0.000 0.000 0.306 5 D C -0.006 176.312 176.300 0.031 0.000 1.299 5 D CA -0.749 53.269 54.000 0.030 0.000 0.823 5 D CB 1.326 42.139 40.800 0.022 0.000 1.353 5 D HN 0.611 nan 8.370 nan 0.000 0.447 6 K N -0.601 119.815 120.400 0.027 0.000 2.209 6 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 6 K C 0.759 177.368 176.600 0.015 0.000 1.048 6 K CA 0.931 57.231 56.287 0.021 0.000 0.940 6 K CB -0.203 32.302 32.500 0.009 0.000 0.729 6 K HN 0.339 nan 8.250 nan 0.000 0.451 7 N N 0.562 119.269 118.700 0.011 0.000 2.216 7 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 7 N C 0.102 175.615 175.510 0.004 0.000 1.017 7 N CA 0.635 53.689 53.050 0.006 0.000 0.861 7 N CB -0.409 38.080 38.487 0.004 0.000 0.986 7 N HN 0.057 nan 8.380 nan 0.000 0.428 8 T N 2.992 117.549 114.554 0.005 0.000 2.849 8 T HA -0.051 4.299 4.350 -0.000 0.000 0.289 8 T C 0.306 175.007 174.700 0.001 0.000 1.010 8 T CA 0.673 62.773 62.100 0.000 0.000 1.161 8 T CB 0.182 69.052 68.868 0.003 0.000 0.989 8 T HN 0.109 nan 8.240 nan 0.000 0.523 9 K N 2.935 123.330 120.400 -0.009 0.000 2.156 9 K HA 0.623 4.943 4.320 -0.000 0.000 0.271 9 K C -0.763 175.824 176.600 -0.023 0.000 0.995 9 K CA -0.859 55.420 56.287 -0.014 0.000 0.890 9 K CB 1.596 34.083 32.500 -0.023 0.000 1.073 9 K HN 0.252 nan 8.250 nan 0.000 0.454 10 V N 3.630 123.531 119.914 -0.020 0.000 2.823 10 V HA 0.556 4.676 4.120 -0.000 0.000 0.312 10 V C -0.283 175.775 176.094 -0.059 0.000 1.072 10 V CA -1.051 61.233 62.300 -0.027 0.000 0.937 10 V CB 1.994 33.820 31.823 0.005 0.000 1.013 10 V HN 0.826 nan 8.190 nan 0.000 0.430 11 I N 2.834 123.361 120.570 -0.073 0.000 2.802 11 I HA 0.755 4.925 4.170 -0.000 0.000 0.298 11 I C -1.221 174.849 176.117 -0.079 0.000 1.176 11 I CA -0.422 60.799 61.300 -0.132 0.000 1.025 11 I CB 2.017 39.927 38.000 -0.151 0.000 1.243 11 I HN 0.929 nan 8.210 nan 0.000 0.424 12 C N 6.428 125.667 119.300 -0.102 0.000 2.507 12 C HA 0.604 5.064 4.460 -0.000 0.000 0.319 12 C C -0.517 174.563 174.990 0.149 0.000 1.208 12 C CA -0.296 58.777 59.018 0.092 0.000 1.619 12 C CB 1.884 29.816 27.740 0.320 0.000 2.230 12 C HN 0.899 nan 8.230 nan 0.000 0.492 13 Q N 2.705 122.604 119.800 0.164 0.000 2.256 13 Q HA 0.475 4.815 4.340 -0.000 0.000 0.254 13 Q C 1.024 177.179 176.000 0.259 0.000 0.916 13 Q CA 0.524 56.426 55.803 0.166 0.000 0.932 13 Q CB 1.561 30.354 28.738 0.092 0.000 1.207 13 Q HN 1.520 nan 8.270 nan 0.000 0.426 14 G N 2.096 111.044 108.800 0.246 0.000 2.176 14 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.253 14 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.253 14 G C 0.394 175.477 174.900 0.304 0.000 0.979 14 G CA 0.263 45.510 45.100 0.245 0.000 0.641 14 G HN 0.708 nan 8.290 nan 0.000 0.530 15 F N 2.747 122.800 119.950 0.171 0.000 2.064 15 F HA -0.308 4.219 4.527 -0.000 0.000 0.293 15 F C 2.831 178.718 175.800 0.145 0.000 1.086 15 F CA 3.650 61.758 58.000 0.181 0.000 1.242 15 F CB -0.898 38.216 39.000 0.190 0.000 0.970 15 F HN 0.459 nan 8.300 nan 0.000 0.494 16 T N -1.551 112.992 114.554 -0.018 0.000 2.746 16 T HA 0.050 4.400 4.350 -0.000 0.000 0.267 16 T C 1.667 176.263 174.700 -0.174 0.000 1.039 16 T CA 0.686 62.558 62.100 -0.380 0.000 1.142 16 T CB -1.604 67.031 68.868 -0.387 0.000 0.866 16 T HN 0.479 nan 8.240 nan 0.000 0.444 17 G N 0.761 109.533 108.800 -0.046 0.000 2.744 17 G HA2 0.245 4.205 3.960 -0.000 0.000 0.257 17 G HA3 0.245 4.205 3.960 -0.000 0.000 0.257 17 G C 1.040 175.933 174.900 -0.011 0.000 1.244 17 G CA 0.045 45.137 45.100 -0.013 0.000 0.916 17 G HN 0.285 nan 8.290 nan 0.000 0.564 18 S N -0.218 115.477 115.700 -0.009 0.000 2.444 18 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 18 S C 2.472 177.036 174.600 -0.059 0.000 1.042 18 S CA 1.637 59.822 58.200 -0.026 0.000 1.132 18 S CB -0.411 62.770 63.200 -0.032 0.000 1.099 18 S HN 0.641 nan 8.310 nan 0.000 0.417 19 Q N 0.481 120.234 119.800 -0.078 0.000 2.061 19 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 19 Q C 2.483 178.282 176.000 -0.335 0.000 0.984 19 Q CA 1.582 57.295 55.803 -0.149 0.000 0.846 19 Q CB -1.154 27.579 28.738 -0.007 0.000 0.902 19 Q HN 0.631 nan 8.270 nan 0.000 0.421 20 G N 0.825 109.365 108.800 -0.432 0.000 2.586 20 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 20 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 20 G C 1.508 176.314 174.900 -0.157 0.000 1.216 20 G CA 1.843 46.686 45.100 -0.428 0.000 0.786 20 G HN 0.338 nan 8.290 nan 0.000 0.583 21 T N 0.698 115.205 114.554 -0.078 0.000 2.565 21 T HA -0.242 4.108 4.350 -0.000 0.000 0.265 21 T C 1.849 176.516 174.700 -0.055 0.000 1.082 21 T CA 1.750 63.797 62.100 -0.088 0.000 1.173 21 T CB -0.434 68.423 68.868 -0.019 0.000 0.864 21 T HN 0.249 nan 8.240 nan 0.000 0.425 22 F N 1.832 121.651 119.950 -0.218 0.000 2.000 22 F HA -0.258 4.269 4.527 -0.000 0.000 0.296 22 F C 2.575 178.243 175.800 -0.219 0.000 1.159 22 F CA 2.039 59.888 58.000 -0.251 0.000 1.183 22 F CB -0.758 38.026 39.000 -0.360 0.000 0.959 22 F HN 0.275 nan 8.300 nan 0.000 0.490 23 H N -0.151 119.122 119.070 0.339 0.000 2.520 23 H HA -0.143 4.413 4.556 -0.000 0.000 0.295 23 H C 2.449 177.788 175.328 0.018 0.000 1.096 23 H CA 1.388 57.541 56.048 0.175 0.000 1.249 23 H CB -0.561 29.254 29.762 0.089 0.000 1.365 23 H HN 0.312 nan 8.280 nan 0.000 0.556 24 S N -0.075 115.689 115.700 0.107 0.000 2.348 24 S HA -0.092 4.378 4.470 -0.000 0.000 0.219 24 S C 2.006 176.628 174.600 0.035 0.000 1.033 24 S CA 0.638 58.919 58.200 0.134 0.000 0.974 24 S CB 0.103 63.439 63.200 0.228 0.000 0.868 24 S HN 0.470 nan 8.310 nan 0.000 0.459 25 E N 1.009 121.156 120.200 -0.089 0.000 2.136 25 E HA -0.263 4.087 4.350 -0.000 0.000 0.208 25 E C 2.386 178.925 176.600 -0.102 0.000 1.035 25 E CA 1.754 58.074 56.400 -0.134 0.000 0.838 25 E CB -0.107 29.444 29.700 -0.249 0.000 0.748 25 E HN 0.513 nan 8.360 nan 0.000 0.459 26 Q N -0.273 119.437 119.800 -0.150 0.000 1.965 26 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 26 Q C 2.439 178.467 176.000 0.047 0.000 0.981 26 Q CA 1.335 57.096 55.803 -0.071 0.000 0.834 26 Q CB -0.539 28.146 28.738 -0.087 0.000 0.900 26 Q HN 0.306 nan 8.270 nan 0.000 0.426 27 A N 1.552 124.418 122.820 0.076 0.000 1.927 27 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 27 A C 2.203 179.873 177.584 0.144 0.000 1.185 27 A CA 1.505 53.608 52.037 0.109 0.000 0.639 27 A CB -0.927 18.142 19.000 0.116 0.000 0.820 27 A HN 0.339 nan 8.150 nan 0.000 0.451 28 I N -0.615 120.017 120.570 0.102 0.000 2.099 28 I HA -0.331 3.839 4.170 -0.000 0.000 0.239 28 I C 2.984 179.147 176.117 0.077 0.000 1.066 28 I CA 1.307 62.657 61.300 0.084 0.000 1.324 28 I CB -0.326 37.709 38.000 0.058 0.000 1.037 28 I HN 0.392 nan 8.210 nan 0.000 0.401 29 A N -0.517 122.339 122.820 0.059 0.000 1.978 29 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 29 A C 2.176 179.820 177.584 0.100 0.000 1.170 29 A CA 1.560 53.628 52.037 0.052 0.000 0.636 29 A CB -0.992 18.020 19.000 0.020 0.000 0.810 29 A HN 0.621 nan 8.150 nan 0.000 0.448 30 Y N 0.063 120.360 120.300 -0.004 0.000 2.583 30 Y HA 0.281 4.831 4.550 -0.000 0.000 0.293 30 Y C 1.386 177.287 175.900 0.003 0.000 1.157 30 Y CA 0.654 58.754 58.100 0.001 0.000 1.315 30 Y CB -0.136 38.324 38.460 -0.000 0.000 1.021 30 Y HN 0.499 nan 8.280 nan 0.000 0.536 31 G N 1.125 109.977 108.800 0.087 0.000 2.203 31 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.231 31 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.231 31 G C -0.070 174.880 174.900 0.083 0.000 1.058 31 G CA 0.224 45.339 45.100 0.025 0.000 0.781 31 G HN 0.337 nan 8.290 nan 0.000 0.496 32 T N 0.618 115.260 114.554 0.147 0.000 2.869 32 T HA 0.345 4.695 4.350 -0.000 0.000 0.295 32 T C 0.953 175.700 174.700 0.078 0.000 0.987 32 T CA -0.051 62.128 62.100 0.131 0.000 1.109 32 T CB 1.039 69.992 68.868 0.141 0.000 0.932 32 T HN 0.296 nan 8.240 nan 0.000 0.518 33 K N 3.357 123.789 120.400 0.054 0.000 2.146 33 K HA 0.120 4.440 4.320 -0.000 0.000 0.220 33 K C 0.257 176.874 176.600 0.028 0.000 1.227 33 K CA -0.347 55.961 56.287 0.034 0.000 1.185 33 K CB -0.174 32.337 32.500 0.020 0.000 1.333 33 K HN 0.334 nan 8.250 nan 0.000 0.242 34 M N 0.918 120.543 119.600 0.042 0.000 2.232 34 M HA -0.037 4.443 4.480 -0.000 0.000 0.321 34 M C 0.767 177.068 176.300 0.003 0.000 1.101 34 M CA 0.384 55.701 55.300 0.030 0.000 1.181 34 M CB 1.097 33.742 32.600 0.074 0.000 1.432 34 M HN 0.316 nan 8.290 nan 0.000 0.457 35 V N -1.115 118.774 119.914 -0.042 0.000 3.523 35 V HA 0.693 4.813 4.120 -0.000 0.000 0.273 35 V C 0.366 176.439 176.094 -0.035 0.000 1.675 35 V CA 0.053 62.337 62.300 -0.026 0.000 1.079 35 V CB -0.399 31.408 31.823 -0.027 0.000 0.901 35 V HN 1.110 nan 8.190 nan 0.000 0.406 36 G N -0.963 107.736 108.800 -0.169 0.000 2.345 36 G HA2 0.547 4.507 3.960 -0.000 0.000 0.310 36 G HA3 0.547 4.507 3.960 -0.000 0.000 0.310 36 G C -0.548 173.992 174.900 -0.600 0.000 1.476 36 G CA 0.271 45.208 45.100 -0.272 0.000 0.978 36 G HN 1.011 nan 8.290 nan 0.000 0.656 37 G N -1.842 106.462 108.800 -0.827 0.000 2.816 37 G HA2 0.865 4.825 3.960 -0.000 0.000 0.288 37 G HA3 0.865 4.825 3.960 -0.000 0.000 0.288 37 G C -1.416 173.525 174.900 0.067 0.000 1.334 37 G CA -0.497 44.251 45.100 -0.587 0.000 0.978 37 G HN 1.429 nan 8.290 nan 0.000 0.493 38 V N -0.257 119.756 119.914 0.165 0.000 2.709 38 V HA 0.744 4.864 4.120 -0.000 0.000 0.308 38 V C -0.575 175.626 176.094 0.179 0.000 1.062 38 V CA -0.511 61.905 62.300 0.193 0.000 0.901 38 V CB 2.246 34.136 31.823 0.111 0.000 1.003 38 V HN 0.836 nan 8.190 nan 0.000 0.425 39 T N 5.683 120.321 114.554 0.139 0.000 3.313 39 T HA 0.301 4.651 4.350 -0.000 0.000 0.333 39 T C -2.927 171.798 174.700 0.042 0.000 0.904 39 T CA -0.989 61.159 62.100 0.080 0.000 1.079 39 T CB 1.688 70.591 68.868 0.058 0.000 1.017 39 T HN 0.356 nan 8.240 nan 0.000 0.471 40 P HA 0.156 nan 4.420 nan 0.000 0.257 40 P C 1.147 178.442 177.300 -0.009 0.000 1.162 40 P CA 1.453 64.557 63.100 0.006 0.000 0.762 40 P CB 0.035 31.722 31.700 -0.021 0.000 0.753 41 G N 2.992 111.791 108.800 -0.001 0.000 2.194 41 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.236 41 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.236 41 G C 0.674 175.565 174.900 -0.015 0.000 0.987 41 G CA -0.051 45.041 45.100 -0.013 0.000 0.635 41 G HN 0.541 nan 8.290 nan 0.000 0.520 42 K N 0.674 121.069 120.400 -0.008 0.000 2.478 42 K HA 0.393 4.712 4.320 -0.000 0.000 0.205 42 K C 1.363 177.957 176.600 -0.011 0.000 1.033 42 K CA 0.140 56.417 56.287 -0.016 0.000 1.091 42 K CB 0.845 33.329 32.500 -0.027 0.000 0.844 42 K HN 0.392 nan 8.250 nan 0.000 0.507 43 G N -0.037 108.758 108.800 -0.008 0.000 2.554 43 G HA2 0.317 4.277 3.960 -0.000 0.000 0.238 43 G HA3 0.317 4.277 3.960 -0.000 0.000 0.238 43 G C 0.741 175.590 174.900 -0.084 0.000 1.259 43 G CA 0.402 45.479 45.100 -0.039 0.000 0.843 43 G HN 0.321 nan 8.290 nan 0.000 0.582 44 G N -0.130 108.570 108.800 -0.167 0.000 2.248 44 G HA2 0.124 4.084 3.960 -0.000 0.000 0.263 44 G HA3 0.124 4.084 3.960 -0.000 0.000 0.263 44 G C 0.286 175.136 174.900 -0.083 0.000 1.082 44 G CA 0.953 45.970 45.100 -0.138 0.000 0.863 44 G HN 1.877 nan 8.290 nan 0.000 0.495 45 T N -2.786 111.727 114.554 -0.069 0.000 2.812 45 T HA 0.847 5.197 4.350 -0.000 0.000 0.294 45 T C -0.189 174.522 174.700 0.018 0.000 1.159 45 T CA 0.005 62.094 62.100 -0.019 0.000 1.008 45 T CB 2.293 71.157 68.868 -0.008 0.000 1.289 45 T HN 0.941 nan 8.240 nan 0.000 0.514 46 T N -0.280 114.310 114.554 0.060 0.000 2.932 46 T HA 0.760 5.110 4.350 -0.000 0.000 0.289 46 T C -1.296 173.530 174.700 0.210 0.000 1.039 46 T CA -0.695 61.479 62.100 0.123 0.000 1.024 46 T CB 1.523 70.439 68.868 0.079 0.000 1.090 46 T HN 1.011 nan 8.240 nan 0.000 0.496 47 H N 0.433 119.568 119.070 0.110 0.000 3.099 47 H HA 0.355 4.911 4.556 -0.000 0.000 0.342 47 H C 0.019 175.376 175.328 0.049 0.000 1.054 47 H CA -1.288 54.765 56.048 0.008 0.000 1.328 47 H CB 0.503 30.212 29.762 -0.088 0.000 1.876 47 H HN 0.722 nan 8.280 nan 0.000 0.495 48 L N 3.968 124.979 121.223 -0.352 0.000 3.843 48 L HA -0.258 4.081 4.340 -0.000 0.000 0.411 48 L C 1.051 177.927 176.870 0.009 0.000 1.205 48 L CA 1.208 55.922 54.840 -0.210 0.000 0.945 48 L CB -1.743 40.185 42.059 -0.218 0.000 1.929 48 L HN 1.164 nan 8.230 nan 0.000 0.934 49 G N -0.402 108.415 108.800 0.028 0.000 2.203 49 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.263 49 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.263 49 G C 0.194 175.160 174.900 0.109 0.000 1.012 49 G CA 0.883 46.017 45.100 0.058 0.000 0.749 49 G HN 0.402 nan 8.290 nan 0.000 0.512 50 L N -0.315 121.026 121.223 0.197 0.000 2.301 50 L HA 0.594 4.934 4.340 -0.000 0.000 0.264 50 L C -2.253 174.756 176.870 0.231 0.000 1.016 50 L CA -2.447 52.525 54.840 0.220 0.000 0.821 50 L CB 2.484 44.689 42.059 0.243 0.000 1.346 50 L HN -0.141 nan 8.230 nan 0.000 0.429 51 P HA 0.254 nan 4.420 nan 0.000 0.290 51 P C -1.031 176.318 177.300 0.082 0.000 1.276 51 P CA -0.404 62.724 63.100 0.046 0.000 0.808 51 P CB 1.494 33.178 31.700 -0.028 0.000 0.966 52 V N 2.730 122.642 119.914 -0.004 0.000 2.532 52 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 52 V C 0.086 176.076 176.094 -0.175 0.000 1.041 52 V CA -0.441 61.915 62.300 0.093 0.000 0.926 52 V CB 0.460 32.385 31.823 0.170 0.000 0.992 52 V HN 0.309 nan 8.190 nan 0.000 0.457 53 F N 1.079 121.050 119.950 0.035 0.000 2.611 53 F HA 0.575 5.102 4.527 -0.000 0.000 0.374 53 F C 1.120 176.931 175.800 0.018 0.000 1.110 53 F CA -1.255 56.755 58.000 0.017 0.000 1.090 53 F CB 1.033 40.033 39.000 -0.001 0.000 1.388 53 F HN 0.308 nan 8.300 nan 0.000 0.501 54 N N -1.066 117.775 118.700 0.235 0.000 2.184 54 N HA 0.177 4.917 4.740 -0.000 0.000 0.206 54 N C -1.057 174.523 175.510 0.116 0.000 1.151 54 N CA 0.403 53.528 53.050 0.125 0.000 0.878 54 N CB 0.672 39.204 38.487 0.075 0.000 1.014 54 N HN 0.507 nan 8.380 nan 0.000 0.512 55 T N -1.071 113.571 114.554 0.147 0.000 3.097 55 T HA 0.171 4.521 4.350 -0.000 0.000 0.332 55 T C 1.225 175.919 174.700 -0.010 0.000 1.269 55 T CA -0.567 61.567 62.100 0.057 0.000 1.076 55 T CB 2.350 71.243 68.868 0.041 0.000 1.209 55 T HN -0.351 nan 8.240 nan 0.000 0.474 56 V N 2.416 122.312 119.914 -0.031 0.000 2.278 56 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 56 V C 2.733 178.751 176.094 -0.127 0.000 1.062 56 V CA 2.182 64.430 62.300 -0.086 0.000 1.038 56 V CB -0.599 31.188 31.823 -0.060 0.000 0.646 56 V HN 0.792 nan 8.190 nan 0.000 0.447 57 R N -0.283 120.172 120.500 -0.074 0.000 2.103 57 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 57 R C 2.413 178.650 176.300 -0.105 0.000 1.132 57 R CA 2.305 58.361 56.100 -0.074 0.000 0.925 57 R CB -0.399 29.882 30.300 -0.032 0.000 0.842 57 R HN 0.661 nan 8.270 nan 0.000 0.430 58 E N -0.303 119.869 120.200 -0.047 0.000 2.082 58 E HA -0.321 4.029 4.350 -0.000 0.000 0.215 58 E C 1.962 178.391 176.600 -0.286 0.000 1.048 58 E CA 1.738 58.144 56.400 0.010 0.000 0.869 58 E CB -0.360 29.516 29.700 0.292 0.000 0.773 58 E HN 0.508 nan 8.360 nan 0.000 0.466 59 A N 1.090 123.411 122.820 -0.832 0.000 1.883 59 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 59 A C 2.581 179.720 177.584 -0.742 0.000 1.186 59 A CA 1.531 52.515 52.037 -1.755 0.000 0.624 59 A CB -0.874 17.067 19.000 -1.765 0.000 0.822 59 A HN 0.153 nan 8.150 nan 0.000 0.444 60 V N -0.208 119.451 119.914 -0.425 0.000 2.324 60 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 60 V C 2.997 178.976 176.094 -0.192 0.000 1.060 60 V CA 2.177 64.327 62.300 -0.250 0.000 1.042 60 V CB -1.195 30.529 31.823 -0.164 0.000 0.650 60 V HN 0.675 nan 8.190 nan 0.000 0.450 61 A N -0.025 122.695 122.820 -0.167 0.000 1.824 61 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 61 A C 2.395 179.939 177.584 -0.066 0.000 1.209 61 A CA 1.992 53.979 52.037 -0.085 0.000 0.614 61 A CB -1.238 17.739 19.000 -0.039 0.000 0.852 61 A HN 0.683 nan 8.150 nan 0.000 0.447 62 A N -1.108 121.684 122.820 -0.046 0.000 2.255 62 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 62 A C 1.973 179.570 177.584 0.022 0.000 1.175 62 A CA 2.627 54.701 52.037 0.062 0.000 0.682 62 A CB -0.932 18.261 19.000 0.321 0.000 0.784 62 A HN 1.079 nan 8.150 nan 0.000 0.482 63 T N -7.165 107.341 114.554 -0.081 0.000 2.993 63 T HA 0.416 4.766 4.350 -0.000 0.000 0.260 63 T C 1.366 176.035 174.700 -0.052 0.000 0.939 63 T CA 1.050 63.122 62.100 -0.048 0.000 0.886 63 T CB 0.018 68.835 68.868 -0.084 0.000 1.209 63 T HN 1.779 nan 8.240 nan 0.000 0.518 64 G N 1.962 110.720 108.800 -0.070 0.000 2.153 64 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.252 64 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.252 64 G C 0.380 175.245 174.900 -0.058 0.000 0.994 64 G CA 0.131 45.199 45.100 -0.053 0.000 0.698 64 G HN 1.313 nan 8.290 nan 0.000 0.521 65 A N -0.545 122.224 122.820 -0.084 0.000 2.425 65 A HA 0.703 5.023 4.320 -0.000 0.000 0.242 65 A C 1.450 178.991 177.584 -0.071 0.000 1.077 65 A CA 1.437 53.427 52.037 -0.080 0.000 0.781 65 A CB 0.394 19.327 19.000 -0.110 0.000 1.020 65 A HN 1.432 nan 8.150 nan 0.000 0.494 66 T N -1.968 112.552 114.554 -0.056 0.000 3.016 66 T HA 0.572 4.922 4.350 -0.000 0.000 0.271 66 T C 0.197 174.868 174.700 -0.049 0.000 0.968 66 T CA 0.572 62.642 62.100 -0.050 0.000 0.891 66 T CB 0.077 68.921 68.868 -0.039 0.000 1.149 66 T HN 1.628 nan 8.240 nan 0.000 0.524 67 A N 0.833 123.624 122.820 -0.048 0.000 2.486 67 A HA 0.839 5.159 4.320 -0.000 0.000 0.300 67 A C -0.574 176.982 177.584 -0.047 0.000 1.048 67 A CA -0.666 51.344 52.037 -0.045 0.000 0.696 67 A CB 2.033 21.010 19.000 -0.038 0.000 1.278 67 A HN 0.220 nan 8.150 nan 0.000 0.405 68 S N 0.455 116.126 115.700 -0.048 0.000 2.568 68 S HA 0.803 5.273 4.470 -0.000 0.000 0.293 68 S C -0.929 173.645 174.600 -0.044 0.000 1.089 68 S CA -0.402 57.773 58.200 -0.042 0.000 0.945 68 S CB 1.436 64.608 63.200 -0.046 0.000 1.077 68 S HN 1.358 nan 8.310 nan 0.000 0.485 69 V N 3.386 123.284 119.914 -0.026 0.000 2.680 69 V HA 0.657 4.777 4.120 -0.000 0.000 0.309 69 V C -0.689 175.372 176.094 -0.055 0.000 1.052 69 V CA -0.710 61.547 62.300 -0.073 0.000 0.908 69 V CB 1.363 33.183 31.823 -0.006 0.000 1.001 69 V HN 0.834 nan 8.190 nan 0.000 0.431 70 I N 3.602 124.050 120.570 -0.204 0.000 2.466 70 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 70 I C -1.368 174.559 176.117 -0.316 0.000 1.026 70 I CA -0.416 60.806 61.300 -0.131 0.000 1.078 70 I CB 2.174 40.128 38.000 -0.076 0.000 1.249 70 I HN 0.615 nan 8.210 nan 0.000 0.429 71 Y N 5.335 125.693 120.300 0.097 0.000 2.473 71 Y HA 0.426 4.976 4.550 -0.000 0.000 0.345 71 Y C -0.448 175.517 175.900 0.109 0.000 0.932 71 Y CA -0.524 57.640 58.100 0.107 0.000 1.124 71 Y CB 1.076 39.623 38.460 0.144 0.000 1.162 71 Y HN 0.167 nan 8.280 nan 0.000 0.629 72 V N 2.178 122.206 119.914 0.190 0.000 2.495 72 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 72 V C -2.277 173.927 176.094 0.183 0.000 1.031 72 V CA -2.706 59.712 62.300 0.196 0.000 0.871 72 V CB 2.104 34.032 31.823 0.175 0.000 0.988 72 V HN 0.163 nan 8.190 nan 0.000 0.432 73 P HA -0.009 nan 4.420 nan 0.000 0.261 73 P C 0.884 178.211 177.300 0.045 0.000 1.173 73 P CA 0.619 63.825 63.100 0.177 0.000 0.760 73 P CB 0.619 32.481 31.700 0.271 0.000 0.783 74 A N 7.506 130.310 122.820 -0.026 0.000 1.942 74 A HA -0.216 4.104 4.320 -0.000 0.000 0.227 74 A C -0.412 177.053 177.584 -0.200 0.000 1.445 74 A CA 2.346 54.330 52.037 -0.090 0.000 0.704 74 A CB -2.587 16.373 19.000 -0.066 0.000 0.841 74 A HN 0.529 nan 8.150 nan 0.000 0.495 75 P HA 0.105 nan 4.420 nan 0.000 0.249 75 P C 0.067 176.878 177.300 -0.816 0.000 1.241 75 P CA 0.607 63.326 63.100 -0.634 0.000 0.781 75 P CB -0.109 31.062 31.700 -0.881 0.000 1.088 76 F N -3.328 116.627 119.950 0.009 0.000 2.856 76 F HA 0.231 4.758 4.527 -0.000 0.000 0.338 76 F C 2.121 177.926 175.800 0.008 0.000 1.100 76 F CA -0.628 57.378 58.000 0.011 0.000 1.150 76 F CB -1.166 37.846 39.000 0.019 0.000 1.101 76 F HN -0.083 nan 8.300 nan 0.000 0.548 77 C N 1.133 120.491 119.300 0.097 0.000 2.411 77 C HA -0.191 4.269 4.460 -0.000 0.000 0.279 77 C C 2.975 177.994 174.990 0.048 0.000 1.288 77 C CA 1.809 60.869 59.018 0.070 0.000 1.764 77 C CB -0.762 26.989 27.740 0.018 0.000 1.974 77 C HN 0.537 nan 8.230 nan 0.000 0.498 78 K N 0.287 120.707 120.400 0.033 0.000 2.155 78 K HA -0.159 4.160 4.320 -0.000 0.000 0.203 78 K C 1.468 178.090 176.600 0.037 0.000 1.052 78 K CA 1.978 58.278 56.287 0.021 0.000 0.948 78 K CB -0.435 32.066 32.500 0.003 0.000 0.728 78 K HN 0.375 nan 8.250 nan 0.000 0.448 79 D N -0.049 120.393 120.400 0.070 0.000 2.378 79 D HA -0.018 4.622 4.640 -0.000 0.000 0.222 79 D C 1.046 177.377 176.300 0.052 0.000 0.980 79 D CA 0.616 54.655 54.000 0.065 0.000 0.907 79 D CB 0.293 41.151 40.800 0.097 0.000 0.899 79 D HN 0.160 nan 8.370 nan 0.000 0.527 80 S N -1.162 114.570 115.700 0.055 0.000 2.510 80 S HA 0.111 4.581 4.470 -0.000 0.000 0.230 80 S C 1.728 176.337 174.600 0.015 0.000 1.066 80 S CA -0.274 57.950 58.200 0.040 0.000 0.941 80 S CB 0.165 63.400 63.200 0.058 0.000 0.829 80 S HN 0.133 nan 8.310 nan 0.000 0.530 81 I N 1.966 122.540 120.570 0.008 0.000 2.194 81 I HA -0.174 3.996 4.170 -0.000 0.000 0.246 81 I C 2.045 178.156 176.117 -0.011 0.000 1.093 81 I CA 0.917 62.211 61.300 -0.011 0.000 1.355 81 I CB -0.343 37.646 38.000 -0.019 0.000 1.046 81 I HN 0.198 nan 8.210 nan 0.000 0.413 82 L N 0.307 121.528 121.223 -0.003 0.000 2.046 82 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 82 L C 2.552 179.419 176.870 -0.005 0.000 1.077 82 L CA 1.929 56.767 54.840 -0.004 0.000 0.747 82 L CB -0.862 41.199 42.059 0.004 0.000 0.896 82 L HN 0.408 nan 8.230 nan 0.000 0.432 83 E N -0.794 119.407 120.200 0.001 0.000 2.106 83 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 83 E C 2.056 178.648 176.600 -0.013 0.000 0.984 83 E CA 1.094 57.493 56.400 -0.002 0.000 0.806 83 E CB -0.033 29.670 29.700 0.006 0.000 0.750 83 E HN 0.479 nan 8.360 nan 0.000 0.458 84 A N 1.219 124.029 122.820 -0.016 0.000 1.877 84 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 84 A C 2.175 179.741 177.584 -0.030 0.000 1.186 84 A CA 1.346 53.366 52.037 -0.028 0.000 0.620 84 A CB -0.645 18.338 19.000 -0.029 0.000 0.822 84 A HN 0.327 nan 8.150 nan 0.000 0.443 85 I N -0.127 120.427 120.570 -0.026 0.000 2.264 85 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 85 I C 2.109 178.211 176.117 -0.026 0.000 1.111 85 I CA 1.781 63.065 61.300 -0.027 0.000 1.382 85 I CB -0.287 37.699 38.000 -0.024 0.000 1.060 85 I HN 0.261 nan 8.210 nan 0.000 0.418 86 D N 0.589 120.976 120.400 -0.022 0.000 2.144 86 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 86 D C 2.044 178.329 176.300 -0.025 0.000 0.984 86 D CA 1.277 55.264 54.000 -0.020 0.000 0.834 86 D CB 0.000 40.792 40.800 -0.014 0.000 0.955 86 D HN 0.323 nan 8.370 nan 0.000 0.465 87 A N -0.620 122.181 122.820 -0.032 0.000 2.235 87 A HA 0.397 4.717 4.320 -0.000 0.000 0.208 87 A C 1.431 178.988 177.584 -0.045 0.000 1.172 87 A CA 0.902 52.914 52.037 -0.041 0.000 0.786 87 A CB -0.590 18.378 19.000 -0.054 0.000 0.804 87 A HN 0.311 nan 8.150 nan 0.000 0.479 88 G N -0.177 108.600 108.800 -0.038 0.000 2.324 88 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.292 88 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.292 88 G C -0.133 174.741 174.900 -0.043 0.000 1.079 88 G CA 0.101 45.179 45.100 -0.037 0.000 1.026 88 G HN 0.254 nan 8.290 nan 0.000 0.506 89 I N -0.550 119.993 120.570 -0.046 0.000 2.713 89 I HA 0.299 4.469 4.170 -0.000 0.000 0.300 89 I C 1.375 177.466 176.117 -0.043 0.000 1.009 89 I CA -0.243 61.027 61.300 -0.049 0.000 1.305 89 I CB 1.419 39.388 38.000 -0.051 0.000 1.430 89 I HN 0.336 nan 8.210 nan 0.000 0.546 90 K N 3.239 123.613 120.400 -0.043 0.000 2.380 90 K HA 0.273 4.592 4.320 -0.000 0.000 0.198 90 K C -0.373 176.201 176.600 -0.043 0.000 1.070 90 K CA 0.060 56.323 56.287 -0.040 0.000 1.040 90 K CB 0.734 33.212 32.500 -0.037 0.000 0.903 90 K HN 0.285 nan 8.250 nan 0.000 0.549 91 L N 1.526 122.722 121.223 -0.046 0.000 2.491 91 L HA 0.451 4.791 4.340 -0.000 0.000 0.267 91 L C -1.683 175.156 176.870 -0.052 0.000 0.971 91 L CA -0.545 54.265 54.840 -0.049 0.000 0.857 91 L CB 1.399 43.430 42.059 -0.047 0.000 1.226 91 L HN -0.054 nan 8.230 nan 0.000 0.408 92 I N 5.710 126.246 120.570 -0.056 0.000 2.377 92 I HA 0.500 4.670 4.170 -0.000 0.000 0.293 92 I C -0.649 175.425 176.117 -0.071 0.000 0.987 92 I CA -0.183 61.081 61.300 -0.060 0.000 1.185 92 I CB 1.563 39.529 38.000 -0.056 0.000 1.341 92 I HN 0.471 nan 8.210 nan 0.000 0.455 93 I N 5.295 125.816 120.570 -0.082 0.000 2.503 93 I HA 0.255 4.425 4.170 -0.000 0.000 0.282 93 I C -0.752 175.277 176.117 -0.146 0.000 1.059 93 I CA -0.403 60.834 61.300 -0.104 0.000 1.081 93 I CB 1.680 39.617 38.000 -0.106 0.000 1.210 93 I HN 0.402 nan 8.210 nan 0.000 0.450 94 T N 6.085 120.557 114.554 -0.136 0.000 2.753 94 T HA 0.454 4.804 4.350 -0.000 0.000 0.297 94 T C 1.271 175.874 174.700 -0.160 0.000 0.981 94 T CA -0.272 61.740 62.100 -0.146 0.000 0.956 94 T CB 1.570 70.382 68.868 -0.094 0.000 0.936 94 T HN 0.425 nan 8.240 nan 0.000 0.463 95 I N 1.502 121.929 120.570 -0.239 0.000 2.400 95 I HA -0.057 4.113 4.170 -0.000 0.000 0.248 95 I C 1.373 177.439 176.117 -0.084 0.000 1.109 95 I CA 0.444 61.627 61.300 -0.195 0.000 1.425 95 I CB -0.105 37.699 38.000 -0.328 0.000 1.094 95 I HN 0.557 nan 8.210 nan 0.000 0.425 96 T N 2.428 116.947 114.554 -0.058 0.000 2.746 96 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 96 T C 0.167 174.860 174.700 -0.012 0.000 1.022 96 T CA 0.907 63.005 62.100 -0.003 0.000 1.144 96 T CB 0.090 68.960 68.868 0.003 0.000 1.061 96 T HN 0.209 nan 8.240 nan 0.000 0.470 97 E N 0.783 120.985 120.200 0.003 0.000 2.248 97 E HA 0.510 4.860 4.350 -0.000 0.000 0.267 97 E C 0.508 177.100 176.600 -0.013 0.000 0.877 97 E CA -0.038 56.358 56.400 -0.008 0.000 0.759 97 E CB 1.276 30.980 29.700 0.006 0.000 1.182 97 E HN 0.837 nan 8.360 nan 0.000 0.418 98 G N 4.317 113.102 108.800 -0.025 0.000 2.192 98 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.193 98 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.193 98 G C 0.371 175.245 174.900 -0.044 0.000 0.999 98 G CA -0.068 45.012 45.100 -0.033 0.000 0.659 98 G HN 0.473 nan 8.290 nan 0.000 0.503 99 I N 2.676 123.219 120.570 -0.044 0.000 2.683 99 I HA 0.139 4.309 4.170 -0.000 0.000 0.286 99 I C -1.381 174.707 176.117 -0.049 0.000 1.175 99 I CA -1.145 60.125 61.300 -0.051 0.000 1.429 99 I CB 0.409 38.382 38.000 -0.046 0.000 1.371 99 I HN -0.032 nan 8.210 nan 0.000 0.569 100 P HA 0.073 nan 4.420 nan 0.000 0.267 100 P C 0.773 178.048 177.300 -0.042 0.000 1.205 100 P CA -0.061 63.011 63.100 -0.046 0.000 0.765 100 P CB 0.524 32.196 31.700 -0.047 0.000 0.828 101 T N 2.736 117.267 114.554 -0.039 0.000 2.592 101 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 101 T C 1.729 176.408 174.700 -0.035 0.000 1.060 101 T CA 1.436 63.514 62.100 -0.038 0.000 1.167 101 T CB -0.496 68.351 68.868 -0.035 0.000 0.863 101 T HN 0.205 nan 8.240 nan 0.000 0.431 102 L N 1.410 122.614 121.223 -0.032 0.000 2.043 102 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 102 L C 2.207 179.060 176.870 -0.028 0.000 1.075 102 L CA 1.762 56.585 54.840 -0.028 0.000 0.752 102 L CB -1.388 40.656 42.059 -0.026 0.000 0.891 102 L HN 0.246 nan 8.230 nan 0.000 0.432 103 D N -1.273 119.109 120.400 -0.031 0.000 2.106 103 D HA -0.229 4.411 4.640 -0.000 0.000 0.191 103 D C 2.302 178.583 176.300 -0.030 0.000 0.997 103 D CA 1.120 55.102 54.000 -0.029 0.000 0.834 103 D CB -0.164 40.616 40.800 -0.034 0.000 0.956 103 D HN 0.139 nan 8.370 nan 0.000 0.448 104 M N 0.306 119.885 119.600 -0.035 0.000 2.213 104 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 104 M C 2.254 178.532 176.300 -0.037 0.000 1.062 104 M CA 0.728 56.005 55.300 -0.039 0.000 1.105 104 M CB -0.785 31.788 32.600 -0.045 0.000 1.385 104 M HN 0.156 nan 8.290 nan 0.000 0.417 105 L N -0.670 120.533 121.223 -0.034 0.000 2.131 105 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 105 L C 1.922 178.775 176.870 -0.029 0.000 1.092 105 L CA 1.432 56.252 54.840 -0.032 0.000 0.759 105 L CB -0.432 41.608 42.059 -0.030 0.000 0.903 105 L HN 0.215 nan 8.230 nan 0.000 0.435 106 T N -0.266 114.272 114.554 -0.026 0.000 2.812 106 T HA -0.098 4.252 4.350 -0.000 0.000 0.264 106 T C 1.997 176.682 174.700 -0.024 0.000 1.042 106 T CA 1.363 63.450 62.100 -0.023 0.000 1.140 106 T CB -0.123 68.733 68.868 -0.019 0.000 0.870 106 T HN 0.218 nan 8.240 nan 0.000 0.445 107 V N 1.860 121.758 119.914 -0.026 0.000 2.343 107 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 107 V C 2.548 178.622 176.094 -0.033 0.000 1.051 107 V CA 1.490 63.773 62.300 -0.028 0.000 1.036 107 V CB -0.558 31.247 31.823 -0.030 0.000 0.654 107 V HN 0.294 nan 8.190 nan 0.000 0.451 108 K N 0.872 121.250 120.400 -0.037 0.000 2.020 108 K HA -0.186 4.134 4.320 -0.000 0.000 0.212 108 K C 1.890 178.469 176.600 -0.036 0.000 1.050 108 K CA 2.112 58.374 56.287 -0.041 0.000 0.929 108 K CB -1.077 31.396 32.500 -0.044 0.000 0.714 108 K HN 0.314 nan 8.250 nan 0.000 0.443 109 V N 0.981 120.876 119.914 -0.031 0.000 2.332 109 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 109 V C 2.417 178.496 176.094 -0.025 0.000 1.055 109 V CA 2.196 64.480 62.300 -0.027 0.000 1.038 109 V CB -0.605 31.205 31.823 -0.023 0.000 0.651 109 V HN 0.315 nan 8.190 nan 0.000 0.450 110 K N 0.309 120.695 120.400 -0.024 0.000 2.057 110 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 110 K C 1.916 178.500 176.600 -0.025 0.000 1.050 110 K CA 1.419 57.692 56.287 -0.022 0.000 0.935 110 K CB -0.663 31.825 32.500 -0.021 0.000 0.715 110 K HN 0.402 nan 8.250 nan 0.000 0.439 111 L N 0.622 121.827 121.223 -0.030 0.000 1.989 111 L HA -0.255 4.085 4.340 -0.000 0.000 0.211 111 L C 1.919 178.769 176.870 -0.034 0.000 1.071 111 L CA 1.715 56.535 54.840 -0.034 0.000 0.749 111 L CB -0.540 41.494 42.059 -0.041 0.000 0.890 111 L HN 0.238 nan 8.230 nan 0.000 0.431 112 D N -0.389 119.991 120.400 -0.034 0.000 2.088 112 D HA -0.248 4.392 4.640 -0.000 0.000 0.191 112 D C 1.883 178.167 176.300 -0.028 0.000 0.992 112 D CA 1.566 55.547 54.000 -0.033 0.000 0.831 112 D CB -0.298 40.482 40.800 -0.032 0.000 0.973 112 D HN 0.376 nan 8.370 nan 0.000 0.447 113 E N 0.867 121.053 120.200 -0.024 0.000 2.055 113 E HA -0.282 4.067 4.350 -0.000 0.000 0.209 113 E C 1.813 178.400 176.600 -0.021 0.000 1.036 113 E CA 2.011 58.398 56.400 -0.021 0.000 0.849 113 E CB -0.285 29.404 29.700 -0.019 0.000 0.767 113 E HN 0.171 nan 8.360 nan 0.000 0.461 114 A N -0.142 122.665 122.820 -0.022 0.000 2.225 114 A HA 0.076 4.395 4.320 -0.000 0.000 0.215 114 A C 1.887 179.456 177.584 -0.024 0.000 1.164 114 A CA 1.376 53.400 52.037 -0.022 0.000 0.710 114 A CB -1.007 17.978 19.000 -0.024 0.000 0.780 114 A HN 0.818 nan 8.150 nan 0.000 0.473 115 G N -1.781 107.003 108.800 -0.026 0.000 2.179 115 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.257 115 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.257 115 G C 0.261 175.142 174.900 -0.032 0.000 1.010 115 G CA 0.395 45.479 45.100 -0.028 0.000 0.736 115 G HN 0.728 nan 8.290 nan 0.000 0.513 116 V N -0.385 119.509 119.914 -0.034 0.000 3.134 116 V HA 0.798 4.917 4.120 -0.000 0.000 0.313 116 V C 0.747 176.814 176.094 -0.044 0.000 1.069 116 V CA -0.282 61.995 62.300 -0.038 0.000 1.048 116 V CB 1.788 33.588 31.823 -0.037 0.000 1.119 116 V HN 0.607 nan 8.190 nan 0.000 0.461 117 R N 2.680 123.151 120.500 -0.048 0.000 2.561 117 R HA 0.736 5.076 4.340 -0.000 0.000 0.297 117 R C -1.118 175.146 176.300 -0.060 0.000 0.969 117 R CA -0.411 55.656 56.100 -0.056 0.000 0.879 117 R CB 1.456 31.721 30.300 -0.058 0.000 1.178 117 R HN 0.768 nan 8.270 nan 0.000 0.445 118 M N 5.438 124.999 119.600 -0.065 0.000 2.484 118 M HA 0.469 4.949 4.480 -0.000 0.000 0.289 118 M C -1.800 174.453 176.300 -0.078 0.000 1.206 118 M CA -0.964 54.295 55.300 -0.069 0.000 0.892 118 M CB 1.895 34.457 32.600 -0.064 0.000 1.712 118 M HN 0.570 nan 8.290 nan 0.000 0.462 119 I N 3.367 123.888 120.570 -0.081 0.000 2.406 119 I HA 0.856 5.026 4.170 -0.000 0.000 0.290 119 I C 0.469 176.533 176.117 -0.090 0.000 0.999 119 I CA 0.041 61.289 61.300 -0.086 0.000 1.124 119 I CB 0.639 38.590 38.000 -0.081 0.000 1.289 119 I HN 0.959 nan 8.210 nan 0.000 0.441 120 G N 8.499 117.243 108.800 -0.093 0.000 2.270 120 G HA2 0.075 4.035 3.960 -0.000 0.000 0.268 120 G HA3 0.075 4.035 3.960 -0.000 0.000 0.268 120 G C -3.406 171.440 174.900 -0.090 0.000 1.312 120 G CA -0.648 44.398 45.100 -0.091 0.000 1.050 120 G HN 0.344 nan 8.290 nan 0.000 0.474 121 P HA 0.396 nan 4.420 nan 0.000 0.332 121 P C 0.038 177.296 177.300 -0.070 0.000 1.298 121 P CA -0.066 62.989 63.100 -0.075 0.000 0.755 121 P CB 0.367 32.028 31.700 -0.064 0.000 1.465 122 N N -1.635 117.031 118.700 -0.058 0.000 2.671 122 N HA -0.165 4.575 4.740 -0.000 0.000 0.261 122 N C -1.180 174.302 175.510 -0.047 0.000 1.053 122 N CA 0.585 53.609 53.050 -0.044 0.000 0.732 122 N CB -1.757 36.704 38.487 -0.043 0.000 0.887 122 N HN 0.764 nan 8.380 nan 0.000 0.546 123 C N -0.745 118.526 119.300 -0.048 0.000 3.285 123 C HA 0.748 5.208 4.460 -0.000 0.000 0.325 123 C C -1.535 173.435 174.990 -0.034 0.000 1.304 123 C CA -0.792 58.200 59.018 -0.044 0.000 1.319 123 C CB 1.512 29.216 27.740 -0.059 0.000 1.640 123 C HN 0.238 nan 8.230 nan 0.000 0.477 124 P HA 0.257 nan 4.420 nan 0.000 0.216 124 P C 0.996 178.297 177.300 0.002 0.000 1.153 124 P CA 2.756 65.874 63.100 0.029 0.000 0.844 124 P CB 0.059 31.807 31.700 0.081 0.000 0.787 125 G N -1.212 107.582 108.800 -0.009 0.000 2.460 125 G HA2 0.005 3.965 3.960 -0.000 0.000 0.207 125 G HA3 0.005 3.965 3.960 -0.000 0.000 0.207 125 G C -1.181 173.718 174.900 -0.002 0.000 1.170 125 G CA -0.176 44.909 45.100 -0.026 0.000 1.151 125 G HN 0.491 nan 8.290 nan 0.000 0.575 126 V N 0.574 120.478 119.914 -0.018 0.000 3.120 126 V HA 0.878 4.998 4.120 -0.000 0.000 0.303 126 V C -1.225 174.841 176.094 -0.047 0.000 1.238 126 V CA 0.097 62.389 62.300 -0.013 0.000 1.008 126 V CB 1.834 33.644 31.823 -0.022 0.000 1.064 126 V HN 1.935 nan 8.190 nan 0.000 0.434 127 I N 2.992 123.538 120.570 -0.040 0.000 2.800 127 I HA 0.414 4.584 4.170 -0.000 0.000 0.294 127 I C -1.507 174.602 176.117 -0.013 0.000 1.538 127 I CA -0.071 61.181 61.300 -0.080 0.000 1.010 127 I CB 2.426 40.273 38.000 -0.255 0.000 1.381 127 I HN 0.699 nan 8.210 nan 0.000 0.462 128 T N 7.906 122.477 114.554 0.029 0.000 3.155 128 T HA 0.428 4.777 4.350 -0.000 0.000 0.384 128 T C -2.611 172.166 174.700 0.128 0.000 1.351 128 T CA -1.255 60.895 62.100 0.082 0.000 1.198 128 T CB 0.671 69.584 68.868 0.074 0.000 1.106 128 T HN 0.332 nan 8.240 nan 0.000 0.564 129 P HA 0.035 nan 4.420 nan 0.000 0.261 129 P C 1.154 178.559 177.300 0.175 0.000 1.158 129 P CA 1.089 64.307 63.100 0.195 0.000 0.758 129 P CB 0.226 32.033 31.700 0.179 0.000 0.763 130 G N 2.079 110.986 108.800 0.177 0.000 2.270 130 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.268 130 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.268 130 G C 1.044 175.878 174.900 -0.110 0.000 0.982 130 G CA 0.628 45.676 45.100 -0.088 0.000 0.628 130 G HN 0.563 nan 8.290 nan 0.000 0.544 131 E N -0.932 119.292 120.200 0.041 0.000 2.048 131 E HA 0.314 4.664 4.350 -0.000 0.000 0.193 131 E C 1.169 177.829 176.600 0.099 0.000 0.956 131 E CA 1.157 57.584 56.400 0.046 0.000 0.846 131 E CB 0.490 30.228 29.700 0.063 0.000 0.827 131 E HN 0.918 nan 8.360 nan 0.000 0.466 132 C N 0.582 120.026 119.300 0.239 0.000 3.239 132 C HA 0.624 5.084 4.460 -0.000 0.000 0.329 132 C C -1.818 173.305 174.990 0.222 0.000 1.252 132 C CA -0.808 58.380 59.018 0.285 0.000 1.323 132 C CB 1.597 29.416 27.740 0.130 0.000 1.663 132 C HN 0.426 nan 8.230 nan 0.000 0.487 133 K N 3.703 124.185 120.400 0.138 0.000 2.502 133 K HA 0.834 5.154 4.320 -0.000 0.000 0.257 133 K C -1.617 174.959 176.600 -0.040 0.000 0.938 133 K CA -0.652 55.572 56.287 -0.104 0.000 0.819 133 K CB 1.970 34.178 32.500 -0.485 0.000 1.333 133 K HN 0.919 nan 8.250 nan 0.000 0.434 134 I N 0.428 120.968 120.570 -0.049 0.000 2.586 134 I HA 0.659 4.829 4.170 -0.000 0.000 0.288 134 I C -0.157 175.941 176.117 -0.031 0.000 1.147 134 I CA -0.597 60.699 61.300 -0.006 0.000 1.047 134 I CB 1.033 39.031 38.000 -0.003 0.000 1.244 134 I HN 1.058 nan 8.210 nan 0.000 0.429 135 G N 5.812 114.606 108.800 -0.009 0.000 2.347 135 G HA2 0.038 3.998 3.960 -0.000 0.000 0.341 135 G HA3 0.038 3.998 3.960 -0.000 0.000 0.341 135 G C -0.110 174.718 174.900 -0.121 0.000 1.287 135 G CA -0.343 44.721 45.100 -0.060 0.000 0.984 135 G HN 0.737 nan 8.290 nan 0.000 0.526 136 I N -1.108 119.374 120.570 -0.146 0.000 3.735 136 I HA 0.234 4.404 4.170 -0.000 0.000 0.310 136 I C 0.814 176.996 176.117 0.108 0.000 1.270 136 I CA 0.088 61.327 61.300 -0.102 0.000 1.207 136 I CB -1.306 36.646 38.000 -0.080 0.000 1.013 136 I HN 0.458 nan 8.210 nan 0.000 0.452 137 Q N 3.071 122.910 119.800 0.065 0.000 2.427 137 Q HA 0.087 4.427 4.340 -0.000 0.000 0.310 137 Q C -2.164 173.805 176.000 -0.053 0.000 1.167 137 Q CA -0.056 55.782 55.803 0.058 0.000 0.991 137 Q CB -0.227 28.487 28.738 -0.040 0.000 1.287 137 Q HN 0.300 nan 8.270 nan 0.000 0.443 138 P HA 0.218 nan 4.420 nan 0.000 0.306 138 P C -0.029 177.221 177.300 -0.084 0.000 1.399 138 P CA -0.363 62.666 63.100 -0.117 0.000 0.992 138 P CB 1.456 33.043 31.700 -0.188 0.000 1.148 139 G N 2.816 111.607 108.800 -0.015 0.000 2.529 139 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.167 139 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.167 139 G C 1.066 175.879 174.900 -0.146 0.000 1.615 139 G CA 0.604 45.721 45.100 0.029 0.000 0.885 139 G HN 0.779 nan 8.290 nan 0.000 0.394 140 H N 1.039 120.212 119.070 0.172 0.000 2.488 140 H HA -0.176 4.380 4.556 -0.000 0.000 0.297 140 H C 1.721 177.124 175.328 0.124 0.000 1.092 140 H CA 1.411 57.545 56.048 0.142 0.000 1.143 140 H CB -0.938 28.874 29.762 0.083 0.000 1.319 140 H HN 0.538 nan 8.280 nan 0.000 0.591 141 I N -1.936 118.211 120.570 -0.704 0.000 4.070 141 I HA 0.197 4.367 4.170 -0.000 0.000 0.328 141 I C 0.181 176.177 176.117 -0.202 0.000 1.298 141 I CA -0.488 60.578 61.300 -0.390 0.000 1.173 141 I CB -0.040 37.682 38.000 -0.462 0.000 1.051 141 I HN -0.043 nan 8.210 nan 0.000 0.409 142 H N 2.239 121.242 119.070 -0.113 0.000 2.488 142 H HA 0.642 5.198 4.556 -0.000 0.000 0.347 142 H C -0.298 175.054 175.328 0.039 0.000 1.174 142 H CA -0.782 55.261 56.048 -0.007 0.000 1.307 142 H CB 0.931 30.707 29.762 0.023 0.000 1.517 142 H HN -0.009 nan 8.280 nan 0.000 0.554 143 K N 1.978 122.494 120.400 0.195 0.000 2.513 143 K HA 0.311 4.631 4.320 -0.000 0.000 0.251 143 K C -3.201 173.485 176.600 0.143 0.000 0.939 143 K CA -2.135 54.238 56.287 0.143 0.000 0.793 143 K CB 1.793 34.354 32.500 0.103 0.000 1.241 143 K HN 0.315 nan 8.250 nan 0.000 0.431 144 P HA 0.074 nan 4.420 nan 0.000 0.262 144 P C -0.320 177.043 177.300 0.105 0.000 1.182 144 P CA 0.338 63.503 63.100 0.108 0.000 0.761 144 P CB 0.886 32.636 31.700 0.083 0.000 0.795 145 G N 2.518 111.380 108.800 0.103 0.000 2.529 145 G HA2 0.304 4.264 3.960 -0.000 0.000 0.238 145 G HA3 0.304 4.264 3.960 -0.000 0.000 0.238 145 G C -0.584 174.358 174.900 0.070 0.000 1.207 145 G CA -0.665 44.494 45.100 0.098 0.000 0.928 145 G HN 0.381 nan 8.290 nan 0.000 0.495 146 K N -0.352 120.075 120.400 0.045 0.000 2.438 146 K HA 0.433 4.753 4.320 -0.000 0.000 0.206 146 K C 0.006 176.567 176.600 -0.065 0.000 1.081 146 K CA -0.008 56.272 56.287 -0.011 0.000 1.053 146 K CB 1.404 33.876 32.500 -0.047 0.000 0.908 146 K HN 0.230 nan 8.250 nan 0.000 0.556 147 V N 1.488 121.382 119.914 -0.034 0.000 2.509 147 V HA 0.527 4.647 4.120 -0.000 0.000 0.284 147 V C 0.476 176.504 176.094 -0.110 0.000 1.047 147 V CA -0.850 61.394 62.300 -0.093 0.000 0.952 147 V CB 1.375 33.174 31.823 -0.039 0.000 0.988 147 V HN 0.279 nan 8.190 nan 0.000 0.469 148 G N 5.032 113.609 108.800 -0.371 0.000 2.417 148 G HA2 0.732 4.692 3.960 -0.000 0.000 0.320 148 G HA3 0.732 4.692 3.960 -0.000 0.000 0.320 148 G C -0.659 173.921 174.900 -0.533 0.000 1.204 148 G CA -0.560 44.078 45.100 -0.771 0.000 0.923 148 G HN 0.707 nan 8.290 nan 0.000 0.466 149 I N 0.243 120.825 120.570 0.020 0.000 2.646 149 I HA 0.749 4.919 4.170 -0.000 0.000 0.299 149 I C -0.904 175.415 176.117 0.337 0.000 1.036 149 I CA -1.344 60.035 61.300 0.132 0.000 1.074 149 I CB 1.889 39.959 38.000 0.117 0.000 1.258 149 I HN 0.149 nan 8.210 nan 0.000 0.430 150 V N 2.804 122.880 119.914 0.269 0.000 2.686 150 V HA 0.652 4.772 4.120 -0.000 0.000 0.306 150 V C -0.328 175.923 176.094 0.262 0.000 1.065 150 V CA -0.364 62.117 62.300 0.303 0.000 0.894 150 V CB 1.675 33.737 31.823 0.399 0.000 1.004 150 V HN 0.932 nan 8.190 nan 0.000 0.424 151 S N 2.787 118.609 115.700 0.204 0.000 2.543 151 S HA 0.441 4.911 4.470 -0.000 0.000 0.273 151 S C 0.044 174.677 174.600 0.055 0.000 1.152 151 S CA -0.698 57.598 58.200 0.160 0.000 0.910 151 S CB 2.049 65.305 63.200 0.093 0.000 1.105 151 S HN 0.718 nan 8.310 nan 0.000 0.465 152 R N 1.926 122.450 120.500 0.041 0.000 2.340 152 R HA 0.145 4.485 4.340 -0.000 0.000 0.215 152 R C -0.103 176.170 176.300 -0.045 0.000 1.017 152 R CA 0.335 56.397 56.100 -0.063 0.000 1.111 152 R CB -0.375 29.902 30.300 -0.038 0.000 1.049 152 R HN 0.613 nan 8.270 nan 0.000 0.490 153 S N -2.960 112.722 115.700 -0.031 0.000 2.583 153 S HA 0.283 4.753 4.470 -0.000 0.000 0.294 153 S C 0.475 175.024 174.600 -0.086 0.000 1.121 153 S CA -0.338 57.831 58.200 -0.052 0.000 0.910 153 S CB 1.222 64.399 63.200 -0.039 0.000 1.102 153 S HN 0.123 nan 8.310 nan 0.000 0.451 154 G N 2.321 111.041 108.800 -0.134 0.000 2.456 154 G HA2 0.001 3.961 3.960 -0.000 0.000 0.213 154 G HA3 0.001 3.961 3.960 -0.000 0.000 0.213 154 G C 1.488 176.015 174.900 -0.621 0.000 1.215 154 G CA 1.366 46.303 45.100 -0.271 0.000 0.805 154 G HN 1.281 nan 8.290 nan 0.000 0.537 155 T N 1.245 115.491 114.554 -0.512 0.000 2.620 155 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 155 T C 2.366 176.809 174.700 -0.429 0.000 1.044 155 T CA 1.478 63.244 62.100 -0.557 0.000 1.161 155 T CB -0.679 68.089 68.868 -0.167 0.000 0.862 155 T HN 0.115 nan 8.240 nan 0.000 0.438 156 L N 0.965 122.064 121.223 -0.207 0.000 1.963 156 L HA -0.231 4.109 4.340 -0.000 0.000 0.220 156 L C 3.160 179.976 176.870 -0.090 0.000 1.076 156 L CA 2.327 57.120 54.840 -0.079 0.000 0.772 156 L CB -1.597 40.463 42.059 0.002 0.000 0.892 156 L HN 0.382 nan 8.230 nan 0.000 0.435 157 T N -0.953 113.522 114.554 -0.132 0.000 2.653 157 T HA -0.289 4.061 4.350 -0.000 0.000 0.267 157 T C 1.644 176.361 174.700 0.029 0.000 1.037 157 T CA 2.144 64.209 62.100 -0.060 0.000 1.159 157 T CB -0.533 68.287 68.868 -0.081 0.000 0.859 157 T HN 0.238 nan 8.240 nan 0.000 0.449 158 Y N 1.827 122.133 120.300 0.010 0.000 2.241 158 Y HA -0.101 4.449 4.550 -0.000 0.000 0.286 158 Y C 2.499 178.368 175.900 -0.051 0.000 1.166 158 Y CA 0.164 58.246 58.100 -0.029 0.000 1.203 158 Y CB -0.862 37.598 38.460 -0.001 0.000 0.977 158 Y HN 0.381 nan 8.280 nan 0.000 0.529 159 E N -0.023 120.232 120.200 0.093 0.000 2.006 159 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 159 E C 2.509 179.104 176.600 -0.009 0.000 0.993 159 E CA 0.956 57.374 56.400 0.030 0.000 0.808 159 E CB -0.547 29.152 29.700 -0.001 0.000 0.764 159 E HN 0.348 nan 8.360 nan 0.000 0.449 160 A N 1.957 124.771 122.820 -0.011 0.000 1.859 160 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 160 A C 2.580 180.144 177.584 -0.032 0.000 1.242 160 A CA 2.969 54.991 52.037 -0.025 0.000 0.661 160 A CB -1.442 17.562 19.000 0.007 0.000 0.842 160 A HN 0.131 nan 8.150 nan 0.000 0.455 161 V N 0.532 120.437 119.914 -0.015 0.000 2.248 161 V HA -0.444 3.676 4.120 -0.000 0.000 0.254 161 V C 2.388 178.425 176.094 -0.095 0.000 1.050 161 V CA 3.290 65.541 62.300 -0.081 0.000 1.063 161 V CB -1.490 30.207 31.823 -0.211 0.000 0.688 161 V HN 0.737 nan 8.190 nan 0.000 0.474 162 K N 0.489 120.829 120.400 -0.101 0.000 2.037 162 K HA -0.344 3.976 4.320 -0.000 0.000 0.229 162 K C 2.162 178.725 176.600 -0.061 0.000 1.040 162 K CA 2.758 59.005 56.287 -0.067 0.000 0.981 162 K CB -0.985 31.499 32.500 -0.026 0.000 0.749 162 K HN 0.734 nan 8.250 nan 0.000 0.451 163 Q N -0.936 118.811 119.800 -0.088 0.000 1.943 163 Q HA -0.240 4.100 4.340 -0.000 0.000 0.213 163 Q C 2.117 177.999 176.000 -0.197 0.000 1.017 163 Q CA 2.898 58.595 55.803 -0.178 0.000 0.874 163 Q CB -0.929 27.652 28.738 -0.262 0.000 0.960 163 Q HN 0.790 nan 8.270 nan 0.000 0.417 164 T N -1.662 112.813 114.554 -0.132 0.000 2.918 164 T HA -0.171 4.179 4.350 -0.000 0.000 0.271 164 T C 1.710 176.414 174.700 0.006 0.000 1.104 164 T CA 1.753 63.844 62.100 -0.014 0.000 1.114 164 T CB -0.368 68.574 68.868 0.123 0.000 0.855 164 T HN 0.199 nan 8.240 nan 0.000 0.518 165 T N 1.579 116.123 114.554 -0.017 0.000 2.684 165 T HA -0.028 4.322 4.350 -0.000 0.000 0.253 165 T C 1.679 176.379 174.700 -0.000 0.000 1.057 165 T CA 1.109 63.214 62.100 0.008 0.000 1.162 165 T CB -0.672 68.189 68.868 -0.012 0.000 0.868 165 T HN 0.351 nan 8.240 nan 0.000 0.409 166 D N 0.594 121.002 120.400 0.014 0.000 2.191 166 D HA -0.131 4.509 4.640 -0.000 0.000 0.190 166 D C 1.420 177.773 176.300 0.089 0.000 1.007 166 D CA 1.344 55.380 54.000 0.060 0.000 0.865 166 D CB -0.375 40.486 40.800 0.102 0.000 0.929 166 D HN 0.384 nan 8.370 nan 0.000 0.447 167 Y N -0.203 119.919 120.300 -0.297 0.000 2.553 167 Y HA 0.210 4.760 4.550 -0.000 0.000 0.303 167 Y C 2.114 177.694 175.900 -0.532 0.000 1.194 167 Y CA 0.470 58.284 58.100 -0.476 0.000 1.305 167 Y CB -0.010 37.952 38.460 -0.830 0.000 1.045 167 Y HN 0.126 nan 8.280 nan 0.000 0.514 168 G N -1.127 107.590 108.800 -0.138 0.000 2.383 168 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.229 168 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.229 168 G C 1.103 176.053 174.900 0.083 0.000 1.089 168 G CA 0.377 45.445 45.100 -0.052 0.000 0.640 168 G HN 0.219 nan 8.290 nan 0.000 0.510 169 F N 1.599 121.600 119.950 0.086 0.000 2.070 169 F HA 0.246 4.773 4.527 -0.000 0.000 0.298 169 F C 2.378 178.206 175.800 0.047 0.000 1.189 169 F CA 2.625 60.658 58.000 0.056 0.000 1.223 169 F CB -1.419 37.607 39.000 0.042 0.000 0.939 169 F HN 1.737 nan 8.300 nan 0.000 0.531 170 G N -1.299 107.664 108.800 0.272 0.000 2.422 170 G HA2 0.245 4.205 3.960 -0.000 0.000 0.607 170 G HA3 0.245 4.205 3.960 -0.000 0.000 0.607 170 G C -1.613 173.379 174.900 0.154 0.000 1.270 170 G CA -0.699 44.502 45.100 0.167 0.000 0.992 170 G HN 0.493 nan 8.290 nan 0.000 0.499 171 Q N -0.911 118.974 119.800 0.141 0.000 2.340 171 Q HA 0.669 5.009 4.340 -0.000 0.000 0.276 171 Q C 0.882 176.964 176.000 0.138 0.000 1.048 171 Q CA -0.161 55.721 55.803 0.131 0.000 0.832 171 Q CB 2.039 30.880 28.738 0.172 0.000 1.373 171 Q HN 0.817 nan 8.270 nan 0.000 0.409 172 S N 0.079 115.857 115.700 0.130 0.000 2.343 172 S HA 0.029 4.499 4.470 -0.000 0.000 0.212 172 S C 0.478 175.190 174.600 0.186 0.000 1.033 172 S CA 1.120 59.415 58.200 0.159 0.000 1.004 172 S CB -0.167 63.156 63.200 0.205 0.000 0.977 172 S HN 0.721 nan 8.310 nan 0.000 0.427 173 T N 0.676 115.388 114.554 0.264 0.000 2.894 173 T HA 0.628 4.978 4.350 -0.000 0.000 0.309 173 T C -0.912 173.988 174.700 0.333 0.000 1.208 173 T CA -0.952 61.296 62.100 0.247 0.000 1.016 173 T CB 1.468 70.434 68.868 0.163 0.000 1.192 173 T HN 0.651 nan 8.240 nan 0.000 0.491 174 C N 0.988 120.434 119.300 0.245 0.000 2.441 174 C HA 0.888 5.348 4.460 -0.000 0.000 0.318 174 C C -0.227 174.872 174.990 0.182 0.000 1.222 174 C CA -0.978 58.194 59.018 0.258 0.000 1.474 174 C CB 0.156 28.045 27.740 0.249 0.000 2.125 174 C HN 0.803 nan 8.230 nan 0.000 0.479 175 V N 2.199 122.225 119.914 0.186 0.000 2.417 175 V HA 0.763 4.883 4.120 -0.000 0.000 0.291 175 V C 0.749 176.890 176.094 0.079 0.000 1.024 175 V CA -0.122 62.236 62.300 0.097 0.000 0.861 175 V CB 1.518 33.367 31.823 0.044 0.000 0.985 175 V HN 1.207 nan 8.190 nan 0.000 0.436 176 G N 3.413 112.236 108.800 0.039 0.000 2.320 176 G HA2 0.502 4.462 3.960 -0.000 0.000 0.300 176 G HA3 0.502 4.462 3.960 -0.000 0.000 0.300 176 G C 0.686 175.568 174.900 -0.030 0.000 1.126 176 G CA -0.423 44.684 45.100 0.012 0.000 0.896 176 G HN 0.966 nan 8.290 nan 0.000 0.436 177 I N 1.037 121.572 120.570 -0.057 0.000 3.427 177 I HA 0.473 4.643 4.170 -0.000 0.000 0.288 177 I C 0.900 176.944 176.117 -0.122 0.000 1.249 177 I CA 0.279 61.512 61.300 -0.112 0.000 1.421 177 I CB -0.165 37.725 38.000 -0.184 0.000 1.086 177 I HN 0.732 nan 8.210 nan 0.000 0.448 178 G N 0.745 109.485 108.800 -0.100 0.000 2.619 178 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.686 178 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.686 178 G C 0.196 175.036 174.900 -0.100 0.000 1.256 178 G CA -0.519 44.526 45.100 -0.091 0.000 0.826 178 G HN 0.434 nan 8.290 nan 0.000 0.619 179 G N -0.344 108.409 108.800 -0.078 0.000 3.284 179 G HA2 0.424 4.384 3.960 -0.000 0.000 0.236 179 G HA3 0.424 4.384 3.960 -0.000 0.000 0.236 179 G C 0.052 174.909 174.900 -0.073 0.000 1.158 179 G CA 0.593 45.649 45.100 -0.073 0.000 0.774 179 G HN 0.671 nan 8.290 nan 0.000 0.545 180 D N 0.588 120.940 120.400 -0.080 0.000 2.283 180 D HA 0.263 4.903 4.640 -0.000 0.000 0.248 180 D C -1.262 174.990 176.300 -0.080 0.000 1.072 180 D CA -1.948 52.009 54.000 -0.072 0.000 0.929 180 D CB 1.818 42.579 40.800 -0.066 0.000 1.182 180 D HN -0.097 nan 8.370 nan 0.000 0.433 181 P HA -0.078 nan 4.420 nan 0.000 0.216 181 P C 0.134 177.390 177.300 -0.073 0.000 1.150 181 P CA 1.185 64.246 63.100 -0.065 0.000 0.843 181 P CB 0.404 32.074 31.700 -0.050 0.000 0.787 182 I N -0.107 120.419 120.570 -0.072 0.000 2.468 182 I HA 0.332 4.502 4.170 -0.000 0.000 0.284 182 I C -2.701 173.365 176.117 -0.084 0.000 1.038 182 I CA -2.350 58.904 61.300 -0.076 0.000 1.083 182 I CB 2.714 40.678 38.000 -0.060 0.000 1.223 182 I HN -0.191 nan 8.210 nan 0.000 0.443 183 P HA 0.325 nan 4.420 nan 0.000 0.295 183 P C 0.693 177.932 177.300 -0.101 0.000 1.319 183 P CA -0.416 62.619 63.100 -0.108 0.000 0.940 183 P CB 1.841 33.455 31.700 -0.143 0.000 1.192 184 G N 1.885 110.630 108.800 -0.092 0.000 2.764 184 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 184 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 184 G C -0.008 174.837 174.900 -0.092 0.000 1.259 184 G CA 0.842 45.891 45.100 -0.085 0.000 0.793 184 G HN 0.644 nan 8.290 nan 0.000 0.633 185 S N 0.363 115.999 115.700 -0.106 0.000 2.473 185 S HA 0.515 4.985 4.470 -0.000 0.000 0.307 185 S C -0.230 174.284 174.600 -0.144 0.000 1.094 185 S CA -0.679 57.453 58.200 -0.112 0.000 1.070 185 S CB 1.971 65.108 63.200 -0.105 0.000 1.019 185 S HN 0.796 nan 8.310 nan 0.000 0.480 186 N N 1.026 119.635 118.700 -0.152 0.000 2.514 186 N HA 0.446 5.186 4.740 -0.000 0.000 0.299 186 N C 0.406 175.820 175.510 -0.160 0.000 1.292 186 N CA -0.799 52.120 53.050 -0.219 0.000 0.963 186 N CB -0.182 38.203 38.487 -0.170 0.000 1.124 186 N HN 0.272 nan 8.380 nan 0.000 0.580 187 F N -0.063 119.834 119.950 -0.089 0.000 2.021 187 F HA -0.183 4.343 4.527 -0.000 0.000 0.297 187 F C 2.224 177.939 175.800 -0.142 0.000 1.152 187 F CA 1.206 59.156 58.000 -0.084 0.000 1.201 187 F CB -0.990 37.969 39.000 -0.068 0.000 0.951 187 F HN 0.390 nan 8.300 nan 0.000 0.504 188 I N -0.114 120.459 120.570 0.005 0.000 2.143 188 I HA -0.397 3.772 4.170 -0.000 0.000 0.245 188 I C 2.153 178.103 176.117 -0.278 0.000 1.068 188 I CA 1.863 62.954 61.300 -0.348 0.000 1.326 188 I CB -0.816 36.923 38.000 -0.435 0.000 1.028 188 I HN 0.204 nan 8.210 nan 0.000 0.412 189 D N 1.245 121.541 120.400 -0.174 0.000 2.127 189 D HA -0.203 4.437 4.640 -0.000 0.000 0.190 189 D C 2.084 178.309 176.300 -0.125 0.000 1.000 189 D CA 1.524 55.438 54.000 -0.142 0.000 0.839 189 D CB -0.404 40.328 40.800 -0.114 0.000 0.955 189 D HN 0.270 nan 8.370 nan 0.000 0.446 190 I N 0.812 121.324 120.570 -0.097 0.000 2.286 190 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 190 I C 2.661 178.729 176.117 -0.081 0.000 1.115 190 I CA 0.474 61.695 61.300 -0.132 0.000 1.392 190 I CB -1.453 36.469 38.000 -0.129 0.000 1.065 190 I HN 0.049 nan 8.210 nan 0.000 0.418 191 L N 0.477 121.726 121.223 0.042 0.000 1.933 191 L HA -0.290 4.050 4.340 -0.000 0.000 0.220 191 L C 2.626 179.585 176.870 0.148 0.000 1.078 191 L CA 1.902 56.840 54.840 0.164 0.000 0.773 191 L CB -0.590 41.521 42.059 0.087 0.000 0.890 191 L HN 0.260 nan 8.230 nan 0.000 0.434 192 E N -0.222 120.010 120.200 0.053 0.000 2.170 192 E HA -0.356 3.994 4.350 -0.000 0.000 0.229 192 E C 2.198 178.853 176.600 0.091 0.000 1.074 192 E CA 2.843 59.325 56.400 0.137 0.000 0.930 192 E CB -0.197 29.537 29.700 0.056 0.000 0.806 192 E HN 0.399 nan 8.360 nan 0.000 0.478 193 M N -0.769 118.819 119.600 -0.020 0.000 2.192 193 M HA -0.219 4.261 4.480 -0.000 0.000 0.259 193 M C 2.122 178.411 176.300 -0.019 0.000 1.071 193 M CA 1.514 56.769 55.300 -0.075 0.000 1.082 193 M CB -0.777 31.692 32.600 -0.218 0.000 1.373 193 M HN 0.094 nan 8.290 nan 0.000 0.408 194 F N 1.255 121.235 119.950 0.049 0.000 2.074 194 F HA -0.133 4.394 4.527 -0.000 0.000 0.293 194 F C 2.641 178.471 175.800 0.050 0.000 1.116 194 F CA 1.899 59.928 58.000 0.047 0.000 1.212 194 F CB -1.084 37.945 39.000 0.047 0.000 0.998 194 F HN 0.168 nan 8.300 nan 0.000 0.471 195 E N 0.641 121.009 120.200 0.280 0.000 2.187 195 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 195 E C 1.543 178.222 176.600 0.131 0.000 1.004 195 E CA 1.683 58.189 56.400 0.177 0.000 0.813 195 E CB -0.253 29.555 29.700 0.181 0.000 0.736 195 E HN 0.281 nan 8.360 nan 0.000 0.468 196 K N -0.052 120.426 120.400 0.130 0.000 2.404 196 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 196 K C -0.382 176.271 176.600 0.087 0.000 1.023 196 K CA 0.418 56.760 56.287 0.091 0.000 1.094 196 K CB 0.255 32.798 32.500 0.073 0.000 0.841 196 K HN 0.117 nan 8.250 nan 0.000 0.523 197 D N 0.844 121.318 120.400 0.123 0.000 2.317 197 D HA 0.085 4.725 4.640 -0.000 0.000 0.234 197 D C -1.722 174.636 176.300 0.097 0.000 1.112 197 D CA -2.529 51.541 54.000 0.117 0.000 0.840 197 D CB 1.393 42.279 40.800 0.143 0.000 1.078 197 D HN -0.215 nan 8.370 nan 0.000 0.486 198 P HA -0.268 nan 4.420 nan 0.000 0.212 198 P C 1.307 178.640 177.300 0.054 0.000 1.178 198 P CA 1.391 64.522 63.100 0.051 0.000 0.915 198 P CB 0.028 31.753 31.700 0.041 0.000 0.788 199 Q N -0.042 119.796 119.800 0.064 0.000 2.217 199 Q HA -0.126 4.214 4.340 -0.000 0.000 0.209 199 Q C -0.114 175.921 176.000 0.058 0.000 0.988 199 Q CA 1.381 57.222 55.803 0.063 0.000 0.878 199 Q CB -0.863 27.918 28.738 0.073 0.000 0.909 199 Q HN 0.154 nan 8.270 nan 0.000 0.424 200 T N 1.477 116.080 114.554 0.081 0.000 2.737 200 T HA 0.092 4.442 4.350 -0.000 0.000 0.296 200 T C 0.038 174.731 174.700 -0.013 0.000 0.922 200 T CA -0.220 61.901 62.100 0.035 0.000 1.079 200 T CB 1.241 70.148 68.868 0.065 0.000 0.892 200 T HN 0.311 nan 8.240 nan 0.000 0.514 201 E N 1.358 121.523 120.200 -0.059 0.000 2.276 201 E HA 0.329 4.679 4.350 -0.000 0.000 0.193 201 E C 0.775 177.302 176.600 -0.122 0.000 0.983 201 E CA -0.040 56.313 56.400 -0.079 0.000 0.861 201 E CB 0.475 30.124 29.700 -0.084 0.000 0.817 201 E HN 0.702 nan 8.360 nan 0.000 0.485 202 A N 0.760 123.476 122.820 -0.174 0.000 2.588 202 A HA 0.709 5.028 4.320 -0.000 0.000 0.290 202 A C -1.519 175.912 177.584 -0.256 0.000 1.136 202 A CA -0.686 51.237 52.037 -0.191 0.000 0.681 202 A CB 1.232 20.116 19.000 -0.194 0.000 1.282 202 A HN 0.056 nan 8.150 nan 0.000 0.421 203 I N 0.144 120.590 120.570 -0.208 0.000 2.582 203 I HA 0.493 4.663 4.170 -0.000 0.000 0.292 203 I C -1.102 174.928 176.117 -0.146 0.000 1.066 203 I CA -0.973 60.181 61.300 -0.243 0.000 1.053 203 I CB 2.315 40.153 38.000 -0.270 0.000 1.241 203 I HN 0.292 nan 8.210 nan 0.000 0.421 204 V N 6.262 126.090 119.914 -0.143 0.000 2.357 204 V HA 0.445 4.565 4.120 -0.000 0.000 0.284 204 V C -0.155 175.916 176.094 -0.039 0.000 1.018 204 V CA -0.457 61.805 62.300 -0.064 0.000 0.841 204 V CB 1.494 33.299 31.823 -0.031 0.000 0.991 204 V HN 0.720 nan 8.190 nan 0.000 0.437 205 M N 6.921 126.491 119.600 -0.049 0.000 2.243 205 M HA 0.627 5.107 4.480 -0.000 0.000 0.324 205 M C -1.643 174.616 176.300 -0.069 0.000 1.031 205 M CA -0.369 54.882 55.300 -0.081 0.000 0.949 205 M CB 1.269 33.729 32.600 -0.234 0.000 1.615 205 M HN 0.509 nan 8.290 nan 0.000 0.430 206 I N 4.782 125.366 120.570 0.022 0.000 2.362 206 I HA 0.589 4.759 4.170 -0.000 0.000 0.289 206 I C 0.342 176.514 176.117 0.093 0.000 0.994 206 I CA -0.583 60.740 61.300 0.040 0.000 1.158 206 I CB 1.620 39.674 38.000 0.091 0.000 1.315 206 I HN 0.889 nan 8.210 nan 0.000 0.451 207 G N 5.096 113.870 108.800 -0.043 0.000 3.211 207 G HA2 0.848 4.808 3.960 -0.000 0.000 0.262 207 G HA3 0.848 4.808 3.960 -0.000 0.000 0.262 207 G C -1.241 173.592 174.900 -0.112 0.000 1.352 207 G CA -0.311 44.816 45.100 0.044 0.000 1.004 207 G HN 0.682 nan 8.290 nan 0.000 0.559 208 E N -1.882 118.264 120.200 -0.091 0.000 2.417 208 E HA 0.299 4.649 4.350 -0.000 0.000 0.280 208 E C -0.390 176.153 176.600 -0.094 0.000 1.112 208 E CA -1.003 55.319 56.400 -0.130 0.000 0.863 208 E CB 0.740 30.387 29.700 -0.088 0.000 1.346 208 E HN 0.814 nan 8.360 nan 0.000 0.443 209 I N -0.680 119.837 120.570 -0.089 0.000 3.332 209 I HA 0.439 4.609 4.170 -0.000 0.000 0.280 209 I C 0.820 176.911 176.117 -0.042 0.000 1.285 209 I CA 0.825 62.088 61.300 -0.061 0.000 1.347 209 I CB -0.407 37.565 38.000 -0.046 0.000 1.353 209 I HN 0.913 nan 8.210 nan 0.000 0.611 210 G N 1.709 110.490 108.800 -0.032 0.000 2.981 210 G HA2 0.419 4.378 3.960 -0.000 0.000 0.686 210 G HA3 0.419 4.378 3.960 -0.000 0.000 0.686 210 G C 0.045 174.930 174.900 -0.025 0.000 1.068 210 G CA -0.278 44.806 45.100 -0.027 0.000 0.806 210 G HN 2.638 nan 8.290 nan 0.000 0.568 211 G N 0.256 109.045 108.800 -0.019 0.000 2.500 211 G HA2 0.474 4.433 3.960 -0.000 0.000 0.209 211 G HA3 0.474 4.433 3.960 -0.000 0.000 0.209 211 G C 0.724 175.624 174.900 -0.001 0.000 1.283 211 G CA 1.005 46.096 45.100 -0.016 0.000 0.960 211 G HN 2.756 nan 8.290 nan 0.000 0.528 212 S N -2.878 112.829 115.700 0.013 0.000 2.631 212 S HA 0.547 5.017 4.470 -0.000 0.000 0.248 212 S C 1.942 176.583 174.600 0.068 0.000 0.949 212 S CA 1.443 59.662 58.200 0.031 0.000 1.470 212 S CB -0.173 63.038 63.200 0.019 0.000 1.248 212 S HN 2.391 nan 8.310 nan 0.000 0.662 213 A N 2.173 125.046 122.820 0.088 0.000 1.948 213 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 213 A C 1.911 179.693 177.584 0.331 0.000 1.177 213 A CA 2.038 54.181 52.037 0.175 0.000 0.636 213 A CB -0.744 18.325 19.000 0.115 0.000 0.815 213 A HN 0.649 nan 8.150 nan 0.000 0.449 214 E N -0.197 120.195 120.200 0.320 0.000 2.031 214 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 214 E C 1.975 178.591 176.600 0.027 0.000 0.994 214 E CA 1.500 57.962 56.400 0.102 0.000 0.800 214 E CB -0.253 29.472 29.700 0.042 0.000 0.752 214 E HN 0.674 nan 8.360 nan 0.000 0.447 215 E N 1.123 121.349 120.200 0.043 0.000 2.048 215 E HA -0.247 4.103 4.350 -0.000 0.000 0.202 215 E C 1.982 178.613 176.600 0.051 0.000 1.021 215 E CA 1.767 58.186 56.400 0.032 0.000 0.825 215 E CB -0.190 29.528 29.700 0.031 0.000 0.756 215 E HN 0.298 nan 8.360 nan 0.000 0.454 216 E N 0.334 120.576 120.200 0.070 0.000 2.086 216 E HA -0.286 4.064 4.350 -0.000 0.000 0.200 216 E C 2.091 178.756 176.600 0.108 0.000 1.012 216 E CA 1.187 57.637 56.400 0.083 0.000 0.812 216 E CB -0.323 29.419 29.700 0.070 0.000 0.743 216 E HN 0.323 nan 8.360 nan 0.000 0.453 217 A N 1.758 124.640 122.820 0.104 0.000 1.917 217 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 217 A C 2.249 179.900 177.584 0.111 0.000 1.182 217 A CA 1.950 54.034 52.037 0.078 0.000 0.633 217 A CB -1.021 17.934 19.000 -0.074 0.000 0.819 217 A HN 0.328 nan 8.150 nan 0.000 0.448 218 A N -0.342 122.507 122.820 0.048 0.000 2.673 218 A HA 0.020 4.340 4.320 -0.000 0.000 0.193 218 A C 2.565 180.214 177.584 0.108 0.000 1.078 218 A CA 3.017 55.086 52.037 0.055 0.000 0.969 218 A CB -1.643 17.375 19.000 0.030 0.000 0.792 218 A HN 1.705 nan 8.150 nan 0.000 0.564 219 A N -1.703 121.168 122.820 0.085 0.000 1.971 219 A HA -0.360 3.960 4.320 -0.000 0.000 0.231 219 A C 2.082 179.739 177.584 0.121 0.000 1.546 219 A CA 3.115 55.203 52.037 0.085 0.000 0.716 219 A CB -1.558 17.492 19.000 0.085 0.000 0.839 219 A HN 1.361 nan 8.150 nan 0.000 0.513 220 Y N -0.168 120.162 120.300 0.050 0.000 2.006 220 Y HA -0.248 4.302 4.550 -0.000 0.000 0.266 220 Y C 2.160 178.130 175.900 0.117 0.000 1.133 220 Y CA 2.057 60.200 58.100 0.071 0.000 1.098 220 Y CB -0.776 37.711 38.460 0.044 0.000 0.969 220 Y HN 0.287 nan 8.280 nan 0.000 0.482 221 I N 1.018 121.759 120.570 0.286 0.000 2.103 221 I HA -0.479 3.691 4.170 -0.000 0.000 0.241 221 I C 2.790 178.891 176.117 -0.027 0.000 1.036 221 I CA 2.306 63.697 61.300 0.153 0.000 1.300 221 I CB -0.599 37.507 38.000 0.177 0.000 1.010 221 I HN 0.372 nan 8.210 nan 0.000 0.406 222 K N 0.808 121.212 120.400 0.008 0.000 2.032 222 K HA -0.308 4.012 4.320 -0.000 0.000 0.218 222 K C 1.861 178.415 176.600 -0.077 0.000 1.054 222 K CA 2.452 58.726 56.287 -0.021 0.000 0.941 222 K CB -0.389 32.111 32.500 -0.002 0.000 0.720 222 K HN 0.513 nan 8.250 nan 0.000 0.449 223 E N -1.194 118.952 120.200 -0.090 0.000 2.465 223 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 223 E C 0.065 176.417 176.600 -0.413 0.000 1.053 223 E CA 0.154 56.455 56.400 -0.165 0.000 0.869 223 E CB 0.234 29.895 29.700 -0.065 0.000 0.977 223 E HN 0.438 nan 8.360 nan 0.000 0.483 224 H N -1.430 117.402 119.070 -0.396 0.000 3.650 224 H HA 0.216 4.772 4.556 -0.000 0.000 0.260 224 H C -0.950 174.203 175.328 -0.292 0.000 1.194 224 H CA -0.087 55.672 56.048 -0.481 0.000 1.135 224 H CB 1.754 30.898 29.762 -1.031 0.000 1.612 224 H HN 0.001 nan 8.280 nan 0.000 0.703 225 V N 2.271 122.119 119.914 -0.109 0.000 2.376 225 V HA 0.265 4.385 4.120 -0.000 0.000 0.287 225 V C 1.147 177.233 176.094 -0.013 0.000 1.015 225 V CA 0.329 62.637 62.300 0.013 0.000 0.834 225 V CB 1.245 33.154 31.823 0.143 0.000 1.001 225 V HN 0.517 nan 8.190 nan 0.000 0.428 226 T N 4.835 119.385 114.554 -0.006 0.000 2.684 226 T HA 0.071 4.421 4.350 -0.000 0.000 0.253 226 T C 0.914 175.608 174.700 -0.011 0.000 1.057 226 T CA 0.563 62.652 62.100 -0.018 0.000 1.162 226 T CB -0.278 68.580 68.868 -0.016 0.000 0.868 226 T HN 0.708 nan 8.240 nan 0.000 0.409 227 K N 3.118 123.518 120.400 0.001 0.000 2.606 227 K HA 0.067 4.387 4.320 -0.000 0.000 0.279 227 K C -2.391 174.195 176.600 -0.023 0.000 0.961 227 K CA -0.633 55.646 56.287 -0.014 0.000 1.002 227 K CB -0.599 31.894 32.500 -0.011 0.000 0.871 227 K HN 0.388 nan 8.250 nan 0.000 0.508 228 P HA 0.235 nan 4.420 nan 0.000 0.282 228 P C -0.813 176.454 177.300 -0.055 0.000 1.249 228 P CA -0.482 62.592 63.100 -0.044 0.000 0.806 228 P CB 1.264 32.931 31.700 -0.056 0.000 0.984 229 V N 2.747 122.637 119.914 -0.039 0.000 2.925 229 V HA 0.394 4.513 4.120 -0.000 0.000 0.311 229 V C -0.776 175.301 176.094 -0.030 0.000 1.104 229 V CA -0.880 61.392 62.300 -0.047 0.000 0.954 229 V CB 2.744 34.540 31.823 -0.046 0.000 1.022 229 V HN 0.249 nan 8.190 nan 0.000 0.427 230 V N 3.712 123.606 119.914 -0.034 0.000 2.448 230 V HA 0.848 4.968 4.120 -0.000 0.000 0.295 230 V C 0.421 176.519 176.094 0.007 0.000 1.025 230 V CA -0.189 62.111 62.300 -0.001 0.000 0.859 230 V CB 1.475 33.300 31.823 0.004 0.000 0.988 230 V HN 1.011 nan 8.190 nan 0.000 0.431 231 G N 2.840 111.666 108.800 0.043 0.000 2.590 231 G HA2 0.571 4.531 3.960 -0.000 0.000 0.310 231 G HA3 0.571 4.531 3.960 -0.000 0.000 0.310 231 G C -1.949 173.047 174.900 0.160 0.000 1.347 231 G CA -0.472 44.651 45.100 0.038 0.000 0.963 231 G HN 0.541 nan 8.290 nan 0.000 0.494 232 Y N 3.072 123.364 120.300 -0.013 0.000 2.341 232 Y HA 0.734 5.284 4.550 -0.000 0.000 0.338 232 Y C -0.548 175.239 175.900 -0.190 0.000 0.965 232 Y CA -1.512 56.588 58.100 0.000 0.000 1.108 232 Y CB 1.214 39.691 38.460 0.028 0.000 1.180 232 Y HN 0.426 nan 8.280 nan 0.000 0.458 233 I N 4.465 124.204 120.570 -1.385 0.000 2.910 233 I HA 0.850 5.020 4.170 -0.000 0.000 0.310 233 I C -0.691 174.625 176.117 -1.335 0.000 1.043 233 I CA -1.209 59.314 61.300 -1.295 0.000 1.053 233 I CB 2.055 39.256 38.000 -1.332 0.000 1.242 233 I HN 0.767 nan 8.210 nan 0.000 0.452 234 A N 1.816 124.222 122.820 -0.691 0.000 2.556 234 A HA 0.756 5.076 4.320 -0.000 0.000 0.294 234 A C 0.031 177.517 177.584 -0.163 0.000 1.091 234 A CA 0.049 51.871 52.037 -0.358 0.000 0.704 234 A CB 1.652 20.548 19.000 -0.173 0.000 1.300 234 A HN 1.173 nan 8.150 nan 0.000 0.406 235 G N -0.549 108.221 108.800 -0.050 0.000 2.135 235 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.183 235 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.183 235 G C 0.710 175.615 174.900 0.008 0.000 1.004 235 G CA 0.374 45.463 45.100 -0.018 0.000 0.677 235 G HN 1.338 nan 8.290 nan 0.000 0.512 236 V N 1.068 121.009 119.914 0.045 0.000 2.392 236 V HA -0.159 3.960 4.120 -0.000 0.000 0.249 236 V C 2.936 179.065 176.094 0.059 0.000 1.059 236 V CA 3.173 65.520 62.300 0.079 0.000 1.051 236 V CB -0.454 31.454 31.823 0.141 0.000 0.658 236 V HN 0.990 nan 8.190 nan 0.000 0.455 237 T N -1.641 112.947 114.554 0.057 0.000 3.194 237 T HA 0.353 4.703 4.350 -0.000 0.000 0.251 237 T C 0.563 175.281 174.700 0.030 0.000 1.132 237 T CA 0.499 62.625 62.100 0.044 0.000 1.028 237 T CB -0.290 68.606 68.868 0.047 0.000 0.976 237 T HN 0.441 nan 8.240 nan 0.000 0.535 238 A N 2.845 125.679 122.820 0.024 0.000 2.322 238 A HA 0.692 5.012 4.320 -0.000 0.000 0.269 238 A C -2.080 175.511 177.584 0.011 0.000 1.094 238 A CA -1.535 50.510 52.037 0.014 0.000 0.807 238 A CB 0.221 19.224 19.000 0.006 0.000 1.047 238 A HN 0.484 nan 8.150 nan 0.000 0.487 239 P HA 0.331 nan 4.420 nan 0.000 0.285 239 P C -0.930 176.371 177.300 0.002 0.000 1.269 239 P CA -0.675 62.429 63.100 0.006 0.000 0.844 239 P CB 0.822 32.525 31.700 0.006 0.000 1.094 240 K N 0.213 120.615 120.400 0.003 0.000 2.380 240 K HA 0.221 4.541 4.320 -0.000 0.000 0.267 240 K C 1.082 177.681 176.600 -0.002 0.000 0.990 240 K CA 0.426 56.713 56.287 0.000 0.000 0.946 240 K CB -0.450 32.050 32.500 0.002 0.000 0.937 240 K HN 0.871 nan 8.250 nan 0.000 0.491 241 G N 1.836 110.633 108.800 -0.004 0.000 2.379 241 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.297 241 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.297 241 G C -0.261 174.635 174.900 -0.006 0.000 1.004 241 G CA 0.784 45.881 45.100 -0.005 0.000 0.921 241 G HN 0.536 nan 8.290 nan 0.000 0.511 242 K N -0.702 119.695 120.400 -0.006 0.000 2.482 242 K HA 0.401 4.720 4.320 -0.000 0.000 0.251 242 K C 0.414 177.009 176.600 -0.009 0.000 0.936 242 K CA -1.023 55.261 56.287 -0.006 0.000 0.791 242 K CB 1.403 33.901 32.500 -0.003 0.000 1.213 242 K HN 0.307 nan 8.250 nan 0.000 0.428 243 R N 4.787 125.281 120.500 -0.010 0.000 2.347 243 R HA 0.179 4.519 4.340 -0.000 0.000 0.304 243 R C -0.675 175.619 176.300 -0.010 0.000 1.072 243 R CA -0.036 56.057 56.100 -0.012 0.000 0.980 243 R CB 0.479 30.770 30.300 -0.015 0.000 0.986 243 R HN 0.503 nan 8.270 nan 0.000 0.448 244 M N 4.510 124.103 119.600 -0.011 0.000 2.754 244 M HA 0.215 4.695 4.480 -0.000 0.000 0.327 244 M C 0.531 176.824 176.300 -0.011 0.000 1.288 244 M CA 0.010 55.305 55.300 -0.009 0.000 1.324 244 M CB 0.180 32.775 32.600 -0.009 0.000 1.169 244 M HN 1.034 nan 8.290 nan 0.000 0.494 248 G N 0.514 109.288 108.800 -0.044 0.000 3.496 248 G HA2 0.508 4.468 3.960 -0.000 0.000 0.273 248 G HA3 0.508 4.468 3.960 -0.000 0.000 0.273 248 G C 0.318 175.192 174.900 -0.044 0.000 1.279 248 G CA 1.040 46.112 45.100 -0.047 0.000 1.041 248 G HN 1.366 nan 8.290 nan 0.000 0.539 249 A N 0.867 123.665 122.820 -0.037 0.000 2.923 249 A HA 0.723 5.043 4.320 -0.000 0.000 0.343 249 A C -0.522 177.046 177.584 -0.027 0.000 1.199 249 A CA -0.563 51.454 52.037 -0.034 0.000 0.878 249 A CB 0.065 19.045 19.000 -0.033 0.000 1.104 249 A HN 0.512 nan 8.150 nan 0.000 0.483 250 I N -0.139 120.416 120.570 -0.025 0.000 3.093 250 I HA 0.577 4.747 4.170 -0.000 0.000 0.308 250 I C -1.979 174.127 176.117 -0.017 0.000 1.303 250 I CA -1.306 59.982 61.300 -0.019 0.000 0.975 250 I CB 2.029 40.018 38.000 -0.018 0.000 1.286 250 I HN 0.249 nan 8.210 nan 0.000 0.459 251 I N 5.029 125.592 120.570 -0.013 0.000 2.371 251 I HA 0.385 4.555 4.170 -0.000 0.000 0.282 251 I C 0.434 176.546 176.117 -0.009 0.000 1.031 251 I CA -0.235 61.059 61.300 -0.011 0.000 1.180 251 I CB 1.564 39.559 38.000 -0.008 0.000 1.336 251 I HN 0.635 nan 8.210 nan 0.000 0.467 252 A N 5.651 128.465 122.820 -0.010 0.000 2.507 252 A HA 0.384 4.704 4.320 -0.000 0.000 0.281 252 A C 1.238 178.819 177.584 -0.006 0.000 1.154 252 A CA 0.278 52.310 52.037 -0.009 0.000 0.828 252 A CB -0.898 18.096 19.000 -0.010 0.000 1.069 252 A HN 1.029 nan 8.150 nan 0.000 0.522 253 G N 2.637 111.434 108.800 -0.005 0.000 2.447 253 G HA2 0.221 4.181 3.960 -0.000 0.000 0.257 253 G HA3 0.221 4.181 3.960 -0.000 0.000 0.257 253 G C 1.282 176.182 174.900 -0.001 0.000 0.220 253 G CA 0.767 45.865 45.100 -0.003 0.000 1.103 253 G HN 2.576 nan 8.290 nan 0.000 0.502 254 G N 0.837 109.637 108.800 -0.000 0.000 2.395 254 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.292 254 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.292 254 G C 0.253 175.154 174.900 0.002 0.000 0.953 254 G CA 1.090 46.191 45.100 0.002 0.000 1.207 254 G HN 0.999 nan 8.290 nan 0.000 0.503 255 K N -0.659 119.740 120.400 -0.001 0.000 2.542 255 K HA 0.576 4.896 4.320 -0.000 0.000 0.259 255 K C 0.624 177.221 176.600 -0.004 0.000 0.932 255 K CA 0.142 56.428 56.287 -0.001 0.000 0.820 255 K CB 1.347 33.847 32.500 -0.001 0.000 1.345 255 K HN 1.466 nan 8.250 nan 0.000 0.432 256 G N 1.688 110.486 108.800 -0.004 0.000 2.132 256 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.228 256 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.228 256 G C 0.181 175.070 174.900 -0.017 0.000 1.000 256 G CA 0.639 45.733 45.100 -0.011 0.000 0.693 256 G HN 0.819 nan 8.290 nan 0.000 0.515 257 T N -2.419 112.130 114.554 -0.008 0.000 2.856 257 T HA 0.647 4.997 4.350 -0.000 0.000 0.306 257 T C 1.768 176.459 174.700 -0.015 0.000 1.062 257 T CA 0.543 62.640 62.100 -0.005 0.000 1.083 257 T CB 1.673 70.548 68.868 0.011 0.000 0.984 257 T HN 1.467 nan 8.240 nan 0.000 0.542 258 A N 1.670 124.479 122.820 -0.017 0.000 1.930 258 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 258 A C 2.118 179.745 177.584 0.072 0.000 1.175 258 A CA 1.411 53.419 52.037 -0.048 0.000 0.627 258 A CB -0.702 18.271 19.000 -0.045 0.000 0.815 258 A HN 0.954 nan 8.150 nan 0.000 0.443 259 D N -0.598 119.883 120.400 0.135 0.000 2.091 259 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 259 D C 1.759 178.156 176.300 0.161 0.000 0.980 259 D CA 1.116 55.247 54.000 0.218 0.000 0.831 259 D CB -0.425 40.452 40.800 0.128 0.000 0.987 259 D HN 0.552 nan 8.370 nan 0.000 0.460 260 E N 0.795 121.045 120.200 0.083 0.000 2.200 260 E HA -0.285 4.065 4.350 -0.000 0.000 0.211 260 E C 1.955 178.588 176.600 0.055 0.000 1.048 260 E CA 1.558 57.991 56.400 0.054 0.000 0.851 260 E CB 0.059 29.776 29.700 0.028 0.000 0.747 260 E HN 0.223 nan 8.360 nan 0.000 0.462 261 K N -0.678 119.741 120.400 0.032 0.000 2.031 261 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 261 K C 2.013 178.629 176.600 0.026 0.000 1.049 261 K CA 0.930 57.204 56.287 -0.021 0.000 0.939 261 K CB -0.230 32.196 32.500 -0.122 0.000 0.717 261 K HN 0.030 nan 8.250 nan 0.000 0.438 262 F N 1.702 121.627 119.950 -0.041 0.000 2.091 262 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 262 F C 2.319 178.105 175.800 -0.023 0.000 1.103 262 F CA 1.169 59.146 58.000 -0.038 0.000 1.228 262 F CB -0.955 38.026 39.000 -0.031 0.000 0.984 262 F HN 0.049 nan 8.300 nan 0.000 0.477 263 A N 0.133 123.077 122.820 0.207 0.000 1.836 263 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 263 A C 2.485 180.116 177.584 0.079 0.000 1.214 263 A CA 2.626 54.725 52.037 0.103 0.000 0.636 263 A CB -1.650 17.391 19.000 0.068 0.000 0.847 263 A HN 0.422 nan 8.150 nan 0.000 0.451 264 A N -0.901 121.955 122.820 0.059 0.000 1.997 264 A HA -0.285 4.035 4.320 -0.000 0.000 0.226 264 A C 2.171 179.776 177.584 0.036 0.000 1.327 264 A CA 2.244 54.305 52.037 0.039 0.000 0.693 264 A CB -0.911 18.106 19.000 0.028 0.000 0.832 264 A HN 0.555 nan 8.150 nan 0.000 0.497 265 L N -1.698 119.553 121.223 0.047 0.000 2.044 265 L HA -0.175 4.164 4.340 -0.000 0.000 0.205 265 L C 2.610 179.508 176.870 0.045 0.000 1.075 265 L CA 1.997 56.858 54.840 0.036 0.000 0.747 265 L CB -0.897 41.184 42.059 0.037 0.000 0.903 265 L HN 0.554 nan 8.230 nan 0.000 0.435 266 E N 0.384 120.623 120.200 0.065 0.000 2.033 266 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 266 E C 2.235 178.852 176.600 0.027 0.000 1.011 266 E CA 1.642 58.068 56.400 0.044 0.000 0.815 266 E CB -0.300 29.422 29.700 0.037 0.000 0.755 266 E HN 0.482 nan 8.360 nan 0.000 0.451 267 A N 1.314 124.149 122.820 0.026 0.000 1.927 267 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 267 A C 2.310 179.902 177.584 0.015 0.000 1.185 267 A CA 2.018 54.065 52.037 0.018 0.000 0.639 267 A CB -0.931 18.080 19.000 0.019 0.000 0.820 267 A HN 0.322 nan 8.150 nan 0.000 0.451 268 A N -1.379 121.452 122.820 0.018 0.000 2.264 268 A HA 0.390 4.710 4.320 -0.000 0.000 0.207 268 A C 1.617 179.205 177.584 0.008 0.000 1.196 268 A CA 1.178 53.223 52.037 0.014 0.000 0.778 268 A CB -1.414 17.598 19.000 0.021 0.000 0.779 268 A HN 2.144 nan 8.150 nan 0.000 0.483 269 G N -0.853 107.953 108.800 0.010 0.000 2.326 269 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.286 269 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.286 269 G C -0.134 174.771 174.900 0.007 0.000 1.096 269 G CA 0.107 45.211 45.100 0.006 0.000 1.003 269 G HN 1.015 nan 8.290 nan 0.000 0.503 270 V N -0.479 119.444 119.914 0.016 0.000 2.994 270 V HA 0.627 4.747 4.120 -0.000 0.000 0.318 270 V C 0.437 176.549 176.094 0.029 0.000 1.085 270 V CA -1.577 60.732 62.300 0.016 0.000 0.998 270 V CB 1.942 33.772 31.823 0.011 0.000 1.063 270 V HN 0.212 nan 8.190 nan 0.000 0.447 271 K N 2.525 122.942 120.400 0.029 0.000 2.220 271 K HA 0.216 4.535 4.320 -0.000 0.000 0.283 271 K C 0.248 176.897 176.600 0.082 0.000 1.098 271 K CA 0.118 56.430 56.287 0.042 0.000 0.928 271 K CB 0.705 33.223 32.500 0.031 0.000 1.214 271 K HN 0.927 nan 8.250 nan 0.000 0.442 272 T N 0.537 115.151 114.554 0.100 0.000 2.779 272 T HA 0.194 4.544 4.350 -0.000 0.000 0.296 272 T C -0.124 174.671 174.700 0.159 0.000 0.938 272 T CA -0.478 61.736 62.100 0.189 0.000 1.119 272 T CB 0.408 69.363 68.868 0.144 0.000 0.891 272 T HN 0.112 nan 8.240 nan 0.000 0.526 273 V N 6.433 126.519 119.914 0.287 0.000 2.409 273 V HA 0.442 4.562 4.120 -0.000 0.000 0.291 273 V C 0.958 177.304 176.094 0.421 0.000 1.020 273 V CA -0.808 61.630 62.300 0.229 0.000 0.848 273 V CB 1.481 33.401 31.823 0.163 0.000 0.990 273 V HN 0.940 nan 8.190 nan 0.000 0.430 274 R N 2.646 123.256 120.500 0.184 0.000 2.310 274 R HA 0.209 4.549 4.340 -0.000 0.000 0.202 274 R C 0.554 176.993 176.300 0.233 0.000 0.933 274 R CA 0.289 56.523 56.100 0.223 0.000 1.054 274 R CB 0.378 30.610 30.300 -0.113 0.000 0.985 274 R HN 0.577 nan 8.270 nan 0.000 0.489 275 S N -0.063 115.661 115.700 0.040 0.000 2.756 275 S HA 0.124 4.594 4.470 -0.000 0.000 0.303 275 S C 0.798 175.151 174.600 -0.412 0.000 1.135 275 S CA -0.847 57.264 58.200 -0.148 0.000 1.066 275 S CB 0.733 63.882 63.200 -0.085 0.000 1.008 275 S HN 0.241 nan 8.310 nan 0.000 0.482 276 L N 6.434 127.178 121.223 -0.797 0.000 2.103 276 L HA -0.017 4.323 4.340 -0.000 0.000 0.215 276 L C 2.239 178.897 176.870 -0.354 0.000 1.080 276 L CA 2.906 57.240 54.840 -0.844 0.000 0.764 276 L CB -1.387 40.219 42.059 -0.755 0.000 0.890 276 L HN 0.764 nan 8.230 nan 0.000 0.435 277 A N 0.737 123.419 122.820 -0.231 0.000 1.859 277 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 277 A C 1.696 179.212 177.584 -0.113 0.000 1.242 277 A CA 2.260 54.219 52.037 -0.130 0.000 0.661 277 A CB -1.527 17.425 19.000 -0.080 0.000 0.842 277 A HN 0.737 nan 8.150 nan 0.000 0.455 278 D N -0.068 120.282 120.400 -0.083 0.000 2.403 278 D HA 0.051 4.691 4.640 -0.000 0.000 0.260 278 D C 1.262 177.517 176.300 -0.075 0.000 1.243 278 D CA 0.260 54.230 54.000 -0.049 0.000 0.918 278 D CB -0.362 40.435 40.800 -0.006 0.000 0.939 278 D HN 0.530 nan 8.370 nan 0.000 0.507 279 I N 1.614 122.109 120.570 -0.126 0.000 2.052 279 I HA -0.256 3.913 4.170 -0.000 0.000 0.235 279 I C 2.782 178.816 176.117 -0.138 0.000 1.046 279 I CA 1.869 63.105 61.300 -0.106 0.000 1.308 279 I CB -0.498 37.443 38.000 -0.099 0.000 1.031 279 I HN 0.144 nan 8.210 nan 0.000 0.395 280 G N -0.300 108.291 108.800 -0.349 0.000 2.440 280 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 280 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 280 G C 1.528 176.241 174.900 -0.312 0.000 1.154 280 G CA 0.578 45.303 45.100 -0.625 0.000 0.767 280 G HN 0.308 nan 8.290 nan 0.000 0.552 281 E N 0.836 120.938 120.200 -0.163 0.000 2.035 281 E HA -0.260 4.090 4.350 -0.000 0.000 0.204 281 E C 3.001 179.706 176.600 0.174 0.000 1.025 281 E CA 1.443 57.968 56.400 0.208 0.000 0.835 281 E CB -0.715 29.068 29.700 0.139 0.000 0.764 281 E HN 0.342 nan 8.360 nan 0.000 0.457 282 A N 1.169 124.042 122.820 0.088 0.000 1.917 282 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 282 A C 2.219 179.866 177.584 0.105 0.000 1.182 282 A CA 1.324 53.411 52.037 0.083 0.000 0.633 282 A CB -0.577 18.454 19.000 0.052 0.000 0.819 282 A HN 0.164 nan 8.150 nan 0.000 0.448 283 L N -0.167 121.140 121.223 0.141 0.000 1.944 283 L HA -0.217 4.123 4.340 -0.000 0.000 0.218 283 L C 2.304 179.285 176.870 0.184 0.000 1.075 283 L CA 2.314 57.232 54.840 0.129 0.000 0.767 283 L CB -1.233 41.009 42.059 0.305 0.000 0.890 283 L HN 0.428 nan 8.230 nan 0.000 0.434 284 K N -1.327 119.376 120.400 0.505 0.000 2.137 284 K HA -0.314 4.006 4.320 -0.000 0.000 0.216 284 K C 1.877 178.605 176.600 0.213 0.000 1.052 284 K CA 2.437 59.018 56.287 0.490 0.000 0.939 284 K CB -0.375 32.370 32.500 0.408 0.000 0.724 284 K HN 0.441 nan 8.250 nan 0.000 0.465 285 T N 0.346 114.991 114.554 0.152 0.000 2.472 285 T HA -0.153 4.197 4.350 -0.000 0.000 0.249 285 T C 1.658 176.385 174.700 0.044 0.000 1.205 285 T CA 1.561 63.711 62.100 0.082 0.000 1.268 285 T CB -0.465 68.443 68.868 0.067 0.000 0.872 285 T HN 0.145 nan 8.240 nan 0.000 0.393 286 V N 1.097 121.023 119.914 0.021 0.000 2.439 286 V HA -0.081 4.039 4.120 -0.000 0.000 0.253 286 V C 1.684 177.748 176.094 -0.051 0.000 1.074 286 V CA 1.517 63.807 62.300 -0.017 0.000 1.076 286 V CB -0.401 31.403 31.823 -0.032 0.000 0.664 286 V HN 0.467 nan 8.190 nan 0.000 0.461 287 L N 1.167 122.345 121.223 -0.074 0.000 2.968 287 L HA 0.272 4.612 4.340 -0.000 0.000 0.235 287 L C 0.299 177.126 176.870 -0.072 0.000 1.323 287 L CA 0.033 54.774 54.840 -0.165 0.000 1.159 287 L CB -0.899 40.876 42.059 -0.473 0.000 1.523 287 L HN 0.512 nan 8.230 nan 0.000 0.468 288 K N 0.000 120.388 120.400 -0.020 0.000 2.780 288 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 288 K CA 0.000 56.294 56.287 0.012 0.000 0.838 288 K CB 0.000 32.530 32.500 0.050 0.000 1.064 288 K HN 0.000 nan 8.250 nan 0.000 0.543