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 2nu7_1_A DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNSPGVITPG ECKIGIQPGH IHKPGKVGIV DATA SEQUENCE SRSGTLTYEA VKQTTDYGFG QSTCVGIGGD PIPGSNFIDI LEMFEKDPQT DATA SEQUENCE EAIVMIGEIG GSAEEEAAAY IKEHVTKPVV GYIAGVTAPK GKRMGHAGAI DATA SEQUENCE IAGGKGTADE KFAALEAAGV KTVRSLADIG EALKTVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.670 174.600 0.116 0.000 1.055 1 S CA 0.000 58.285 58.200 0.141 0.000 1.107 1 S CB 0.000 63.261 63.200 0.101 0.000 0.593 2 I N -0.759 119.871 120.570 0.100 0.000 3.042 2 I HA 0.710 4.880 4.170 0.000 0.000 0.310 2 I C 0.872 176.972 176.117 -0.027 0.000 1.117 2 I CA -1.471 59.828 61.300 -0.002 0.000 1.003 2 I CB 1.380 39.299 38.000 -0.136 0.000 1.228 2 I HN 0.907 nan 8.210 nan 0.000 0.443 3 L N 1.058 122.249 121.223 -0.054 0.000 3.363 3 L HA -0.286 4.054 4.340 0.000 0.000 0.346 3 L C 0.248 177.100 176.870 -0.029 0.000 3.762 3 L CA 2.163 56.970 54.840 -0.054 0.000 1.796 3 L CB -1.316 40.699 42.059 -0.073 0.000 3.000 3 L HN 0.847 nan 8.230 nan 0.000 0.779 4 I N -2.347 118.217 120.570 -0.011 0.000 2.969 4 I HA 0.816 4.986 4.170 0.000 0.000 0.307 4 I C -1.144 174.985 176.117 0.020 0.000 1.149 4 I CA -0.544 60.757 61.300 0.000 0.000 1.008 4 I CB 2.272 40.269 38.000 -0.005 0.000 1.232 4 I HN 0.260 nan 8.210 nan 0.000 0.435 5 D N 1.690 122.105 120.400 0.025 0.000 2.838 5 D HA 0.203 4.843 4.640 0.000 0.000 0.334 5 D C 0.107 176.432 176.300 0.042 0.000 1.315 5 D CA -0.628 53.395 54.000 0.039 0.000 0.917 5 D CB 0.677 41.498 40.800 0.035 0.000 1.435 5 D HN 0.687 nan 8.370 nan 0.000 0.517 6 K N -0.705 119.721 120.400 0.044 0.000 2.281 6 K HA -0.071 4.249 4.320 0.000 0.000 0.203 6 K C 0.593 177.211 176.600 0.031 0.000 1.046 6 K CA 1.079 57.392 56.287 0.042 0.000 0.938 6 K CB -0.435 32.086 32.500 0.035 0.000 0.737 6 K HN 0.187 nan 8.250 nan 0.000 0.458 7 N N 0.811 119.525 118.700 0.023 0.000 2.353 7 N HA -0.012 4.728 4.740 0.000 0.000 0.185 7 N C -0.285 175.231 175.510 0.010 0.000 1.098 7 N CA 0.403 53.462 53.050 0.015 0.000 0.872 7 N CB 0.328 38.822 38.487 0.011 0.000 0.970 7 N HN 0.126 nan 8.380 nan 0.000 0.467 8 T N 2.106 116.667 114.554 0.011 0.000 2.793 8 T HA 0.042 4.392 4.350 0.000 0.000 0.289 8 T C 0.504 175.206 174.700 0.003 0.000 0.956 8 T CA 0.444 62.547 62.100 0.003 0.000 1.177 8 T CB 0.433 69.303 68.868 0.003 0.000 0.897 8 T HN -0.038 nan 8.240 nan 0.000 0.533 9 K N 2.817 123.214 120.400 -0.005 0.000 2.227 9 K HA 0.508 4.828 4.320 0.000 0.000 0.280 9 K C -0.656 175.934 176.600 -0.018 0.000 1.041 9 K CA -0.490 55.792 56.287 -0.008 0.000 0.905 9 K CB 1.021 33.512 32.500 -0.014 0.000 1.068 9 K HN 0.321 nan 8.250 nan 0.000 0.470 10 V N 5.163 125.067 119.914 -0.017 0.000 2.604 10 V HA 0.518 4.638 4.120 0.000 0.000 0.305 10 V C -0.133 175.931 176.094 -0.049 0.000 1.043 10 V CA -1.015 61.271 62.300 -0.024 0.000 0.888 10 V CB 1.306 33.127 31.823 -0.003 0.000 0.995 10 V HN 0.665 nan 8.190 nan 0.000 0.429 11 I N 0.787 121.321 120.570 -0.060 0.000 2.797 11 I HA 0.805 4.975 4.170 0.000 0.000 0.307 11 I C -0.503 175.568 176.117 -0.077 0.000 1.033 11 I CA -0.554 60.684 61.300 -0.105 0.000 1.071 11 I CB 2.017 39.967 38.000 -0.082 0.000 1.255 11 I HN 0.669 nan 8.210 nan 0.000 0.445 12 C N 3.851 123.064 119.300 -0.146 0.000 2.319 12 C HA 0.465 4.925 4.460 0.000 0.000 0.323 12 C C -0.169 174.896 174.990 0.125 0.000 1.277 12 C CA -0.139 58.907 59.018 0.045 0.000 1.517 12 C CB 0.920 28.759 27.740 0.164 0.000 2.206 12 C HN 0.892 nan 8.230 nan 0.000 0.486 13 Q N 2.997 122.894 119.800 0.161 0.000 2.274 13 Q HA 0.487 4.827 4.340 0.000 0.000 0.256 13 Q C 0.905 177.054 176.000 0.250 0.000 0.927 13 Q CA 0.653 56.554 55.803 0.165 0.000 0.939 13 Q CB 1.505 30.301 28.738 0.098 0.000 1.201 13 Q HN 1.254 nan 8.270 nan 0.000 0.426 14 G N 2.151 111.096 108.800 0.242 0.000 2.142 14 G HA2 -0.289 3.671 3.960 0.000 0.000 0.225 14 G HA3 -0.289 3.671 3.960 0.000 0.000 0.225 14 G C 0.157 175.238 174.900 0.301 0.000 1.015 14 G CA 0.025 45.269 45.100 0.241 0.000 0.716 14 G HN 0.693 nan 8.290 nan 0.000 0.508 15 F N 2.215 122.237 119.950 0.119 0.000 2.120 15 F HA -0.103 4.424 4.527 0.000 0.000 0.300 15 F C 2.666 178.484 175.800 0.030 0.000 1.095 15 F CA 2.816 60.888 58.000 0.119 0.000 1.249 15 F CB -0.500 38.578 39.000 0.130 0.000 0.995 15 F HN 0.422 nan 8.300 nan 0.000 0.480 16 T N -2.026 112.398 114.554 -0.218 0.000 3.129 16 T HA 0.335 4.686 4.350 0.000 0.000 0.251 16 T C 1.186 175.739 174.700 -0.245 0.000 1.117 16 T CA 0.224 61.966 62.100 -0.598 0.000 1.034 16 T CB -0.931 67.619 68.868 -0.531 0.000 0.968 16 T HN 0.287 nan 8.240 nan 0.000 0.526 17 G N 0.643 109.406 108.800 -0.062 0.000 2.580 17 G HA2 0.408 4.368 3.960 0.000 0.000 0.278 17 G HA3 0.408 4.368 3.960 0.000 0.000 0.278 17 G C 0.848 175.758 174.900 0.016 0.000 1.212 17 G CA -0.305 44.796 45.100 0.002 0.000 0.939 17 G HN 0.189 nan 8.290 nan 0.000 0.513 18 S N -0.171 115.549 115.700 0.034 0.000 2.359 18 S HA -0.167 4.303 4.470 0.000 0.000 0.222 18 S C 2.461 177.093 174.600 0.052 0.000 1.038 18 S CA 1.425 59.647 58.200 0.037 0.000 1.051 18 S CB -0.237 62.981 63.200 0.029 0.000 0.944 18 S HN 0.579 nan 8.310 nan 0.000 0.433 19 Q N 0.503 120.346 119.800 0.071 0.000 2.123 19 Q HA 0.047 4.387 4.340 0.000 0.000 0.199 19 Q C 2.465 178.350 176.000 -0.192 0.000 0.966 19 Q CA 1.365 57.221 55.803 0.088 0.000 0.845 19 Q CB -1.144 27.733 28.738 0.231 0.000 0.907 19 Q HN 0.605 nan 8.270 nan 0.000 0.439 20 G N 0.262 108.946 108.800 -0.193 0.000 2.418 20 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 20 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 20 G C 1.503 176.360 174.900 -0.073 0.000 1.158 20 G CA 1.429 46.380 45.100 -0.247 0.000 0.771 20 G HN 0.323 nan 8.290 nan 0.000 0.545 21 T N 0.587 115.136 114.554 -0.009 0.000 2.668 21 T HA -0.092 4.258 4.350 0.000 0.000 0.262 21 T C 1.931 176.586 174.700 -0.075 0.000 1.045 21 T CA 1.158 63.258 62.100 0.001 0.000 1.152 21 T CB -0.350 68.569 68.868 0.084 0.000 0.864 21 T HN 0.212 nan 8.240 nan 0.000 0.419 22 F N 1.814 121.650 119.950 -0.191 0.000 2.091 22 F HA -0.236 4.291 4.527 0.000 0.000 0.299 22 F C 2.498 178.087 175.800 -0.353 0.000 1.103 22 F CA 1.692 59.522 58.000 -0.283 0.000 1.228 22 F CB -0.365 38.413 39.000 -0.371 0.000 0.984 22 F HN 0.308 nan 8.300 nan 0.000 0.477 23 H N -1.228 117.766 119.070 -0.126 0.000 2.495 23 H HA 0.023 4.579 4.556 0.000 0.000 0.287 23 H C 2.434 177.683 175.328 -0.133 0.000 1.033 23 H CA 1.166 57.110 56.048 -0.173 0.000 1.307 23 H CB -0.270 29.418 29.762 -0.123 0.000 1.401 23 H HN 0.283 nan 8.280 nan 0.000 0.555 24 S N 0.397 116.093 115.700 -0.007 0.000 2.406 24 S HA -0.080 4.390 4.470 0.000 0.000 0.228 24 S C 1.972 176.572 174.600 0.000 0.000 1.020 24 S CA 0.593 58.863 58.200 0.117 0.000 0.965 24 S CB 0.159 63.584 63.200 0.375 0.000 0.798 24 S HN 0.509 nan 8.310 nan 0.000 0.488 25 E N 0.948 121.055 120.200 -0.155 0.000 2.077 25 E HA -0.157 4.193 4.350 0.000 0.000 0.193 25 E C 2.309 178.794 176.600 -0.191 0.000 0.989 25 E CA 0.951 57.228 56.400 -0.204 0.000 0.800 25 E CB -0.053 29.453 29.700 -0.323 0.000 0.746 25 E HN 0.358 nan 8.360 nan 0.000 0.452 26 Q N -0.020 119.610 119.800 -0.283 0.000 2.079 26 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 26 Q C 2.187 178.185 176.000 -0.003 0.000 0.974 26 Q CA 1.373 57.076 55.803 -0.167 0.000 0.840 26 Q CB -0.349 28.275 28.738 -0.189 0.000 0.898 26 Q HN 0.265 nan 8.270 nan 0.000 0.430 27 A N 0.885 123.718 122.820 0.022 0.000 1.898 27 A HA -0.112 4.208 4.320 0.000 0.000 0.216 27 A C 2.201 179.847 177.584 0.103 0.000 1.181 27 A CA 0.907 52.988 52.037 0.073 0.000 0.620 27 A CB -0.625 18.426 19.000 0.084 0.000 0.819 27 A HN 0.284 nan 8.150 nan 0.000 0.442 28 I N -0.239 120.368 120.570 0.061 0.000 2.226 28 I HA -0.303 3.867 4.170 0.000 0.000 0.245 28 I C 2.953 179.099 176.117 0.048 0.000 1.100 28 I CA 1.137 62.468 61.300 0.052 0.000 1.374 28 I CB -0.289 37.727 38.000 0.028 0.000 1.057 28 I HN 0.377 nan 8.210 nan 0.000 0.413 29 A N -0.327 122.514 122.820 0.034 0.000 1.972 29 A HA -0.276 4.045 4.320 0.000 0.000 0.219 29 A C 2.199 179.825 177.584 0.069 0.000 1.169 29 A CA 1.299 53.354 52.037 0.030 0.000 0.635 29 A CB -0.931 18.074 19.000 0.008 0.000 0.810 29 A HN 0.530 nan 8.150 nan 0.000 0.446 30 Y N -0.141 120.153 120.300 -0.011 0.000 2.571 30 Y HA 0.206 4.756 4.550 0.000 0.000 0.294 30 Y C 1.689 177.590 175.900 0.002 0.000 1.141 30 Y CA 0.982 59.082 58.100 0.000 0.000 1.308 30 Y CB 0.019 38.479 38.460 -0.001 0.000 1.002 30 Y HN 0.478 nan 8.280 nan 0.000 0.551 31 G N -0.567 108.292 108.800 0.098 0.000 2.179 31 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 31 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 31 G C 0.315 175.278 174.900 0.105 0.000 0.990 31 G CA 0.191 45.320 45.100 0.049 0.000 0.646 31 G HN 0.307 nan 8.290 nan 0.000 0.517 32 T N 1.531 116.185 114.554 0.166 0.000 2.902 32 T HA 0.279 4.630 4.350 0.000 0.000 0.301 32 T C 0.917 175.660 174.700 0.072 0.000 1.012 32 T CA 0.393 62.567 62.100 0.123 0.000 1.151 32 T CB 0.818 69.750 68.868 0.106 0.000 0.946 32 T HN 0.296 nan 8.240 nan 0.000 0.542 33 K N 3.786 124.218 120.400 0.052 0.000 2.686 33 K HA 0.106 4.426 4.320 0.000 0.000 0.244 33 K C 0.243 176.857 176.600 0.023 0.000 1.262 33 K CA -0.161 56.146 56.287 0.034 0.000 1.199 33 K CB -0.118 32.397 32.500 0.025 0.000 1.428 33 K HN 0.392 nan 8.250 nan 0.000 0.247 34 M N 1.661 121.278 119.600 0.029 0.000 2.238 34 M HA -0.017 4.463 4.480 0.000 0.000 0.350 34 M C 1.175 177.473 176.300 -0.003 0.000 1.321 34 M CA 0.353 55.656 55.300 0.004 0.000 1.097 34 M CB 0.773 33.388 32.600 0.026 0.000 1.713 34 M HN 0.200 nan 8.290 nan 0.000 0.455 35 V N 0.109 120.007 119.914 -0.027 0.000 3.432 35 V HA 0.694 4.814 4.120 0.000 0.000 0.298 35 V C 0.526 176.631 176.094 0.019 0.000 1.464 35 V CA 0.466 62.769 62.300 0.006 0.000 1.046 35 V CB 0.078 31.909 31.823 0.014 0.000 0.887 35 V HN 0.978 nan 8.190 nan 0.000 0.441 36 G N -1.327 107.412 108.800 -0.102 0.000 2.313 36 G HA2 0.586 4.546 3.960 0.000 0.000 0.296 36 G HA3 0.586 4.546 3.960 0.000 0.000 0.296 36 G C -0.724 173.872 174.900 -0.506 0.000 1.356 36 G CA 0.119 45.149 45.100 -0.117 0.000 0.833 36 G HN 1.021 nan 8.290 nan 0.000 0.552 37 G N -1.984 106.594 108.800 -0.369 0.000 2.695 37 G HA2 0.731 4.692 3.960 0.000 0.000 0.290 37 G HA3 0.731 4.692 3.960 0.000 0.000 0.290 37 G C -1.806 173.199 174.900 0.174 0.000 1.410 37 G CA -0.391 44.468 45.100 -0.401 0.000 0.844 37 G HN 1.362 nan 8.290 nan 0.000 0.478 38 V N 0.487 120.521 119.914 0.200 0.000 2.443 38 V HA 0.695 4.815 4.120 0.000 0.000 0.293 38 V C -0.448 175.754 176.094 0.180 0.000 1.021 38 V CA -0.511 61.914 62.300 0.208 0.000 0.848 38 V CB 1.727 33.634 31.823 0.140 0.000 0.998 38 V HN 0.790 nan 8.190 nan 0.000 0.424 39 T N 6.885 121.523 114.554 0.140 0.000 3.066 39 T HA 0.369 4.719 4.350 0.000 0.000 0.318 39 T C -2.853 171.870 174.700 0.039 0.000 0.979 39 T CA -1.187 60.959 62.100 0.076 0.000 1.025 39 T CB 2.018 70.910 68.868 0.040 0.000 1.002 39 T HN 0.301 nan 8.240 nan 0.000 0.453 40 P HA 0.260 nan 4.420 nan 0.000 0.261 40 P C 1.081 178.370 177.300 -0.018 0.000 1.183 40 P CA 1.205 64.305 63.100 -0.001 0.000 0.761 40 P CB 0.407 32.089 31.700 -0.030 0.000 0.785 41 G N 3.295 112.090 108.800 -0.008 0.000 2.259 41 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 41 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 41 G C 0.634 175.522 174.900 -0.019 0.000 1.001 41 G CA -0.250 44.839 45.100 -0.019 0.000 0.627 41 G HN 0.529 nan 8.290 nan 0.000 0.501 42 K N 1.042 121.433 120.400 -0.015 0.000 2.537 42 K HA 0.406 4.726 4.320 0.000 0.000 0.206 42 K C 1.174 177.759 176.600 -0.026 0.000 1.041 42 K CA 0.103 56.373 56.287 -0.028 0.000 1.090 42 K CB 1.194 33.665 32.500 -0.049 0.000 0.833 42 K HN 0.398 nan 8.250 nan 0.000 0.493 43 G N -0.117 108.679 108.800 -0.007 0.000 2.491 43 G HA2 0.311 4.271 3.960 0.000 0.000 0.238 43 G HA3 0.311 4.271 3.960 0.000 0.000 0.238 43 G C 0.938 175.805 174.900 -0.055 0.000 1.277 43 G CA 0.497 45.587 45.100 -0.016 0.000 0.851 43 G HN 0.345 nan 8.290 nan 0.000 0.573 44 G N 0.135 108.859 108.800 -0.126 0.000 2.159 44 G HA2 -0.118 3.842 3.960 0.000 0.000 0.256 44 G HA3 -0.118 3.842 3.960 0.000 0.000 0.256 44 G C 0.629 175.470 174.900 -0.098 0.000 0.977 44 G CA 1.349 46.385 45.100 -0.107 0.000 0.652 44 G HN 1.766 nan 8.290 nan 0.000 0.531 45 T N -1.956 112.536 114.554 -0.103 0.000 2.889 45 T HA 0.822 5.172 4.350 0.000 0.000 0.278 45 T C 0.094 174.757 174.700 -0.061 0.000 0.995 45 T CA 0.432 62.494 62.100 -0.063 0.000 0.966 45 T CB 2.174 71.015 68.868 -0.045 0.000 1.237 45 T HN 1.248 nan 8.240 nan 0.000 0.591 46 T N -0.913 113.637 114.554 -0.007 0.000 2.876 46 T HA 0.649 4.999 4.350 0.000 0.000 0.289 46 T C -1.278 173.491 174.700 0.116 0.000 1.014 46 T CA -0.745 61.380 62.100 0.041 0.000 0.986 46 T CB 1.427 70.306 68.868 0.017 0.000 1.021 46 T HN 1.099 nan 8.240 nan 0.000 0.458 47 H N 1.896 120.980 119.070 0.024 0.000 2.947 47 H HA 0.490 5.046 4.556 0.000 0.000 0.354 47 H C 0.250 175.561 175.328 -0.028 0.000 1.085 47 H CA -1.141 54.848 56.048 -0.097 0.000 1.253 47 H CB 0.860 30.439 29.762 -0.304 0.000 1.757 47 H HN 0.851 nan 8.280 nan 0.000 0.523 48 L N 4.257 125.241 121.223 -0.398 0.000 3.839 48 L HA -0.284 4.056 4.340 0.000 0.000 0.416 48 L C 1.172 178.026 176.870 -0.026 0.000 1.195 48 L CA 0.937 55.630 54.840 -0.244 0.000 0.946 48 L CB -1.783 40.124 42.059 -0.252 0.000 1.891 48 L HN 1.159 nan 8.230 nan 0.000 0.963 49 G N -0.822 107.974 108.800 -0.006 0.000 2.168 49 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 49 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 49 G C 0.115 175.057 174.900 0.070 0.000 0.977 49 G CA 0.795 45.911 45.100 0.027 0.000 0.659 49 G HN 0.392 nan 8.290 nan 0.000 0.533 50 L N 0.930 122.240 121.223 0.145 0.000 2.319 50 L HA 0.586 4.926 4.340 0.000 0.000 0.267 50 L C -1.940 175.010 176.870 0.133 0.000 1.011 50 L CA -2.713 52.219 54.840 0.154 0.000 0.818 50 L CB 2.331 44.508 42.059 0.198 0.000 1.316 50 L HN -0.135 nan 8.230 nan 0.000 0.432 51 P HA 0.117 nan 4.420 nan 0.000 0.275 51 P C -0.962 176.127 177.300 -0.352 0.000 1.227 51 P CA -0.160 62.798 63.100 -0.236 0.000 0.781 51 P CB 1.471 32.960 31.700 -0.351 0.000 0.906 52 V N 4.413 124.101 119.914 -0.378 0.000 2.483 52 V HA 0.417 4.537 4.120 0.000 0.000 0.295 52 V C 0.063 175.856 176.094 -0.501 0.000 1.035 52 V CA -0.273 61.917 62.300 -0.183 0.000 0.896 52 V CB 0.670 32.513 31.823 0.034 0.000 0.986 52 V HN 0.382 nan 8.190 nan 0.000 0.447 53 F N 1.948 121.938 119.950 0.065 0.000 2.538 53 F HA 0.515 5.042 4.527 0.000 0.000 0.325 53 F C 1.316 177.133 175.800 0.028 0.000 1.066 53 F CA -0.858 57.161 58.000 0.033 0.000 0.946 53 F CB 1.437 40.445 39.000 0.013 0.000 1.199 53 F HN 0.321 nan 8.300 nan 0.000 0.473 54 N N -0.246 118.578 118.700 0.208 0.000 2.331 54 N HA -0.041 4.700 4.740 0.000 0.000 0.180 54 N C 0.388 175.959 175.510 0.103 0.000 1.019 54 N CA 1.015 54.133 53.050 0.113 0.000 0.881 54 N CB 0.091 38.623 38.487 0.075 0.000 0.972 54 N HN 0.758 nan 8.380 nan 0.000 0.435 55 T N -4.127 110.500 114.554 0.123 0.000 2.883 55 T HA 0.383 4.733 4.350 0.000 0.000 0.296 55 T C 1.169 175.883 174.700 0.024 0.000 1.117 55 T CA -0.794 61.340 62.100 0.058 0.000 1.006 55 T CB 1.617 70.500 68.868 0.026 0.000 1.191 55 T HN -0.261 nan 8.240 nan 0.000 0.508 56 V N 1.541 121.450 119.914 -0.008 0.000 2.427 56 V HA -0.085 4.035 4.120 0.000 0.000 0.248 56 V C 2.903 178.929 176.094 -0.113 0.000 1.051 56 V CA 1.558 63.825 62.300 -0.054 0.000 1.048 56 V CB -0.928 30.875 31.823 -0.035 0.000 0.666 56 V HN 0.829 nan 8.190 nan 0.000 0.456 57 R N 0.090 120.540 120.500 -0.084 0.000 2.081 57 R HA -0.168 4.172 4.340 0.000 0.000 0.235 57 R C 2.304 178.508 176.300 -0.160 0.000 1.131 57 R CA 1.682 57.722 56.100 -0.100 0.000 0.960 57 R CB -0.293 29.971 30.300 -0.060 0.000 0.856 57 R HN 0.628 nan 8.270 nan 0.000 0.436 58 E N 0.677 120.783 120.200 -0.158 0.000 2.051 58 E HA -0.168 4.182 4.350 0.000 0.000 0.192 58 E C 2.131 178.315 176.600 -0.693 0.000 0.991 58 E CA 1.135 57.399 56.400 -0.226 0.000 0.799 58 E CB -0.150 29.546 29.700 -0.008 0.000 0.748 58 E HN 0.349 nan 8.360 nan 0.000 0.449 59 A N 1.087 123.358 122.820 -0.915 0.000 1.883 59 A HA -0.178 4.142 4.320 0.000 0.000 0.217 59 A C 2.531 179.695 177.584 -0.700 0.000 1.186 59 A CA 1.438 52.632 52.037 -1.404 0.000 0.624 59 A CB -0.797 17.846 19.000 -0.594 0.000 0.822 59 A HN 0.131 nan 8.150 nan 0.000 0.444 60 V N -0.323 119.362 119.914 -0.382 0.000 2.407 60 V HA -0.215 3.905 4.120 0.000 0.000 0.248 60 V C 2.997 178.970 176.094 -0.202 0.000 1.055 60 V CA 1.863 64.025 62.300 -0.229 0.000 1.049 60 V CB -1.106 30.628 31.823 -0.148 0.000 0.662 60 V HN 0.627 nan 8.190 nan 0.000 0.455 61 A N -0.230 122.460 122.820 -0.218 0.000 1.930 61 A HA 0.015 4.335 4.320 0.000 0.000 0.217 61 A C 2.352 179.853 177.584 -0.138 0.000 1.175 61 A CA 1.788 53.739 52.037 -0.144 0.000 0.627 61 A CB -0.520 18.412 19.000 -0.114 0.000 0.815 61 A HN 0.542 nan 8.150 nan 0.000 0.443 62 A N -0.748 121.933 122.820 -0.232 0.000 1.930 62 A HA 0.048 4.368 4.320 0.000 0.000 0.215 62 A C 2.275 179.822 177.584 -0.061 0.000 1.176 62 A CA 2.186 54.149 52.037 -0.123 0.000 0.632 62 A CB -0.650 18.278 19.000 -0.120 0.000 0.819 62 A HN 0.733 nan 8.150 nan 0.000 0.445 63 T N -6.071 108.409 114.554 -0.124 0.000 2.971 63 T HA 0.418 4.768 4.350 0.000 0.000 0.252 63 T C 1.419 176.086 174.700 -0.054 0.000 1.022 63 T CA 1.146 63.216 62.100 -0.050 0.000 0.980 63 T CB 0.315 69.161 68.868 -0.036 0.000 1.044 63 T HN 1.673 nan 8.240 nan 0.000 0.501 64 G N 1.848 110.600 108.800 -0.080 0.000 2.162 64 G HA2 -0.067 3.893 3.960 0.000 0.000 0.260 64 G HA3 -0.067 3.893 3.960 0.000 0.000 0.260 64 G C 0.387 175.253 174.900 -0.056 0.000 0.976 64 G CA 0.046 45.111 45.100 -0.059 0.000 0.655 64 G HN 1.296 nan 8.290 nan 0.000 0.533 65 A N 0.188 122.967 122.820 -0.068 0.000 2.540 65 A HA 0.561 4.882 4.320 0.000 0.000 0.239 65 A C 1.560 179.110 177.584 -0.056 0.000 1.061 65 A CA 1.735 53.738 52.037 -0.058 0.000 0.758 65 A CB 0.215 19.174 19.000 -0.068 0.000 0.991 65 A HN 1.601 nan 8.150 nan 0.000 0.502 66 T N -1.080 113.448 114.554 -0.043 0.000 3.054 66 T HA 0.561 4.911 4.350 0.000 0.000 0.255 66 T C 0.353 175.028 174.700 -0.042 0.000 1.035 66 T CA 0.542 62.617 62.100 -0.042 0.000 0.941 66 T CB -0.008 68.839 68.868 -0.034 0.000 1.026 66 T HN 1.531 nan 8.240 nan 0.000 0.533 67 A N 0.560 123.356 122.820 -0.040 0.000 2.435 67 A HA 0.811 5.131 4.320 0.000 0.000 0.304 67 A C -0.569 176.992 177.584 -0.039 0.000 1.064 67 A CA -0.758 51.256 52.037 -0.039 0.000 0.727 67 A CB 2.043 21.023 19.000 -0.033 0.000 1.284 67 A HN 0.225 nan 8.150 nan 0.000 0.415 68 S N 0.336 116.012 115.700 -0.039 0.000 2.538 68 S HA 0.640 5.110 4.470 0.000 0.000 0.288 68 S C -1.351 173.228 174.600 -0.035 0.000 1.108 68 S CA -0.431 57.750 58.200 -0.032 0.000 0.971 68 S CB 1.491 64.672 63.200 -0.031 0.000 1.041 68 S HN 1.756 nan 8.310 nan 0.000 0.483 69 V N 6.446 126.353 119.914 -0.012 0.000 2.513 69 V HA 0.658 4.778 4.120 0.000 0.000 0.299 69 V C -0.960 175.094 176.094 -0.067 0.000 1.035 69 V CA -0.732 61.536 62.300 -0.054 0.000 0.889 69 V CB 1.288 33.129 31.823 0.031 0.000 0.988 69 V HN 0.886 nan 8.190 nan 0.000 0.440 70 I N 7.048 127.490 120.570 -0.214 0.000 2.362 70 I HA 0.382 4.552 4.170 0.000 0.000 0.289 70 I C -1.114 174.807 176.117 -0.328 0.000 0.994 70 I CA -0.387 60.825 61.300 -0.148 0.000 1.158 70 I CB 1.613 39.562 38.000 -0.084 0.000 1.315 70 I HN 0.652 nan 8.210 nan 0.000 0.451 71 Y N 5.225 125.583 120.300 0.098 0.000 2.669 71 Y HA 0.335 4.885 4.550 0.000 0.000 0.302 71 Y C -0.022 175.948 175.900 0.117 0.000 1.000 71 Y CA -0.406 57.761 58.100 0.111 0.000 1.222 71 Y CB 0.803 39.357 38.460 0.156 0.000 1.209 71 Y HN 0.212 nan 8.280 nan 0.000 0.571 72 V N 2.370 122.391 119.914 0.178 0.000 2.481 72 V HA 0.324 4.444 4.120 0.000 0.000 0.286 72 V C -2.070 174.131 176.094 0.178 0.000 1.042 72 V CA -2.485 59.935 62.300 0.200 0.000 0.928 72 V CB 1.440 33.374 31.823 0.185 0.000 0.986 72 V HN 0.138 nan 8.190 nan 0.000 0.462 73 P HA 0.021 nan 4.420 nan 0.000 0.266 73 P C 0.717 178.012 177.300 -0.008 0.000 1.193 73 P CA 0.350 63.522 63.100 0.120 0.000 0.770 73 P CB 0.573 32.376 31.700 0.172 0.000 0.836 74 A N 5.673 128.454 122.820 -0.066 0.000 1.915 74 A HA -0.199 4.121 4.320 0.000 0.000 0.220 74 A C -0.382 177.065 177.584 -0.229 0.000 1.198 74 A CA 2.162 54.131 52.037 -0.113 0.000 0.647 74 A CB -2.612 16.333 19.000 -0.093 0.000 0.825 74 A HN 0.528 nan 8.150 nan 0.000 0.456 75 P HA -0.112 nan 4.420 nan 0.000 0.221 75 P C 0.423 177.288 177.300 -0.724 0.000 1.145 75 P CA 1.013 63.706 63.100 -0.678 0.000 0.795 75 P CB -0.107 30.975 31.700 -1.030 0.000 0.775 76 F N -3.942 116.014 119.950 0.010 0.000 2.682 76 F HA 0.214 4.741 4.527 0.000 0.000 0.308 76 F C 1.938 177.742 175.800 0.006 0.000 1.093 76 F CA -0.590 57.416 58.000 0.010 0.000 1.244 76 F CB -1.339 37.672 39.000 0.019 0.000 1.052 76 F HN -0.082 nan 8.300 nan 0.000 0.573 77 C N 0.636 119.978 119.300 0.070 0.000 2.453 77 C HA -0.169 4.291 4.460 0.000 0.000 0.277 77 C C 2.986 177.995 174.990 0.032 0.000 1.262 77 C CA 1.324 60.371 59.018 0.048 0.000 1.718 77 C CB -0.607 27.131 27.740 -0.003 0.000 2.031 77 C HN 0.547 nan 8.230 nan 0.000 0.480 78 K N 0.746 121.154 120.400 0.013 0.000 2.044 78 K HA -0.261 4.059 4.320 0.000 0.000 0.210 78 K C 1.623 178.240 176.600 0.028 0.000 1.049 78 K CA 2.500 58.791 56.287 0.007 0.000 0.927 78 K CB -0.443 32.056 32.500 -0.002 0.000 0.713 78 K HN 0.491 nan 8.250 nan 0.000 0.443 79 D N -0.268 120.168 120.400 0.060 0.000 2.097 79 D HA -0.114 4.526 4.640 0.000 0.000 0.195 79 D C 1.741 178.075 176.300 0.056 0.000 0.989 79 D CA 1.662 55.702 54.000 0.067 0.000 0.827 79 D CB -0.059 40.809 40.800 0.113 0.000 0.966 79 D HN 0.159 nan 8.370 nan 0.000 0.456 80 S N -0.694 115.050 115.700 0.073 0.000 2.368 80 S HA -0.112 4.358 4.470 0.000 0.000 0.225 80 S C 2.096 176.710 174.600 0.023 0.000 1.030 80 S CA 0.902 59.134 58.200 0.054 0.000 0.999 80 S CB -0.280 62.963 63.200 0.073 0.000 0.844 80 S HN 0.337 nan 8.310 nan 0.000 0.459 81 I N 1.223 121.800 120.570 0.012 0.000 2.252 81 I HA -0.156 4.014 4.170 0.000 0.000 0.245 81 I C 1.973 178.084 176.117 -0.011 0.000 1.102 81 I CA 1.042 62.336 61.300 -0.009 0.000 1.385 81 I CB -0.356 37.631 38.000 -0.021 0.000 1.064 81 I HN 0.216 nan 8.210 nan 0.000 0.414 82 L N 0.341 121.562 121.223 -0.004 0.000 2.141 82 L HA -0.193 4.147 4.340 0.000 0.000 0.209 82 L C 2.592 179.459 176.870 -0.006 0.000 1.094 82 L CA 1.261 56.096 54.840 -0.007 0.000 0.763 82 L CB -0.578 41.480 42.059 -0.002 0.000 0.908 82 L HN 0.330 nan 8.230 nan 0.000 0.437 83 E N 0.748 120.949 120.200 0.001 0.000 2.077 83 E HA -0.241 4.109 4.350 0.000 0.000 0.193 83 E C 2.244 178.836 176.600 -0.012 0.000 0.989 83 E CA 1.234 57.633 56.400 -0.002 0.000 0.800 83 E CB 0.010 29.715 29.700 0.008 0.000 0.746 83 E HN 0.430 nan 8.360 nan 0.000 0.452 84 A N 1.034 123.846 122.820 -0.013 0.000 1.902 84 A HA -0.148 4.172 4.320 0.000 0.000 0.217 84 A C 2.174 179.739 177.584 -0.030 0.000 1.181 84 A CA 1.346 53.368 52.037 -0.025 0.000 0.623 84 A CB -0.608 18.377 19.000 -0.025 0.000 0.818 84 A HN 0.359 nan 8.150 nan 0.000 0.443 85 I N -0.379 120.174 120.570 -0.028 0.000 2.286 85 I HA -0.240 3.930 4.170 0.000 0.000 0.248 85 I C 2.196 178.296 176.117 -0.029 0.000 1.115 85 I CA 1.910 63.192 61.300 -0.030 0.000 1.392 85 I CB -0.316 37.667 38.000 -0.028 0.000 1.065 85 I HN 0.445 nan 8.210 nan 0.000 0.418 86 D N 0.884 121.269 120.400 -0.024 0.000 2.224 86 D HA -0.107 4.533 4.640 0.000 0.000 0.205 86 D C 2.003 178.286 176.300 -0.029 0.000 0.965 86 D CA 1.027 55.013 54.000 -0.023 0.000 0.852 86 D CB 0.144 40.933 40.800 -0.018 0.000 0.947 86 D HN 0.290 nan 8.370 nan 0.000 0.494 87 A N -0.915 121.884 122.820 -0.034 0.000 2.238 87 A HA 0.453 4.773 4.320 0.000 0.000 0.208 87 A C 1.859 179.414 177.584 -0.049 0.000 1.177 87 A CA 0.885 52.895 52.037 -0.045 0.000 0.804 87 A CB -0.448 18.519 19.000 -0.054 0.000 0.823 87 A HN 0.454 nan 8.150 nan 0.000 0.482 88 G N -1.043 107.731 108.800 -0.043 0.000 2.176 88 G HA2 -0.179 3.781 3.960 0.000 0.000 0.232 88 G HA3 -0.179 3.781 3.960 0.000 0.000 0.232 88 G C 0.127 175.000 174.900 -0.046 0.000 0.986 88 G CA -0.032 45.042 45.100 -0.043 0.000 0.643 88 G HN 0.301 nan 8.290 nan 0.000 0.522 89 I N 0.899 121.440 120.570 -0.048 0.000 2.752 89 I HA 0.067 4.237 4.170 0.000 0.000 0.289 89 I C 1.390 177.480 176.117 -0.045 0.000 1.197 89 I CA 0.722 61.993 61.300 -0.048 0.000 1.432 89 I CB 0.985 38.957 38.000 -0.047 0.000 1.359 89 I HN 0.010 nan 8.210 nan 0.000 0.571 90 K N 4.625 124.998 120.400 -0.045 0.000 2.334 90 K HA 0.195 4.515 4.320 0.000 0.000 0.195 90 K C -0.096 176.474 176.600 -0.049 0.000 1.045 90 K CA 0.211 56.471 56.287 -0.044 0.000 1.004 90 K CB 0.247 32.722 32.500 -0.041 0.000 0.837 90 K HN 0.396 nan 8.250 nan 0.000 0.510 91 L N 1.122 122.315 121.223 -0.050 0.000 2.406 91 L HA 0.487 4.827 4.340 0.000 0.000 0.272 91 L C -1.339 175.497 176.870 -0.057 0.000 0.980 91 L CA -0.466 54.341 54.840 -0.055 0.000 0.831 91 L CB 1.345 43.373 42.059 -0.052 0.000 1.253 91 L HN -0.088 nan 8.230 nan 0.000 0.406 92 I N 6.006 126.537 120.570 -0.064 0.000 2.406 92 I HA 0.457 4.627 4.170 0.000 0.000 0.290 92 I C -0.836 175.231 176.117 -0.083 0.000 0.999 92 I CA -0.658 60.602 61.300 -0.068 0.000 1.124 92 I CB 1.924 39.886 38.000 -0.063 0.000 1.289 92 I HN 0.383 nan 8.210 nan 0.000 0.441 93 I N 5.122 125.636 120.570 -0.094 0.000 2.382 93 I HA 0.279 4.449 4.170 0.000 0.000 0.285 93 I C -0.140 175.882 176.117 -0.159 0.000 1.007 93 I CA -0.277 60.953 61.300 -0.116 0.000 1.142 93 I CB 1.348 39.283 38.000 -0.108 0.000 1.289 93 I HN 0.478 nan 8.210 nan 0.000 0.453 94 T N 6.757 121.217 114.554 -0.156 0.000 2.756 94 T HA 0.404 4.754 4.350 0.000 0.000 0.290 94 T C 1.541 176.119 174.700 -0.204 0.000 0.985 94 T CA -0.338 61.656 62.100 -0.177 0.000 0.955 94 T CB 1.742 70.536 68.868 -0.123 0.000 0.930 94 T HN 0.230 nan 8.240 nan 0.000 0.451 95 I N 1.622 122.012 120.570 -0.300 0.000 2.584 95 I HA 0.003 4.173 4.170 0.000 0.000 0.255 95 I C 1.493 177.530 176.117 -0.134 0.000 1.145 95 I CA 0.541 61.686 61.300 -0.259 0.000 1.462 95 I CB -1.323 36.404 38.000 -0.454 0.000 1.102 95 I HN 0.512 nan 8.210 nan 0.000 0.433 96 T N 3.672 118.158 114.554 -0.113 0.000 2.867 96 T HA -0.079 4.271 4.350 0.000 0.000 0.290 96 T C 0.527 175.201 174.700 -0.043 0.000 1.025 96 T CA 0.428 62.503 62.100 -0.042 0.000 1.146 96 T CB 0.740 69.592 68.868 -0.027 0.000 1.024 96 T HN 0.185 nan 8.240 nan 0.000 0.519 97 E N 1.078 121.268 120.200 -0.017 0.000 2.212 97 E HA 0.478 4.828 4.350 0.000 0.000 0.270 97 E C 0.873 177.461 176.600 -0.020 0.000 0.956 97 E CA 0.030 56.418 56.400 -0.019 0.000 0.825 97 E CB 1.355 31.059 29.700 0.007 0.000 1.167 97 E HN 0.860 nan 8.360 nan 0.000 0.400 98 G N 3.511 112.295 108.800 -0.026 0.000 2.159 98 G HA2 -0.215 3.745 3.960 0.000 0.000 0.227 98 G HA3 -0.215 3.745 3.960 0.000 0.000 0.227 98 G C 0.316 175.187 174.900 -0.048 0.000 0.986 98 G CA 0.129 45.210 45.100 -0.031 0.000 0.651 98 G HN 0.479 nan 8.290 nan 0.000 0.523 99 I N 2.098 122.637 120.570 -0.052 0.000 2.533 99 I HA 0.200 4.370 4.170 0.000 0.000 0.284 99 I C -1.508 174.577 176.117 -0.053 0.000 1.109 99 I CA -1.754 59.511 61.300 -0.058 0.000 1.412 99 I CB 0.766 38.732 38.000 -0.057 0.000 1.396 99 I HN -0.101 nan 8.210 nan 0.000 0.543 100 P HA -0.020 nan 4.420 nan 0.000 0.264 100 P C 0.720 177.996 177.300 -0.041 0.000 1.183 100 P CA 0.251 63.324 63.100 -0.045 0.000 0.763 100 P CB 0.495 32.167 31.700 -0.046 0.000 0.807 101 T N 2.589 117.121 114.554 -0.036 0.000 2.699 101 T HA -0.171 4.179 4.350 0.000 0.000 0.268 101 T C 1.675 176.355 174.700 -0.034 0.000 1.036 101 T CA 1.358 63.437 62.100 -0.035 0.000 1.147 101 T CB -0.578 68.272 68.868 -0.030 0.000 0.862 101 T HN 0.341 nan 8.240 nan 0.000 0.446 102 L N 0.696 121.902 121.223 -0.030 0.000 2.131 102 L HA -0.118 4.222 4.340 0.000 0.000 0.210 102 L C 2.438 179.291 176.870 -0.028 0.000 1.092 102 L CA 1.081 55.905 54.840 -0.027 0.000 0.759 102 L CB -0.610 41.435 42.059 -0.023 0.000 0.903 102 L HN 0.171 nan 8.230 nan 0.000 0.435 103 D N -0.324 120.056 120.400 -0.032 0.000 2.097 103 D HA -0.173 4.467 4.640 0.000 0.000 0.195 103 D C 2.252 178.531 176.300 -0.034 0.000 0.989 103 D CA 1.146 55.127 54.000 -0.032 0.000 0.827 103 D CB -0.043 40.735 40.800 -0.037 0.000 0.966 103 D HN 0.108 nan 8.370 nan 0.000 0.456 104 M N 0.217 119.793 119.600 -0.040 0.000 2.296 104 M HA -0.031 4.449 4.480 0.000 0.000 0.265 104 M C 2.210 178.484 176.300 -0.042 0.000 1.064 104 M CA 0.575 55.847 55.300 -0.046 0.000 1.109 104 M CB -0.752 31.816 32.600 -0.054 0.000 1.396 104 M HN 0.098 nan 8.290 nan 0.000 0.430 105 L N -0.456 120.745 121.223 -0.037 0.000 2.046 105 L HA -0.221 4.119 4.340 0.000 0.000 0.208 105 L C 2.101 178.953 176.870 -0.031 0.000 1.077 105 L CA 1.396 56.215 54.840 -0.034 0.000 0.747 105 L CB -0.331 41.711 42.059 -0.028 0.000 0.896 105 L HN 0.225 nan 8.230 nan 0.000 0.432 106 T N -1.098 113.439 114.554 -0.028 0.000 2.857 106 T HA -0.127 4.223 4.350 0.000 0.000 0.266 106 T C 1.866 176.549 174.700 -0.028 0.000 1.048 106 T CA 1.318 63.403 62.100 -0.025 0.000 1.139 106 T CB -0.042 68.814 68.868 -0.020 0.000 0.874 106 T HN 0.150 nan 8.240 nan 0.000 0.455 107 V N 1.625 121.520 119.914 -0.031 0.000 2.427 107 V HA -0.124 3.996 4.120 0.000 0.000 0.248 107 V C 2.506 178.576 176.094 -0.040 0.000 1.051 107 V CA 1.499 63.779 62.300 -0.034 0.000 1.048 107 V CB -0.442 31.358 31.823 -0.038 0.000 0.666 107 V HN 0.312 nan 8.190 nan 0.000 0.456 108 K N 0.564 120.938 120.400 -0.044 0.000 2.057 108 K HA -0.131 4.189 4.320 0.000 0.000 0.207 108 K C 1.842 178.415 176.600 -0.044 0.000 1.049 108 K CA 1.781 58.038 56.287 -0.050 0.000 0.931 108 K CB -0.791 31.677 32.500 -0.053 0.000 0.714 108 K HN 0.277 nan 8.250 nan 0.000 0.440 109 V N 0.933 120.825 119.914 -0.037 0.000 2.343 109 V HA -0.214 3.906 4.120 0.000 0.000 0.247 109 V C 2.359 178.435 176.094 -0.031 0.000 1.051 109 V CA 2.078 64.358 62.300 -0.032 0.000 1.036 109 V CB -0.535 31.273 31.823 -0.026 0.000 0.654 109 V HN 0.349 nan 8.190 nan 0.000 0.451 110 K N 0.422 120.804 120.400 -0.030 0.000 2.026 110 K HA -0.121 4.199 4.320 0.000 0.000 0.208 110 K C 1.929 178.509 176.600 -0.033 0.000 1.048 110 K CA 1.627 57.897 56.287 -0.029 0.000 0.929 110 K CB -0.653 31.831 32.500 -0.026 0.000 0.713 110 K HN 0.381 nan 8.250 nan 0.000 0.439 111 L N 0.659 121.859 121.223 -0.039 0.000 2.013 111 L HA -0.262 4.079 4.340 0.000 0.000 0.212 111 L C 1.955 178.798 176.870 -0.045 0.000 1.073 111 L CA 1.731 56.544 54.840 -0.045 0.000 0.753 111 L CB -0.565 41.462 42.059 -0.053 0.000 0.890 111 L HN 0.262 nan 8.230 nan 0.000 0.432 112 D N -0.386 119.987 120.400 -0.045 0.000 2.117 112 D HA -0.186 4.454 4.640 0.000 0.000 0.197 112 D C 2.166 178.444 176.300 -0.037 0.000 0.987 112 D CA 1.130 55.104 54.000 -0.044 0.000 0.829 112 D CB -0.020 40.754 40.800 -0.044 0.000 0.961 112 D HN 0.320 nan 8.370 nan 0.000 0.460 113 E N -0.017 120.164 120.200 -0.032 0.000 2.152 113 E HA 0.017 4.367 4.350 0.000 0.000 0.192 113 E C 1.779 178.362 176.600 -0.028 0.000 0.983 113 E CA 0.840 57.223 56.400 -0.028 0.000 0.818 113 E CB 0.038 29.723 29.700 -0.024 0.000 0.758 113 E HN 0.178 nan 8.360 nan 0.000 0.467 114 A N -0.194 122.608 122.820 -0.030 0.000 2.238 114 A HA 0.261 4.581 4.320 0.000 0.000 0.208 114 A C 1.536 179.101 177.584 -0.033 0.000 1.177 114 A CA 0.697 52.716 52.037 -0.030 0.000 0.804 114 A CB -0.417 18.565 19.000 -0.030 0.000 0.823 114 A HN 0.293 nan 8.150 nan 0.000 0.482 115 G N -0.883 107.896 108.800 -0.036 0.000 2.246 115 G HA2 -0.146 3.814 3.960 0.000 0.000 0.273 115 G HA3 -0.146 3.814 3.960 0.000 0.000 0.273 115 G C -0.072 174.802 174.900 -0.043 0.000 1.055 115 G CA 0.329 45.406 45.100 -0.039 0.000 0.851 115 G HN 0.810 nan 8.290 nan 0.000 0.500 116 V N -0.125 119.762 119.914 -0.046 0.000 2.513 116 V HA 0.633 4.753 4.120 0.000 0.000 0.299 116 V C 0.657 176.716 176.094 -0.058 0.000 1.035 116 V CA -0.990 61.281 62.300 -0.049 0.000 0.889 116 V CB 1.789 33.585 31.823 -0.046 0.000 0.988 116 V HN 0.540 nan 8.190 nan 0.000 0.440 117 R N 4.541 125.004 120.500 -0.063 0.000 2.254 117 R HA 0.640 4.980 4.340 0.000 0.000 0.318 117 R C -0.637 175.616 176.300 -0.078 0.000 1.031 117 R CA -0.089 55.966 56.100 -0.074 0.000 0.905 117 R CB 0.837 31.091 30.300 -0.078 0.000 1.050 117 R HN 0.786 nan 8.270 nan 0.000 0.456 118 M N 5.944 125.492 119.600 -0.087 0.000 2.395 118 M HA 0.448 4.928 4.480 0.000 0.000 0.307 118 M C -1.478 174.757 176.300 -0.107 0.000 1.091 118 M CA -0.892 54.354 55.300 -0.091 0.000 0.919 118 M CB 1.370 33.919 32.600 -0.084 0.000 1.662 118 M HN 0.496 nan 8.290 nan 0.000 0.440 119 I N 4.370 124.874 120.570 -0.110 0.000 2.339 119 I HA 0.805 4.976 4.170 0.000 0.000 0.290 119 I C 0.624 176.664 176.117 -0.127 0.000 0.994 119 I CA 0.023 61.249 61.300 -0.123 0.000 1.191 119 I CB 0.209 38.142 38.000 -0.113 0.000 1.343 119 I HN 0.967 nan 8.210 nan 0.000 0.458 120 G N 8.657 117.372 108.800 -0.141 0.000 2.318 120 G HA2 -0.017 3.943 3.960 0.000 0.000 0.367 120 G HA3 -0.017 3.943 3.960 0.000 0.000 0.367 120 G C -3.256 171.563 174.900 -0.134 0.000 1.260 120 G CA -0.774 44.241 45.100 -0.141 0.000 1.055 120 G HN 0.403 nan 8.290 nan 0.000 0.484 121 P HA 0.273 nan 4.420 nan 0.000 0.323 121 P C 0.354 177.573 177.300 -0.135 0.000 1.309 121 P CA 0.377 63.405 63.100 -0.121 0.000 0.739 121 P CB 0.364 32.005 31.700 -0.098 0.000 1.454 122 N N -2.233 116.396 118.700 -0.118 0.000 2.727 122 N HA -0.159 4.581 4.740 0.000 0.000 0.249 122 N C -0.817 174.605 175.510 -0.147 0.000 1.048 122 N CA 0.804 53.781 53.050 -0.120 0.000 0.714 122 N CB -1.719 36.680 38.487 -0.146 0.000 0.959 122 N HN 0.471 nan 8.380 nan 0.000 0.544 123 S N -0.602 115.022 115.700 -0.127 0.000 2.568 123 S HA 0.717 5.187 4.470 0.000 0.000 0.302 123 S C -1.690 172.864 174.600 -0.077 0.000 1.082 123 S CA -1.174 56.955 58.200 -0.118 0.000 1.009 123 S CB 1.833 64.957 63.200 -0.127 0.000 1.069 123 S HN 0.099 nan 8.310 nan 0.000 0.500 124 P HA 0.272 nan 4.420 nan 0.000 0.240 124 P C 0.828 178.135 177.300 0.011 0.000 1.190 124 P CA 0.850 63.965 63.100 0.025 0.000 0.781 124 P CB -0.158 31.596 31.700 0.090 0.000 0.931 125 G N -1.089 107.695 108.800 -0.028 0.000 2.342 125 G HA2 -0.001 3.959 3.960 0.000 0.000 0.220 125 G HA3 -0.001 3.959 3.960 0.000 0.000 0.220 125 G C -1.597 173.287 174.900 -0.027 0.000 1.243 125 G CA -0.456 44.618 45.100 -0.042 0.000 1.083 125 G HN 0.052 nan 8.290 nan 0.000 0.500 126 V N 0.456 120.347 119.914 -0.039 0.000 2.789 126 V HA 0.828 4.948 4.120 0.000 0.000 0.311 126 V C -0.169 175.884 176.094 -0.069 0.000 1.073 126 V CA -0.418 61.862 62.300 -0.034 0.000 0.921 126 V CB 1.818 33.617 31.823 -0.040 0.000 1.009 126 V HN 1.164 nan 8.190 nan 0.000 0.426 127 I N 2.200 122.727 120.570 -0.071 0.000 2.610 127 I HA 0.519 4.689 4.170 0.000 0.000 0.289 127 I C -0.688 175.390 176.117 -0.064 0.000 1.163 127 I CA 0.128 61.331 61.300 -0.162 0.000 1.044 127 I CB 2.370 40.127 38.000 -0.405 0.000 1.251 127 I HN 0.646 nan 8.210 nan 0.000 0.424 128 T N 8.438 122.978 114.554 -0.024 0.000 3.042 128 T HA 0.387 4.737 4.350 0.000 0.000 0.356 128 T C -2.572 172.185 174.700 0.094 0.000 1.233 128 T CA -1.094 61.040 62.100 0.057 0.000 1.038 128 T CB 0.717 69.627 68.868 0.070 0.000 1.089 128 T HN 0.337 nan 8.240 nan 0.000 0.531 129 P HA 0.096 nan 4.420 nan 0.000 0.261 129 P C 1.152 178.578 177.300 0.209 0.000 1.165 129 P CA 1.155 64.377 63.100 0.204 0.000 0.759 129 P CB 0.270 32.096 31.700 0.209 0.000 0.772 130 G N 2.622 111.573 108.800 0.251 0.000 2.234 130 G HA2 -0.300 3.661 3.960 0.000 0.000 0.260 130 G HA3 -0.300 3.661 3.960 0.000 0.000 0.260 130 G C 0.804 175.752 174.900 0.081 0.000 0.987 130 G CA 0.467 45.614 45.100 0.079 0.000 0.625 130 G HN 0.569 nan 8.290 nan 0.000 0.532 131 E N -1.922 118.389 120.200 0.184 0.000 2.520 131 E HA 0.357 4.707 4.350 0.000 0.000 0.201 131 E C 0.334 177.052 176.600 0.196 0.000 0.894 131 E CA 0.592 57.077 56.400 0.141 0.000 1.161 131 E CB 1.170 30.929 29.700 0.097 0.000 1.137 131 E HN 0.437 nan 8.360 nan 0.000 0.510 132 C N 1.630 121.058 119.300 0.213 0.000 2.811 132 C HA 0.449 4.909 4.460 0.000 0.000 0.352 132 C C -1.682 173.294 174.990 -0.024 0.000 1.098 132 C CA -0.669 58.430 59.018 0.136 0.000 1.295 132 C CB 0.933 28.712 27.740 0.064 0.000 1.758 132 C HN 0.233 nan 8.230 nan 0.000 0.488 133 K N 5.892 126.221 120.400 -0.119 0.000 2.413 133 K HA 0.787 5.107 4.320 0.000 0.000 0.257 133 K C -1.531 174.989 176.600 -0.134 0.000 0.946 133 K CA -0.439 55.641 56.287 -0.345 0.000 0.823 133 K CB 0.842 32.815 32.500 -0.879 0.000 1.109 133 K HN 0.756 nan 8.250 nan 0.000 0.427 134 I N 4.266 124.779 120.570 -0.094 0.000 2.468 134 I HA 0.552 4.722 4.170 0.000 0.000 0.284 134 I C 0.106 176.221 176.117 -0.003 0.000 1.038 134 I CA -0.458 60.836 61.300 -0.010 0.000 1.083 134 I CB 1.784 39.777 38.000 -0.012 0.000 1.223 134 I HN 0.987 nan 8.210 nan 0.000 0.443 135 G N 5.343 114.190 108.800 0.078 0.000 2.302 135 G HA2 -0.004 3.956 3.960 0.000 0.000 0.276 135 G HA3 -0.004 3.956 3.960 0.000 0.000 0.276 135 G C -0.132 174.806 174.900 0.063 0.000 1.316 135 G CA -0.300 44.837 45.100 0.061 0.000 0.988 135 G HN 0.718 nan 8.290 nan 0.000 0.479 136 I N -1.276 119.288 120.570 -0.010 0.000 4.018 136 I HA 0.321 4.491 4.170 0.000 0.000 0.337 136 I C 0.914 177.106 176.117 0.126 0.000 1.327 136 I CA -0.068 61.198 61.300 -0.056 0.000 1.100 136 I CB 0.345 38.215 38.000 -0.216 0.000 1.025 136 I HN 0.539 nan 8.210 nan 0.000 0.396 137 Q N 3.841 123.700 119.800 0.097 0.000 2.395 137 Q HA 0.244 4.584 4.340 0.000 0.000 0.271 137 Q C -2.428 173.509 176.000 -0.105 0.000 1.026 137 Q CA -1.771 54.027 55.803 -0.008 0.000 0.900 137 Q CB -0.450 28.347 28.738 0.098 0.000 1.266 137 Q HN 0.186 nan 8.270 nan 0.000 0.430 138 P HA 0.073 nan 4.420 nan 0.000 0.274 138 P C 0.543 177.747 177.300 -0.160 0.000 1.291 138 P CA 0.074 63.044 63.100 -0.216 0.000 0.815 138 P CB 0.390 31.858 31.700 -0.388 0.000 0.897 139 G N 3.251 112.042 108.800 -0.014 0.000 2.498 139 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 139 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 139 G C 1.096 176.190 174.900 0.324 0.000 1.119 139 G CA 0.644 45.826 45.100 0.136 0.000 0.766 139 G HN 0.665 nan 8.290 nan 0.000 0.552 140 H N 0.016 119.224 119.070 0.231 0.000 2.529 140 H HA 0.146 4.702 4.556 0.000 0.000 0.277 140 H C 2.088 177.477 175.328 0.102 0.000 0.999 140 H CA 0.831 56.973 56.048 0.157 0.000 1.256 140 H CB -0.409 29.409 29.762 0.093 0.000 1.402 140 H HN 0.480 nan 8.280 nan 0.000 0.566 141 I N -2.012 118.405 120.570 -0.254 0.000 3.578 141 I HA 0.203 4.373 4.170 0.000 0.000 0.295 141 I C -0.186 175.802 176.117 -0.216 0.000 1.280 141 I CA -0.291 60.884 61.300 -0.208 0.000 1.347 141 I CB -0.294 37.486 38.000 -0.367 0.000 1.051 141 I HN 0.067 nan 8.210 nan 0.000 0.460 142 H N 2.283 121.354 119.070 0.002 0.000 2.505 142 H HA 0.598 5.154 4.556 0.000 0.000 0.355 142 H C -0.405 174.974 175.328 0.085 0.000 1.179 142 H CA -0.521 55.559 56.048 0.053 0.000 1.343 142 H CB 1.020 30.822 29.762 0.067 0.000 1.501 142 H HN 0.077 nan 8.280 nan 0.000 0.569 143 K N 1.738 122.260 120.400 0.203 0.000 2.581 143 K HA 0.325 4.645 4.320 0.000 0.000 0.249 143 K C -3.177 173.511 176.600 0.146 0.000 0.966 143 K CA -2.059 54.316 56.287 0.147 0.000 0.811 143 K CB 1.584 34.142 32.500 0.097 0.000 1.223 143 K HN 0.277 nan 8.250 nan 0.000 0.438 144 P HA 0.025 nan 4.420 nan 0.000 0.256 144 P C -0.523 176.839 177.300 0.104 0.000 1.173 144 P CA 0.452 63.620 63.100 0.114 0.000 0.768 144 P CB 0.865 32.618 31.700 0.089 0.000 0.758 145 G N 2.982 111.846 108.800 0.107 0.000 2.753 145 G HA2 0.380 4.340 3.960 0.000 0.000 0.303 145 G HA3 0.380 4.340 3.960 0.000 0.000 0.303 145 G C -0.407 174.543 174.900 0.084 0.000 1.242 145 G CA -0.719 44.444 45.100 0.105 0.000 0.810 145 G HN 0.386 nan 8.290 nan 0.000 0.515 146 K N -0.922 119.525 120.400 0.079 0.000 2.374 146 K HA 0.484 4.804 4.320 0.000 0.000 0.202 146 K C -0.284 176.291 176.600 -0.042 0.000 1.040 146 K CA -0.055 56.248 56.287 0.026 0.000 1.085 146 K CB 1.137 33.651 32.500 0.024 0.000 0.873 146 K HN 0.148 nan 8.250 nan 0.000 0.539 147 V N 1.973 121.868 119.914 -0.032 0.000 2.370 147 V HA 0.429 4.549 4.120 0.000 0.000 0.279 147 V C 0.406 176.369 176.094 -0.219 0.000 1.029 147 V CA -0.854 61.372 62.300 -0.123 0.000 0.870 147 V CB 1.291 33.084 31.823 -0.050 0.000 0.984 147 V HN 0.349 nan 8.190 nan 0.000 0.451 148 G N 5.080 113.566 108.800 -0.524 0.000 2.338 148 G HA2 0.689 4.649 3.960 0.000 0.000 0.298 148 G HA3 0.689 4.649 3.960 0.000 0.000 0.298 148 G C -0.722 173.781 174.900 -0.662 0.000 1.140 148 G CA -0.434 44.012 45.100 -1.090 0.000 0.860 148 G HN 0.631 nan 8.290 nan 0.000 0.470 149 I N 1.706 122.195 120.570 -0.136 0.000 2.465 149 I HA 0.391 4.561 4.170 0.000 0.000 0.291 149 I C -0.543 175.770 176.117 0.326 0.000 1.014 149 I CA -1.039 60.323 61.300 0.102 0.000 1.093 149 I CB 2.320 40.390 38.000 0.118 0.000 1.267 149 I HN 0.160 nan 8.210 nan 0.000 0.431 150 V N 3.203 123.318 119.914 0.335 0.000 2.656 150 V HA 0.770 4.890 4.120 0.000 0.000 0.307 150 V C -0.321 175.951 176.094 0.298 0.000 1.051 150 V CA -0.551 61.944 62.300 0.324 0.000 0.893 150 V CB 1.596 33.673 31.823 0.424 0.000 0.999 150 V HN 0.805 nan 8.190 nan 0.000 0.426 151 S N 2.864 118.656 115.700 0.153 0.000 2.537 151 S HA 0.525 4.995 4.470 0.000 0.000 0.271 151 S C 0.006 174.596 174.600 -0.018 0.000 1.148 151 S CA -0.763 57.529 58.200 0.154 0.000 0.868 151 S CB 2.227 65.501 63.200 0.123 0.000 1.115 151 S HN 0.734 nan 8.310 nan 0.000 0.461 152 R N 1.180 121.694 120.500 0.024 0.000 2.317 152 R HA 0.247 4.587 4.340 0.000 0.000 0.208 152 R C 0.133 176.398 176.300 -0.058 0.000 0.914 152 R CA 0.190 56.233 56.100 -0.096 0.000 1.060 152 R CB 0.498 30.780 30.300 -0.031 0.000 1.015 152 R HN 0.458 nan 8.270 nan 0.000 0.498 153 S N -1.454 114.267 115.700 0.035 0.000 2.538 153 S HA 0.427 4.897 4.470 0.000 0.000 0.288 153 S C 0.823 175.391 174.600 -0.054 0.000 1.108 153 S CA -0.717 57.541 58.200 0.097 0.000 0.971 153 S CB 1.799 65.104 63.200 0.174 0.000 1.041 153 S HN 0.183 nan 8.310 nan 0.000 0.483 154 G N 2.282 111.009 108.800 -0.121 0.000 2.464 154 G HA2 -0.128 3.832 3.960 0.000 0.000 0.214 154 G HA3 -0.128 3.832 3.960 0.000 0.000 0.214 154 G C 1.490 175.870 174.900 -0.866 0.000 1.218 154 G CA 1.497 46.362 45.100 -0.392 0.000 0.794 154 G HN 0.973 nan 8.290 nan 0.000 0.542 155 T N 0.414 114.625 114.554 -0.571 0.000 2.720 155 T HA -0.069 4.281 4.350 0.000 0.000 0.268 155 T C 2.446 176.999 174.700 -0.246 0.000 1.037 155 T CA 1.281 63.112 62.100 -0.449 0.000 1.144 155 T CB -0.426 68.375 68.868 -0.111 0.000 0.864 155 T HN 0.131 nan 8.240 nan 0.000 0.444 156 L N 0.782 121.930 121.223 -0.125 0.000 2.083 156 L HA -0.096 4.244 4.340 0.000 0.000 0.209 156 L C 3.166 180.028 176.870 -0.014 0.000 1.083 156 L CA 1.539 56.372 54.840 -0.013 0.000 0.752 156 L CB -1.072 41.039 42.059 0.087 0.000 0.899 156 L HN 0.353 nan 8.230 nan 0.000 0.433 157 T N -1.222 113.285 114.554 -0.077 0.000 2.746 157 T HA -0.199 4.151 4.350 0.000 0.000 0.267 157 T C 1.727 176.509 174.700 0.138 0.000 1.039 157 T CA 1.294 63.409 62.100 0.025 0.000 1.142 157 T CB -0.264 68.621 68.868 0.028 0.000 0.866 157 T HN 0.192 nan 8.240 nan 0.000 0.444 158 Y N 2.042 122.362 120.300 0.033 0.000 2.165 158 Y HA -0.078 4.472 4.550 0.000 0.000 0.286 158 Y C 2.539 178.418 175.900 -0.035 0.000 1.155 158 Y CA 0.074 58.163 58.100 -0.018 0.000 1.164 158 Y CB -0.960 37.498 38.460 -0.003 0.000 0.978 158 Y HN 0.294 nan 8.280 nan 0.000 0.513 159 E N -0.116 120.163 120.200 0.132 0.000 2.058 159 E HA -0.188 4.162 4.350 0.000 0.000 0.194 159 E C 2.447 179.063 176.600 0.026 0.000 0.997 159 E CA 1.266 57.699 56.400 0.054 0.000 0.801 159 E CB -0.455 29.248 29.700 0.006 0.000 0.746 159 E HN 0.420 nan 8.360 nan 0.000 0.450 160 A N 1.048 123.888 122.820 0.032 0.000 2.015 160 A HA -0.082 4.238 4.320 0.000 0.000 0.219 160 A C 2.560 180.159 177.584 0.025 0.000 1.163 160 A CA 0.924 52.972 52.037 0.019 0.000 0.646 160 A CB -0.409 18.616 19.000 0.041 0.000 0.806 160 A HN 0.103 nan 8.150 nan 0.000 0.448 161 V N 0.187 120.120 119.914 0.032 0.000 2.307 161 V HA -0.237 3.883 4.120 0.000 0.000 0.245 161 V C 2.516 178.578 176.094 -0.054 0.000 1.045 161 V CA 2.254 64.534 62.300 -0.033 0.000 1.024 161 V CB -0.567 31.153 31.823 -0.171 0.000 0.651 161 V HN 0.649 nan 8.190 nan 0.000 0.449 162 K N -0.165 120.211 120.400 -0.039 0.000 2.009 162 K HA -0.267 4.053 4.320 0.000 0.000 0.210 162 K C 2.287 178.899 176.600 0.020 0.000 1.049 162 K CA 2.077 58.354 56.287 -0.017 0.000 0.929 162 K CB -0.193 32.312 32.500 0.008 0.000 0.714 162 K HN 0.514 nan 8.250 nan 0.000 0.440 163 Q N -0.354 119.457 119.800 0.018 0.000 2.077 163 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 163 Q C 2.084 178.092 176.000 0.013 0.000 0.989 163 Q CA 2.557 58.369 55.803 0.016 0.000 0.853 163 Q CB -0.322 28.371 28.738 -0.076 0.000 0.907 163 Q HN 0.583 nan 8.270 nan 0.000 0.418 164 T N -2.766 111.800 114.554 0.021 0.000 2.962 164 T HA -0.060 4.290 4.350 0.000 0.000 0.270 164 T C 1.828 176.573 174.700 0.075 0.000 1.088 164 T CA 1.452 63.612 62.100 0.100 0.000 1.127 164 T CB -0.230 68.727 68.868 0.148 0.000 0.883 164 T HN 0.091 nan 8.240 nan 0.000 0.493 165 T N 1.720 116.301 114.554 0.045 0.000 2.937 165 T HA -0.013 4.337 4.350 0.000 0.000 0.260 165 T C 1.609 176.320 174.700 0.018 0.000 1.051 165 T CA 1.028 63.148 62.100 0.033 0.000 1.141 165 T CB -0.384 68.493 68.868 0.015 0.000 0.879 165 T HN 0.379 nan 8.240 nan 0.000 0.459 166 D N 0.525 120.956 120.400 0.051 0.000 2.144 166 D HA -0.047 4.593 4.640 0.000 0.000 0.200 166 D C 1.234 177.533 176.300 -0.002 0.000 0.978 166 D CA 1.028 55.056 54.000 0.048 0.000 0.833 166 D CB -0.241 40.620 40.800 0.101 0.000 0.961 166 D HN 0.409 nan 8.370 nan 0.000 0.470 167 Y N 0.047 120.171 120.300 -0.294 0.000 2.529 167 Y HA 0.221 4.771 4.550 0.000 0.000 0.290 167 Y C 1.962 177.439 175.900 -0.705 0.000 1.177 167 Y CA 0.427 58.192 58.100 -0.559 0.000 1.305 167 Y CB -0.008 37.927 38.460 -0.874 0.000 1.047 167 Y HN 0.059 nan 8.280 nan 0.000 0.522 168 G N -1.117 107.530 108.800 -0.256 0.000 2.184 168 G HA2 -0.363 3.597 3.960 0.000 0.000 0.264 168 G HA3 -0.363 3.597 3.960 0.000 0.000 0.264 168 G C 0.910 175.774 174.900 -0.060 0.000 0.975 168 G CA 0.615 45.620 45.100 -0.159 0.000 0.642 168 G HN 0.328 nan 8.290 nan 0.000 0.536 169 F N 1.228 121.233 119.950 0.092 0.000 2.146 169 F HA 0.353 4.880 4.527 0.000 0.000 0.298 169 F C 2.271 178.097 175.800 0.044 0.000 1.096 169 F CA 1.523 59.557 58.000 0.056 0.000 1.275 169 F CB -1.060 37.961 39.000 0.035 0.000 1.008 169 F HN 1.150 nan 8.300 nan 0.000 0.480 170 G N 0.007 108.937 108.800 0.215 0.000 2.855 170 G HA2 -0.156 3.804 3.960 0.000 0.000 0.352 170 G HA3 -0.156 3.804 3.960 0.000 0.000 0.352 170 G C -0.894 174.093 174.900 0.146 0.000 1.415 170 G CA -0.735 44.455 45.100 0.150 0.000 0.871 170 G HN 0.357 nan 8.290 nan 0.000 0.543 171 Q N -0.572 119.309 119.800 0.135 0.000 2.337 171 Q HA 0.678 5.018 4.340 0.000 0.000 0.266 171 Q C 1.146 177.210 176.000 0.107 0.000 1.023 171 Q CA -0.132 55.742 55.803 0.118 0.000 0.829 171 Q CB 1.985 30.825 28.738 0.171 0.000 1.306 171 Q HN 0.906 nan 8.270 nan 0.000 0.449 172 S N 0.420 116.160 115.700 0.068 0.000 2.317 172 S HA 0.142 4.612 4.470 0.000 0.000 0.212 172 S C 0.426 175.116 174.600 0.149 0.000 1.030 172 S CA 0.509 58.767 58.200 0.097 0.000 0.970 172 S CB 0.129 63.377 63.200 0.080 0.000 0.928 172 S HN 0.535 nan 8.310 nan 0.000 0.451 173 T N 0.794 115.475 114.554 0.211 0.000 2.952 173 T HA 0.562 4.912 4.350 0.000 0.000 0.305 173 T C -1.319 173.564 174.700 0.305 0.000 1.064 173 T CA -0.624 61.627 62.100 0.253 0.000 1.008 173 T CB 1.524 70.570 68.868 0.296 0.000 1.078 173 T HN 0.454 nan 8.240 nan 0.000 0.459 174 C N 2.964 122.393 119.300 0.214 0.000 2.322 174 C HA 0.767 5.227 4.460 0.000 0.000 0.324 174 C C 0.069 175.159 174.990 0.167 0.000 1.284 174 C CA -0.771 58.381 59.018 0.224 0.000 1.606 174 C CB 0.163 28.038 27.740 0.226 0.000 2.251 174 C HN 0.700 nan 8.230 nan 0.000 0.502 175 V N 2.980 123.001 119.914 0.178 0.000 2.407 175 V HA 0.633 4.753 4.120 0.000 0.000 0.291 175 V C 0.623 176.738 176.094 0.035 0.000 1.018 175 V CA -0.104 62.237 62.300 0.068 0.000 0.842 175 V CB 1.589 33.418 31.823 0.009 0.000 0.996 175 V HN 1.075 nan 8.190 nan 0.000 0.426 176 G N 4.293 113.089 108.800 -0.007 0.000 2.393 176 G HA2 0.454 4.414 3.960 0.000 0.000 0.311 176 G HA3 0.454 4.414 3.960 0.000 0.000 0.311 176 G C 0.787 175.616 174.900 -0.119 0.000 1.067 176 G CA -0.430 44.641 45.100 -0.048 0.000 1.000 176 G HN 0.927 nan 8.290 nan 0.000 0.422 177 I N 1.216 121.677 120.570 -0.183 0.000 3.291 177 I HA 0.345 4.516 4.170 0.000 0.000 0.279 177 I C 1.037 177.009 176.117 -0.242 0.000 1.294 177 I CA 0.371 61.523 61.300 -0.247 0.000 1.428 177 I CB -0.617 37.149 38.000 -0.390 0.000 1.070 177 I HN 0.635 nan 8.210 nan 0.000 0.478 178 G N 0.831 109.492 108.800 -0.232 0.000 2.699 178 G HA2 -0.084 3.876 3.960 0.000 0.000 0.686 178 G HA3 -0.084 3.876 3.960 0.000 0.000 0.686 178 G C 0.211 174.900 174.900 -0.351 0.000 1.301 178 G CA -0.507 44.434 45.100 -0.264 0.000 0.816 178 G HN 0.507 nan 8.290 nan 0.000 0.595 179 G N -0.243 108.247 108.800 -0.516 0.000 3.434 179 G HA2 0.444 4.404 3.960 0.000 0.000 0.258 179 G HA3 0.444 4.404 3.960 0.000 0.000 0.258 179 G C 0.076 174.798 174.900 -0.296 0.000 1.128 179 G CA 0.609 45.309 45.100 -0.667 0.000 0.792 179 G HN 0.672 nan 8.290 nan 0.000 0.539 180 D N 0.612 120.886 120.400 -0.211 0.000 2.312 180 D HA 0.230 4.870 4.640 0.000 0.000 0.248 180 D C -0.964 175.278 176.300 -0.097 0.000 1.086 180 D CA -1.935 51.991 54.000 -0.122 0.000 0.948 180 D CB 2.090 42.824 40.800 -0.109 0.000 1.162 180 D HN -0.047 nan 8.370 nan 0.000 0.446 181 P HA -0.017 nan 4.420 nan 0.000 0.220 181 P C 0.274 177.538 177.300 -0.059 0.000 1.148 181 P CA 0.951 64.021 63.100 -0.050 0.000 0.803 181 P CB 0.680 32.361 31.700 -0.033 0.000 0.782 182 I N 2.154 122.684 120.570 -0.067 0.000 2.595 182 I HA 0.278 4.448 4.170 0.000 0.000 0.275 182 I C -2.362 173.702 176.117 -0.089 0.000 1.092 182 I CA -2.455 58.803 61.300 -0.070 0.000 1.145 182 I CB 2.008 39.974 38.000 -0.056 0.000 1.276 182 I HN -0.132 nan 8.210 nan 0.000 0.497 183 P HA 0.163 nan 4.420 nan 0.000 0.276 183 P C 0.827 178.056 177.300 -0.120 0.000 1.252 183 P CA -0.177 62.843 63.100 -0.133 0.000 0.802 183 P CB 1.614 33.207 31.700 -0.178 0.000 1.035 184 G N 0.525 109.253 108.800 -0.120 0.000 2.408 184 G HA2 -0.046 3.914 3.960 0.000 0.000 0.217 184 G HA3 -0.046 3.914 3.960 0.000 0.000 0.217 184 G C 0.304 175.133 174.900 -0.118 0.000 1.150 184 G CA 0.451 45.487 45.100 -0.107 0.000 0.776 184 G HN 0.558 nan 8.290 nan 0.000 0.542 185 S N -0.232 115.381 115.700 -0.145 0.000 2.536 185 S HA 0.528 4.998 4.470 0.000 0.000 0.287 185 S C -0.704 173.775 174.600 -0.201 0.000 1.101 185 S CA -0.794 57.310 58.200 -0.159 0.000 0.950 185 S CB 2.326 65.428 63.200 -0.162 0.000 1.056 185 S HN 0.231 nan 8.310 nan 0.000 0.481 186 N N -0.016 118.571 118.700 -0.187 0.000 2.671 186 N HA 0.501 5.241 4.740 0.000 0.000 0.303 186 N C 0.630 176.018 175.510 -0.203 0.000 1.277 186 N CA -0.861 52.052 53.050 -0.228 0.000 0.933 186 N CB 0.329 38.733 38.487 -0.137 0.000 1.190 186 N HN 0.395 nan 8.380 nan 0.000 0.600 187 F N 0.992 120.890 119.950 -0.088 0.000 2.091 187 F HA -0.074 4.453 4.527 0.000 0.000 0.299 187 F C 2.322 178.053 175.800 -0.115 0.000 1.103 187 F CA 1.049 59.009 58.000 -0.067 0.000 1.228 187 F CB -0.444 38.535 39.000 -0.034 0.000 0.984 187 F HN 0.410 nan 8.300 nan 0.000 0.477 188 I N -0.100 120.476 120.570 0.011 0.000 2.208 188 I HA -0.334 3.836 4.170 0.000 0.000 0.245 188 I C 2.083 177.987 176.117 -0.356 0.000 1.097 188 I CA 1.504 62.612 61.300 -0.320 0.000 1.363 188 I CB -0.506 37.225 38.000 -0.447 0.000 1.051 188 I HN 0.142 nan 8.210 nan 0.000 0.413 189 D N 0.810 121.072 120.400 -0.230 0.000 2.097 189 D HA -0.158 4.482 4.640 0.000 0.000 0.195 189 D C 2.190 178.380 176.300 -0.184 0.000 0.989 189 D CA 1.363 55.241 54.000 -0.202 0.000 0.827 189 D CB -0.081 40.617 40.800 -0.170 0.000 0.966 189 D HN 0.262 nan 8.370 nan 0.000 0.456 190 I N 0.918 121.388 120.570 -0.168 0.000 2.353 190 I HA -0.122 4.048 4.170 0.000 0.000 0.248 190 I C 2.641 178.647 176.117 -0.185 0.000 1.119 190 I CA 0.515 61.667 61.300 -0.245 0.000 1.417 190 I CB -1.122 36.753 38.000 -0.210 0.000 1.078 190 I HN 0.014 nan 8.210 nan 0.000 0.421 191 L N 0.566 121.810 121.223 0.034 0.000 2.042 191 L HA -0.234 4.106 4.340 0.000 0.000 0.210 191 L C 2.584 179.579 176.870 0.209 0.000 1.076 191 L CA 1.613 56.585 54.840 0.220 0.000 0.749 191 L CB -0.559 41.672 42.059 0.286 0.000 0.893 191 L HN 0.323 nan 8.230 nan 0.000 0.432 192 E N 0.255 120.517 120.200 0.103 0.000 2.153 192 E HA -0.244 4.106 4.350 0.000 0.000 0.194 192 E C 2.272 178.909 176.600 0.061 0.000 0.988 192 E CA 1.148 57.637 56.400 0.148 0.000 0.811 192 E CB -0.009 29.719 29.700 0.047 0.000 0.746 192 E HN 0.466 nan 8.360 nan 0.000 0.466 193 M N -0.468 119.095 119.600 -0.062 0.000 2.254 193 M HA -0.058 4.422 4.480 0.000 0.000 0.265 193 M C 1.620 177.908 176.300 -0.021 0.000 1.066 193 M CA 0.916 56.151 55.300 -0.109 0.000 1.123 193 M CB -0.052 32.389 32.600 -0.266 0.000 1.388 193 M HN 0.111 nan 8.290 nan 0.000 0.425 194 F N 0.705 120.689 119.950 0.056 0.000 2.163 194 F HA -0.125 4.402 4.527 0.000 0.000 0.297 194 F C 2.523 178.356 175.800 0.055 0.000 1.094 194 F CA 1.431 59.464 58.000 0.054 0.000 1.290 194 F CB -0.925 38.112 39.000 0.062 0.000 1.017 194 F HN 0.137 nan 8.300 nan 0.000 0.483 195 E N 1.115 121.478 120.200 0.271 0.000 2.085 195 E HA -0.261 4.089 4.350 0.000 0.000 0.194 195 E C 2.004 178.681 176.600 0.127 0.000 0.994 195 E CA 1.663 58.168 56.400 0.174 0.000 0.801 195 E CB -0.338 29.461 29.700 0.165 0.000 0.743 195 E HN 0.302 nan 8.360 nan 0.000 0.453 196 K N 0.115 120.583 120.400 0.114 0.000 2.487 196 K HA -0.072 4.248 4.320 0.000 0.000 0.192 196 K C -0.386 176.261 176.600 0.080 0.000 1.027 196 K CA 0.515 56.849 56.287 0.078 0.000 1.054 196 K CB 0.025 32.557 32.500 0.053 0.000 0.824 196 K HN 0.032 nan 8.250 nan 0.000 0.510 197 D N 1.293 121.764 120.400 0.118 0.000 2.359 197 D HA 0.100 4.740 4.640 0.000 0.000 0.230 197 D C -1.509 174.851 176.300 0.099 0.000 1.118 197 D CA -2.616 51.455 54.000 0.118 0.000 0.844 197 D CB 1.633 42.544 40.800 0.185 0.000 1.059 197 D HN -0.043 nan 8.370 nan 0.000 0.493 198 P HA -0.254 nan 4.420 nan 0.000 0.216 198 P C 1.243 178.574 177.300 0.053 0.000 1.153 198 P CA 1.175 64.307 63.100 0.054 0.000 0.858 198 P CB 0.242 31.968 31.700 0.044 0.000 0.789 199 Q N -0.116 119.722 119.800 0.063 0.000 2.291 199 Q HA -0.052 4.288 4.340 0.000 0.000 0.205 199 Q C -0.004 176.025 176.000 0.048 0.000 0.970 199 Q CA 0.860 56.699 55.803 0.059 0.000 0.876 199 Q CB -0.327 28.453 28.738 0.070 0.000 0.935 199 Q HN 0.127 nan 8.270 nan 0.000 0.455 200 T N 1.095 115.684 114.554 0.058 0.000 2.743 200 T HA 0.132 4.482 4.350 0.000 0.000 0.293 200 T C -0.065 174.622 174.700 -0.022 0.000 0.945 200 T CA -0.273 61.826 62.100 -0.002 0.000 1.030 200 T CB 1.310 70.191 68.868 0.022 0.000 0.912 200 T HN 0.260 nan 8.240 nan 0.000 0.483 201 E N 1.411 121.575 120.200 -0.061 0.000 2.413 201 E HA 0.368 4.718 4.350 0.000 0.000 0.203 201 E C 0.541 177.081 176.600 -0.101 0.000 0.957 201 E CA -0.163 56.200 56.400 -0.062 0.000 0.950 201 E CB 0.666 30.331 29.700 -0.058 0.000 0.957 201 E HN 0.663 nan 8.360 nan 0.000 0.497 202 A N 0.915 123.645 122.820 -0.150 0.000 2.556 202 A HA 0.689 5.009 4.320 0.000 0.000 0.294 202 A C -1.358 176.097 177.584 -0.215 0.000 1.091 202 A CA -0.632 51.304 52.037 -0.168 0.000 0.704 202 A CB 1.222 20.092 19.000 -0.217 0.000 1.300 202 A HN 0.063 nan 8.150 nan 0.000 0.406 203 I N 0.982 121.449 120.570 -0.171 0.000 2.465 203 I HA 0.451 4.621 4.170 0.000 0.000 0.291 203 I C -0.880 175.177 176.117 -0.100 0.000 1.014 203 I CA -0.973 60.210 61.300 -0.195 0.000 1.093 203 I CB 2.132 40.080 38.000 -0.087 0.000 1.267 203 I HN 0.299 nan 8.210 nan 0.000 0.431 204 V N 6.818 126.682 119.914 -0.084 0.000 2.347 204 V HA 0.384 4.504 4.120 0.000 0.000 0.280 204 V C -0.053 176.078 176.094 0.062 0.000 1.021 204 V CA -0.442 61.854 62.300 -0.006 0.000 0.847 204 V CB 1.562 33.390 31.823 0.007 0.000 0.990 204 V HN 0.684 nan 8.190 nan 0.000 0.444 205 M N 7.099 126.733 119.600 0.057 0.000 2.101 205 M HA 0.594 5.074 4.480 0.000 0.000 0.340 205 M C -1.431 174.896 176.300 0.044 0.000 1.057 205 M CA -0.345 54.996 55.300 0.068 0.000 0.984 205 M CB 0.856 33.407 32.600 -0.082 0.000 1.560 205 M HN 0.515 nan 8.290 nan 0.000 0.435 206 I N 4.944 125.621 120.570 0.178 0.000 2.382 206 I HA 0.559 4.729 4.170 0.000 0.000 0.286 206 I C 0.360 176.615 176.117 0.230 0.000 1.002 206 I CA -0.514 60.884 61.300 0.163 0.000 1.135 206 I CB 1.616 39.739 38.000 0.206 0.000 1.288 206 I HN 0.820 nan 8.210 nan 0.000 0.448 207 G N 4.958 113.770 108.800 0.020 0.000 3.175 207 G HA2 0.852 4.812 3.960 0.000 0.000 0.255 207 G HA3 0.852 4.812 3.960 0.000 0.000 0.255 207 G C -1.077 173.786 174.900 -0.062 0.000 1.352 207 G CA -0.281 44.875 45.100 0.093 0.000 1.037 207 G HN 0.645 nan 8.290 nan 0.000 0.556 208 E N -2.068 118.106 120.200 -0.043 0.000 2.377 208 E HA 0.368 4.718 4.350 0.000 0.000 0.266 208 E C -0.463 176.102 176.600 -0.058 0.000 1.111 208 E CA -0.956 55.398 56.400 -0.077 0.000 0.889 208 E CB 0.770 30.480 29.700 0.017 0.000 1.644 208 E HN 0.711 nan 8.360 nan 0.000 0.464 209 I N -1.078 119.468 120.570 -0.040 0.000 3.060 209 I HA 0.598 4.768 4.170 0.000 0.000 0.285 209 I C 0.670 176.788 176.117 0.000 0.000 1.190 209 I CA 0.452 61.736 61.300 -0.026 0.000 1.363 209 I CB 0.092 38.082 38.000 -0.016 0.000 1.396 209 I HN 0.852 nan 8.210 nan 0.000 0.607 210 G N 1.882 110.681 108.800 -0.002 0.000 2.785 210 G HA2 0.429 4.389 3.960 0.000 0.000 0.686 210 G HA3 0.429 4.389 3.960 0.000 0.000 0.686 210 G C 0.035 174.941 174.900 0.011 0.000 1.155 210 G CA -0.302 44.803 45.100 0.007 0.000 0.760 210 G HN 2.428 nan 8.290 nan 0.000 0.624 211 G N 0.338 109.142 108.800 0.007 0.000 2.645 211 G HA2 0.327 4.287 3.960 0.000 0.000 0.246 211 G HA3 0.327 4.287 3.960 0.000 0.000 0.246 211 G C 0.903 175.810 174.900 0.013 0.000 1.322 211 G CA 1.165 46.271 45.100 0.010 0.000 0.898 211 G HN 2.633 nan 8.290 nan 0.000 0.573 212 S N -2.144 113.569 115.700 0.021 0.000 3.082 212 S HA 0.631 5.101 4.470 0.000 0.000 0.253 212 S C 1.668 176.292 174.600 0.041 0.000 0.961 212 S CA 1.022 59.234 58.200 0.020 0.000 1.129 212 S CB 0.648 63.856 63.200 0.012 0.000 1.083 212 S HN 2.201 nan 8.310 nan 0.000 0.605 213 A N 2.062 124.931 122.820 0.082 0.000 1.972 213 A HA -0.042 4.278 4.320 0.000 0.000 0.219 213 A C 1.978 179.661 177.584 0.163 0.000 1.169 213 A CA 1.786 53.917 52.037 0.158 0.000 0.635 213 A CB -0.538 18.606 19.000 0.240 0.000 0.810 213 A HN 0.524 nan 8.150 nan 0.000 0.446 214 E N -0.098 120.135 120.200 0.054 0.000 2.072 214 E HA -0.101 4.249 4.350 0.000 0.000 0.190 214 E C 1.934 178.466 176.600 -0.113 0.000 0.982 214 E CA 1.373 57.663 56.400 -0.184 0.000 0.803 214 E CB -0.210 29.328 29.700 -0.270 0.000 0.755 214 E HN 0.696 nan 8.360 nan 0.000 0.453 215 E N 0.728 120.898 120.200 -0.050 0.000 2.110 215 E HA -0.171 4.179 4.350 0.000 0.000 0.193 215 E C 1.765 178.369 176.600 0.006 0.000 0.988 215 E CA 1.218 57.602 56.400 -0.026 0.000 0.804 215 E CB -0.016 29.678 29.700 -0.011 0.000 0.745 215 E HN 0.320 nan 8.360 nan 0.000 0.458 216 E N 0.098 120.314 120.200 0.026 0.000 2.152 216 E HA -0.071 4.279 4.350 0.000 0.000 0.192 216 E C 2.017 178.671 176.600 0.090 0.000 0.983 216 E CA 0.731 57.165 56.400 0.056 0.000 0.818 216 E CB -0.065 29.666 29.700 0.052 0.000 0.758 216 E HN 0.262 nan 8.360 nan 0.000 0.467 217 A N 1.631 124.490 122.820 0.064 0.000 1.930 217 A HA -0.087 4.233 4.320 0.000 0.000 0.217 217 A C 2.379 180.027 177.584 0.106 0.000 1.175 217 A CA 1.502 53.594 52.037 0.092 0.000 0.627 217 A CB -0.588 18.403 19.000 -0.016 0.000 0.815 217 A HN 0.283 nan 8.150 nan 0.000 0.443 218 A N 0.196 123.029 122.820 0.021 0.000 1.851 218 A HA 0.070 4.391 4.320 0.000 0.000 0.216 218 A C 2.563 180.178 177.584 0.051 0.000 1.195 218 A CA 2.521 54.566 52.037 0.013 0.000 0.622 218 A CB -1.303 17.687 19.000 -0.017 0.000 0.831 218 A HN 1.181 nan 8.150 nan 0.000 0.444 219 A N -1.791 121.066 122.820 0.063 0.000 1.948 219 A HA -0.181 4.139 4.320 0.000 0.000 0.220 219 A C 2.171 179.815 177.584 0.100 0.000 1.177 219 A CA 1.950 54.025 52.037 0.063 0.000 0.636 219 A CB -0.847 18.194 19.000 0.068 0.000 0.815 219 A HN 0.813 nan 8.150 nan 0.000 0.449 220 Y N 0.212 120.540 120.300 0.047 0.000 2.163 220 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 220 Y C 2.033 177.988 175.900 0.092 0.000 1.136 220 Y CA 1.670 59.832 58.100 0.103 0.000 1.147 220 Y CB -0.293 38.228 38.460 0.100 0.000 0.987 220 Y HN 0.260 nan 8.280 nan 0.000 0.509 221 I N 0.573 121.209 120.570 0.110 0.000 2.151 221 I HA -0.384 3.786 4.170 0.000 0.000 0.243 221 I C 2.639 178.700 176.117 -0.093 0.000 1.080 221 I CA 1.966 63.272 61.300 0.009 0.000 1.339 221 I CB -0.507 37.531 38.000 0.063 0.000 1.039 221 I HN 0.196 nan 8.210 nan 0.000 0.409 222 K N 0.894 121.251 120.400 -0.071 0.000 2.044 222 K HA -0.304 4.017 4.320 0.000 0.000 0.210 222 K C 2.054 178.555 176.600 -0.165 0.000 1.049 222 K CA 2.376 58.609 56.287 -0.091 0.000 0.927 222 K CB -0.097 32.365 32.500 -0.063 0.000 0.713 222 K HN 0.407 nan 8.250 nan 0.000 0.443 223 E N -1.446 118.602 120.200 -0.254 0.000 2.250 223 E HA -0.105 4.245 4.350 0.000 0.000 0.192 223 E C 1.131 177.329 176.600 -0.670 0.000 0.986 223 E CA 0.659 56.794 56.400 -0.442 0.000 0.849 223 E CB 0.288 29.687 29.700 -0.502 0.000 0.797 223 E HN 0.420 nan 8.360 nan 0.000 0.482 224 H N -0.928 117.889 119.070 -0.423 0.000 3.058 224 H HA 0.276 4.832 4.556 0.000 0.000 0.266 224 H C -0.594 174.555 175.328 -0.298 0.000 1.135 224 H CA 0.018 55.801 56.048 -0.442 0.000 1.174 224 H CB 1.379 30.673 29.762 -0.779 0.000 1.581 224 H HN -0.037 nan 8.280 nan 0.000 0.553 225 V N 2.717 122.549 119.914 -0.136 0.000 2.384 225 V HA 0.107 4.227 4.120 0.000 0.000 0.287 225 V C 1.364 177.446 176.094 -0.019 0.000 1.020 225 V CA 0.036 62.326 62.300 -0.016 0.000 0.850 225 V CB 1.758 33.610 31.823 0.049 0.000 0.987 225 V HN 0.407 nan 8.190 nan 0.000 0.436 226 T N 1.241 115.796 114.554 0.001 0.000 3.037 226 T HA 0.204 4.554 4.350 0.000 0.000 0.252 226 T C 0.703 175.401 174.700 -0.004 0.000 1.073 226 T CA -0.015 62.080 62.100 -0.009 0.000 1.091 226 T CB 0.105 68.970 68.868 -0.005 0.000 0.935 226 T HN 0.487 nan 8.240 nan 0.000 0.488 227 K N 2.985 123.391 120.400 0.010 0.000 2.276 227 K HA 0.296 4.616 4.320 0.000 0.000 0.259 227 K C -2.480 174.111 176.600 -0.015 0.000 1.001 227 K CA -1.745 54.540 56.287 -0.003 0.000 0.927 227 K CB 0.053 32.556 32.500 0.007 0.000 0.969 227 K HN 0.240 nan 8.250 nan 0.000 0.490 228 P HA 0.061 nan 4.420 nan 0.000 0.275 228 P C -0.815 176.457 177.300 -0.045 0.000 1.227 228 P CA -0.194 62.880 63.100 -0.044 0.000 0.781 228 P CB 0.805 32.465 31.700 -0.065 0.000 0.906 229 V N 3.866 123.762 119.914 -0.029 0.000 2.588 229 V HA 0.264 4.384 4.120 0.000 0.000 0.304 229 V C 0.226 176.309 176.094 -0.019 0.000 1.042 229 V CA -0.794 61.493 62.300 -0.022 0.000 0.877 229 V CB 2.296 34.121 31.823 0.002 0.000 0.996 229 V HN 0.280 nan 8.190 nan 0.000 0.425 230 V N 3.648 123.550 119.914 -0.020 0.000 2.398 230 V HA 0.799 4.919 4.120 0.000 0.000 0.286 230 V C 0.651 176.763 176.094 0.029 0.000 1.026 230 V CA -0.099 62.203 62.300 0.004 0.000 0.868 230 V CB 1.731 33.549 31.823 -0.009 0.000 0.982 230 V HN 0.993 nan 8.190 nan 0.000 0.443 231 G N 3.278 112.112 108.800 0.056 0.000 2.420 231 G HA2 0.620 4.580 3.960 0.000 0.000 0.331 231 G HA3 0.620 4.580 3.960 0.000 0.000 0.331 231 G C -1.971 173.022 174.900 0.155 0.000 1.168 231 G CA -0.454 44.671 45.100 0.042 0.000 0.936 231 G HN 0.565 nan 8.290 nan 0.000 0.479 232 Y N 2.079 122.347 120.300 -0.054 0.000 2.396 232 Y HA 0.586 5.136 4.550 0.000 0.000 0.332 232 Y C -1.313 174.443 175.900 -0.240 0.000 1.034 232 Y CA -1.648 56.434 58.100 -0.030 0.000 1.057 232 Y CB 1.581 40.070 38.460 0.047 0.000 1.220 232 Y HN 0.366 nan 8.280 nan 0.000 0.440 233 I N 5.844 125.508 120.570 -1.510 0.000 2.418 233 I HA 0.582 4.752 4.170 0.000 0.000 0.287 233 I C 0.018 175.473 176.117 -1.103 0.000 1.008 233 I CA -0.792 59.771 61.300 -1.229 0.000 1.104 233 I CB 0.986 38.158 38.000 -1.380 0.000 1.264 233 I HN 0.806 nan 8.210 nan 0.000 0.438 234 A N 3.836 126.286 122.820 -0.616 0.000 2.302 234 A HA 0.733 5.053 4.320 0.000 0.000 0.285 234 A C 0.914 178.430 177.584 -0.112 0.000 1.105 234 A CA 0.382 52.284 52.037 -0.224 0.000 0.816 234 A CB 0.812 19.821 19.000 0.015 0.000 1.067 234 A HN 1.343 nan 8.150 nan 0.000 0.489 235 G N 0.140 108.933 108.800 -0.012 0.000 2.154 235 G HA2 -0.144 3.816 3.960 0.000 0.000 0.186 235 G HA3 -0.144 3.816 3.960 0.000 0.000 0.186 235 G C 0.660 175.575 174.900 0.026 0.000 1.000 235 G CA 0.243 45.343 45.100 0.001 0.000 0.664 235 G HN 1.080 nan 8.290 nan 0.000 0.513 236 V N 1.311 121.266 119.914 0.069 0.000 2.392 236 V HA -0.158 3.962 4.120 0.000 0.000 0.249 236 V C 2.790 178.918 176.094 0.056 0.000 1.059 236 V CA 3.110 65.465 62.300 0.092 0.000 1.051 236 V CB -0.540 31.364 31.823 0.135 0.000 0.658 236 V HN 0.995 nan 8.190 nan 0.000 0.455 237 T N -2.142 112.443 114.554 0.051 0.000 3.206 237 T HA 0.514 4.864 4.350 0.000 0.000 0.253 237 T C 0.423 175.138 174.700 0.024 0.000 1.042 237 T CA 0.411 62.533 62.100 0.035 0.000 0.931 237 T CB -0.063 68.827 68.868 0.036 0.000 1.029 237 T HN 0.406 nan 8.240 nan 0.000 0.564 238 A N 3.319 126.151 122.820 0.020 0.000 2.354 238 A HA 0.650 4.970 4.320 0.000 0.000 0.269 238 A C -1.763 175.826 177.584 0.009 0.000 1.109 238 A CA -1.572 50.471 52.037 0.011 0.000 0.800 238 A CB 0.159 19.162 19.000 0.005 0.000 1.045 238 A HN 0.392 nan 8.150 nan 0.000 0.489 239 P HA 0.243 nan 4.420 nan 0.000 0.273 239 P C -0.694 176.609 177.300 0.005 0.000 1.250 239 P CA -0.227 62.877 63.100 0.006 0.000 0.793 239 P CB 0.622 32.325 31.700 0.004 0.000 1.011 240 K N -0.580 119.823 120.400 0.005 0.000 2.087 240 K HA 0.447 4.768 4.320 0.000 0.000 0.255 240 K C 0.898 177.500 176.600 0.003 0.000 0.988 240 K CA 0.075 56.365 56.287 0.004 0.000 0.915 240 K CB 0.156 32.658 32.500 0.004 0.000 1.043 240 K HN 0.772 nan 8.250 nan 0.000 0.457 241 G N 1.484 110.285 108.800 0.002 0.000 2.258 241 G HA2 -0.250 3.710 3.960 0.000 0.000 0.274 241 G HA3 -0.250 3.710 3.960 0.000 0.000 0.274 241 G C -0.277 174.624 174.900 0.001 0.000 1.021 241 G CA 0.316 45.417 45.100 0.002 0.000 0.798 241 G HN 0.276 nan 8.290 nan 0.000 0.507 242 K N -0.320 120.081 120.400 0.002 0.000 2.471 242 K HA 0.393 4.714 4.320 0.000 0.000 0.252 242 K C 0.150 176.751 176.600 0.001 0.000 0.938 242 K CA -1.014 55.274 56.287 0.001 0.000 0.796 242 K CB 1.456 33.956 32.500 0.000 0.000 1.161 242 K HN 0.350 nan 8.250 nan 0.000 0.425 243 R N 3.942 124.443 120.500 0.002 0.000 2.401 243 R HA 0.159 4.499 4.340 0.000 0.000 0.299 243 R C -0.205 176.093 176.300 -0.003 0.000 1.064 243 R CA -0.060 56.043 56.100 0.004 0.000 1.000 243 R CB 0.426 30.730 30.300 0.007 0.000 0.973 243 R HN 0.349 nan 8.270 nan 0.000 0.438 244 M N 5.458 125.052 119.600 -0.009 0.000 3.028 244 M HA 0.179 4.659 4.480 0.000 0.000 0.296 244 M C 0.976 177.235 176.300 -0.069 0.000 1.314 244 M CA 0.064 55.344 55.300 -0.034 0.000 1.383 244 M CB -0.026 32.551 32.600 -0.037 0.000 1.128 244 M HN 1.044 nan 8.290 nan 0.000 0.544 245 G N 1.622 110.392 108.800 -0.050 0.000 4.766 245 G HA2 -0.270 3.690 3.960 0.000 0.000 0.314 245 G HA3 -0.270 3.690 3.960 0.000 0.000 0.314 245 G C 0.160 175.066 174.900 0.009 0.000 1.427 245 G CA 0.040 45.101 45.100 -0.065 0.000 1.024 245 G HN 0.707 nan 8.290 nan 0.000 0.754 246 H N 1.844 120.906 119.070 -0.013 0.000 3.001 246 H HA 0.354 4.910 4.556 0.000 0.000 0.334 246 H C 1.791 177.107 175.328 -0.020 0.000 1.034 246 H CA 0.097 56.133 56.048 -0.020 0.000 1.420 246 H CB 1.130 30.877 29.762 -0.024 0.000 1.405 246 H HN 0.736 nan 8.280 nan 0.000 0.593 247 A N 3.667 126.549 122.820 0.102 0.000 1.986 247 A HA -0.191 4.129 4.320 0.000 0.000 0.220 247 A C 2.451 180.055 177.584 0.033 0.000 1.171 247 A CA 1.795 53.856 52.037 0.039 0.000 0.640 247 A CB -0.785 18.217 19.000 0.003 0.000 0.811 247 A HN 0.882 nan 8.150 nan 0.000 0.451 248 G N -1.458 107.364 108.800 0.036 0.000 2.985 248 G HA2 0.343 4.303 3.960 0.000 0.000 0.209 248 G HA3 0.343 4.303 3.960 0.000 0.000 0.209 248 G C 0.671 175.601 174.900 0.049 0.000 1.165 248 G CA 0.598 45.709 45.100 0.019 0.000 0.776 248 G HN 0.840 nan 8.290 nan 0.000 0.541 249 A N 0.753 123.627 122.820 0.091 0.000 3.056 249 A HA 0.662 4.982 4.320 0.000 0.000 0.274 249 A C -0.402 177.200 177.584 0.030 0.000 1.661 249 A CA -0.311 51.767 52.037 0.068 0.000 1.363 249 A CB -0.525 18.514 19.000 0.065 0.000 1.139 249 A HN 0.438 nan 8.150 nan 0.000 0.598 250 I N 0.842 121.425 120.570 0.021 0.000 2.644 250 I HA 0.432 4.603 4.170 0.000 0.000 0.291 250 I C -1.377 174.744 176.117 0.006 0.000 1.180 250 I CA -1.048 60.258 61.300 0.011 0.000 1.040 250 I CB 1.700 39.706 38.000 0.009 0.000 1.255 250 I HN 0.279 nan 8.210 nan 0.000 0.422 251 I N 7.728 128.300 120.570 0.004 0.000 2.294 251 I HA 0.370 4.540 4.170 0.000 0.000 0.295 251 I C 0.557 176.675 176.117 0.002 0.000 1.098 251 I CA -0.036 61.266 61.300 0.002 0.000 1.277 251 I CB 0.984 38.985 38.000 0.002 0.000 1.434 251 I HN 0.619 nan 8.210 nan 0.000 0.498 252 A N 4.768 127.588 122.820 0.001 0.000 2.301 252 A HA 0.601 4.921 4.320 0.000 0.000 0.298 252 A C 1.099 178.683 177.584 0.000 0.000 1.185 252 A CA 0.080 52.117 52.037 0.000 0.000 0.830 252 A CB 0.553 19.552 19.000 -0.001 0.000 1.112 252 A HN 1.054 nan 8.150 nan 0.000 0.508 253 G N 1.315 110.115 108.800 0.000 0.000 2.305 253 G HA2 0.130 4.090 3.960 0.000 0.000 0.287 253 G HA3 0.130 4.090 3.960 0.000 0.000 0.287 253 G C 1.551 176.452 174.900 0.001 0.000 1.036 253 G CA 1.114 46.215 45.100 0.001 0.000 0.887 253 G HN 2.734 nan 8.290 nan 0.000 0.505 254 G N -1.749 107.052 108.800 0.002 0.000 2.200 254 G HA2 -0.313 3.647 3.960 0.000 0.000 0.268 254 G HA3 -0.313 3.647 3.960 0.000 0.000 0.268 254 G C 0.506 175.408 174.900 0.003 0.000 0.986 254 G CA 1.652 46.754 45.100 0.003 0.000 0.677 254 G HN 1.048 nan 8.290 nan 0.000 0.532 255 K N -0.498 119.903 120.400 0.002 0.000 2.123 255 K HA 0.645 4.965 4.320 0.000 0.000 0.259 255 K C 0.902 177.502 176.600 -0.000 0.000 0.960 255 K CA 0.250 56.538 56.287 0.001 0.000 0.872 255 K CB 1.471 33.972 32.500 0.001 0.000 1.079 255 K HN 1.277 nan 8.250 nan 0.000 0.440 256 G N 1.035 109.833 108.800 -0.003 0.000 2.203 256 G HA2 -0.250 3.710 3.960 0.000 0.000 0.231 256 G HA3 -0.250 3.710 3.960 0.000 0.000 0.231 256 G C 0.134 175.026 174.900 -0.013 0.000 1.058 256 G CA 0.182 45.277 45.100 -0.008 0.000 0.781 256 G HN 0.751 nan 8.290 nan 0.000 0.496 257 T N -2.850 111.699 114.554 -0.007 0.000 2.828 257 T HA 0.721 5.071 4.350 0.000 0.000 0.290 257 T C 1.828 176.518 174.700 -0.017 0.000 1.019 257 T CA 0.439 62.537 62.100 -0.003 0.000 1.031 257 T CB 1.744 70.620 68.868 0.013 0.000 1.001 257 T HN 1.449 nan 8.240 nan 0.000 0.531 258 A N 1.114 123.926 122.820 -0.012 0.000 1.908 258 A HA -0.098 4.222 4.320 0.000 0.000 0.218 258 A C 2.067 179.698 177.584 0.079 0.000 1.181 258 A CA 1.684 53.695 52.037 -0.042 0.000 0.627 258 A CB -1.008 17.994 19.000 0.005 0.000 0.818 258 A HN 0.921 nan 8.150 nan 0.000 0.445 259 D N -0.241 120.246 120.400 0.145 0.000 2.144 259 D HA -0.138 4.502 4.640 0.000 0.000 0.199 259 D C 1.882 178.259 176.300 0.128 0.000 0.984 259 D CA 1.490 55.603 54.000 0.187 0.000 0.834 259 D CB -0.375 40.484 40.800 0.098 0.000 0.955 259 D HN 0.677 nan 8.370 nan 0.000 0.465 260 E N 0.562 120.796 120.200 0.056 0.000 2.150 260 E HA -0.127 4.223 4.350 0.000 0.000 0.193 260 E C 1.995 178.601 176.600 0.009 0.000 0.985 260 E CA 0.742 57.159 56.400 0.028 0.000 0.814 260 E CB 0.092 29.797 29.700 0.009 0.000 0.752 260 E HN 0.251 nan 8.360 nan 0.000 0.466 261 K N 0.020 120.399 120.400 -0.034 0.000 2.062 261 K HA -0.061 4.259 4.320 0.000 0.000 0.205 261 K C 1.844 178.387 176.600 -0.094 0.000 1.051 261 K CA 0.856 57.073 56.287 -0.116 0.000 0.941 261 K CB -0.112 32.249 32.500 -0.231 0.000 0.719 261 K HN -0.003 nan 8.250 nan 0.000 0.440 262 F N 1.466 121.369 119.950 -0.078 0.000 2.069 262 F HA -0.230 4.297 4.527 0.000 0.000 0.298 262 F C 2.521 178.292 175.800 -0.048 0.000 1.113 262 F CA 1.488 59.446 58.000 -0.069 0.000 1.214 262 F CB -0.860 38.105 39.000 -0.059 0.000 0.978 262 F HN 0.029 nan 8.300 nan 0.000 0.474 263 A N -0.016 122.911 122.820 0.178 0.000 1.892 263 A HA -0.202 4.118 4.320 0.000 0.000 0.218 263 A C 2.414 180.027 177.584 0.048 0.000 1.188 263 A CA 2.351 54.438 52.037 0.084 0.000 0.631 263 A CB -1.485 17.549 19.000 0.056 0.000 0.822 263 A HN 0.355 nan 8.150 nan 0.000 0.447 264 A N -0.769 122.067 122.820 0.027 0.000 1.933 264 A HA 0.001 4.321 4.320 0.000 0.000 0.218 264 A C 2.199 179.782 177.584 -0.001 0.000 1.175 264 A CA 1.500 53.540 52.037 0.004 0.000 0.628 264 A CB -0.523 18.470 19.000 -0.012 0.000 0.814 264 A HN 0.485 nan 8.150 nan 0.000 0.444 265 L N -1.041 120.179 121.223 -0.005 0.000 2.044 265 L HA -0.173 4.167 4.340 0.000 0.000 0.205 265 L C 2.601 179.482 176.870 0.018 0.000 1.075 265 L CA 1.565 56.398 54.840 -0.011 0.000 0.747 265 L CB -0.530 41.510 42.059 -0.032 0.000 0.903 265 L HN 0.429 nan 8.230 nan 0.000 0.435 266 E N 0.192 120.421 120.200 0.048 0.000 2.058 266 E HA -0.251 4.099 4.350 0.000 0.000 0.194 266 E C 2.189 178.800 176.600 0.018 0.000 0.997 266 E CA 1.358 57.782 56.400 0.041 0.000 0.801 266 E CB -0.240 29.489 29.700 0.049 0.000 0.746 266 E HN 0.486 nan 8.360 nan 0.000 0.450 267 A N 0.654 123.482 122.820 0.015 0.000 2.125 267 A HA -0.013 4.307 4.320 0.000 0.000 0.219 267 A C 2.081 179.663 177.584 -0.003 0.000 1.156 267 A CA 1.413 53.453 52.037 0.004 0.000 0.671 267 A CB -0.277 18.726 19.000 0.005 0.000 0.794 267 A HN 0.266 nan 8.150 nan 0.000 0.459 268 A N -2.194 120.625 122.820 -0.003 0.000 2.308 268 A HA 0.462 4.782 4.320 0.000 0.000 0.217 268 A C 1.591 179.167 177.584 -0.014 0.000 1.216 268 A CA 1.004 53.035 52.037 -0.011 0.000 0.864 268 A CB -0.533 18.462 19.000 -0.009 0.000 0.902 268 A HN 1.758 nan 8.150 nan 0.000 0.499 269 G N -1.273 107.523 108.800 -0.007 0.000 2.157 269 G HA2 -0.182 3.778 3.960 0.000 0.000 0.239 269 G HA3 -0.182 3.778 3.960 0.000 0.000 0.239 269 G C 0.150 175.048 174.900 -0.004 0.000 0.982 269 G CA 0.043 45.138 45.100 -0.008 0.000 0.650 269 G HN 0.717 nan 8.290 nan 0.000 0.527 270 V N 1.486 121.401 119.914 0.002 0.000 2.614 270 V HA 0.378 4.498 4.120 0.000 0.000 0.291 270 V C 0.977 177.083 176.094 0.020 0.000 1.049 270 V CA -0.555 61.748 62.300 0.005 0.000 1.038 270 V CB 1.690 33.512 31.823 -0.001 0.000 0.980 270 V HN 0.204 nan 8.190 nan 0.000 0.481 271 K N 4.450 124.860 120.400 0.017 0.000 2.278 271 K HA 0.168 4.488 4.320 0.000 0.000 0.289 271 K C 0.259 176.896 176.600 0.061 0.000 1.080 271 K CA 0.046 56.349 56.287 0.027 0.000 0.934 271 K CB 0.364 32.870 32.500 0.009 0.000 1.093 271 K HN 0.978 nan 8.250 nan 0.000 0.459 272 T N -0.463 114.148 114.554 0.095 0.000 2.922 272 T HA 0.440 4.790 4.350 0.000 0.000 0.285 272 T C -0.118 174.682 174.700 0.166 0.000 1.005 272 T CA -0.809 61.404 62.100 0.189 0.000 1.061 272 T CB 1.777 70.842 68.868 0.328 0.000 1.007 272 T HN 0.120 nan 8.240 nan 0.000 0.502 273 V N 3.323 123.402 119.914 0.275 0.000 2.531 273 V HA 0.430 4.550 4.120 0.000 0.000 0.301 273 V C 0.848 177.127 176.094 0.308 0.000 1.034 273 V CA -0.919 61.501 62.300 0.201 0.000 0.865 273 V CB 1.792 33.707 31.823 0.153 0.000 0.995 273 V HN 0.891 nan 8.190 nan 0.000 0.424 274 R N 2.238 122.782 120.500 0.075 0.000 2.153 274 R HA 0.107 4.447 4.340 0.000 0.000 0.218 274 R C 0.916 177.354 176.300 0.230 0.000 1.072 274 R CA 0.575 56.690 56.100 0.024 0.000 0.990 274 R CB 0.158 30.365 30.300 -0.155 0.000 0.889 274 R HN 0.572 nan 8.270 nan 0.000 0.452 275 S N 0.857 116.620 115.700 0.105 0.000 2.437 275 S HA 0.188 4.658 4.470 0.000 0.000 0.305 275 S C 1.186 175.660 174.600 -0.210 0.000 1.109 275 S CA -0.712 57.491 58.200 0.004 0.000 1.099 275 S CB 1.149 64.341 63.200 -0.013 0.000 1.004 275 S HN 0.193 nan 8.310 nan 0.000 0.475 276 L N 4.449 125.359 121.223 -0.522 0.000 2.353 276 L HA 0.274 4.614 4.340 0.000 0.000 0.220 276 L C 2.036 178.699 176.870 -0.344 0.000 1.133 276 L CA 1.900 56.239 54.840 -0.835 0.000 0.798 276 L CB -0.799 40.726 42.059 -0.890 0.000 0.922 276 L HN 0.658 nan 8.230 nan 0.000 0.445 277 A N -0.472 122.235 122.820 -0.188 0.000 2.168 277 A HA -0.049 4.271 4.320 0.000 0.000 0.215 277 A C 1.342 178.889 177.584 -0.062 0.000 1.152 277 A CA 1.136 53.118 52.037 -0.091 0.000 0.716 277 A CB -0.483 18.492 19.000 -0.042 0.000 0.794 277 A HN 0.561 nan 8.150 nan 0.000 0.465 278 D N -0.538 119.818 120.400 -0.073 0.000 2.427 278 D HA 0.213 4.853 4.640 0.000 0.000 0.224 278 D C 1.249 177.509 176.300 -0.067 0.000 1.157 278 D CA -0.089 53.888 54.000 -0.039 0.000 0.828 278 D CB 0.132 40.929 40.800 -0.006 0.000 0.974 278 D HN 0.463 nan 8.370 nan 0.000 0.498 279 I N 0.974 121.483 120.570 -0.102 0.000 2.202 279 I HA -0.158 4.012 4.170 0.000 0.000 0.242 279 I C 2.598 178.619 176.117 -0.160 0.000 1.091 279 I CA 1.266 62.512 61.300 -0.090 0.000 1.368 279 I CB -0.245 37.711 38.000 -0.074 0.000 1.058 279 I HN 0.072 nan 8.210 nan 0.000 0.410 280 G N 0.336 108.942 108.800 -0.324 0.000 2.446 280 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 280 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 280 G C 1.563 176.069 174.900 -0.656 0.000 1.168 280 G CA 0.606 45.244 45.100 -0.769 0.000 0.771 280 G HN 0.244 nan 8.290 nan 0.000 0.551 281 E N 0.851 120.855 120.200 -0.327 0.000 2.049 281 E HA -0.144 4.206 4.350 0.000 0.000 0.198 281 E C 2.968 179.600 176.600 0.053 0.000 1.007 281 E CA 1.244 57.685 56.400 0.069 0.000 0.809 281 E CB -0.729 29.040 29.700 0.117 0.000 0.749 281 E HN 0.339 nan 8.360 nan 0.000 0.450 282 A N 0.619 123.437 122.820 -0.003 0.000 1.972 282 A HA -0.133 4.187 4.320 0.000 0.000 0.219 282 A C 2.409 179.979 177.584 -0.025 0.000 1.169 282 A CA 1.051 53.089 52.037 0.001 0.000 0.635 282 A CB -0.559 18.442 19.000 0.002 0.000 0.810 282 A HN 0.197 nan 8.150 nan 0.000 0.446 283 L N -0.905 120.286 121.223 -0.055 0.000 2.044 283 L HA -0.147 4.193 4.340 0.000 0.000 0.205 283 L C 2.581 179.353 176.870 -0.163 0.000 1.075 283 L CA 1.707 56.446 54.840 -0.168 0.000 0.747 283 L CB -0.385 41.524 42.059 -0.250 0.000 0.903 283 L HN 0.407 nan 8.230 nan 0.000 0.435 284 K N -0.314 120.176 120.400 0.150 0.000 2.020 284 K HA -0.227 4.093 4.320 0.000 0.000 0.212 284 K C 2.036 178.711 176.600 0.125 0.000 1.050 284 K CA 2.181 58.679 56.287 0.353 0.000 0.929 284 K CB -0.167 32.640 32.500 0.512 0.000 0.714 284 K HN 0.220 nan 8.250 nan 0.000 0.443 285 T N 0.870 115.475 114.554 0.084 0.000 2.570 285 T HA -0.173 4.177 4.350 0.000 0.000 0.266 285 T C 1.700 176.401 174.700 0.001 0.000 1.071 285 T CA 2.196 64.321 62.100 0.043 0.000 1.172 285 T CB -0.338 68.549 68.868 0.031 0.000 0.864 285 T HN 0.331 nan 8.240 nan 0.000 0.421 286 V N -0.922 118.970 119.914 -0.037 0.000 3.510 286 V HA 0.242 4.362 4.120 0.000 0.000 0.270 286 V C 0.811 176.850 176.094 -0.091 0.000 1.201 286 V CA 0.345 62.610 62.300 -0.058 0.000 1.166 286 V CB -0.902 30.881 31.823 -0.068 0.000 0.825 286 V HN 0.109 nan 8.190 nan 0.000 0.484 287 L N 0.000 121.151 121.223 -0.120 0.000 2.949 287 L HA 0.000 4.340 4.340 0.000 0.000 0.249 287 L CA 0.000 54.753 54.840 -0.145 0.000 0.813 287 L CB 0.000 41.849 42.059 -0.350 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502