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 1mg0_1_D DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 T N 0.842 115.377 114.554 -0.031 0.000 3.040 2 T HA 0.688 5.037 4.350 -0.001 0.000 0.250 2 T C 0.834 175.497 174.700 -0.060 0.000 1.058 2 T CA 0.580 62.643 62.100 -0.063 0.000 0.988 2 T CB 0.233 69.032 68.868 -0.115 0.000 0.993 2 T HN 0.902 nan 8.240 nan 0.000 0.519 3 A N 0.944 123.741 122.820 -0.038 0.000 2.531 3 A HA 0.503 4.822 4.320 -0.001 0.000 0.236 3 A C 1.809 179.371 177.584 -0.037 0.000 1.062 3 A CA 0.353 52.369 52.037 -0.034 0.000 0.760 3 A CB -1.073 17.914 19.000 -0.022 0.000 0.995 3 A HN 1.436 nan 8.150 nan 0.000 0.501 4 G N 1.141 109.918 108.800 -0.039 0.000 2.189 4 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.267 4 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.267 4 G C 0.250 175.127 174.900 -0.039 0.000 0.975 4 G CA 1.186 46.264 45.100 -0.036 0.000 0.644 4 G HN 0.902 nan 8.290 nan 0.000 0.537 5 K N -0.483 119.887 120.400 -0.049 0.000 2.395 5 K HA 0.632 4.951 4.320 -0.001 0.000 0.247 5 K C 0.193 176.754 176.600 -0.065 0.000 0.973 5 K CA -1.056 55.202 56.287 -0.050 0.000 0.828 5 K CB 2.772 35.244 32.500 -0.047 0.000 1.272 5 K HN 0.005 nan 8.250 nan 0.000 0.439 6 V N 2.948 122.831 119.914 -0.053 0.000 2.673 6 V HA 0.053 4.172 4.120 -0.001 0.000 0.303 6 V C 0.246 176.292 176.094 -0.080 0.000 1.046 6 V CA 0.283 62.551 62.300 -0.054 0.000 1.126 6 V CB 0.113 31.921 31.823 -0.026 0.000 0.934 6 V HN 0.523 nan 8.190 nan 0.000 0.487 7 I N 5.289 125.792 120.570 -0.112 0.000 2.354 7 I HA 0.382 4.552 4.170 -0.001 0.000 0.292 7 I C 0.163 176.238 176.117 -0.069 0.000 0.989 7 I CA -0.565 60.636 61.300 -0.166 0.000 1.188 7 I CB 1.367 39.123 38.000 -0.407 0.000 1.342 7 I HN 0.521 nan 8.210 nan 0.000 0.457 8 K N 5.978 126.358 120.400 -0.032 0.000 2.227 8 K HA 0.579 4.899 4.320 -0.001 0.000 0.280 8 K C -0.687 175.950 176.600 0.061 0.000 1.041 8 K CA -0.422 55.884 56.287 0.031 0.000 0.905 8 K CB 1.272 33.794 32.500 0.036 0.000 1.068 8 K HN 0.803 nan 8.250 nan 0.000 0.470 9 C N 0.106 119.478 119.300 0.120 0.000 3.314 9 C HA 0.513 4.973 4.460 -0.001 0.000 0.344 9 C C -1.465 173.646 174.990 0.202 0.000 1.461 9 C CA -1.366 57.763 59.018 0.185 0.000 1.249 9 C CB 1.211 29.127 27.740 0.293 0.000 1.632 9 C HN 0.553 nan 8.230 nan 0.000 0.452 10 K N 1.186 121.735 120.400 0.247 0.000 2.174 10 K HA 0.771 5.091 4.320 -0.001 0.000 0.275 10 K C -0.036 176.787 176.600 0.372 0.000 1.015 10 K CA 0.331 56.791 56.287 0.290 0.000 0.933 10 K CB 1.599 34.301 32.500 0.336 0.000 1.025 10 K HN 1.198 nan 8.250 nan 0.000 0.463 11 A N 0.811 123.833 122.820 0.337 0.000 2.594 11 A HA 0.715 5.035 4.320 -0.001 0.000 0.291 11 A C -1.462 176.296 177.584 0.291 0.000 1.105 11 A CA -0.742 51.515 52.037 0.366 0.000 0.694 11 A CB 1.674 20.734 19.000 0.100 0.000 1.291 11 A HN 0.591 nan 8.150 nan 0.000 0.410 12 A N 0.877 123.894 122.820 0.328 0.000 2.341 12 A HA 0.587 4.906 4.320 -0.001 0.000 0.326 12 A C -0.490 177.175 177.584 0.135 0.000 1.402 12 A CA -0.317 51.792 52.037 0.120 0.000 0.957 12 A CB -0.241 18.700 19.000 -0.099 0.000 1.151 12 A HN 1.116 nan 8.150 nan 0.000 0.533 13 V N 3.523 123.452 119.914 0.024 0.000 2.465 13 V HA 0.246 4.365 4.120 -0.001 0.000 0.279 13 V C -0.086 175.885 176.094 -0.206 0.000 1.045 13 V CA -0.403 61.760 62.300 -0.228 0.000 0.938 13 V CB 1.301 32.785 31.823 -0.564 0.000 0.986 13 V HN 0.758 nan 8.190 nan 0.000 0.467 14 L N 4.962 126.042 121.223 -0.238 0.000 2.264 14 L HA 0.400 4.740 4.340 -0.001 0.000 0.287 14 L C 0.067 176.768 176.870 -0.281 0.000 1.039 14 L CA 0.317 54.993 54.840 -0.272 0.000 0.829 14 L CB 0.691 42.571 42.059 -0.298 0.000 1.211 14 L HN 0.728 nan 8.230 nan 0.000 0.427 15 W N 2.379 123.631 121.300 -0.081 0.000 2.494 15 W HA 0.157 4.817 4.660 -0.001 0.000 0.286 15 W C 0.491 176.978 176.519 -0.052 0.000 1.218 15 W CA -0.004 57.315 57.345 -0.044 0.000 1.313 15 W CB 0.418 29.855 29.460 -0.038 0.000 1.105 15 W HN 0.404 nan 8.180 nan 0.000 0.561 16 E N -0.584 119.688 120.200 0.120 0.000 2.383 16 E HA 0.170 4.520 4.350 -0.001 0.000 0.275 16 E C -0.951 175.619 176.600 -0.051 0.000 0.918 16 E CA -0.863 55.561 56.400 0.041 0.000 0.764 16 E CB 1.980 31.704 29.700 0.040 0.000 1.252 16 E HN -0.136 nan 8.360 nan 0.000 0.449 17 E N 1.318 121.487 120.200 -0.051 0.000 2.415 17 E HA -0.021 4.329 4.350 -0.001 0.000 0.262 17 E C -0.491 176.056 176.600 -0.089 0.000 1.038 17 E CA 0.427 56.778 56.400 -0.081 0.000 0.921 17 E CB 0.331 30.001 29.700 -0.049 0.000 0.950 17 E HN 0.419 nan 8.360 nan 0.000 0.438 18 K N 0.196 120.526 120.400 -0.116 0.000 3.281 18 K HA -0.170 4.149 4.320 -0.001 0.000 0.295 18 K C -0.567 175.965 176.600 -0.112 0.000 1.233 18 K CA 0.776 57.005 56.287 -0.097 0.000 0.866 18 K CB -0.565 31.903 32.500 -0.053 0.000 1.265 18 K HN 0.262 nan 8.250 nan 0.000 0.482 19 K N -0.030 120.270 120.400 -0.166 0.000 2.340 19 K HA 0.476 4.796 4.320 -0.001 0.000 0.244 19 K C -2.608 173.835 176.600 -0.261 0.000 0.973 19 K CA -2.308 53.886 56.287 -0.155 0.000 0.828 19 K CB 1.221 33.663 32.500 -0.098 0.000 1.226 19 K HN -0.249 nan 8.250 nan 0.000 0.437 20 P HA 0.148 nan 4.420 nan 0.000 0.269 20 P C -0.385 176.772 177.300 -0.239 0.000 1.215 20 P CA -0.129 62.852 63.100 -0.198 0.000 0.780 20 P CB 0.217 31.874 31.700 -0.072 0.000 0.898 21 F N -0.088 119.744 119.950 -0.196 0.000 2.553 21 F HA 0.164 4.691 4.527 -0.001 0.000 0.356 21 F C 1.492 177.237 175.800 -0.092 0.000 1.142 21 F CA 0.609 58.504 58.000 -0.175 0.000 1.322 21 F CB 0.253 39.086 39.000 -0.278 0.000 1.126 21 F HN 0.112 nan 8.300 nan 0.000 0.599 22 S N 4.169 119.967 115.700 0.164 0.000 2.498 22 S HA 0.466 4.935 4.470 -0.001 0.000 0.324 22 S C -0.620 174.042 174.600 0.103 0.000 1.071 22 S CA -0.902 57.389 58.200 0.152 0.000 1.113 22 S CB -0.108 63.273 63.200 0.301 0.000 0.976 22 S HN 0.409 nan 8.310 nan 0.000 0.462 23 I N 5.943 126.523 120.570 0.017 0.000 2.421 23 I HA 0.298 4.467 4.170 -0.001 0.000 0.291 23 I C 0.542 176.694 176.117 0.059 0.000 1.089 23 I CA 0.379 61.666 61.300 -0.022 0.000 1.354 23 I CB -0.421 37.490 38.000 -0.149 0.000 1.413 23 I HN 0.825 nan 8.210 nan 0.000 0.513 24 E N 4.572 124.838 120.200 0.110 0.000 2.437 24 E HA 0.348 4.697 4.350 -0.001 0.000 0.280 24 E C -1.183 175.502 176.600 0.143 0.000 1.044 24 E CA -0.988 55.490 56.400 0.130 0.000 0.826 24 E CB 1.374 31.174 29.700 0.167 0.000 1.358 24 E HN 0.439 nan 8.360 nan 0.000 0.459 25 E N 1.213 121.492 120.200 0.131 0.000 2.366 25 E HA 0.255 4.604 4.350 -0.001 0.000 0.266 25 E C -0.309 176.372 176.600 0.134 0.000 1.015 25 E CA -0.488 55.989 56.400 0.129 0.000 0.906 25 E CB 0.983 30.747 29.700 0.106 0.000 0.979 25 E HN 0.436 nan 8.360 nan 0.000 0.443 26 V N 0.990 120.984 119.914 0.135 0.000 3.046 26 V HA 0.566 4.685 4.120 -0.001 0.000 0.316 26 V C -0.708 175.471 176.094 0.142 0.000 1.104 26 V CA -0.919 61.463 62.300 0.136 0.000 1.006 26 V CB 1.914 33.806 31.823 0.115 0.000 1.058 26 V HN 0.675 nan 8.190 nan 0.000 0.440 27 E N 1.096 121.384 120.200 0.147 0.000 2.158 27 E HA 0.612 4.961 4.350 -0.001 0.000 0.271 27 E C -1.460 175.226 176.600 0.144 0.000 0.911 27 E CA -0.745 55.723 56.400 0.114 0.000 0.767 27 E CB 2.379 32.126 29.700 0.079 0.000 1.120 27 E HN 0.588 nan 8.360 nan 0.000 0.405 28 V N 2.504 122.475 119.914 0.095 0.000 2.334 28 V HA 0.371 4.490 4.120 -0.001 0.000 0.281 28 V C 0.394 176.462 176.094 -0.043 0.000 1.016 28 V CA -0.764 61.563 62.300 0.045 0.000 0.832 28 V CB 1.053 32.934 31.823 0.096 0.000 0.999 28 V HN 0.805 nan 8.190 nan 0.000 0.439 29 A N 8.470 131.246 122.820 -0.073 0.000 2.406 29 A HA 0.592 4.911 4.320 -0.001 0.000 0.243 29 A C -2.022 175.516 177.584 -0.077 0.000 1.082 29 A CA -0.932 51.066 52.037 -0.065 0.000 0.786 29 A CB -0.184 18.781 19.000 -0.059 0.000 1.029 29 A HN 0.649 nan 8.150 nan 0.000 0.495 30 P HA 0.214 nan 4.420 nan 0.000 0.272 30 P C -2.705 174.561 177.300 -0.057 0.000 1.230 30 P CA -1.240 61.824 63.100 -0.059 0.000 0.788 30 P CB -0.338 31.332 31.700 -0.050 0.000 0.949 31 P HA 0.138 nan 4.420 nan 0.000 0.271 31 P C 0.010 177.282 177.300 -0.048 0.000 1.220 31 P CA 0.230 63.301 63.100 -0.048 0.000 0.768 31 P CB 0.831 32.508 31.700 -0.038 0.000 0.848 32 K N 1.730 122.102 120.400 -0.046 0.000 2.440 32 K HA 0.470 4.789 4.320 -0.001 0.000 0.252 32 K C 0.588 177.160 176.600 -0.047 0.000 1.044 32 K CA -0.682 55.580 56.287 -0.042 0.000 0.962 32 K CB 0.227 32.707 32.500 -0.033 0.000 1.269 32 K HN 0.487 nan 8.250 nan 0.000 0.505 33 A N 1.364 124.155 122.820 -0.048 0.000 2.540 33 A HA -0.031 4.289 4.320 -0.001 0.000 0.239 33 A C -0.012 177.557 177.584 -0.026 0.000 1.061 33 A CA 0.331 52.308 52.037 -0.099 0.000 0.758 33 A CB -0.543 18.423 19.000 -0.057 0.000 0.991 33 A HN 0.881 nan 8.150 nan 0.000 0.502 34 H N -0.175 118.878 119.070 -0.028 0.000 2.899 34 H HA -0.132 4.424 4.556 -0.001 0.000 0.282 34 H C -0.073 175.234 175.328 -0.035 0.000 1.198 34 H CA 1.588 57.618 56.048 -0.030 0.000 1.140 34 H CB -1.528 28.216 29.762 -0.031 0.000 1.317 34 H HN 0.897 nan 8.280 nan 0.000 0.375 35 E N -0.156 120.056 120.200 0.020 0.000 2.299 35 E HA 0.703 5.053 4.350 -0.001 0.000 0.265 35 E C -0.322 176.272 176.600 -0.011 0.000 0.911 35 E CA -1.051 55.348 56.400 -0.001 0.000 0.789 35 E CB 3.029 32.715 29.700 -0.023 0.000 1.246 35 E HN -0.026 nan 8.360 nan 0.000 0.427 36 V N 1.617 121.527 119.914 -0.008 0.000 2.623 36 V HA 0.370 4.490 4.120 -0.001 0.000 0.304 36 V C -0.632 175.464 176.094 0.003 0.000 1.054 36 V CA -0.773 61.525 62.300 -0.003 0.000 0.882 36 V CB 1.804 33.629 31.823 0.003 0.000 1.002 36 V HN 0.542 nan 8.190 nan 0.000 0.424 37 R N 4.527 125.033 120.500 0.011 0.000 2.294 37 R HA 0.746 5.086 4.340 -0.001 0.000 0.319 37 R C -1.209 175.130 176.300 0.065 0.000 0.984 37 R CA -0.399 55.724 56.100 0.038 0.000 0.861 37 R CB 0.955 31.275 30.300 0.032 0.000 1.104 37 R HN 0.724 nan 8.270 nan 0.000 0.451 38 I N 3.839 124.448 120.570 0.065 0.000 2.433 38 I HA 0.274 4.443 4.170 -0.001 0.000 0.292 38 I C -0.174 175.891 176.117 -0.086 0.000 1.001 38 I CA -0.856 60.444 61.300 -0.001 0.000 1.119 38 I CB 1.976 39.952 38.000 -0.040 0.000 1.289 38 I HN 0.447 nan 8.210 nan 0.000 0.438 39 K N 6.438 126.714 120.400 -0.207 0.000 2.284 39 K HA 0.321 4.640 4.320 -0.001 0.000 0.287 39 K C -0.419 175.870 176.600 -0.519 0.000 1.081 39 K CA -0.673 55.236 56.287 -0.630 0.000 0.910 39 K CB 0.719 32.931 32.500 -0.480 0.000 1.088 39 K HN 0.466 nan 8.250 nan 0.000 0.478 40 M N 4.160 123.319 119.600 -0.736 0.000 2.245 40 M HA -0.003 4.476 4.480 -0.001 0.000 0.344 40 M C 0.235 176.181 176.300 -0.590 0.000 1.170 40 M CA 0.380 55.216 55.300 -0.774 0.000 1.135 40 M CB 1.418 33.156 32.600 -1.437 0.000 1.574 40 M HN 0.530 nan 8.290 nan 0.000 0.452 41 V N 2.187 121.977 119.914 -0.206 0.000 3.090 41 V HA 0.542 4.662 4.120 -0.001 0.000 0.237 41 V C 0.070 176.320 176.094 0.261 0.000 1.209 41 V CA 0.698 63.022 62.300 0.040 0.000 1.209 41 V CB 0.497 32.318 31.823 -0.004 0.000 0.971 41 V HN 0.889 nan 8.190 nan 0.000 0.477 42 A N -0.782 122.172 122.820 0.225 0.000 2.486 42 A HA 0.759 5.079 4.320 -0.001 0.000 0.300 42 A C -0.710 177.029 177.584 0.259 0.000 1.048 42 A CA -0.171 52.004 52.037 0.230 0.000 0.696 42 A CB 2.092 21.150 19.000 0.098 0.000 1.278 42 A HN 0.054 nan 8.150 nan 0.000 0.405 43 T N 0.459 115.166 114.554 0.256 0.000 2.952 43 T HA 0.649 4.999 4.350 -0.001 0.000 0.305 43 T C 0.140 174.931 174.700 0.152 0.000 1.064 43 T CA 0.324 62.567 62.100 0.238 0.000 1.008 43 T CB 1.224 70.347 68.868 0.424 0.000 1.078 43 T HN 1.573 nan 8.240 nan 0.000 0.459 44 G N 2.857 111.718 108.800 0.100 0.000 2.425 44 G HA2 0.628 4.588 3.960 -0.001 0.000 0.302 44 G HA3 0.628 4.588 3.960 -0.001 0.000 0.302 44 G C -0.449 174.483 174.900 0.054 0.000 1.159 44 G CA -0.696 44.427 45.100 0.039 0.000 0.865 44 G HN 0.833 nan 8.290 nan 0.000 0.515 45 I N 1.205 121.741 120.570 -0.056 0.000 2.287 45 I HA 0.178 4.347 4.170 -0.001 0.000 0.290 45 I C 0.359 176.388 176.117 -0.147 0.000 1.069 45 I CA -0.417 60.780 61.300 -0.172 0.000 1.237 45 I CB 0.869 38.545 38.000 -0.540 0.000 1.418 45 I HN 0.343 nan 8.210 nan 0.000 0.481 46 C N 6.176 125.448 119.300 -0.046 0.000 2.405 46 C HA 0.336 4.795 4.460 -0.001 0.000 0.365 46 C C 2.080 177.071 174.990 0.002 0.000 1.233 46 C CA -0.565 58.451 59.018 -0.003 0.000 2.230 46 C CB 1.184 28.952 27.740 0.047 0.000 2.443 46 C HN 0.931 nan 8.230 nan 0.000 0.556 47 R N 2.254 122.723 120.500 -0.052 0.000 2.139 47 R HA -0.073 4.266 4.340 -0.001 0.000 0.243 47 R C 2.131 178.224 176.300 -0.346 0.000 1.145 47 R CA 2.399 58.395 56.100 -0.174 0.000 0.976 47 R CB -0.730 29.462 30.300 -0.179 0.000 0.866 47 R HN 0.841 nan 8.270 nan 0.000 0.449 48 S N 0.689 116.304 115.700 -0.141 0.000 2.399 48 S HA -0.101 4.368 4.470 -0.001 0.000 0.231 48 S C 1.159 175.835 174.600 0.127 0.000 1.022 48 S CA 1.332 59.504 58.200 -0.046 0.000 0.983 48 S CB -0.243 62.965 63.200 0.013 0.000 0.803 48 S HN 0.442 nan 8.310 nan 0.000 0.480 49 D N 1.195 121.764 120.400 0.280 0.000 2.117 49 D HA -0.116 4.523 4.640 -0.001 0.000 0.198 49 D C 1.614 178.175 176.300 0.436 0.000 0.982 49 D CA 1.114 55.338 54.000 0.374 0.000 0.828 49 D CB -0.412 40.785 40.800 0.661 0.000 0.967 49 D HN 0.373 nan 8.370 nan 0.000 0.464 50 D N -0.103 120.569 120.400 0.453 0.000 2.178 50 D HA -0.171 4.468 4.640 -0.001 0.000 0.201 50 D C 1.811 178.253 176.300 0.237 0.000 0.980 50 D CA 0.961 55.205 54.000 0.407 0.000 0.842 50 D CB 0.080 41.076 40.800 0.327 0.000 0.948 50 D HN 0.123 nan 8.370 nan 0.000 0.472 51 H N -0.613 118.547 119.070 0.150 0.000 2.421 51 H HA -0.047 4.509 4.556 -0.001 0.000 0.298 51 H C 2.254 177.601 175.328 0.032 0.000 1.087 51 H CA 0.956 57.053 56.048 0.081 0.000 1.330 51 H CB -0.488 29.322 29.762 0.080 0.000 1.388 51 H HN 0.132 nan 8.280 nan 0.000 0.526 52 V N 0.156 120.141 119.914 0.118 0.000 2.307 52 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 52 V C 2.683 178.742 176.094 -0.059 0.000 1.045 52 V CA 1.325 63.607 62.300 -0.030 0.000 1.024 52 V CB -0.680 30.995 31.823 -0.247 0.000 0.651 52 V HN 0.199 nan 8.190 nan 0.000 0.449 53 V N 1.170 121.041 119.914 -0.071 0.000 2.255 53 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 53 V C 2.641 178.694 176.094 -0.068 0.000 1.051 53 V CA 2.424 64.630 62.300 -0.157 0.000 1.018 53 V CB -1.055 30.630 31.823 -0.232 0.000 0.641 53 V HN 0.752 nan 8.190 nan 0.000 0.445 54 S N -0.015 115.694 115.700 0.016 0.000 2.515 54 S HA 0.149 4.618 4.470 -0.001 0.000 0.231 54 S C 1.745 176.352 174.600 0.011 0.000 0.987 54 S CA 1.028 59.245 58.200 0.029 0.000 0.936 54 S CB 0.202 63.456 63.200 0.089 0.000 0.766 54 S HN 1.327 nan 8.310 nan 0.000 0.528 55 G N 0.092 108.896 108.800 0.007 0.000 2.176 55 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.253 55 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.253 55 G C 0.800 175.696 174.900 -0.006 0.000 0.979 55 G CA 0.626 45.724 45.100 -0.004 0.000 0.641 55 G HN 0.491 nan 8.290 nan 0.000 0.530 56 T N -0.483 114.066 114.554 -0.008 0.000 2.720 56 T HA 0.023 4.373 4.350 -0.001 0.000 0.268 56 T C 1.001 175.659 174.700 -0.070 0.000 1.037 56 T CA 1.581 63.628 62.100 -0.089 0.000 1.144 56 T CB -0.007 68.713 68.868 -0.246 0.000 0.864 56 T HN 0.552 nan 8.240 nan 0.000 0.444 57 L N 2.191 123.424 121.223 0.017 0.000 2.287 57 L HA 0.507 4.847 4.340 -0.001 0.000 0.287 57 L C -0.816 176.092 176.870 0.065 0.000 1.022 57 L CA -0.586 54.292 54.840 0.064 0.000 0.814 57 L CB 1.272 43.430 42.059 0.165 0.000 1.217 57 L HN -0.156 nan 8.230 nan 0.000 0.420 58 V N 4.581 124.525 119.914 0.050 0.000 2.498 58 V HA 0.600 4.719 4.120 -0.001 0.000 0.279 58 V C 0.326 176.460 176.094 0.067 0.000 1.048 58 V CA -0.084 62.239 62.300 0.038 0.000 0.967 58 V CB 1.181 33.015 31.823 0.017 0.000 0.988 58 V HN 0.898 nan 8.190 nan 0.000 0.473 59 T N 5.917 120.499 114.554 0.047 0.000 3.012 59 T HA 0.452 4.801 4.350 -0.001 0.000 0.330 59 T C -2.982 171.690 174.700 -0.047 0.000 1.321 59 T CA -1.110 61.024 62.100 0.056 0.000 1.067 59 T CB 2.063 71.065 68.868 0.223 0.000 1.235 59 T HN 0.430 nan 8.240 nan 0.000 0.479 60 P HA 0.295 nan 4.420 nan 0.000 0.262 60 P C -0.813 176.319 177.300 -0.280 0.000 1.182 60 P CA -0.009 62.865 63.100 -0.377 0.000 0.761 60 P CB 0.244 31.392 31.700 -0.920 0.000 0.795 61 L N 4.943 126.118 121.223 -0.080 0.000 2.334 61 L HA 0.608 4.947 4.340 -0.001 0.000 0.270 61 L C -1.874 175.129 176.870 0.222 0.000 1.018 61 L CA -2.390 52.487 54.840 0.061 0.000 0.811 61 L CB 1.122 43.191 42.059 0.017 0.000 1.271 61 L HN 0.252 nan 8.230 nan 0.000 0.443 62 P HA 0.273 nan 4.420 nan 0.000 0.274 62 P C -1.097 176.198 177.300 -0.008 0.000 1.237 62 P CA -0.284 62.810 63.100 -0.011 0.000 0.793 62 P CB 2.317 33.886 31.700 -0.218 0.000 0.977 63 V N 2.022 121.854 119.914 -0.138 0.000 3.012 63 V HA 0.398 4.517 4.120 -0.001 0.000 0.307 63 V C -0.864 175.140 176.094 -0.151 0.000 1.166 63 V CA -1.010 61.254 62.300 -0.060 0.000 0.974 63 V CB 2.174 34.000 31.823 0.005 0.000 1.040 63 V HN 0.346 nan 8.190 nan 0.000 0.428 64 I N 5.917 126.379 120.570 -0.180 0.000 2.291 64 I HA 0.597 4.766 4.170 -0.001 0.000 0.290 64 I C 0.804 176.900 176.117 -0.036 0.000 1.050 64 I CA 0.161 61.353 61.300 -0.180 0.000 1.245 64 I CB 1.267 38.942 38.000 -0.541 0.000 1.405 64 I HN 0.815 nan 8.210 nan 0.000 0.478 65 A N 4.914 127.732 122.820 -0.004 0.000 2.445 65 A HA 0.877 5.196 4.320 -0.001 0.000 0.270 65 A C 0.588 177.846 177.584 -0.544 0.000 1.495 65 A CA 0.076 51.975 52.037 -0.230 0.000 0.840 65 A CB -0.126 18.712 19.000 -0.269 0.000 1.472 65 A HN 0.993 nan 8.150 nan 0.000 0.541 66 G N -1.699 106.546 108.800 -0.926 0.000 3.190 66 G HA2 0.207 4.167 3.960 -0.001 0.000 0.686 66 G HA3 0.207 4.167 3.960 -0.001 0.000 0.686 66 G C -0.265 174.540 174.900 -0.158 0.000 1.033 66 G CA 0.355 44.648 45.100 -1.344 0.000 0.797 66 G HN 2.195 nan 8.290 nan 0.000 0.567 67 H N 0.193 119.180 119.070 -0.138 0.000 3.726 67 H HA 0.308 4.864 4.556 -0.001 0.000 0.262 67 H C 0.171 175.529 175.328 0.049 0.000 1.181 67 H CA 0.465 56.504 56.048 -0.015 0.000 1.143 67 H CB 0.760 30.463 29.762 -0.099 0.000 1.627 67 H HN 0.617 nan 8.280 nan 0.000 0.750 68 E N 1.542 121.536 120.200 -0.345 0.000 2.183 68 E HA 0.633 4.982 4.350 -0.001 0.000 0.250 68 E C -1.200 175.390 176.600 -0.018 0.000 0.901 68 E CA -0.583 55.719 56.400 -0.163 0.000 0.741 68 E CB 0.821 30.362 29.700 -0.264 0.000 1.182 68 E HN 0.494 nan 8.360 nan 0.000 0.425 69 A N 2.580 125.421 122.820 0.034 0.000 2.599 69 A HA 0.911 5.231 4.320 -0.001 0.000 0.290 69 A C -1.643 175.963 177.584 0.036 0.000 1.101 69 A CA -0.215 51.854 52.037 0.053 0.000 0.674 69 A CB 1.626 20.658 19.000 0.054 0.000 1.277 69 A HN 0.592 nan 8.150 nan 0.000 0.419 70 A N -0.828 122.007 122.820 0.024 0.000 2.549 70 A HA 0.968 5.287 4.320 -0.001 0.000 0.297 70 A C -0.092 177.471 177.584 -0.035 0.000 1.061 70 A CA 0.107 52.144 52.037 0.000 0.000 0.690 70 A CB 1.436 20.439 19.000 0.006 0.000 1.287 70 A HN 2.544 nan 8.150 nan 0.000 0.402 71 G N -0.404 108.364 108.800 -0.054 0.000 2.731 71 G HA2 0.624 4.583 3.960 -0.001 0.000 0.309 71 G HA3 0.624 4.583 3.960 -0.001 0.000 0.309 71 G C -1.636 173.222 174.900 -0.069 0.000 1.273 71 G CA -0.526 44.515 45.100 -0.099 0.000 0.798 71 G HN 0.790 nan 8.290 nan 0.000 0.509 72 I N 0.364 120.883 120.570 -0.085 0.000 2.545 72 I HA 0.357 4.526 4.170 -0.001 0.000 0.292 72 I C -0.129 175.966 176.117 -0.036 0.000 1.040 72 I CA -1.059 60.212 61.300 -0.048 0.000 1.068 72 I CB 2.400 40.376 38.000 -0.041 0.000 1.251 72 I HN 0.146 nan 8.210 nan 0.000 0.424 73 V N 5.720 125.626 119.914 -0.013 0.000 2.529 73 V HA -0.020 4.099 4.120 -0.001 0.000 0.292 73 V C 1.269 177.377 176.094 0.024 0.000 1.028 73 V CA 0.342 62.645 62.300 0.004 0.000 1.074 73 V CB 0.907 32.732 31.823 0.003 0.000 0.958 73 V HN 0.863 nan 8.190 nan 0.000 0.481 74 E N 3.453 123.687 120.200 0.055 0.000 2.102 74 E HA 0.012 4.361 4.350 -0.001 0.000 0.190 74 E C 0.658 177.284 176.600 0.043 0.000 0.971 74 E CA 1.070 57.521 56.400 0.085 0.000 0.821 74 E CB 0.750 30.569 29.700 0.198 0.000 0.777 74 E HN 0.828 nan 8.360 nan 0.000 0.460 75 S N -0.185 115.531 115.700 0.028 0.000 2.567 75 S HA 0.556 5.026 4.470 -0.001 0.000 0.270 75 S C -0.435 174.163 174.600 -0.004 0.000 1.152 75 S CA -0.923 57.280 58.200 0.004 0.000 0.835 75 S CB 1.069 64.264 63.200 -0.008 0.000 1.115 75 S HN 0.258 nan 8.310 nan 0.000 0.459 76 I N -0.680 119.881 120.570 -0.016 0.000 2.646 76 I HA 0.930 5.099 4.170 -0.001 0.000 0.299 76 I C 0.423 176.515 176.117 -0.042 0.000 1.036 76 I CA -1.053 60.232 61.300 -0.025 0.000 1.074 76 I CB 1.567 39.552 38.000 -0.024 0.000 1.258 76 I HN 0.860 nan 8.210 nan 0.000 0.430 77 G N 2.559 111.326 108.800 -0.055 0.000 2.588 77 G HA2 0.270 4.230 3.960 -0.001 0.000 0.281 77 G HA3 0.270 4.230 3.960 -0.001 0.000 0.281 77 G C -0.613 174.216 174.900 -0.118 0.000 1.236 77 G CA -0.575 44.478 45.100 -0.078 0.000 0.969 77 G HN 0.845 nan 8.290 nan 0.000 0.504 78 E N -0.896 119.220 120.200 -0.140 0.000 2.465 78 E HA 0.349 4.699 4.350 -0.001 0.000 0.260 78 E C 1.336 177.738 176.600 -0.330 0.000 0.980 78 E CA 1.557 57.852 56.400 -0.175 0.000 0.927 78 E CB 0.191 29.804 29.700 -0.145 0.000 0.934 78 E HN 1.025 nan 8.360 nan 0.000 0.459 79 G N 2.468 111.108 108.800 -0.266 0.000 2.199 79 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.254 79 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.254 79 G C 0.219 174.990 174.900 -0.214 0.000 0.982 79 G CA 0.076 44.979 45.100 -0.328 0.000 0.632 79 G HN 0.538 nan 8.290 nan 0.000 0.529 80 V N 1.985 121.803 119.914 -0.160 0.000 2.599 80 V HA 0.399 4.519 4.120 -0.001 0.000 0.300 80 V C 1.719 177.813 176.094 -0.001 0.000 1.034 80 V CA 1.594 63.879 62.300 -0.024 0.000 1.115 80 V CB 1.173 32.980 31.823 -0.027 0.000 0.934 80 V HN 0.789 nan 8.190 nan 0.000 0.485 81 T N -1.090 113.483 114.554 0.032 0.000 2.955 81 T HA -0.032 4.318 4.350 -0.001 0.000 0.251 81 T C 1.365 176.076 174.700 0.018 0.000 1.002 81 T CA 0.535 62.648 62.100 0.023 0.000 0.970 81 T CB 0.143 69.031 68.868 0.032 0.000 1.091 81 T HN 0.700 nan 8.240 nan 0.000 0.495 82 T N 0.915 115.482 114.554 0.022 0.000 3.065 82 T HA 0.433 4.782 4.350 -0.001 0.000 0.252 82 T C 0.619 175.326 174.700 0.011 0.000 1.099 82 T CA 0.329 62.439 62.100 0.016 0.000 1.063 82 T CB -0.314 68.564 68.868 0.017 0.000 0.948 82 T HN 0.628 nan 8.240 nan 0.000 0.506 83 V N -2.177 117.742 119.914 0.009 0.000 3.159 83 V HA 0.839 4.959 4.120 -0.001 0.000 0.308 83 V C -1.304 174.791 176.094 0.002 0.000 1.190 83 V CA -1.703 60.600 62.300 0.005 0.000 1.037 83 V CB 2.272 34.098 31.823 0.005 0.000 1.060 83 V HN 0.181 nan 8.190 nan 0.000 0.437 84 R N 1.070 121.571 120.500 0.001 0.000 2.808 84 R HA 0.645 4.984 4.340 -0.001 0.000 0.272 84 R C -2.997 173.304 176.300 0.001 0.000 0.995 84 R CA -2.093 54.007 56.100 -0.001 0.000 0.917 84 R CB 2.586 32.885 30.300 -0.001 0.000 1.217 84 R HN 0.536 nan 8.270 nan 0.000 0.471 85 P HA -0.038 nan 4.420 nan 0.000 0.262 85 P C 0.434 177.737 177.300 0.005 0.000 1.182 85 P CA 1.332 64.435 63.100 0.005 0.000 0.761 85 P CB 0.518 32.221 31.700 0.005 0.000 0.795 86 G N 1.967 110.771 108.800 0.006 0.000 2.241 86 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.244 86 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.244 86 G C 0.024 174.924 174.900 0.001 0.000 0.998 86 G CA -0.258 44.845 45.100 0.004 0.000 0.621 86 G HN 0.501 nan 8.290 nan 0.000 0.519 87 D N 1.415 121.815 120.400 0.000 0.000 2.414 87 D HA 0.394 5.033 4.640 -0.001 0.000 0.242 87 D C 0.773 177.071 176.300 -0.004 0.000 1.129 87 D CA 0.341 54.341 54.000 -0.000 0.000 0.885 87 D CB 0.644 41.445 40.800 0.001 0.000 1.198 87 D HN 0.335 nan 8.370 nan 0.000 0.437 88 K N 0.781 121.180 120.400 -0.002 0.000 2.276 88 K HA 0.399 4.718 4.320 -0.001 0.000 0.283 88 K C -0.303 176.297 176.600 -0.001 0.000 1.044 88 K CA -0.571 55.714 56.287 -0.003 0.000 0.944 88 K CB 1.021 33.523 32.500 0.002 0.000 1.012 88 K HN 0.260 nan 8.250 nan 0.000 0.472 89 V N 0.335 120.246 119.914 -0.005 0.000 3.114 89 V HA 0.604 4.723 4.120 -0.001 0.000 0.308 89 V C -0.693 175.401 176.094 0.001 0.000 1.168 89 V CA -1.120 61.180 62.300 -0.001 0.000 1.015 89 V CB 1.813 33.633 31.823 -0.005 0.000 1.050 89 V HN 0.610 nan 8.190 nan 0.000 0.433 90 I N 3.047 123.623 120.570 0.010 0.000 2.418 90 I HA 0.516 4.685 4.170 -0.001 0.000 0.287 90 I C -2.534 173.589 176.117 0.010 0.000 1.008 90 I CA -2.183 59.128 61.300 0.018 0.000 1.104 90 I CB 2.792 40.816 38.000 0.041 0.000 1.264 90 I HN 0.500 nan 8.210 nan 0.000 0.438 91 P HA 0.148 nan 4.420 nan 0.000 0.268 91 P C -0.983 176.310 177.300 -0.012 0.000 1.205 91 P CA -0.017 63.089 63.100 0.010 0.000 0.771 91 P CB 0.452 32.172 31.700 0.034 0.000 0.858 92 L N 4.108 125.293 121.223 -0.064 0.000 2.301 92 L HA 0.337 4.676 4.340 -0.001 0.000 0.278 92 L C 1.397 178.142 176.870 -0.209 0.000 1.022 92 L CA -0.618 54.098 54.840 -0.208 0.000 0.854 92 L CB 0.336 42.267 42.059 -0.213 0.000 1.226 92 L HN 0.412 nan 8.230 nan 0.000 0.429 93 F N 0.167 119.982 119.950 -0.226 0.000 2.365 93 F HA 0.033 4.560 4.527 -0.001 0.000 0.300 93 F C 0.848 176.530 175.800 -0.196 0.000 1.090 93 F CA 0.072 57.955 58.000 -0.195 0.000 1.408 93 F CB -0.445 38.458 39.000 -0.161 0.000 1.060 93 F HN 0.238 nan 8.300 nan 0.000 0.534 94 T N 4.212 118.249 114.554 -0.861 0.000 2.743 94 T HA 0.363 4.712 4.350 -0.001 0.000 0.292 94 T C -2.479 172.023 174.700 -0.330 0.000 0.972 94 T CA -1.471 60.339 62.100 -0.483 0.000 0.967 94 T CB 1.435 69.993 68.868 -0.516 0.000 0.926 94 T HN -0.111 nan 8.240 nan 0.000 0.459 95 P HA 0.214 nan 4.420 nan 0.000 0.274 95 P C -0.667 176.564 177.300 -0.114 0.000 1.246 95 P CA -0.550 62.461 63.100 -0.148 0.000 0.795 95 P CB 0.577 32.201 31.700 -0.128 0.000 1.006 96 Q N 0.559 120.312 119.800 -0.078 0.000 2.771 96 Q HA 0.220 4.560 4.340 -0.001 0.000 0.247 96 Q C 0.635 176.609 176.000 -0.043 0.000 0.986 96 Q CA -0.419 55.357 55.803 -0.044 0.000 0.713 96 Q CB -0.016 28.715 28.738 -0.011 0.000 1.241 96 Q HN 0.658 nan 8.270 nan 0.000 0.488 97 C N 0.875 120.142 119.300 -0.055 0.000 2.432 97 C HA 0.261 4.720 4.460 -0.001 0.000 0.282 97 C C 1.667 176.632 174.990 -0.042 0.000 1.388 97 C CA 0.823 59.806 59.018 -0.057 0.000 1.777 97 C CB -1.164 26.534 27.740 -0.070 0.000 1.882 97 C HN 1.039 nan 8.230 nan 0.000 0.520 98 G N 0.574 109.358 108.800 -0.026 0.000 2.189 98 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.267 98 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.267 98 G C 0.897 175.789 174.900 -0.014 0.000 0.975 98 G CA 0.969 46.061 45.100 -0.013 0.000 0.644 98 G HN 0.650 nan 8.290 nan 0.000 0.537 99 K N -0.794 119.592 120.400 -0.024 0.000 2.474 99 K HA 0.241 4.561 4.320 -0.001 0.000 0.202 99 K C 1.830 178.418 176.600 -0.020 0.000 1.248 99 K CA 0.467 56.739 56.287 -0.024 0.000 0.946 99 K CB 0.473 32.951 32.500 -0.037 0.000 1.102 99 K HN 0.673 nan 8.250 nan 0.000 0.541 100 C N 0.106 119.392 119.300 -0.025 0.000 2.553 100 C HA 0.337 4.796 4.460 -0.001 0.000 0.345 100 C C 1.749 176.739 174.990 -0.000 0.000 1.369 100 C CA -0.733 58.271 59.018 -0.023 0.000 2.447 100 C CB 0.896 28.610 27.740 -0.043 0.000 2.358 100 C HN 0.415 nan 8.230 nan 0.000 0.676 101 R N -0.035 120.468 120.500 0.005 0.000 2.120 101 R HA -0.046 4.293 4.340 -0.001 0.000 0.234 101 R C 1.903 178.240 176.300 0.061 0.000 1.123 101 R CA 1.642 57.762 56.100 0.033 0.000 0.975 101 R CB -0.277 30.040 30.300 0.029 0.000 0.866 101 R HN 0.793 nan 8.270 nan 0.000 0.446 102 V N -0.387 119.547 119.914 0.032 0.000 2.307 102 V HA -0.305 3.814 4.120 -0.001 0.000 0.245 102 V C 2.400 178.537 176.094 0.071 0.000 1.045 102 V CA 1.633 63.959 62.300 0.043 0.000 1.024 102 V CB -0.450 31.379 31.823 0.009 0.000 0.651 102 V HN 0.501 nan 8.190 nan 0.000 0.449 103 C N -0.104 119.218 119.300 0.038 0.000 2.411 103 C HA -0.170 4.290 4.460 -0.001 0.000 0.279 103 C C 2.710 177.735 174.990 0.057 0.000 1.288 103 C CA 1.129 60.171 59.018 0.040 0.000 1.764 103 C CB -1.069 26.677 27.740 0.009 0.000 1.974 103 C HN 0.531 nan 8.230 nan 0.000 0.498 104 K N -0.968 119.468 120.400 0.059 0.000 2.296 104 K HA -0.034 4.285 4.320 -0.001 0.000 0.200 104 K C 0.920 177.562 176.600 0.070 0.000 1.048 104 K CA 0.247 56.565 56.287 0.051 0.000 0.966 104 K CB -0.136 32.385 32.500 0.034 0.000 0.754 104 K HN 0.588 nan 8.250 nan 0.000 0.466 105 H N 1.194 120.274 119.070 0.015 0.000 2.610 105 H HA 0.055 4.610 4.556 -0.001 0.000 0.336 105 H C -2.103 173.239 175.328 0.023 0.000 1.087 105 H CA -1.871 54.187 56.048 0.018 0.000 1.405 105 H CB 1.656 31.430 29.762 0.020 0.000 1.460 105 H HN -0.144 nan 8.280 nan 0.000 0.538 106 P HA -0.102 nan 4.420 nan 0.000 0.218 106 P C 0.535 177.939 177.300 0.172 0.000 1.149 106 P CA 1.132 64.252 63.100 0.034 0.000 0.817 106 P CB 0.493 32.150 31.700 -0.072 0.000 0.785 107 E N -1.011 119.432 120.200 0.405 0.000 2.498 107 E HA 0.222 4.571 4.350 -0.001 0.000 0.203 107 E C 1.073 177.753 176.600 0.133 0.000 1.013 107 E CA 0.084 56.629 56.400 0.240 0.000 0.927 107 E CB 0.227 30.058 29.700 0.219 0.000 1.012 107 E HN 0.125 nan 8.360 nan 0.000 0.482 108 G N 1.972 110.866 108.800 0.156 0.000 2.389 108 G HA2 0.291 4.250 3.960 -0.001 0.000 0.317 108 G HA3 0.291 4.250 3.960 -0.001 0.000 0.317 108 G C 0.498 175.453 174.900 0.092 0.000 1.137 108 G CA -0.418 44.707 45.100 0.041 0.000 0.870 108 G HN 0.098 nan 8.290 nan 0.000 0.496 109 N N 0.214 118.979 118.700 0.107 0.000 2.075 109 N HA 0.015 4.754 4.740 -0.001 0.000 0.226 109 N C -0.243 175.374 175.510 0.178 0.000 1.343 109 N CA -0.371 52.761 53.050 0.137 0.000 0.881 109 N CB 0.289 38.872 38.487 0.159 0.000 1.100 109 N HN 0.289 nan 8.380 nan 0.000 0.495 110 F N 3.622 123.569 119.950 -0.005 0.000 2.661 110 F HA 0.320 4.846 4.527 -0.001 0.000 0.356 110 F C 0.664 176.448 175.800 -0.027 0.000 1.244 110 F CA -1.573 56.416 58.000 -0.018 0.000 1.290 110 F CB -0.901 38.088 39.000 -0.017 0.000 1.677 110 F HN 0.135 nan 8.300 nan 0.000 0.649 111 C N 5.038 124.252 119.300 -0.144 0.000 2.502 111 C HA -0.036 4.423 4.460 -0.001 0.000 0.404 111 C C 2.046 176.833 174.990 -0.340 0.000 1.409 111 C CA -0.289 58.617 59.018 -0.187 0.000 1.648 111 C CB -0.650 27.009 27.740 -0.134 0.000 2.571 111 C HN 0.863 nan 8.230 nan 0.000 0.601 112 L N 4.246 125.331 121.223 -0.231 0.000 2.362 112 L HA -0.046 4.294 4.340 -0.001 0.000 0.219 112 L C 2.190 178.931 176.870 -0.215 0.000 1.134 112 L CA 1.050 55.753 54.840 -0.229 0.000 0.807 112 L CB -0.532 41.449 42.059 -0.130 0.000 0.927 112 L HN 0.703 nan 8.230 nan 0.000 0.447 113 K N 0.773 121.058 120.400 -0.191 0.000 2.487 113 K HA 0.016 4.336 4.320 -0.001 0.000 0.192 113 K C 0.321 176.811 176.600 -0.183 0.000 1.027 113 K CA -0.068 56.124 56.287 -0.159 0.000 1.054 113 K CB -0.915 31.511 32.500 -0.123 0.000 0.824 113 K HN 0.514 nan 8.250 nan 0.000 0.510 114 N N 1.015 119.549 118.700 -0.277 0.000 2.374 114 N HA -0.116 4.623 4.740 -0.001 0.000 0.241 114 N C 0.054 175.463 175.510 -0.169 0.000 1.262 114 N CA 0.203 53.092 53.050 -0.268 0.000 0.880 114 N CB 0.496 38.682 38.487 -0.501 0.000 1.105 114 N HN -0.204 nan 8.380 nan 0.000 0.438 115 D N 0.291 120.633 120.400 -0.097 0.000 2.525 115 D HA 0.102 4.741 4.640 -0.001 0.000 0.229 115 D C 0.492 176.784 176.300 -0.014 0.000 1.202 115 D CA -0.289 53.680 54.000 -0.053 0.000 0.828 115 D CB -0.064 40.710 40.800 -0.044 0.000 1.008 115 D HN 0.581 nan 8.370 nan 0.000 0.493 116 L N -0.840 120.406 121.223 0.037 0.000 2.286 116 L HA 0.251 4.590 4.340 -0.001 0.000 0.203 116 L C 1.883 178.847 176.870 0.156 0.000 1.068 116 L CA 1.086 56.003 54.840 0.129 0.000 0.811 116 L CB -0.354 41.880 42.059 0.293 0.000 0.989 116 L HN -0.132 nan 8.230 nan 0.000 0.467 117 S N -0.038 115.772 115.700 0.184 0.000 2.355 117 S HA 0.086 4.555 4.470 -0.001 0.000 0.222 117 S C 0.975 175.620 174.600 0.075 0.000 1.031 117 S CA 1.285 59.581 58.200 0.160 0.000 0.993 117 S CB -0.141 63.153 63.200 0.156 0.000 0.859 117 S HN 0.329 nan 8.310 nan 0.000 0.453 118 M N 1.690 121.314 119.600 0.040 0.000 2.389 118 M HA 0.322 4.801 4.480 -0.001 0.000 0.206 118 M C -3.073 173.237 176.300 0.017 0.000 0.976 118 M CA -1.718 53.596 55.300 0.023 0.000 0.648 118 M CB 0.818 33.425 32.600 0.010 0.000 1.474 118 M HN -0.141 nan 8.290 nan 0.000 0.398 119 P HA 0.169 nan 4.420 nan 0.000 0.262 119 P C 0.451 177.759 177.300 0.014 0.000 1.199 119 P CA 0.214 63.330 63.100 0.026 0.000 0.763 119 P CB 0.697 32.425 31.700 0.047 0.000 0.790 120 R N 2.578 123.092 120.500 0.024 0.000 2.189 120 R HA 0.136 4.475 4.340 -0.001 0.000 0.203 120 R C 1.245 177.600 176.300 0.092 0.000 1.012 120 R CA 0.606 56.732 56.100 0.044 0.000 1.015 120 R CB -0.158 30.171 30.300 0.047 0.000 0.938 120 R HN 0.768 nan 8.270 nan 0.000 0.472 121 G N 2.255 111.125 108.800 0.116 0.000 2.273 121 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.280 121 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.280 121 G C 0.131 175.248 174.900 0.362 0.000 1.047 121 G CA 0.873 46.124 45.100 0.252 0.000 0.869 121 G HN 0.477 nan 8.290 nan 0.000 0.502 122 T N -3.485 111.173 114.554 0.173 0.000 2.858 122 T HA 0.800 5.149 4.350 -0.001 0.000 0.285 122 T C 0.776 175.364 174.700 -0.186 0.000 1.052 122 T CA -1.136 60.988 62.100 0.040 0.000 1.009 122 T CB 1.551 70.443 68.868 0.040 0.000 1.241 122 T HN 0.151 nan 8.240 nan 0.000 0.542 123 M N 1.459 120.835 119.600 -0.374 0.000 2.167 123 M HA 0.182 4.662 4.480 -0.001 0.000 0.300 123 M C 1.728 177.940 176.300 -0.147 0.000 1.171 123 M CA -0.191 54.924 55.300 -0.310 0.000 1.171 123 M CB 0.046 32.467 32.600 -0.299 0.000 1.396 123 M HN 0.721 nan 8.290 nan 0.000 0.466 124 Q N 1.201 120.933 119.800 -0.114 0.000 2.197 124 Q HA -0.190 4.150 4.340 -0.001 0.000 0.207 124 Q C 1.065 177.027 176.000 -0.063 0.000 0.984 124 Q CA 1.835 57.590 55.803 -0.079 0.000 0.869 124 Q CB -0.517 28.177 28.738 -0.072 0.000 0.906 124 Q HN 0.740 nan 8.270 nan 0.000 0.426 125 D N -1.422 118.939 120.400 -0.064 0.000 2.349 125 D HA 0.028 4.668 4.640 -0.001 0.000 0.224 125 D C 1.056 177.334 176.300 -0.035 0.000 1.029 125 D CA 0.856 54.829 54.000 -0.044 0.000 0.879 125 D CB -0.174 40.604 40.800 -0.038 0.000 0.906 125 D HN 0.276 nan 8.370 nan 0.000 0.528 126 G N -0.254 108.522 108.800 -0.039 0.000 2.176 126 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.253 126 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.253 126 G C 0.454 175.351 174.900 -0.004 0.000 0.979 126 G CA 0.687 45.779 45.100 -0.014 0.000 0.641 126 G HN 0.858 nan 8.290 nan 0.000 0.530 127 T N -2.462 112.075 114.554 -0.029 0.000 2.905 127 T HA 0.786 5.135 4.350 -0.001 0.000 0.283 127 T C -0.041 174.644 174.700 -0.025 0.000 1.031 127 T CA 0.347 62.438 62.100 -0.015 0.000 1.002 127 T CB 2.198 71.056 68.868 -0.018 0.000 1.200 127 T HN 1.223 nan 8.240 nan 0.000 0.560 128 S N -0.994 114.727 115.700 0.035 0.000 2.532 128 S HA 0.489 4.958 4.470 -0.001 0.000 0.301 128 S C 0.465 175.136 174.600 0.119 0.000 1.083 128 S CA -0.948 57.351 58.200 0.166 0.000 1.025 128 S CB 1.179 64.507 63.200 0.213 0.000 1.056 128 S HN 0.646 nan 8.310 nan 0.000 0.494 129 R N 1.929 122.533 120.500 0.172 0.000 2.334 129 R HA 0.239 4.579 4.340 -0.001 0.000 0.216 129 R C -0.975 175.183 176.300 -0.236 0.000 0.905 129 R CA 0.235 56.258 56.100 -0.129 0.000 1.064 129 R CB -0.406 29.738 30.300 -0.259 0.000 1.046 129 R HN 0.514 nan 8.270 nan 0.000 0.508 130 F N -0.056 119.928 119.950 0.057 0.000 2.482 130 F HA 0.378 4.904 4.527 -0.001 0.000 0.331 130 F C 0.445 176.240 175.800 -0.009 0.000 1.115 130 F CA -0.575 57.410 58.000 -0.025 0.000 0.955 130 F CB 2.013 40.933 39.000 -0.134 0.000 1.136 130 F HN -0.346 nan 8.300 nan 0.000 0.452 131 T N 2.103 116.790 114.554 0.220 0.000 2.876 131 T HA 0.559 4.908 4.350 -0.001 0.000 0.289 131 T C -1.516 173.269 174.700 0.141 0.000 1.014 131 T CA -0.629 61.557 62.100 0.143 0.000 0.986 131 T CB 1.716 70.648 68.868 0.107 0.000 1.021 131 T HN 0.760 nan 8.240 nan 0.000 0.458 132 C N 3.645 123.035 119.300 0.150 0.000 2.811 132 C HA 0.558 5.017 4.460 -0.001 0.000 0.352 132 C C 0.150 175.308 174.990 0.281 0.000 1.098 132 C CA -0.635 58.505 59.018 0.203 0.000 1.295 132 C CB 0.183 28.033 27.740 0.184 0.000 1.758 132 C HN 1.089 nan 8.230 nan 0.000 0.488 133 R N 3.845 124.477 120.500 0.219 0.000 3.405 133 R HA -0.192 4.147 4.340 -0.001 0.000 0.258 133 R C 1.143 177.515 176.300 0.120 0.000 1.030 133 R CA 1.109 57.299 56.100 0.149 0.000 0.691 133 R CB -2.015 28.357 30.300 0.120 0.000 1.093 133 R HN 2.126 nan 8.270 nan 0.000 0.448 134 G N -0.508 108.358 108.800 0.110 0.000 2.168 134 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.263 134 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.263 134 G C 0.007 174.964 174.900 0.095 0.000 0.977 134 G CA 1.069 46.220 45.100 0.085 0.000 0.659 134 G HN 0.438 nan 8.290 nan 0.000 0.533 135 K N 0.970 121.451 120.400 0.136 0.000 2.316 135 K HA 0.534 4.853 4.320 -0.001 0.000 0.251 135 K C -2.557 174.108 176.600 0.109 0.000 0.934 135 K CA -2.220 54.147 56.287 0.133 0.000 0.802 135 K CB 2.717 35.337 32.500 0.202 0.000 1.171 135 K HN -0.017 nan 8.250 nan 0.000 0.426 136 P HA 0.087 nan 4.420 nan 0.000 0.268 136 P C -0.683 176.601 177.300 -0.027 0.000 1.205 136 P CA -0.010 63.106 63.100 0.026 0.000 0.771 136 P CB 0.552 32.243 31.700 -0.014 0.000 0.858 137 I N 2.946 123.509 120.570 -0.013 0.000 2.474 137 I HA 0.274 4.443 4.170 -0.001 0.000 0.294 137 I C 1.132 177.238 176.117 -0.018 0.000 1.005 137 I CA -0.949 60.299 61.300 -0.086 0.000 1.113 137 I CB 0.580 38.481 38.000 -0.165 0.000 1.289 137 I HN 0.376 nan 8.210 nan 0.000 0.436 138 H N 4.781 123.895 119.070 0.072 0.000 2.790 138 H HA 0.195 4.751 4.556 -0.001 0.000 0.358 138 H C 0.176 175.626 175.328 0.203 0.000 1.103 138 H CA 0.343 56.497 56.048 0.177 0.000 1.426 138 H CB 0.810 30.651 29.762 0.132 0.000 1.424 138 H HN 0.467 nan 8.280 nan 0.000 0.599 139 H N 1.080 120.375 119.070 0.375 0.000 2.544 139 H HA 0.085 4.640 4.556 -0.001 0.000 0.365 139 H C -0.517 175.018 175.328 0.344 0.000 1.268 139 H CA -0.088 56.182 56.048 0.370 0.000 1.400 139 H CB 1.038 30.978 29.762 0.298 0.000 1.538 139 H HN 0.342 nan 8.280 nan 0.000 0.597 140 F N 1.363 121.453 119.950 0.234 0.000 2.539 140 F HA 0.190 4.717 4.527 -0.001 0.000 0.328 140 F C -0.069 175.801 175.800 0.116 0.000 1.148 140 F CA -0.890 57.183 58.000 0.121 0.000 0.940 140 F CB 0.089 39.117 39.000 0.046 0.000 1.194 140 F HN 0.555 nan 8.300 nan 0.000 0.438 141 L N 6.078 127.077 121.223 -0.373 0.000 3.839 141 L HA -0.278 4.062 4.340 -0.001 0.000 0.416 141 L C 1.202 178.018 176.870 -0.090 0.000 1.195 141 L CA 0.897 55.539 54.840 -0.329 0.000 0.946 141 L CB -1.936 39.776 42.059 -0.579 0.000 1.891 141 L HN 1.198 nan 8.230 nan 0.000 0.963 142 G N -1.124 107.685 108.800 0.014 0.000 2.187 142 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.261 142 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.261 142 G C 0.689 175.650 174.900 0.101 0.000 1.000 142 G CA 1.435 46.564 45.100 0.048 0.000 0.718 142 G HN 0.713 nan 8.290 nan 0.000 0.519 143 T N -4.754 109.886 114.554 0.143 0.000 3.272 143 T HA 0.464 4.813 4.350 -0.001 0.000 0.247 143 T C 1.169 175.999 174.700 0.215 0.000 0.990 143 T CA 1.105 63.295 62.100 0.151 0.000 1.213 143 T CB 0.178 69.119 68.868 0.122 0.000 1.124 143 T HN 1.351 nan 8.240 nan 0.000 0.401 144 S N 1.975 117.811 115.700 0.228 0.000 3.477 144 S HA -0.127 4.342 4.470 -0.001 0.000 0.426 144 S C 0.860 175.521 174.600 0.103 0.000 0.874 144 S CA 0.702 59.011 58.200 0.181 0.000 1.341 144 S CB -1.760 61.599 63.200 0.265 0.000 0.917 144 S HN 1.100 nan 8.310 nan 0.000 0.607 145 T N -2.497 112.058 114.554 0.003 0.000 3.086 145 T HA 0.260 4.609 4.350 -0.001 0.000 0.250 145 T C 0.408 175.226 174.700 0.198 0.000 1.074 145 T CA -0.063 62.055 62.100 0.029 0.000 0.988 145 T CB -0.145 68.734 68.868 0.018 0.000 0.988 145 T HN 0.327 nan 8.240 nan 0.000 0.530 146 F N 3.147 123.174 119.950 0.128 0.000 2.705 146 F HA 0.665 5.191 4.527 -0.001 0.000 0.355 146 F C 0.783 176.673 175.800 0.150 0.000 1.172 146 F CA -1.431 56.699 58.000 0.216 0.000 1.332 146 F CB -1.212 37.884 39.000 0.159 0.000 1.621 146 F HN 0.187 nan 8.300 nan 0.000 0.605 147 S N -0.379 115.379 115.700 0.097 0.000 2.535 147 S HA 0.252 4.722 4.470 -0.001 0.000 0.272 147 S C 0.585 174.960 174.600 -0.375 0.000 1.149 147 S CA -0.554 57.634 58.200 -0.019 0.000 0.888 147 S CB 1.287 64.505 63.200 0.030 0.000 1.110 147 S HN 0.394 nan 8.310 nan 0.000 0.463 148 Q N 1.193 120.847 119.800 -0.243 0.000 2.181 148 Q HA -0.039 4.300 4.340 -0.001 0.000 0.205 148 Q C -0.624 174.996 176.000 -0.634 0.000 0.980 148 Q CA 1.528 57.056 55.803 -0.459 0.000 0.862 148 Q CB 0.013 28.745 28.738 -0.010 0.000 0.905 148 Q HN 0.670 nan 8.270 nan 0.000 0.429 149 Y N -1.610 118.607 120.300 -0.139 0.000 2.477 149 Y HA 0.419 4.968 4.550 -0.001 0.000 0.347 149 Y C -0.092 175.849 175.900 0.067 0.000 0.981 149 Y CA -0.782 57.279 58.100 -0.065 0.000 1.033 149 Y CB 2.458 40.911 38.460 -0.011 0.000 1.245 149 Y HN -0.313 nan 8.280 nan 0.000 0.455 150 T N 1.462 116.124 114.554 0.181 0.000 2.883 150 T HA 0.786 5.135 4.350 -0.001 0.000 0.296 150 T C -1.863 172.888 174.700 0.086 0.000 1.117 150 T CA -0.561 61.673 62.100 0.223 0.000 1.006 150 T CB 1.252 70.268 68.868 0.247 0.000 1.191 150 T HN 0.343 nan 8.240 nan 0.000 0.508 151 V N 3.311 123.226 119.914 0.002 0.000 2.540 151 V HA 0.761 4.880 4.120 -0.001 0.000 0.302 151 V C -0.091 176.025 176.094 0.037 0.000 1.035 151 V CA -0.651 61.640 62.300 -0.015 0.000 0.873 151 V CB 1.313 33.078 31.823 -0.097 0.000 0.992 151 V HN 0.867 nan 8.190 nan 0.000 0.428 152 V N 0.475 120.400 119.914 0.019 0.000 3.040 152 V HA 0.682 4.801 4.120 -0.001 0.000 0.312 152 V C -0.489 175.597 176.094 -0.014 0.000 1.115 152 V CA -0.858 61.451 62.300 0.015 0.000 0.998 152 V CB 2.242 34.083 31.823 0.030 0.000 1.042 152 V HN 0.741 nan 8.190 nan 0.000 0.433 153 D N 1.810 122.193 120.400 -0.028 0.000 2.372 153 D HA 0.079 4.718 4.640 -0.001 0.000 0.243 153 D C 0.898 177.192 176.300 -0.009 0.000 1.121 153 D CA 0.459 54.446 54.000 -0.023 0.000 0.898 153 D CB 1.970 42.744 40.800 -0.044 0.000 1.202 153 D HN 0.936 nan 8.370 nan 0.000 0.428 154 E N 1.475 121.684 120.200 0.014 0.000 2.130 154 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 154 E C 1.968 178.565 176.600 -0.006 0.000 0.998 154 E CA 1.040 57.452 56.400 0.019 0.000 0.806 154 E CB -0.059 29.680 29.700 0.064 0.000 0.738 154 E HN 0.627 nan 8.360 nan 0.000 0.459 155 I N -1.977 118.577 120.570 -0.025 0.000 3.083 155 I HA -0.028 4.142 4.170 -0.001 0.000 0.273 155 I C 1.009 177.094 176.117 -0.053 0.000 1.297 155 I CA 0.770 62.044 61.300 -0.042 0.000 1.452 155 I CB 0.271 38.234 38.000 -0.060 0.000 1.078 155 I HN -0.126 nan 8.210 nan 0.000 0.484 156 S N 0.671 116.343 115.700 -0.046 0.000 2.562 156 S HA 0.445 4.915 4.470 -0.001 0.000 0.246 156 S C -0.132 174.445 174.600 -0.038 0.000 1.056 156 S CA -0.314 57.853 58.200 -0.056 0.000 1.042 156 S CB 0.555 63.726 63.200 -0.049 0.000 0.822 156 S HN 0.303 nan 8.310 nan 0.000 0.465 157 V N 1.110 121.007 119.914 -0.028 0.000 2.932 157 V HA 0.856 4.975 4.120 -0.001 0.000 0.307 157 V C -1.696 174.392 176.094 -0.010 0.000 1.147 157 V CA -0.621 61.670 62.300 -0.016 0.000 0.951 157 V CB 1.941 33.761 31.823 -0.005 0.000 1.031 157 V HN 0.264 nan 8.190 nan 0.000 0.426 158 A N 5.406 128.224 122.820 -0.003 0.000 2.343 158 A HA 0.718 5.037 4.320 -0.001 0.000 0.316 158 A C -0.563 177.027 177.584 0.011 0.000 1.104 158 A CA -0.749 51.292 52.037 0.008 0.000 0.768 158 A CB 1.385 20.395 19.000 0.016 0.000 1.213 158 A HN 0.896 nan 8.150 nan 0.000 0.456 159 K N 2.617 123.023 120.400 0.011 0.000 2.350 159 K HA 0.465 4.785 4.320 -0.001 0.000 0.279 159 K C -0.371 176.239 176.600 0.016 0.000 1.027 159 K CA -0.009 56.284 56.287 0.011 0.000 0.969 159 K CB 0.172 32.678 32.500 0.010 0.000 0.954 159 K HN 0.711 nan 8.250 nan 0.000 0.474 160 I N -0.846 119.733 120.570 0.015 0.000 3.206 160 I HA 0.355 4.525 4.170 -0.001 0.000 0.313 160 I C -0.373 175.754 176.117 0.017 0.000 1.103 160 I CA -1.253 60.059 61.300 0.020 0.000 0.985 160 I CB 1.372 39.388 38.000 0.026 0.000 1.240 160 I HN 0.481 nan 8.210 nan 0.000 0.464 161 D N 1.959 122.370 120.400 0.020 0.000 2.586 161 D HA 0.002 4.641 4.640 -0.001 0.000 0.234 161 D C 1.153 177.460 176.300 0.013 0.000 1.132 161 D CA 0.809 54.817 54.000 0.014 0.000 0.860 161 D CB 1.622 42.432 40.800 0.016 0.000 1.159 161 D HN 0.745 nan 8.370 nan 0.000 0.490 162 A N 3.925 126.749 122.820 0.007 0.000 2.131 162 A HA -0.044 4.275 4.320 -0.001 0.000 0.220 162 A C 1.880 179.468 177.584 0.006 0.000 1.158 162 A CA 1.706 53.746 52.037 0.005 0.000 0.665 162 A CB -0.127 18.875 19.000 0.002 0.000 0.795 162 A HN 0.614 nan 8.150 nan 0.000 0.460 163 A N -0.357 122.466 122.820 0.006 0.000 2.275 163 A HA 0.397 4.717 4.320 -0.001 0.000 0.212 163 A C 1.001 178.596 177.584 0.019 0.000 1.201 163 A CA 0.280 52.320 52.037 0.005 0.000 0.843 163 A CB -0.318 18.678 19.000 -0.008 0.000 0.873 163 A HN 0.325 nan 8.150 nan 0.000 0.492 164 S N 2.770 118.489 115.700 0.032 0.000 2.537 164 S HA 0.297 4.766 4.470 -0.001 0.000 0.286 164 S C -2.542 172.093 174.600 0.058 0.000 1.299 164 S CA -0.564 57.674 58.200 0.063 0.000 1.067 164 S CB 0.187 63.421 63.200 0.056 0.000 0.864 164 S HN 0.375 nan 8.310 nan 0.000 0.494 165 P HA 0.213 nan 4.420 nan 0.000 0.277 165 P C 0.403 177.722 177.300 0.031 0.000 1.354 165 P CA -0.306 62.834 63.100 0.067 0.000 0.891 165 P CB 0.325 32.090 31.700 0.108 0.000 1.058 166 L N 2.553 123.788 121.223 0.019 0.000 2.131 166 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 166 L C 2.440 179.311 176.870 0.003 0.000 1.092 166 L CA 1.371 56.215 54.840 0.007 0.000 0.759 166 L CB -0.735 41.330 42.059 0.010 0.000 0.903 166 L HN 0.370 nan 8.230 nan 0.000 0.435 167 E N 1.224 121.431 120.200 0.011 0.000 2.401 167 E HA -0.212 4.138 4.350 -0.001 0.000 0.199 167 E C 1.395 177.983 176.600 -0.021 0.000 1.023 167 E CA 1.180 57.585 56.400 0.009 0.000 0.859 167 E CB 0.052 29.762 29.700 0.017 0.000 0.780 167 E HN 0.547 nan 8.360 nan 0.000 0.523 168 K N 0.437 120.802 120.400 -0.058 0.000 2.273 168 K HA 0.066 4.385 4.320 -0.001 0.000 0.206 168 K C 2.305 178.754 176.600 -0.251 0.000 1.072 168 K CA 0.863 57.059 56.287 -0.152 0.000 0.953 168 K CB 0.109 32.505 32.500 -0.174 0.000 1.043 168 K HN 0.087 nan 8.250 nan 0.000 0.477 169 V N 1.090 120.853 119.914 -0.251 0.000 2.913 169 V HA -0.210 3.909 4.120 -0.001 0.000 0.260 169 V C 2.470 178.508 176.094 -0.092 0.000 1.098 169 V CA 1.375 63.529 62.300 -0.243 0.000 1.121 169 V CB -1.672 30.060 31.823 -0.152 0.000 0.714 169 V HN 0.468 nan 8.190 nan 0.000 0.487 170 C N 0.145 119.417 119.300 -0.047 0.000 2.398 170 C HA -0.163 4.296 4.460 -0.001 0.000 0.279 170 C C 2.451 177.459 174.990 0.029 0.000 1.250 170 C CA 0.967 59.989 59.018 0.007 0.000 1.786 170 C CB -2.055 25.700 27.740 0.024 0.000 2.018 170 C HN 0.584 nan 8.230 nan 0.000 0.494 171 L N 0.429 121.651 121.223 -0.002 0.000 2.265 171 L HA -0.032 4.307 4.340 -0.001 0.000 0.215 171 L C 2.651 179.607 176.870 0.143 0.000 1.117 171 L CA 1.249 56.120 54.840 0.053 0.000 0.782 171 L CB -0.518 41.550 42.059 0.016 0.000 0.914 171 L HN 0.345 nan 8.230 nan 0.000 0.441 172 I N -0.080 120.553 120.570 0.105 0.000 2.756 172 I HA -0.138 4.031 4.170 -0.001 0.000 0.262 172 I C 2.411 178.721 176.117 0.322 0.000 1.225 172 I CA 0.902 62.322 61.300 0.199 0.000 1.472 172 I CB -0.423 37.644 38.000 0.112 0.000 1.094 172 I HN 0.220 nan 8.210 nan 0.000 0.454 173 G N -0.865 108.095 108.800 0.267 0.000 2.534 173 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.217 173 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.217 173 G C 1.220 176.425 174.900 0.508 0.000 1.128 173 G CA 0.969 46.250 45.100 0.303 0.000 0.784 173 G HN 0.498 nan 8.290 nan 0.000 0.542 174 C N -2.580 117.023 119.300 0.505 0.000 3.269 174 C HA 0.456 4.915 4.460 -0.001 0.000 0.227 174 C C 2.866 178.112 174.990 0.427 0.000 2.518 174 C CA 1.460 60.858 59.018 0.633 0.000 1.174 174 C CB -0.416 27.533 27.740 0.348 0.000 1.363 174 C HN 0.335 nan 8.230 nan 0.000 0.689 175 G N 0.385 109.332 108.800 0.245 0.000 2.421 175 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.216 175 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.216 175 G C 1.342 176.313 174.900 0.120 0.000 1.171 175 G CA 1.428 46.627 45.100 0.166 0.000 0.775 175 G HN 0.600 nan 8.290 nan 0.000 0.543 176 F N 2.377 122.341 119.950 0.023 0.000 2.051 176 F HA -0.111 4.415 4.527 -0.001 0.000 0.296 176 F C 2.920 178.673 175.800 -0.078 0.000 1.122 176 F CA 2.095 60.053 58.000 -0.072 0.000 1.201 176 F CB -0.466 38.425 39.000 -0.182 0.000 0.978 176 F HN 0.159 nan 8.300 nan 0.000 0.472 177 S N -0.327 115.271 115.700 -0.170 0.000 2.382 177 S HA -0.191 4.278 4.470 -0.001 0.000 0.228 177 S C 1.942 176.393 174.600 -0.248 0.000 1.027 177 S CA 1.662 59.667 58.200 -0.326 0.000 0.991 177 S CB -0.817 62.129 63.200 -0.423 0.000 0.823 177 S HN 0.508 nan 8.310 nan 0.000 0.469 178 T N 1.689 116.161 114.554 -0.138 0.000 2.652 178 T HA -0.076 4.274 4.350 -0.001 0.000 0.267 178 T C 2.084 176.717 174.700 -0.112 0.000 1.039 178 T CA 1.525 63.605 62.100 -0.035 0.000 1.153 178 T CB -0.884 68.088 68.868 0.174 0.000 0.863 178 T HN 0.564 nan 8.240 nan 0.000 0.428 179 G N -0.592 108.113 108.800 -0.159 0.000 2.394 179 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.215 179 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.215 179 G C 1.396 176.120 174.900 -0.293 0.000 1.165 179 G CA 0.460 45.443 45.100 -0.195 0.000 0.784 179 G HN 0.475 nan 8.290 nan 0.000 0.535 180 Y N 1.862 121.804 120.300 -0.596 0.000 2.097 180 Y HA -0.081 4.468 4.550 -0.001 0.000 0.282 180 Y C 2.869 178.563 175.900 -0.345 0.000 1.152 180 Y CA 1.795 59.544 58.100 -0.585 0.000 1.136 180 Y CB -0.563 37.241 38.460 -1.094 0.000 0.975 180 Y HN 0.142 nan 8.280 nan 0.000 0.498 181 G N -1.400 107.300 108.800 -0.167 0.000 2.440 181 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.218 181 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.218 181 G C 1.885 176.537 174.900 -0.412 0.000 1.154 181 G CA 1.134 45.928 45.100 -0.510 0.000 0.767 181 G HN 0.438 nan 8.290 nan 0.000 0.552 182 S N 0.926 116.468 115.700 -0.263 0.000 2.374 182 S HA -0.093 4.376 4.470 -0.001 0.000 0.227 182 S C 2.739 177.331 174.600 -0.012 0.000 1.037 182 S CA 1.424 59.567 58.200 -0.095 0.000 1.024 182 S CB -0.352 62.849 63.200 0.001 0.000 0.861 182 S HN 0.624 nan 8.310 nan 0.000 0.456 183 A N 0.705 123.372 122.820 -0.255 0.000 1.855 183 A HA 0.045 4.364 4.320 -0.001 0.000 0.213 183 A C 2.326 179.751 177.584 -0.266 0.000 1.195 183 A CA 1.323 53.196 52.037 -0.274 0.000 0.610 183 A CB -0.742 17.941 19.000 -0.529 0.000 0.837 183 A HN 0.342 nan 8.150 nan 0.000 0.444 184 V N -0.139 119.543 119.914 -0.386 0.000 2.591 184 V HA -0.100 4.019 4.120 -0.001 0.000 0.249 184 V C 2.411 178.362 176.094 -0.239 0.000 1.053 184 V CA 2.247 64.342 62.300 -0.341 0.000 1.068 184 V CB -0.363 31.196 31.823 -0.441 0.000 0.689 184 V HN 0.694 nan 8.190 nan 0.000 0.462 185 K N -0.603 119.632 120.400 -0.275 0.000 2.262 185 K HA 0.050 4.370 4.320 -0.001 0.000 0.200 185 K C 1.907 178.401 176.600 -0.176 0.000 1.058 185 K CA 0.708 56.846 56.287 -0.249 0.000 0.974 185 K CB 0.547 32.781 32.500 -0.442 0.000 0.910 185 K HN 0.212 nan 8.250 nan 0.000 0.484 186 V N 1.317 121.132 119.914 -0.165 0.000 2.300 186 V HA -0.028 4.091 4.120 -0.001 0.000 0.241 186 V C 2.393 178.476 176.094 -0.017 0.000 1.034 186 V CA 1.876 64.129 62.300 -0.079 0.000 1.021 186 V CB -0.361 31.428 31.823 -0.057 0.000 0.662 186 V HN 0.435 nan 8.190 nan 0.000 0.458 187 A N -0.949 121.881 122.820 0.017 0.000 1.929 187 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 187 A C 1.221 178.761 177.584 -0.073 0.000 1.176 187 A CA 1.064 53.120 52.037 0.033 0.000 0.628 187 A CB -0.401 18.653 19.000 0.089 0.000 0.816 187 A HN 0.613 nan 8.150 nan 0.000 0.444 188 K N -0.789 119.517 120.400 -0.157 0.000 3.653 188 K HA -0.105 4.214 4.320 -0.001 0.000 0.275 188 K C -0.481 175.863 176.600 -0.428 0.000 0.962 188 K CA 0.313 56.484 56.287 -0.194 0.000 0.773 188 K CB -2.052 30.411 32.500 -0.063 0.000 1.463 188 K HN 0.247 nan 8.250 nan 0.000 0.450 189 V N 1.469 120.982 119.914 -0.668 0.000 2.694 189 V HA -0.030 4.089 4.120 -0.001 0.000 0.306 189 V C 1.298 177.138 176.094 -0.422 0.000 1.054 189 V CA 0.768 62.459 62.300 -1.015 0.000 1.161 189 V CB 0.852 32.320 31.823 -0.591 0.000 0.916 189 V HN 0.568 nan 8.190 nan 0.000 0.490 190 T N 2.968 117.411 114.554 -0.186 0.000 2.929 190 T HA 0.425 4.775 4.350 -0.001 0.000 0.284 190 T C -0.271 174.458 174.700 0.048 0.000 1.014 190 T CA -0.875 61.245 62.100 0.033 0.000 1.051 190 T CB 1.137 70.109 68.868 0.173 0.000 1.028 190 T HN 0.615 nan 8.240 nan 0.000 0.485 191 Q N 0.454 120.272 119.800 0.030 0.000 2.283 191 Q HA 0.314 4.653 4.340 -0.001 0.000 0.301 191 Q C 1.430 177.460 176.000 0.050 0.000 1.063 191 Q CA 1.366 57.187 55.803 0.031 0.000 0.952 191 Q CB 0.322 29.073 28.738 0.022 0.000 1.166 191 Q HN 1.266 nan 8.270 nan 0.000 0.381 192 G N 1.864 110.694 108.800 0.050 0.000 2.179 192 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 192 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 192 G C 0.267 175.213 174.900 0.078 0.000 0.977 192 G CA 0.402 45.534 45.100 0.053 0.000 0.641 192 G HN 0.737 nan 8.290 nan 0.000 0.533 193 S N -0.777 114.997 115.700 0.125 0.000 2.655 193 S HA 0.719 5.189 4.470 -0.001 0.000 0.265 193 S C 0.071 174.771 174.600 0.167 0.000 1.240 193 S CA 0.431 58.743 58.200 0.186 0.000 0.986 193 S CB 1.878 65.314 63.200 0.393 0.000 0.985 193 S HN 0.533 nan 8.310 nan 0.000 0.562 194 T N 0.955 115.614 114.554 0.174 0.000 2.779 194 T HA 0.554 4.904 4.350 -0.001 0.000 0.280 194 T C -0.615 174.209 174.700 0.207 0.000 0.987 194 T CA -0.428 61.757 62.100 0.141 0.000 0.966 194 T CB 0.191 69.108 68.868 0.082 0.000 0.933 194 T HN 0.765 nan 8.240 nan 0.000 0.442 195 C N 2.728 122.152 119.300 0.206 0.000 2.529 195 C HA 0.947 5.406 4.460 -0.001 0.000 0.329 195 C C 0.383 175.492 174.990 0.197 0.000 1.194 195 C CA -0.823 58.367 59.018 0.287 0.000 1.779 195 C CB 0.838 28.779 27.740 0.337 0.000 2.322 195 C HN 1.000 nan 8.230 nan 0.000 0.500 196 A N 1.758 124.727 122.820 0.249 0.000 2.356 196 A HA 0.785 5.104 4.320 -0.001 0.000 0.310 196 A C -1.149 176.613 177.584 0.296 0.000 1.075 196 A CA -0.286 51.842 52.037 0.152 0.000 0.746 196 A CB 0.884 19.951 19.000 0.113 0.000 1.221 196 A HN 0.726 nan 8.150 nan 0.000 0.443 197 V N 2.853 122.846 119.914 0.133 0.000 2.350 197 V HA 0.377 4.497 4.120 -0.001 0.000 0.285 197 V C -1.168 174.980 176.094 0.090 0.000 1.014 197 V CA -0.235 62.196 62.300 0.218 0.000 0.831 197 V CB 0.773 32.652 31.823 0.092 0.000 1.000 197 V HN 0.719 nan 8.190 nan 0.000 0.433 198 F N 3.242 123.286 119.950 0.156 0.000 2.390 198 F HA 0.701 5.227 4.527 -0.001 0.000 0.361 198 F C 0.939 176.814 175.800 0.125 0.000 1.124 198 F CA 0.048 58.124 58.000 0.127 0.000 1.149 198 F CB 1.347 40.416 39.000 0.116 0.000 1.160 198 F HN 0.753 nan 8.300 nan 0.000 0.501 199 G N 4.186 113.120 108.800 0.223 0.000 3.434 199 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.686 199 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.686 199 G C -0.797 174.185 174.900 0.137 0.000 1.099 199 G CA -1.097 44.110 45.100 0.180 0.000 0.931 199 G HN 0.673 nan 8.290 nan 0.000 0.520 200 L N 2.673 123.971 121.223 0.125 0.000 3.094 200 L HA 0.456 4.795 4.340 -0.001 0.000 0.254 200 L C 1.615 178.539 176.870 0.090 0.000 1.298 200 L CA 0.052 54.959 54.840 0.112 0.000 1.050 200 L CB 0.227 42.377 42.059 0.152 0.000 1.420 200 L HN 0.754 nan 8.230 nan 0.000 0.548 201 G N -0.475 108.373 108.800 0.081 0.000 2.508 201 G HA2 0.316 4.275 3.960 -0.001 0.000 0.278 201 G HA3 0.316 4.275 3.960 -0.001 0.000 0.278 201 G C 1.078 176.015 174.900 0.062 0.000 1.389 201 G CA 0.207 45.345 45.100 0.064 0.000 1.050 201 G HN 0.254 nan 8.290 nan 0.000 0.522 202 G N -1.336 107.497 108.800 0.055 0.000 2.469 202 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.219 202 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.219 202 G C 1.612 176.551 174.900 0.065 0.000 1.150 202 G CA 1.600 46.738 45.100 0.063 0.000 0.763 202 G HN 0.426 nan 8.290 nan 0.000 0.561 203 V N 1.341 121.290 119.914 0.058 0.000 2.323 203 V HA 0.017 4.136 4.120 -0.001 0.000 0.244 203 V C 3.142 179.246 176.094 0.017 0.000 1.041 203 V CA 1.763 64.089 62.300 0.043 0.000 1.025 203 V CB -1.141 30.720 31.823 0.064 0.000 0.656 203 V HN 0.416 nan 8.190 nan 0.000 0.451 204 G N 0.207 109.032 108.800 0.041 0.000 2.440 204 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 204 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 204 G C 1.611 176.514 174.900 0.005 0.000 1.154 204 G CA 1.021 46.139 45.100 0.031 0.000 0.767 204 G HN 0.458 nan 8.290 nan 0.000 0.552 205 L N 0.807 122.052 121.223 0.037 0.000 2.083 205 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 205 L C 3.166 180.064 176.870 0.047 0.000 1.083 205 L CA 1.236 56.105 54.840 0.050 0.000 0.752 205 L CB -0.295 41.810 42.059 0.077 0.000 0.899 205 L HN 0.185 nan 8.230 nan 0.000 0.433 206 S N -0.673 115.045 115.700 0.031 0.000 2.383 206 S HA -0.118 4.351 4.470 -0.001 0.000 0.227 206 S C 2.056 176.588 174.600 -0.113 0.000 1.026 206 S CA 0.953 59.148 58.200 -0.009 0.000 0.981 206 S CB -0.172 62.964 63.200 -0.107 0.000 0.818 206 S HN 0.157 nan 8.310 nan 0.000 0.472 207 V N 2.262 122.066 119.914 -0.183 0.000 2.287 207 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 207 V C 2.081 177.990 176.094 -0.308 0.000 1.053 207 V CA 1.598 63.680 62.300 -0.365 0.000 1.027 207 V CB -0.674 30.862 31.823 -0.480 0.000 0.646 207 V HN 0.443 nan 8.190 nan 0.000 0.447 208 I N -0.788 119.688 120.570 -0.156 0.000 2.179 208 I HA -0.328 3.841 4.170 -0.001 0.000 0.242 208 I C 2.559 178.658 176.117 -0.030 0.000 1.088 208 I CA 1.898 63.148 61.300 -0.084 0.000 1.357 208 I CB -0.314 37.676 38.000 -0.018 0.000 1.051 208 I HN 0.272 nan 8.210 nan 0.000 0.409 209 M N 0.140 119.770 119.600 0.050 0.000 2.106 209 M HA -0.204 4.275 4.480 -0.001 0.000 0.259 209 M C 2.355 178.742 176.300 0.146 0.000 1.068 209 M CA 2.236 57.640 55.300 0.174 0.000 1.100 209 M CB -1.002 31.800 32.600 0.335 0.000 1.351 209 M HN 0.412 nan 8.290 nan 0.000 0.404 210 G N -0.736 108.028 108.800 -0.061 0.000 2.408 210 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.217 210 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.217 210 G C 1.497 176.202 174.900 -0.325 0.000 1.150 210 G CA 0.927 45.735 45.100 -0.487 0.000 0.776 210 G HN 0.474 nan 8.290 nan 0.000 0.542 211 C N 0.139 119.293 119.300 -0.243 0.000 2.429 211 C HA 0.049 4.508 4.460 -0.001 0.000 0.277 211 C C 2.748 177.692 174.990 -0.076 0.000 1.262 211 C CA 1.229 60.151 59.018 -0.161 0.000 1.733 211 C CB -0.589 27.081 27.740 -0.116 0.000 2.010 211 C HN 0.605 nan 8.230 nan 0.000 0.483 212 K N 1.406 121.787 120.400 -0.032 0.000 2.057 212 K HA -0.110 4.210 4.320 -0.001 0.000 0.207 212 K C 2.070 178.686 176.600 0.028 0.000 1.049 212 K CA 1.662 57.958 56.287 0.016 0.000 0.931 212 K CB -0.340 32.188 32.500 0.047 0.000 0.714 212 K HN 0.363 nan 8.250 nan 0.000 0.440 213 A N 0.870 123.715 122.820 0.041 0.000 1.933 213 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 213 A C 2.261 179.847 177.584 0.004 0.000 1.175 213 A CA 1.796 53.875 52.037 0.071 0.000 0.628 213 A CB -0.771 18.319 19.000 0.151 0.000 0.814 213 A HN 0.498 nan 8.150 nan 0.000 0.444 214 A N -1.888 120.892 122.820 -0.067 0.000 2.206 214 A HA 0.391 4.710 4.320 -0.001 0.000 0.211 214 A C 1.783 179.345 177.584 -0.036 0.000 1.158 214 A CA 1.274 53.264 52.037 -0.079 0.000 0.761 214 A CB -0.887 18.021 19.000 -0.155 0.000 0.801 214 A HN 1.940 nan 8.150 nan 0.000 0.473 215 G N -1.764 107.029 108.800 -0.012 0.000 2.132 215 G HA2 0.130 4.090 3.960 -0.001 0.000 0.228 215 G HA3 0.130 4.090 3.960 -0.001 0.000 0.228 215 G C 0.377 175.288 174.900 0.018 0.000 1.000 215 G CA 0.223 45.329 45.100 0.009 0.000 0.693 215 G HN 1.593 nan 8.290 nan 0.000 0.515 216 A N -0.227 122.602 122.820 0.016 0.000 2.565 216 A HA 0.676 4.995 4.320 -0.001 0.000 0.237 216 A C 1.719 179.331 177.584 0.046 0.000 1.053 216 A CA 1.163 53.228 52.037 0.047 0.000 0.755 216 A CB 0.366 19.401 19.000 0.058 0.000 0.980 216 A HN 1.856 nan 8.150 nan 0.000 0.506 217 A N 3.112 125.965 122.820 0.055 0.000 1.970 217 A HA 0.140 4.460 4.320 -0.001 0.000 0.216 217 A C 1.222 178.829 177.584 0.038 0.000 1.170 217 A CA 0.912 52.973 52.037 0.041 0.000 0.645 217 A CB 0.045 19.069 19.000 0.040 0.000 0.816 217 A HN 0.786 nan 8.150 nan 0.000 0.447 218 R N -1.136 119.394 120.500 0.049 0.000 2.628 218 R HA 0.696 5.036 4.340 -0.001 0.000 0.288 218 R C -1.785 174.543 176.300 0.048 0.000 0.980 218 R CA -0.338 55.785 56.100 0.038 0.000 0.891 218 R CB 1.872 32.192 30.300 0.033 0.000 1.188 218 R HN 0.218 nan 8.270 nan 0.000 0.450 219 I N 4.425 125.011 120.570 0.026 0.000 2.497 219 I HA 0.345 4.514 4.170 -0.001 0.000 0.284 219 I C -0.607 175.504 176.117 -0.010 0.000 1.060 219 I CA -0.447 60.870 61.300 0.028 0.000 1.071 219 I CB 1.839 39.849 38.000 0.018 0.000 1.216 219 I HN 0.428 nan 8.210 nan 0.000 0.442 220 I N 5.453 126.013 120.570 -0.017 0.000 2.312 220 I HA 0.402 4.572 4.170 -0.001 0.000 0.290 220 I C 0.902 176.946 176.117 -0.122 0.000 1.008 220 I CA -0.311 60.939 61.300 -0.084 0.000 1.226 220 I CB 1.281 39.225 38.000 -0.094 0.000 1.371 220 I HN 0.598 nan 8.210 nan 0.000 0.468 221 G N 5.683 114.389 108.800 -0.156 0.000 2.372 221 G HA2 0.532 4.492 3.960 -0.001 0.000 0.283 221 G HA3 0.532 4.492 3.960 -0.001 0.000 0.283 221 G C -0.628 174.146 174.900 -0.211 0.000 1.177 221 G CA -0.252 44.763 45.100 -0.142 0.000 0.842 221 G HN 0.372 nan 8.290 nan 0.000 0.503 222 V N 3.174 122.976 119.914 -0.187 0.000 2.443 222 V HA 0.510 4.629 4.120 -0.001 0.000 0.293 222 V C -0.850 175.275 176.094 0.053 0.000 1.021 222 V CA -0.715 61.467 62.300 -0.197 0.000 0.848 222 V CB 1.647 33.065 31.823 -0.675 0.000 0.998 222 V HN 0.798 nan 8.190 nan 0.000 0.424 223 D N 2.630 123.190 120.400 0.266 0.000 2.736 223 D HA 0.370 5.009 4.640 -0.001 0.000 0.223 223 D C 0.623 177.046 176.300 0.206 0.000 1.231 223 D CA -0.483 53.665 54.000 0.248 0.000 0.818 223 D CB 2.613 43.569 40.800 0.260 0.000 1.587 223 D HN 0.486 nan 8.370 nan 0.000 0.463 224 I N -0.135 120.505 120.570 0.117 0.000 3.111 224 I HA 0.160 4.329 4.170 -0.001 0.000 0.272 224 I C 0.614 176.715 176.117 -0.026 0.000 1.268 224 I CA 0.193 61.536 61.300 0.072 0.000 1.467 224 I CB -0.113 37.933 38.000 0.077 0.000 1.087 224 I HN -0.036 nan 8.210 nan 0.000 0.467 225 N N 2.857 121.503 118.700 -0.089 0.000 2.609 225 N HA 0.096 4.836 4.740 -0.001 0.000 0.234 225 N C 0.989 176.215 175.510 -0.473 0.000 1.001 225 N CA -0.410 52.530 53.050 -0.182 0.000 0.926 225 N CB 0.916 39.345 38.487 -0.096 0.000 1.130 225 N HN 0.402 nan 8.380 nan 0.000 0.510 226 K N 1.744 121.776 120.400 -0.613 0.000 2.281 226 K HA -0.127 4.193 4.320 -0.001 0.000 0.203 226 K C -0.023 176.148 176.600 -0.714 0.000 1.046 226 K CA 1.193 56.804 56.287 -1.127 0.000 0.938 226 K CB 0.180 32.355 32.500 -0.543 0.000 0.737 226 K HN 0.230 nan 8.250 nan 0.000 0.458 227 D N 1.381 121.570 120.400 -0.352 0.000 2.309 227 D HA -0.095 4.544 4.640 -0.001 0.000 0.212 227 D C 1.291 177.520 176.300 -0.119 0.000 0.968 227 D CA 0.854 54.752 54.000 -0.170 0.000 0.882 227 D CB 0.096 40.840 40.800 -0.092 0.000 0.918 227 D HN 0.250 nan 8.370 nan 0.000 0.503 228 K N -0.027 120.269 120.400 -0.174 0.000 2.418 228 K HA 0.018 4.338 4.320 -0.001 0.000 0.195 228 K C 1.566 178.268 176.600 0.170 0.000 1.035 228 K CA 0.034 56.320 56.287 -0.002 0.000 1.003 228 K CB -0.115 32.401 32.500 0.027 0.000 0.793 228 K HN 0.177 nan 8.250 nan 0.000 0.494 229 F N 1.421 121.385 119.950 0.024 0.000 2.146 229 F HA -0.029 4.497 4.527 -0.001 0.000 0.298 229 F C 2.458 178.270 175.800 0.021 0.000 1.096 229 F CA 0.306 58.318 58.000 0.020 0.000 1.275 229 F CB -1.332 37.679 39.000 0.019 0.000 1.008 229 F HN -0.024 nan 8.300 nan 0.000 0.480 230 A N 0.122 123.070 122.820 0.213 0.000 1.883 230 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 230 A C 2.254 179.897 177.584 0.099 0.000 1.186 230 A CA 2.238 54.351 52.037 0.127 0.000 0.624 230 A CB -0.751 18.300 19.000 0.084 0.000 0.822 230 A HN 0.235 nan 8.150 nan 0.000 0.444 231 K N 0.129 120.587 120.400 0.095 0.000 2.097 231 K HA 0.035 4.354 4.320 -0.001 0.000 0.206 231 K C 1.976 178.627 176.600 0.085 0.000 1.049 231 K CA 1.615 57.950 56.287 0.080 0.000 0.933 231 K CB -0.616 31.927 32.500 0.072 0.000 0.717 231 K HN 0.329 nan 8.250 nan 0.000 0.442 232 A N 1.039 123.924 122.820 0.108 0.000 1.883 232 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 232 A C 2.005 179.624 177.584 0.059 0.000 1.186 232 A CA 2.074 54.165 52.037 0.089 0.000 0.624 232 A CB -0.517 18.550 19.000 0.113 0.000 0.822 232 A HN 0.391 nan 8.150 nan 0.000 0.444 233 K N -0.540 119.896 120.400 0.059 0.000 2.057 233 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 233 K C 2.005 178.630 176.600 0.042 0.000 1.049 233 K CA 1.545 57.854 56.287 0.036 0.000 0.931 233 K CB -0.225 32.295 32.500 0.034 0.000 0.714 233 K HN 0.621 nan 8.250 nan 0.000 0.440 234 E N 0.382 120.613 120.200 0.051 0.000 2.097 234 E HA -0.194 4.155 4.350 -0.001 0.000 0.196 234 E C 1.781 178.414 176.600 0.054 0.000 1.000 234 E CA 1.793 58.223 56.400 0.049 0.000 0.804 234 E CB -0.070 29.661 29.700 0.051 0.000 0.740 234 E HN 0.262 nan 8.360 nan 0.000 0.454 235 V N -3.949 116.002 119.914 0.062 0.000 3.649 235 V HA 0.410 4.529 4.120 -0.001 0.000 0.275 235 V C 1.140 177.274 176.094 0.065 0.000 1.281 235 V CA 0.691 63.035 62.300 0.074 0.000 1.143 235 V CB 0.463 32.340 31.823 0.091 0.000 0.892 235 V HN 0.307 nan 8.190 nan 0.000 0.441 236 G N -0.625 108.203 108.800 0.047 0.000 2.935 236 G HA2 0.124 4.083 3.960 -0.001 0.000 0.213 236 G HA3 0.124 4.083 3.960 -0.001 0.000 0.213 236 G C 0.409 175.320 174.900 0.019 0.000 0.984 236 G CA -0.026 45.096 45.100 0.036 0.000 0.790 236 G HN 1.294 nan 8.290 nan 0.000 0.538 237 A N 1.231 124.057 122.820 0.011 0.000 2.520 237 A HA 0.553 4.872 4.320 -0.001 0.000 0.245 237 A C 1.632 179.205 177.584 -0.018 0.000 1.072 237 A CA 1.565 53.595 52.037 -0.012 0.000 0.761 237 A CB 0.253 19.235 19.000 -0.030 0.000 1.004 237 A HN 1.191 nan 8.150 nan 0.000 0.499 238 T N -0.373 114.167 114.554 -0.023 0.000 3.054 238 T HA 0.181 4.531 4.350 -0.001 0.000 0.259 238 T C 0.360 175.035 174.700 -0.043 0.000 1.092 238 T CA 0.887 62.974 62.100 -0.021 0.000 1.121 238 T CB -0.275 68.588 68.868 -0.008 0.000 0.912 238 T HN 0.846 nan 8.240 nan 0.000 0.489 239 E N -0.736 119.418 120.200 -0.077 0.000 2.390 239 E HA 0.541 4.890 4.350 -0.001 0.000 0.280 239 E C -1.864 174.603 176.600 -0.221 0.000 0.992 239 E CA -1.103 55.224 56.400 -0.121 0.000 0.790 239 E CB 1.194 30.841 29.700 -0.088 0.000 1.248 239 E HN 0.092 nan 8.360 nan 0.000 0.447 240 C N 1.178 120.259 119.300 -0.366 0.000 2.563 240 C HA 0.757 5.216 4.460 -0.001 0.000 0.314 240 C C -0.364 174.227 174.990 -0.666 0.000 1.199 240 C CA -0.519 58.068 59.018 -0.718 0.000 1.564 240 C CB 1.229 28.137 27.740 -1.387 0.000 2.173 240 C HN 0.588 nan 8.230 nan 0.000 0.485 241 V N 1.429 121.050 119.914 -0.487 0.000 2.709 241 V HA 0.702 4.821 4.120 -0.001 0.000 0.308 241 V C -0.893 175.300 176.094 0.164 0.000 1.062 241 V CA -0.428 61.818 62.300 -0.090 0.000 0.901 241 V CB 1.923 33.711 31.823 -0.059 0.000 1.003 241 V HN 0.817 nan 8.190 nan 0.000 0.425 242 N N 4.579 123.527 118.700 0.413 0.000 2.476 242 N HA 0.556 5.295 4.740 -0.001 0.000 0.257 242 N C -2.006 173.730 175.510 0.377 0.000 0.970 242 N CA -2.396 50.907 53.050 0.422 0.000 0.938 242 N CB 2.202 40.922 38.487 0.389 0.000 1.144 242 N HN 0.395 nan 8.380 nan 0.000 0.500 243 P HA -0.113 nan 4.420 nan 0.000 0.221 243 P C 0.582 178.047 177.300 0.276 0.000 1.145 243 P CA 1.290 64.545 63.100 0.259 0.000 0.795 243 P CB 0.334 32.133 31.700 0.166 0.000 0.775 244 Q N -0.909 119.011 119.800 0.199 0.000 2.369 244 Q HA -0.108 4.232 4.340 -0.001 0.000 0.206 244 Q C 0.996 177.051 176.000 0.092 0.000 0.963 244 Q CA 0.782 56.661 55.803 0.128 0.000 0.894 244 Q CB -0.409 28.379 28.738 0.083 0.000 0.965 244 Q HN 0.307 nan 8.270 nan 0.000 0.475 245 D N -0.654 119.798 120.400 0.087 0.000 2.363 245 D HA -0.023 4.616 4.640 -0.001 0.000 0.220 245 D C -0.487 175.615 176.300 -0.331 0.000 0.994 245 D CA 0.756 54.659 54.000 -0.162 0.000 0.890 245 D CB 0.205 40.808 40.800 -0.328 0.000 0.906 245 D HN 0.170 nan 8.370 nan 0.000 0.530 246 Y N -0.272 120.049 120.300 0.037 0.000 2.468 246 Y HA 0.316 4.866 4.550 -0.001 0.000 0.342 246 Y C 1.381 177.296 175.900 0.026 0.000 1.021 246 Y CA -0.855 57.262 58.100 0.029 0.000 1.079 246 Y CB 1.677 40.154 38.460 0.029 0.000 1.226 246 Y HN -0.413 nan 8.280 nan 0.000 0.460 247 K N 1.144 121.645 120.400 0.167 0.000 2.400 247 K HA 0.048 4.367 4.320 -0.001 0.000 0.194 247 K C -0.159 176.501 176.600 0.100 0.000 1.033 247 K CA 0.444 56.793 56.287 0.102 0.000 1.021 247 K CB 0.232 32.771 32.500 0.065 0.000 0.808 247 K HN 0.535 nan 8.250 nan 0.000 0.505 248 K N 0.923 121.401 120.400 0.129 0.000 2.238 248 K HA 0.420 4.739 4.320 -0.001 0.000 0.239 248 K C -2.957 173.679 176.600 0.059 0.000 0.987 248 K CA -2.387 53.945 56.287 0.074 0.000 0.857 248 K CB 0.694 33.224 32.500 0.050 0.000 1.154 248 K HN -0.345 nan 8.250 nan 0.000 0.439 249 P HA 0.003 nan 4.420 nan 0.000 0.266 249 P C 0.449 177.742 177.300 -0.013 0.000 1.195 249 P CA -0.326 62.786 63.100 0.020 0.000 0.768 249 P CB 0.355 32.059 31.700 0.008 0.000 0.838 250 I N 2.447 123.019 120.570 0.003 0.000 2.361 250 I HA -0.256 3.913 4.170 -0.001 0.000 0.251 250 I C 2.181 178.287 176.117 -0.018 0.000 1.133 250 I CA 1.483 62.756 61.300 -0.044 0.000 1.413 250 I CB -0.663 37.357 38.000 0.034 0.000 1.073 250 I HN 0.432 nan 8.210 nan 0.000 0.424 251 Q N 0.141 119.958 119.800 0.028 0.000 2.124 251 Q HA -0.267 4.073 4.340 -0.001 0.000 0.202 251 Q C 1.813 177.793 176.000 -0.034 0.000 0.977 251 Q CA 1.947 57.759 55.803 0.014 0.000 0.850 251 Q CB -0.733 27.994 28.738 -0.019 0.000 0.901 251 Q HN 0.609 nan 8.270 nan 0.000 0.429 252 E N 0.545 120.718 120.200 -0.046 0.000 2.072 252 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 252 E C 2.259 178.813 176.600 -0.076 0.000 0.985 252 E CA 1.331 57.699 56.400 -0.053 0.000 0.801 252 E CB 0.075 29.752 29.700 -0.038 0.000 0.750 252 E HN 0.188 nan 8.360 nan 0.000 0.452 253 V N 1.498 121.336 119.914 -0.128 0.000 2.287 253 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 253 V C 2.325 178.326 176.094 -0.156 0.000 1.053 253 V CA 1.630 63.806 62.300 -0.208 0.000 1.027 253 V CB -0.438 31.083 31.823 -0.503 0.000 0.646 253 V HN 0.276 nan 8.190 nan 0.000 0.447 254 L N -0.567 120.578 121.223 -0.130 0.000 2.093 254 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 254 L C 2.601 179.436 176.870 -0.058 0.000 1.085 254 L CA 1.817 56.606 54.840 -0.086 0.000 0.755 254 L CB -0.894 41.142 42.059 -0.037 0.000 0.904 254 L HN 0.351 nan 8.230 nan 0.000 0.435 255 T N -1.091 113.429 114.554 -0.056 0.000 2.746 255 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 255 T C 1.830 176.501 174.700 -0.048 0.000 1.039 255 T CA 1.246 63.313 62.100 -0.056 0.000 1.142 255 T CB -0.105 68.725 68.868 -0.063 0.000 0.866 255 T HN 0.318 nan 8.240 nan 0.000 0.444 256 E N 1.258 121.431 120.200 -0.047 0.000 2.028 256 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 256 E C 2.236 178.819 176.600 -0.027 0.000 0.988 256 E CA 1.121 57.501 56.400 -0.033 0.000 0.799 256 E CB -0.301 29.382 29.700 -0.028 0.000 0.755 256 E HN 0.485 nan 8.360 nan 0.000 0.447 257 M N 0.728 120.306 119.600 -0.036 0.000 2.106 257 M HA -0.174 4.306 4.480 -0.001 0.000 0.259 257 M C 2.130 178.419 176.300 -0.019 0.000 1.068 257 M CA 2.106 57.389 55.300 -0.028 0.000 1.100 257 M CB -0.259 32.313 32.600 -0.046 0.000 1.351 257 M HN 0.082 nan 8.290 nan 0.000 0.404 258 S N -0.926 114.761 115.700 -0.022 0.000 2.597 258 S HA 0.130 4.599 4.470 -0.001 0.000 0.224 258 S C 0.287 174.882 174.600 -0.008 0.000 0.955 258 S CA -0.453 57.741 58.200 -0.010 0.000 0.933 258 S CB -0.405 62.789 63.200 -0.011 0.000 0.788 258 S HN 0.496 nan 8.310 nan 0.000 0.488 259 N N 1.479 120.171 118.700 -0.012 0.000 2.725 259 N HA -0.175 4.564 4.740 -0.001 0.000 0.251 259 N C 0.720 176.219 175.510 -0.017 0.000 1.031 259 N CA 1.048 54.093 53.050 -0.010 0.000 0.720 259 N CB -1.674 36.814 38.487 0.002 0.000 0.930 259 N HN 1.044 nan 8.380 nan 0.000 0.543 260 G N -2.058 106.720 108.800 -0.036 0.000 2.198 260 G HA2 0.332 4.292 3.960 -0.001 0.000 0.156 260 G HA3 0.332 4.292 3.960 -0.001 0.000 0.156 260 G C 0.300 175.142 174.900 -0.097 0.000 1.012 260 G CA 0.373 45.437 45.100 -0.060 0.000 0.692 260 G HN 1.474 nan 8.290 nan 0.000 0.492 261 G N -1.822 106.928 108.800 -0.082 0.000 2.465 261 G HA2 0.502 4.461 3.960 -0.001 0.000 0.681 261 G HA3 0.502 4.461 3.960 -0.001 0.000 0.681 261 G C -0.046 174.802 174.900 -0.086 0.000 1.340 261 G CA 0.146 45.181 45.100 -0.108 0.000 0.884 261 G HN 1.886 nan 8.290 nan 0.000 0.650 262 V N -0.809 119.061 119.914 -0.073 0.000 2.953 262 V HA 0.583 4.702 4.120 -0.001 0.000 0.304 262 V C 1.140 177.176 176.094 -0.097 0.000 1.073 262 V CA 0.627 62.904 62.300 -0.037 0.000 1.064 262 V CB 1.562 33.397 31.823 0.019 0.000 1.047 262 V HN 0.724 nan 8.190 nan 0.000 0.478 263 D N 1.160 121.511 120.400 -0.082 0.000 2.117 263 D HA 0.046 4.685 4.640 -0.001 0.000 0.198 263 D C -0.059 175.760 176.300 -0.801 0.000 0.982 263 D CA 1.994 55.782 54.000 -0.354 0.000 0.828 263 D CB 0.062 40.693 40.800 -0.283 0.000 0.967 263 D HN 0.576 nan 8.370 nan 0.000 0.464 264 F N -0.101 119.854 119.950 0.008 0.000 2.561 264 F HA 0.241 4.767 4.527 -0.001 0.000 0.313 264 F C 0.032 175.736 175.800 -0.160 0.000 1.126 264 F CA -1.019 56.912 58.000 -0.115 0.000 0.918 264 F CB 2.069 41.051 39.000 -0.030 0.000 1.199 264 F HN -0.312 nan 8.300 nan 0.000 0.444 265 S N 1.633 117.210 115.700 -0.204 0.000 2.600 265 S HA 0.890 5.360 4.470 -0.001 0.000 0.300 265 S C -1.387 172.961 174.600 -0.419 0.000 1.087 265 S CA -0.689 57.453 58.200 -0.097 0.000 0.965 265 S CB 1.851 65.088 63.200 0.063 0.000 1.089 265 S HN 0.332 nan 8.310 nan 0.000 0.496 266 F N 0.440 120.538 119.950 0.247 0.000 2.557 266 F HA 0.471 4.997 4.527 -0.001 0.000 0.316 266 F C 0.133 176.072 175.800 0.232 0.000 1.141 266 F CA -0.625 57.492 58.000 0.193 0.000 0.922 266 F CB 1.946 41.034 39.000 0.146 0.000 1.194 266 F HN 0.610 nan 8.300 nan 0.000 0.443 267 E N 2.944 123.308 120.200 0.272 0.000 2.115 267 E HA 0.429 4.779 4.350 -0.001 0.000 0.282 267 E C -0.813 175.924 176.600 0.227 0.000 0.987 267 E CA -0.129 56.392 56.400 0.202 0.000 0.797 267 E CB 1.634 31.378 29.700 0.073 0.000 1.086 267 E HN 0.522 nan 8.360 nan 0.000 0.397 268 V N 6.506 126.567 119.914 0.245 0.000 2.771 268 V HA 0.224 4.344 4.120 -0.001 0.000 0.355 268 V C 0.671 176.869 176.094 0.174 0.000 1.289 268 V CA -0.067 62.349 62.300 0.193 0.000 1.231 268 V CB -0.403 31.523 31.823 0.171 0.000 1.396 268 V HN 0.615 nan 8.190 nan 0.000 0.628 269 I N 0.303 120.976 120.570 0.170 0.000 3.746 269 I HA 0.595 4.764 4.170 -0.001 0.000 0.262 269 I C 1.540 177.756 176.117 0.164 0.000 1.153 269 I CA 0.689 62.087 61.300 0.163 0.000 1.395 269 I CB 0.643 38.743 38.000 0.165 0.000 1.589 269 I HN 0.410 nan 8.210 nan 0.000 0.441 270 G N 2.425 111.302 108.800 0.128 0.000 2.337 270 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.134 270 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.134 270 G C -0.261 174.668 174.900 0.048 0.000 1.052 270 G CA -0.674 44.482 45.100 0.093 0.000 0.737 270 G HN 0.200 nan 8.290 nan 0.000 0.485 271 R N -0.494 120.037 120.500 0.052 0.000 2.599 271 R HA 0.617 4.956 4.340 -0.001 0.000 0.295 271 R C 1.592 177.907 176.300 0.025 0.000 0.963 271 R CA -0.972 55.149 56.100 0.035 0.000 0.883 271 R CB 1.341 31.672 30.300 0.051 0.000 1.171 271 R HN 0.098 nan 8.270 nan 0.000 0.450 272 L N 1.619 122.853 121.223 0.017 0.000 2.042 272 L HA -0.269 4.070 4.340 -0.001 0.000 0.210 272 L C 1.934 178.820 176.870 0.028 0.000 1.076 272 L CA 1.567 56.421 54.840 0.023 0.000 0.749 272 L CB -0.426 41.643 42.059 0.016 0.000 0.893 272 L HN 0.758 nan 8.230 nan 0.000 0.432 273 D N -0.622 119.788 120.400 0.017 0.000 2.117 273 D HA -0.187 4.452 4.640 -0.001 0.000 0.198 273 D C 1.910 178.192 176.300 -0.031 0.000 0.982 273 D CA 1.950 55.952 54.000 0.003 0.000 0.828 273 D CB -0.877 39.931 40.800 0.012 0.000 0.967 273 D HN 0.380 nan 8.370 nan 0.000 0.464 274 T N -1.943 112.591 114.554 -0.032 0.000 2.995 274 T HA 0.015 4.364 4.350 -0.001 0.000 0.269 274 T C 2.176 176.745 174.700 -0.219 0.000 1.091 274 T CA 0.627 62.648 62.100 -0.132 0.000 1.128 274 T CB -0.396 68.456 68.868 -0.027 0.000 0.891 274 T HN 0.077 nan 8.240 nan 0.000 0.492 275 M N 0.736 120.302 119.600 -0.055 0.000 2.132 275 M HA -0.013 4.466 4.480 -0.001 0.000 0.263 275 M C 2.371 178.693 176.300 0.037 0.000 1.065 275 M CA 1.182 56.516 55.300 0.055 0.000 1.122 275 M CB -0.371 32.332 32.600 0.173 0.000 1.365 275 M HN 0.152 nan 8.290 nan 0.000 0.411 276 V N -0.527 119.377 119.914 -0.018 0.000 2.379 276 V HA -0.195 3.924 4.120 -0.001 0.000 0.245 276 V C 2.267 178.216 176.094 -0.241 0.000 1.044 276 V CA 1.997 64.220 62.300 -0.127 0.000 1.036 276 V CB -0.913 30.874 31.823 -0.059 0.000 0.664 276 V HN 0.463 nan 8.190 nan 0.000 0.453 277 T N 0.625 115.043 114.554 -0.228 0.000 2.720 277 T HA -0.201 4.148 4.350 -0.001 0.000 0.268 277 T C 2.043 176.500 174.700 -0.405 0.000 1.037 277 T CA 1.793 63.735 62.100 -0.262 0.000 1.144 277 T CB -0.394 68.348 68.868 -0.209 0.000 0.864 277 T HN 0.566 nan 8.240 nan 0.000 0.444 278 A N 0.951 123.388 122.820 -0.639 0.000 1.930 278 A HA 0.023 4.342 4.320 -0.001 0.000 0.217 278 A C 2.220 179.604 177.584 -0.334 0.000 1.175 278 A CA 1.179 52.836 52.037 -0.633 0.000 0.627 278 A CB -0.728 17.904 19.000 -0.614 0.000 0.815 278 A HN 0.417 nan 8.150 nan 0.000 0.443 279 L N 0.157 121.129 121.223 -0.418 0.000 2.017 279 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 279 L C 2.499 179.122 176.870 -0.412 0.000 1.073 279 L CA 2.683 57.177 54.840 -0.577 0.000 0.745 279 L CB -0.679 40.707 42.059 -1.122 0.000 0.894 279 L HN 0.289 nan 8.230 nan 0.000 0.432 280 S N -0.949 114.547 115.700 -0.341 0.000 2.382 280 S HA -0.226 4.243 4.470 -0.001 0.000 0.228 280 S C 2.113 176.607 174.600 -0.178 0.000 1.027 280 S CA 1.329 59.384 58.200 -0.242 0.000 0.991 280 S CB -1.054 62.034 63.200 -0.186 0.000 0.823 280 S HN 0.828 nan 8.310 nan 0.000 0.469 281 C N 1.784 121.004 119.300 -0.133 0.000 2.500 281 C HA 0.287 4.746 4.460 -0.001 0.000 0.273 281 C C 1.634 176.572 174.990 -0.087 0.000 1.428 281 C CA -1.191 57.793 59.018 -0.058 0.000 1.766 281 C CB -2.326 25.461 27.740 0.079 0.000 1.817 281 C HN 0.683 nan 8.230 nan 0.000 0.543 282 C N 1.260 120.474 119.300 -0.144 0.000 2.534 282 C HA 0.404 4.863 4.460 -0.001 0.000 0.385 282 C C 0.605 175.450 174.990 -0.241 0.000 1.264 282 C CA -0.567 58.343 59.018 -0.181 0.000 2.342 282 C CB 0.061 27.678 27.740 -0.206 0.000 2.564 282 C HN 0.680 nan 8.230 nan 0.000 0.603 283 Q N 2.043 121.659 119.800 -0.307 0.000 2.286 283 Q HA -0.008 4.331 4.340 -0.001 0.000 0.290 283 Q C 1.448 177.175 176.000 -0.455 0.000 1.049 283 Q CA 0.998 56.538 55.803 -0.438 0.000 0.923 283 Q CB 0.720 29.018 28.738 -0.732 0.000 1.183 283 Q HN 1.035 nan 8.270 nan 0.000 0.383 284 E N 3.225 123.213 120.200 -0.353 0.000 2.204 284 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 284 E C 0.907 177.354 176.600 -0.255 0.000 0.990 284 E CA 1.284 57.524 56.400 -0.267 0.000 0.821 284 E CB 0.030 29.613 29.700 -0.195 0.000 0.750 284 E HN 0.578 nan 8.360 nan 0.000 0.477 285 A N 0.454 123.072 122.820 -0.338 0.000 2.014 285 A HA 0.056 4.376 4.320 -0.001 0.000 0.210 285 A C 1.135 178.647 177.584 -0.120 0.000 1.188 285 A CA 0.680 52.598 52.037 -0.198 0.000 0.731 285 A CB -0.161 18.771 19.000 -0.115 0.000 0.858 285 A HN 0.549 nan 8.150 nan 0.000 0.464 286 Y N -3.123 117.112 120.300 -0.108 0.000 2.791 286 Y HA 0.523 5.073 4.550 -0.001 0.000 0.263 286 Y C 0.656 176.442 175.900 -0.190 0.000 1.089 286 Y CA -1.204 56.821 58.100 -0.124 0.000 1.253 286 Y CB -0.839 37.554 38.460 -0.111 0.000 1.360 286 Y HN 0.097 nan 8.280 nan 0.000 0.569 287 G N 1.243 109.878 108.800 -0.275 0.000 2.594 287 G HA2 0.462 4.422 3.960 -0.001 0.000 0.243 287 G HA3 0.462 4.422 3.960 -0.001 0.000 0.243 287 G C -1.027 173.749 174.900 -0.207 0.000 1.229 287 G CA -0.138 44.800 45.100 -0.270 0.000 0.843 287 G HN 0.119 nan 8.290 nan 0.000 0.578 288 V N 0.157 119.923 119.914 -0.246 0.000 2.638 288 V HA 0.597 4.716 4.120 -0.001 0.000 0.306 288 V C -0.124 175.891 176.094 -0.132 0.000 1.052 288 V CA -0.744 61.486 62.300 -0.117 0.000 0.885 288 V CB 1.909 33.742 31.823 0.017 0.000 0.999 288 V HN 0.816 nan 8.190 nan 0.000 0.424 289 S N 3.434 119.084 115.700 -0.082 0.000 2.502 289 S HA 0.778 5.247 4.470 -0.001 0.000 0.304 289 S C -0.990 173.644 174.600 0.057 0.000 1.097 289 S CA -0.436 57.710 58.200 -0.090 0.000 1.045 289 S CB 1.542 64.660 63.200 -0.136 0.000 1.019 289 S HN 0.493 nan 8.310 nan 0.000 0.481 290 V N 6.448 126.305 119.914 -0.095 0.000 2.417 290 V HA 0.492 4.611 4.120 -0.001 0.000 0.291 290 V C -0.132 176.025 176.094 0.104 0.000 1.024 290 V CA -0.688 61.622 62.300 0.018 0.000 0.861 290 V CB 1.367 33.197 31.823 0.011 0.000 0.985 290 V HN 0.822 nan 8.190 nan 0.000 0.436 291 I N 4.678 125.293 120.570 0.075 0.000 2.371 291 I HA 0.245 4.415 4.170 -0.001 0.000 0.290 291 I C 0.681 176.833 176.117 0.059 0.000 1.028 291 I CA 0.078 61.415 61.300 0.060 0.000 1.345 291 I CB 1.551 39.516 38.000 -0.059 0.000 1.407 291 I HN 0.416 nan 8.210 nan 0.000 0.501 292 V N 4.939 124.916 119.914 0.106 0.000 3.359 292 V HA 0.173 4.293 4.120 -0.001 0.000 0.245 292 V C 1.222 177.374 176.094 0.097 0.000 1.247 292 V CA 0.196 62.559 62.300 0.104 0.000 1.145 292 V CB 0.338 32.246 31.823 0.142 0.000 0.906 292 V HN 0.851 nan 8.190 nan 0.000 0.464 293 G N 0.756 109.620 108.800 0.108 0.000 2.544 293 G HA2 0.367 4.327 3.960 -0.001 0.000 0.242 293 G HA3 0.367 4.327 3.960 -0.001 0.000 0.242 293 G C -0.493 174.459 174.900 0.087 0.000 1.247 293 G CA 0.043 45.213 45.100 0.118 0.000 0.840 293 G HN 0.107 nan 8.290 nan 0.000 0.578 294 V N 5.092 125.082 119.914 0.126 0.000 2.364 294 V HA 0.281 4.401 4.120 -0.001 0.000 0.272 294 V C -1.466 174.606 176.094 -0.036 0.000 1.036 294 V CA -1.174 61.164 62.300 0.065 0.000 0.880 294 V CB 1.286 33.196 31.823 0.145 0.000 0.991 294 V HN 0.689 nan 8.190 nan 0.000 0.460 295 P HA 0.409 nan 4.420 nan 0.000 0.278 295 P C -2.834 174.391 177.300 -0.125 0.000 1.258 295 P CA -2.214 60.837 63.100 -0.083 0.000 0.811 295 P CB 0.279 31.948 31.700 -0.052 0.000 1.063 296 P HA 0.083 nan 4.420 nan 0.000 0.268 296 P C -0.296 176.964 177.300 -0.068 0.000 1.205 296 P CA 0.302 63.339 63.100 -0.105 0.000 0.771 296 P CB -0.060 31.598 31.700 -0.070 0.000 0.858 297 D N 1.525 121.891 120.400 -0.056 0.000 2.488 297 D HA 0.015 4.654 4.640 -0.001 0.000 0.238 297 D C 0.172 176.455 176.300 -0.027 0.000 1.138 297 D CA 1.172 55.152 54.000 -0.034 0.000 0.873 297 D CB 0.008 40.796 40.800 -0.020 0.000 1.183 297 D HN 0.322 nan 8.370 nan 0.000 0.458 298 S N 0.290 115.976 115.700 -0.023 0.000 3.127 298 S HA -0.257 4.212 4.470 -0.001 0.000 0.281 298 S C -0.083 174.505 174.600 -0.020 0.000 1.293 298 S CA 0.694 58.883 58.200 -0.019 0.000 1.156 298 S CB -1.398 61.795 63.200 -0.013 0.000 1.389 298 S HN 0.733 nan 8.310 nan 0.000 0.672 299 Q N 1.016 120.801 119.800 -0.024 0.000 2.256 299 Q HA 0.399 4.739 4.340 -0.001 0.000 0.254 299 Q C 0.019 176.006 176.000 -0.022 0.000 0.916 299 Q CA -0.186 55.605 55.803 -0.020 0.000 0.932 299 Q CB 0.776 29.502 28.738 -0.021 0.000 1.207 299 Q HN 0.430 nan 8.270 nan 0.000 0.426 300 N N 1.800 120.491 118.700 -0.015 0.000 2.487 300 N HA 0.333 5.072 4.740 -0.001 0.000 0.292 300 N C -0.722 174.787 175.510 -0.002 0.000 1.108 300 N CA -0.527 52.514 53.050 -0.014 0.000 0.956 300 N CB 0.957 39.438 38.487 -0.010 0.000 1.176 300 N HN 0.305 nan 8.380 nan 0.000 0.484 301 L N -0.524 120.703 121.223 0.006 0.000 2.431 301 L HA 0.642 4.981 4.340 -0.001 0.000 0.260 301 L C 0.266 177.162 176.870 0.043 0.000 1.098 301 L CA -0.437 54.423 54.840 0.034 0.000 0.800 301 L CB 1.077 43.178 42.059 0.070 0.000 1.210 301 L HN 0.286 nan 8.230 nan 0.000 0.465 302 S N 1.403 117.132 115.700 0.047 0.000 2.519 302 S HA 0.892 5.361 4.470 -0.001 0.000 0.309 302 S C -0.622 174.007 174.600 0.047 0.000 1.100 302 S CA -0.651 57.573 58.200 0.040 0.000 1.059 302 S CB 0.729 63.941 63.200 0.020 0.000 1.008 302 S HN 0.865 nan 8.310 nan 0.000 0.478 303 M N 3.022 122.653 119.600 0.051 0.000 2.644 303 M HA 0.602 5.081 4.480 -0.001 0.000 0.273 303 M C -1.238 175.066 176.300 0.007 0.000 1.253 303 M CA -0.775 54.540 55.300 0.025 0.000 0.852 303 M CB 1.120 33.750 32.600 0.050 0.000 1.708 303 M HN 0.396 nan 8.290 nan 0.000 0.471 304 N N 1.959 120.641 118.700 -0.031 0.000 2.414 304 N HA 0.452 5.191 4.740 -0.001 0.000 0.256 304 N C -2.093 173.394 175.510 -0.039 0.000 1.029 304 N CA -1.872 51.158 53.050 -0.033 0.000 0.948 304 N CB 1.425 39.884 38.487 -0.047 0.000 1.102 304 N HN 0.582 nan 8.380 nan 0.000 0.496 305 P HA -0.070 nan 4.420 nan 0.000 0.230 305 P C 1.430 178.710 177.300 -0.033 0.000 1.158 305 P CA 0.522 63.616 63.100 -0.010 0.000 0.769 305 P CB 0.292 31.998 31.700 0.010 0.000 0.807 306 M N -0.688 118.886 119.600 -0.043 0.000 2.346 306 M HA -0.078 4.401 4.480 -0.001 0.000 0.263 306 M C 2.047 178.299 176.300 -0.080 0.000 1.064 306 M CA 1.071 56.339 55.300 -0.054 0.000 1.083 306 M CB -1.367 31.202 32.600 -0.051 0.000 1.399 306 M HN 0.038 nan 8.290 nan 0.000 0.435 307 L N -0.822 120.336 121.223 -0.107 0.000 2.131 307 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 307 L C 2.221 179.000 176.870 -0.151 0.000 1.092 307 L CA 0.992 55.737 54.840 -0.159 0.000 0.759 307 L CB -0.518 41.400 42.059 -0.236 0.000 0.903 307 L HN 0.290 nan 8.230 nan 0.000 0.435 308 L N -1.487 119.673 121.223 -0.104 0.000 2.168 308 L HA -0.120 4.219 4.340 -0.001 0.000 0.203 308 L C 2.385 179.227 176.870 -0.046 0.000 1.078 308 L CA 0.229 55.032 54.840 -0.063 0.000 0.780 308 L CB -0.293 41.765 42.059 -0.002 0.000 0.939 308 L HN 0.152 nan 8.230 nan 0.000 0.451 309 L N 0.306 121.505 121.223 -0.040 0.000 2.127 309 L HA -0.218 4.121 4.340 -0.001 0.000 0.211 309 L C 2.753 179.599 176.870 -0.040 0.000 1.089 309 L CA 1.935 56.757 54.840 -0.031 0.000 0.757 309 L CB -0.383 41.660 42.059 -0.027 0.000 0.899 309 L HN 0.354 nan 8.230 nan 0.000 0.434 310 S N -1.704 113.961 115.700 -0.060 0.000 2.447 310 S HA 0.124 4.593 4.470 -0.001 0.000 0.233 310 S C 1.565 176.126 174.600 -0.066 0.000 1.006 310 S CA 0.706 58.866 58.200 -0.066 0.000 0.957 310 S CB -0.069 63.077 63.200 -0.090 0.000 0.773 310 S HN 0.616 nan 8.310 nan 0.000 0.507 311 G N 0.354 109.114 108.800 -0.066 0.000 2.613 311 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.199 311 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.199 311 G C 0.050 174.912 174.900 -0.064 0.000 0.991 311 G CA -0.711 44.359 45.100 -0.051 0.000 0.756 311 G HN 0.414 nan 8.290 nan 0.000 0.515 312 R N 0.858 121.297 120.500 -0.102 0.000 2.679 312 R HA 0.455 4.794 4.340 -0.001 0.000 0.268 312 R C -0.351 175.918 176.300 -0.053 0.000 1.044 312 R CA 0.809 56.837 56.100 -0.119 0.000 1.105 312 R CB 0.356 30.544 30.300 -0.187 0.000 0.989 312 R HN 0.123 nan 8.270 nan 0.000 0.447 313 T N 2.095 116.629 114.554 -0.034 0.000 2.797 313 T HA 0.250 4.599 4.350 -0.001 0.000 0.279 313 T C -1.298 173.469 174.700 0.111 0.000 0.991 313 T CA -0.448 61.676 62.100 0.041 0.000 0.979 313 T CB 0.834 69.725 68.868 0.038 0.000 0.943 313 T HN 0.392 nan 8.240 nan 0.000 0.444 314 W N 5.698 126.962 121.300 -0.061 0.000 2.683 314 W HA 0.585 5.244 4.660 -0.001 0.000 0.329 314 W C -0.650 175.835 176.519 -0.057 0.000 1.037 314 W CA -1.556 55.747 57.345 -0.069 0.000 1.232 314 W CB 0.989 30.407 29.460 -0.069 0.000 1.390 314 W HN 0.664 nan 8.180 nan 0.000 0.465 315 K N 3.666 124.138 120.400 0.120 0.000 2.499 315 K HA 0.940 5.259 4.320 -0.001 0.000 0.277 315 K C -0.677 175.858 176.600 -0.107 0.000 1.025 315 K CA -0.984 55.273 56.287 -0.049 0.000 0.900 315 K CB 1.884 34.380 32.500 -0.005 0.000 1.494 315 K HN 0.522 nan 8.250 nan 0.000 0.442 316 G N -0.680 108.040 108.800 -0.133 0.000 2.725 316 G HA2 0.789 4.748 3.960 -0.001 0.000 0.288 316 G HA3 0.789 4.748 3.960 -0.001 0.000 0.288 316 G C -1.753 173.090 174.900 -0.095 0.000 1.399 316 G CA -0.651 44.380 45.100 -0.115 0.000 0.859 316 G HN 0.789 nan 8.290 nan 0.000 0.479 317 A N -0.368 122.408 122.820 -0.073 0.000 2.604 317 A HA 0.661 4.980 4.320 -0.001 0.000 0.295 317 A C -1.369 176.193 177.584 -0.036 0.000 1.067 317 A CA -0.543 51.452 52.037 -0.070 0.000 0.683 317 A CB 1.324 20.293 19.000 -0.051 0.000 1.281 317 A HN 0.621 nan 8.150 nan 0.000 0.407 318 I N 1.532 122.081 120.570 -0.034 0.000 2.385 318 I HA 0.381 4.550 4.170 -0.001 0.000 0.294 318 I C 0.594 176.873 176.117 0.269 0.000 0.988 318 I CA -0.034 61.331 61.300 0.109 0.000 1.265 318 I CB 0.592 38.614 38.000 0.037 0.000 1.388 318 I HN 0.912 nan 8.210 nan 0.000 0.480 319 F N 5.696 125.762 119.950 0.192 0.000 3.091 319 F HA -0.244 4.282 4.527 -0.001 0.000 0.288 319 F C 1.259 177.146 175.800 0.144 0.000 0.907 319 F CA 0.888 59.008 58.000 0.200 0.000 1.028 319 F CB -1.278 37.726 39.000 0.008 0.000 1.022 319 F HN 0.889 nan 8.300 nan 0.000 0.665 320 G N 0.119 108.900 108.800 -0.032 0.000 2.233 320 G HA2 0.084 4.043 3.960 -0.001 0.000 0.270 320 G HA3 0.084 4.043 3.960 -0.001 0.000 0.270 320 G C 2.214 176.843 174.900 -0.451 0.000 1.011 320 G CA 1.208 46.149 45.100 -0.264 0.000 0.762 320 G HN 2.361 nan 8.290 nan 0.000 0.511 321 G N -2.078 106.603 108.800 -0.198 0.000 2.189 321 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.267 321 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.267 321 G C 0.366 175.189 174.900 -0.128 0.000 0.975 321 G CA 0.545 45.545 45.100 -0.166 0.000 0.644 321 G HN 1.169 nan 8.290 nan 0.000 0.537 322 F N 1.638 121.582 119.950 -0.010 0.000 2.504 322 F HA 0.381 4.907 4.527 -0.001 0.000 0.369 322 F C 1.337 177.235 175.800 0.163 0.000 1.082 322 F CA -0.335 57.677 58.000 0.020 0.000 1.216 322 F CB 0.746 39.651 39.000 -0.159 0.000 1.108 322 F HN -0.051 nan 8.300 nan 0.000 0.554 323 K N 2.491 123.084 120.400 0.322 0.000 2.419 323 K HA 0.017 4.336 4.320 -0.001 0.000 0.282 323 K C 1.223 177.971 176.600 0.248 0.000 1.056 323 K CA 0.232 56.656 56.287 0.229 0.000 1.035 323 K CB 0.460 33.055 32.500 0.158 0.000 0.921 323 K HN 0.785 nan 8.250 nan 0.000 0.472 324 S N 3.443 119.264 115.700 0.202 0.000 2.355 324 S HA -0.208 4.261 4.470 -0.001 0.000 0.222 324 S C 1.886 176.555 174.600 0.115 0.000 1.031 324 S CA 0.871 59.189 58.200 0.198 0.000 0.993 324 S CB -0.049 63.090 63.200 -0.102 0.000 0.859 324 S HN 0.632 nan 8.310 nan 0.000 0.453 325 K N 1.015 121.446 120.400 0.051 0.000 2.062 325 K HA -0.089 4.230 4.320 -0.001 0.000 0.205 325 K C 1.537 178.167 176.600 0.049 0.000 1.051 325 K CA 1.477 57.784 56.287 0.033 0.000 0.941 325 K CB -0.222 32.284 32.500 0.011 0.000 0.719 325 K HN 0.274 nan 8.250 nan 0.000 0.440 326 D N -0.050 120.389 120.400 0.064 0.000 2.117 326 D HA -0.112 4.527 4.640 -0.001 0.000 0.197 326 D C 1.852 178.189 176.300 0.061 0.000 0.987 326 D CA 1.289 55.328 54.000 0.064 0.000 0.829 326 D CB -0.107 40.741 40.800 0.079 0.000 0.961 326 D HN 0.099 nan 8.370 nan 0.000 0.460 327 S N -0.353 115.392 115.700 0.076 0.000 2.421 327 S HA -0.011 4.458 4.470 -0.001 0.000 0.224 327 S C 2.292 176.860 174.600 -0.053 0.000 1.035 327 S CA 0.005 58.199 58.200 -0.009 0.000 0.953 327 S CB 0.094 63.252 63.200 -0.070 0.000 0.810 327 S HN 0.040 nan 8.310 nan 0.000 0.497 328 V N 3.112 123.048 119.914 0.037 0.000 2.287 328 V HA -0.117 4.002 4.120 -0.001 0.000 0.248 328 V C -0.855 175.261 176.094 0.037 0.000 1.053 328 V CA 1.865 64.201 62.300 0.059 0.000 1.027 328 V CB -1.523 30.372 31.823 0.119 0.000 0.646 328 V HN 0.331 nan 8.190 nan 0.000 0.447 329 P HA -0.125 nan 4.420 nan 0.000 0.217 329 P C 1.548 178.867 177.300 0.032 0.000 1.150 329 P CA 1.355 64.475 63.100 0.032 0.000 0.832 329 P CB -0.034 31.683 31.700 0.028 0.000 0.787 330 K N -0.654 119.760 120.400 0.024 0.000 2.097 330 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 330 K C 2.045 178.675 176.600 0.050 0.000 1.050 330 K CA 1.046 57.352 56.287 0.031 0.000 0.938 330 K CB -0.670 31.848 32.500 0.029 0.000 0.718 330 K HN 0.136 nan 8.250 nan 0.000 0.442 331 L N 0.512 121.754 121.223 0.032 0.000 2.056 331 L HA -0.181 4.158 4.340 -0.001 0.000 0.207 331 L C 2.291 179.281 176.870 0.201 0.000 1.078 331 L CA 0.819 55.739 54.840 0.133 0.000 0.749 331 L CB -0.394 41.678 42.059 0.021 0.000 0.901 331 L HN -0.016 nan 8.230 nan 0.000 0.433 332 V N 0.016 120.000 119.914 0.116 0.000 2.295 332 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 332 V C 2.776 178.914 176.094 0.074 0.000 1.049 332 V CA 1.809 64.173 62.300 0.106 0.000 1.024 332 V CB -0.959 30.907 31.823 0.070 0.000 0.648 332 V HN 0.489 nan 8.190 nan 0.000 0.447 333 A N -0.001 122.842 122.820 0.039 0.000 1.917 333 A HA -0.303 4.016 4.320 -0.001 0.000 0.219 333 A C 1.981 179.537 177.584 -0.047 0.000 1.182 333 A CA 2.289 54.325 52.037 -0.002 0.000 0.633 333 A CB -0.708 18.296 19.000 0.007 0.000 0.819 333 A HN 0.556 nan 8.150 nan 0.000 0.448 334 D N -1.315 119.071 120.400 -0.024 0.000 2.117 334 D HA -0.119 4.521 4.640 -0.001 0.000 0.197 334 D C 1.585 177.647 176.300 -0.397 0.000 0.987 334 D CA 1.178 55.120 54.000 -0.095 0.000 0.829 334 D CB -0.458 40.403 40.800 0.102 0.000 0.961 334 D HN 0.467 nan 8.370 nan 0.000 0.460 335 F N 1.332 120.858 119.950 -0.707 0.000 2.095 335 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 335 F C 2.111 177.624 175.800 -0.479 0.000 1.104 335 F CA 1.224 58.662 58.000 -0.936 0.000 1.232 335 F CB -0.203 38.385 39.000 -0.687 0.000 0.987 335 F HN -0.171 nan 8.300 nan 0.000 0.475 336 M N 0.232 119.608 119.600 -0.373 0.000 2.279 336 M HA -0.064 4.415 4.480 -0.001 0.000 0.264 336 M C 2.045 178.132 176.300 -0.354 0.000 1.062 336 M CA 1.408 56.487 55.300 -0.367 0.000 1.099 336 M CB -1.998 30.513 32.600 -0.148 0.000 1.394 336 M HN 0.316 nan 8.290 nan 0.000 0.426 337 A N -0.100 122.539 122.820 -0.303 0.000 2.370 337 A HA 0.112 4.431 4.320 -0.001 0.000 0.238 337 A C 0.625 178.048 177.584 -0.270 0.000 1.289 337 A CA -0.109 51.790 52.037 -0.231 0.000 0.885 337 A CB -0.249 18.666 19.000 -0.141 0.000 0.961 337 A HN 0.421 nan 8.150 nan 0.000 0.499 338 K N -0.393 119.754 120.400 -0.422 0.000 3.069 338 K HA -0.180 4.139 4.320 -0.001 0.000 0.267 338 K C 0.298 176.736 176.600 -0.270 0.000 1.082 338 K CA 1.025 57.075 56.287 -0.395 0.000 0.782 338 K CB -1.703 30.636 32.500 -0.268 0.000 1.230 338 K HN 0.557 nan 8.250 nan 0.000 0.488 339 K N 0.021 120.241 120.400 -0.299 0.000 2.365 339 K HA 0.002 4.321 4.320 -0.001 0.000 0.199 339 K C 1.122 177.756 176.600 0.056 0.000 1.045 339 K CA 1.099 57.334 56.287 -0.087 0.000 0.962 339 K CB -0.195 32.316 32.500 0.017 0.000 0.759 339 K HN 0.466 nan 8.250 nan 0.000 0.469 340 F N -2.267 117.656 119.950 -0.046 0.000 2.741 340 F HA 0.668 5.195 4.527 -0.001 0.000 0.313 340 F C -1.509 174.278 175.800 -0.023 0.000 1.153 340 F CA -1.990 55.983 58.000 -0.046 0.000 0.931 340 F CB 0.776 39.674 39.000 -0.170 0.000 1.335 340 F HN -0.211 nan 8.300 nan 0.000 0.460 341 A N 1.273 124.267 122.820 0.290 0.000 2.355 341 A HA 0.823 5.142 4.320 -0.001 0.000 0.324 341 A C -0.635 177.070 177.584 0.202 0.000 1.117 341 A CA -0.703 51.471 52.037 0.228 0.000 0.785 341 A CB 1.362 20.446 19.000 0.139 0.000 1.254 341 A HN 0.983 nan 8.150 nan 0.000 0.453 342 L N 0.074 121.392 121.223 0.157 0.000 2.685 342 L HA 0.113 4.452 4.340 -0.001 0.000 0.235 342 L C 1.145 178.031 176.870 0.027 0.000 1.070 342 L CA 0.068 54.898 54.840 -0.017 0.000 0.888 342 L CB -0.060 41.823 42.059 -0.294 0.000 1.203 342 L HN 0.677 nan 8.230 nan 0.000 0.499 343 D N 1.276 121.718 120.400 0.070 0.000 2.149 343 D HA -0.176 4.463 4.640 -0.001 0.000 0.194 343 D C -0.680 175.647 176.300 0.046 0.000 1.001 343 D CA 1.580 55.612 54.000 0.053 0.000 0.849 343 D CB -1.234 39.603 40.800 0.061 0.000 0.939 343 D HN 0.255 nan 8.370 nan 0.000 0.449 344 P HA -0.054 nan 4.420 nan 0.000 0.223 344 P C 1.496 178.833 177.300 0.061 0.000 1.144 344 P CA 0.694 63.830 63.100 0.061 0.000 0.783 344 P CB -0.053 31.695 31.700 0.080 0.000 0.771 345 L N -1.943 119.317 121.223 0.063 0.000 2.375 345 L HA 0.094 4.433 4.340 -0.001 0.000 0.215 345 L C 1.074 177.971 176.870 0.045 0.000 1.108 345 L CA 0.204 55.082 54.840 0.063 0.000 0.830 345 L CB -0.306 41.798 42.059 0.075 0.000 0.959 345 L HN -0.104 nan 8.230 nan 0.000 0.457 346 I N 0.627 121.214 120.570 0.030 0.000 2.301 346 I HA 0.023 4.193 4.170 -0.001 0.000 0.292 346 I C 1.268 177.388 176.117 0.005 0.000 1.046 346 I CA -0.023 61.290 61.300 0.020 0.000 1.282 346 I CB 1.409 39.413 38.000 0.006 0.000 1.409 346 I HN 0.079 nan 8.210 nan 0.000 0.484 347 T N 0.549 115.119 114.554 0.026 0.000 2.990 347 T HA 0.219 4.568 4.350 -0.001 0.000 0.249 347 T C 0.370 174.872 174.700 -0.329 0.000 1.039 347 T CA 0.224 62.281 62.100 -0.072 0.000 1.036 347 T CB 0.031 68.936 68.868 0.061 0.000 0.994 347 T HN 0.504 nan 8.240 nan 0.000 0.489 348 H N 0.415 119.471 119.070 -0.024 0.000 2.894 348 H HA 0.655 5.211 4.556 -0.001 0.000 0.367 348 H C -1.173 174.134 175.328 -0.036 0.000 1.144 348 H CA -0.964 55.066 56.048 -0.030 0.000 1.180 348 H CB 2.377 32.115 29.762 -0.040 0.000 1.758 348 H HN 0.246 nan 8.280 nan 0.000 0.541 349 V N 1.225 121.179 119.914 0.066 0.000 2.638 349 V HA 0.739 4.858 4.120 -0.001 0.000 0.306 349 V C -0.946 175.154 176.094 0.010 0.000 1.052 349 V CA -0.660 61.653 62.300 0.021 0.000 0.885 349 V CB 1.530 33.354 31.823 0.002 0.000 0.999 349 V HN 0.575 nan 8.190 nan 0.000 0.424 350 L N 4.736 125.948 121.223 -0.018 0.000 2.424 350 L HA 0.680 5.020 4.340 -0.001 0.000 0.258 350 L C -2.559 174.274 176.870 -0.063 0.000 0.995 350 L CA -1.974 52.843 54.840 -0.039 0.000 0.821 350 L CB 3.545 45.570 42.059 -0.057 0.000 1.383 350 L HN 0.452 nan 8.230 nan 0.000 0.410 351 P HA -0.003 nan 4.420 nan 0.000 0.272 351 P C 0.564 177.793 177.300 -0.118 0.000 1.223 351 P CA -0.221 62.837 63.100 -0.070 0.000 0.784 351 P CB 0.675 32.348 31.700 -0.045 0.000 0.923 352 F N 2.771 122.507 119.950 -0.358 0.000 2.147 352 F HA -0.239 4.287 4.527 -0.001 0.000 0.301 352 F C 1.648 177.268 175.800 -0.299 0.000 1.084 352 F CA 1.963 59.663 58.000 -0.500 0.000 1.268 352 F CB -0.785 37.737 39.000 -0.795 0.000 1.009 352 F HN 0.269 nan 8.300 nan 0.000 0.486 353 E N 0.227 120.217 120.200 -0.350 0.000 2.267 353 E HA -0.156 4.194 4.350 -0.001 0.000 0.197 353 E C 1.250 177.655 176.600 -0.325 0.000 0.998 353 E CA 1.187 57.364 56.400 -0.372 0.000 0.830 353 E CB -0.298 29.311 29.700 -0.153 0.000 0.751 353 E HN 0.388 nan 8.360 nan 0.000 0.491 354 K N 0.345 120.588 120.400 -0.261 0.000 2.675 354 K HA 0.213 4.532 4.320 -0.001 0.000 0.213 354 K C 1.184 177.659 176.600 -0.208 0.000 1.074 354 K CA -0.163 56.011 56.287 -0.188 0.000 1.172 354 K CB 0.134 32.564 32.500 -0.117 0.000 0.927 354 K HN 0.146 nan 8.250 nan 0.000 0.471 355 I N 1.079 121.445 120.570 -0.339 0.000 2.151 355 I HA -0.398 3.771 4.170 -0.001 0.000 0.243 355 I C 1.532 177.606 176.117 -0.071 0.000 1.080 355 I CA 1.575 62.682 61.300 -0.322 0.000 1.339 355 I CB 0.122 37.733 38.000 -0.649 0.000 1.039 355 I HN 0.358 nan 8.210 nan 0.000 0.409 356 N N 0.743 119.404 118.700 -0.065 0.000 2.104 356 N HA -0.291 4.448 4.740 -0.001 0.000 0.190 356 N C 1.737 177.290 175.510 0.073 0.000 1.024 356 N CA 1.862 54.947 53.050 0.059 0.000 0.853 356 N CB -0.437 38.060 38.487 0.016 0.000 1.008 356 N HN 0.585 nan 8.380 nan 0.000 0.424 357 E N 0.413 120.611 120.200 -0.002 0.000 2.085 357 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 357 E C 1.978 178.559 176.600 -0.032 0.000 0.994 357 E CA 1.379 57.767 56.400 -0.018 0.000 0.801 357 E CB -0.332 29.342 29.700 -0.044 0.000 0.743 357 E HN 0.337 nan 8.360 nan 0.000 0.453 358 G N -0.178 108.593 108.800 -0.049 0.000 2.422 358 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.218 358 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.218 358 G C 1.215 176.029 174.900 -0.143 0.000 1.146 358 G CA 0.675 45.700 45.100 -0.125 0.000 0.769 358 G HN 0.265 nan 8.290 nan 0.000 0.547 359 F N 1.347 121.244 119.950 -0.089 0.000 2.206 359 F HA 0.044 4.570 4.527 -0.001 0.000 0.298 359 F C 2.418 178.202 175.800 -0.027 0.000 1.090 359 F CA 1.191 59.178 58.000 -0.022 0.000 1.323 359 F CB -0.030 39.014 39.000 0.073 0.000 1.028 359 F HN 0.047 nan 8.300 nan 0.000 0.492 360 D N 0.334 120.811 120.400 0.128 0.000 2.123 360 D HA -0.172 4.468 4.640 -0.001 0.000 0.196 360 D C 2.434 178.720 176.300 -0.024 0.000 0.992 360 D CA 1.226 55.253 54.000 0.045 0.000 0.833 360 D CB -0.565 40.246 40.800 0.019 0.000 0.954 360 D HN 0.234 nan 8.370 nan 0.000 0.455 361 L N 0.043 121.210 121.223 -0.093 0.000 2.083 361 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 361 L C 2.416 179.195 176.870 -0.152 0.000 1.083 361 L CA 0.474 55.203 54.840 -0.186 0.000 0.752 361 L CB -0.294 41.543 42.059 -0.369 0.000 0.899 361 L HN 0.073 nan 8.230 nan 0.000 0.433 362 L N -0.177 120.965 121.223 -0.135 0.000 2.005 362 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 362 L C 2.716 179.564 176.870 -0.036 0.000 1.072 362 L CA 1.646 56.422 54.840 -0.106 0.000 0.744 362 L CB -0.380 41.580 42.059 -0.164 0.000 0.895 362 L HN 0.046 nan 8.230 nan 0.000 0.433 363 R N -0.547 119.956 120.500 0.005 0.000 2.120 363 R HA -0.120 4.220 4.340 -0.001 0.000 0.234 363 R C 2.377 178.686 176.300 0.016 0.000 1.123 363 R CA 1.377 57.498 56.100 0.035 0.000 0.975 363 R CB -0.571 29.769 30.300 0.068 0.000 0.866 363 R HN 0.654 nan 8.270 nan 0.000 0.446 364 S N -0.839 114.859 115.700 -0.004 0.000 2.481 364 S HA 0.012 4.481 4.470 -0.001 0.000 0.231 364 S C 1.579 176.172 174.600 -0.011 0.000 0.996 364 S CA 0.842 59.036 58.200 -0.010 0.000 0.942 364 S CB 0.282 63.469 63.200 -0.023 0.000 0.768 364 S HN 0.531 nan 8.310 nan 0.000 0.520 365 G N 0.895 109.686 108.800 -0.015 0.000 2.195 365 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.246 365 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.246 365 G C 0.607 175.499 174.900 -0.013 0.000 0.984 365 G CA 0.512 45.605 45.100 -0.011 0.000 0.633 365 G HN 0.565 nan 8.290 nan 0.000 0.525 366 E N 0.730 120.913 120.200 -0.027 0.000 2.107 366 E HA 0.087 4.437 4.350 -0.001 0.000 0.191 366 E C 1.665 178.286 176.600 0.034 0.000 0.982 366 E CA 1.090 57.487 56.400 -0.005 0.000 0.809 366 E CB -0.028 29.655 29.700 -0.028 0.000 0.756 366 E HN 0.733 nan 8.360 nan 0.000 0.459 367 S N -0.602 115.069 115.700 -0.050 0.000 2.654 367 S HA 0.285 4.755 4.470 -0.001 0.000 0.283 367 S C 0.914 175.539 174.600 0.041 0.000 1.180 367 S CA -1.038 57.165 58.200 0.006 0.000 1.021 367 S CB 1.455 64.543 63.200 -0.187 0.000 1.018 367 S HN 0.051 nan 8.310 nan 0.000 0.532 368 I N 0.177 120.799 120.570 0.086 0.000 4.169 368 I HA 0.307 4.476 4.170 -0.001 0.000 0.230 368 I C 0.742 176.876 176.117 0.028 0.000 1.009 368 I CA 0.524 61.855 61.300 0.053 0.000 1.554 368 I CB -0.634 37.405 38.000 0.064 0.000 1.437 368 I HN 0.532 nan 8.210 nan 0.000 0.458 369 R N 1.468 121.993 120.500 0.043 0.000 2.295 369 R HA 0.396 4.735 4.340 -0.001 0.000 0.324 369 R C -0.870 175.449 176.300 0.031 0.000 0.968 369 R CA -0.302 55.806 56.100 0.014 0.000 0.837 369 R CB 1.131 31.441 30.300 0.017 0.000 1.133 369 R HN 0.204 nan 8.270 nan 0.000 0.450 370 T N 4.323 118.863 114.554 -0.023 0.000 2.771 370 T HA 0.389 4.738 4.350 -0.001 0.000 0.291 370 T C 0.560 175.240 174.700 -0.034 0.000 0.954 370 T CA -0.364 61.726 62.100 -0.016 0.000 1.045 370 T CB 0.689 69.502 68.868 -0.091 0.000 0.917 370 T HN 0.190 nan 8.240 nan 0.000 0.484 371 I N 4.439 125.003 120.570 -0.009 0.000 2.336 371 I HA 0.336 4.505 4.170 -0.001 0.000 0.292 371 I C 0.109 176.207 176.117 -0.031 0.000 0.991 371 I CA -0.824 60.469 61.300 -0.010 0.000 1.227 371 I CB 0.930 38.932 38.000 0.002 0.000 1.366 371 I HN 0.480 nan 8.210 nan 0.000 0.466 372 L N 5.663 126.856 121.223 -0.050 0.000 2.292 372 L HA 0.403 4.742 4.340 -0.001 0.000 0.284 372 L C 0.466 177.249 176.870 -0.146 0.000 1.065 372 L CA -0.249 54.520 54.840 -0.118 0.000 0.806 372 L CB 1.223 43.181 42.059 -0.168 0.000 1.175 372 L HN 0.531 nan 8.230 nan 0.000 0.431 373 T N 2.837 117.307 114.554 -0.140 0.000 2.767 373 T HA 0.487 4.837 4.350 -0.001 0.000 0.284 373 T C -0.072 174.539 174.700 -0.150 0.000 0.973 373 T CA -0.261 61.795 62.100 -0.073 0.000 0.996 373 T CB 0.517 69.378 68.868 -0.012 0.000 0.927 373 T HN 0.093 nan 8.240 nan 0.000 0.456 374 F N 0.000 119.944 119.950 -0.010 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 374 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 374 F CB 0.000 38.895 39.000 -0.175 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574