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 1nw4_1_D DATA FIRST_RESID 3 DATA SEQUENCE NLLRHLKISK EQITPVVLVV GDPGRVDKIK VVCDSYVDLA YNREYKSVEC DATA SEQUENCE HYKGQKFLCV SHGVGSAGCA VCFEELCQNG AKVIIRAGSC GSLQPDLIKR DATA SEQUENCE GDICICNAAV REDRVSHLLI HGDFPAVGDF DVYDTLNKCA QELNVPVFNG DATA SEQUENCE ISVSSDMYYP NKIIPSRLED YSKANAAVVE MELATLMVIG TLRKVKTGGI DATA SEQUENCE LIVDGCPFKW DEGDFDNNLV PHQLENMIKI ALGACAKLAT KYA 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.510 175.510 0.001 0.000 1.280 3 N CA 0.000 53.050 53.050 0.000 0.000 0.885 3 N CB 0.000 38.488 38.487 0.001 0.000 1.341 4 L N 1.059 122.281 121.223 -0.003 0.000 2.379 4 L HA 0.537 4.877 4.340 -0.000 0.000 0.269 4 L C 0.691 177.555 176.870 -0.009 0.000 1.084 4 L CA -0.961 53.878 54.840 -0.002 0.000 0.802 4 L CB 0.906 42.963 42.059 -0.003 0.000 1.175 4 L HN 0.226 nan 8.230 nan 0.000 0.448 5 L N 2.006 123.226 121.223 -0.006 0.000 2.416 5 L HA 0.197 4.537 4.340 -0.000 0.000 0.272 5 L C 1.587 178.439 176.870 -0.030 0.000 1.161 5 L CA -0.284 54.551 54.840 -0.008 0.000 0.845 5 L CB 0.501 42.559 42.059 -0.002 0.000 1.119 5 L HN 0.659 nan 8.230 nan 0.000 0.464 6 R N 1.047 121.520 120.500 -0.044 0.000 2.159 6 R HA -0.249 4.090 4.340 -0.000 0.000 0.249 6 R C 1.551 177.656 176.300 -0.326 0.000 1.136 6 R CA 2.227 58.219 56.100 -0.180 0.000 0.951 6 R CB -0.287 29.895 30.300 -0.196 0.000 0.876 6 R HN 0.685 nan 8.270 nan 0.000 0.440 7 H N -1.290 117.718 119.070 -0.102 0.000 2.557 7 H HA 0.166 4.722 4.556 -0.000 0.000 0.281 7 H C 1.847 177.109 175.328 -0.109 0.000 0.990 7 H CA 0.351 56.325 56.048 -0.123 0.000 1.278 7 H CB 0.129 29.698 29.762 -0.321 0.000 1.451 7 H HN 0.019 nan 8.280 nan 0.000 0.516 8 L N 0.319 121.520 121.223 -0.037 0.000 2.217 8 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 8 L C 0.460 177.365 176.870 0.060 0.000 1.107 8 L CA 0.570 55.416 54.840 0.009 0.000 0.783 8 L CB -0.022 42.026 42.059 -0.018 0.000 0.919 8 L HN 0.178 nan 8.230 nan 0.000 0.442 9 K N 0.670 121.087 120.400 0.029 0.000 3.160 9 K HA -0.185 4.135 4.320 -0.000 0.000 0.280 9 K C -0.184 176.436 176.600 0.035 0.000 1.154 9 K CA 1.052 57.356 56.287 0.028 0.000 0.822 9 K CB -2.322 30.204 32.500 0.044 0.000 1.239 9 K HN 0.573 nan 8.250 nan 0.000 0.489 10 I N -3.230 117.358 120.570 0.031 0.000 3.133 10 I HA 0.615 4.785 4.170 -0.000 0.000 0.311 10 I C 0.653 176.782 176.117 0.021 0.000 1.072 10 I CA -0.962 60.356 61.300 0.031 0.000 1.015 10 I CB 2.229 40.251 38.000 0.037 0.000 1.233 10 I HN 0.040 nan 8.210 nan 0.000 0.473 11 S N 0.786 116.498 115.700 0.020 0.000 2.718 11 S HA 0.386 4.856 4.470 -0.000 0.000 0.300 11 S C 0.700 175.309 174.600 0.016 0.000 1.117 11 S CA -0.644 57.565 58.200 0.015 0.000 1.002 11 S CB 1.952 65.160 63.200 0.015 0.000 1.092 11 S HN 0.874 nan 8.310 nan 0.000 0.542 12 K N 0.901 121.309 120.400 0.013 0.000 2.044 12 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 12 K C 1.794 178.403 176.600 0.015 0.000 1.049 12 K CA 2.062 58.357 56.287 0.013 0.000 0.927 12 K CB -0.340 32.166 32.500 0.011 0.000 0.713 12 K HN 0.785 nan 8.250 nan 0.000 0.443 13 E N 0.482 120.692 120.200 0.016 0.000 2.333 13 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 13 E C 1.496 178.110 176.600 0.022 0.000 1.007 13 E CA 1.180 57.592 56.400 0.019 0.000 0.845 13 E CB -0.199 29.512 29.700 0.019 0.000 0.766 13 E HN 0.568 nan 8.360 nan 0.000 0.507 14 Q N 0.254 120.067 119.800 0.022 0.000 2.398 14 Q HA 0.207 4.547 4.340 -0.000 0.000 0.204 14 Q C 0.606 176.620 176.000 0.023 0.000 0.932 14 Q CA 0.007 55.825 55.803 0.024 0.000 0.916 14 Q CB 0.353 29.107 28.738 0.026 0.000 1.024 14 Q HN 0.285 nan 8.270 nan 0.000 0.504 15 I N 2.351 122.934 120.570 0.021 0.000 2.471 15 I HA 0.017 4.187 4.170 -0.000 0.000 0.286 15 I C 0.644 176.769 176.117 0.014 0.000 1.079 15 I CA -0.249 61.062 61.300 0.019 0.000 1.398 15 I CB 0.951 38.960 38.000 0.015 0.000 1.403 15 I HN 0.060 nan 8.210 nan 0.000 0.530 16 T N 3.939 118.503 114.554 0.017 0.000 2.902 16 T HA 0.309 4.659 4.350 -0.000 0.000 0.280 16 T C -1.460 173.218 174.700 -0.036 0.000 0.992 16 T CA -1.699 60.409 62.100 0.014 0.000 1.015 16 T CB 1.366 70.264 68.868 0.050 0.000 1.044 16 T HN 0.407 nan 8.240 nan 0.000 0.520 17 P HA 0.009 nan 4.420 nan 0.000 0.218 17 P C 0.193 177.311 177.300 -0.303 0.000 1.149 17 P CA 0.512 63.446 63.100 -0.277 0.000 0.817 17 P CB 0.039 31.467 31.700 -0.454 0.000 0.785 18 V N 0.877 120.701 119.914 -0.150 0.000 2.459 18 V HA 0.312 4.432 4.120 -0.000 0.000 0.295 18 V C 0.042 176.133 176.094 -0.005 0.000 1.029 18 V CA -0.689 61.549 62.300 -0.102 0.000 0.874 18 V CB 2.378 34.160 31.823 -0.069 0.000 0.985 18 V HN -0.244 nan 8.190 nan 0.000 0.438 19 V N 5.566 125.458 119.914 -0.037 0.000 2.686 19 V HA 0.481 4.601 4.120 -0.000 0.000 0.306 19 V C -0.774 175.313 176.094 -0.012 0.000 1.065 19 V CA -0.660 61.654 62.300 0.024 0.000 0.894 19 V CB 1.959 33.806 31.823 0.038 0.000 1.004 19 V HN 0.670 nan 8.190 nan 0.000 0.424 20 L N 6.644 127.883 121.223 0.027 0.000 2.272 20 L HA 0.804 5.144 4.340 -0.000 0.000 0.289 20 L C -0.271 176.638 176.870 0.066 0.000 1.032 20 L CA -0.076 54.763 54.840 -0.001 0.000 0.810 20 L CB 1.619 43.664 42.059 -0.022 0.000 1.205 20 L HN 0.631 nan 8.230 nan 0.000 0.422 21 V N 4.524 124.496 119.914 0.097 0.000 2.581 21 V HA 0.931 5.051 4.120 -0.000 0.000 0.303 21 V C -0.442 175.723 176.094 0.120 0.000 1.041 21 V CA -0.445 61.967 62.300 0.186 0.000 0.907 21 V CB 1.500 33.592 31.823 0.447 0.000 0.994 21 V HN 0.753 nan 8.190 nan 0.000 0.442 22 V N 1.171 121.048 119.914 -0.063 0.000 3.102 22 V HA 0.913 5.033 4.120 -0.000 0.000 0.312 22 V C 0.990 176.696 176.094 -0.647 0.000 1.135 22 V CA 0.196 62.383 62.300 -0.189 0.000 1.022 22 V CB 1.363 33.116 31.823 -0.117 0.000 1.056 22 V HN 1.052 nan 8.190 nan 0.000 0.436 23 G N 0.547 109.033 108.800 -0.522 0.000 2.396 23 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.214 23 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.214 23 G C 0.281 175.008 174.900 -0.288 0.000 1.166 23 G CA 1.021 45.798 45.100 -0.538 0.000 0.793 23 G HN 0.881 nan 8.290 nan 0.000 0.533 24 D N 0.237 120.528 120.400 -0.183 0.000 2.280 24 D HA 0.291 4.931 4.640 -0.000 0.000 0.243 24 D C -1.025 175.192 176.300 -0.138 0.000 1.129 24 D CA -2.508 51.415 54.000 -0.129 0.000 0.848 24 D CB 2.054 42.801 40.800 -0.088 0.000 1.107 24 D HN -0.017 nan 8.370 nan 0.000 0.471 25 P HA -0.069 nan 4.420 nan 0.000 0.221 25 P C 1.196 178.370 177.300 -0.211 0.000 1.145 25 P CA 0.702 63.690 63.100 -0.186 0.000 0.795 25 P CB 0.247 31.845 31.700 -0.169 0.000 0.775 26 G N 0.433 109.148 108.800 -0.142 0.000 2.421 26 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.217 26 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.217 26 G C 1.886 176.712 174.900 -0.123 0.000 1.143 26 G CA 0.305 45.330 45.100 -0.125 0.000 0.784 26 G HN 0.199 nan 8.290 nan 0.000 0.541 27 R N 0.500 120.932 120.500 -0.114 0.000 2.120 27 R HA 0.010 4.350 4.340 -0.000 0.000 0.234 27 R C 2.448 178.676 176.300 -0.119 0.000 1.123 27 R CA 1.284 57.323 56.100 -0.102 0.000 0.975 27 R CB -0.842 29.404 30.300 -0.090 0.000 0.866 27 R HN 0.207 nan 8.270 nan 0.000 0.446 28 V N 1.095 120.924 119.914 -0.143 0.000 2.407 28 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 28 V C 1.596 177.570 176.094 -0.199 0.000 1.055 28 V CA 2.158 64.365 62.300 -0.154 0.000 1.049 28 V CB -0.525 31.200 31.823 -0.163 0.000 0.662 28 V HN 0.332 nan 8.190 nan 0.000 0.455 29 D N 0.252 120.524 120.400 -0.214 0.000 2.117 29 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 29 D C 2.245 178.418 176.300 -0.212 0.000 0.987 29 D CA 1.185 55.039 54.000 -0.243 0.000 0.829 29 D CB -0.185 40.497 40.800 -0.197 0.000 0.961 29 D HN 0.437 nan 8.370 nan 0.000 0.460 30 K N 0.114 120.426 120.400 -0.148 0.000 2.211 30 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 30 K C 2.179 178.716 176.600 -0.105 0.000 1.050 30 K CA 0.441 56.663 56.287 -0.108 0.000 0.945 30 K CB 0.286 32.739 32.500 -0.079 0.000 0.732 30 K HN 0.207 nan 8.250 nan 0.000 0.451 31 I N 1.770 122.268 120.570 -0.121 0.000 2.339 31 I HA -0.225 3.944 4.170 -0.000 0.000 0.245 31 I C 2.363 178.410 176.117 -0.118 0.000 1.096 31 I CA 0.864 62.103 61.300 -0.103 0.000 1.408 31 I CB -0.153 37.795 38.000 -0.086 0.000 1.092 31 I HN 0.140 nan 8.210 nan 0.000 0.423 32 K N 1.057 121.340 120.400 -0.196 0.000 2.113 32 K HA -0.143 4.176 4.320 -0.000 0.000 0.208 32 K C 1.796 178.313 176.600 -0.138 0.000 1.047 32 K CA 1.506 57.644 56.287 -0.248 0.000 0.928 32 K CB -0.793 31.338 32.500 -0.615 0.000 0.716 32 K HN 0.129 nan 8.250 nan 0.000 0.446 33 V N 1.384 121.199 119.914 -0.165 0.000 2.759 33 V HA -0.137 3.983 4.120 -0.000 0.000 0.256 33 V C 2.079 178.207 176.094 0.057 0.000 1.080 33 V CA 1.250 63.549 62.300 -0.002 0.000 1.101 33 V CB 0.238 32.041 31.823 -0.034 0.000 0.698 33 V HN 0.347 nan 8.190 nan 0.000 0.477 34 V N -1.152 118.776 119.914 0.024 0.000 3.649 34 V HA 0.085 4.204 4.120 -0.000 0.000 0.275 34 V C 1.121 177.285 176.094 0.118 0.000 1.281 34 V CA 0.172 62.504 62.300 0.052 0.000 1.143 34 V CB -0.133 31.692 31.823 0.003 0.000 0.892 34 V HN 0.602 nan 8.190 nan 0.000 0.441 35 C N 0.532 119.908 119.300 0.127 0.000 2.470 35 C HA 0.234 4.694 4.460 -0.000 0.000 0.350 35 C C 1.923 177.073 174.990 0.267 0.000 1.341 35 C CA -0.455 58.710 59.018 0.245 0.000 2.440 35 C CB 0.790 28.615 27.740 0.142 0.000 2.295 35 C HN 0.551 nan 8.230 nan 0.000 0.645 36 D N 0.421 120.988 120.400 0.278 0.000 2.097 36 D HA -0.028 4.612 4.640 -0.000 0.000 0.195 36 D C 0.831 177.207 176.300 0.126 0.000 0.989 36 D CA 1.716 55.809 54.000 0.154 0.000 0.827 36 D CB -0.053 40.801 40.800 0.090 0.000 0.966 36 D HN 0.732 nan 8.370 nan 0.000 0.456 37 S N -1.434 114.367 115.700 0.169 0.000 2.615 37 S HA 0.586 5.055 4.470 -0.000 0.000 0.269 37 S C -1.244 173.510 174.600 0.258 0.000 1.161 37 S CA -1.046 57.225 58.200 0.118 0.000 0.817 37 S CB 1.994 65.194 63.200 -0.001 0.000 1.131 37 S HN 0.269 nan 8.310 nan 0.000 0.467 38 Y N -2.070 118.314 120.300 0.140 0.000 2.670 38 Y HA 0.846 5.396 4.550 -0.000 0.000 0.334 38 Y C -2.008 173.932 175.900 0.068 0.000 1.185 38 Y CA -1.448 56.691 58.100 0.065 0.000 1.053 38 Y CB 0.942 39.389 38.460 -0.023 0.000 1.298 38 Y HN 0.610 nan 8.280 nan 0.000 0.459 39 V N 2.627 122.671 119.914 0.217 0.000 2.532 39 V HA 0.252 4.372 4.120 -0.000 0.000 0.294 39 V C -1.188 175.016 176.094 0.183 0.000 1.036 39 V CA -0.941 61.441 62.300 0.137 0.000 0.876 39 V CB 1.401 33.279 31.823 0.093 0.000 1.012 39 V HN 0.801 nan 8.190 nan 0.000 0.432 40 D N 4.269 124.797 120.400 0.214 0.000 2.425 40 D HA 0.262 4.902 4.640 -0.000 0.000 0.247 40 D C 0.752 177.104 176.300 0.087 0.000 1.147 40 D CA 0.131 54.212 54.000 0.136 0.000 0.879 40 D CB 2.355 43.233 40.800 0.130 0.000 1.179 40 D HN 0.357 nan 8.370 nan 0.000 0.456 41 L N 0.709 121.972 121.223 0.067 0.000 2.445 41 L HA 0.360 4.700 4.340 -0.000 0.000 0.207 41 L C 0.900 177.813 176.870 0.072 0.000 1.053 41 L CA 0.307 55.184 54.840 0.061 0.000 0.841 41 L CB 0.102 42.191 42.059 0.050 0.000 1.074 41 L HN 0.448 nan 8.230 nan 0.000 0.479 42 A N -1.244 121.629 122.820 0.088 0.000 2.544 42 A HA 0.517 4.837 4.320 -0.000 0.000 0.291 42 A C -2.165 175.542 177.584 0.204 0.000 1.055 42 A CA -0.329 51.784 52.037 0.126 0.000 0.651 42 A CB 0.800 19.864 19.000 0.107 0.000 1.296 42 A HN 0.095 nan 8.150 nan 0.000 0.431 43 Y N 1.617 121.946 120.300 0.047 0.000 2.325 43 Y HA 0.424 4.974 4.550 -0.000 0.000 0.336 43 Y C -0.941 174.992 175.900 0.055 0.000 1.130 43 Y CA -0.442 57.686 58.100 0.048 0.000 1.264 43 Y CB 0.837 39.311 38.460 0.025 0.000 1.128 43 Y HN 0.868 nan 8.280 nan 0.000 0.469 44 N N 5.801 124.631 118.700 0.216 0.000 2.342 44 N HA 0.494 5.234 4.740 -0.000 0.000 0.293 44 N C -0.205 175.355 175.510 0.084 0.000 1.026 44 N CA -0.124 52.969 53.050 0.072 0.000 0.857 44 N CB 1.290 39.858 38.487 0.135 0.000 1.256 44 N HN 0.901 nan 8.380 nan 0.000 0.484 45 R N 0.226 120.682 120.500 -0.074 0.000 3.853 45 R HA -0.240 4.099 4.340 -0.000 0.000 0.440 45 R C 0.517 176.735 176.300 -0.137 0.000 0.241 45 R CA 2.232 58.279 56.100 -0.089 0.000 1.395 45 R CB -0.936 29.385 30.300 0.036 0.000 0.984 45 R HN 0.785 nan 8.270 nan 0.000 0.570 46 E N 1.437 121.481 120.200 -0.259 0.000 2.463 46 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 46 E C -0.386 176.093 176.600 -0.202 0.000 1.041 46 E CA 0.527 56.802 56.400 -0.208 0.000 0.879 46 E CB 0.233 29.738 29.700 -0.326 0.000 0.997 46 E HN 0.540 nan 8.360 nan 0.000 0.478 47 Y N 2.087 122.497 120.300 0.183 0.000 2.594 47 Y HA 0.295 4.845 4.550 -0.000 0.000 0.342 47 Y C 0.352 176.372 175.900 0.200 0.000 1.010 47 Y CA -0.705 57.481 58.100 0.144 0.000 1.270 47 Y CB 0.754 39.282 38.460 0.112 0.000 1.125 47 Y HN -0.165 nan 8.280 nan 0.000 0.513 48 K N 2.340 122.849 120.400 0.182 0.000 2.240 48 K HA 0.495 4.815 4.320 -0.000 0.000 0.271 48 K C -0.783 175.826 176.600 0.016 0.000 1.018 48 K CA -0.300 55.990 56.287 0.005 0.000 0.874 48 K CB 0.699 32.942 32.500 -0.428 0.000 1.098 48 K HN 0.456 nan 8.250 nan 0.000 0.458 49 S N 2.551 118.280 115.700 0.048 0.000 2.454 49 S HA 0.523 4.993 4.470 -0.000 0.000 0.306 49 S C -1.196 173.411 174.600 0.011 0.000 1.100 49 S CA -0.764 57.460 58.200 0.041 0.000 1.087 49 S CB 1.705 64.947 63.200 0.069 0.000 1.019 49 S HN 0.396 nan 8.310 nan 0.000 0.480 50 V N 2.643 122.554 119.914 -0.005 0.000 2.668 50 V HA 0.330 4.450 4.120 -0.000 0.000 0.304 50 V C -0.250 175.828 176.094 -0.026 0.000 1.071 50 V CA -0.828 61.467 62.300 -0.009 0.000 0.894 50 V CB 1.880 33.664 31.823 -0.065 0.000 1.008 50 V HN 0.899 nan 8.190 nan 0.000 0.425 51 E N 2.920 123.101 120.200 -0.033 0.000 2.290 51 E HA 0.323 4.673 4.350 -0.000 0.000 0.277 51 E C -0.896 175.533 176.600 -0.286 0.000 1.035 51 E CA -0.245 56.067 56.400 -0.147 0.000 0.873 51 E CB 0.802 30.422 29.700 -0.134 0.000 1.029 51 E HN 0.787 nan 8.360 nan 0.000 0.419 52 C N 4.258 123.276 119.300 -0.470 0.000 2.397 52 C HA 0.478 4.937 4.460 -0.000 0.000 0.343 52 C C -0.588 173.854 174.990 -0.914 0.000 1.188 52 C CA -0.769 57.899 59.018 -0.582 0.000 1.992 52 C CB 0.734 28.137 27.740 -0.562 0.000 2.358 52 C HN 0.719 nan 8.230 nan 0.000 0.518 53 H N 1.165 120.080 119.070 -0.259 0.000 2.727 53 H HA 0.422 4.977 4.556 -0.000 0.000 0.330 53 H C -1.547 173.776 175.328 -0.008 0.000 0.986 53 H CA -0.127 55.822 56.048 -0.164 0.000 1.251 53 H CB 1.431 31.152 29.762 -0.069 0.000 1.493 53 H HN 0.732 nan 8.280 nan 0.000 0.515 54 Y N 2.355 122.624 120.300 -0.052 0.000 2.362 54 Y HA 0.139 4.689 4.550 -0.000 0.000 0.326 54 Y C -0.072 175.908 175.900 0.133 0.000 1.083 54 Y CA -1.033 57.113 58.100 0.076 0.000 1.073 54 Y CB 0.908 39.475 38.460 0.177 0.000 1.211 54 Y HN 0.656 nan 8.280 nan 0.000 0.433 55 K N 4.423 124.653 120.400 -0.282 0.000 3.077 55 K HA -0.222 4.098 4.320 -0.000 0.000 0.264 55 K C 0.850 177.433 176.600 -0.027 0.000 1.008 55 K CA 1.047 57.209 56.287 -0.208 0.000 0.740 55 K CB -1.620 30.734 32.500 -0.244 0.000 1.273 55 K HN 1.438 nan 8.250 nan 0.000 0.477 56 G N -0.557 108.246 108.800 0.004 0.000 2.168 56 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.263 56 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.263 56 G C -0.030 174.924 174.900 0.091 0.000 0.977 56 G CA 0.940 46.061 45.100 0.035 0.000 0.659 56 G HN 0.367 nan 8.290 nan 0.000 0.533 57 Q N -0.396 119.491 119.800 0.145 0.000 2.297 57 Q HA 0.765 5.104 4.340 -0.000 0.000 0.268 57 Q C -0.158 175.933 176.000 0.152 0.000 1.045 57 Q CA -0.586 55.339 55.803 0.203 0.000 0.861 57 Q CB 1.202 30.130 28.738 0.316 0.000 1.344 57 Q HN 0.276 nan 8.270 nan 0.000 0.452 58 K N 1.980 122.471 120.400 0.151 0.000 2.323 58 K HA 0.648 4.968 4.320 -0.000 0.000 0.259 58 K C -1.538 175.109 176.600 0.078 0.000 0.947 58 K CA -0.515 55.771 56.287 -0.001 0.000 0.819 58 K CB 0.661 33.211 32.500 0.084 0.000 1.109 58 K HN 0.557 nan 8.250 nan 0.000 0.429 59 F N 1.617 121.543 119.950 -0.041 0.000 2.688 59 F HA 0.397 4.924 4.527 -0.000 0.000 0.308 59 F C -1.565 174.198 175.800 -0.061 0.000 1.117 59 F CA -1.348 56.630 58.000 -0.036 0.000 0.976 59 F CB 0.519 39.513 39.000 -0.011 0.000 1.291 59 F HN 0.159 nan 8.300 nan 0.000 0.439 60 L N 1.710 123.044 121.223 0.185 0.000 2.456 60 L HA 0.590 4.929 4.340 -0.000 0.000 0.257 60 L C -0.281 176.696 176.870 0.178 0.000 1.162 60 L CA -0.878 54.023 54.840 0.101 0.000 0.808 60 L CB 1.425 43.525 42.059 0.069 0.000 1.136 60 L HN 0.929 nan 8.230 nan 0.000 0.466 61 C N 2.244 121.600 119.300 0.093 0.000 2.478 61 C HA 0.680 5.140 4.460 -0.000 0.000 0.334 61 C C -0.436 174.580 174.990 0.043 0.000 1.106 61 C CA -0.348 58.718 59.018 0.081 0.000 1.363 61 C CB 0.331 28.099 27.740 0.046 0.000 1.941 61 C HN 0.505 nan 8.230 nan 0.000 0.436 62 V N 6.061 126.017 119.914 0.071 0.000 2.555 62 V HA 0.655 4.774 4.120 -0.000 0.000 0.302 62 V C 0.363 176.500 176.094 0.072 0.000 1.038 62 V CA -0.302 62.049 62.300 0.085 0.000 0.887 62 V CB 2.258 34.162 31.823 0.134 0.000 0.991 62 V HN 0.944 nan 8.190 nan 0.000 0.434 63 S N 2.124 117.847 115.700 0.038 0.000 2.610 63 S HA 0.430 4.900 4.470 -0.000 0.000 0.273 63 S C 0.477 175.113 174.600 0.060 0.000 1.274 63 S CA -0.380 57.778 58.200 -0.069 0.000 1.023 63 S CB 0.669 63.802 63.200 -0.111 0.000 0.962 63 S HN 1.011 nan 8.310 nan 0.000 0.523 64 H N 0.013 119.135 119.070 0.087 0.000 3.058 64 H HA 0.420 4.976 4.556 -0.000 0.000 0.266 64 H C 0.888 176.177 175.328 -0.066 0.000 1.135 64 H CA -0.393 55.698 56.048 0.072 0.000 1.174 64 H CB -0.282 29.448 29.762 -0.053 0.000 1.581 64 H HN 1.105 nan 8.280 nan 0.000 0.553 65 G N 1.424 110.201 108.800 -0.039 0.000 2.829 65 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.628 65 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.628 65 G C -0.535 174.435 174.900 0.117 0.000 1.412 65 G CA -0.262 44.812 45.100 -0.043 0.000 0.864 65 G HN 0.280 nan 8.290 nan 0.000 0.544 66 V N 1.698 121.625 119.914 0.022 0.000 2.686 66 V HA 0.632 4.752 4.120 -0.000 0.000 0.295 66 V C 1.404 177.512 176.094 0.022 0.000 1.055 66 V CA 1.487 63.805 62.300 0.029 0.000 1.050 66 V CB 0.483 32.285 31.823 -0.035 0.000 0.984 66 V HN 2.799 nan 8.190 nan 0.000 0.482 67 G N 3.664 112.482 108.800 0.030 0.000 2.721 67 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.686 67 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.686 67 G C 0.537 175.430 174.900 -0.012 0.000 1.236 67 G CA -0.040 45.071 45.100 0.017 0.000 0.786 67 G HN 1.281 nan 8.290 nan 0.000 0.616 68 S N 0.843 116.543 115.700 0.000 0.000 2.356 68 S HA 0.072 4.542 4.470 -0.000 0.000 0.223 68 S C 2.812 177.389 174.600 -0.038 0.000 1.032 68 S CA 2.114 60.307 58.200 -0.010 0.000 1.005 68 S CB -0.532 62.688 63.200 0.033 0.000 0.867 68 S HN 2.272 nan 8.310 nan 0.000 0.449 69 A N 2.128 124.936 122.820 -0.019 0.000 1.908 69 A HA 0.137 4.457 4.320 -0.000 0.000 0.218 69 A C 2.410 179.959 177.584 -0.059 0.000 1.181 69 A CA 1.767 53.787 52.037 -0.029 0.000 0.627 69 A CB -1.742 17.253 19.000 -0.010 0.000 0.818 69 A HN 0.654 nan 8.150 nan 0.000 0.445 70 G N -0.655 108.117 108.800 -0.046 0.000 2.403 70 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 70 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 70 G C 1.700 176.566 174.900 -0.056 0.000 1.154 70 G CA 1.467 46.556 45.100 -0.017 0.000 0.784 70 G HN 0.954 nan 8.290 nan 0.000 0.538 71 C N -0.100 119.069 119.300 -0.220 0.000 2.468 71 C HA 0.546 5.006 4.460 -0.000 0.000 0.277 71 C C 3.136 177.557 174.990 -0.949 0.000 1.400 71 C CA 0.473 59.116 59.018 -0.625 0.000 1.770 71 C CB -0.852 26.361 27.740 -0.879 0.000 1.905 71 C HN 0.454 nan 8.230 nan 0.000 0.519 72 A N 1.510 124.071 122.820 -0.432 0.000 1.902 72 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 72 A C 2.429 179.891 177.584 -0.204 0.000 1.181 72 A CA 2.158 54.070 52.037 -0.209 0.000 0.623 72 A CB -0.918 18.042 19.000 -0.067 0.000 0.818 72 A HN 0.474 nan 8.150 nan 0.000 0.443 73 V N -0.798 118.968 119.914 -0.246 0.000 2.287 73 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 73 V C 2.730 178.622 176.094 -0.336 0.000 1.053 73 V CA 2.091 64.203 62.300 -0.314 0.000 1.027 73 V CB -1.192 30.342 31.823 -0.483 0.000 0.646 73 V HN 0.826 nan 8.190 nan 0.000 0.447 74 C N -0.087 118.971 119.300 -0.404 0.000 2.413 74 C HA -0.222 4.238 4.460 -0.000 0.000 0.277 74 C C 2.595 177.555 174.990 -0.050 0.000 1.228 74 C CA 1.423 60.249 59.018 -0.321 0.000 1.731 74 C CB -1.314 26.301 27.740 -0.209 0.000 2.042 74 C HN 0.586 nan 8.230 nan 0.000 0.468 75 F N 0.788 120.717 119.950 -0.036 0.000 2.095 75 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 75 F C 2.755 178.531 175.800 -0.040 0.000 1.104 75 F CA 1.381 59.363 58.000 -0.029 0.000 1.232 75 F CB -0.544 38.437 39.000 -0.032 0.000 0.987 75 F HN 0.280 nan 8.300 nan 0.000 0.475 76 E N 0.796 121.071 120.200 0.126 0.000 2.058 76 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 76 E C 1.966 178.581 176.600 0.025 0.000 0.997 76 E CA 1.264 57.694 56.400 0.049 0.000 0.801 76 E CB -0.467 29.234 29.700 0.003 0.000 0.746 76 E HN 0.568 nan 8.360 nan 0.000 0.450 77 E N 0.436 120.633 120.200 -0.004 0.000 2.110 77 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 77 E C 2.344 178.953 176.600 0.015 0.000 0.988 77 E CA 0.572 56.967 56.400 -0.007 0.000 0.804 77 E CB -0.055 29.619 29.700 -0.043 0.000 0.745 77 E HN 0.197 nan 8.360 nan 0.000 0.458 78 L N 0.125 121.373 121.223 0.042 0.000 2.023 78 L HA -0.188 4.152 4.340 -0.000 0.000 0.205 78 L C 2.668 179.557 176.870 0.031 0.000 1.073 78 L CA 0.801 55.671 54.840 0.050 0.000 0.745 78 L CB -0.389 41.726 42.059 0.095 0.000 0.900 78 L HN 0.278 nan 8.230 nan 0.000 0.435 79 C N -0.420 118.904 119.300 0.039 0.000 2.429 79 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 79 C C 2.578 177.574 174.990 0.010 0.000 1.262 79 C CA 0.642 59.670 59.018 0.017 0.000 1.733 79 C CB -0.880 26.873 27.740 0.021 0.000 2.010 79 C HN 0.519 nan 8.230 nan 0.000 0.483 80 Q N 0.372 120.180 119.800 0.013 0.000 2.444 80 Q HA 0.064 4.404 4.340 -0.000 0.000 0.206 80 Q C 0.334 176.338 176.000 0.007 0.000 0.948 80 Q CA 0.455 56.262 55.803 0.008 0.000 0.946 80 Q CB -0.036 28.706 28.738 0.006 0.000 1.027 80 Q HN 0.700 nan 8.270 nan 0.000 0.513 81 N N -0.978 117.726 118.700 0.008 0.000 2.451 81 N HA 0.145 4.885 4.740 -0.000 0.000 0.271 81 N C 0.319 175.832 175.510 0.005 0.000 1.410 81 N CA 0.641 53.695 53.050 0.007 0.000 0.884 81 N CB 1.875 40.367 38.487 0.009 0.000 1.332 81 N HN 0.303 nan 8.380 nan 0.000 0.498 82 G N 0.537 109.336 108.800 -0.000 0.000 2.352 82 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.204 82 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.204 82 G C 0.327 175.207 174.900 -0.033 0.000 1.004 82 G CA -0.131 44.963 45.100 -0.009 0.000 0.648 82 G HN 0.518 nan 8.290 nan 0.000 0.491 83 A N 0.511 123.312 122.820 -0.031 0.000 2.565 83 A HA 0.518 4.838 4.320 -0.000 0.000 0.237 83 A C 1.337 178.866 177.584 -0.091 0.000 1.053 83 A CA 1.462 53.464 52.037 -0.058 0.000 0.755 83 A CB 0.349 19.332 19.000 -0.028 0.000 0.980 83 A HN 0.272 nan 8.150 nan 0.000 0.506 84 K N 0.883 121.179 120.400 -0.173 0.000 2.436 84 K HA 0.264 4.584 4.320 -0.000 0.000 0.198 84 K C -0.530 175.973 176.600 -0.162 0.000 1.174 84 K CA 0.617 56.785 56.287 -0.197 0.000 0.951 84 K CB 0.793 33.036 32.500 -0.428 0.000 1.040 84 K HN 0.460 nan 8.250 nan 0.000 0.536 85 V N 2.668 122.468 119.914 -0.189 0.000 2.612 85 V HA 0.449 4.569 4.120 -0.000 0.000 0.301 85 V C -0.830 175.196 176.094 -0.112 0.000 1.059 85 V CA -0.700 61.528 62.300 -0.120 0.000 0.886 85 V CB 2.266 34.027 31.823 -0.104 0.000 1.007 85 V HN 0.011 nan 8.190 nan 0.000 0.426 86 I N 5.870 126.375 120.570 -0.108 0.000 2.418 86 I HA 0.551 4.720 4.170 -0.000 0.000 0.287 86 I C -0.804 175.237 176.117 -0.127 0.000 1.008 86 I CA -0.411 60.818 61.300 -0.119 0.000 1.104 86 I CB 2.034 39.932 38.000 -0.170 0.000 1.264 86 I HN 0.429 nan 8.210 nan 0.000 0.438 87 I N 5.931 126.441 120.570 -0.100 0.000 2.433 87 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 87 I C -0.051 176.042 176.117 -0.040 0.000 1.001 87 I CA -0.674 60.576 61.300 -0.083 0.000 1.119 87 I CB 2.020 39.962 38.000 -0.097 0.000 1.289 87 I HN 0.548 nan 8.210 nan 0.000 0.438 88 R N 5.248 125.738 120.500 -0.017 0.000 2.368 88 R HA 0.797 5.137 4.340 -0.000 0.000 0.302 88 R C -1.140 175.195 176.300 0.058 0.000 1.002 88 R CA -0.374 55.768 56.100 0.069 0.000 0.929 88 R CB 1.461 31.817 30.300 0.093 0.000 1.073 88 R HN 0.746 nan 8.270 nan 0.000 0.464 89 A N 2.918 125.781 122.820 0.072 0.000 2.335 89 A HA 0.743 5.063 4.320 -0.000 0.000 0.304 89 A C -0.638 176.977 177.584 0.052 0.000 1.118 89 A CA -0.219 51.840 52.037 0.037 0.000 0.757 89 A CB 1.723 20.722 19.000 -0.000 0.000 1.188 89 A HN 0.937 nan 8.150 nan 0.000 0.460 90 G N 0.258 109.091 108.800 0.055 0.000 2.570 90 G HA2 0.662 4.622 3.960 -0.000 0.000 0.310 90 G HA3 0.662 4.622 3.960 -0.000 0.000 0.310 90 G C -0.372 174.560 174.900 0.054 0.000 1.266 90 G CA 0.267 45.402 45.100 0.059 0.000 0.825 90 G HN 1.503 nan 8.290 nan 0.000 0.483 91 S N -2.007 113.733 115.700 0.066 0.000 2.747 91 S HA 0.842 5.312 4.470 -0.000 0.000 0.300 91 S C 0.127 174.784 174.600 0.096 0.000 1.121 91 S CA -0.020 58.222 58.200 0.069 0.000 0.995 91 S CB 1.055 64.296 63.200 0.067 0.000 1.113 91 S HN 2.212 nan 8.310 nan 0.000 0.547 92 C N -1.680 117.679 119.300 0.098 0.000 3.295 92 C HA 0.940 5.400 4.460 -0.000 0.000 0.341 92 C C 0.201 175.250 174.990 0.100 0.000 1.418 92 C CA -0.407 58.669 59.018 0.098 0.000 1.240 92 C CB 0.707 28.478 27.740 0.051 0.000 1.562 92 C HN 1.253 nan 8.230 nan 0.000 0.457 93 G N 0.305 109.138 108.800 0.056 0.000 2.441 93 G HA2 0.616 4.576 3.960 -0.000 0.000 0.334 93 G HA3 0.616 4.576 3.960 -0.000 0.000 0.334 93 G C -0.636 174.202 174.900 -0.103 0.000 1.161 93 G CA -0.051 45.051 45.100 0.003 0.000 0.935 93 G HN 1.366 nan 8.290 nan 0.000 0.488 94 S N -0.273 115.346 115.700 -0.135 0.000 2.562 94 S HA 0.385 4.855 4.470 -0.000 0.000 0.275 94 S C 0.812 175.259 174.600 -0.255 0.000 1.281 94 S CA -0.727 57.374 58.200 -0.165 0.000 1.045 94 S CB 0.693 63.815 63.200 -0.130 0.000 0.962 94 S HN 0.402 nan 8.310 nan 0.000 0.503 95 L N 3.179 124.294 121.223 -0.180 0.000 2.906 95 L HA 0.351 4.691 4.340 -0.000 0.000 0.255 95 L C 0.082 176.999 176.870 0.077 0.000 1.166 95 L CA -0.005 54.765 54.840 -0.117 0.000 0.977 95 L CB 0.283 42.303 42.059 -0.066 0.000 1.313 95 L HN 0.536 nan 8.230 nan 0.000 0.549 96 Q N 0.294 120.089 119.800 -0.007 0.000 3.048 96 Q HA 0.217 4.557 4.340 -0.000 0.000 0.337 96 Q C -1.837 174.147 176.000 -0.026 0.000 0.845 96 Q CA -1.483 54.320 55.803 0.001 0.000 0.942 96 Q CB 0.983 29.688 28.738 -0.054 0.000 1.454 96 Q HN 0.035 nan 8.270 nan 0.000 0.392 97 P HA -0.189 nan 4.420 nan 0.000 0.218 97 P C 0.237 177.544 177.300 0.010 0.000 1.146 97 P CA 1.278 64.392 63.100 0.022 0.000 0.820 97 P CB 0.525 32.274 31.700 0.083 0.000 0.778 98 D N -1.432 118.976 120.400 0.013 0.000 2.348 98 D HA 0.024 4.664 4.640 -0.000 0.000 0.211 98 D C 1.755 178.067 176.300 0.020 0.000 0.998 98 D CA 0.375 54.386 54.000 0.018 0.000 0.873 98 D CB 0.114 40.926 40.800 0.021 0.000 0.925 98 D HN 0.213 nan 8.370 nan 0.000 0.524 99 L N -0.468 120.748 121.223 -0.012 0.000 2.588 99 L HA 0.320 4.660 4.340 -0.000 0.000 0.194 99 L C 0.073 176.853 176.870 -0.150 0.000 1.070 99 L CA 0.449 55.287 54.840 -0.003 0.000 0.852 99 L CB 0.645 42.708 42.059 0.007 0.000 1.199 99 L HN -0.259 nan 8.230 nan 0.000 0.486 100 I N 1.364 121.714 120.570 -0.366 0.000 2.330 100 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 100 I C -0.439 175.532 176.117 -0.243 0.000 1.001 100 I CA -0.342 60.585 61.300 -0.622 0.000 1.193 100 I CB 1.091 38.618 38.000 -0.788 0.000 1.345 100 I HN 0.128 nan 8.210 nan 0.000 0.461 101 K N 4.872 125.199 120.400 -0.122 0.000 2.331 101 K HA 0.630 4.950 4.320 -0.000 0.000 0.238 101 K C -0.502 176.094 176.600 -0.007 0.000 1.058 101 K CA -1.233 55.034 56.287 -0.033 0.000 0.871 101 K CB 1.268 33.776 32.500 0.012 0.000 1.292 101 K HN 0.330 nan 8.250 nan 0.000 0.470 102 R N 0.031 120.537 120.500 0.010 0.000 2.638 102 R HA 0.015 4.355 4.340 -0.000 0.000 0.268 102 R C 1.016 177.323 176.300 0.012 0.000 1.006 102 R CA 2.078 58.184 56.100 0.010 0.000 1.088 102 R CB -0.198 30.107 30.300 0.007 0.000 0.950 102 R HN 0.948 nan 8.270 nan 0.000 0.419 103 G N 1.476 110.278 108.800 0.004 0.000 2.253 103 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 103 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 103 G C -0.153 174.763 174.900 0.027 0.000 0.998 103 G CA 0.216 45.318 45.100 0.003 0.000 0.621 103 G HN 0.619 nan 8.290 nan 0.000 0.524 104 D N 0.508 120.946 120.400 0.062 0.000 2.362 104 D HA 0.494 5.134 4.640 -0.000 0.000 0.242 104 D C 0.803 177.178 176.300 0.125 0.000 1.132 104 D CA 0.310 54.396 54.000 0.143 0.000 0.907 104 D CB 0.944 41.889 40.800 0.241 0.000 1.195 104 D HN 0.354 nan 8.370 nan 0.000 0.429 105 I N 1.097 121.768 120.570 0.167 0.000 2.404 105 I HA 0.230 4.400 4.170 -0.000 0.000 0.293 105 I C -0.232 176.000 176.117 0.191 0.000 0.992 105 I CA -0.685 60.686 61.300 0.119 0.000 1.149 105 I CB 1.932 39.962 38.000 0.050 0.000 1.315 105 I HN 0.199 nan 8.210 nan 0.000 0.446 106 C N 7.727 127.111 119.300 0.139 0.000 2.498 106 C HA 0.617 5.077 4.460 -0.000 0.000 0.316 106 C C -0.345 174.703 174.990 0.097 0.000 1.209 106 C CA -0.485 58.627 59.018 0.158 0.000 1.518 106 C CB 0.511 28.325 27.740 0.125 0.000 2.147 106 C HN 0.674 nan 8.230 nan 0.000 0.483 107 I N 5.711 126.339 120.570 0.097 0.000 2.328 107 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 107 I C -0.051 176.192 176.117 0.209 0.000 1.012 107 I CA -0.127 61.221 61.300 0.079 0.000 1.195 107 I CB 0.840 38.804 38.000 -0.060 0.000 1.350 107 I HN 0.587 nan 8.210 nan 0.000 0.464 108 C N 5.336 124.740 119.300 0.174 0.000 2.388 108 C HA 0.215 4.675 4.460 -0.000 0.000 0.362 108 C C 1.675 176.753 174.990 0.147 0.000 1.266 108 C CA -0.677 58.432 59.018 0.152 0.000 2.028 108 C CB 0.461 28.241 27.740 0.066 0.000 2.440 108 C HN 0.807 nan 8.230 nan 0.000 0.547 109 N N 1.303 120.002 118.700 -0.002 0.000 2.322 109 N HA 0.217 4.957 4.740 -0.000 0.000 0.181 109 N C -0.012 175.421 175.510 -0.128 0.000 1.088 109 N CA 0.292 53.220 53.050 -0.204 0.000 0.885 109 N CB 0.508 38.619 38.487 -0.627 0.000 1.013 109 N HN 0.740 nan 8.380 nan 0.000 0.472 110 A N -0.315 122.455 122.820 -0.084 0.000 2.581 110 A HA 0.856 5.176 4.320 -0.000 0.000 0.290 110 A C -1.733 175.813 177.584 -0.063 0.000 1.119 110 A CA -0.210 51.781 52.037 -0.077 0.000 0.670 110 A CB 1.248 20.191 19.000 -0.094 0.000 1.280 110 A HN 0.440 nan 8.150 nan 0.000 0.425 111 A N -0.563 122.216 122.820 -0.068 0.000 2.606 111 A HA 0.683 5.003 4.320 -0.000 0.000 0.293 111 A C -1.107 176.416 177.584 -0.101 0.000 1.082 111 A CA -0.410 51.581 52.037 -0.078 0.000 0.685 111 A CB 0.890 19.861 19.000 -0.048 0.000 1.284 111 A HN 1.620 nan 8.150 nan 0.000 0.408 112 V N 1.525 121.342 119.914 -0.162 0.000 2.530 112 V HA 0.225 4.345 4.120 -0.000 0.000 0.282 112 V C 0.714 176.760 176.094 -0.079 0.000 1.048 112 V CA -0.052 62.119 62.300 -0.215 0.000 0.997 112 V CB 0.808 32.311 31.823 -0.533 0.000 0.987 112 V HN 0.788 nan 8.190 nan 0.000 0.477 113 R N 3.114 123.619 120.500 0.009 0.000 4.138 113 R HA 0.142 4.482 4.340 -0.000 0.000 0.206 113 R C 0.485 176.912 176.300 0.212 0.000 1.667 113 R CA -0.013 56.158 56.100 0.117 0.000 1.481 113 R CB -0.072 30.301 30.300 0.122 0.000 1.388 113 R HN 0.714 nan 8.270 nan 0.000 0.776 114 E N 2.423 122.692 120.200 0.114 0.000 2.368 114 E HA -0.034 4.316 4.350 -0.000 0.000 0.283 114 E C -0.446 176.207 176.600 0.088 0.000 1.476 114 E CA -0.258 56.208 56.400 0.109 0.000 1.786 114 E CB 0.038 29.807 29.700 0.114 0.000 1.518 114 E HN 0.420 nan 8.360 nan 0.000 0.456 115 D N -1.037 119.435 120.400 0.120 0.000 2.758 115 D HA 0.199 4.839 4.640 -0.000 0.000 0.262 115 D C 0.672 177.029 176.300 0.096 0.000 1.113 115 D CA -0.675 53.385 54.000 0.101 0.000 1.114 115 D CB 0.858 41.727 40.800 0.116 0.000 1.363 115 D HN 0.012 nan 8.370 nan 0.000 0.617 116 R N -0.772 119.785 120.500 0.095 0.000 2.215 116 R HA 0.254 4.594 4.340 -0.000 0.000 0.190 116 R C 1.902 178.284 176.300 0.137 0.000 0.968 116 R CA 1.051 57.201 56.100 0.083 0.000 1.122 116 R CB -0.787 29.531 30.300 0.030 0.000 1.151 116 R HN 0.287 nan 8.270 nan 0.000 0.582 117 V N 1.546 121.515 119.914 0.092 0.000 2.278 117 V HA -0.321 3.798 4.120 -0.000 0.000 0.251 117 V C 2.228 178.359 176.094 0.061 0.000 1.062 117 V CA 2.381 64.719 62.300 0.062 0.000 1.038 117 V CB -1.207 30.639 31.823 0.039 0.000 0.646 117 V HN 0.568 nan 8.190 nan 0.000 0.447 118 S N 0.021 115.768 115.700 0.080 0.000 2.382 118 S HA -0.282 4.188 4.470 -0.000 0.000 0.228 118 S C 1.827 176.384 174.600 -0.071 0.000 1.027 118 S CA 1.898 60.096 58.200 -0.003 0.000 0.991 118 S CB -0.778 62.410 63.200 -0.020 0.000 0.823 118 S HN 0.719 nan 8.310 nan 0.000 0.469 119 H N 1.457 120.530 119.070 0.005 0.000 2.457 119 H HA 0.256 4.812 4.556 -0.000 0.000 0.294 119 H C 1.781 177.091 175.328 -0.031 0.000 1.064 119 H CA 1.385 57.434 56.048 0.001 0.000 1.330 119 H CB -0.313 29.465 29.762 0.026 0.000 1.395 119 H HN 0.332 nan 8.280 nan 0.000 0.541 120 L N -0.501 120.767 121.223 0.075 0.000 2.478 120 L HA -0.065 4.274 4.340 -0.000 0.000 0.223 120 L C 1.109 177.951 176.870 -0.046 0.000 1.140 120 L CA 0.116 54.965 54.840 0.016 0.000 0.842 120 L CB 0.071 42.142 42.059 0.021 0.000 0.953 120 L HN 0.240 nan 8.230 nan 0.000 0.452 121 L N -1.022 120.157 121.223 -0.074 0.000 2.286 121 L HA 0.304 4.644 4.340 -0.000 0.000 0.203 121 L C 0.229 176.966 176.870 -0.223 0.000 1.068 121 L CA 0.916 55.680 54.840 -0.126 0.000 0.811 121 L CB 0.367 42.362 42.059 -0.106 0.000 0.989 121 L HN 0.028 nan 8.230 nan 0.000 0.467 122 I N -2.145 118.271 120.570 -0.257 0.000 2.841 122 I HA 0.288 4.458 4.170 -0.000 0.000 0.298 122 I C -0.496 175.459 176.117 -0.271 0.000 1.304 122 I CA -0.689 60.389 61.300 -0.371 0.000 1.019 122 I CB 1.347 39.050 38.000 -0.496 0.000 1.282 122 I HN 0.067 nan 8.210 nan 0.000 0.432 123 H N 4.680 123.712 119.070 -0.063 0.000 3.073 123 H HA 0.025 4.581 4.556 -0.000 0.000 0.340 123 H C 1.249 176.579 175.328 0.002 0.000 1.054 123 H CA 1.128 57.180 56.048 0.007 0.000 1.372 123 H CB 0.384 30.169 29.762 0.038 0.000 1.314 123 H HN 0.879 nan 8.280 nan 0.000 0.603 124 G N 2.659 111.564 108.800 0.176 0.000 2.475 124 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 124 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 124 G C 1.147 176.118 174.900 0.118 0.000 1.125 124 G CA 0.684 45.851 45.100 0.111 0.000 0.755 124 G HN 0.559 nan 8.290 nan 0.000 0.565 125 D N -0.385 120.104 120.400 0.149 0.000 2.263 125 D HA -0.042 4.598 4.640 -0.000 0.000 0.208 125 D C 0.763 177.131 176.300 0.112 0.000 0.971 125 D CA 0.032 54.099 54.000 0.112 0.000 0.867 125 D CB -0.166 40.689 40.800 0.092 0.000 0.929 125 D HN 0.268 nan 8.370 nan 0.000 0.492 126 F N 2.613 122.565 119.950 0.004 0.000 2.572 126 F HA 0.133 4.660 4.527 -0.000 0.000 0.370 126 F C -1.784 173.992 175.800 -0.040 0.000 1.103 126 F CA -1.733 56.257 58.000 -0.018 0.000 1.286 126 F CB 0.513 39.495 39.000 -0.031 0.000 1.105 126 F HN -0.147 nan 8.300 nan 0.000 0.583 127 P HA 0.288 nan 4.420 nan 0.000 0.286 127 P C -1.777 175.433 177.300 -0.149 0.000 1.261 127 P CA -0.606 62.346 63.100 -0.247 0.000 0.821 127 P CB 1.515 33.035 31.700 -0.300 0.000 1.013 128 A N 2.933 125.716 122.820 -0.062 0.000 2.366 128 A HA 0.495 4.815 4.320 -0.000 0.000 0.322 128 A C -0.413 177.135 177.584 -0.059 0.000 1.397 128 A CA -0.572 51.453 52.037 -0.020 0.000 0.984 128 A CB -0.136 18.857 19.000 -0.011 0.000 1.149 128 A HN 0.445 nan 8.150 nan 0.000 0.540 129 V N 3.104 122.981 119.914 -0.061 0.000 2.709 129 V HA 0.809 4.928 4.120 -0.000 0.000 0.308 129 V C 0.591 176.657 176.094 -0.047 0.000 1.062 129 V CA 0.240 62.496 62.300 -0.074 0.000 0.901 129 V CB 1.855 33.615 31.823 -0.104 0.000 1.003 129 V HN 1.089 nan 8.190 nan 0.000 0.425 130 G N 3.269 112.040 108.800 -0.049 0.000 2.588 130 G HA2 0.261 4.221 3.960 -0.000 0.000 0.281 130 G HA3 0.261 4.221 3.960 -0.000 0.000 0.281 130 G C -0.410 174.489 174.900 -0.001 0.000 1.236 130 G CA -0.325 44.760 45.100 -0.025 0.000 0.969 130 G HN 0.838 nan 8.290 nan 0.000 0.504 131 D N -0.452 119.961 120.400 0.022 0.000 2.308 131 D HA 0.025 4.665 4.640 -0.000 0.000 0.251 131 D C 0.910 177.268 176.300 0.096 0.000 1.127 131 D CA -0.587 53.449 54.000 0.060 0.000 0.876 131 D CB 0.975 41.803 40.800 0.047 0.000 1.176 131 D HN 0.091 nan 8.370 nan 0.000 0.446 132 F N 4.558 124.520 119.950 0.019 0.000 2.095 132 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 132 F C 1.362 177.236 175.800 0.124 0.000 1.104 132 F CA 1.820 59.854 58.000 0.057 0.000 1.232 132 F CB -0.110 38.906 39.000 0.026 0.000 0.987 132 F HN 0.421 nan 8.300 nan 0.000 0.475 133 D N 0.089 120.412 120.400 -0.129 0.000 2.104 133 D HA -0.195 4.444 4.640 -0.000 0.000 0.194 133 D C 2.409 178.591 176.300 -0.198 0.000 0.994 133 D CA 1.955 55.821 54.000 -0.223 0.000 0.830 133 D CB -0.452 40.349 40.800 0.002 0.000 0.959 133 D HN 0.228 nan 8.370 nan 0.000 0.452 134 V N 0.240 120.105 119.914 -0.082 0.000 2.343 134 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 134 V C 1.976 178.022 176.094 -0.080 0.000 1.051 134 V CA 1.553 63.815 62.300 -0.063 0.000 1.036 134 V CB -0.642 31.167 31.823 -0.024 0.000 0.654 134 V HN 0.283 nan 8.190 nan 0.000 0.451 135 Y N 1.472 121.647 120.300 -0.209 0.000 2.145 135 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 135 Y C 2.375 178.112 175.900 -0.272 0.000 1.145 135 Y CA 2.279 60.260 58.100 -0.199 0.000 1.148 135 Y CB -0.426 37.941 38.460 -0.154 0.000 0.981 135 Y HN 0.390 nan 8.280 nan 0.000 0.507 136 D N -0.808 119.332 120.400 -0.434 0.000 2.117 136 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 136 D C 2.221 178.328 176.300 -0.322 0.000 0.987 136 D CA 2.242 55.943 54.000 -0.498 0.000 0.829 136 D CB -0.373 39.962 40.800 -0.776 0.000 0.961 136 D HN 0.544 nan 8.370 nan 0.000 0.460 137 T N -1.537 112.865 114.554 -0.252 0.000 2.821 137 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 137 T C 2.351 176.956 174.700 -0.159 0.000 1.046 137 T CA 0.865 62.868 62.100 -0.161 0.000 1.139 137 T CB -0.723 68.079 68.868 -0.111 0.000 0.871 137 T HN 0.174 nan 8.240 nan 0.000 0.454 138 L N 1.187 122.297 121.223 -0.189 0.000 2.046 138 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 138 L C 2.958 179.707 176.870 -0.203 0.000 1.077 138 L CA 1.310 56.045 54.840 -0.175 0.000 0.747 138 L CB -0.652 41.305 42.059 -0.171 0.000 0.896 138 L HN 0.292 nan 8.230 nan 0.000 0.432 139 N N 0.119 118.638 118.700 -0.301 0.000 2.142 139 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 139 N C 1.778 177.186 175.510 -0.170 0.000 1.023 139 N CA 1.184 54.068 53.050 -0.276 0.000 0.852 139 N CB -0.061 38.193 38.487 -0.389 0.000 0.998 139 N HN 0.345 nan 8.380 nan 0.000 0.424 140 K N 0.264 120.574 120.400 -0.150 0.000 2.097 140 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 140 K C 2.226 178.785 176.600 -0.069 0.000 1.050 140 K CA 0.838 57.069 56.287 -0.093 0.000 0.938 140 K CB -0.075 32.378 32.500 -0.079 0.000 0.718 140 K HN 0.175 nan 8.250 nan 0.000 0.442 141 C N 0.544 119.802 119.300 -0.070 0.000 2.429 141 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 141 C C 2.887 177.854 174.990 -0.039 0.000 1.262 141 C CA 0.788 59.782 59.018 -0.040 0.000 1.733 141 C CB -0.846 26.874 27.740 -0.035 0.000 2.010 141 C HN 0.542 nan 8.230 nan 0.000 0.483 142 A N 0.127 122.909 122.820 -0.063 0.000 1.883 142 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 142 A C 2.060 179.613 177.584 -0.051 0.000 1.186 142 A CA 1.831 53.833 52.037 -0.059 0.000 0.624 142 A CB -0.659 18.291 19.000 -0.084 0.000 0.822 142 A HN 0.746 nan 8.150 nan 0.000 0.444 143 Q N -0.518 119.247 119.800 -0.059 0.000 2.050 143 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 143 Q C 1.959 177.941 176.000 -0.030 0.000 0.980 143 Q CA 1.727 57.502 55.803 -0.048 0.000 0.840 143 Q CB -0.237 28.471 28.738 -0.051 0.000 0.898 143 Q HN 0.775 nan 8.270 nan 0.000 0.424 144 E N 0.321 120.506 120.200 -0.024 0.000 2.265 144 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 144 E C 1.379 177.978 176.600 -0.001 0.000 0.996 144 E CA 0.650 57.044 56.400 -0.011 0.000 0.832 144 E CB 0.042 29.738 29.700 -0.006 0.000 0.756 144 E HN 0.349 nan 8.360 nan 0.000 0.491 145 L N 0.852 122.074 121.223 -0.001 0.000 2.628 145 L HA 0.103 4.443 4.340 -0.000 0.000 0.229 145 L C -0.100 176.773 176.870 0.006 0.000 1.137 145 L CA -0.270 54.577 54.840 0.012 0.000 0.909 145 L CB -0.167 41.904 42.059 0.020 0.000 1.137 145 L HN 0.053 nan 8.230 nan 0.000 0.470 146 N N 0.426 119.121 118.700 -0.008 0.000 2.725 146 N HA -0.149 4.591 4.740 -0.000 0.000 0.251 146 N C -0.635 174.862 175.510 -0.023 0.000 1.031 146 N CA 0.440 53.481 53.050 -0.015 0.000 0.720 146 N CB -1.299 37.186 38.487 -0.004 0.000 0.930 146 N HN 0.063 nan 8.380 nan 0.000 0.543 147 V N 1.598 121.492 119.914 -0.034 0.000 2.357 147 V HA 0.376 4.496 4.120 -0.000 0.000 0.284 147 V C -1.585 174.466 176.094 -0.073 0.000 1.018 147 V CA -1.271 61.000 62.300 -0.048 0.000 0.841 147 V CB 1.971 33.771 31.823 -0.037 0.000 0.991 147 V HN 0.051 nan 8.190 nan 0.000 0.437 148 P HA 0.425 nan 4.420 nan 0.000 0.279 148 P C -0.845 176.359 177.300 -0.159 0.000 1.239 148 P CA -0.015 63.001 63.100 -0.141 0.000 0.789 148 P CB 1.801 33.407 31.700 -0.157 0.000 0.933 149 V N -0.382 119.409 119.914 -0.204 0.000 3.159 149 V HA 0.631 4.751 4.120 -0.000 0.000 0.308 149 V C -0.726 175.220 176.094 -0.246 0.000 1.190 149 V CA -1.022 61.191 62.300 -0.145 0.000 1.037 149 V CB 1.647 33.432 31.823 -0.062 0.000 1.060 149 V HN 0.252 nan 8.190 nan 0.000 0.437 150 F N 0.632 120.578 119.950 -0.007 0.000 2.509 150 F HA 0.704 5.231 4.527 -0.000 0.000 0.334 150 F C 0.550 176.368 175.800 0.029 0.000 1.060 150 F CA -0.524 57.484 58.000 0.013 0.000 0.997 150 F CB 1.682 40.693 39.000 0.017 0.000 1.271 150 F HN 0.554 nan 8.300 nan 0.000 0.488 151 N N -0.176 118.685 118.700 0.268 0.000 2.235 151 N HA 0.722 5.462 4.740 -0.000 0.000 0.293 151 N C -0.570 175.064 175.510 0.206 0.000 1.083 151 N CA -0.453 52.741 53.050 0.241 0.000 0.801 151 N CB 2.255 40.910 38.487 0.279 0.000 1.559 151 N HN 0.859 nan 8.380 nan 0.000 0.472 152 G N 0.091 108.993 108.800 0.171 0.000 2.317 152 G HA2 0.231 4.191 3.960 -0.000 0.000 0.293 152 G HA3 0.231 4.191 3.960 -0.000 0.000 0.293 152 G C -1.516 173.409 174.900 0.041 0.000 1.287 152 G CA -0.824 44.330 45.100 0.089 0.000 0.850 152 G HN 0.386 nan 8.290 nan 0.000 0.515 153 I N 1.136 121.708 120.570 0.005 0.000 2.428 153 I HA 0.468 4.638 4.170 -0.000 0.000 0.289 153 I C 0.646 176.742 176.117 -0.036 0.000 1.019 153 I CA -0.308 60.974 61.300 -0.030 0.000 1.351 153 I CB 1.658 39.626 38.000 -0.053 0.000 1.412 153 I HN 0.387 nan 8.210 nan 0.000 0.513 154 S N 5.052 120.725 115.700 -0.046 0.000 2.475 154 S HA 0.481 4.951 4.470 -0.000 0.000 0.298 154 S C -0.606 173.940 174.600 -0.090 0.000 1.119 154 S CA -0.638 57.534 58.200 -0.048 0.000 1.085 154 S CB 1.360 64.549 63.200 -0.018 0.000 1.028 154 S HN 0.306 nan 8.310 nan 0.000 0.489 155 V N 4.872 124.727 119.914 -0.098 0.000 2.432 155 V HA 0.311 4.431 4.120 -0.000 0.000 0.271 155 V C 0.118 176.178 176.094 -0.057 0.000 1.046 155 V CA -0.217 62.000 62.300 -0.138 0.000 0.945 155 V CB 1.218 32.979 31.823 -0.104 0.000 0.992 155 V HN 0.935 nan 8.190 nan 0.000 0.471 156 S N 3.963 119.637 115.700 -0.045 0.000 2.543 156 S HA 0.276 4.746 4.470 -0.000 0.000 0.299 156 S C 0.124 174.744 174.600 0.033 0.000 1.125 156 S CA -0.163 58.042 58.200 0.009 0.000 1.098 156 S CB 0.755 63.966 63.200 0.018 0.000 1.063 156 S HN 0.768 nan 8.310 nan 0.000 0.493 157 S N 1.459 117.187 115.700 0.047 0.000 2.489 157 S HA 0.290 4.760 4.470 -0.000 0.000 0.291 157 S C 0.330 174.977 174.600 0.078 0.000 1.151 157 S CA -0.715 57.525 58.200 0.067 0.000 1.082 157 S CB 0.842 64.082 63.200 0.067 0.000 1.019 157 S HN 0.476 nan 8.310 nan 0.000 0.492 158 D N 2.710 123.156 120.400 0.076 0.000 2.363 158 D HA 0.082 4.722 4.640 -0.000 0.000 0.226 158 D C 0.220 176.578 176.300 0.097 0.000 1.020 158 D CA 0.675 54.722 54.000 0.078 0.000 0.892 158 D CB 0.025 40.861 40.800 0.061 0.000 0.900 158 D HN 0.513 nan 8.370 nan 0.000 0.531 159 M N 0.492 120.151 119.600 0.098 0.000 2.036 159 M HA 0.138 4.618 4.480 -0.000 0.000 0.337 159 M C -0.227 176.148 176.300 0.125 0.000 1.012 159 M CA -0.631 54.739 55.300 0.116 0.000 0.962 159 M CB 0.907 33.559 32.600 0.086 0.000 1.423 159 M HN -0.098 nan 8.290 nan 0.000 0.405 160 Y N 4.788 125.096 120.300 0.015 0.000 2.206 160 Y HA 0.056 4.606 4.550 -0.000 0.000 0.292 160 Y C -0.570 175.265 175.900 -0.109 0.000 1.123 160 Y CA 1.553 59.610 58.100 -0.072 0.000 1.142 160 Y CB 0.395 38.738 38.460 -0.195 0.000 1.006 160 Y HN 0.591 nan 8.280 nan 0.000 0.518 161 Y N 3.291 123.753 120.300 0.270 0.000 2.595 161 Y HA 0.316 4.865 4.550 -0.000 0.000 0.336 161 Y C -1.922 174.041 175.900 0.105 0.000 0.996 161 Y CA -2.993 55.215 58.100 0.180 0.000 1.260 161 Y CB -0.029 38.536 38.460 0.175 0.000 1.108 161 Y HN 0.069 nan 8.280 nan 0.000 0.509 162 P HA 0.099 nan 4.420 nan 0.000 0.274 162 P C -0.915 176.451 177.300 0.110 0.000 1.246 162 P CA -0.287 62.875 63.100 0.104 0.000 0.795 162 P CB 1.635 33.359 31.700 0.040 0.000 1.006 163 N N -0.272 118.472 118.700 0.073 0.000 2.813 163 N HA 0.308 5.048 4.740 -0.000 0.000 0.320 163 N C 0.145 175.679 175.510 0.039 0.000 1.315 163 N CA -1.033 52.052 53.050 0.058 0.000 0.871 163 N CB 1.222 39.737 38.487 0.048 0.000 1.241 163 N HN 0.162 nan 8.380 nan 0.000 0.602 164 K N -0.357 120.061 120.400 0.029 0.000 2.440 164 K HA 0.331 4.651 4.320 -0.000 0.000 0.206 164 K C 0.593 177.199 176.600 0.011 0.000 1.025 164 K CA -0.053 56.245 56.287 0.018 0.000 1.135 164 K CB 0.145 32.655 32.500 0.017 0.000 0.856 164 K HN 0.519 nan 8.250 nan 0.000 0.502 165 I N 0.264 120.841 120.570 0.012 0.000 2.900 165 I HA 0.040 4.210 4.170 -0.000 0.000 0.251 165 I C 0.508 176.627 176.117 0.003 0.000 1.102 165 I CA 0.148 61.452 61.300 0.007 0.000 1.457 165 I CB 0.333 38.339 38.000 0.009 0.000 1.285 165 I HN -0.030 nan 8.210 nan 0.000 0.459 166 I N 4.162 124.736 120.570 0.006 0.000 2.304 166 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 166 I C -2.063 174.053 176.117 -0.001 0.000 1.018 166 I CA -2.539 58.761 61.300 0.001 0.000 1.260 166 I CB -0.032 37.971 38.000 0.005 0.000 1.390 166 I HN -0.014 nan 8.210 nan 0.000 0.475 167 P HA 0.039 nan 4.420 nan 0.000 0.268 167 P C -0.032 177.255 177.300 -0.022 0.000 1.205 167 P CA -0.143 62.945 63.100 -0.019 0.000 0.771 167 P CB 0.925 32.606 31.700 -0.033 0.000 0.858 168 S N 2.196 117.886 115.700 -0.017 0.000 2.576 168 S HA 0.111 4.581 4.470 -0.000 0.000 0.276 168 S C 1.057 175.632 174.600 -0.042 0.000 1.339 168 S CA -0.448 57.744 58.200 -0.014 0.000 1.039 168 S CB 0.134 63.332 63.200 -0.003 0.000 0.902 168 S HN 0.347 nan 8.310 nan 0.000 0.516 169 R N 3.135 123.599 120.500 -0.059 0.000 2.334 169 R HA 0.249 4.588 4.340 -0.000 0.000 0.220 169 R C 1.474 177.667 176.300 -0.178 0.000 0.917 169 R CA 0.016 55.991 56.100 -0.208 0.000 1.073 169 R CB -0.205 29.900 30.300 -0.325 0.000 1.056 169 R HN 0.655 nan 8.270 nan 0.000 0.506 170 L N 0.511 121.757 121.223 0.039 0.000 2.083 170 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 170 L C 2.487 179.545 176.870 0.314 0.000 1.083 170 L CA 1.532 56.483 54.840 0.185 0.000 0.752 170 L CB -0.341 41.790 42.059 0.120 0.000 0.899 170 L HN 0.322 nan 8.230 nan 0.000 0.433 171 E N 0.201 120.503 120.200 0.170 0.000 2.072 171 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 171 E C 1.639 178.216 176.600 -0.037 0.000 0.985 171 E CA 1.214 57.601 56.400 -0.022 0.000 0.801 171 E CB 0.157 29.730 29.700 -0.211 0.000 0.750 171 E HN 0.407 nan 8.360 nan 0.000 0.452 172 D N 0.056 120.383 120.400 -0.122 0.000 2.106 172 D HA -0.205 4.434 4.640 -0.000 0.000 0.191 172 D C 1.785 178.044 176.300 -0.069 0.000 0.997 172 D CA 1.330 55.225 54.000 -0.175 0.000 0.834 172 D CB -0.618 39.963 40.800 -0.366 0.000 0.956 172 D HN 0.421 nan 8.370 nan 0.000 0.448 173 Y N 0.479 120.803 120.300 0.040 0.000 2.352 173 Y HA -0.145 4.405 4.550 -0.000 0.000 0.292 173 Y C 2.789 178.719 175.900 0.049 0.000 1.136 173 Y CA 0.627 58.749 58.100 0.037 0.000 1.227 173 Y CB 0.035 38.513 38.460 0.030 0.000 0.991 173 Y HN -0.072 nan 8.280 nan 0.000 0.545 174 S N 0.446 116.283 115.700 0.228 0.000 2.371 174 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 174 S C 1.874 176.534 174.600 0.100 0.000 1.029 174 S CA 1.190 59.502 58.200 0.187 0.000 0.978 174 S CB -0.090 63.270 63.200 0.267 0.000 0.833 174 S HN 0.375 nan 8.310 nan 0.000 0.466 175 K N 0.912 121.347 120.400 0.057 0.000 2.147 175 K HA 0.075 4.395 4.320 -0.000 0.000 0.205 175 K C 2.018 178.645 176.600 0.046 0.000 1.049 175 K CA 1.064 57.365 56.287 0.025 0.000 0.936 175 K CB -0.268 32.227 32.500 -0.010 0.000 0.722 175 K HN 0.414 nan 8.250 nan 0.000 0.446 176 A N 1.339 124.209 122.820 0.083 0.000 2.235 176 A HA -0.066 4.254 4.320 -0.000 0.000 0.208 176 A C 0.124 177.755 177.584 0.078 0.000 1.172 176 A CA 0.354 52.449 52.037 0.096 0.000 0.786 176 A CB -0.226 18.880 19.000 0.177 0.000 0.804 176 A HN 0.418 nan 8.150 nan 0.000 0.479 177 N N -2.513 116.230 118.700 0.071 0.000 2.901 177 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 177 N C 0.249 175.786 175.510 0.045 0.000 1.044 177 N CA 0.847 53.929 53.050 0.053 0.000 0.847 177 N CB -1.856 36.655 38.487 0.040 0.000 1.127 177 N HN 0.770 nan 8.380 nan 0.000 0.562 178 A N 0.159 123.014 122.820 0.058 0.000 2.462 178 A HA 0.627 4.947 4.320 -0.000 0.000 0.243 178 A C 1.432 179.024 177.584 0.013 0.000 1.076 178 A CA 0.706 52.755 52.037 0.020 0.000 0.773 178 A CB 0.507 19.516 19.000 0.014 0.000 1.010 178 A HN 0.386 nan 8.150 nan 0.000 0.493 179 A N 2.112 124.926 122.820 -0.009 0.000 1.887 179 A HA 0.408 4.728 4.320 -0.000 0.000 0.212 179 A C 1.038 178.583 177.584 -0.066 0.000 1.198 179 A CA 1.726 53.744 52.037 -0.032 0.000 0.628 179 A CB -0.700 18.292 19.000 -0.012 0.000 0.847 179 A HN 2.021 nan 8.150 nan 0.000 0.449 180 V N -4.319 115.561 119.914 -0.056 0.000 3.167 180 V HA 0.810 4.930 4.120 -0.000 0.000 0.310 180 V C -0.754 175.299 176.094 -0.069 0.000 1.207 180 V CA -0.714 61.542 62.300 -0.073 0.000 1.059 180 V CB 1.393 33.187 31.823 -0.049 0.000 1.079 180 V HN 0.511 nan 8.190 nan 0.000 0.446 181 V N 1.890 121.758 119.914 -0.076 0.000 2.577 181 V HA 0.902 5.022 4.120 -0.000 0.000 0.303 181 V C -0.545 175.550 176.094 0.000 0.000 1.042 181 V CA 0.434 62.697 62.300 -0.061 0.000 0.872 181 V CB 1.494 33.241 31.823 -0.127 0.000 0.998 181 V HN 1.405 nan 8.190 nan 0.000 0.423 182 E N 5.821 126.040 120.200 0.031 0.000 2.334 182 E HA 0.590 4.940 4.350 -0.000 0.000 0.200 182 E C -0.339 176.314 176.600 0.089 0.000 0.855 182 E CA -0.619 55.832 56.400 0.084 0.000 0.882 182 E CB 1.171 30.923 29.700 0.087 0.000 1.993 182 E HN 0.411 nan 8.360 nan 0.000 0.412 183 M N -0.721 118.939 119.600 0.099 0.000 2.327 183 M HA 0.358 4.837 4.480 -0.000 0.000 0.365 183 M C -0.180 176.158 176.300 0.063 0.000 0.992 183 M CA 0.225 55.577 55.300 0.086 0.000 0.985 183 M CB 0.832 33.492 32.600 0.102 0.000 1.673 183 M HN 0.425 nan 8.290 nan 0.000 0.586 184 E N -0.162 120.074 120.200 0.059 0.000 2.489 184 E HA 0.146 4.496 4.350 -0.000 0.000 0.208 184 E C 1.308 177.949 176.600 0.068 0.000 0.814 184 E CA -0.068 56.359 56.400 0.044 0.000 1.348 184 E CB 0.190 29.855 29.700 -0.058 0.000 1.334 184 E HN 0.089 nan 8.360 nan 0.000 0.672 185 L N 1.716 122.965 121.223 0.043 0.000 2.010 185 L HA -0.262 4.078 4.340 -0.000 0.000 0.219 185 L C 2.132 179.001 176.870 -0.001 0.000 1.077 185 L CA 2.459 57.305 54.840 0.009 0.000 0.773 185 L CB -0.875 41.189 42.059 0.008 0.000 0.892 185 L HN 0.212 nan 8.230 nan 0.000 0.436 186 A N -2.225 120.603 122.820 0.013 0.000 1.908 186 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 186 A C 2.264 179.868 177.584 0.034 0.000 1.181 186 A CA 2.451 54.496 52.037 0.013 0.000 0.627 186 A CB -1.199 17.812 19.000 0.019 0.000 0.818 186 A HN 0.537 nan 8.150 nan 0.000 0.445 187 T N 0.062 114.658 114.554 0.070 0.000 2.746 187 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 187 T C 1.835 176.606 174.700 0.118 0.000 1.039 187 T CA 1.528 63.696 62.100 0.112 0.000 1.142 187 T CB -0.386 68.574 68.868 0.153 0.000 0.866 187 T HN 0.346 nan 8.240 nan 0.000 0.444 188 L N 0.944 122.194 121.223 0.046 0.000 2.017 188 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 188 L C 2.301 179.058 176.870 -0.188 0.000 1.073 188 L CA 1.784 56.442 54.840 -0.303 0.000 0.745 188 L CB -0.701 40.999 42.059 -0.597 0.000 0.894 188 L HN 0.253 nan 8.230 nan 0.000 0.432 189 M N -1.744 117.797 119.600 -0.098 0.000 2.080 189 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 189 M C 2.102 178.405 176.300 0.005 0.000 1.068 189 M CA 1.797 57.066 55.300 -0.051 0.000 1.109 189 M CB -0.557 32.025 32.600 -0.030 0.000 1.342 189 M HN 0.162 nan 8.290 nan 0.000 0.405 190 V N 0.624 120.558 119.914 0.034 0.000 2.343 190 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 190 V C 2.208 178.317 176.094 0.024 0.000 1.051 190 V CA 1.675 64.020 62.300 0.074 0.000 1.036 190 V CB -0.572 31.282 31.823 0.052 0.000 0.654 190 V HN 0.439 nan 8.190 nan 0.000 0.451 191 I N 0.641 121.217 120.570 0.010 0.000 2.252 191 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 191 I C 2.600 178.711 176.117 -0.011 0.000 1.102 191 I CA 1.585 62.889 61.300 0.007 0.000 1.385 191 I CB -0.927 37.111 38.000 0.063 0.000 1.064 191 I HN 0.408 nan 8.210 nan 0.000 0.414 192 G N 0.894 109.673 108.800 -0.035 0.000 2.446 192 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 192 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 192 G C 1.759 176.661 174.900 0.003 0.000 1.168 192 G CA 1.608 46.685 45.100 -0.039 0.000 0.771 192 G HN 0.456 nan 8.290 nan 0.000 0.551 193 T N -0.259 114.319 114.554 0.041 0.000 2.821 193 T HA 0.067 4.417 4.350 -0.000 0.000 0.267 193 T C 2.421 177.158 174.700 0.062 0.000 1.046 193 T CA 0.967 63.121 62.100 0.090 0.000 1.139 193 T CB -0.263 68.732 68.868 0.211 0.000 0.871 193 T HN 0.186 nan 8.240 nan 0.000 0.454 194 L N -0.131 121.095 121.223 0.005 0.000 2.156 194 L HA 0.113 4.453 4.340 -0.000 0.000 0.208 194 L C 2.767 179.620 176.870 -0.027 0.000 1.095 194 L CA 0.887 55.694 54.840 -0.055 0.000 0.770 194 L CB -0.303 41.690 42.059 -0.111 0.000 0.914 194 L HN 0.136 nan 8.230 nan 0.000 0.439 195 R N 0.477 120.970 120.500 -0.012 0.000 2.388 195 R HA 0.104 4.444 4.340 -0.000 0.000 0.247 195 R C -0.015 176.288 176.300 0.004 0.000 0.931 195 R CA -0.111 55.986 56.100 -0.006 0.000 1.082 195 R CB 0.037 30.334 30.300 -0.005 0.000 1.135 195 R HN 0.223 nan 8.270 nan 0.000 0.525 196 K N 0.455 120.863 120.400 0.014 0.000 3.150 196 K HA -0.129 4.191 4.320 -0.000 0.000 0.267 196 K C -0.825 175.786 176.600 0.018 0.000 1.028 196 K CA 0.417 56.718 56.287 0.024 0.000 0.753 196 K CB -1.437 31.079 32.500 0.027 0.000 1.288 196 K HN -0.052 nan 8.250 nan 0.000 0.473 197 V N 1.204 121.121 119.914 0.004 0.000 2.540 197 V HA 0.189 4.309 4.120 -0.000 0.000 0.302 197 V C 0.324 176.409 176.094 -0.016 0.000 1.035 197 V CA -0.863 61.429 62.300 -0.014 0.000 0.873 197 V CB 1.841 33.641 31.823 -0.038 0.000 0.992 197 V HN 0.138 nan 8.190 nan 0.000 0.428 198 K N 3.265 123.661 120.400 -0.007 0.000 2.349 198 K HA 0.418 4.738 4.320 -0.000 0.000 0.288 198 K C 0.282 176.858 176.600 -0.040 0.000 1.058 198 K CA -0.094 56.193 56.287 -0.000 0.000 0.953 198 K CB 0.854 33.375 32.500 0.035 0.000 0.997 198 K HN 0.888 nan 8.250 nan 0.000 0.477 199 T N -0.768 113.758 114.554 -0.046 0.000 2.942 199 T HA 0.786 5.136 4.350 -0.000 0.000 0.289 199 T C 0.210 174.881 174.700 -0.049 0.000 1.044 199 T CA -0.824 61.227 62.100 -0.081 0.000 1.023 199 T CB 2.117 70.912 68.868 -0.122 0.000 1.123 199 T HN 0.619 nan 8.240 nan 0.000 0.512 200 G N -1.365 107.400 108.800 -0.058 0.000 2.645 200 G HA2 0.735 4.695 3.960 -0.000 0.000 0.292 200 G HA3 0.735 4.695 3.960 -0.000 0.000 0.292 200 G C -0.830 174.057 174.900 -0.021 0.000 1.415 200 G CA -0.568 44.521 45.100 -0.017 0.000 0.785 200 G HN 1.280 nan 8.290 nan 0.000 0.483 201 G N -0.827 107.981 108.800 0.014 0.000 2.761 201 G HA2 0.577 4.537 3.960 -0.000 0.000 0.296 201 G HA3 0.577 4.537 3.960 -0.000 0.000 0.296 201 G C -1.731 173.187 174.900 0.030 0.000 1.416 201 G CA -0.415 44.694 45.100 0.016 0.000 1.105 201 G HN 1.029 nan 8.290 nan 0.000 0.565 202 I N 2.239 122.820 120.570 0.018 0.000 2.466 202 I HA 0.742 4.912 4.170 -0.000 0.000 0.289 202 I C -1.329 174.805 176.117 0.028 0.000 1.026 202 I CA -1.209 60.101 61.300 0.016 0.000 1.078 202 I CB 1.531 39.523 38.000 -0.012 0.000 1.249 202 I HN 0.378 nan 8.210 nan 0.000 0.429 203 L N 7.662 128.908 121.223 0.038 0.000 2.354 203 L HA 0.615 4.955 4.340 -0.000 0.000 0.264 203 L C -0.789 176.105 176.870 0.040 0.000 1.008 203 L CA -0.702 54.163 54.840 0.042 0.000 0.819 203 L CB 2.355 44.443 42.059 0.048 0.000 1.339 203 L HN 0.542 nan 8.230 nan 0.000 0.420 204 I N 1.193 121.784 120.570 0.035 0.000 2.474 204 I HA 0.449 4.618 4.170 -0.000 0.000 0.294 204 I C -0.659 175.475 176.117 0.029 0.000 1.005 204 I CA -0.857 60.461 61.300 0.029 0.000 1.113 204 I CB 1.901 39.910 38.000 0.014 0.000 1.289 204 I HN 0.250 nan 8.210 nan 0.000 0.436 205 V N 7.139 127.067 119.914 0.023 0.000 2.508 205 V HA 0.107 4.227 4.120 -0.000 0.000 0.281 205 V C 0.546 176.651 176.094 0.017 0.000 1.041 205 V CA -0.091 62.221 62.300 0.021 0.000 1.016 205 V CB 0.928 32.749 31.823 -0.004 0.000 0.984 205 V HN 0.863 nan 8.190 nan 0.000 0.478 206 D N 2.473 122.900 120.400 0.045 0.000 2.431 206 D HA 0.374 5.014 4.640 -0.000 0.000 0.213 206 D C 0.479 176.807 176.300 0.047 0.000 1.130 206 D CA 0.643 54.632 54.000 -0.019 0.000 0.834 206 D CB 1.152 41.913 40.800 -0.064 0.000 0.985 206 D HN 0.727 nan 8.370 nan 0.000 0.504 207 G N -0.967 107.936 108.800 0.171 0.000 2.345 207 G HA2 0.298 4.258 3.960 -0.000 0.000 0.285 207 G HA3 0.298 4.258 3.960 -0.000 0.000 0.285 207 G C -1.891 173.125 174.900 0.195 0.000 1.297 207 G CA -0.320 44.955 45.100 0.292 0.000 0.875 207 G HN 0.364 nan 8.290 nan 0.000 0.506 208 C N 2.244 121.640 119.300 0.161 0.000 2.522 208 C HA 0.705 5.164 4.460 -0.000 0.000 0.344 208 C C -1.209 173.480 174.990 -0.502 0.000 1.104 208 C CA -1.161 57.764 59.018 -0.154 0.000 1.317 208 C CB 1.329 29.020 27.740 -0.082 0.000 1.896 208 C HN 0.593 nan 8.230 nan 0.000 0.443 209 P HA -0.141 nan 4.420 nan 0.000 0.222 209 P C 1.283 178.047 177.300 -0.894 0.000 1.142 209 P CA 1.579 63.538 63.100 -1.902 0.000 0.788 209 P CB -0.069 30.587 31.700 -1.739 0.000 0.767 210 F N 0.341 120.018 119.950 -0.454 0.000 2.407 210 F HA 0.018 4.545 4.527 -0.000 0.000 0.299 210 F C 1.961 177.674 175.800 -0.144 0.000 1.097 210 F CA 0.475 58.327 58.000 -0.247 0.000 1.422 210 F CB -0.137 38.764 39.000 -0.165 0.000 1.067 210 F HN -0.118 nan 8.300 nan 0.000 0.539 211 K N -1.145 119.287 120.400 0.054 0.000 2.564 211 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 211 K C 0.686 177.418 176.600 0.219 0.000 1.053 211 K CA -0.372 55.987 56.287 0.120 0.000 1.072 211 K CB 0.132 32.705 32.500 0.121 0.000 0.822 211 K HN 0.099 nan 8.250 nan 0.000 0.497 212 W N 2.674 123.984 121.300 0.017 0.000 2.335 212 W HA -0.199 4.461 4.660 -0.000 0.000 0.311 212 W C 1.603 178.131 176.519 0.015 0.000 1.213 212 W CA 1.726 59.065 57.345 -0.011 0.000 1.274 212 W CB -0.815 28.579 29.460 -0.110 0.000 1.148 212 W HN 0.326 nan 8.180 nan 0.000 0.498 213 D N -0.260 120.294 120.400 0.255 0.000 2.384 213 D HA -0.197 4.443 4.640 -0.000 0.000 0.222 213 D C 1.065 177.438 176.300 0.122 0.000 0.976 213 D CA 1.245 55.337 54.000 0.153 0.000 0.915 213 D CB -0.869 40.001 40.800 0.117 0.000 0.896 213 D HN 0.330 nan 8.370 nan 0.000 0.523 214 E N -0.845 119.438 120.200 0.139 0.000 2.476 214 E HA 0.281 4.631 4.350 -0.000 0.000 0.199 214 E C 1.095 177.765 176.600 0.117 0.000 1.021 214 E CA 0.330 56.795 56.400 0.109 0.000 0.907 214 E CB 0.576 30.336 29.700 0.099 0.000 0.974 214 E HN 0.418 nan 8.360 nan 0.000 0.489 215 G N 2.480 111.372 108.800 0.152 0.000 2.148 215 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.203 215 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.203 215 G C 0.021 175.035 174.900 0.190 0.000 0.993 215 G CA -0.006 45.184 45.100 0.151 0.000 0.661 215 G HN 0.219 nan 8.290 nan 0.000 0.518 216 D N 0.191 120.735 120.400 0.240 0.000 2.671 216 D HA 0.467 5.107 4.640 -0.000 0.000 0.228 216 D C -0.545 176.001 176.300 0.411 0.000 1.102 216 D CA 0.034 54.187 54.000 0.255 0.000 1.044 216 D CB -0.722 40.209 40.800 0.219 0.000 1.113 216 D HN 0.210 nan 8.370 nan 0.000 0.480 217 F N 1.237 121.254 119.950 0.112 0.000 2.639 217 F HA 0.230 4.757 4.527 -0.000 0.000 0.320 217 F C -1.628 174.185 175.800 0.021 0.000 1.128 217 F CA -0.996 57.043 58.000 0.065 0.000 1.037 217 F CB 1.410 40.363 39.000 -0.079 0.000 1.288 217 F HN -0.215 nan 8.300 nan 0.000 0.463 218 D N 4.684 124.669 120.400 -0.692 0.000 2.217 218 D HA 0.311 4.951 4.640 -0.000 0.000 0.243 218 D C 0.442 176.224 176.300 -0.864 0.000 1.054 218 D CA -0.325 53.361 54.000 -0.523 0.000 0.838 218 D CB 1.575 42.196 40.800 -0.297 0.000 1.162 218 D HN 0.514 nan 8.370 nan 0.000 0.472 219 N N 1.235 119.667 118.700 -0.447 0.000 2.300 219 N HA -0.027 4.713 4.740 -0.000 0.000 0.179 219 N C -0.260 175.129 175.510 -0.202 0.000 1.016 219 N CA 0.665 53.545 53.050 -0.283 0.000 0.876 219 N CB 0.397 38.849 38.487 -0.060 0.000 0.979 219 N HN 0.431 nan 8.380 nan 0.000 0.432 220 N N 0.563 119.160 118.700 -0.172 0.000 2.238 220 N HA 0.334 5.074 4.740 -0.000 0.000 0.302 220 N C -0.583 174.861 175.510 -0.110 0.000 1.072 220 N CA -0.424 52.560 53.050 -0.111 0.000 0.792 220 N CB 2.357 40.804 38.487 -0.067 0.000 1.425 220 N HN -0.088 nan 8.380 nan 0.000 0.478 221 L N 0.696 121.871 121.223 -0.081 0.000 2.439 221 L HA 0.367 4.707 4.340 -0.000 0.000 0.261 221 L C 0.420 177.270 176.870 -0.034 0.000 1.153 221 L CA -1.032 53.772 54.840 -0.061 0.000 0.808 221 L CB 0.744 42.777 42.059 -0.044 0.000 1.126 221 L HN 0.127 nan 8.230 nan 0.000 0.460 222 V N 3.312 123.213 119.914 -0.021 0.000 2.529 222 V HA -0.004 4.116 4.120 -0.000 0.000 0.292 222 V C -1.265 174.845 176.094 0.026 0.000 1.028 222 V CA -0.761 61.542 62.300 0.004 0.000 1.074 222 V CB 0.773 32.602 31.823 0.010 0.000 0.958 222 V HN 0.700 nan 8.190 nan 0.000 0.481 223 P HA -0.252 nan 4.420 nan 0.000 0.214 223 P C 1.699 179.057 177.300 0.098 0.000 1.172 223 P CA 1.876 65.003 63.100 0.045 0.000 0.925 223 P CB -0.019 31.700 31.700 0.033 0.000 0.793 224 H N -0.497 118.569 119.070 -0.006 0.000 2.292 224 H HA -0.233 4.323 4.556 -0.000 0.000 0.292 224 H C 2.081 177.408 175.328 -0.002 0.000 1.100 224 H CA 1.742 57.788 56.048 -0.002 0.000 1.238 224 H CB -0.034 29.728 29.762 0.000 0.000 1.355 224 H HN 0.189 nan 8.280 nan 0.000 0.484 225 Q N -0.123 119.701 119.800 0.040 0.000 2.020 225 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 225 Q C 2.564 178.564 176.000 -0.001 0.000 0.982 225 Q CA 1.316 57.091 55.803 -0.047 0.000 0.838 225 Q CB -0.131 28.576 28.738 -0.053 0.000 0.899 225 Q HN 0.396 nan 8.270 nan 0.000 0.423 226 L N 1.368 122.599 121.223 0.012 0.000 2.079 226 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 226 L C 2.194 179.072 176.870 0.013 0.000 1.081 226 L CA 1.918 56.761 54.840 0.005 0.000 0.752 226 L CB -0.467 41.591 42.059 -0.002 0.000 0.896 226 L HN 0.231 nan 8.230 nan 0.000 0.433 227 E N -0.774 119.450 120.200 0.040 0.000 2.077 227 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 227 E C 1.829 178.457 176.600 0.047 0.000 0.989 227 E CA 1.307 57.735 56.400 0.046 0.000 0.800 227 E CB -0.032 29.715 29.700 0.077 0.000 0.746 227 E HN 0.605 nan 8.360 nan 0.000 0.452 228 N N 0.680 119.417 118.700 0.062 0.000 2.084 228 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 228 N C 1.899 177.413 175.510 0.007 0.000 1.030 228 N CA 1.440 54.513 53.050 0.039 0.000 0.849 228 N CB -0.458 38.034 38.487 0.008 0.000 1.012 228 N HN 0.306 nan 8.380 nan 0.000 0.423 229 M N 0.691 120.289 119.600 -0.003 0.000 2.108 229 M HA -0.104 4.375 4.480 -0.000 0.000 0.261 229 M C 1.755 178.041 176.300 -0.025 0.000 1.066 229 M CA 1.380 56.672 55.300 -0.013 0.000 1.107 229 M CB -0.040 32.555 32.600 -0.008 0.000 1.356 229 M HN 0.038 nan 8.290 nan 0.000 0.406 230 I N -0.015 120.539 120.570 -0.026 0.000 2.252 230 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 230 I C 2.280 178.353 176.117 -0.074 0.000 1.102 230 I CA 1.302 62.572 61.300 -0.051 0.000 1.385 230 I CB -0.516 37.454 38.000 -0.050 0.000 1.064 230 I HN 0.309 nan 8.210 nan 0.000 0.414 231 K N 0.899 121.277 120.400 -0.036 0.000 2.097 231 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 231 K C 2.076 178.674 176.600 -0.004 0.000 1.049 231 K CA 1.348 57.629 56.287 -0.011 0.000 0.933 231 K CB -0.089 32.443 32.500 0.053 0.000 0.717 231 K HN 0.292 nan 8.250 nan 0.000 0.442 232 I N 0.657 121.217 120.570 -0.016 0.000 2.142 232 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 232 I C 2.504 178.588 176.117 -0.055 0.000 1.078 232 I CA 1.181 62.465 61.300 -0.027 0.000 1.343 232 I CB -0.450 37.528 38.000 -0.038 0.000 1.046 232 I HN 0.145 nan 8.210 nan 0.000 0.405 233 A N 1.125 123.899 122.820 -0.076 0.000 1.883 233 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 233 A C 2.319 179.803 177.584 -0.168 0.000 1.186 233 A CA 1.583 53.553 52.037 -0.111 0.000 0.624 233 A CB -0.971 17.973 19.000 -0.095 0.000 0.822 233 A HN 0.388 nan 8.150 nan 0.000 0.444 234 L N -0.854 120.264 121.223 -0.175 0.000 2.046 234 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 234 L C 2.862 179.707 176.870 -0.041 0.000 1.077 234 L CA 1.067 55.766 54.840 -0.235 0.000 0.747 234 L CB -0.924 40.787 42.059 -0.580 0.000 0.896 234 L HN 0.512 nan 8.230 nan 0.000 0.432 235 G N -0.301 108.538 108.800 0.065 0.000 2.440 235 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 235 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 235 G C 1.767 176.698 174.900 0.051 0.000 1.154 235 G CA 0.886 46.091 45.100 0.176 0.000 0.767 235 G HN 0.471 nan 8.290 nan 0.000 0.552 236 A N 0.070 122.862 122.820 -0.047 0.000 1.873 236 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 236 A C 2.606 180.106 177.584 -0.140 0.000 1.186 236 A CA 1.787 53.771 52.037 -0.088 0.000 0.616 236 A CB -1.057 17.876 19.000 -0.112 0.000 0.823 236 A HN 0.422 nan 8.150 nan 0.000 0.442 237 C N -0.848 118.270 119.300 -0.303 0.000 2.413 237 C HA -0.011 4.449 4.460 -0.000 0.000 0.276 237 C C 3.314 178.110 174.990 -0.324 0.000 1.248 237 C CA 0.839 59.528 59.018 -0.548 0.000 1.742 237 C CB -1.477 25.440 27.740 -1.372 0.000 2.017 237 C HN 0.699 nan 8.230 nan 0.000 0.481 238 A N 0.818 123.583 122.820 -0.092 0.000 1.865 238 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 238 A C 2.169 179.834 177.584 0.134 0.000 1.191 238 A CA 1.922 54.103 52.037 0.239 0.000 0.623 238 A CB -0.532 18.694 19.000 0.377 0.000 0.826 238 A HN 0.707 nan 8.150 nan 0.000 0.444 239 K N -0.570 119.872 120.400 0.071 0.000 2.097 239 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 239 K C 1.844 178.476 176.600 0.054 0.000 1.049 239 K CA 1.402 57.718 56.287 0.049 0.000 0.933 239 K CB -0.380 32.131 32.500 0.018 0.000 0.717 239 K HN 0.473 nan 8.250 nan 0.000 0.442 240 L N 0.299 121.549 121.223 0.044 0.000 2.217 240 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 240 L C 2.468 179.478 176.870 0.234 0.000 1.107 240 L CA 0.660 55.562 54.840 0.103 0.000 0.783 240 L CB -0.366 41.726 42.059 0.055 0.000 0.919 240 L HN 0.162 nan 8.230 nan 0.000 0.442 241 A N -0.650 122.283 122.820 0.189 0.000 1.968 241 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 241 A C 2.322 180.066 177.584 0.266 0.000 1.169 241 A CA 1.810 54.010 52.037 0.270 0.000 0.638 241 A CB -0.716 18.442 19.000 0.265 0.000 0.812 241 A HN 0.320 nan 8.150 nan 0.000 0.446 242 T N 0.383 115.040 114.554 0.172 0.000 2.803 242 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 242 T C 1.711 176.448 174.700 0.061 0.000 1.052 242 T CA 1.834 63.999 62.100 0.108 0.000 1.136 242 T CB -0.232 68.677 68.868 0.069 0.000 0.864 242 T HN 0.583 nan 8.240 nan 0.000 0.467 243 K N -0.090 120.321 120.400 0.018 0.000 2.439 243 K HA -0.004 4.316 4.320 -0.000 0.000 0.197 243 K C 0.818 177.209 176.600 -0.349 0.000 1.041 243 K CA 0.882 57.052 56.287 -0.196 0.000 0.970 243 K CB 0.032 32.335 32.500 -0.328 0.000 0.773 243 K HN 0.493 nan 8.250 nan 0.000 0.479 244 Y N -0.520 119.802 120.300 0.037 0.000 2.481 244 Y HA 0.331 4.881 4.550 -0.000 0.000 0.247 244 Y C 0.789 176.714 175.900 0.042 0.000 1.151 244 Y CA -0.769 57.353 58.100 0.037 0.000 1.238 244 Y CB 0.336 38.820 38.460 0.040 0.000 1.179 244 Y HN -0.074 nan 8.280 nan 0.000 0.524 245 A N 0.000 122.915 122.820 0.158 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.106 52.037 0.115 0.000 0.836 245 A CB 0.000 19.060 19.000 0.101 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486