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 3h07_1_A DATA FIRST_RESID 4 DATA SEQUENCE TLLSDFGTPV ERVERAIDAL RNGRGVMVLD DESRENEGDM VFAAEAMTLE DATA SEQUENCE QMALTIRHGS GIVCLCITDE RRQQLDLPMM VTHNSSQFQT AFTVTIEAAE DATA SEQUENCE GVTTGVSAAD RLTTIRKAIA DNAKPADLNR PGHVFPLRGQ PGGVLSRRGH DATA SEQUENCE TEASIDLATL AGYKPAGVLC ELTNDDGSMA HAPEVIAFAK LHDMPVVTID DATA SEQUENCE DLAAYLQSR 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.717 174.700 0.028 0.000 1.109 4 T CA 0.000 62.111 62.100 0.019 0.000 1.349 4 T CB 0.000 68.880 68.868 0.021 0.000 0.612 5 L N 0.073 121.313 121.223 0.028 0.000 2.353 5 L HA 0.159 4.499 4.340 0.000 0.000 0.220 5 L C 1.695 178.618 176.870 0.088 0.000 1.133 5 L CA 1.001 55.863 54.840 0.038 0.000 0.798 5 L CB -0.428 41.641 42.059 0.016 0.000 0.922 5 L HN 0.535 nan 8.230 nan 0.000 0.445 6 L N -1.985 119.305 121.223 0.112 0.000 2.700 6 L HA 0.109 4.449 4.340 0.000 0.000 0.234 6 L C 2.073 179.081 176.870 0.230 0.000 1.156 6 L CA -0.187 54.796 54.840 0.238 0.000 0.946 6 L CB 0.168 42.319 42.059 0.154 0.000 1.216 6 L HN 0.019 nan 8.230 nan 0.000 0.493 7 S N 0.428 116.187 115.700 0.099 0.000 2.399 7 S HA -0.216 4.254 4.470 0.000 0.000 0.231 7 S C 2.052 176.652 174.600 0.001 0.000 1.022 7 S CA 1.683 59.913 58.200 0.049 0.000 0.983 7 S CB -0.307 62.903 63.200 0.017 0.000 0.803 7 S HN 0.717 nan 8.310 nan 0.000 0.480 8 D N -0.049 120.295 120.400 -0.093 0.000 2.271 8 D HA -0.115 4.525 4.640 0.000 0.000 0.207 8 D C 1.398 177.478 176.300 -0.368 0.000 0.983 8 D CA 1.139 54.975 54.000 -0.274 0.000 0.878 8 D CB -0.750 39.794 40.800 -0.426 0.000 0.920 8 D HN 0.570 nan 8.370 nan 0.000 0.479 9 F N -0.143 119.802 119.950 -0.008 0.000 2.754 9 F HA 0.467 4.994 4.527 0.000 0.000 0.297 9 F C 1.826 177.620 175.800 -0.009 0.000 1.122 9 F CA 0.720 58.714 58.000 -0.010 0.000 1.400 9 F CB 0.780 39.773 39.000 -0.012 0.000 1.117 9 F HN 0.532 nan 8.300 nan 0.000 0.587 10 G N -0.041 108.839 108.800 0.133 0.000 2.331 10 G HA2 0.065 4.025 3.960 0.000 0.000 0.479 10 G HA3 0.065 4.025 3.960 0.000 0.000 0.479 10 G C -0.342 174.602 174.900 0.074 0.000 1.262 10 G CA -0.680 44.467 45.100 0.078 0.000 1.029 10 G HN 0.279 nan 8.290 nan 0.000 0.487 11 T N -0.935 113.652 114.554 0.055 0.000 2.816 11 T HA 0.609 4.959 4.350 0.000 0.000 0.282 11 T C -0.841 173.890 174.700 0.051 0.000 0.993 11 T CA -0.260 61.870 62.100 0.049 0.000 0.994 11 T CB 1.614 70.507 68.868 0.043 0.000 1.025 11 T HN 0.291 nan 8.240 nan 0.000 0.529 12 P HA -0.153 nan 4.420 nan 0.000 0.215 12 P C 1.831 179.169 177.300 0.063 0.000 1.163 12 P CA 0.848 63.975 63.100 0.044 0.000 0.894 12 P CB -0.291 31.438 31.700 0.048 0.000 0.791 13 V N 0.173 120.148 119.914 0.100 0.000 2.231 13 V HA -0.290 3.830 4.120 0.000 0.000 0.248 13 V C 2.287 178.433 176.094 0.087 0.000 1.054 13 V CA 2.063 64.462 62.300 0.166 0.000 1.015 13 V CB -1.335 30.583 31.823 0.157 0.000 0.638 13 V HN 0.205 nan 8.190 nan 0.000 0.444 14 E N -0.424 119.815 120.200 0.064 0.000 2.160 14 E HA -0.231 4.119 4.350 0.000 0.000 0.195 14 E C 2.475 179.087 176.600 0.020 0.000 0.991 14 E CA 1.104 57.531 56.400 0.044 0.000 0.810 14 E CB -0.191 29.538 29.700 0.049 0.000 0.742 14 E HN 0.527 nan 8.360 nan 0.000 0.466 15 R N 0.319 120.828 120.500 0.016 0.000 2.066 15 R HA -0.101 4.239 4.340 0.000 0.000 0.232 15 R C 2.475 178.722 176.300 -0.089 0.000 1.131 15 R CA 1.208 57.302 56.100 -0.009 0.000 0.955 15 R CB -0.332 29.963 30.300 -0.008 0.000 0.851 15 R HN 0.072 nan 8.270 nan 0.000 0.432 16 V N 1.407 121.225 119.914 -0.160 0.000 2.343 16 V HA -0.216 3.904 4.120 0.000 0.000 0.247 16 V C 2.024 177.934 176.094 -0.306 0.000 1.051 16 V CA 1.768 63.872 62.300 -0.327 0.000 1.036 16 V CB -0.487 30.921 31.823 -0.691 0.000 0.654 16 V HN 0.354 nan 8.190 nan 0.000 0.451 17 E N 0.032 120.106 120.200 -0.209 0.000 2.110 17 E HA -0.225 4.125 4.350 0.000 0.000 0.193 17 E C 2.455 179.021 176.600 -0.057 0.000 0.988 17 E CA 1.235 57.572 56.400 -0.104 0.000 0.804 17 E CB -0.144 29.559 29.700 0.005 0.000 0.745 17 E HN 0.556 nan 8.360 nan 0.000 0.458 18 R N 0.203 120.680 120.500 -0.037 0.000 2.127 18 R HA 0.062 4.402 4.340 0.000 0.000 0.217 18 R C 2.299 178.589 176.300 -0.017 0.000 1.074 18 R CA 0.789 56.886 56.100 -0.003 0.000 0.991 18 R CB -0.095 30.225 30.300 0.033 0.000 0.895 18 R HN 0.066 nan 8.270 nan 0.000 0.450 19 A N 1.591 124.378 122.820 -0.055 0.000 1.877 19 A HA -0.153 4.167 4.320 0.000 0.000 0.216 19 A C 2.040 179.595 177.584 -0.049 0.000 1.186 19 A CA 1.175 53.171 52.037 -0.069 0.000 0.620 19 A CB -0.416 18.517 19.000 -0.111 0.000 0.822 19 A HN 0.089 nan 8.150 nan 0.000 0.443 20 I N 0.299 120.830 120.570 -0.065 0.000 2.208 20 I HA -0.245 3.925 4.170 0.000 0.000 0.245 20 I C 2.217 178.342 176.117 0.014 0.000 1.097 20 I CA 2.357 63.639 61.300 -0.030 0.000 1.363 20 I CB -1.339 36.627 38.000 -0.056 0.000 1.051 20 I HN 0.522 nan 8.210 nan 0.000 0.413 21 D N 0.713 121.117 120.400 0.007 0.000 2.117 21 D HA -0.137 4.503 4.640 0.000 0.000 0.197 21 D C 2.218 178.545 176.300 0.044 0.000 0.987 21 D CA 1.474 55.490 54.000 0.026 0.000 0.829 21 D CB 0.177 40.989 40.800 0.019 0.000 0.961 21 D HN 0.272 nan 8.370 nan 0.000 0.460 22 A N 0.254 123.094 122.820 0.035 0.000 1.883 22 A HA -0.137 4.183 4.320 0.000 0.000 0.217 22 A C 2.390 180.017 177.584 0.071 0.000 1.186 22 A CA 1.301 53.364 52.037 0.043 0.000 0.624 22 A CB -0.969 18.041 19.000 0.016 0.000 0.822 22 A HN 0.385 nan 8.150 nan 0.000 0.444 23 L N -1.227 120.042 121.223 0.077 0.000 2.017 23 L HA -0.197 4.143 4.340 0.000 0.000 0.208 23 L C 2.842 179.889 176.870 0.295 0.000 1.073 23 L CA 1.573 56.500 54.840 0.144 0.000 0.745 23 L CB -0.506 41.642 42.059 0.149 0.000 0.894 23 L HN 0.355 nan 8.230 nan 0.000 0.432 24 R N -0.048 120.591 120.500 0.232 0.000 2.159 24 R HA -0.112 4.228 4.340 0.000 0.000 0.237 24 R C 1.063 177.474 176.300 0.185 0.000 1.131 24 R CA 0.922 57.135 56.100 0.188 0.000 0.982 24 R CB -0.265 30.061 30.300 0.043 0.000 0.868 24 R HN 0.413 nan 8.270 nan 0.000 0.453 25 N N -0.111 118.676 118.700 0.145 0.000 2.279 25 N HA 0.048 4.788 4.740 0.000 0.000 0.226 25 N C 0.173 175.755 175.510 0.120 0.000 1.126 25 N CA 0.577 53.695 53.050 0.112 0.000 0.846 25 N CB 1.389 39.921 38.487 0.076 0.000 1.050 25 N HN 0.324 nan 8.380 nan 0.000 0.502 26 G N 1.530 110.424 108.800 0.156 0.000 2.249 26 G HA2 -0.315 3.645 3.960 0.000 0.000 0.273 26 G HA3 -0.315 3.645 3.960 0.000 0.000 0.273 26 G C 0.141 175.118 174.900 0.130 0.000 1.036 26 G CA 0.229 45.402 45.100 0.122 0.000 0.824 26 G HN 0.345 nan 8.290 nan 0.000 0.504 27 R N -0.692 119.887 120.500 0.132 0.000 2.782 27 R HA 0.667 5.007 4.340 0.000 0.000 0.258 27 R C 0.893 177.265 176.300 0.121 0.000 1.055 27 R CA -0.279 55.911 56.100 0.150 0.000 1.065 27 R CB 1.110 31.467 30.300 0.096 0.000 1.172 27 R HN 0.251 nan 8.270 nan 0.000 0.510 28 G N -0.067 108.758 108.800 0.042 0.000 2.522 28 G HA2 0.501 4.461 3.960 0.000 0.000 0.304 28 G HA3 0.501 4.461 3.960 0.000 0.000 0.304 28 G C -0.587 174.111 174.900 -0.335 0.000 1.210 28 G CA -0.463 44.307 45.100 -0.550 0.000 0.960 28 G HN 0.412 nan 8.290 nan 0.000 0.497 29 V N -2.479 117.189 119.914 -0.410 0.000 3.078 29 V HA 0.750 4.870 4.120 0.000 0.000 0.311 29 V C -0.583 175.379 176.094 -0.219 0.000 1.138 29 V CA -1.390 60.775 62.300 -0.224 0.000 1.007 29 V CB 2.217 33.942 31.823 -0.163 0.000 1.045 29 V HN 0.533 nan 8.190 nan 0.000 0.432 30 M N 2.969 122.478 119.600 -0.152 0.000 2.055 30 M HA 0.490 4.970 4.480 0.000 0.000 0.347 30 M C -0.631 175.595 176.300 -0.124 0.000 1.123 30 M CA -0.567 54.658 55.300 -0.124 0.000 1.035 30 M CB 0.779 33.326 32.600 -0.089 0.000 1.484 30 M HN 0.595 nan 8.290 nan 0.000 0.428 31 V N 5.438 125.314 119.914 -0.063 0.000 2.385 31 V HA 0.312 4.432 4.120 0.000 0.000 0.269 31 V C -0.221 175.905 176.094 0.054 0.000 1.043 31 V CA -0.715 61.573 62.300 -0.021 0.000 0.906 31 V CB 1.345 33.196 31.823 0.047 0.000 0.995 31 V HN 0.653 nan 8.190 nan 0.000 0.467 32 L N 4.795 125.994 121.223 -0.041 0.000 2.296 32 L HA 0.575 4.915 4.340 0.000 0.000 0.286 32 L C -0.165 176.650 176.870 -0.092 0.000 1.023 32 L CA -0.039 54.794 54.840 -0.013 0.000 0.812 32 L CB 1.501 43.524 42.059 -0.061 0.000 1.223 32 L HN 0.584 nan 8.230 nan 0.000 0.421 33 D N 2.825 123.185 120.400 -0.067 0.000 2.336 33 D HA 0.079 4.719 4.640 0.000 0.000 0.249 33 D C 0.009 176.282 176.300 -0.044 0.000 1.213 33 D CA 0.183 54.112 54.000 -0.118 0.000 0.870 33 D CB 1.125 41.886 40.800 -0.066 0.000 1.076 33 D HN 0.579 nan 8.370 nan 0.000 0.483 34 D N 2.399 122.765 120.400 -0.057 0.000 2.346 34 D HA -0.024 4.616 4.640 0.000 0.000 0.206 34 D C 0.921 177.207 176.300 -0.024 0.000 1.001 34 D CA 0.434 54.415 54.000 -0.033 0.000 0.871 34 D CB 0.482 41.261 40.800 -0.036 0.000 0.943 34 D HN 0.443 nan 8.370 nan 0.000 0.518 35 E N -0.706 119.475 120.200 -0.032 0.000 2.501 35 E HA 0.229 4.579 4.350 0.000 0.000 0.201 35 E C -0.433 176.158 176.600 -0.016 0.000 1.016 35 E CA -0.079 56.307 56.400 -0.024 0.000 0.920 35 E CB 0.637 30.316 29.700 -0.035 0.000 1.023 35 E HN -0.134 nan 8.360 nan 0.000 0.474 36 S N -0.893 114.802 115.700 -0.009 0.000 2.689 36 S HA 0.343 4.813 4.470 0.000 0.000 0.306 36 S C 0.650 175.255 174.600 0.008 0.000 1.104 36 S CA -0.794 57.406 58.200 0.000 0.000 0.973 36 S CB 1.800 65.003 63.200 0.006 0.000 1.121 36 S HN 0.118 nan 8.310 nan 0.000 0.523 37 R N 0.376 120.882 120.500 0.010 0.000 2.081 37 R HA -0.034 4.306 4.340 0.000 0.000 0.235 37 R C -0.550 175.761 176.300 0.018 0.000 1.131 37 R CA 1.403 57.510 56.100 0.012 0.000 0.960 37 R CB 0.018 30.324 30.300 0.010 0.000 0.856 37 R HN 0.484 nan 8.270 nan 0.000 0.436 38 E N 1.261 121.473 120.200 0.021 0.000 2.081 38 E HA 0.182 4.532 4.350 0.000 0.000 0.276 38 E C -1.253 175.370 176.600 0.038 0.000 0.950 38 E CA -0.478 55.938 56.400 0.027 0.000 0.776 38 E CB 1.272 30.984 29.700 0.021 0.000 1.094 38 E HN 0.171 nan 8.360 nan 0.000 0.402 39 N N 2.520 121.246 118.700 0.044 0.000 2.530 39 N HA 0.177 4.917 4.740 0.000 0.000 0.273 39 N C -0.490 175.061 175.510 0.068 0.000 1.173 39 N CA -0.005 53.077 53.050 0.054 0.000 0.967 39 N CB 0.739 39.255 38.487 0.048 0.000 1.109 39 N HN 0.456 nan 8.380 nan 0.000 0.453 40 E N -0.186 120.077 120.200 0.105 0.000 2.291 40 E HA 0.508 4.858 4.350 0.000 0.000 0.276 40 E C -1.124 175.561 176.600 0.141 0.000 0.896 40 E CA -0.829 55.622 56.400 0.086 0.000 0.774 40 E CB 1.269 31.015 29.700 0.076 0.000 1.227 40 E HN 0.632 nan 8.360 nan 0.000 0.413 41 G N 3.059 111.873 108.800 0.022 0.000 2.372 41 G HA2 0.460 4.421 3.960 0.000 0.000 0.323 41 G HA3 0.460 4.421 3.960 0.000 0.000 0.323 41 G C -0.972 173.855 174.900 -0.121 0.000 1.152 41 G CA -0.404 44.702 45.100 0.010 0.000 0.906 41 G HN 0.425 nan 8.290 nan 0.000 0.460 42 D N 1.551 121.875 120.400 -0.128 0.000 2.350 42 D HA 0.364 5.004 4.640 0.000 0.000 0.245 42 D C 0.306 176.520 176.300 -0.143 0.000 1.036 42 D CA -0.318 53.559 54.000 -0.205 0.000 0.848 42 D CB 1.879 42.497 40.800 -0.303 0.000 1.307 42 D HN 0.223 nan 8.370 nan 0.000 0.469 43 M N 1.238 120.747 119.600 -0.150 0.000 2.217 43 M HA 0.264 4.744 4.480 0.000 0.000 0.352 43 M C -0.611 175.595 176.300 -0.157 0.000 1.376 43 M CA 0.076 55.288 55.300 -0.147 0.000 1.107 43 M CB 0.687 33.277 32.600 -0.017 0.000 1.723 43 M HN -0.031 nan 8.290 nan 0.000 0.461 44 V N 4.997 124.692 119.914 -0.365 0.000 2.623 44 V HA 0.567 4.687 4.120 0.000 0.000 0.304 44 V C -1.062 174.700 176.094 -0.554 0.000 1.054 44 V CA -0.586 61.548 62.300 -0.276 0.000 0.882 44 V CB 1.872 33.606 31.823 -0.149 0.000 1.002 44 V HN 0.623 nan 8.190 nan 0.000 0.424 45 F N 1.987 121.918 119.950 -0.032 0.000 2.577 45 F HA 0.792 5.319 4.527 0.000 0.000 0.318 45 F C 0.547 176.291 175.800 -0.094 0.000 1.065 45 F CA -0.904 57.060 58.000 -0.060 0.000 0.929 45 F CB 1.794 40.760 39.000 -0.057 0.000 1.237 45 F HN 0.535 nan 8.300 nan 0.000 0.468 46 A N 1.104 123.919 122.820 -0.008 0.000 2.454 46 A HA 0.533 4.853 4.320 0.000 0.000 0.260 46 A C 1.053 178.554 177.584 -0.139 0.000 1.106 46 A CA 0.262 52.201 52.037 -0.164 0.000 0.780 46 A CB 0.116 18.769 19.000 -0.579 0.000 1.044 46 A HN 1.065 nan 8.150 nan 0.000 0.498 47 A N 2.051 124.828 122.820 -0.071 0.000 1.873 47 A HA -0.194 4.126 4.320 0.000 0.000 0.218 47 A C 1.867 179.402 177.584 -0.082 0.000 1.193 47 A CA 1.969 53.978 52.037 -0.047 0.000 0.629 47 A CB -0.663 18.330 19.000 -0.012 0.000 0.826 47 A HN 0.935 nan 8.150 nan 0.000 0.447 48 E N -0.727 119.415 120.200 -0.097 0.000 2.171 48 E HA -0.173 4.177 4.350 0.000 0.000 0.197 48 E C 1.913 178.447 176.600 -0.110 0.000 0.997 48 E CA 1.025 57.390 56.400 -0.058 0.000 0.810 48 E CB -0.176 29.560 29.700 0.059 0.000 0.738 48 E HN 0.606 nan 8.360 nan 0.000 0.467 49 A N 0.205 122.853 122.820 -0.286 0.000 2.195 49 A HA 0.112 4.432 4.320 0.000 0.000 0.210 49 A C 1.139 178.656 177.584 -0.111 0.000 1.165 49 A CA -0.265 51.643 52.037 -0.214 0.000 0.806 49 A CB -0.106 18.639 19.000 -0.426 0.000 0.847 49 A HN 0.244 nan 8.150 nan 0.000 0.482 50 M N 2.177 121.708 119.600 -0.114 0.000 2.228 50 M HA 0.215 4.695 4.480 0.000 0.000 0.351 50 M C 0.493 176.707 176.300 -0.144 0.000 1.233 50 M CA 0.252 55.463 55.300 -0.147 0.000 1.129 50 M CB 0.648 33.141 32.600 -0.178 0.000 1.604 50 M HN 0.415 nan 8.290 nan 0.000 0.457 51 T N 1.900 116.350 114.554 -0.175 0.000 2.944 51 T HA 0.274 4.624 4.350 0.000 0.000 0.284 51 T C 0.741 175.353 174.700 -0.147 0.000 1.010 51 T CA -1.059 60.967 62.100 -0.123 0.000 1.025 51 T CB 1.305 70.127 68.868 -0.077 0.000 1.079 51 T HN 0.789 nan 8.240 nan 0.000 0.516 52 L N 1.028 122.196 121.223 -0.093 0.000 2.013 52 L HA -0.042 4.298 4.340 0.000 0.000 0.212 52 L C 2.440 179.260 176.870 -0.083 0.000 1.073 52 L CA 2.046 56.838 54.840 -0.080 0.000 0.753 52 L CB -1.000 41.029 42.059 -0.049 0.000 0.890 52 L HN 0.840 nan 8.230 nan 0.000 0.432 53 E N -0.453 119.708 120.200 -0.065 0.000 2.110 53 E HA -0.251 4.099 4.350 0.000 0.000 0.193 53 E C 2.222 178.780 176.600 -0.070 0.000 0.988 53 E CA 1.614 57.989 56.400 -0.041 0.000 0.804 53 E CB -0.279 29.415 29.700 -0.011 0.000 0.745 53 E HN 0.642 nan 8.360 nan 0.000 0.458 54 Q N -0.501 119.201 119.800 -0.164 0.000 2.084 54 Q HA -0.165 4.176 4.340 0.000 0.000 0.202 54 Q C 2.140 177.912 176.000 -0.379 0.000 0.978 54 Q CA 1.514 57.102 55.803 -0.359 0.000 0.844 54 Q CB -0.179 28.104 28.738 -0.758 0.000 0.898 54 Q HN 0.243 nan 8.270 nan 0.000 0.426 55 M N 0.715 120.138 119.600 -0.295 0.000 2.086 55 M HA -0.104 4.376 4.480 0.000 0.000 0.261 55 M C 2.004 178.259 176.300 -0.075 0.000 1.067 55 M CA 1.922 57.116 55.300 -0.177 0.000 1.116 55 M CB -0.531 31.988 32.600 -0.134 0.000 1.348 55 M HN 0.152 nan 8.290 nan 0.000 0.407 56 A N -0.099 122.687 122.820 -0.057 0.000 1.908 56 A HA -0.175 4.145 4.320 0.000 0.000 0.218 56 A C 2.189 179.791 177.584 0.030 0.000 1.181 56 A CA 1.984 54.013 52.037 -0.014 0.000 0.627 56 A CB -1.277 17.718 19.000 -0.009 0.000 0.818 56 A HN 0.591 nan 8.150 nan 0.000 0.445 57 L N -0.445 120.814 121.223 0.060 0.000 2.046 57 L HA -0.124 4.216 4.340 0.000 0.000 0.208 57 L C 2.563 179.570 176.870 0.229 0.000 1.077 57 L CA 2.693 57.648 54.840 0.192 0.000 0.747 57 L CB -0.836 41.333 42.059 0.182 0.000 0.896 57 L HN 0.382 nan 8.230 nan 0.000 0.432 58 T N -0.232 114.402 114.554 0.134 0.000 2.708 58 T HA -0.159 4.191 4.350 0.000 0.000 0.266 58 T C 1.918 176.670 174.700 0.086 0.000 1.037 58 T CA 2.077 64.258 62.100 0.135 0.000 1.146 58 T CB -0.296 68.634 68.868 0.104 0.000 0.865 58 T HN 0.300 nan 8.240 nan 0.000 0.435 59 I N 0.658 121.257 120.570 0.049 0.000 2.233 59 I HA -0.113 4.057 4.170 0.000 0.000 0.243 59 I C 2.730 178.848 176.117 0.002 0.000 1.093 59 I CA 0.959 62.274 61.300 0.026 0.000 1.380 59 I CB -0.280 37.726 38.000 0.009 0.000 1.067 59 I HN 0.067 nan 8.210 nan 0.000 0.413 60 R N 0.949 121.439 120.500 -0.016 0.000 2.096 60 R HA -0.199 4.141 4.340 0.000 0.000 0.240 60 R C 1.929 178.119 176.300 -0.182 0.000 1.139 60 R CA 1.982 58.002 56.100 -0.133 0.000 0.952 60 R CB -0.615 29.567 30.300 -0.197 0.000 0.854 60 R HN 0.452 nan 8.270 nan 0.000 0.436 61 H N -1.492 117.597 119.070 0.031 0.000 2.652 61 H HA 0.345 4.901 4.556 0.000 0.000 0.274 61 H C 0.476 175.745 175.328 -0.098 0.000 1.021 61 H CA 0.414 56.459 56.048 -0.005 0.000 1.187 61 H CB 0.685 30.465 29.762 0.030 0.000 1.505 61 H HN 0.380 nan 8.280 nan 0.000 0.530 62 G N 0.135 108.954 108.800 0.032 0.000 3.107 62 G HA2 0.178 4.139 3.960 0.000 0.000 0.232 62 G HA3 0.178 4.139 3.960 0.000 0.000 0.232 62 G C 1.002 175.890 174.900 -0.020 0.000 1.339 62 G CA 0.073 45.158 45.100 -0.025 0.000 1.033 62 G HN 0.181 nan 8.290 nan 0.000 0.567 63 S N -1.746 113.937 115.700 -0.029 0.000 2.423 63 S HA 0.199 4.669 4.470 0.000 0.000 0.231 63 S C 1.996 176.592 174.600 -0.006 0.000 1.014 63 S CA 1.413 59.597 58.200 -0.027 0.000 0.965 63 S CB -0.262 62.914 63.200 -0.041 0.000 0.785 63 S HN 2.441 nan 8.310 nan 0.000 0.495 64 G N 0.978 109.789 108.800 0.018 0.000 2.176 64 G HA2 -0.240 3.720 3.960 0.000 0.000 0.253 64 G HA3 -0.240 3.720 3.960 0.000 0.000 0.253 64 G C 0.089 175.051 174.900 0.102 0.000 0.979 64 G CA 0.199 45.330 45.100 0.052 0.000 0.641 64 G HN 0.614 nan 8.290 nan 0.000 0.530 65 I N 2.187 122.789 120.570 0.053 0.000 2.224 65 I HA 0.292 4.462 4.170 0.000 0.000 0.293 65 I C 0.495 176.710 176.117 0.162 0.000 1.155 65 I CA -0.604 60.717 61.300 0.034 0.000 1.297 65 I CB 0.956 38.837 38.000 -0.198 0.000 1.487 65 I HN -0.097 nan 8.210 nan 0.000 0.564 66 V N 4.983 125.078 119.914 0.302 0.000 2.427 66 V HA 0.125 4.245 4.120 0.000 0.000 0.268 66 V C 0.280 176.557 176.094 0.304 0.000 1.046 66 V CA -0.319 62.116 62.300 0.226 0.000 0.970 66 V CB 0.712 32.630 31.823 0.158 0.000 1.001 66 V HN 0.702 nan 8.190 nan 0.000 0.476 67 C N 6.019 125.438 119.300 0.197 0.000 2.391 67 C HA 0.638 5.098 4.460 0.000 0.000 0.339 67 C C 0.062 175.109 174.990 0.095 0.000 1.205 67 C CA -0.770 58.354 59.018 0.177 0.000 1.937 67 C CB 1.093 28.884 27.740 0.086 0.000 2.341 67 C HN 0.760 nan 8.230 nan 0.000 0.516 68 L N 3.166 124.436 121.223 0.078 0.000 2.295 68 L HA 0.489 4.829 4.340 0.000 0.000 0.281 68 L C -0.509 176.376 176.870 0.024 0.000 1.018 68 L CA 0.024 54.889 54.840 0.041 0.000 0.841 68 L CB 0.008 42.084 42.059 0.028 0.000 1.218 68 L HN 0.828 nan 8.230 nan 0.000 0.424 69 C N 6.704 126.013 119.300 0.015 0.000 2.394 69 C HA 0.638 5.098 4.460 0.000 0.000 0.362 69 C C 0.387 175.381 174.990 0.006 0.000 1.268 69 C CA -0.804 58.213 59.018 -0.001 0.000 1.828 69 C CB -1.202 26.536 27.740 -0.003 0.000 2.442 69 C HN 0.786 nan 8.230 nan 0.000 0.549 70 I N 0.848 121.420 120.570 0.003 0.000 2.828 70 I HA 0.665 4.835 4.170 0.000 0.000 0.302 70 I C 0.295 176.416 176.117 0.007 0.000 1.101 70 I CA -0.373 60.932 61.300 0.009 0.000 1.031 70 I CB 1.924 39.931 38.000 0.011 0.000 1.231 70 I HN 0.574 nan 8.210 nan 0.000 0.427 71 T N -0.615 113.946 114.554 0.011 0.000 2.900 71 T HA 0.055 4.405 4.350 0.000 0.000 0.307 71 T C 0.643 175.349 174.700 0.010 0.000 1.065 71 T CA 0.406 62.512 62.100 0.011 0.000 1.105 71 T CB 1.161 70.037 68.868 0.014 0.000 0.979 71 T HN 0.858 nan 8.240 nan 0.000 0.544 72 D N 0.483 120.888 120.400 0.009 0.000 2.104 72 D HA -0.179 4.461 4.640 0.000 0.000 0.194 72 D C 1.959 178.266 176.300 0.011 0.000 0.994 72 D CA 1.887 55.893 54.000 0.010 0.000 0.830 72 D CB -0.209 40.597 40.800 0.009 0.000 0.959 72 D HN 0.893 nan 8.370 nan 0.000 0.452 73 E N -0.502 119.705 120.200 0.011 0.000 2.086 73 E HA -0.343 4.007 4.350 0.000 0.000 0.205 73 E C 2.099 178.706 176.600 0.012 0.000 1.027 73 E CA 1.639 58.046 56.400 0.011 0.000 0.830 73 E CB -0.100 29.607 29.700 0.012 0.000 0.751 73 E HN 0.021 nan 8.360 nan 0.000 0.456 74 R N 0.832 121.340 120.500 0.013 0.000 2.075 74 R HA -0.072 4.268 4.340 0.000 0.000 0.232 74 R C 2.322 178.629 176.300 0.012 0.000 1.126 74 R CA 2.044 58.151 56.100 0.013 0.000 0.963 74 R CB -0.505 29.803 30.300 0.014 0.000 0.858 74 R HN 0.179 nan 8.270 nan 0.000 0.435 75 R N -0.104 120.403 120.500 0.012 0.000 2.096 75 R HA -0.103 4.237 4.340 0.000 0.000 0.235 75 R C 1.885 178.193 176.300 0.013 0.000 1.127 75 R CA 1.646 57.754 56.100 0.014 0.000 0.968 75 R CB -0.068 30.241 30.300 0.015 0.000 0.861 75 R HN 0.344 nan 8.270 nan 0.000 0.440 76 Q N 0.159 119.967 119.800 0.012 0.000 2.172 76 Q HA -0.216 4.124 4.340 0.000 0.000 0.200 76 Q C 1.994 178.000 176.000 0.010 0.000 0.964 76 Q CA 1.463 57.273 55.803 0.011 0.000 0.855 76 Q CB -0.052 28.693 28.738 0.011 0.000 0.918 76 Q HN 0.539 nan 8.270 nan 0.000 0.444 77 Q N 0.476 120.282 119.800 0.009 0.000 2.124 77 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 77 Q C 1.275 177.279 176.000 0.007 0.000 0.977 77 Q CA 0.924 56.732 55.803 0.008 0.000 0.850 77 Q CB 0.174 28.918 28.738 0.009 0.000 0.901 77 Q HN 0.186 nan 8.270 nan 0.000 0.429 78 L N 1.415 122.643 121.223 0.008 0.000 2.599 78 L HA 0.072 4.413 4.340 0.000 0.000 0.230 78 L C -0.009 176.865 176.870 0.006 0.000 1.141 78 L CA 0.840 55.683 54.840 0.006 0.000 0.877 78 L CB -0.626 41.436 42.059 0.005 0.000 1.009 78 L HN 0.320 nan 8.230 nan 0.000 0.447 79 D N 0.530 120.935 120.400 0.008 0.000 2.740 79 D HA -0.265 4.375 4.640 0.000 0.000 0.231 79 D C -0.407 175.900 176.300 0.010 0.000 1.194 79 D CA 0.528 54.533 54.000 0.009 0.000 0.673 79 D CB -0.806 39.998 40.800 0.007 0.000 0.995 79 D HN 0.228 nan 8.370 nan 0.000 0.411 80 L N 1.575 122.806 121.223 0.014 0.000 2.264 80 L HA 0.472 4.812 4.340 0.000 0.000 0.287 80 L C -1.614 175.270 176.870 0.024 0.000 1.039 80 L CA -1.791 53.061 54.840 0.019 0.000 0.829 80 L CB 1.008 43.080 42.059 0.022 0.000 1.211 80 L HN 0.099 nan 8.230 nan 0.000 0.427 81 P HA 0.179 nan 4.420 nan 0.000 0.276 81 P C -0.440 176.885 177.300 0.041 0.000 1.252 81 P CA -0.684 62.434 63.100 0.029 0.000 0.802 81 P CB 0.671 32.385 31.700 0.024 0.000 1.035 82 M N 1.700 121.327 119.600 0.044 0.000 2.248 82 M HA 0.094 4.574 4.480 0.000 0.000 0.337 82 M C 1.856 178.194 176.300 0.063 0.000 1.121 82 M CA 0.117 55.453 55.300 0.060 0.000 1.155 82 M CB -0.315 32.319 32.600 0.055 0.000 1.514 82 M HN 0.544 nan 8.290 nan 0.000 0.452 83 M N 2.684 122.336 119.600 0.087 0.000 2.108 83 M HA -0.092 4.389 4.480 0.000 0.000 0.261 83 M C 0.347 176.672 176.300 0.041 0.000 1.066 83 M CA 1.482 56.821 55.300 0.066 0.000 1.107 83 M CB 0.305 32.951 32.600 0.076 0.000 1.356 83 M HN 0.538 nan 8.290 nan 0.000 0.406 84 V N -3.575 116.366 119.914 0.045 0.000 2.864 84 V HA 0.391 4.511 4.120 0.000 0.000 0.314 84 V C 0.630 176.753 176.094 0.048 0.000 1.073 84 V CA -0.671 61.650 62.300 0.036 0.000 0.956 84 V CB 1.435 33.266 31.823 0.013 0.000 1.023 84 V HN 0.199 nan 8.190 nan 0.000 0.435 85 T N 1.028 115.619 114.554 0.062 0.000 2.985 85 T HA 0.026 4.376 4.350 0.000 0.000 0.266 85 T C 0.640 175.414 174.700 0.123 0.000 1.076 85 T CA 1.685 63.830 62.100 0.075 0.000 1.135 85 T CB -0.415 68.492 68.868 0.065 0.000 0.890 85 T HN 0.895 nan 8.240 nan 0.000 0.480 86 H N 1.958 121.039 119.070 0.018 0.000 2.718 86 H HA 0.303 4.859 4.556 0.000 0.000 0.295 86 H C -0.873 174.468 175.328 0.021 0.000 1.051 86 H CA -0.636 55.422 56.048 0.017 0.000 1.260 86 H CB 0.277 30.046 29.762 0.011 0.000 1.403 86 H HN -0.026 nan 8.280 nan 0.000 0.488 87 N N 3.691 122.272 118.700 -0.199 0.000 2.469 87 N HA -0.055 4.685 4.740 0.000 0.000 0.239 87 N C 0.397 175.726 175.510 -0.301 0.000 1.053 87 N CA -0.011 52.922 53.050 -0.195 0.000 0.937 87 N CB 0.905 39.363 38.487 -0.048 0.000 1.163 87 N HN 0.674 nan 8.380 nan 0.000 0.509 88 S N 0.832 116.307 115.700 -0.376 0.000 2.634 88 S HA 0.007 4.477 4.470 0.000 0.000 0.221 88 S C 0.737 175.273 174.600 -0.105 0.000 0.952 88 S CA -0.657 57.386 58.200 -0.262 0.000 0.930 88 S CB -0.458 62.588 63.200 -0.256 0.000 0.780 88 S HN 0.508 nan 8.310 nan 0.000 0.498 89 S N 0.751 116.410 115.700 -0.069 0.000 2.572 89 S HA 0.184 4.654 4.470 0.000 0.000 0.279 89 S C 1.031 175.624 174.600 -0.010 0.000 1.341 89 S CA -0.612 57.577 58.200 -0.018 0.000 1.043 89 S CB 0.827 64.045 63.200 0.030 0.000 0.887 89 S HN 0.343 nan 8.310 nan 0.000 0.516 90 Q N 1.356 121.156 119.800 -0.001 0.000 2.096 90 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 90 Q C 1.364 177.367 176.000 0.005 0.000 0.982 90 Q CA 2.256 58.060 55.803 0.002 0.000 0.850 90 Q CB -0.453 28.287 28.738 0.004 0.000 0.901 90 Q HN 0.991 nan 8.270 nan 0.000 0.422 91 F N 0.141 120.097 119.950 0.010 0.000 2.850 91 F HA 0.307 4.834 4.527 0.000 0.000 0.306 91 F C 0.610 176.413 175.800 0.005 0.000 1.162 91 F CA -0.171 57.834 58.000 0.008 0.000 1.327 91 F CB 0.072 39.079 39.000 0.011 0.000 0.953 91 F HN 0.025 nan 8.300 nan 0.000 0.507 92 Q N 0.522 120.325 119.800 0.006 0.000 2.461 92 Q HA -0.171 4.169 4.340 0.000 0.000 0.273 92 Q C 0.498 176.500 176.000 0.005 0.000 1.163 92 Q CA 1.168 56.974 55.803 0.005 0.000 0.929 92 Q CB -2.676 26.063 28.738 0.001 0.000 1.334 92 Q HN 0.703 nan 8.270 nan 0.000 0.499 93 T N 0.307 114.871 114.554 0.017 0.000 2.822 93 T HA 0.219 4.569 4.350 0.000 0.000 0.288 93 T C 0.919 175.599 174.700 -0.035 0.000 0.991 93 T CA 0.684 62.765 62.100 -0.031 0.000 1.176 93 T CB 0.693 69.579 68.868 0.030 0.000 0.951 93 T HN 0.357 nan 8.240 nan 0.000 0.526 94 A N 4.587 127.315 122.820 -0.154 0.000 3.105 94 A HA 0.405 4.725 4.320 0.000 0.000 0.272 94 A C 0.206 177.741 177.584 -0.083 0.000 1.466 94 A CA -0.619 51.371 52.037 -0.079 0.000 1.101 94 A CB -0.821 18.135 19.000 -0.072 0.000 1.065 94 A HN 0.724 nan 8.150 nan 0.000 0.643 95 F N 1.593 121.553 119.950 0.017 0.000 2.578 95 F HA 0.179 4.706 4.527 0.000 0.000 0.376 95 F C 1.750 177.573 175.800 0.038 0.000 1.085 95 F CA 1.055 59.078 58.000 0.038 0.000 1.260 95 F CB 0.601 39.620 39.000 0.032 0.000 1.095 95 F HN 0.414 nan 8.300 nan 0.000 0.573 96 T N 0.411 115.096 114.554 0.219 0.000 2.810 96 T HA 0.544 4.894 4.350 0.000 0.000 0.277 96 T C 0.232 175.028 174.700 0.161 0.000 0.973 96 T CA -0.896 61.292 62.100 0.146 0.000 0.949 96 T CB 1.046 69.968 68.868 0.090 0.000 1.075 96 T HN 0.596 nan 8.240 nan 0.000 0.537 97 V N 0.461 120.431 119.914 0.094 0.000 2.901 97 V HA 0.407 4.527 4.120 0.000 0.000 0.307 97 V C 0.689 176.821 176.094 0.063 0.000 1.084 97 V CA -0.243 62.096 62.300 0.066 0.000 1.184 97 V CB -0.663 31.178 31.823 0.030 0.000 0.941 97 V HN 1.241 nan 8.190 nan 0.000 0.493 98 T N 3.798 118.376 114.554 0.040 0.000 2.882 98 T HA 0.706 5.056 4.350 0.000 0.000 0.287 98 T C -0.140 174.503 174.700 -0.094 0.000 1.014 98 T CA -0.141 61.942 62.100 -0.028 0.000 1.049 98 T CB 1.203 70.025 68.868 -0.076 0.000 1.001 98 T HN 1.409 nan 8.240 nan 0.000 0.525 99 I N -2.095 118.384 120.570 -0.151 0.000 2.969 99 I HA 0.934 5.104 4.170 0.000 0.000 0.307 99 I C -1.019 175.024 176.117 -0.124 0.000 1.149 99 I CA -1.306 59.929 61.300 -0.108 0.000 1.008 99 I CB 2.498 40.460 38.000 -0.063 0.000 1.232 99 I HN 0.679 nan 8.210 nan 0.000 0.435 100 E N 2.590 122.744 120.200 -0.076 0.000 2.321 100 E HA 0.709 5.059 4.350 0.000 0.000 0.278 100 E C -0.988 175.594 176.600 -0.030 0.000 0.902 100 E CA -0.712 55.658 56.400 -0.049 0.000 0.758 100 E CB 2.280 31.960 29.700 -0.033 0.000 1.213 100 E HN 0.974 nan 8.360 nan 0.000 0.426 101 A N 2.613 125.420 122.820 -0.022 0.000 2.546 101 A HA 0.380 4.700 4.320 0.000 0.000 0.243 101 A C 1.114 178.691 177.584 -0.012 0.000 1.063 101 A CA 0.824 52.851 52.037 -0.016 0.000 0.757 101 A CB 0.252 19.243 19.000 -0.014 0.000 0.991 101 A HN 0.799 nan 8.150 nan 0.000 0.503 102 A N 1.405 124.218 122.820 -0.011 0.000 2.015 102 A HA 0.082 4.402 4.320 0.000 0.000 0.219 102 A C 1.047 178.627 177.584 -0.006 0.000 1.163 102 A CA 1.607 53.639 52.037 -0.008 0.000 0.646 102 A CB -0.057 18.938 19.000 -0.008 0.000 0.806 102 A HN 0.852 nan 8.150 nan 0.000 0.448 103 E N -2.432 117.764 120.200 -0.007 0.000 2.343 103 E HA 0.447 4.797 4.350 0.000 0.000 0.270 103 E C 0.272 176.868 176.600 -0.007 0.000 0.895 103 E CA -0.017 56.379 56.400 -0.006 0.000 0.767 103 E CB 1.629 31.326 29.700 -0.005 0.000 1.248 103 E HN 0.742 nan 8.360 nan 0.000 0.440 104 G N 1.151 109.947 108.800 -0.007 0.000 2.176 104 G HA2 -0.212 3.748 3.960 0.000 0.000 0.232 104 G HA3 -0.212 3.748 3.960 0.000 0.000 0.232 104 G C -0.006 174.888 174.900 -0.010 0.000 0.986 104 G CA 0.303 45.398 45.100 -0.009 0.000 0.643 104 G HN 0.925 nan 8.290 nan 0.000 0.522 105 V N -2.482 117.427 119.914 -0.009 0.000 3.126 105 V HA 0.961 5.081 4.120 0.000 0.000 0.314 105 V C 0.826 176.915 176.094 -0.009 0.000 1.138 105 V CA 0.614 62.908 62.300 -0.011 0.000 1.034 105 V CB 1.307 33.125 31.823 -0.009 0.000 1.075 105 V HN 0.902 nan 8.190 nan 0.000 0.442 106 T N -1.572 112.975 114.554 -0.012 0.000 3.507 106 T HA 0.078 4.428 4.350 0.000 0.000 0.197 106 T C 1.663 176.360 174.700 -0.006 0.000 0.847 106 T CA 1.280 63.374 62.100 -0.010 0.000 1.531 106 T CB -0.772 68.087 68.868 -0.015 0.000 1.834 106 T HN 1.175 nan 8.240 nan 0.000 0.433 107 T N -1.400 113.142 114.554 -0.020 0.000 3.023 107 T HA 0.366 4.716 4.350 0.000 0.000 0.266 107 T C 1.974 176.663 174.700 -0.019 0.000 1.093 107 T CA 1.227 63.314 62.100 -0.023 0.000 1.129 107 T CB -0.767 68.063 68.868 -0.063 0.000 0.899 107 T HN 1.521 nan 8.240 nan 0.000 0.491 108 G N -0.228 108.553 108.800 -0.033 0.000 2.195 108 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 108 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 108 G C 0.844 175.684 174.900 -0.100 0.000 0.984 108 G CA 0.345 45.441 45.100 -0.006 0.000 0.633 108 G HN 0.678 nan 8.290 nan 0.000 0.525 109 V N 1.517 121.303 119.914 -0.213 0.000 3.125 109 V HA 0.325 4.445 4.120 0.000 0.000 0.249 109 V C 1.933 177.954 176.094 -0.123 0.000 1.113 109 V CA 1.809 63.952 62.300 -0.262 0.000 1.106 109 V CB 0.164 31.736 31.823 -0.417 0.000 0.768 109 V HN 1.130 nan 8.190 nan 0.000 0.468 110 S N 0.410 116.055 115.700 -0.092 0.000 2.589 110 S HA 0.388 4.858 4.470 0.000 0.000 0.265 110 S C 1.478 176.048 174.600 -0.049 0.000 1.342 110 S CA 0.226 58.390 58.200 -0.061 0.000 1.005 110 S CB 1.363 64.533 63.200 -0.050 0.000 0.909 110 S HN 0.614 nan 8.310 nan 0.000 0.555 111 A N 2.270 125.065 122.820 -0.042 0.000 1.908 111 A HA 0.112 4.432 4.320 0.000 0.000 0.218 111 A C 2.445 180.003 177.584 -0.045 0.000 1.181 111 A CA 1.907 53.918 52.037 -0.042 0.000 0.627 111 A CB -1.723 17.252 19.000 -0.042 0.000 0.818 111 A HN 1.399 nan 8.150 nan 0.000 0.445 112 A N -0.104 122.692 122.820 -0.040 0.000 1.902 112 A HA -0.192 4.128 4.320 0.000 0.000 0.217 112 A C 1.801 179.364 177.584 -0.035 0.000 1.181 112 A CA 2.052 54.067 52.037 -0.037 0.000 0.623 112 A CB -0.665 18.317 19.000 -0.030 0.000 0.818 112 A HN 0.452 nan 8.150 nan 0.000 0.443 113 D N -0.686 119.693 120.400 -0.036 0.000 2.097 113 D HA -0.107 4.533 4.640 0.000 0.000 0.195 113 D C 2.270 178.551 176.300 -0.032 0.000 0.989 113 D CA 1.112 55.093 54.000 -0.033 0.000 0.827 113 D CB -0.263 40.514 40.800 -0.038 0.000 0.966 113 D HN 0.396 nan 8.370 nan 0.000 0.456 114 R N -0.028 120.451 120.500 -0.035 0.000 2.081 114 R HA -0.026 4.315 4.340 0.000 0.000 0.235 114 R C 2.525 178.804 176.300 -0.036 0.000 1.131 114 R CA 0.461 56.541 56.100 -0.033 0.000 0.960 114 R CB -0.474 29.810 30.300 -0.027 0.000 0.856 114 R HN 0.238 nan 8.270 nan 0.000 0.436 115 L N 0.156 121.354 121.223 -0.041 0.000 2.042 115 L HA -0.226 4.114 4.340 0.000 0.000 0.210 115 L C 2.331 179.180 176.870 -0.035 0.000 1.076 115 L CA 1.545 56.358 54.840 -0.045 0.000 0.749 115 L CB -0.486 41.540 42.059 -0.055 0.000 0.893 115 L HN 0.242 nan 8.230 nan 0.000 0.432 116 T N -1.861 112.675 114.554 -0.030 0.000 2.788 116 T HA -0.199 4.151 4.350 0.000 0.000 0.268 116 T C 1.874 176.561 174.700 -0.022 0.000 1.044 116 T CA 1.852 63.938 62.100 -0.023 0.000 1.139 116 T CB -0.248 68.608 68.868 -0.021 0.000 0.867 116 T HN 0.554 nan 8.240 nan 0.000 0.454 117 T N 0.755 115.293 114.554 -0.026 0.000 2.896 117 T HA 0.075 4.426 4.350 0.000 0.000 0.263 117 T C 2.024 176.708 174.700 -0.026 0.000 1.050 117 T CA 0.484 62.568 62.100 -0.027 0.000 1.140 117 T CB -0.518 68.329 68.868 -0.035 0.000 0.877 117 T HN 0.349 nan 8.240 nan 0.000 0.457 118 I N 0.878 121.432 120.570 -0.027 0.000 2.127 118 I HA -0.171 3.999 4.170 0.000 0.000 0.241 118 I C 3.150 179.258 176.117 -0.015 0.000 1.075 118 I CA 1.594 62.882 61.300 -0.021 0.000 1.334 118 I CB -0.333 37.653 38.000 -0.023 0.000 1.040 118 I HN 0.216 nan 8.210 nan 0.000 0.405 119 R N 0.672 121.161 120.500 -0.017 0.000 2.103 119 R HA -0.181 4.159 4.340 0.000 0.000 0.242 119 R C 2.320 178.617 176.300 -0.006 0.000 1.142 119 R CA 1.263 57.356 56.100 -0.011 0.000 0.960 119 R CB -0.240 30.052 30.300 -0.013 0.000 0.858 119 R HN 0.258 nan 8.270 nan 0.000 0.439 120 K N 0.262 120.657 120.400 -0.009 0.000 2.097 120 K HA -0.041 4.279 4.320 0.000 0.000 0.205 120 K C 2.066 178.664 176.600 -0.004 0.000 1.050 120 K CA 1.389 57.672 56.287 -0.006 0.000 0.938 120 K CB -0.385 32.110 32.500 -0.009 0.000 0.718 120 K HN 0.185 nan 8.250 nan 0.000 0.442 121 A N 1.953 124.769 122.820 -0.006 0.000 1.933 121 A HA -0.115 4.205 4.320 0.000 0.000 0.218 121 A C 2.077 179.663 177.584 0.003 0.000 1.175 121 A CA 1.564 53.599 52.037 -0.004 0.000 0.628 121 A CB -0.595 18.401 19.000 -0.006 0.000 0.814 121 A HN 0.455 nan 8.150 nan 0.000 0.444 122 I N -3.638 116.935 120.570 0.004 0.000 3.883 122 I HA 0.487 4.658 4.170 0.000 0.000 0.326 122 I C 0.953 177.078 176.117 0.014 0.000 1.283 122 I CA -0.098 61.208 61.300 0.011 0.000 1.161 122 I CB -0.239 37.769 38.000 0.013 0.000 1.012 122 I HN 0.154 nan 8.210 nan 0.000 0.421 123 A N 1.731 124.557 122.820 0.010 0.000 2.483 123 A HA 0.045 4.365 4.320 0.000 0.000 0.238 123 A C 0.914 178.505 177.584 0.013 0.000 1.070 123 A CA 0.118 52.162 52.037 0.011 0.000 0.770 123 A CB 0.137 19.141 19.000 0.007 0.000 1.008 123 A HN 0.357 nan 8.150 nan 0.000 0.497 124 D N 0.641 121.050 120.400 0.015 0.000 2.116 124 D HA -0.118 4.522 4.640 0.000 0.000 0.193 124 D C 0.440 176.748 176.300 0.012 0.000 0.998 124 D CA 1.688 55.697 54.000 0.015 0.000 0.836 124 D CB 0.043 40.853 40.800 0.015 0.000 0.951 124 D HN 0.581 nan 8.370 nan 0.000 0.449 125 N N 0.363 119.068 118.700 0.009 0.000 2.538 125 N HA 0.282 5.022 4.740 0.000 0.000 0.291 125 N C -0.708 174.806 175.510 0.006 0.000 1.323 125 N CA -0.107 52.948 53.050 0.008 0.000 0.934 125 N CB 0.843 39.334 38.487 0.007 0.000 1.255 125 N HN -0.010 nan 8.380 nan 0.000 0.509 126 A N 1.137 123.961 122.820 0.007 0.000 2.520 126 A HA 0.144 4.464 4.320 0.000 0.000 0.245 126 A C 0.459 178.045 177.584 0.004 0.000 1.072 126 A CA 0.277 52.316 52.037 0.004 0.000 0.761 126 A CB 0.403 19.406 19.000 0.005 0.000 1.004 126 A HN 0.215 nan 8.150 nan 0.000 0.499 127 K N 3.174 123.575 120.400 0.002 0.000 2.156 127 K HA 0.400 4.720 4.320 0.000 0.000 0.250 127 K C -2.228 174.372 176.600 0.001 0.000 0.955 127 K CA -1.921 54.367 56.287 0.002 0.000 0.855 127 K CB 1.026 33.526 32.500 0.001 0.000 1.101 127 K HN 0.226 nan 8.250 nan 0.000 0.434 128 P HA -0.256 nan 4.420 nan 0.000 0.216 128 P C 0.897 178.196 177.300 -0.002 0.000 1.154 128 P CA 1.516 64.616 63.100 -0.000 0.000 0.865 128 P CB 0.093 31.794 31.700 0.001 0.000 0.789 129 A N -0.569 122.250 122.820 -0.002 0.000 2.121 129 A HA -0.167 4.153 4.320 0.000 0.000 0.218 129 A C 1.724 179.306 177.584 -0.004 0.000 1.154 129 A CA 1.488 53.523 52.037 -0.003 0.000 0.679 129 A CB -1.158 17.841 19.000 -0.002 0.000 0.795 129 A HN 0.091 nan 8.150 nan 0.000 0.458 130 D N -0.353 120.045 120.400 -0.004 0.000 2.310 130 D HA 0.018 4.659 4.640 0.000 0.000 0.212 130 D C 0.331 176.626 176.300 -0.009 0.000 0.965 130 D CA 0.795 54.792 54.000 -0.006 0.000 0.879 130 D CB -0.019 40.779 40.800 -0.004 0.000 0.921 130 D HN 0.400 nan 8.370 nan 0.000 0.510 131 L N 0.794 122.011 121.223 -0.011 0.000 2.341 131 L HA 0.326 4.666 4.340 0.000 0.000 0.278 131 L C 0.118 176.977 176.870 -0.018 0.000 1.005 131 L CA -0.621 54.209 54.840 -0.016 0.000 0.818 131 L CB 2.008 44.057 42.059 -0.017 0.000 1.259 131 L HN -0.286 nan 8.230 nan 0.000 0.418 132 N N 1.929 120.616 118.700 -0.022 0.000 2.515 132 N HA 0.586 5.327 4.740 0.000 0.000 0.279 132 N C -0.982 174.507 175.510 -0.035 0.000 1.164 132 N CA -0.832 52.203 53.050 -0.024 0.000 0.982 132 N CB 1.064 39.538 38.487 -0.021 0.000 1.170 132 N HN 0.430 nan 8.380 nan 0.000 0.474 133 R N 0.971 121.451 120.500 -0.033 0.000 2.686 133 R HA 0.497 4.837 4.340 0.000 0.000 0.283 133 R C -2.245 174.028 176.300 -0.045 0.000 0.978 133 R CA -1.240 54.834 56.100 -0.044 0.000 0.897 133 R CB 0.752 31.035 30.300 -0.028 0.000 1.192 133 R HN 0.460 nan 8.270 nan 0.000 0.457 134 P HA 0.698 nan 4.420 nan 0.000 0.297 134 P C -0.527 176.676 177.300 -0.162 0.000 1.307 134 P CA -0.600 62.441 63.100 -0.098 0.000 0.773 134 P CB 1.266 32.911 31.700 -0.091 0.000 1.265 135 G N -1.607 107.039 108.800 -0.257 0.000 2.570 135 G HA2 0.284 4.244 3.960 0.000 0.000 0.310 135 G HA3 0.284 4.244 3.960 0.000 0.000 0.310 135 G C -1.035 173.493 174.900 -0.620 0.000 1.266 135 G CA -0.419 44.448 45.100 -0.389 0.000 0.825 135 G HN 0.563 nan 8.290 nan 0.000 0.483 136 H N -1.693 117.188 119.070 -0.315 0.000 2.528 136 H HA 0.551 5.107 4.556 0.000 0.000 0.282 136 H C -0.053 174.866 175.328 -0.682 0.000 1.097 136 H CA -0.053 55.745 56.048 -0.416 0.000 1.121 136 H CB 1.111 30.781 29.762 -0.152 0.000 1.590 136 H HN 0.174 nan 8.280 nan 0.000 0.553 137 V N 1.195 120.713 119.914 -0.660 0.000 2.604 137 V HA 0.244 4.364 4.120 0.000 0.000 0.305 137 V C -1.026 174.661 176.094 -0.678 0.000 1.043 137 V CA -0.771 61.190 62.300 -0.565 0.000 0.888 137 V CB 1.471 33.177 31.823 -0.196 0.000 0.995 137 V HN 0.157 nan 8.190 nan 0.000 0.429 138 F N 5.506 125.510 119.950 0.091 0.000 2.359 138 F HA 0.505 5.032 4.527 0.000 0.000 0.369 138 F C -2.396 173.468 175.800 0.106 0.000 1.084 138 F CA -2.819 55.271 58.000 0.149 0.000 1.096 138 F CB 1.189 40.345 39.000 0.260 0.000 1.335 138 F HN 0.286 nan 8.300 nan 0.000 0.457 139 P HA 0.285 nan 4.420 nan 0.000 0.275 139 P C -0.743 176.598 177.300 0.068 0.000 1.227 139 P CA -0.152 63.007 63.100 0.098 0.000 0.781 139 P CB 1.009 32.747 31.700 0.063 0.000 0.906 140 L N 2.695 123.904 121.223 -0.023 0.000 2.341 140 L HA 0.516 4.857 4.340 0.000 0.000 0.278 140 L C 0.737 177.572 176.870 -0.059 0.000 1.005 140 L CA -0.904 53.866 54.840 -0.117 0.000 0.818 140 L CB 1.940 43.875 42.059 -0.208 0.000 1.259 140 L HN 0.292 nan 8.230 nan 0.000 0.418 141 R N 2.117 122.589 120.500 -0.047 0.000 2.248 141 R HA 0.367 4.707 4.340 0.000 0.000 0.328 141 R C 0.109 176.392 176.300 -0.028 0.000 1.067 141 R CA -0.339 55.749 56.100 -0.021 0.000 0.924 141 R CB 0.959 31.256 30.300 -0.005 0.000 1.013 141 R HN 0.806 nan 8.270 nan 0.000 0.454 142 G N 3.023 111.813 108.800 -0.018 0.000 2.441 142 G HA2 -0.023 3.937 3.960 0.000 0.000 0.243 142 G HA3 -0.023 3.937 3.960 0.000 0.000 0.243 142 G C -0.526 174.369 174.900 -0.009 0.000 1.281 142 G CA -0.423 44.668 45.100 -0.015 0.000 0.854 142 G HN 0.705 nan 8.290 nan 0.000 0.560 143 Q N 1.596 121.390 119.800 -0.010 0.000 2.332 143 Q HA 0.275 4.615 4.340 0.000 0.000 0.263 143 Q C -2.106 173.894 176.000 -0.001 0.000 0.979 143 Q CA -1.004 54.796 55.803 -0.005 0.000 0.885 143 Q CB 0.768 29.502 28.738 -0.007 0.000 1.218 143 Q HN 0.248 nan 8.270 nan 0.000 0.405 144 P HA 0.098 nan 4.420 nan 0.000 0.268 144 P C 0.047 177.349 177.300 0.003 0.000 1.204 144 P CA 0.977 64.080 63.100 0.004 0.000 0.768 144 P CB 0.786 32.489 31.700 0.005 0.000 0.842 145 G N 1.735 110.538 108.800 0.005 0.000 2.194 145 G HA2 0.016 3.976 3.960 0.000 0.000 0.236 145 G HA3 0.016 3.976 3.960 0.000 0.000 0.236 145 G C 0.658 175.561 174.900 0.005 0.000 0.987 145 G CA 0.177 45.280 45.100 0.005 0.000 0.635 145 G HN 0.975 nan 8.290 nan 0.000 0.520 146 G N -0.966 107.836 108.800 0.003 0.000 2.564 146 G HA2 -0.046 3.914 3.960 0.000 0.000 0.273 146 G HA3 -0.046 3.914 3.960 0.000 0.000 0.273 146 G C 1.699 176.597 174.900 -0.003 0.000 1.242 146 G CA 2.509 47.611 45.100 0.002 0.000 0.951 146 G HN 1.905 nan 8.290 nan 0.000 0.564 147 V N -0.834 119.078 119.914 -0.004 0.000 2.828 147 V HA 0.021 4.141 4.120 0.000 0.000 0.260 147 V C 2.667 178.757 176.094 -0.008 0.000 1.101 147 V CA 2.677 64.970 62.300 -0.012 0.000 1.123 147 V CB -0.687 31.125 31.823 -0.017 0.000 0.704 147 V HN 0.660 nan 8.190 nan 0.000 0.493 148 L N 0.143 121.366 121.223 -0.000 0.000 2.395 148 L HA 0.023 4.363 4.340 0.000 0.000 0.218 148 L C 2.483 179.351 176.870 -0.003 0.000 1.130 148 L CA 1.284 56.123 54.840 -0.000 0.000 0.826 148 L CB -0.389 41.672 42.059 0.004 0.000 0.941 148 L HN 0.374 nan 8.230 nan 0.000 0.451 149 S N -1.376 114.321 115.700 -0.004 0.000 2.499 149 S HA 0.117 4.587 4.470 0.000 0.000 0.225 149 S C 0.774 175.370 174.600 -0.007 0.000 1.050 149 S CA -0.040 58.157 58.200 -0.004 0.000 0.928 149 S CB 0.432 63.631 63.200 -0.002 0.000 0.803 149 S HN 0.270 nan 8.310 nan 0.000 0.506 150 R N 1.179 121.673 120.500 -0.011 0.000 2.512 150 R HA 0.321 4.661 4.340 0.000 0.000 0.291 150 R C -1.423 174.863 176.300 -0.024 0.000 1.097 150 R CA -0.417 55.673 56.100 -0.015 0.000 0.940 150 R CB 0.824 31.116 30.300 -0.013 0.000 1.198 150 R HN -0.011 nan 8.270 nan 0.000 0.429 151 R N 2.239 122.720 120.500 -0.032 0.000 4.792 151 R HA 0.171 4.511 4.340 0.000 0.000 0.205 151 R C 0.205 176.461 176.300 -0.073 0.000 1.875 151 R CA 0.140 56.208 56.100 -0.053 0.000 1.588 151 R CB 0.675 30.943 30.300 -0.054 0.000 1.401 151 R HN 0.566 nan 8.270 nan 0.000 0.834 152 G N -1.539 107.228 108.800 -0.055 0.000 2.410 152 G HA2 0.121 4.081 3.960 0.000 0.000 0.330 152 G HA3 0.121 4.081 3.960 0.000 0.000 0.330 152 G C -0.063 174.814 174.900 -0.038 0.000 1.142 152 G CA -0.615 44.462 45.100 -0.038 0.000 0.902 152 G HN 0.435 nan 8.290 nan 0.000 0.491 153 H N 0.142 119.182 119.070 -0.050 0.000 2.456 153 H HA -0.067 4.489 4.556 0.000 0.000 0.296 153 H C 2.705 178.000 175.328 -0.055 0.000 1.079 153 H CA 2.028 58.043 56.048 -0.054 0.000 1.322 153 H CB 0.139 29.866 29.762 -0.059 0.000 1.388 153 H HN 0.475 nan 8.280 nan 0.000 0.538 154 T N 0.422 115.016 114.554 0.066 0.000 2.720 154 T HA -0.161 4.189 4.350 0.000 0.000 0.268 154 T C 1.704 176.405 174.700 0.001 0.000 1.037 154 T CA 1.704 63.806 62.100 0.003 0.000 1.144 154 T CB -0.096 68.746 68.868 -0.043 0.000 0.864 154 T HN 0.387 nan 8.240 nan 0.000 0.444 155 E N 1.007 121.204 120.200 -0.004 0.000 2.112 155 E HA 0.194 4.544 4.350 0.000 0.000 0.190 155 E C 2.379 178.975 176.600 -0.007 0.000 0.979 155 E CA 0.856 57.252 56.400 -0.008 0.000 0.814 155 E CB -0.527 29.165 29.700 -0.014 0.000 0.762 155 E HN 0.462 nan 8.360 nan 0.000 0.460 156 A N 0.849 123.660 122.820 -0.015 0.000 1.933 156 A HA -0.226 4.094 4.320 0.000 0.000 0.218 156 A C 2.316 179.894 177.584 -0.011 0.000 1.175 156 A CA 2.135 54.157 52.037 -0.025 0.000 0.628 156 A CB -0.871 18.096 19.000 -0.055 0.000 0.814 156 A HN 0.353 nan 8.150 nan 0.000 0.444 157 S N 0.106 115.809 115.700 0.004 0.000 2.368 157 S HA -0.112 4.358 4.470 0.000 0.000 0.224 157 S C 1.898 176.505 174.600 0.012 0.000 1.029 157 S CA 1.386 59.589 58.200 0.005 0.000 0.988 157 S CB -0.766 62.441 63.200 0.012 0.000 0.838 157 S HN 0.478 nan 8.310 nan 0.000 0.462 158 I N 2.276 122.855 120.570 0.014 0.000 2.179 158 I HA -0.162 4.008 4.170 0.000 0.000 0.242 158 I C 2.254 178.388 176.117 0.027 0.000 1.088 158 I CA 1.621 62.934 61.300 0.022 0.000 1.357 158 I CB -0.520 37.490 38.000 0.016 0.000 1.051 158 I HN 0.236 nan 8.210 nan 0.000 0.409 159 D N 0.837 121.248 120.400 0.019 0.000 2.144 159 D HA -0.114 4.526 4.640 0.000 0.000 0.199 159 D C 2.330 178.646 176.300 0.026 0.000 0.984 159 D CA 1.204 55.218 54.000 0.024 0.000 0.834 159 D CB -0.183 40.628 40.800 0.018 0.000 0.955 159 D HN 0.273 nan 8.370 nan 0.000 0.465 160 L N 0.513 121.743 121.223 0.012 0.000 2.093 160 L HA -0.099 4.241 4.340 0.000 0.000 0.208 160 L C 2.482 179.387 176.870 0.058 0.000 1.085 160 L CA 0.964 55.809 54.840 0.009 0.000 0.755 160 L CB -0.297 41.750 42.059 -0.020 0.000 0.904 160 L HN -0.039 nan 8.230 nan 0.000 0.435 161 A N -0.337 122.528 122.820 0.074 0.000 1.877 161 A HA -0.210 4.110 4.320 0.000 0.000 0.216 161 A C 2.367 180.053 177.584 0.171 0.000 1.186 161 A CA 2.430 54.555 52.037 0.146 0.000 0.620 161 A CB -0.957 18.103 19.000 0.101 0.000 0.822 161 A HN 0.393 nan 8.150 nan 0.000 0.443 162 T N 0.496 115.109 114.554 0.100 0.000 2.737 162 T HA -0.069 4.282 4.350 0.000 0.000 0.265 162 T C 1.841 176.575 174.700 0.057 0.000 1.038 162 T CA 1.385 63.530 62.100 0.074 0.000 1.144 162 T CB -0.432 68.468 68.868 0.053 0.000 0.866 162 T HN 0.333 nan 8.240 nan 0.000 0.434 163 L N 0.926 122.182 121.223 0.056 0.000 2.043 163 L HA -0.133 4.207 4.340 0.000 0.000 0.212 163 L C 2.836 179.726 176.870 0.032 0.000 1.075 163 L CA 1.259 56.128 54.840 0.048 0.000 0.752 163 L CB -0.581 41.502 42.059 0.040 0.000 0.891 163 L HN 0.261 nan 8.230 nan 0.000 0.432 164 A N -0.403 122.451 122.820 0.056 0.000 2.239 164 A HA 0.170 4.490 4.320 0.000 0.000 0.209 164 A C 1.666 179.164 177.584 -0.144 0.000 1.171 164 A CA 0.786 52.844 52.037 0.035 0.000 0.768 164 A CB -0.736 18.401 19.000 0.228 0.000 0.790 164 A HN 0.573 nan 8.150 nan 0.000 0.478 165 G N -2.246 106.497 108.800 -0.095 0.000 2.198 165 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 165 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 165 G C -0.144 174.601 174.900 -0.259 0.000 1.042 165 G CA 0.529 45.531 45.100 -0.164 0.000 0.791 165 G HN 0.442 nan 8.290 nan 0.000 0.502 166 Y N -0.416 119.895 120.300 0.019 0.000 2.545 166 Y HA 0.604 5.154 4.550 0.000 0.000 0.324 166 Y C 1.229 177.140 175.900 0.019 0.000 1.220 166 Y CA -1.008 57.105 58.100 0.021 0.000 1.290 166 Y CB 0.759 39.234 38.460 0.026 0.000 1.355 166 Y HN 0.090 nan 8.280 nan 0.000 0.516 167 K N 2.929 123.453 120.400 0.207 0.000 2.518 167 K HA 0.019 4.339 4.320 0.000 0.000 0.276 167 K C -2.286 174.377 176.600 0.105 0.000 0.974 167 K CA -1.120 55.236 56.287 0.115 0.000 0.986 167 K CB -0.014 32.538 32.500 0.086 0.000 0.901 167 K HN 0.304 nan 8.250 nan 0.000 0.497 168 P HA 0.079 nan 4.420 nan 0.000 0.230 168 P C -1.465 175.861 177.300 0.043 0.000 1.791 168 P CA 0.032 63.166 63.100 0.056 0.000 1.020 168 P CB 0.168 31.893 31.700 0.042 0.000 1.977 169 A N 1.302 124.148 122.820 0.045 0.000 2.437 169 A HA 0.692 5.012 4.320 0.000 0.000 0.293 169 A C -0.110 177.487 177.584 0.023 0.000 1.038 169 A CA -0.581 51.474 52.037 0.029 0.000 0.708 169 A CB 1.424 20.438 19.000 0.025 0.000 1.251 169 A HN 0.337 nan 8.150 nan 0.000 0.409 170 G N 0.137 108.951 108.800 0.022 0.000 2.454 170 G HA2 0.611 4.571 3.960 0.000 0.000 0.329 170 G HA3 0.611 4.571 3.960 0.000 0.000 0.329 170 G C -1.043 173.880 174.900 0.039 0.000 1.177 170 G CA -0.613 44.503 45.100 0.026 0.000 0.951 170 G HN 1.016 nan 8.290 nan 0.000 0.485 171 V N 1.216 121.173 119.914 0.072 0.000 2.495 171 V HA 0.678 4.798 4.120 0.000 0.000 0.298 171 V C -0.327 175.837 176.094 0.117 0.000 1.031 171 V CA -0.599 61.761 62.300 0.100 0.000 0.871 171 V CB 1.011 32.905 31.823 0.119 0.000 0.988 171 V HN 0.865 nan 8.190 nan 0.000 0.432 172 L N 3.025 124.297 121.223 0.081 0.000 2.376 172 L HA 1.035 5.375 4.340 0.000 0.000 0.258 172 L C -0.842 176.050 176.870 0.036 0.000 1.013 172 L CA -0.641 54.222 54.840 0.040 0.000 0.822 172 L CB 1.724 43.775 42.059 -0.014 0.000 1.388 172 L HN 0.711 nan 8.230 nan 0.000 0.413 173 C N 0.847 120.143 119.300 -0.005 0.000 3.181 173 C HA 0.629 5.089 4.460 0.000 0.000 0.362 173 C C -0.932 174.000 174.990 -0.097 0.000 1.125 173 C CA -0.251 58.752 59.018 -0.025 0.000 1.265 173 C CB 1.790 29.548 27.740 0.031 0.000 1.632 173 C HN 1.001 nan 8.230 nan 0.000 0.525 174 E N 2.676 122.804 120.200 -0.120 0.000 2.324 174 E HA 0.347 4.697 4.350 0.000 0.000 0.271 174 E C -0.313 176.198 176.600 -0.147 0.000 1.028 174 E CA -0.094 56.208 56.400 -0.162 0.000 0.890 174 E CB 0.566 30.182 29.700 -0.139 0.000 1.004 174 E HN 0.524 nan 8.360 nan 0.000 0.431 175 L N 3.587 124.693 121.223 -0.195 0.000 2.462 175 L HA 0.124 4.465 4.340 0.000 0.000 0.272 175 L C -0.424 176.356 176.870 -0.151 0.000 1.166 175 L CA 0.922 55.612 54.840 -0.251 0.000 0.880 175 L CB 0.257 42.090 42.059 -0.378 0.000 1.142 175 L HN 0.491 nan 8.230 nan 0.000 0.473 176 T N 4.325 118.813 114.554 -0.110 0.000 2.932 176 T HA 0.503 4.853 4.350 0.000 0.000 0.289 176 T C -0.302 174.390 174.700 -0.013 0.000 1.039 176 T CA -0.867 61.201 62.100 -0.053 0.000 1.024 176 T CB 1.185 70.030 68.868 -0.038 0.000 1.090 176 T HN 0.535 nan 8.240 nan 0.000 0.496 177 N N 1.160 119.861 118.700 0.002 0.000 2.482 177 N HA 0.234 4.974 4.740 0.000 0.000 0.279 177 N C 0.289 175.817 175.510 0.030 0.000 1.182 177 N CA -0.563 52.509 53.050 0.036 0.000 0.969 177 N CB 1.007 39.510 38.487 0.026 0.000 1.201 177 N HN 0.527 nan 8.380 nan 0.000 0.523 178 D N -0.013 120.414 120.400 0.046 0.000 2.264 178 D HA -0.127 4.513 4.640 0.000 0.000 0.208 178 D C 0.849 177.156 176.300 0.013 0.000 0.966 178 D CA 1.012 55.029 54.000 0.028 0.000 0.864 178 D CB -0.079 40.743 40.800 0.038 0.000 0.933 178 D HN 0.595 nan 8.370 nan 0.000 0.499 179 D N -1.111 119.295 120.400 0.011 0.000 2.340 179 D HA 0.089 4.729 4.640 0.000 0.000 0.220 179 D C 1.550 177.846 176.300 -0.007 0.000 1.039 179 D CA 0.762 54.762 54.000 0.001 0.000 0.866 179 D CB -0.014 40.785 40.800 -0.002 0.000 0.913 179 D HN 0.187 nan 8.370 nan 0.000 0.523 180 G N 0.041 108.836 108.800 -0.008 0.000 2.194 180 G HA2 -0.265 3.695 3.960 0.000 0.000 0.236 180 G HA3 -0.265 3.695 3.960 0.000 0.000 0.236 180 G C 0.384 175.271 174.900 -0.022 0.000 0.987 180 G CA 0.262 45.352 45.100 -0.015 0.000 0.635 180 G HN 0.785 nan 8.290 nan 0.000 0.520 181 S N 1.254 116.939 115.700 -0.025 0.000 2.592 181 S HA 0.755 5.225 4.470 0.000 0.000 0.271 181 S C 0.665 175.244 174.600 -0.034 0.000 1.326 181 S CA -0.568 57.611 58.200 -0.035 0.000 1.024 181 S CB 1.199 64.368 63.200 -0.052 0.000 0.921 181 S HN 0.270 nan 8.310 nan 0.000 0.527 182 M N 2.108 121.686 119.600 -0.036 0.000 2.233 182 M HA 0.378 4.858 4.480 0.000 0.000 0.350 182 M C 0.587 176.874 176.300 -0.021 0.000 1.176 182 M CA -0.787 54.494 55.300 -0.033 0.000 1.150 182 M CB 0.249 32.831 32.600 -0.029 0.000 1.530 182 M HN 0.927 nan 8.290 nan 0.000 0.459 183 A N 3.382 126.196 122.820 -0.009 0.000 2.477 183 A HA 0.356 4.676 4.320 0.000 0.000 0.246 183 A C 0.177 177.837 177.584 0.127 0.000 1.078 183 A CA -0.212 51.857 52.037 0.053 0.000 0.770 183 A CB -0.256 18.754 19.000 0.017 0.000 1.011 183 A HN 0.905 nan 8.150 nan 0.000 0.494 184 H N 0.399 119.471 119.070 0.003 0.000 2.585 184 H HA 0.713 5.269 4.556 0.000 0.000 0.338 184 H C 1.020 176.360 175.328 0.020 0.000 1.295 184 H CA -0.536 55.518 56.048 0.011 0.000 1.356 184 H CB 0.399 30.170 29.762 0.014 0.000 1.736 184 H HN 0.501 nan 8.280 nan 0.000 0.629 185 A N 0.248 122.969 122.820 -0.165 0.000 1.877 185 A HA -0.035 4.285 4.320 0.000 0.000 0.216 185 A C -0.431 177.055 177.584 -0.163 0.000 1.186 185 A CA 1.592 53.550 52.037 -0.132 0.000 0.620 185 A CB -1.750 17.184 19.000 -0.109 0.000 0.822 185 A HN 0.629 nan 8.150 nan 0.000 0.443 186 P HA -0.144 nan 4.420 nan 0.000 0.215 186 P C 1.107 178.405 177.300 -0.004 0.000 1.153 186 P CA 1.577 64.561 63.100 -0.193 0.000 0.853 186 P CB -0.062 31.455 31.700 -0.306 0.000 0.788 187 E N -0.879 119.377 120.200 0.093 0.000 2.106 187 E HA -0.097 4.253 4.350 0.000 0.000 0.192 187 E C 1.952 178.655 176.600 0.172 0.000 0.984 187 E CA 0.772 57.293 56.400 0.202 0.000 0.806 187 E CB -0.594 29.276 29.700 0.282 0.000 0.750 187 E HN 0.000 nan 8.360 nan 0.000 0.458 188 V N 1.203 121.183 119.914 0.111 0.000 2.332 188 V HA -0.276 3.844 4.120 0.000 0.000 0.248 188 V C 2.176 178.356 176.094 0.143 0.000 1.055 188 V CA 1.598 63.951 62.300 0.088 0.000 1.038 188 V CB -0.366 31.467 31.823 0.017 0.000 0.651 188 V HN 0.257 nan 8.190 nan 0.000 0.450 189 I N 0.379 121.026 120.570 0.128 0.000 2.179 189 I HA -0.250 3.921 4.170 0.000 0.000 0.242 189 I C 2.669 178.931 176.117 0.242 0.000 1.088 189 I CA 1.554 62.989 61.300 0.226 0.000 1.357 189 I CB -0.618 37.518 38.000 0.226 0.000 1.051 189 I HN 0.268 nan 8.210 nan 0.000 0.409 190 A N 0.360 123.289 122.820 0.181 0.000 1.917 190 A HA -0.297 4.023 4.320 0.000 0.000 0.219 190 A C 2.284 179.974 177.584 0.177 0.000 1.182 190 A CA 1.883 54.010 52.037 0.150 0.000 0.633 190 A CB -1.113 17.972 19.000 0.141 0.000 0.819 190 A HN 0.476 nan 8.150 nan 0.000 0.448 191 F N 0.455 120.469 119.950 0.107 0.000 2.163 191 F HA 0.045 4.572 4.527 0.000 0.000 0.297 191 F C 2.577 178.496 175.800 0.197 0.000 1.094 191 F CA 1.106 59.203 58.000 0.161 0.000 1.290 191 F CB -0.325 38.731 39.000 0.092 0.000 1.017 191 F HN 0.269 nan 8.300 nan 0.000 0.483 192 A N 0.869 123.898 122.820 0.347 0.000 1.873 192 A HA -0.261 4.059 4.320 0.000 0.000 0.218 192 A C 2.259 179.961 177.584 0.196 0.000 1.193 192 A CA 2.211 54.401 52.037 0.256 0.000 0.629 192 A CB -0.798 18.340 19.000 0.231 0.000 0.826 192 A HN 0.437 nan 8.150 nan 0.000 0.447 193 K N -0.556 119.961 120.400 0.195 0.000 2.063 193 K HA -0.080 4.241 4.320 0.000 0.000 0.208 193 K C 1.943 178.512 176.600 -0.052 0.000 1.048 193 K CA 1.442 57.771 56.287 0.069 0.000 0.928 193 K CB -0.452 32.060 32.500 0.019 0.000 0.713 193 K HN 0.479 nan 8.250 nan 0.000 0.442 194 L N 0.439 121.570 121.223 -0.153 0.000 2.156 194 L HA -0.128 4.213 4.340 0.000 0.000 0.208 194 L C 1.767 178.302 176.870 -0.559 0.000 1.095 194 L CA 0.941 55.556 54.840 -0.376 0.000 0.770 194 L CB -0.216 41.521 42.059 -0.537 0.000 0.914 194 L HN 0.320 nan 8.230 nan 0.000 0.439 195 H N -1.481 117.411 119.070 -0.297 0.000 2.520 195 H HA 0.061 4.617 4.556 0.000 0.000 0.284 195 H C -0.132 175.144 175.328 -0.086 0.000 1.037 195 H CA -0.044 55.858 56.048 -0.243 0.000 1.168 195 H CB 0.204 29.715 29.762 -0.420 0.000 1.497 195 H HN 0.136 nan 8.280 nan 0.000 0.547 196 D N 1.187 121.603 120.400 0.027 0.000 2.697 196 D HA -0.199 4.441 4.640 0.000 0.000 0.238 196 D C -0.526 175.823 176.300 0.080 0.000 1.152 196 D CA 0.537 54.570 54.000 0.055 0.000 0.666 196 D CB -1.276 39.547 40.800 0.038 0.000 1.037 196 D HN 0.400 nan 8.370 nan 0.000 0.423 197 M N 1.005 120.663 119.600 0.096 0.000 2.007 197 M HA 0.310 4.790 4.480 0.000 0.000 0.285 197 M C -2.325 174.001 176.300 0.044 0.000 0.893 197 M CA -1.641 53.692 55.300 0.055 0.000 0.925 197 M CB 2.426 35.052 32.600 0.043 0.000 1.568 197 M HN -0.151 nan 8.290 nan 0.000 0.414 198 P HA 0.093 nan 4.420 nan 0.000 0.268 198 P C -0.635 176.504 177.300 -0.269 0.000 1.208 198 P CA -0.215 62.882 63.100 -0.006 0.000 0.777 198 P CB 0.859 32.582 31.700 0.039 0.000 0.875 199 V N 2.799 122.263 119.914 -0.749 0.000 2.439 199 V HA 0.350 4.470 4.120 0.000 0.000 0.282 199 V C 0.511 176.324 176.094 -0.469 0.000 1.039 199 V CA -0.457 61.433 62.300 -0.683 0.000 0.913 199 V CB 1.653 32.880 31.823 -0.993 0.000 0.983 199 V HN 0.409 nan 8.190 nan 0.000 0.460 200 V N 4.759 124.507 119.914 -0.276 0.000 2.709 200 V HA 0.668 4.788 4.120 0.000 0.000 0.308 200 V C 0.221 176.223 176.094 -0.154 0.000 1.062 200 V CA -0.107 62.078 62.300 -0.190 0.000 0.901 200 V CB 2.717 34.446 31.823 -0.157 0.000 1.003 200 V HN 1.082 nan 8.190 nan 0.000 0.425 201 T N 3.870 118.348 114.554 -0.126 0.000 2.882 201 T HA 0.398 4.748 4.350 0.000 0.000 0.287 201 T C 1.320 175.950 174.700 -0.117 0.000 1.014 201 T CA -0.217 61.815 62.100 -0.113 0.000 1.049 201 T CB 1.006 69.823 68.868 -0.084 0.000 1.001 201 T HN 0.527 nan 8.240 nan 0.000 0.525 202 I N 0.661 121.142 120.570 -0.149 0.000 2.286 202 I HA -0.089 4.081 4.170 0.000 0.000 0.248 202 I C 2.422 178.489 176.117 -0.084 0.000 1.115 202 I CA 1.541 62.756 61.300 -0.142 0.000 1.392 202 I CB -0.502 37.376 38.000 -0.203 0.000 1.065 202 I HN 0.800 nan 8.210 nan 0.000 0.418 203 D N 1.368 121.725 120.400 -0.071 0.000 2.087 203 D HA -0.248 4.392 4.640 0.000 0.000 0.192 203 D C 1.735 178.026 176.300 -0.016 0.000 0.993 203 D CA 1.767 55.745 54.000 -0.037 0.000 0.828 203 D CB -0.054 40.727 40.800 -0.032 0.000 0.968 203 D HN 0.157 nan 8.370 nan 0.000 0.448 204 D N -0.387 120.000 120.400 -0.022 0.000 2.192 204 D HA -0.209 4.431 4.640 0.000 0.000 0.189 204 D C 2.038 178.351 176.300 0.021 0.000 1.007 204 D CA 1.025 55.022 54.000 -0.005 0.000 0.859 204 D CB -0.638 40.137 40.800 -0.041 0.000 0.936 204 D HN 0.250 nan 8.370 nan 0.000 0.447 205 L N 0.443 121.654 121.223 -0.019 0.000 2.056 205 L HA -0.028 4.312 4.340 0.000 0.000 0.207 205 L C 2.126 179.038 176.870 0.071 0.000 1.078 205 L CA 1.977 56.816 54.840 -0.002 0.000 0.749 205 L CB -0.927 41.103 42.059 -0.049 0.000 0.901 205 L HN 0.016 nan 8.230 nan 0.000 0.433 206 A N -0.207 122.631 122.820 0.030 0.000 1.851 206 A HA -0.185 4.135 4.320 0.000 0.000 0.216 206 A C 2.492 180.107 177.584 0.051 0.000 1.195 206 A CA 2.322 54.377 52.037 0.030 0.000 0.622 206 A CB -1.423 17.578 19.000 0.001 0.000 0.831 206 A HN 0.589 nan 8.150 nan 0.000 0.444 207 A N -1.539 121.312 122.820 0.052 0.000 1.892 207 A HA -0.229 4.091 4.320 0.000 0.000 0.218 207 A C 2.200 179.832 177.584 0.081 0.000 1.188 207 A CA 2.001 54.070 52.037 0.053 0.000 0.631 207 A CB -0.998 18.032 19.000 0.052 0.000 0.822 207 A HN 0.834 nan 8.150 nan 0.000 0.447 208 Y N 0.354 120.645 120.300 -0.015 0.000 2.181 208 Y HA -0.126 4.424 4.550 0.000 0.000 0.288 208 Y C 1.926 177.821 175.900 -0.009 0.000 1.146 208 Y CA 1.959 60.053 58.100 -0.011 0.000 1.164 208 Y CB -0.180 38.273 38.460 -0.011 0.000 0.982 208 Y HN 0.223 nan 8.280 nan 0.000 0.515 209 L N -0.306 121.009 121.223 0.154 0.000 2.240 209 L HA -0.160 4.180 4.340 0.000 0.000 0.211 209 L C 2.319 179.181 176.870 -0.013 0.000 1.106 209 L CA 0.917 55.796 54.840 0.064 0.000 0.793 209 L CB -0.556 41.561 42.059 0.097 0.000 0.927 209 L HN 0.233 nan 8.230 nan 0.000 0.446 210 Q N -0.226 119.568 119.800 -0.009 0.000 2.234 210 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 210 Q C 1.859 177.829 176.000 -0.050 0.000 0.980 210 Q CA 1.633 57.423 55.803 -0.022 0.000 0.869 210 Q CB 0.055 28.786 28.738 -0.013 0.000 0.912 210 Q HN 0.435 nan 8.270 nan 0.000 0.436 211 S N -0.832 114.813 115.700 -0.092 0.000 2.540 211 S HA 0.164 4.635 4.470 0.000 0.000 0.218 211 S C 0.784 175.292 174.600 -0.153 0.000 0.977 211 S CA -0.089 58.041 58.200 -0.118 0.000 0.918 211 S CB 0.158 63.277 63.200 -0.136 0.000 0.806 211 S HN 0.362 nan 8.310 nan 0.000 0.496 212 R N 0.000 120.403 120.500 -0.162 0.000 2.786 212 R HA 0.000 4.340 4.340 0.000 0.000 0.208 212 R CA 0.000 56.012 56.100 -0.147 0.000 0.921 212 R CB 0.000 30.232 30.300 -0.114 0.000 0.687 212 R HN 0.000 nan 8.270 nan 0.000 0.535