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 1pmp_1_C DATA FIRST_RESID 1 DATA SEQUENCE SNKFLGTWKL VSSENFDEYM KALGVGLATR KLGNLAKPRV IISKKGDIIT DATA SEQUENCE IRTESPFKNT EISFKLGQEF EETTADNRKT KSTVTLARGS LNQVQKWNGN DATA SEQUENCE ETTIKRKLVD GKMVVECKMK DVVCTRIYEK V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.716 174.600 0.194 0.000 1.055 1 S CA 0.000 58.318 58.200 0.196 0.000 1.107 1 S CB 0.000 63.352 63.200 0.253 0.000 0.593 2 N N 0.322 119.111 118.700 0.148 0.000 2.782 2 N HA 0.105 4.844 4.740 -0.001 0.000 0.244 2 N C 0.726 176.294 175.510 0.097 0.000 1.029 2 N CA -0.221 52.898 53.050 0.115 0.000 0.999 2 N CB -0.331 38.191 38.487 0.058 0.000 1.634 2 N HN 0.195 nan 8.380 nan 0.000 0.478 3 K N 1.262 121.649 120.400 -0.022 0.000 2.370 3 K HA -0.150 4.170 4.320 -0.001 0.000 0.204 3 K C 1.424 178.003 176.600 -0.034 0.000 1.038 3 K CA 1.146 57.371 56.287 -0.104 0.000 0.936 3 K CB -0.529 31.836 32.500 -0.226 0.000 0.737 3 K HN 0.193 nan 8.250 nan 0.000 0.493 4 F N 0.293 120.367 119.950 0.206 0.000 2.234 4 F HA 0.041 4.568 4.527 -0.001 0.000 0.296 4 F C 1.129 177.163 175.800 0.391 0.000 1.089 4 F CA 0.099 58.256 58.000 0.262 0.000 1.343 4 F CB -0.287 38.770 39.000 0.095 0.000 1.040 4 F HN -0.159 nan 8.300 nan 0.000 0.498 5 L N 0.545 121.991 121.223 0.372 0.000 2.559 5 L HA 0.360 4.699 4.340 -0.001 0.000 0.274 5 L C 0.758 177.710 176.870 0.137 0.000 1.205 5 L CA 0.526 55.501 54.840 0.225 0.000 0.907 5 L CB -0.688 41.442 42.059 0.118 0.000 1.153 5 L HN 0.375 nan 8.230 nan 0.000 0.490 6 G N 2.376 111.228 108.800 0.087 0.000 2.340 6 G HA2 0.002 3.962 3.960 -0.001 0.000 0.282 6 G HA3 0.002 3.962 3.960 -0.001 0.000 0.282 6 G C -1.095 173.744 174.900 -0.102 0.000 1.312 6 G CA -0.824 44.210 45.100 -0.111 0.000 0.942 6 G HN 0.385 nan 8.290 nan 0.000 0.495 7 T N 0.866 115.262 114.554 -0.264 0.000 2.779 7 T HA 0.616 4.965 4.350 -0.001 0.000 0.280 7 T C -1.170 173.367 174.700 -0.271 0.000 0.987 7 T CA 0.103 62.124 62.100 -0.133 0.000 0.966 7 T CB 0.740 69.562 68.868 -0.076 0.000 0.933 7 T HN 0.472 nan 8.240 nan 0.000 0.442 8 W N 2.766 124.081 121.300 0.025 0.000 2.761 8 W HA 0.604 5.264 4.660 -0.001 0.000 0.340 8 W C -0.186 176.441 176.519 0.179 0.000 1.072 8 W CA -1.167 56.226 57.345 0.081 0.000 1.215 8 W CB 1.180 30.653 29.460 0.021 0.000 1.420 8 W HN 0.489 nan 8.180 nan 0.000 0.519 9 K N 1.602 122.273 120.400 0.452 0.000 2.345 9 K HA 0.720 5.040 4.320 -0.001 0.000 0.255 9 K C -0.983 175.774 176.600 0.262 0.000 0.934 9 K CA -1.043 55.439 56.287 0.324 0.000 0.801 9 K CB 2.030 34.618 32.500 0.146 0.000 1.137 9 K HN 0.450 nan 8.250 nan 0.000 0.424 10 L N 3.582 124.816 121.223 0.018 0.000 2.490 10 L HA 0.017 4.356 4.340 -0.001 0.000 0.274 10 L C -0.007 176.724 176.870 -0.231 0.000 1.201 10 L CA 0.628 55.152 54.840 -0.526 0.000 0.869 10 L CB 0.997 42.730 42.059 -0.543 0.000 1.123 10 L HN 0.793 nan 8.230 nan 0.000 0.484 11 V N 2.330 122.093 119.914 -0.251 0.000 3.137 11 V HA 0.307 4.426 4.120 -0.001 0.000 0.236 11 V C 0.493 176.520 176.094 -0.112 0.000 1.260 11 V CA 0.700 62.933 62.300 -0.112 0.000 1.244 11 V CB 0.683 32.482 31.823 -0.040 0.000 1.016 11 V HN 0.797 nan 8.190 nan 0.000 0.477 12 S N -0.668 114.940 115.700 -0.154 0.000 2.548 12 S HA 0.699 5.168 4.470 -0.001 0.000 0.276 12 S C -0.970 173.547 174.600 -0.139 0.000 1.129 12 S CA -0.249 57.887 58.200 -0.107 0.000 0.931 12 S CB 1.930 65.094 63.200 -0.060 0.000 1.068 12 S HN 0.255 nan 8.310 nan 0.000 0.480 13 S N 2.275 117.921 115.700 -0.089 0.000 2.548 13 S HA 0.676 5.146 4.470 -0.001 0.000 0.286 13 S C -1.549 173.050 174.600 -0.002 0.000 1.098 13 S CA -0.513 57.642 58.200 -0.074 0.000 0.930 13 S CB 1.575 64.730 63.200 -0.077 0.000 1.070 13 S HN 0.773 nan 8.310 nan 0.000 0.480 14 E N 2.129 122.343 120.200 0.023 0.000 2.290 14 E HA 0.375 4.725 4.350 -0.001 0.000 0.274 14 E C -0.822 175.839 176.600 0.102 0.000 0.889 14 E CA -0.484 55.948 56.400 0.052 0.000 0.760 14 E CB 0.684 30.399 29.700 0.025 0.000 1.206 14 E HN 0.695 nan 8.360 nan 0.000 0.419 15 N N 2.359 121.126 118.700 0.110 0.000 2.708 15 N HA -0.247 4.492 4.740 -0.001 0.000 0.249 15 N C -0.008 175.631 175.510 0.216 0.000 1.097 15 N CA 0.877 54.004 53.050 0.128 0.000 0.710 15 N CB -1.219 37.329 38.487 0.101 0.000 1.032 15 N HN 0.501 nan 8.380 nan 0.000 0.551 16 F N 0.907 120.896 119.950 0.065 0.000 2.293 16 F HA 0.008 4.534 4.527 -0.001 0.000 0.297 16 F C 2.095 177.970 175.800 0.124 0.000 1.089 16 F CA 1.288 59.354 58.000 0.111 0.000 1.377 16 F CB -0.179 38.869 39.000 0.080 0.000 1.051 16 F HN 0.076 nan 8.300 nan 0.000 0.511 17 D N 0.291 120.712 120.400 0.036 0.000 2.133 17 D HA -0.221 4.418 4.640 -0.001 0.000 0.195 17 D C 1.821 178.067 176.300 -0.090 0.000 0.997 17 D CA 1.770 55.724 54.000 -0.077 0.000 0.840 17 D CB -0.011 40.784 40.800 -0.007 0.000 0.947 17 D HN 0.345 nan 8.370 nan 0.000 0.452 18 E N -1.382 118.816 120.200 -0.004 0.000 2.216 18 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 18 E C 1.586 178.204 176.600 0.031 0.000 0.988 18 E CA 0.405 56.812 56.400 0.011 0.000 0.834 18 E CB -0.380 29.347 29.700 0.045 0.000 0.772 18 E HN 0.449 nan 8.360 nan 0.000 0.479 19 Y N 0.936 121.199 120.300 -0.061 0.000 2.114 19 Y HA -0.234 4.316 4.550 -0.001 0.000 0.284 19 Y C 1.906 177.740 175.900 -0.109 0.000 1.143 19 Y CA 1.737 59.820 58.100 -0.030 0.000 1.135 19 Y CB -0.288 38.223 38.460 0.086 0.000 0.980 19 Y HN -0.037 nan 8.280 nan 0.000 0.499 20 M N 0.268 119.648 119.600 -0.366 0.000 2.073 20 M HA -0.294 4.185 4.480 -0.001 0.000 0.258 20 M C 2.340 178.474 176.300 -0.277 0.000 1.070 20 M CA 2.320 57.361 55.300 -0.431 0.000 1.103 20 M CB -0.486 31.822 32.600 -0.487 0.000 1.321 20 M HN 0.109 nan 8.290 nan 0.000 0.405 21 K N 0.273 120.557 120.400 -0.193 0.000 2.034 21 K HA -0.201 4.118 4.320 -0.001 0.000 0.214 21 K C 1.901 178.437 176.600 -0.106 0.000 1.051 21 K CA 1.874 58.089 56.287 -0.119 0.000 0.931 21 K CB -0.297 32.157 32.500 -0.076 0.000 0.715 21 K HN 0.365 nan 8.250 nan 0.000 0.446 22 A N 0.473 123.229 122.820 -0.108 0.000 2.131 22 A HA -0.115 4.204 4.320 -0.001 0.000 0.220 22 A C 1.874 179.403 177.584 -0.092 0.000 1.158 22 A CA 1.170 53.160 52.037 -0.078 0.000 0.665 22 A CB -0.395 18.582 19.000 -0.038 0.000 0.795 22 A HN 0.306 nan 8.150 nan 0.000 0.460 23 L N -2.193 118.923 121.223 -0.177 0.000 2.477 23 L HA 0.173 4.512 4.340 -0.001 0.000 0.220 23 L C 1.732 178.584 176.870 -0.031 0.000 1.106 23 L CA 0.761 55.530 54.840 -0.119 0.000 0.851 23 L CB -0.076 41.786 42.059 -0.330 0.000 0.994 23 L HN 0.597 nan 8.230 nan 0.000 0.462 24 G N 0.096 108.858 108.800 -0.063 0.000 2.159 24 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.227 24 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.227 24 G C 0.234 175.099 174.900 -0.059 0.000 0.986 24 G CA -0.004 45.075 45.100 -0.036 0.000 0.651 24 G HN 0.059 nan 8.290 nan 0.000 0.523 25 V N 0.903 120.757 119.914 -0.099 0.000 2.740 25 V HA 0.528 4.648 4.120 -0.001 0.000 0.303 25 V C 1.452 177.495 176.094 -0.084 0.000 1.054 25 V CA 0.440 62.680 62.300 -0.100 0.000 1.106 25 V CB 1.187 32.926 31.823 -0.140 0.000 0.957 25 V HN 0.782 nan 8.190 nan 0.000 0.486 26 G N 2.222 110.982 108.800 -0.068 0.000 2.425 26 G HA2 0.448 4.407 3.960 -0.001 0.000 0.302 26 G HA3 0.448 4.407 3.960 -0.001 0.000 0.302 26 G C 0.806 175.668 174.900 -0.064 0.000 1.159 26 G CA -0.730 44.335 45.100 -0.058 0.000 0.865 26 G HN 0.737 nan 8.290 nan 0.000 0.515 27 L N 1.049 122.237 121.223 -0.057 0.000 2.184 27 L HA -0.416 3.923 4.340 -0.001 0.000 0.236 27 L C 3.274 180.105 176.870 -0.064 0.000 1.120 27 L CA 2.324 57.131 54.840 -0.056 0.000 0.844 27 L CB -0.707 41.326 42.059 -0.044 0.000 0.932 27 L HN 0.701 nan 8.230 nan 0.000 0.450 28 A N -0.480 122.303 122.820 -0.062 0.000 1.859 28 A HA -0.318 4.001 4.320 -0.001 0.000 0.218 28 A C 2.192 179.719 177.584 -0.094 0.000 1.242 28 A CA 3.184 55.177 52.037 -0.073 0.000 0.661 28 A CB -1.355 17.608 19.000 -0.062 0.000 0.842 28 A HN 0.538 nan 8.150 nan 0.000 0.455 29 T N -0.332 114.173 114.554 -0.082 0.000 2.778 29 T HA -0.182 4.168 4.350 -0.001 0.000 0.269 29 T C 1.947 176.598 174.700 -0.082 0.000 1.050 29 T CA 1.772 63.824 62.100 -0.080 0.000 1.137 29 T CB -0.290 68.542 68.868 -0.060 0.000 0.860 29 T HN 0.533 nan 8.240 nan 0.000 0.468 30 R N 1.173 121.619 120.500 -0.090 0.000 2.073 30 R HA 0.002 4.342 4.340 -0.001 0.000 0.229 30 R C 2.622 178.881 176.300 -0.067 0.000 1.120 30 R CA 1.080 57.122 56.100 -0.097 0.000 0.967 30 R CB -0.148 30.088 30.300 -0.107 0.000 0.862 30 R HN 0.511 nan 8.270 nan 0.000 0.436 31 K N 0.830 121.184 120.400 -0.077 0.000 2.063 31 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 31 K C 2.033 178.576 176.600 -0.096 0.000 1.048 31 K CA 1.357 57.600 56.287 -0.072 0.000 0.928 31 K CB -0.379 32.073 32.500 -0.080 0.000 0.713 31 K HN 0.193 nan 8.250 nan 0.000 0.442 32 L N 1.206 122.323 121.223 -0.177 0.000 2.072 32 L HA -0.045 4.295 4.340 -0.001 0.000 0.205 32 L C 2.814 179.679 176.870 -0.008 0.000 1.079 32 L CA 1.228 55.876 54.840 -0.320 0.000 0.752 32 L CB -1.069 40.659 42.059 -0.552 0.000 0.906 32 L HN 0.405 nan 8.230 nan 0.000 0.436 33 G N 0.449 109.277 108.800 0.046 0.000 2.513 33 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.219 33 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.219 33 G C 1.388 176.476 174.900 0.313 0.000 1.160 33 G CA 1.128 46.348 45.100 0.200 0.000 0.767 33 G HN 0.355 nan 8.290 nan 0.000 0.571 34 N N 0.270 119.085 118.700 0.192 0.000 2.300 34 N HA 0.031 4.770 4.740 -0.001 0.000 0.179 34 N C 1.917 177.532 175.510 0.175 0.000 1.016 34 N CA 0.366 53.543 53.050 0.211 0.000 0.876 34 N CB -0.083 38.476 38.487 0.119 0.000 0.979 34 N HN 0.270 nan 8.380 nan 0.000 0.432 35 L N 0.835 122.155 121.223 0.162 0.000 2.660 35 L HA 0.185 4.525 4.340 -0.001 0.000 0.238 35 L C 0.486 177.510 176.870 0.257 0.000 1.161 35 L CA -0.328 54.622 54.840 0.183 0.000 0.937 35 L CB -0.166 41.991 42.059 0.164 0.000 1.122 35 L HN -0.003 nan 8.230 nan 0.000 0.435 36 A N 0.158 123.121 122.820 0.239 0.000 2.374 36 A HA 0.643 4.963 4.320 -0.001 0.000 0.317 36 A C -0.339 177.296 177.584 0.084 0.000 1.094 36 A CA -0.640 51.515 52.037 0.197 0.000 0.765 36 A CB 0.977 20.145 19.000 0.281 0.000 1.268 36 A HN 0.182 nan 8.150 nan 0.000 0.438 37 K N 2.958 123.381 120.400 0.039 0.000 2.606 37 K HA 0.317 4.636 4.320 -0.001 0.000 0.196 37 K C -2.718 173.895 176.600 0.022 0.000 1.048 37 K CA -1.427 54.857 56.287 -0.005 0.000 1.017 37 K CB 1.087 33.579 32.500 -0.014 0.000 1.413 37 K HN 0.554 nan 8.250 nan 0.000 0.568 38 P HA 0.128 nan 4.420 nan 0.000 0.272 38 P C -0.538 176.867 177.300 0.176 0.000 1.240 38 P CA -0.412 62.751 63.100 0.105 0.000 0.791 38 P CB 0.975 32.755 31.700 0.133 0.000 0.978 39 R N 0.488 121.077 120.500 0.148 0.000 2.494 39 R HA 0.549 4.889 4.340 -0.001 0.000 0.305 39 R C -1.086 175.302 176.300 0.146 0.000 0.959 39 R CA -0.916 55.285 56.100 0.168 0.000 0.864 39 R CB 1.695 32.054 30.300 0.100 0.000 1.159 39 R HN 0.277 nan 8.270 nan 0.000 0.446 40 V N 5.671 125.683 119.914 0.163 0.000 2.555 40 V HA 0.498 4.618 4.120 -0.001 0.000 0.302 40 V C -0.240 175.955 176.094 0.168 0.000 1.038 40 V CA -0.678 61.672 62.300 0.083 0.000 0.887 40 V CB 2.013 33.764 31.823 -0.121 0.000 0.991 40 V HN 0.631 nan 8.190 nan 0.000 0.434 41 I N 5.806 126.446 120.570 0.116 0.000 2.495 41 I HA 0.441 4.610 4.170 -0.001 0.000 0.277 41 I C -0.492 175.683 176.117 0.097 0.000 1.045 41 I CA -0.050 61.316 61.300 0.111 0.000 1.135 41 I CB 1.300 39.332 38.000 0.054 0.000 1.241 41 I HN 0.415 nan 8.210 nan 0.000 0.469 42 I N 5.478 126.146 120.570 0.163 0.000 2.395 42 I HA 0.434 4.604 4.170 -0.001 0.000 0.289 42 I C 0.219 176.382 176.117 0.077 0.000 1.023 42 I CA 0.063 61.438 61.300 0.125 0.000 1.350 42 I CB 1.061 39.191 38.000 0.217 0.000 1.409 42 I HN 0.588 nan 8.210 nan 0.000 0.507 43 S N 5.201 120.904 115.700 0.005 0.000 2.556 43 S HA 0.576 5.045 4.470 -0.001 0.000 0.271 43 S C -0.953 173.605 174.600 -0.071 0.000 1.135 43 S CA -1.080 57.108 58.200 -0.020 0.000 0.858 43 S CB 2.296 65.481 63.200 -0.027 0.000 1.114 43 S HN 0.638 nan 8.310 nan 0.000 0.468 44 K N 0.906 121.273 120.400 -0.055 0.000 2.376 44 K HA 0.493 4.812 4.320 -0.001 0.000 0.257 44 K C -1.590 174.970 176.600 -0.066 0.000 0.939 44 K CA -0.518 55.721 56.287 -0.079 0.000 0.809 44 K CB 1.389 33.860 32.500 -0.047 0.000 1.121 44 K HN 0.720 nan 8.250 nan 0.000 0.425 45 K N 3.226 123.575 120.400 -0.085 0.000 2.572 45 K HA 0.313 4.632 4.320 -0.001 0.000 0.244 45 K C 0.024 176.586 176.600 -0.063 0.000 0.965 45 K CA 0.198 56.446 56.287 -0.064 0.000 0.943 45 K CB 1.286 33.748 32.500 -0.062 0.000 1.154 45 K HN 0.935 nan 8.250 nan 0.000 0.447 46 G N 3.770 112.543 108.800 -0.045 0.000 2.595 46 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.297 46 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.297 46 G C 0.230 175.105 174.900 -0.041 0.000 1.181 46 G CA 0.698 45.776 45.100 -0.037 0.000 0.963 46 G HN 0.770 nan 8.290 nan 0.000 0.541 47 D N -0.068 120.304 120.400 -0.048 0.000 2.469 47 D HA 0.416 5.055 4.640 -0.001 0.000 0.213 47 D C 0.782 177.032 176.300 -0.084 0.000 1.135 47 D CA -0.256 53.716 54.000 -0.047 0.000 0.834 47 D CB 0.192 40.979 40.800 -0.022 0.000 1.009 47 D HN 0.670 nan 8.370 nan 0.000 0.507 48 I N 1.395 121.892 120.570 -0.121 0.000 2.336 48 I HA 0.337 4.507 4.170 -0.001 0.000 0.292 48 I C -0.102 175.836 176.117 -0.298 0.000 0.991 48 I CA -0.933 60.244 61.300 -0.204 0.000 1.227 48 I CB 1.654 39.554 38.000 -0.166 0.000 1.366 48 I HN -0.101 nan 8.210 nan 0.000 0.466 49 I N 5.089 125.333 120.570 -0.544 0.000 2.525 49 I HA 0.414 4.584 4.170 -0.001 0.000 0.301 49 I C -0.230 175.403 176.117 -0.807 0.000 0.992 49 I CA -0.393 60.506 61.300 -0.668 0.000 1.162 49 I CB 1.992 39.531 38.000 -0.767 0.000 1.332 49 I HN 0.508 nan 8.210 nan 0.000 0.458 50 T N 5.743 120.028 114.554 -0.449 0.000 2.824 50 T HA 0.617 4.967 4.350 -0.001 0.000 0.282 50 T C -0.310 174.310 174.700 -0.134 0.000 0.993 50 T CA -0.466 61.469 62.100 -0.276 0.000 0.967 50 T CB 1.642 70.417 68.868 -0.155 0.000 0.960 50 T HN 0.267 nan 8.240 nan 0.000 0.441 51 I N 2.830 123.387 120.570 -0.022 0.000 2.418 51 I HA 0.498 4.667 4.170 -0.001 0.000 0.287 51 I C -0.016 176.127 176.117 0.043 0.000 1.008 51 I CA -0.795 60.537 61.300 0.054 0.000 1.104 51 I CB 1.905 39.991 38.000 0.142 0.000 1.264 51 I HN 0.425 nan 8.210 nan 0.000 0.438 52 R N 4.481 125.001 120.500 0.034 0.000 2.435 52 R HA 0.472 4.811 4.340 -0.001 0.000 0.308 52 R C -1.215 175.111 176.300 0.042 0.000 0.975 52 R CA -0.279 55.841 56.100 0.034 0.000 0.867 52 R CB 1.446 31.760 30.300 0.023 0.000 1.171 52 R HN 0.565 nan 8.270 nan 0.000 0.470 53 T N 4.219 118.802 114.554 0.047 0.000 2.743 53 T HA 0.277 4.627 4.350 -0.001 0.000 0.292 53 T C -0.720 174.016 174.700 0.059 0.000 0.972 53 T CA -0.592 61.543 62.100 0.059 0.000 0.967 53 T CB 1.023 69.931 68.868 0.066 0.000 0.926 53 T HN 0.522 nan 8.240 nan 0.000 0.459 54 E N 2.152 122.387 120.200 0.057 0.000 2.183 54 E HA 0.665 5.014 4.350 -0.001 0.000 0.271 54 E C -0.586 176.032 176.600 0.029 0.000 0.919 54 E CA -0.900 55.522 56.400 0.038 0.000 0.781 54 E CB 1.847 31.562 29.700 0.025 0.000 1.140 54 E HN 0.703 nan 8.360 nan 0.000 0.402 55 S N 0.958 116.657 115.700 -0.001 0.000 2.565 55 S HA 0.275 4.745 4.470 -0.001 0.000 0.274 55 S C -2.622 171.894 174.600 -0.140 0.000 1.144 55 S CA -1.184 56.976 58.200 -0.067 0.000 0.849 55 S CB 1.636 64.834 63.200 -0.003 0.000 1.103 55 S HN 0.126 nan 8.310 nan 0.000 0.455 56 P HA -0.064 nan 4.420 nan 0.000 0.216 56 P C 0.926 178.103 177.300 -0.205 0.000 1.153 56 P CA 1.367 64.247 63.100 -0.366 0.000 0.858 56 P CB -0.151 31.151 31.700 -0.663 0.000 0.789 57 F N -0.792 119.180 119.950 0.036 0.000 2.206 57 F HA 0.107 4.633 4.527 -0.001 0.000 0.298 57 F C 1.279 177.101 175.800 0.036 0.000 1.090 57 F CA 0.906 58.928 58.000 0.036 0.000 1.323 57 F CB -0.692 38.334 39.000 0.043 0.000 1.028 57 F HN -0.127 nan 8.300 nan 0.000 0.492 58 K N -0.786 119.725 120.400 0.185 0.000 2.610 58 K HA 0.260 4.579 4.320 -0.001 0.000 0.278 58 K C -1.455 175.197 176.600 0.086 0.000 0.964 58 K CA -0.658 55.705 56.287 0.126 0.000 0.859 58 K CB 1.448 34.029 32.500 0.136 0.000 1.434 58 K HN -0.149 nan 8.250 nan 0.000 0.410 59 N N 0.513 119.253 118.700 0.067 0.000 2.292 59 N HA 0.508 5.247 4.740 -0.001 0.000 0.303 59 N C -1.511 174.032 175.510 0.055 0.000 1.140 59 N CA -0.553 52.529 53.050 0.053 0.000 0.788 59 N CB 2.341 40.850 38.487 0.037 0.000 1.361 59 N HN 0.424 nan 8.380 nan 0.000 0.489 60 T N 0.702 115.287 114.554 0.053 0.000 3.105 60 T HA 0.248 4.597 4.350 -0.001 0.000 0.321 60 T C -1.260 173.471 174.700 0.052 0.000 1.135 60 T CA -0.517 61.617 62.100 0.056 0.000 1.053 60 T CB 2.190 71.098 68.868 0.067 0.000 1.133 60 T HN 0.454 nan 8.240 nan 0.000 0.463 61 E N 2.299 122.530 120.200 0.050 0.000 2.288 61 E HA 0.767 5.116 4.350 -0.001 0.000 0.268 61 E C -1.200 175.434 176.600 0.056 0.000 0.885 61 E CA -0.943 55.481 56.400 0.040 0.000 0.767 61 E CB 1.589 31.299 29.700 0.017 0.000 1.220 61 E HN 0.658 nan 8.360 nan 0.000 0.427 62 I N -0.867 119.734 120.570 0.051 0.000 2.644 62 I HA 0.531 4.701 4.170 -0.001 0.000 0.291 62 I C -1.043 175.032 176.117 -0.069 0.000 1.180 62 I CA -0.687 60.651 61.300 0.063 0.000 1.040 62 I CB 2.404 40.541 38.000 0.229 0.000 1.255 62 I HN 0.157 nan 8.210 nan 0.000 0.422 63 S N 5.497 121.071 115.700 -0.209 0.000 2.659 63 S HA 0.828 5.297 4.470 -0.001 0.000 0.312 63 S C -0.797 173.522 174.600 -0.467 0.000 1.114 63 S CA -0.557 57.414 58.200 -0.382 0.000 1.063 63 S CB 0.877 63.929 63.200 -0.247 0.000 0.996 63 S HN 0.596 nan 8.310 nan 0.000 0.478 64 F N 0.292 119.980 119.950 -0.435 0.000 2.675 64 F HA 0.781 5.308 4.527 -0.001 0.000 0.324 64 F C -0.913 174.783 175.800 -0.173 0.000 1.106 64 F CA -1.462 56.284 58.000 -0.423 0.000 0.970 64 F CB 1.133 39.781 39.000 -0.588 0.000 1.385 64 F HN 0.114 nan 8.300 nan 0.000 0.489 65 K N 1.966 122.433 120.400 0.112 0.000 2.413 65 K HA 0.515 4.834 4.320 -0.001 0.000 0.257 65 K C -1.070 175.660 176.600 0.217 0.000 0.946 65 K CA -0.656 55.684 56.287 0.089 0.000 0.823 65 K CB 2.208 34.736 32.500 0.047 0.000 1.109 65 K HN 0.566 nan 8.250 nan 0.000 0.427 66 L N 2.069 123.418 121.223 0.211 0.000 2.543 66 L HA -0.109 4.231 4.340 -0.001 0.000 0.285 66 L C 1.486 178.432 176.870 0.126 0.000 1.236 66 L CA 1.279 56.232 54.840 0.188 0.000 0.871 66 L CB -0.084 42.059 42.059 0.139 0.000 1.121 66 L HN 1.137 nan 8.230 nan 0.000 0.501 67 G N 1.911 110.774 108.800 0.106 0.000 2.579 67 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.222 67 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.222 67 G C 0.377 175.329 174.900 0.086 0.000 1.201 67 G CA 0.074 45.220 45.100 0.076 0.000 0.710 67 G HN 0.582 nan 8.290 nan 0.000 0.516 68 Q N 1.366 121.234 119.800 0.114 0.000 2.432 68 Q HA 0.491 4.831 4.340 -0.001 0.000 0.264 68 Q C 0.338 176.436 176.000 0.163 0.000 1.035 68 Q CA 0.337 56.213 55.803 0.121 0.000 0.908 68 Q CB 0.557 29.370 28.738 0.126 0.000 1.280 68 Q HN 0.587 nan 8.270 nan 0.000 0.455 69 E N 1.288 121.566 120.200 0.130 0.000 2.277 69 E HA 0.451 4.801 4.350 -0.001 0.000 0.274 69 E C -1.309 175.418 176.600 0.212 0.000 1.022 69 E CA -0.529 55.934 56.400 0.105 0.000 0.853 69 E CB 0.639 30.358 29.700 0.030 0.000 1.086 69 E HN 0.407 nan 8.360 nan 0.000 0.397 70 F N -0.247 119.716 119.950 0.020 0.000 2.662 70 F HA 0.523 5.050 4.527 -0.001 0.000 0.312 70 F C -1.229 174.583 175.800 0.020 0.000 1.113 70 F CA -1.053 56.967 58.000 0.033 0.000 0.951 70 F CB 1.227 40.266 39.000 0.064 0.000 1.344 70 F HN 0.275 nan 8.300 nan 0.000 0.462 71 E N 1.675 121.990 120.200 0.192 0.000 2.113 71 E HA 0.240 4.589 4.350 -0.001 0.000 0.273 71 E C -1.216 175.490 176.600 0.177 0.000 0.924 71 E CA -0.681 55.754 56.400 0.057 0.000 0.764 71 E CB 1.809 31.551 29.700 0.069 0.000 1.104 71 E HN 0.649 nan 8.360 nan 0.000 0.406 72 E N 2.953 123.167 120.200 0.023 0.000 2.199 72 E HA 0.290 4.639 4.350 -0.001 0.000 0.269 72 E C -1.109 175.504 176.600 0.022 0.000 0.899 72 E CA -0.649 55.830 56.400 0.132 0.000 0.772 72 E CB 1.500 31.299 29.700 0.164 0.000 1.155 72 E HN 0.228 nan 8.360 nan 0.000 0.408 73 T N 3.687 118.267 114.554 0.044 0.000 2.749 73 T HA 0.232 4.581 4.350 -0.001 0.000 0.287 73 T C 0.191 174.885 174.700 -0.009 0.000 0.970 73 T CA -0.519 61.579 62.100 -0.003 0.000 0.980 73 T CB 1.057 69.931 68.868 0.011 0.000 0.924 73 T HN 0.630 nan 8.240 nan 0.000 0.456 74 T N 0.727 115.243 114.554 -0.063 0.000 2.698 74 T HA 0.429 4.778 4.350 -0.001 0.000 0.295 74 T C 1.749 176.437 174.700 -0.020 0.000 1.007 74 T CA -0.333 61.734 62.100 -0.056 0.000 0.980 74 T CB 0.466 69.248 68.868 -0.143 0.000 1.036 74 T HN 0.495 nan 8.240 nan 0.000 0.526 75 A N 0.417 123.241 122.820 0.007 0.000 2.167 75 A HA 0.067 4.387 4.320 -0.001 0.000 0.214 75 A C 1.572 179.163 177.584 0.010 0.000 1.151 75 A CA 0.948 53.005 52.037 0.035 0.000 0.735 75 A CB -0.614 18.434 19.000 0.081 0.000 0.802 75 A HN 0.916 nan 8.150 nan 0.000 0.467 76 D N -2.113 118.268 120.400 -0.033 0.000 2.463 76 D HA 0.067 4.706 4.640 -0.001 0.000 0.224 76 D C 0.312 176.567 176.300 -0.075 0.000 1.174 76 D CA -0.128 53.837 54.000 -0.059 0.000 0.829 76 D CB -0.719 40.026 40.800 -0.091 0.000 0.993 76 D HN 0.186 nan 8.370 nan 0.000 0.497 77 N N 0.495 119.159 118.700 -0.060 0.000 2.828 77 N HA -0.208 4.532 4.740 -0.001 0.000 0.248 77 N C -0.762 174.696 175.510 -0.086 0.000 1.044 77 N CA 0.539 53.556 53.050 -0.054 0.000 0.851 77 N CB -1.012 37.455 38.487 -0.034 0.000 1.136 77 N HN 0.348 nan 8.380 nan 0.000 0.572 78 R N 0.546 120.953 120.500 -0.154 0.000 2.539 78 R HA 0.278 4.617 4.340 -0.001 0.000 0.275 78 R C -0.125 176.071 176.300 -0.174 0.000 1.077 78 R CA 0.003 55.960 56.100 -0.238 0.000 1.097 78 R CB 0.627 30.616 30.300 -0.518 0.000 1.018 78 R HN 0.142 nan 8.270 nan 0.000 0.483 79 K N 1.693 122.019 120.400 -0.125 0.000 2.414 79 K HA 0.218 4.538 4.320 -0.001 0.000 0.251 79 K C -0.803 175.777 176.600 -0.035 0.000 1.037 79 K CA -0.211 56.042 56.287 -0.056 0.000 0.980 79 K CB 1.906 34.402 32.500 -0.008 0.000 1.280 79 K HN 0.423 nan 8.250 nan 0.000 0.451 80 T N 1.908 116.418 114.554 -0.074 0.000 2.925 80 T HA 0.304 4.653 4.350 -0.001 0.000 0.285 80 T C -0.346 174.297 174.700 -0.096 0.000 1.021 80 T CA -0.757 61.304 62.100 -0.065 0.000 1.042 80 T CB 0.967 69.736 68.868 -0.164 0.000 1.037 80 T HN 0.227 nan 8.240 nan 0.000 0.481 81 K N 2.751 123.100 120.400 -0.084 0.000 2.419 81 K HA 0.423 4.743 4.320 -0.001 0.000 0.244 81 K C -0.553 175.907 176.600 -0.233 0.000 1.045 81 K CA -0.307 55.900 56.287 -0.134 0.000 1.004 81 K CB 1.032 33.502 32.500 -0.050 0.000 1.376 81 K HN 0.458 nan 8.250 nan 0.000 0.460 82 S N 0.792 116.186 115.700 -0.508 0.000 2.654 82 S HA 0.512 4.981 4.470 -0.001 0.000 0.283 82 S C 0.005 174.262 174.600 -0.571 0.000 1.180 82 S CA -0.519 57.297 58.200 -0.640 0.000 1.021 82 S CB 1.680 64.284 63.200 -0.995 0.000 1.018 82 S HN 0.362 nan 8.310 nan 0.000 0.532 83 T N 1.430 115.790 114.554 -0.323 0.000 2.916 83 T HA 0.565 4.915 4.350 -0.001 0.000 0.298 83 T C -1.128 173.499 174.700 -0.121 0.000 1.031 83 T CA -0.559 61.465 62.100 -0.128 0.000 0.993 83 T CB 1.413 70.241 68.868 -0.067 0.000 1.045 83 T HN 0.363 nan 8.240 nan 0.000 0.454 84 V N 2.664 122.540 119.914 -0.063 0.000 2.531 84 V HA 0.678 4.798 4.120 -0.001 0.000 0.301 84 V C -0.116 175.963 176.094 -0.025 0.000 1.034 84 V CA -0.668 61.554 62.300 -0.129 0.000 0.865 84 V CB 1.912 33.497 31.823 -0.396 0.000 0.995 84 V HN 1.006 nan 8.190 nan 0.000 0.424 85 T N 5.113 119.644 114.554 -0.038 0.000 2.908 85 T HA 0.688 5.038 4.350 -0.001 0.000 0.290 85 T C -1.118 173.578 174.700 -0.006 0.000 1.034 85 T CA -0.463 61.635 62.100 -0.004 0.000 1.010 85 T CB 1.962 70.826 68.868 -0.007 0.000 1.068 85 T HN 0.386 nan 8.240 nan 0.000 0.481 86 L N 2.746 123.984 121.223 0.024 0.000 2.318 86 L HA 0.768 5.107 4.340 -0.001 0.000 0.277 86 L C -0.760 176.137 176.870 0.046 0.000 1.008 86 L CA -0.385 54.482 54.840 0.045 0.000 0.846 86 L CB 0.545 42.648 42.059 0.074 0.000 1.220 86 L HN 0.811 nan 8.230 nan 0.000 0.423 87 A N 4.678 127.525 122.820 0.045 0.000 2.375 87 A HA 0.682 5.001 4.320 -0.001 0.000 0.291 87 A C 0.015 177.628 177.584 0.048 0.000 1.160 87 A CA -0.671 51.389 52.037 0.039 0.000 0.747 87 A CB 0.363 19.376 19.000 0.023 0.000 1.170 87 A HN 0.716 nan 8.150 nan 0.000 0.458 88 R N 1.679 122.208 120.500 0.047 0.000 3.022 88 R HA -0.231 4.109 4.340 -0.001 0.000 0.248 88 R C 1.255 177.591 176.300 0.060 0.000 0.874 88 R CA 1.153 57.281 56.100 0.045 0.000 0.626 88 R CB -1.698 28.621 30.300 0.032 0.000 1.255 88 R HN 2.408 nan 8.270 nan 0.000 0.496 89 G N -0.785 108.064 108.800 0.082 0.000 2.220 89 G HA2 -0.417 3.543 3.960 -0.001 0.000 0.269 89 G HA3 -0.417 3.543 3.960 -0.001 0.000 0.269 89 G C 0.094 175.118 174.900 0.208 0.000 0.977 89 G CA 0.641 45.806 45.100 0.109 0.000 0.634 89 G HN 1.087 nan 8.290 nan 0.000 0.539 90 S N -0.478 115.327 115.700 0.176 0.000 2.537 90 S HA 0.760 5.229 4.470 -0.001 0.000 0.301 90 S C -0.110 174.538 174.600 0.079 0.000 1.092 90 S CA -0.974 57.346 58.200 0.199 0.000 1.048 90 S CB 2.178 65.436 63.200 0.098 0.000 1.053 90 S HN 0.561 nan 8.310 nan 0.000 0.501 91 L N 3.139 124.310 121.223 -0.086 0.000 2.328 91 L HA 0.310 4.649 4.340 -0.001 0.000 0.280 91 L C -0.417 176.348 176.870 -0.176 0.000 1.111 91 L CA -0.410 54.279 54.840 -0.253 0.000 0.909 91 L CB -0.458 41.186 42.059 -0.691 0.000 1.277 91 L HN 0.755 nan 8.230 nan 0.000 0.433 92 N N 3.117 121.757 118.700 -0.100 0.000 2.499 92 N HA 0.286 5.026 4.740 -0.001 0.000 0.281 92 N C -0.580 174.863 175.510 -0.111 0.000 1.098 92 N CA -0.404 52.594 53.050 -0.087 0.000 0.979 92 N CB 1.218 39.677 38.487 -0.047 0.000 1.121 92 N HN 0.480 nan 8.380 nan 0.000 0.466 93 Q N 1.670 121.402 119.800 -0.113 0.000 2.353 93 Q HA 0.575 4.915 4.340 -0.001 0.000 0.268 93 Q C -1.795 174.154 176.000 -0.084 0.000 1.045 93 Q CA -0.803 54.921 55.803 -0.133 0.000 0.811 93 Q CB 1.517 30.157 28.738 -0.165 0.000 1.305 93 Q HN 0.361 nan 8.270 nan 0.000 0.447 94 V N 3.783 123.642 119.914 -0.092 0.000 2.487 94 V HA 0.368 4.487 4.120 -0.001 0.000 0.298 94 V C -0.917 175.137 176.094 -0.067 0.000 1.028 94 V CA -0.650 61.621 62.300 -0.048 0.000 0.860 94 V CB 1.818 33.619 31.823 -0.038 0.000 0.991 94 V HN 0.810 nan 8.190 nan 0.000 0.427 95 Q N 4.122 123.933 119.800 0.017 0.000 2.333 95 Q HA 0.563 4.902 4.340 -0.001 0.000 0.268 95 Q C -1.086 175.059 176.000 0.243 0.000 1.007 95 Q CA -0.602 55.227 55.803 0.043 0.000 0.810 95 Q CB 2.605 31.342 28.738 -0.002 0.000 1.264 95 Q HN 0.611 nan 8.270 nan 0.000 0.452 96 K N 2.591 123.109 120.400 0.197 0.000 2.324 96 K HA 0.637 4.957 4.320 -0.001 0.000 0.253 96 K C -1.334 175.488 176.600 0.370 0.000 0.932 96 K CA -0.705 55.726 56.287 0.240 0.000 0.799 96 K CB 1.668 34.207 32.500 0.064 0.000 1.154 96 K HN 0.592 nan 8.250 nan 0.000 0.425 97 W N 2.709 123.979 121.300 -0.050 0.000 3.425 97 W HA 0.380 5.039 4.660 -0.000 0.000 0.318 97 W C -0.414 176.083 176.519 -0.036 0.000 1.201 97 W CA -0.703 56.617 57.345 -0.043 0.000 1.212 97 W CB 0.551 29.985 29.460 -0.043 0.000 1.355 97 W HN 0.562 nan 8.180 nan 0.000 0.515 98 N N 1.377 120.064 118.700 -0.021 0.000 1.424 98 N HA -0.265 4.475 4.740 -0.001 0.000 0.147 98 N C 0.904 176.301 175.510 -0.187 0.000 0.709 98 N CA 2.623 55.596 53.050 -0.129 0.000 1.052 98 N CB -1.605 36.777 38.487 -0.175 0.000 1.281 98 N HN 1.114 nan 8.380 nan 0.000 0.478 99 G N 0.304 108.935 108.800 -0.280 0.000 3.377 99 G HA2 0.309 4.268 3.960 -0.001 0.000 0.257 99 G HA3 0.309 4.268 3.960 -0.001 0.000 0.257 99 G C 0.060 174.757 174.900 -0.338 0.000 1.038 99 G CA -0.024 44.936 45.100 -0.233 0.000 0.809 99 G HN 0.467 nan 8.290 nan 0.000 0.526 100 N N 0.834 119.166 118.700 -0.614 0.000 2.493 100 N HA 0.520 5.259 4.740 -0.001 0.000 0.275 100 N C -0.434 174.655 175.510 -0.702 0.000 1.186 100 N CA -0.421 52.095 53.050 -0.889 0.000 0.978 100 N CB 0.957 38.428 38.487 -1.692 0.000 1.184 100 N HN 0.373 nan 8.380 nan 0.000 0.487 101 E N -0.103 119.836 120.200 -0.435 0.000 2.451 101 E HA 0.241 4.591 4.350 -0.001 0.000 0.295 101 E C -1.848 174.849 176.600 0.162 0.000 0.966 101 E CA -0.744 55.660 56.400 0.007 0.000 0.808 101 E CB 1.591 31.288 29.700 -0.005 0.000 1.242 101 E HN 0.394 nan 8.360 nan 0.000 0.412 102 T N 1.532 116.293 114.554 0.345 0.000 2.924 102 T HA 0.667 5.017 4.350 -0.001 0.000 0.291 102 T C -1.096 173.711 174.700 0.178 0.000 1.045 102 T CA -0.167 62.113 62.100 0.301 0.000 1.015 102 T CB 1.860 70.983 68.868 0.425 0.000 1.103 102 T HN 0.496 nan 8.240 nan 0.000 0.496 103 T N 3.115 117.751 114.554 0.137 0.000 2.893 103 T HA 0.643 4.992 4.350 -0.001 0.000 0.293 103 T C -0.818 173.886 174.700 0.008 0.000 1.027 103 T CA -0.492 61.638 62.100 0.051 0.000 0.988 103 T CB 0.916 69.800 68.868 0.026 0.000 1.043 103 T HN 0.510 nan 8.240 nan 0.000 0.461 104 I N 2.661 123.212 120.570 -0.031 0.000 2.410 104 I HA 0.409 4.578 4.170 -0.001 0.000 0.286 104 I C -0.163 175.900 176.117 -0.090 0.000 1.009 104 I CA -0.746 60.510 61.300 -0.074 0.000 1.111 104 I CB 1.517 39.473 38.000 -0.074 0.000 1.262 104 I HN 0.254 nan 8.210 nan 0.000 0.443 105 K N 6.786 127.135 120.400 -0.085 0.000 2.244 105 K HA 0.633 4.952 4.320 -0.001 0.000 0.260 105 K C -0.806 175.743 176.600 -0.086 0.000 0.951 105 K CA -0.893 55.347 56.287 -0.078 0.000 0.826 105 K CB 2.391 34.865 32.500 -0.043 0.000 1.108 105 K HN 0.511 nan 8.250 nan 0.000 0.433 106 R N 3.063 123.498 120.500 -0.108 0.000 2.371 106 R HA 0.212 4.551 4.340 -0.001 0.000 0.312 106 R C -0.440 175.940 176.300 0.134 0.000 0.980 106 R CA -0.755 55.300 56.100 -0.076 0.000 0.867 106 R CB 1.333 31.488 30.300 -0.242 0.000 1.163 106 R HN 0.536 nan 8.270 nan 0.000 0.492 107 K N 3.064 123.542 120.400 0.130 0.000 2.281 107 K HA 0.474 4.794 4.320 -0.001 0.000 0.242 107 K C -0.791 175.850 176.600 0.068 0.000 0.971 107 K CA -0.831 55.549 56.287 0.154 0.000 0.834 107 K CB 1.929 34.473 32.500 0.074 0.000 1.181 107 K HN 0.277 nan 8.250 nan 0.000 0.435 108 L N 1.665 122.879 121.223 -0.015 0.000 2.295 108 L HA 0.430 4.770 4.340 -0.001 0.000 0.285 108 L C -1.147 175.711 176.870 -0.020 0.000 1.035 108 L CA -1.002 53.792 54.840 -0.076 0.000 0.806 108 L CB 1.850 43.789 42.059 -0.200 0.000 1.214 108 L HN 0.413 nan 8.230 nan 0.000 0.426 109 V N 2.081 121.999 119.914 0.006 0.000 2.567 109 V HA 0.240 4.359 4.120 -0.001 0.000 0.298 109 V C -0.692 175.425 176.094 0.039 0.000 1.047 109 V CA -0.899 61.413 62.300 0.019 0.000 0.880 109 V CB 1.533 33.367 31.823 0.017 0.000 1.009 109 V HN 0.808 nan 8.190 nan 0.000 0.429 110 D N 3.813 124.233 120.400 0.032 0.000 2.686 110 D HA -0.191 4.449 4.640 -0.001 0.000 0.235 110 D C 1.323 177.659 176.300 0.059 0.000 1.160 110 D CA 1.695 55.717 54.000 0.036 0.000 0.645 110 D CB -0.793 40.026 40.800 0.031 0.000 1.039 110 D HN 1.620 nan 8.370 nan 0.000 0.423 111 G N -0.172 108.672 108.800 0.074 0.000 2.225 111 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.267 111 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.267 111 G C 0.202 175.236 174.900 0.223 0.000 1.024 111 G CA 1.059 46.230 45.100 0.119 0.000 0.784 111 G HN 0.513 nan 8.290 nan 0.000 0.507 112 K N -1.075 119.451 120.400 0.210 0.000 2.385 112 K HA 0.698 5.017 4.320 -0.001 0.000 0.248 112 K C -0.132 176.541 176.600 0.121 0.000 0.955 112 K CA -0.949 55.486 56.287 0.247 0.000 0.816 112 K CB 1.866 34.452 32.500 0.144 0.000 1.250 112 K HN 0.171 nan 8.250 nan 0.000 0.434 113 M N 2.893 122.504 119.600 0.018 0.000 2.129 113 M HA 0.303 4.782 4.480 -0.001 0.000 0.348 113 M C -1.453 174.825 176.300 -0.037 0.000 1.116 113 M CA -0.717 54.434 55.300 -0.249 0.000 1.022 113 M CB 1.087 33.176 32.600 -0.850 0.000 1.599 113 M HN 0.263 nan 8.290 nan 0.000 0.449 114 V N 6.482 126.379 119.914 -0.029 0.000 2.311 114 V HA 0.330 4.449 4.120 -0.001 0.000 0.275 114 V C -0.565 175.522 176.094 -0.012 0.000 1.022 114 V CA -0.638 61.664 62.300 0.004 0.000 0.830 114 V CB 1.269 33.096 31.823 0.006 0.000 1.012 114 V HN 0.657 nan 8.190 nan 0.000 0.452 115 V N 5.036 124.952 119.914 0.003 0.000 2.350 115 V HA 0.385 4.505 4.120 -0.001 0.000 0.276 115 V C 0.164 176.226 176.094 -0.052 0.000 1.028 115 V CA -0.456 61.824 62.300 -0.033 0.000 0.860 115 V CB 1.499 33.319 31.823 -0.004 0.000 0.990 115 V HN 0.904 nan 8.190 nan 0.000 0.453 116 E N 3.921 124.080 120.200 -0.069 0.000 2.145 116 E HA 0.430 4.780 4.350 -0.001 0.000 0.270 116 E C -1.445 175.080 176.600 -0.125 0.000 0.906 116 E CA -0.494 55.859 56.400 -0.078 0.000 0.761 116 E CB 1.293 30.965 29.700 -0.046 0.000 1.116 116 E HN 0.727 nan 8.360 nan 0.000 0.408 117 C N 5.052 124.232 119.300 -0.200 0.000 2.271 117 C HA 0.448 4.907 4.460 -0.001 0.000 0.323 117 C C -0.203 174.629 174.990 -0.262 0.000 1.245 117 C CA -0.722 58.068 59.018 -0.380 0.000 1.548 117 C CB 0.010 27.254 27.740 -0.827 0.000 2.214 117 C HN 0.684 nan 8.230 nan 0.000 0.477 118 K N 3.203 123.560 120.400 -0.071 0.000 2.292 118 K HA 0.749 5.069 4.320 -0.001 0.000 0.257 118 K C -0.811 175.937 176.600 0.245 0.000 0.940 118 K CA -0.421 55.916 56.287 0.083 0.000 0.811 118 K CB 1.004 33.534 32.500 0.050 0.000 1.120 118 K HN 0.582 nan 8.250 nan 0.000 0.428 119 M N 5.509 125.288 119.600 0.298 0.000 2.060 119 M HA 0.231 4.710 4.480 -0.001 0.000 0.231 119 M C -1.622 174.766 176.300 0.147 0.000 0.936 119 M CA -0.217 55.251 55.300 0.280 0.000 0.981 119 M CB 0.815 33.625 32.600 0.349 0.000 2.216 119 M HN 0.627 nan 8.290 nan 0.000 0.399 120 K N 3.640 124.095 120.400 0.092 0.000 5.423 120 K HA -0.256 4.063 4.320 -0.001 0.000 0.410 120 K C -0.219 176.409 176.600 0.046 0.000 0.929 120 K CA 1.747 58.060 56.287 0.044 0.000 1.129 120 K CB -1.041 31.465 32.500 0.010 0.000 1.934 120 K HN 1.070 nan 8.250 nan 0.000 0.348 121 D N 0.162 120.590 120.400 0.046 0.000 2.981 121 D HA -0.155 4.484 4.640 -0.001 0.000 0.203 121 D C -1.132 175.202 176.300 0.056 0.000 1.049 121 D CA 1.474 55.498 54.000 0.040 0.000 1.003 121 D CB -0.596 40.219 40.800 0.025 0.000 1.085 121 D HN 0.376 nan 8.370 nan 0.000 0.432 122 V N -0.289 119.676 119.914 0.086 0.000 2.851 122 V HA 0.684 4.803 4.120 -0.001 0.000 0.307 122 V C -0.043 176.124 176.094 0.121 0.000 1.129 122 V CA -0.882 61.482 62.300 0.107 0.000 0.932 122 V CB 2.308 34.211 31.823 0.134 0.000 1.024 122 V HN 0.009 nan 8.190 nan 0.000 0.426 123 V N 2.697 122.662 119.914 0.085 0.000 2.656 123 V HA 0.613 4.733 4.120 -0.001 0.000 0.307 123 V C -0.475 175.644 176.094 0.042 0.000 1.051 123 V CA -0.509 61.818 62.300 0.045 0.000 0.893 123 V CB 1.901 33.739 31.823 0.025 0.000 0.999 123 V HN 1.085 nan 8.190 nan 0.000 0.426 124 C N 3.831 123.124 119.300 -0.012 0.000 2.498 124 C HA 0.850 5.309 4.460 -0.001 0.000 0.316 124 C C 0.087 175.049 174.990 -0.045 0.000 1.209 124 C CA 0.013 59.034 59.018 0.005 0.000 1.518 124 C CB 1.050 28.819 27.740 0.049 0.000 2.147 124 C HN 0.964 nan 8.230 nan 0.000 0.483 125 T N 5.925 120.467 114.554 -0.021 0.000 2.864 125 T HA 0.515 4.864 4.350 -0.001 0.000 0.299 125 T C -0.719 173.948 174.700 -0.054 0.000 1.011 125 T CA -0.466 61.612 62.100 -0.037 0.000 0.975 125 T CB 0.501 69.359 68.868 -0.018 0.000 0.962 125 T HN 0.779 nan 8.240 nan 0.000 0.448 126 R N 2.905 123.358 120.500 -0.079 0.000 2.437 126 R HA 0.658 4.998 4.340 -0.001 0.000 0.310 126 R C -0.756 175.496 176.300 -0.080 0.000 0.955 126 R CA -0.754 55.261 56.100 -0.141 0.000 0.851 126 R CB 1.741 31.901 30.300 -0.234 0.000 1.161 126 R HN 0.518 nan 8.270 nan 0.000 0.446 127 I N 3.016 123.506 120.570 -0.133 0.000 2.392 127 I HA 0.367 4.536 4.170 -0.001 0.000 0.295 127 I C -0.716 175.330 176.117 -0.118 0.000 0.985 127 I CA -0.819 60.458 61.300 -0.039 0.000 1.221 127 I CB 0.899 38.888 38.000 -0.018 0.000 1.366 127 I HN 0.435 nan 8.210 nan 0.000 0.467 128 Y N 3.276 123.583 120.300 0.013 0.000 2.570 128 Y HA 0.507 5.056 4.550 -0.001 0.000 0.345 128 Y C -0.117 175.942 175.900 0.265 0.000 1.014 128 Y CA -0.834 57.334 58.100 0.114 0.000 1.063 128 Y CB 1.684 40.207 38.460 0.104 0.000 1.272 128 Y HN 0.453 nan 8.280 nan 0.000 0.477 129 E N 0.874 121.361 120.200 0.479 0.000 2.244 129 E HA 0.358 4.707 4.350 -0.001 0.000 0.266 129 E C -1.286 175.514 176.600 0.334 0.000 0.914 129 E CA -1.279 55.344 56.400 0.371 0.000 0.794 129 E CB 2.084 31.885 29.700 0.167 0.000 1.210 129 E HN 0.374 nan 8.360 nan 0.000 0.414 130 K N 1.710 122.099 120.400 -0.018 0.000 2.249 130 K HA 0.309 4.628 4.320 -0.001 0.000 0.280 130 K C -0.774 175.663 176.600 -0.271 0.000 1.033 130 K CA -0.196 55.780 56.287 -0.519 0.000 0.946 130 K CB 0.510 32.516 32.500 -0.823 0.000 1.005 130 K HN 0.413 nan 8.250 nan 0.000 0.469 131 V N 0.000 119.736 119.914 -0.297 0.000 2.409 131 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 131 V CA 0.000 62.202 62.300 -0.164 0.000 1.235 131 V CB 0.000 31.732 31.823 -0.152 0.000 1.184 131 V HN 0.000 nan 8.190 nan 0.000 0.556