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 3jsq_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEITADDRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVECVMK GVTSTRVYER A 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.120 174.990 0.217 0.000 1.270 1 C CA 0.000 59.130 59.018 0.187 0.000 1.963 1 C CB 0.000 27.816 27.740 0.127 0.000 2.134 2 D N 1.400 121.879 120.400 0.132 0.000 2.355 2 D HA 0.150 4.786 4.640 -0.006 0.000 0.218 2 D C 2.053 178.410 176.300 0.096 0.000 1.004 2 D CA 1.079 55.144 54.000 0.108 0.000 0.880 2 D CB 0.179 41.014 40.800 0.059 0.000 0.911 2 D HN 0.695 nan 8.370 nan 0.000 0.528 3 A N 0.066 122.907 122.820 0.034 0.000 2.019 3 A HA -0.130 4.187 4.320 -0.006 0.000 0.219 3 A C 1.586 179.069 177.584 -0.169 0.000 1.164 3 A CA 0.841 52.800 52.037 -0.130 0.000 0.644 3 A CB -0.662 18.150 19.000 -0.314 0.000 0.805 3 A HN 0.151 nan 8.150 nan 0.000 0.449 4 F N -0.724 119.302 119.950 0.127 0.000 2.754 4 F HA 0.157 4.681 4.527 -0.006 0.000 0.297 4 F C 0.922 176.931 175.800 0.347 0.000 1.122 4 F CA -0.158 57.928 58.000 0.144 0.000 1.400 4 F CB -0.142 38.860 39.000 0.004 0.000 1.117 4 F HN -0.177 nan 8.300 nan 0.000 0.587 5 V N 0.880 121.020 119.914 0.377 0.000 2.673 5 V HA 0.451 4.567 4.120 -0.006 0.000 0.303 5 V C 0.693 176.934 176.094 0.244 0.000 1.046 5 V CA 0.737 63.200 62.300 0.272 0.000 1.126 5 V CB 0.168 32.073 31.823 0.137 0.000 0.934 5 V HN 0.515 nan 8.190 nan 0.000 0.487 6 G N 4.063 112.956 108.800 0.155 0.000 2.334 6 G HA2 0.094 4.051 3.960 -0.006 0.000 0.315 6 G HA3 0.094 4.051 3.960 -0.006 0.000 0.315 6 G C -0.661 174.142 174.900 -0.160 0.000 1.284 6 G CA -0.419 44.622 45.100 -0.100 0.000 0.985 6 G HN 0.673 nan 8.290 nan 0.000 0.504 7 T N 0.702 115.031 114.554 -0.375 0.000 2.771 7 T HA 0.615 4.962 4.350 -0.006 0.000 0.281 7 T C -1.037 173.389 174.700 -0.456 0.000 0.982 7 T CA 0.175 62.129 62.100 -0.243 0.000 0.978 7 T CB 0.812 69.606 68.868 -0.124 0.000 0.930 7 T HN 0.488 nan 8.240 nan 0.000 0.447 8 W N 2.871 124.208 121.300 0.063 0.000 2.736 8 W HA 0.553 5.211 4.660 -0.004 0.000 0.335 8 W C -0.032 176.630 176.519 0.238 0.000 1.059 8 W CA -1.096 56.327 57.345 0.131 0.000 1.226 8 W CB 1.311 30.818 29.460 0.078 0.000 1.416 8 W HN 0.513 nan 8.180 nan 0.000 0.505 9 K N 2.005 122.671 120.400 0.444 0.000 2.259 9 K HA 0.753 5.069 4.320 -0.006 0.000 0.252 9 K C -1.120 175.572 176.600 0.153 0.000 0.936 9 K CA -1.080 55.379 56.287 0.287 0.000 0.810 9 K CB 2.176 34.752 32.500 0.127 0.000 1.143 9 K HN 0.489 nan 8.250 nan 0.000 0.427 10 L N 3.680 124.825 121.223 -0.130 0.000 2.455 10 L HA 0.025 4.362 4.340 -0.006 0.000 0.272 10 L C 0.511 177.225 176.870 -0.260 0.000 1.174 10 L CA 0.382 54.889 54.840 -0.556 0.000 0.869 10 L CB 1.409 43.148 42.059 -0.534 0.000 1.130 10 L HN 0.753 nan 8.230 nan 0.000 0.474 11 V N 0.618 120.382 119.914 -0.250 0.000 3.572 11 V HA 0.462 4.579 4.120 -0.006 0.000 0.260 11 V C 0.364 176.383 176.094 -0.125 0.000 1.324 11 V CA 0.680 62.906 62.300 -0.124 0.000 1.068 11 V CB -0.078 31.715 31.823 -0.050 0.000 0.837 11 V HN 0.842 nan 8.190 nan 0.000 0.450 12 S N -0.477 115.118 115.700 -0.175 0.000 2.537 12 S HA 0.729 5.196 4.470 -0.006 0.000 0.270 12 S C -0.926 173.568 174.600 -0.176 0.000 1.142 12 S CA 0.176 58.295 58.200 -0.134 0.000 0.870 12 S CB 2.045 65.195 63.200 -0.085 0.000 1.112 12 S HN 0.733 nan 8.310 nan 0.000 0.466 13 S N 1.053 116.673 115.700 -0.133 0.000 2.538 13 S HA 0.672 5.139 4.470 -0.006 0.000 0.288 13 S C -1.661 172.906 174.600 -0.054 0.000 1.108 13 S CA -0.460 57.657 58.200 -0.139 0.000 0.971 13 S CB 1.411 64.513 63.200 -0.163 0.000 1.041 13 S HN 0.780 nan 8.310 nan 0.000 0.483 14 E N 2.330 122.513 120.200 -0.029 0.000 2.278 14 E HA 0.349 4.696 4.350 -0.006 0.000 0.272 14 E C -0.573 176.067 176.600 0.067 0.000 0.890 14 E CA -0.654 55.756 56.400 0.016 0.000 0.770 14 E CB 1.418 31.116 29.700 -0.002 0.000 1.212 14 E HN 0.715 nan 8.360 nan 0.000 0.415 15 N N 1.454 120.206 118.700 0.087 0.000 2.741 15 N HA -0.244 4.493 4.740 -0.006 0.000 0.251 15 N C 0.021 175.655 175.510 0.208 0.000 1.112 15 N CA 0.416 53.534 53.050 0.114 0.000 0.750 15 N CB -0.971 37.569 38.487 0.088 0.000 1.119 15 N HN 0.543 nan 8.380 nan 0.000 0.561 16 F N 0.807 120.773 119.950 0.027 0.000 2.234 16 F HA 0.008 4.531 4.527 -0.006 0.000 0.299 16 F C 2.142 177.989 175.800 0.078 0.000 1.087 16 F CA 1.700 59.737 58.000 0.061 0.000 1.340 16 F CB -0.476 38.532 39.000 0.013 0.000 1.031 16 F HN 0.202 nan 8.300 nan 0.000 0.500 17 D N 0.136 120.541 120.400 0.007 0.000 2.097 17 D HA -0.184 4.453 4.640 -0.006 0.000 0.195 17 D C 1.699 177.941 176.300 -0.097 0.000 0.989 17 D CA 1.783 55.710 54.000 -0.122 0.000 0.827 17 D CB -0.249 40.508 40.800 -0.072 0.000 0.966 17 D HN 0.200 nan 8.370 nan 0.000 0.456 18 D N -1.170 119.226 120.400 -0.006 0.000 2.224 18 D HA -0.141 4.496 4.640 -0.006 0.000 0.205 18 D C 1.716 178.034 176.300 0.030 0.000 0.965 18 D CA 0.465 54.470 54.000 0.009 0.000 0.852 18 D CB -0.466 40.357 40.800 0.038 0.000 0.947 18 D HN 0.365 nan 8.370 nan 0.000 0.494 19 Y N 1.215 121.495 120.300 -0.033 0.000 2.114 19 Y HA -0.168 4.378 4.550 -0.007 0.000 0.284 19 Y C 2.281 178.129 175.900 -0.087 0.000 1.143 19 Y CA 1.498 59.589 58.100 -0.015 0.000 1.135 19 Y CB -0.320 38.181 38.460 0.068 0.000 0.980 19 Y HN -0.167 nan 8.280 nan 0.000 0.499 20 M N 0.173 119.582 119.600 -0.319 0.000 2.080 20 M HA -0.274 4.202 4.480 -0.006 0.000 0.260 20 M C 2.197 178.327 176.300 -0.284 0.000 1.068 20 M CA 1.973 57.016 55.300 -0.429 0.000 1.109 20 M CB -0.413 31.885 32.600 -0.502 0.000 1.342 20 M HN 0.191 nan 8.290 nan 0.000 0.405 21 K N 0.055 120.341 120.400 -0.191 0.000 2.034 21 K HA -0.261 4.055 4.320 -0.006 0.000 0.214 21 K C 1.909 178.446 176.600 -0.105 0.000 1.051 21 K CA 1.957 58.177 56.287 -0.112 0.000 0.931 21 K CB -0.345 32.117 32.500 -0.065 0.000 0.715 21 K HN 0.171 nan 8.250 nan 0.000 0.446 22 E N 0.873 120.999 120.200 -0.124 0.000 2.118 22 E HA -0.141 4.205 4.350 -0.006 0.000 0.195 22 E C 1.738 178.276 176.600 -0.103 0.000 0.992 22 E CA 0.964 57.305 56.400 -0.099 0.000 0.804 22 E CB -0.034 29.621 29.700 -0.076 0.000 0.741 22 E HN 0.043 nan 8.360 nan 0.000 0.458 23 V N -0.876 118.913 119.914 -0.208 0.000 2.667 23 V HA 0.029 4.145 4.120 -0.006 0.000 0.252 23 V C 1.673 177.804 176.094 0.063 0.000 1.065 23 V CA 1.344 63.599 62.300 -0.075 0.000 1.083 23 V CB -0.276 31.358 31.823 -0.314 0.000 0.692 23 V HN 0.577 nan 8.190 nan 0.000 0.468 24 G N -0.547 108.240 108.800 -0.023 0.000 2.154 24 G HA2 -0.185 3.772 3.960 -0.006 0.000 0.186 24 G HA3 -0.185 3.772 3.960 -0.006 0.000 0.186 24 G C 0.080 174.973 174.900 -0.012 0.000 1.000 24 G CA -0.074 45.036 45.100 0.017 0.000 0.664 24 G HN 0.353 nan 8.290 nan 0.000 0.513 25 V N 1.279 121.149 119.914 -0.073 0.000 2.585 25 V HA 0.535 4.652 4.120 -0.006 0.000 0.296 25 V C 1.567 177.629 176.094 -0.053 0.000 1.035 25 V CA 0.413 62.665 62.300 -0.079 0.000 1.084 25 V CB 1.075 32.806 31.823 -0.152 0.000 0.953 25 V HN 0.713 nan 8.190 nan 0.000 0.483 26 G N 2.228 111.021 108.800 -0.011 0.000 2.539 26 G HA2 0.254 4.211 3.960 -0.006 0.000 0.258 26 G HA3 0.254 4.211 3.960 -0.006 0.000 0.258 26 G C 0.399 175.328 174.900 0.048 0.000 1.202 26 G CA -0.313 44.810 45.100 0.038 0.000 0.851 26 G HN 0.710 nan 8.290 nan 0.000 0.556 27 F N 1.908 121.835 119.950 -0.039 0.000 2.085 27 F HA -0.273 4.250 4.527 -0.006 0.000 0.299 27 F C 2.631 178.407 175.800 -0.040 0.000 1.096 27 F CA 2.725 60.701 58.000 -0.041 0.000 1.227 27 F CB 0.020 39.004 39.000 -0.027 0.000 0.983 27 F HN 0.414 nan 8.300 nan 0.000 0.482 28 A N -0.774 122.173 122.820 0.213 0.000 1.873 28 A HA -0.149 4.168 4.320 -0.006 0.000 0.215 28 A C 2.152 179.727 177.584 -0.015 0.000 1.186 28 A CA 2.154 54.269 52.037 0.130 0.000 0.616 28 A CB -1.393 17.702 19.000 0.158 0.000 0.823 28 A HN 0.448 nan 8.150 nan 0.000 0.442 29 T N -0.192 114.354 114.554 -0.013 0.000 2.746 29 T HA -0.131 4.215 4.350 -0.006 0.000 0.267 29 T C 2.032 176.576 174.700 -0.260 0.000 1.039 29 T CA 1.411 63.471 62.100 -0.065 0.000 1.142 29 T CB -0.261 68.623 68.868 0.027 0.000 0.866 29 T HN 0.474 nan 8.240 nan 0.000 0.444 30 R N 0.972 121.313 120.500 -0.264 0.000 2.091 30 R HA -0.081 4.256 4.340 -0.006 0.000 0.238 30 R C 2.533 178.625 176.300 -0.346 0.000 1.136 30 R CA 1.045 56.938 56.100 -0.346 0.000 0.959 30 R CB -0.157 29.934 30.300 -0.347 0.000 0.856 30 R HN 0.265 nan 8.270 nan 0.000 0.437 31 K N 0.382 120.562 120.400 -0.368 0.000 2.009 31 K HA -0.103 4.214 4.320 -0.006 0.000 0.210 31 K C 2.192 178.678 176.600 -0.189 0.000 1.049 31 K CA 1.195 57.312 56.287 -0.283 0.000 0.929 31 K CB -0.635 31.710 32.500 -0.259 0.000 0.714 31 K HN 0.083 nan 8.250 nan 0.000 0.440 32 V N 1.532 121.334 119.914 -0.186 0.000 2.358 32 V HA -0.170 3.947 4.120 -0.006 0.000 0.246 32 V C 2.501 178.393 176.094 -0.336 0.000 1.047 32 V CA 1.791 64.000 62.300 -0.152 0.000 1.035 32 V CB -0.842 30.983 31.823 0.004 0.000 0.658 32 V HN 0.278 nan 8.190 nan 0.000 0.452 33 A N 0.727 123.151 122.820 -0.660 0.000 1.933 33 A HA -0.069 4.248 4.320 -0.006 0.000 0.218 33 A C 2.369 179.889 177.584 -0.107 0.000 1.175 33 A CA 1.866 53.510 52.037 -0.655 0.000 0.628 33 A CB -1.087 17.503 19.000 -0.683 0.000 0.814 33 A HN 0.532 nan 8.150 nan 0.000 0.444 34 G N -1.170 107.579 108.800 -0.084 0.000 2.484 34 G HA2 -0.048 3.909 3.960 -0.006 0.000 0.218 34 G HA3 -0.048 3.909 3.960 -0.006 0.000 0.218 34 G C 1.470 176.380 174.900 0.016 0.000 1.130 34 G CA 0.938 46.072 45.100 0.057 0.000 0.784 34 G HN 0.479 nan 8.290 nan 0.000 0.543 35 M N 0.656 120.238 119.600 -0.029 0.000 2.541 35 M HA 0.325 4.802 4.480 -0.006 0.000 0.252 35 M C 1.450 177.756 176.300 0.010 0.000 1.125 35 M CA -0.122 55.171 55.300 -0.011 0.000 1.091 35 M CB 0.465 33.056 32.600 -0.014 0.000 1.420 35 M HN 0.155 nan 8.290 nan 0.000 0.486 36 A N 1.384 124.217 122.820 0.022 0.000 2.425 36 A HA 0.255 4.572 4.320 -0.006 0.000 0.249 36 A C -0.158 177.445 177.584 0.032 0.000 1.084 36 A CA -0.067 52.007 52.037 0.061 0.000 0.781 36 A CB 0.173 19.250 19.000 0.128 0.000 1.019 36 A HN 0.345 nan 8.150 nan 0.000 0.490 37 K N 3.021 123.441 120.400 0.033 0.000 2.484 37 K HA 0.345 4.661 4.320 -0.006 0.000 0.226 37 K C -2.816 173.813 176.600 0.049 0.000 1.031 37 K CA -1.368 54.920 56.287 0.002 0.000 1.026 37 K CB 0.995 33.489 32.500 -0.010 0.000 1.412 37 K HN 0.455 nan 8.250 nan 0.000 0.492 38 P HA 0.109 nan 4.420 nan 0.000 0.275 38 P C -0.748 176.686 177.300 0.223 0.000 1.228 38 P CA -0.527 62.671 63.100 0.163 0.000 0.786 38 P CB 0.609 32.437 31.700 0.213 0.000 0.927 39 N N 1.190 120.008 118.700 0.196 0.000 2.524 39 N HA 0.464 5.200 4.740 -0.006 0.000 0.283 39 N C -0.487 175.156 175.510 0.221 0.000 1.142 39 N CA -0.179 53.005 53.050 0.223 0.000 0.984 39 N CB 0.449 39.020 38.487 0.139 0.000 1.155 39 N HN 0.409 nan 8.380 nan 0.000 0.467 40 M N 2.871 122.609 119.600 0.230 0.000 2.142 40 M HA 0.484 4.960 4.480 -0.006 0.000 0.299 40 M C -1.688 174.727 176.300 0.192 0.000 0.960 40 M CA -0.514 54.855 55.300 0.115 0.000 0.920 40 M CB 0.739 33.245 32.600 -0.157 0.000 1.541 40 M HN 0.411 nan 8.290 nan 0.000 0.429 41 I N 6.410 127.062 120.570 0.137 0.000 2.362 41 I HA 0.440 4.607 4.170 -0.006 0.000 0.289 41 I C -0.874 175.321 176.117 0.129 0.000 0.994 41 I CA -0.590 60.792 61.300 0.137 0.000 1.158 41 I CB 1.514 39.560 38.000 0.075 0.000 1.315 41 I HN 0.652 nan 8.210 nan 0.000 0.451 42 I N 5.846 126.526 120.570 0.184 0.000 2.406 42 I HA 0.428 4.594 4.170 -0.006 0.000 0.290 42 I C -0.138 176.045 176.117 0.110 0.000 0.999 42 I CA -0.120 61.271 61.300 0.152 0.000 1.124 42 I CB 1.893 40.031 38.000 0.231 0.000 1.289 42 I HN 0.633 nan 8.210 nan 0.000 0.441 43 S N 4.821 120.544 115.700 0.039 0.000 2.595 43 S HA 0.811 5.277 4.470 -0.006 0.000 0.281 43 S C -0.940 173.635 174.600 -0.043 0.000 1.117 43 S CA -0.825 57.380 58.200 0.010 0.000 0.873 43 S CB 2.280 65.476 63.200 -0.006 0.000 1.108 43 S HN 0.231 nan 8.310 nan 0.000 0.477 44 V N 2.006 121.899 119.914 -0.034 0.000 2.540 44 V HA 0.541 4.657 4.120 -0.006 0.000 0.302 44 V C -0.806 175.251 176.094 -0.061 0.000 1.035 44 V CA -0.720 61.540 62.300 -0.067 0.000 0.873 44 V CB 1.625 33.428 31.823 -0.033 0.000 0.992 44 V HN 0.967 nan 8.190 nan 0.000 0.428 45 N N 3.896 122.545 118.700 -0.085 0.000 2.573 45 N HA 0.469 5.205 4.740 -0.006 0.000 0.262 45 N C 0.581 176.051 175.510 -0.067 0.000 1.029 45 N CA 0.417 53.428 53.050 -0.066 0.000 0.882 45 N CB 2.137 40.583 38.487 -0.068 0.000 1.204 45 N HN 1.006 nan 8.380 nan 0.000 0.519 46 G N 3.544 112.314 108.800 -0.048 0.000 2.596 46 G HA2 -0.386 3.571 3.960 -0.006 0.000 0.304 46 G HA3 -0.386 3.571 3.960 -0.006 0.000 0.304 46 G C 0.442 175.310 174.900 -0.053 0.000 1.189 46 G CA 0.921 45.995 45.100 -0.043 0.000 0.986 46 G HN 0.650 nan 8.290 nan 0.000 0.548 47 D N 0.409 120.774 120.400 -0.059 0.000 2.339 47 D HA 0.351 4.988 4.640 -0.006 0.000 0.217 47 D C 0.893 177.121 176.300 -0.120 0.000 1.050 47 D CA 0.156 54.116 54.000 -0.066 0.000 0.856 47 D CB 0.226 41.001 40.800 -0.042 0.000 0.922 47 D HN 0.476 nan 8.370 nan 0.000 0.518 48 L N 1.384 122.517 121.223 -0.150 0.000 2.272 48 L HA 0.359 4.696 4.340 -0.006 0.000 0.289 48 L C -0.787 175.882 176.870 -0.335 0.000 1.032 48 L CA -0.756 53.940 54.840 -0.239 0.000 0.810 48 L CB 1.686 43.634 42.059 -0.184 0.000 1.205 48 L HN -0.198 nan 8.230 nan 0.000 0.422 49 V N 3.710 123.252 119.914 -0.620 0.000 2.532 49 V HA 0.665 4.781 4.120 -0.006 0.000 0.295 49 V C 0.064 175.678 176.094 -0.800 0.000 1.041 49 V CA -0.481 61.370 62.300 -0.749 0.000 0.926 49 V CB 1.812 33.028 31.823 -1.011 0.000 0.992 49 V HN 0.831 nan 8.190 nan 0.000 0.457 50 T N 5.113 119.435 114.554 -0.387 0.000 2.886 50 T HA 0.672 5.019 4.350 -0.006 0.000 0.292 50 T C -0.651 174.033 174.700 -0.026 0.000 1.012 50 T CA -0.219 61.769 62.100 -0.187 0.000 0.982 50 T CB 1.280 70.073 68.868 -0.125 0.000 1.018 50 T HN 0.434 nan 8.240 nan 0.000 0.451 51 I N 3.067 123.678 120.570 0.070 0.000 2.448 51 I HA 0.410 4.577 4.170 -0.006 0.000 0.281 51 I C 0.040 176.199 176.117 0.069 0.000 1.027 51 I CA -0.785 60.568 61.300 0.089 0.000 1.111 51 I CB 1.499 39.575 38.000 0.126 0.000 1.236 51 I HN 0.287 nan 8.210 nan 0.000 0.452 52 R N 3.444 123.977 120.500 0.056 0.000 2.312 52 R HA 0.530 4.866 4.340 -0.006 0.000 0.311 52 R C -0.388 175.950 176.300 0.062 0.000 1.004 52 R CA -0.466 55.664 56.100 0.052 0.000 0.902 52 R CB 2.137 32.462 30.300 0.042 0.000 1.073 52 R HN 0.510 nan 8.270 nan 0.000 0.457 53 S N 2.338 118.077 115.700 0.065 0.000 2.478 53 S HA 0.241 4.708 4.470 -0.006 0.000 0.312 53 S C -0.967 173.684 174.600 0.086 0.000 1.094 53 S CA -0.769 57.483 58.200 0.086 0.000 1.081 53 S CB 0.839 64.096 63.200 0.096 0.000 1.007 53 S HN 0.471 nan 8.310 nan 0.000 0.475 54 E N 3.269 123.530 120.200 0.102 0.000 2.235 54 E HA 0.389 4.736 4.350 -0.006 0.000 0.252 54 E C -1.040 175.623 176.600 0.105 0.000 0.886 54 E CA -0.597 55.854 56.400 0.085 0.000 0.767 54 E CB 1.570 31.310 29.700 0.067 0.000 1.205 54 E HN 0.588 nan 8.360 nan 0.000 0.421 55 S N 0.097 115.864 115.700 0.111 0.000 2.634 55 S HA 0.321 4.787 4.470 -0.006 0.000 0.296 55 S C 1.295 175.961 174.600 0.109 0.000 1.104 55 S CA -0.521 57.760 58.200 0.135 0.000 0.920 55 S CB 1.377 64.710 63.200 0.223 0.000 1.111 55 S HN 0.492 nan 8.310 nan 0.000 0.493 56 T N -0.913 113.708 114.554 0.113 0.000 2.822 56 T HA -0.212 4.134 4.350 -0.006 0.000 0.270 56 T C 1.257 176.049 174.700 0.155 0.000 1.064 56 T CA 1.579 63.744 62.100 0.108 0.000 1.131 56 T CB -0.869 68.058 68.868 0.099 0.000 0.858 56 T HN 0.580 nan 8.240 nan 0.000 0.483 57 F N 1.690 121.664 119.950 0.041 0.000 2.009 57 F HA 0.251 4.774 4.527 -0.005 0.000 0.293 57 F C 1.097 176.920 175.800 0.038 0.000 1.156 57 F CA 0.598 58.623 58.000 0.041 0.000 1.168 57 F CB 0.260 39.294 39.000 0.055 0.000 0.981 57 F HN 0.029 nan 8.300 nan 0.000 0.475 58 K N -0.119 120.077 120.400 -0.340 0.000 2.533 58 K HA 0.256 4.573 4.320 -0.006 0.000 0.272 58 K C -1.687 174.849 176.600 -0.107 0.000 0.985 58 K CA -0.996 55.090 56.287 -0.335 0.000 0.876 58 K CB 1.695 33.858 32.500 -0.562 0.000 1.452 58 K HN 0.003 nan 8.250 nan 0.000 0.439 59 N N 1.728 120.380 118.700 -0.080 0.000 2.446 59 N HA 0.268 5.005 4.740 -0.006 0.000 0.265 59 N C -0.932 174.563 175.510 -0.024 0.000 0.975 59 N CA -0.270 52.767 53.050 -0.023 0.000 0.928 59 N CB 1.837 40.318 38.487 -0.010 0.000 1.160 59 N HN 0.632 nan 8.380 nan 0.000 0.495 60 T N -1.393 113.163 114.554 0.004 0.000 2.926 60 T HA 0.670 5.016 4.350 -0.006 0.000 0.289 60 T C -0.468 174.252 174.700 0.033 0.000 1.054 60 T CA -0.832 61.276 62.100 0.014 0.000 1.015 60 T CB 2.682 71.565 68.868 0.025 0.000 1.167 60 T HN 0.446 nan 8.240 nan 0.000 0.526 61 E N 0.615 120.839 120.200 0.040 0.000 2.354 61 E HA 0.521 4.867 4.350 -0.006 0.000 0.283 61 E C -1.416 175.227 176.600 0.071 0.000 0.938 61 E CA -1.038 55.391 56.400 0.049 0.000 0.777 61 E CB 1.714 31.431 29.700 0.028 0.000 1.222 61 E HN 0.864 nan 8.360 nan 0.000 0.423 62 I N 0.158 120.789 120.570 0.102 0.000 2.530 62 I HA 0.695 4.861 4.170 -0.006 0.000 0.297 62 I C -0.712 175.452 176.117 0.080 0.000 1.011 62 I CA -0.727 60.655 61.300 0.137 0.000 1.107 62 I CB 2.241 40.394 38.000 0.256 0.000 1.285 62 I HN 0.228 nan 8.210 nan 0.000 0.436 63 S N 5.175 120.853 115.700 -0.037 0.000 2.502 63 S HA 0.854 5.321 4.470 -0.006 0.000 0.304 63 S C -0.834 173.571 174.600 -0.325 0.000 1.097 63 S CA -0.542 57.547 58.200 -0.186 0.000 1.045 63 S CB 1.417 64.525 63.200 -0.153 0.000 1.019 63 S HN 0.651 nan 8.310 nan 0.000 0.481 64 F N -0.278 119.391 119.950 -0.469 0.000 2.713 64 F HA 0.712 5.236 4.527 -0.004 0.000 0.311 64 F C -1.224 174.402 175.800 -0.290 0.000 1.141 64 F CA -1.324 56.304 58.000 -0.620 0.000 0.939 64 F CB 1.026 39.327 39.000 -1.167 0.000 1.325 64 F HN 0.225 nan 8.300 nan 0.000 0.453 65 K N 2.139 122.516 120.400 -0.039 0.000 2.138 65 K HA 0.578 4.895 4.320 -0.006 0.000 0.263 65 K C -0.762 175.960 176.600 0.204 0.000 0.965 65 K CA -0.790 55.498 56.287 0.002 0.000 0.868 65 K CB 1.850 34.353 32.500 0.005 0.000 1.083 65 K HN 0.619 nan 8.250 nan 0.000 0.443 66 L N 1.766 123.089 121.223 0.166 0.000 2.559 66 L HA -0.057 4.280 4.340 -0.006 0.000 0.282 66 L C 1.412 178.367 176.870 0.142 0.000 1.232 66 L CA 0.811 55.771 54.840 0.199 0.000 0.885 66 L CB -0.045 42.088 42.059 0.124 0.000 1.131 66 L HN 1.073 nan 8.230 nan 0.000 0.498 67 G N 2.701 111.581 108.800 0.133 0.000 2.180 67 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.263 67 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.263 67 G C -0.037 174.926 174.900 0.105 0.000 0.989 67 G CA 0.236 45.394 45.100 0.096 0.000 0.692 67 G HN 0.407 nan 8.290 nan 0.000 0.526 68 V N 0.450 120.456 119.914 0.153 0.000 2.378 68 V HA 0.439 4.555 4.120 -0.006 0.000 0.288 68 V C 0.503 176.745 176.094 0.247 0.000 1.016 68 V CA -0.852 61.542 62.300 0.156 0.000 0.840 68 V CB 1.743 33.644 31.823 0.131 0.000 0.994 68 V HN 0.464 nan 8.190 nan 0.000 0.431 69 E N 4.548 124.849 120.200 0.170 0.000 2.414 69 E HA 0.310 4.656 4.350 -0.006 0.000 0.263 69 E C -1.069 175.673 176.600 0.236 0.000 1.000 69 E CA -0.164 56.317 56.400 0.135 0.000 0.914 69 E CB 0.538 30.259 29.700 0.036 0.000 0.948 69 E HN 0.563 nan 8.360 nan 0.000 0.444 70 F N 1.237 121.200 119.950 0.022 0.000 2.613 70 F HA 0.511 5.035 4.527 -0.004 0.000 0.314 70 F C -0.827 174.983 175.800 0.018 0.000 1.075 70 F CA -1.574 56.445 58.000 0.031 0.000 0.945 70 F CB 0.824 39.859 39.000 0.059 0.000 1.310 70 F HN 0.139 nan 8.300 nan 0.000 0.467 71 D N 1.221 121.671 120.400 0.084 0.000 2.255 71 D HA 0.348 4.984 4.640 -0.006 0.000 0.249 71 D C -0.863 175.471 176.300 0.056 0.000 1.078 71 D CA 0.057 54.055 54.000 -0.004 0.000 0.896 71 D CB 1.542 42.363 40.800 0.035 0.000 1.194 71 D HN 0.786 nan 8.370 nan 0.000 0.429 72 E N 1.479 121.659 120.200 -0.033 0.000 2.356 72 E HA 0.335 4.681 4.350 -0.006 0.000 0.275 72 E C -1.355 175.230 176.600 -0.025 0.000 0.904 72 E CA -0.688 55.721 56.400 0.015 0.000 0.757 72 E CB 1.443 31.116 29.700 -0.045 0.000 1.232 72 E HN 0.175 nan 8.360 nan 0.000 0.442 73 I N 4.066 124.635 120.570 -0.002 0.000 2.328 73 I HA 0.150 4.317 4.170 -0.006 0.000 0.287 73 I C 0.883 176.977 176.117 -0.038 0.000 1.012 73 I CA -0.424 60.857 61.300 -0.032 0.000 1.195 73 I CB 0.494 38.484 38.000 -0.016 0.000 1.350 73 I HN 0.636 nan 8.210 nan 0.000 0.464 74 T N 2.291 116.795 114.554 -0.082 0.000 2.748 74 T HA 0.323 4.670 4.350 -0.006 0.000 0.304 74 T C 1.464 176.148 174.700 -0.026 0.000 1.041 74 T CA 0.025 62.086 62.100 -0.066 0.000 1.033 74 T CB 1.188 69.974 68.868 -0.137 0.000 0.995 74 T HN 0.603 nan 8.240 nan 0.000 0.536 75 A N 0.999 123.834 122.820 0.025 0.000 1.978 75 A HA -0.085 4.231 4.320 -0.006 0.000 0.220 75 A C 1.956 179.592 177.584 0.087 0.000 1.170 75 A CA 1.590 53.657 52.037 0.049 0.000 0.636 75 A CB -0.862 18.241 19.000 0.172 0.000 0.810 75 A HN 0.986 nan 8.150 nan 0.000 0.448 76 D N -2.012 118.448 120.400 0.100 0.000 2.328 76 D HA 0.004 4.641 4.640 -0.006 0.000 0.226 76 D C -0.585 175.719 176.300 0.006 0.000 1.066 76 D CA 0.662 54.718 54.000 0.093 0.000 0.861 76 D CB -0.220 40.604 40.800 0.039 0.000 0.912 76 D HN 0.303 nan 8.370 nan 0.000 0.521 77 D N 0.401 120.784 120.400 -0.028 0.000 3.051 77 D HA -0.135 4.502 4.640 -0.006 0.000 0.218 77 D C -0.304 175.954 176.300 -0.071 0.000 1.129 77 D CA 0.332 54.307 54.000 -0.041 0.000 0.868 77 D CB -1.317 39.473 40.800 -0.016 0.000 1.100 77 D HN 0.450 nan 8.370 nan 0.000 0.429 78 R N 0.791 121.204 120.500 -0.145 0.000 2.441 78 R HA 0.291 4.628 4.340 -0.006 0.000 0.284 78 R C 0.808 177.005 176.300 -0.171 0.000 1.070 78 R CA -0.242 55.728 56.100 -0.216 0.000 1.047 78 R CB 1.296 31.278 30.300 -0.530 0.000 1.016 78 R HN -0.060 nan 8.270 nan 0.000 0.477 79 K N 3.506 123.848 120.400 -0.097 0.000 2.267 79 K HA 0.220 4.536 4.320 -0.006 0.000 0.282 79 K C -0.672 175.899 176.600 -0.048 0.000 1.078 79 K CA -0.410 55.845 56.287 -0.055 0.000 0.903 79 K CB 0.691 33.190 32.500 -0.002 0.000 1.111 79 K HN 0.453 nan 8.250 nan 0.000 0.475 80 V N 0.741 120.601 119.914 -0.091 0.000 3.001 80 V HA 0.553 4.670 4.120 -0.006 0.000 0.314 80 V C -0.987 175.048 176.094 -0.098 0.000 1.099 80 V CA -1.173 61.089 62.300 -0.064 0.000 0.989 80 V CB 1.726 33.447 31.823 -0.170 0.000 1.040 80 V HN 0.618 nan 8.190 nan 0.000 0.434 81 K N 2.109 122.467 120.400 -0.069 0.000 2.201 81 K HA 0.671 4.988 4.320 -0.006 0.000 0.278 81 K C -0.525 175.919 176.600 -0.261 0.000 1.027 81 K CA -0.239 55.953 56.287 -0.159 0.000 0.909 81 K CB 1.604 34.059 32.500 -0.075 0.000 1.062 81 K HN 0.821 nan 8.250 nan 0.000 0.465 82 S N 2.633 117.998 115.700 -0.560 0.000 2.536 82 S HA 0.589 5.056 4.470 -0.006 0.000 0.298 82 S C -0.319 173.965 174.600 -0.527 0.000 1.083 82 S CA -0.839 56.982 58.200 -0.632 0.000 0.995 82 S CB 1.092 63.718 63.200 -0.957 0.000 1.058 82 S HN 0.417 nan 8.310 nan 0.000 0.488 83 I N 2.247 122.679 120.570 -0.231 0.000 2.498 83 I HA 0.516 4.683 4.170 -0.006 0.000 0.290 83 I C -1.021 175.066 176.117 -0.050 0.000 1.032 83 I CA -0.528 60.739 61.300 -0.056 0.000 1.073 83 I CB 1.577 39.566 38.000 -0.020 0.000 1.251 83 I HN 0.436 nan 8.210 nan 0.000 0.426 84 I N 4.794 125.362 120.570 -0.003 0.000 2.509 84 I HA 0.552 4.719 4.170 -0.006 0.000 0.293 84 I C -0.179 175.939 176.117 0.001 0.000 1.020 84 I CA -0.338 60.899 61.300 -0.104 0.000 1.088 84 I CB 2.345 40.081 38.000 -0.439 0.000 1.267 84 I HN 0.654 nan 8.210 nan 0.000 0.430 85 T N 3.193 117.737 114.554 -0.017 0.000 2.883 85 T HA 0.641 4.988 4.350 -0.006 0.000 0.296 85 T C -1.113 173.588 174.700 0.002 0.000 1.117 85 T CA -0.796 61.313 62.100 0.016 0.000 1.006 85 T CB 2.078 70.954 68.868 0.013 0.000 1.191 85 T HN 0.303 nan 8.240 nan 0.000 0.508 86 L N 1.876 123.115 121.223 0.026 0.000 2.280 86 L HA 0.593 4.930 4.340 -0.006 0.000 0.287 86 L C -1.356 175.538 176.870 0.039 0.000 1.023 86 L CA -0.138 54.723 54.840 0.034 0.000 0.819 86 L CB 0.890 42.987 42.059 0.063 0.000 1.212 86 L HN 0.689 nan 8.230 nan 0.000 0.420 87 D N 5.133 125.557 120.400 0.039 0.000 2.440 87 D HA 0.381 5.018 4.640 -0.006 0.000 0.252 87 D C 0.528 176.856 176.300 0.047 0.000 1.180 87 D CA 0.040 54.061 54.000 0.035 0.000 0.894 87 D CB 1.598 42.411 40.800 0.021 0.000 1.111 87 D HN 0.813 nan 8.370 nan 0.000 0.544 88 G N 1.708 110.537 108.800 0.048 0.000 2.372 88 G HA2 -0.072 3.885 3.960 -0.006 0.000 0.290 88 G HA3 -0.072 3.885 3.960 -0.006 0.000 0.290 88 G C 1.197 176.137 174.900 0.067 0.000 0.965 88 G CA 0.802 45.930 45.100 0.048 0.000 1.263 88 G HN 1.122 nan 8.290 nan 0.000 0.498 89 G N -1.455 107.403 108.800 0.098 0.000 2.245 89 G HA2 0.122 4.078 3.960 -0.006 0.000 0.264 89 G HA3 0.122 4.078 3.960 -0.006 0.000 0.264 89 G C 0.805 175.867 174.900 0.270 0.000 0.985 89 G CA 1.362 46.548 45.100 0.142 0.000 0.625 89 G HN 2.405 nan 8.290 nan 0.000 0.536 90 A N 0.008 122.942 122.820 0.191 0.000 2.301 90 A HA 0.771 5.087 4.320 -0.006 0.000 0.312 90 A C -0.107 177.497 177.584 0.032 0.000 1.182 90 A CA -0.481 51.666 52.037 0.184 0.000 0.826 90 A CB 1.194 20.242 19.000 0.080 0.000 1.134 90 A HN 1.052 nan 8.150 nan 0.000 0.501 91 L N 3.671 124.769 121.223 -0.209 0.000 2.278 91 L HA 0.422 4.759 4.340 -0.006 0.000 0.287 91 L C -0.459 176.286 176.870 -0.210 0.000 1.072 91 L CA 0.346 54.973 54.840 -0.356 0.000 0.819 91 L CB 0.959 42.527 42.059 -0.819 0.000 1.176 91 L HN 0.400 nan 8.230 nan 0.000 0.435 92 V N 5.533 125.372 119.914 -0.126 0.000 2.357 92 V HA 0.412 4.529 4.120 -0.006 0.000 0.284 92 V C -0.102 175.930 176.094 -0.102 0.000 1.018 92 V CA -0.668 61.577 62.300 -0.092 0.000 0.841 92 V CB 1.364 33.159 31.823 -0.046 0.000 0.991 92 V HN 0.770 nan 8.190 nan 0.000 0.437 93 Q N 4.034 123.768 119.800 -0.111 0.000 2.322 93 Q HA 0.654 4.991 4.340 -0.006 0.000 0.265 93 Q C -1.662 174.298 176.000 -0.067 0.000 0.985 93 Q CA -0.465 55.267 55.803 -0.118 0.000 0.849 93 Q CB 2.101 30.748 28.738 -0.152 0.000 1.274 93 Q HN 0.577 nan 8.270 nan 0.000 0.449 94 V N 4.636 124.511 119.914 -0.064 0.000 2.398 94 V HA 0.318 4.435 4.120 -0.006 0.000 0.286 94 V C -0.571 175.498 176.094 -0.041 0.000 1.026 94 V CA -0.583 61.703 62.300 -0.023 0.000 0.868 94 V CB 1.622 33.438 31.823 -0.012 0.000 0.982 94 V HN 0.825 nan 8.190 nan 0.000 0.443 95 Q N 4.218 124.034 119.800 0.028 0.000 2.316 95 Q HA 0.600 4.936 4.340 -0.006 0.000 0.264 95 Q C -1.030 175.125 176.000 0.258 0.000 0.987 95 Q CA -0.670 55.161 55.803 0.047 0.000 0.852 95 Q CB 2.697 31.421 28.738 -0.023 0.000 1.287 95 Q HN 0.594 nan 8.270 nan 0.000 0.448 96 K N 2.251 122.794 120.400 0.238 0.000 2.316 96 K HA 0.687 5.004 4.320 -0.006 0.000 0.251 96 K C -1.381 175.483 176.600 0.439 0.000 0.934 96 K CA -0.734 55.724 56.287 0.285 0.000 0.802 96 K CB 1.840 34.390 32.500 0.083 0.000 1.171 96 K HN 0.680 nan 8.250 nan 0.000 0.426 97 W N 0.208 121.480 121.300 -0.048 0.000 3.298 97 W HA 0.235 4.894 4.660 -0.001 0.000 0.302 97 W C -1.491 175.007 176.519 -0.034 0.000 1.255 97 W CA -0.890 56.429 57.345 -0.042 0.000 1.196 97 W CB 0.355 29.790 29.460 -0.042 0.000 1.364 97 W HN 0.528 nan 8.180 nan 0.000 0.566 98 D N 2.311 122.669 120.400 -0.071 0.000 2.720 98 D HA -0.094 4.543 4.640 -0.006 0.000 0.229 98 D C 1.514 177.623 176.300 -0.319 0.000 1.198 98 D CA 2.852 56.743 54.000 -0.183 0.000 0.639 98 D CB -1.302 39.416 40.800 -0.138 0.000 1.003 98 D HN 1.708 nan 8.370 nan 0.000 0.411 99 G N -0.985 107.664 108.800 -0.251 0.000 2.196 99 G HA2 -0.406 3.551 3.960 -0.006 0.000 0.268 99 G HA3 -0.406 3.551 3.960 -0.006 0.000 0.268 99 G C 0.434 175.133 174.900 -0.335 0.000 0.975 99 G CA 1.158 46.118 45.100 -0.235 0.000 0.648 99 G HN 0.575 nan 8.290 nan 0.000 0.538 100 K N -0.223 119.819 120.400 -0.597 0.000 2.280 100 K HA 0.827 5.144 4.320 -0.006 0.000 0.234 100 K C 0.126 176.357 176.600 -0.616 0.000 1.028 100 K CA -0.126 55.725 56.287 -0.727 0.000 0.882 100 K CB 1.942 33.712 32.500 -1.216 0.000 1.194 100 K HN 0.651 nan 8.250 nan 0.000 0.458 101 S N -0.930 114.546 115.700 -0.374 0.000 2.567 101 S HA 0.514 4.981 4.470 -0.006 0.000 0.270 101 S C -1.297 173.414 174.600 0.184 0.000 1.152 101 S CA -0.842 57.374 58.200 0.027 0.000 0.835 101 S CB 1.898 65.110 63.200 0.020 0.000 1.115 101 S HN 0.554 nan 8.310 nan 0.000 0.459 102 T N 0.905 115.654 114.554 0.324 0.000 2.956 102 T HA 0.688 5.034 4.350 -0.006 0.000 0.312 102 T C -1.304 173.506 174.700 0.184 0.000 1.151 102 T CA -0.226 62.044 62.100 0.284 0.000 1.024 102 T CB 1.852 70.965 68.868 0.408 0.000 1.140 102 T HN 0.802 nan 8.240 nan 0.000 0.473 103 T N 4.685 119.321 114.554 0.137 0.000 2.794 103 T HA 0.616 4.963 4.350 -0.006 0.000 0.280 103 T C -0.285 174.436 174.700 0.035 0.000 0.987 103 T CA -0.463 61.675 62.100 0.063 0.000 0.993 103 T CB 0.436 69.326 68.868 0.038 0.000 0.939 103 T HN 0.511 nan 8.240 nan 0.000 0.449 104 I N 3.146 123.712 120.570 -0.007 0.000 2.420 104 I HA 0.374 4.540 4.170 -0.006 0.000 0.282 104 I C 0.140 176.212 176.117 -0.075 0.000 1.019 104 I CA -0.671 60.600 61.300 -0.048 0.000 1.130 104 I CB 1.290 39.264 38.000 -0.043 0.000 1.262 104 I HN 0.283 nan 8.210 nan 0.000 0.454 105 K N 6.855 127.212 120.400 -0.072 0.000 2.263 105 K HA 0.500 4.816 4.320 -0.006 0.000 0.272 105 K C -0.565 175.987 176.600 -0.080 0.000 1.033 105 K CA -0.671 55.575 56.287 -0.069 0.000 0.884 105 K CB 0.977 33.455 32.500 -0.038 0.000 1.107 105 K HN 0.516 nan 8.250 nan 0.000 0.460 106 R N 3.792 124.221 120.500 -0.119 0.000 2.295 106 R HA 0.240 4.577 4.340 -0.006 0.000 0.324 106 R C -0.657 175.699 176.300 0.093 0.000 0.968 106 R CA -0.604 55.435 56.100 -0.102 0.000 0.837 106 R CB 1.268 31.405 30.300 -0.273 0.000 1.133 106 R HN 0.564 nan 8.270 nan 0.000 0.450 107 K N 1.846 122.343 120.400 0.162 0.000 2.477 107 K HA 0.492 4.809 4.320 -0.006 0.000 0.255 107 K C -0.702 175.922 176.600 0.040 0.000 0.952 107 K CA -1.196 55.217 56.287 0.210 0.000 0.826 107 K CB 1.963 34.520 32.500 0.094 0.000 1.331 107 K HN 0.157 nan 8.250 nan 0.000 0.437 108 R N 1.659 122.097 120.500 -0.104 0.000 2.254 108 R HA 0.291 4.628 4.340 -0.006 0.000 0.318 108 R C -1.101 175.150 176.300 -0.082 0.000 1.031 108 R CA -0.487 55.497 56.100 -0.193 0.000 0.905 108 R CB 0.604 30.708 30.300 -0.327 0.000 1.050 108 R HN 0.673 nan 8.270 nan 0.000 0.456 109 D N 1.711 122.083 120.400 -0.047 0.000 2.473 109 D HA 0.305 4.941 4.640 -0.006 0.000 0.253 109 D C 0.993 177.296 176.300 0.004 0.000 1.233 109 D CA 0.158 54.149 54.000 -0.015 0.000 0.908 109 D CB 1.726 42.523 40.800 -0.006 0.000 1.170 109 D HN 0.657 nan 8.370 nan 0.000 0.558 110 G N 3.942 112.745 108.800 0.004 0.000 2.685 110 G HA2 -0.373 3.584 3.960 -0.006 0.000 0.329 110 G HA3 -0.373 3.584 3.960 -0.006 0.000 0.329 110 G C 0.699 175.624 174.900 0.041 0.000 1.271 110 G CA 0.954 46.064 45.100 0.017 0.000 1.003 110 G HN 0.575 nan 8.290 nan 0.000 0.549 111 D N 1.036 121.474 120.400 0.063 0.000 2.340 111 D HA 0.197 4.833 4.640 -0.006 0.000 0.220 111 D C 0.697 177.118 176.300 0.202 0.000 1.039 111 D CA 0.597 54.663 54.000 0.111 0.000 0.866 111 D CB 0.187 41.035 40.800 0.079 0.000 0.913 111 D HN 0.322 nan 8.370 nan 0.000 0.523 112 K N 0.591 121.075 120.400 0.140 0.000 2.156 112 K HA 0.419 4.736 4.320 -0.006 0.000 0.254 112 K C -0.530 176.075 176.600 0.008 0.000 0.950 112 K CA -0.914 55.459 56.287 0.144 0.000 0.849 112 K CB 2.529 35.076 32.500 0.079 0.000 1.100 112 K HN 0.106 nan 8.250 nan 0.000 0.434 113 L N 2.593 123.751 121.223 -0.110 0.000 2.265 113 L HA 0.280 4.617 4.340 -0.006 0.000 0.289 113 L C -0.961 175.864 176.870 -0.075 0.000 1.033 113 L CA -0.785 53.840 54.840 -0.359 0.000 0.814 113 L CB 1.024 42.454 42.059 -1.047 0.000 1.203 113 L HN 0.177 nan 8.230 nan 0.000 0.423 114 V N 6.002 125.887 119.914 -0.049 0.000 2.370 114 V HA 0.296 4.413 4.120 -0.006 0.000 0.279 114 V C -0.084 176.004 176.094 -0.010 0.000 1.029 114 V CA -0.574 61.727 62.300 0.002 0.000 0.870 114 V CB 1.647 33.467 31.823 -0.005 0.000 0.984 114 V HN 0.448 nan 8.190 nan 0.000 0.451 115 V N 5.203 125.124 119.914 0.012 0.000 2.347 115 V HA 0.401 4.518 4.120 -0.006 0.000 0.280 115 V C 0.014 176.070 176.094 -0.063 0.000 1.021 115 V CA -0.621 61.658 62.300 -0.034 0.000 0.847 115 V CB 1.195 33.008 31.823 -0.018 0.000 0.990 115 V HN 0.917 nan 8.190 nan 0.000 0.444 116 E N 3.720 123.875 120.200 -0.074 0.000 2.133 116 E HA 0.475 4.821 4.350 -0.006 0.000 0.274 116 E C -1.182 175.338 176.600 -0.134 0.000 0.930 116 E CA -0.490 55.856 56.400 -0.091 0.000 0.770 116 E CB 1.574 31.242 29.700 -0.053 0.000 1.104 116 E HN 0.654 nan 8.360 nan 0.000 0.403 117 C N 3.508 122.663 119.300 -0.243 0.000 2.298 117 C HA 0.538 4.995 4.460 -0.006 0.000 0.323 117 C C 0.039 174.865 174.990 -0.274 0.000 1.284 117 C CA -0.808 57.975 59.018 -0.390 0.000 1.577 117 C CB -0.015 27.141 27.740 -0.975 0.000 2.249 117 C HN 0.475 nan 8.230 nan 0.000 0.497 118 V N 4.817 124.731 119.914 -0.000 0.000 2.680 118 V HA 0.701 4.818 4.120 -0.006 0.000 0.309 118 V C -0.265 175.997 176.094 0.280 0.000 1.052 118 V CA -0.485 61.897 62.300 0.137 0.000 0.908 118 V CB 1.790 33.656 31.823 0.072 0.000 1.001 118 V HN 0.940 nan 8.190 nan 0.000 0.431 119 M N 4.166 123.937 119.600 0.285 0.000 2.255 119 M HA 0.472 4.948 4.480 -0.006 0.000 0.275 119 M C -0.855 175.510 176.300 0.109 0.000 1.050 119 M CA -0.527 54.891 55.300 0.196 0.000 0.978 119 M CB 1.372 34.092 32.600 0.199 0.000 1.761 119 M HN 0.547 nan 8.290 nan 0.000 0.479 120 K N 3.223 123.658 120.400 0.059 0.000 3.156 120 K HA -0.199 4.117 4.320 -0.006 0.000 0.266 120 K C 0.639 177.264 176.600 0.040 0.000 0.966 120 K CA 1.350 57.654 56.287 0.029 0.000 0.719 120 K CB -2.284 30.219 32.500 0.006 0.000 1.333 120 K HN 1.374 nan 8.250 nan 0.000 0.468 121 G N -1.827 107.004 108.800 0.051 0.000 2.245 121 G HA2 -0.364 3.593 3.960 -0.006 0.000 0.264 121 G HA3 -0.364 3.593 3.960 -0.006 0.000 0.264 121 G C 0.223 175.162 174.900 0.064 0.000 0.985 121 G CA 0.203 45.332 45.100 0.047 0.000 0.625 121 G HN 0.324 nan 8.290 nan 0.000 0.536 122 V N 1.933 121.902 119.914 0.092 0.000 2.461 122 V HA 0.596 4.713 4.120 -0.006 0.000 0.275 122 V C 0.537 176.737 176.094 0.176 0.000 1.047 122 V CA 0.374 62.748 62.300 0.123 0.000 0.955 122 V CB 1.397 33.298 31.823 0.129 0.000 0.988 122 V HN 0.287 nan 8.190 nan 0.000 0.471 123 T N 3.843 118.469 114.554 0.122 0.000 2.829 123 T HA 0.497 4.843 4.350 -0.006 0.000 0.280 123 T C -0.231 174.496 174.700 0.046 0.000 0.999 123 T CA -0.350 61.788 62.100 0.064 0.000 0.983 123 T CB 1.690 70.574 68.868 0.026 0.000 0.968 123 T HN 0.707 nan 8.240 nan 0.000 0.446 124 S N 1.561 117.219 115.700 -0.070 0.000 2.532 124 S HA 0.759 5.226 4.470 -0.006 0.000 0.301 124 S C -0.919 173.623 174.600 -0.097 0.000 1.083 124 S CA -0.508 57.671 58.200 -0.036 0.000 1.025 124 S CB 1.165 64.382 63.200 0.028 0.000 1.056 124 S HN 0.651 nan 8.310 nan 0.000 0.494 125 T N 4.006 118.522 114.554 -0.063 0.000 2.881 125 T HA 0.499 4.846 4.350 -0.006 0.000 0.291 125 T C -0.889 173.747 174.700 -0.107 0.000 0.990 125 T CA -0.599 61.455 62.100 -0.077 0.000 0.976 125 T CB 0.998 69.839 68.868 -0.044 0.000 0.970 125 T HN 0.593 nan 8.240 nan 0.000 0.438 126 R N 1.683 122.112 120.500 -0.118 0.000 2.494 126 R HA 0.734 5.071 4.340 -0.006 0.000 0.305 126 R C -1.022 175.240 176.300 -0.063 0.000 0.959 126 R CA -0.764 55.241 56.100 -0.157 0.000 0.864 126 R CB 1.939 32.102 30.300 -0.229 0.000 1.159 126 R HN 0.372 nan 8.270 nan 0.000 0.446 127 V N 3.916 123.745 119.914 -0.141 0.000 2.459 127 V HA 0.432 4.549 4.120 -0.006 0.000 0.295 127 V C -0.917 175.097 176.094 -0.132 0.000 1.029 127 V CA -0.793 61.480 62.300 -0.045 0.000 0.874 127 V CB 1.017 32.819 31.823 -0.035 0.000 0.985 127 V HN 0.589 nan 8.190 nan 0.000 0.438 128 Y N 2.412 122.713 120.300 0.001 0.000 2.509 128 Y HA 0.660 5.207 4.550 -0.006 0.000 0.341 128 Y C 0.389 176.434 175.900 0.242 0.000 1.038 128 Y CA -0.992 57.174 58.100 0.110 0.000 1.089 128 Y CB 1.859 40.394 38.460 0.126 0.000 1.241 128 Y HN 0.773 nan 8.280 nan 0.000 0.468 129 E N 0.769 121.244 120.200 0.458 0.000 2.369 129 E HA 0.586 4.933 4.350 -0.006 0.000 0.270 129 E C -1.221 175.570 176.600 0.319 0.000 0.909 129 E CA -1.344 55.307 56.400 0.418 0.000 0.775 129 E CB 1.620 31.432 29.700 0.187 0.000 1.270 129 E HN 0.493 nan 8.360 nan 0.000 0.445 130 R N 0.664 121.168 120.500 0.007 0.000 2.585 130 R HA 0.262 4.599 4.340 -0.006 0.000 0.275 130 R C 0.124 176.331 176.300 -0.155 0.000 1.018 130 R CA 0.364 56.239 56.100 -0.374 0.000 1.072 130 R CB 0.607 30.618 30.300 -0.483 0.000 0.953 130 R HN 0.636 nan 8.270 nan 0.000 0.419 131 A N 0.000 122.722 122.820 -0.164 0.000 2.254 131 A HA 0.000 4.317 4.320 -0.006 0.000 0.244 131 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 131 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486