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 1mm9_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAGR DATA SEQUENCE GPGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP SAAS 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 16 G C 0.000 174.740 174.900 -0.267 0.000 0.946 16 G CA 0.000 45.032 45.100 -0.113 0.000 0.502 17 I N 2.171 122.445 120.570 -0.494 0.000 2.480 17 I HA 0.090 4.260 4.170 0.001 0.000 0.251 17 I C 1.042 177.161 176.117 0.003 0.000 1.124 17 I CA 0.823 61.939 61.300 -0.307 0.000 1.444 17 I CB -0.127 37.531 38.000 -0.571 0.000 1.098 17 I HN 0.034 nan 8.210 nan 0.000 0.428 18 T N 1.974 116.449 114.554 -0.133 0.000 2.871 18 T HA 0.374 4.725 4.350 0.001 0.000 0.296 18 T C 0.368 175.004 174.700 -0.106 0.000 0.998 18 T CA 0.944 62.982 62.100 -0.103 0.000 1.162 18 T CB 0.394 69.191 68.868 -0.119 0.000 0.947 18 T HN 0.691 nan 8.240 nan 0.000 0.536 19 G N 3.030 111.747 108.800 -0.138 0.000 2.260 19 G HA2 0.187 4.147 3.960 0.001 0.000 0.250 19 G HA3 0.187 4.147 3.960 0.001 0.000 0.250 19 G C -0.840 173.824 174.900 -0.394 0.000 1.340 19 G CA -0.797 44.142 45.100 -0.270 0.000 1.056 19 G HN 0.719 nan 8.290 nan 0.000 0.471 20 T N 0.376 114.562 114.554 -0.614 0.000 2.823 20 T HA 0.652 5.002 4.350 0.001 0.000 0.279 20 T C -1.247 172.772 174.700 -1.134 0.000 0.998 20 T CA 0.122 61.775 62.100 -0.745 0.000 0.994 20 T CB 1.328 69.866 68.868 -0.550 0.000 0.960 20 T HN 0.499 nan 8.240 nan 0.000 0.448 21 W N 1.441 122.079 121.300 -1.103 0.000 2.936 21 W HA 0.615 5.275 4.660 0.001 0.000 0.338 21 W C -1.397 174.627 176.519 -0.825 0.000 1.121 21 W CA -0.948 55.855 57.345 -0.903 0.000 1.209 21 W CB 1.348 30.065 29.460 -1.237 0.000 1.420 21 W HN 0.572 nan 8.180 nan 0.000 0.516 22 Y N 2.810 123.271 120.300 0.267 0.000 2.376 22 Y HA 0.287 4.837 4.550 0.001 0.000 0.340 22 Y C 0.612 176.723 175.900 0.351 0.000 0.965 22 Y CA -1.245 57.006 58.100 0.252 0.000 1.078 22 Y CB 1.103 39.620 38.460 0.096 0.000 1.193 22 Y HN 0.412 nan 8.280 nan 0.000 0.452 23 N N 0.894 119.810 118.700 0.360 0.000 2.431 23 N HA 0.103 4.844 4.740 0.001 0.000 0.289 23 N C 0.139 175.708 175.510 0.097 0.000 1.277 23 N CA -0.438 52.599 53.050 -0.022 0.000 0.972 23 N CB 0.572 38.907 38.487 -0.254 0.000 1.143 23 N HN 0.498 nan 8.380 nan 0.000 0.578 24 Q N -0.616 119.207 119.800 0.038 0.000 2.246 24 Q HA 0.329 4.669 4.340 0.001 0.000 0.202 24 Q C 0.304 176.345 176.000 0.068 0.000 0.883 24 Q CA 0.206 56.049 55.803 0.067 0.000 0.952 24 Q CB -0.040 28.734 28.738 0.061 0.000 1.078 24 Q HN 0.586 nan 8.270 nan 0.000 0.493 25 L N -1.577 119.696 121.223 0.084 0.000 3.069 25 L HA 0.389 4.729 4.340 0.001 0.000 0.271 25 L C 0.782 177.709 176.870 0.095 0.000 1.201 25 L CA 0.228 55.117 54.840 0.082 0.000 1.015 25 L CB 0.729 42.839 42.059 0.084 0.000 1.371 25 L HN 0.269 nan 8.230 nan 0.000 0.574 26 G N -0.475 108.395 108.800 0.116 0.000 2.192 26 G HA2 -0.206 3.755 3.960 0.001 0.000 0.193 26 G HA3 -0.206 3.755 3.960 0.001 0.000 0.193 26 G C 0.123 175.111 174.900 0.146 0.000 0.999 26 G CA -0.012 45.156 45.100 0.113 0.000 0.659 26 G HN 0.248 nan 8.290 nan 0.000 0.503 27 S N -0.517 115.297 115.700 0.189 0.000 2.638 27 S HA 0.868 5.338 4.470 0.001 0.000 0.298 27 S C -0.139 174.534 174.600 0.122 0.000 1.111 27 S CA 0.210 58.516 58.200 0.176 0.000 1.027 27 S CB 2.342 65.733 63.200 0.318 0.000 1.064 27 S HN 0.835 nan 8.310 nan 0.000 0.525 28 T N 1.208 115.701 114.554 -0.102 0.000 2.883 28 T HA 0.758 5.108 4.350 0.001 0.000 0.301 28 T C -1.864 172.586 174.700 -0.417 0.000 1.158 28 T CA -0.752 61.193 62.100 -0.258 0.000 1.007 28 T CB 0.664 69.356 68.868 -0.293 0.000 1.186 28 T HN 0.538 nan 8.240 nan 0.000 0.499 29 F N 2.059 121.684 119.950 -0.542 0.000 2.626 29 F HA 0.837 5.364 4.527 0.001 0.000 0.311 29 F C -1.716 173.866 175.800 -0.364 0.000 1.088 29 F CA -1.390 56.309 58.000 -0.501 0.000 0.949 29 F CB 1.192 39.831 39.000 -0.602 0.000 1.322 29 F HN 0.607 nan 8.300 nan 0.000 0.461 30 I N 2.872 123.379 120.570 -0.106 0.000 2.474 30 I HA 0.787 4.957 4.170 0.001 0.000 0.294 30 I C -1.712 174.401 176.117 -0.007 0.000 1.005 30 I CA -1.097 60.111 61.300 -0.152 0.000 1.113 30 I CB 1.780 39.696 38.000 -0.142 0.000 1.289 30 I HN 0.744 nan 8.210 nan 0.000 0.436 31 V N 5.875 125.767 119.914 -0.037 0.000 2.888 31 V HA 0.543 4.664 4.120 0.001 0.000 0.309 31 V C -0.712 175.339 176.094 -0.073 0.000 1.114 31 V CA -0.109 62.171 62.300 -0.034 0.000 0.940 31 V CB 2.680 34.503 31.823 -0.001 0.000 1.021 31 V HN 0.810 nan 8.190 nan 0.000 0.426 32 T N 5.579 120.086 114.554 -0.077 0.000 2.771 32 T HA 0.703 5.054 4.350 0.001 0.000 0.281 32 T C -0.174 174.472 174.700 -0.090 0.000 0.982 32 T CA 0.091 62.145 62.100 -0.077 0.000 0.978 32 T CB 1.328 70.166 68.868 -0.050 0.000 0.930 32 T HN 1.083 nan 8.240 nan 0.000 0.447 33 A N 3.070 125.802 122.820 -0.147 0.000 2.253 33 A HA 0.740 5.060 4.320 0.001 0.000 0.316 33 A C 0.695 178.275 177.584 -0.007 0.000 1.327 33 A CA -0.645 51.258 52.037 -0.222 0.000 0.917 33 A CB 0.228 18.811 19.000 -0.695 0.000 1.162 33 A HN 0.913 nan 8.150 nan 0.000 0.535 34 G N 0.241 109.142 108.800 0.168 0.000 2.488 34 G HA2 0.504 4.464 3.960 0.001 0.000 0.318 34 G HA3 0.504 4.464 3.960 0.001 0.000 0.318 34 G C 0.968 175.987 174.900 0.197 0.000 1.188 34 G CA 0.048 45.229 45.100 0.136 0.000 0.944 34 G HN 1.192 nan 8.290 nan 0.000 0.495 35 A N 0.046 122.930 122.820 0.107 0.000 2.067 35 A HA -0.018 4.302 4.320 0.001 0.000 0.219 35 A C 1.761 179.366 177.584 0.034 0.000 1.158 35 A CA 1.968 54.056 52.037 0.085 0.000 0.661 35 A CB -0.252 18.776 19.000 0.047 0.000 0.801 35 A HN 0.618 nan 8.150 nan 0.000 0.452 36 D N -2.162 118.253 120.400 0.024 0.000 2.349 36 D HA 0.263 4.904 4.640 0.001 0.000 0.224 36 D C 1.155 177.398 176.300 -0.094 0.000 1.029 36 D CA 0.858 54.844 54.000 -0.024 0.000 0.879 36 D CB -0.543 40.253 40.800 -0.006 0.000 0.906 36 D HN 0.723 nan 8.370 nan 0.000 0.528 37 G N -0.672 108.027 108.800 -0.168 0.000 2.176 37 G HA2 -0.103 3.857 3.960 0.001 0.000 0.232 37 G HA3 -0.103 3.857 3.960 0.001 0.000 0.232 37 G C 0.401 175.247 174.900 -0.088 0.000 0.986 37 G CA 0.004 44.819 45.100 -0.475 0.000 0.643 37 G HN 0.790 nan 8.290 nan 0.000 0.522 38 A N 0.133 123.024 122.820 0.119 0.000 2.354 38 A HA 0.792 5.113 4.320 0.001 0.000 0.269 38 A C 0.226 177.949 177.584 0.231 0.000 1.109 38 A CA -0.076 52.050 52.037 0.148 0.000 0.800 38 A CB 0.551 19.599 19.000 0.080 0.000 1.045 38 A HN 0.839 nan 8.150 nan 0.000 0.489 39 L N 1.866 123.179 121.223 0.149 0.000 2.341 39 L HA 0.578 4.918 4.340 0.001 0.000 0.278 39 L C -0.383 176.486 176.870 -0.002 0.000 1.005 39 L CA -0.280 54.590 54.840 0.049 0.000 0.818 39 L CB 2.209 44.280 42.059 0.020 0.000 1.259 39 L HN 0.714 nan 8.230 nan 0.000 0.418 40 T N 1.682 116.214 114.554 -0.037 0.000 2.921 40 T HA 0.789 5.139 4.350 0.001 0.000 0.297 40 T C -0.017 174.646 174.700 -0.062 0.000 1.013 40 T CA -0.519 61.557 62.100 -0.039 0.000 0.990 40 T CB 2.186 71.045 68.868 -0.015 0.000 1.023 40 T HN 0.923 nan 8.240 nan 0.000 0.447 41 G N 1.401 110.162 108.800 -0.065 0.000 2.450 41 G HA2 0.596 4.557 3.960 0.001 0.000 0.273 41 G HA3 0.596 4.557 3.960 0.001 0.000 0.273 41 G C -1.558 173.324 174.900 -0.031 0.000 1.221 41 G CA -0.550 44.518 45.100 -0.052 0.000 0.900 41 G HN 0.717 nan 8.290 nan 0.000 0.483 42 T N -0.063 114.487 114.554 -0.007 0.000 2.916 42 T HA 0.539 4.889 4.350 0.001 0.000 0.298 42 T C -1.920 172.840 174.700 0.100 0.000 1.031 42 T CA -0.193 61.934 62.100 0.045 0.000 0.993 42 T CB 1.892 70.774 68.868 0.024 0.000 1.045 42 T HN 0.511 nan 8.240 nan 0.000 0.454 43 Y N 2.084 122.414 120.300 0.050 0.000 2.331 43 Y HA 0.501 5.052 4.550 0.001 0.000 0.338 43 Y C 0.130 176.196 175.900 0.278 0.000 0.992 43 Y CA -0.769 57.409 58.100 0.130 0.000 1.121 43 Y CB 1.126 39.614 38.460 0.048 0.000 1.184 43 Y HN 0.627 nan 8.280 nan 0.000 0.469 44 E N 3.104 123.353 120.200 0.081 0.000 2.102 44 E HA 0.189 4.540 4.350 0.001 0.000 0.263 44 E C 0.125 176.865 176.600 0.233 0.000 0.894 44 E CA -0.151 56.360 56.400 0.186 0.000 0.746 44 E CB 0.954 30.680 29.700 0.042 0.000 1.129 44 E HN 0.811 nan 8.360 nan 0.000 0.416 45 S N 2.754 118.742 115.700 0.480 0.000 2.453 45 S HA 0.058 4.529 4.470 0.001 0.000 0.231 45 S C 0.758 175.492 174.600 0.225 0.000 1.005 45 S CA 0.310 58.774 58.200 0.441 0.000 0.949 45 S CB 0.302 63.726 63.200 0.373 0.000 0.774 45 S HN 0.369 nan 8.310 nan 0.000 0.510 46 A N 1.774 124.691 122.820 0.162 0.000 2.363 46 A HA 0.665 4.985 4.320 0.001 0.000 0.296 46 A C -0.195 177.435 177.584 0.076 0.000 1.237 46 A CA -0.696 51.400 52.037 0.099 0.000 0.773 46 A CB 1.136 20.175 19.000 0.065 0.000 1.153 46 A HN 0.263 nan 8.150 nan 0.000 0.473 47 V N 2.377 122.341 119.914 0.082 0.000 2.625 47 V HA 0.278 4.399 4.120 0.001 0.000 0.305 47 V C 1.682 177.803 176.094 0.046 0.000 1.055 47 V CA 2.108 64.453 62.300 0.076 0.000 1.209 47 V CB 0.046 31.935 31.823 0.110 0.000 0.877 47 V HN 2.049 nan 8.190 nan 0.000 0.489 48 G N 3.786 112.605 108.800 0.031 0.000 2.176 48 G HA2 -0.263 3.697 3.960 0.001 0.000 0.253 48 G HA3 -0.263 3.697 3.960 0.001 0.000 0.253 48 G C 0.218 175.116 174.900 -0.005 0.000 0.979 48 G CA 0.223 45.330 45.100 0.012 0.000 0.641 48 G HN 0.856 nan 8.290 nan 0.000 0.530 49 N N 0.733 119.430 118.700 -0.005 0.000 2.609 49 N HA 0.637 5.377 4.740 0.001 0.000 0.234 49 N C 1.275 176.747 175.510 -0.063 0.000 1.001 49 N CA 0.482 53.512 53.050 -0.035 0.000 0.926 49 N CB 0.864 39.336 38.487 -0.026 0.000 1.130 49 N HN 0.497 nan 8.380 nan 0.000 0.510 50 A N 3.226 125.996 122.820 -0.084 0.000 2.186 50 A HA -0.100 4.220 4.320 0.001 0.000 0.219 50 A C 1.352 178.810 177.584 -0.209 0.000 1.159 50 A CA 1.174 53.149 52.037 -0.103 0.000 0.680 50 A CB -0.168 18.788 19.000 -0.074 0.000 0.787 50 A HN 0.798 nan 8.150 nan 0.000 0.467 51 E N -0.044 119.939 120.200 -0.362 0.000 2.479 51 E HA -0.009 4.342 4.350 0.001 0.000 0.193 51 E C 1.155 177.486 176.600 -0.449 0.000 1.049 51 E CA 0.584 56.529 56.400 -0.757 0.000 0.870 51 E CB 0.062 29.084 29.700 -1.129 0.000 0.944 51 E HN 0.663 nan 8.360 nan 0.000 0.492 52 S N 0.726 116.309 115.700 -0.195 0.000 2.583 52 S HA 0.203 4.674 4.470 0.001 0.000 0.239 52 S C 0.305 174.958 174.600 0.089 0.000 0.966 52 S CA -0.686 57.522 58.200 0.013 0.000 0.973 52 S CB 0.060 63.329 63.200 0.114 0.000 0.794 52 S HN 0.006 nan 8.310 nan 0.000 0.463 53 R N 0.929 121.339 120.500 -0.151 0.000 2.346 53 R HA 0.600 4.941 4.340 0.001 0.000 0.311 53 R C -1.495 174.644 176.300 -0.268 0.000 0.983 53 R CA -0.421 55.654 56.100 -0.043 0.000 0.880 53 R CB 0.785 31.067 30.300 -0.030 0.000 1.100 53 R HN 0.361 nan 8.270 nan 0.000 0.453 54 Y N 0.075 120.470 120.300 0.158 0.000 2.545 54 Y HA 0.293 4.843 4.550 0.001 0.000 0.348 54 Y C 0.115 176.030 175.900 0.025 0.000 1.002 54 Y CA -1.237 56.916 58.100 0.088 0.000 1.039 54 Y CB 1.353 39.842 38.460 0.049 0.000 1.271 54 Y HN 0.169 nan 8.280 nan 0.000 0.467 55 V N 3.723 123.718 119.914 0.135 0.000 2.740 55 V HA 0.086 4.206 4.120 0.001 0.000 0.303 55 V C -0.105 175.996 176.094 0.011 0.000 1.054 55 V CA -0.187 62.144 62.300 0.052 0.000 1.106 55 V CB 0.912 32.752 31.823 0.028 0.000 0.957 55 V HN 0.615 nan 8.190 nan 0.000 0.486 56 L N 4.424 125.638 121.223 -0.015 0.000 2.346 56 L HA 0.831 5.171 4.340 0.001 0.000 0.276 56 L C -0.353 176.492 176.870 -0.042 0.000 1.006 56 L CA 0.132 54.937 54.840 -0.057 0.000 0.817 56 L CB 2.257 44.207 42.059 -0.182 0.000 1.272 56 L HN 0.754 nan 8.230 nan 0.000 0.421 57 T N 2.749 117.309 114.554 0.009 0.000 2.923 57 T HA 0.855 5.205 4.350 0.001 0.000 0.311 57 T C -0.556 174.202 174.700 0.096 0.000 1.183 57 T CA 0.157 62.273 62.100 0.026 0.000 1.020 57 T CB 1.665 70.544 68.868 0.019 0.000 1.165 57 T HN 1.022 nan 8.240 nan 0.000 0.482 58 G N 2.633 111.491 108.800 0.097 0.000 2.570 58 G HA2 0.687 4.647 3.960 0.001 0.000 0.310 58 G HA3 0.687 4.647 3.960 0.001 0.000 0.310 58 G C -2.034 172.948 174.900 0.137 0.000 1.266 58 G CA -0.746 44.446 45.100 0.153 0.000 0.825 58 G HN 0.718 nan 8.290 nan 0.000 0.483 59 R N -1.087 119.516 120.500 0.171 0.000 2.707 59 R HA 0.582 4.922 4.340 0.001 0.000 0.272 59 R C -1.701 174.744 176.300 0.241 0.000 1.011 59 R CA -0.640 55.553 56.100 0.156 0.000 0.893 59 R CB 1.656 31.994 30.300 0.063 0.000 1.233 59 R HN 0.916 nan 8.270 nan 0.000 0.464 60 Y N -2.169 118.154 120.300 0.039 0.000 2.615 60 Y HA 0.450 5.000 4.550 0.001 0.000 0.341 60 Y C -0.728 175.192 175.900 0.033 0.000 1.089 60 Y CA -1.624 56.502 58.100 0.042 0.000 1.049 60 Y CB 1.027 39.502 38.460 0.025 0.000 1.296 60 Y HN 0.433 nan 8.280 nan 0.000 0.470 61 D N 1.455 121.859 120.400 0.007 0.000 2.342 61 D HA 0.106 4.747 4.640 0.001 0.000 0.260 61 D C 0.679 176.911 176.300 -0.114 0.000 1.278 61 D CA 0.514 54.470 54.000 -0.074 0.000 0.910 61 D CB 0.814 41.645 40.800 0.051 0.000 1.079 61 D HN 0.690 nan 8.370 nan 0.000 0.496 62 S N 2.169 117.659 115.700 -0.350 0.000 2.650 62 S HA 0.401 4.872 4.470 0.001 0.000 0.219 62 S C 0.506 175.100 174.600 -0.009 0.000 0.960 62 S CA -0.253 57.831 58.200 -0.193 0.000 0.925 62 S CB 0.119 63.135 63.200 -0.307 0.000 0.775 62 S HN 0.500 nan 8.310 nan 0.000 0.525 63 A N 0.157 122.977 122.820 0.000 0.000 2.520 63 A HA 0.779 5.100 4.320 0.001 0.000 0.298 63 A C 0.366 177.976 177.584 0.045 0.000 1.051 63 A CA -0.259 51.795 52.037 0.029 0.000 0.690 63 A CB 0.762 19.767 19.000 0.008 0.000 1.281 63 A HN 1.578 nan 8.150 nan 0.000 0.402 64 G N 0.945 109.781 108.800 0.060 0.000 2.978 64 G HA2 0.119 4.079 3.960 0.001 0.000 0.686 64 G HA3 0.119 4.079 3.960 0.001 0.000 0.686 64 G C -0.630 174.293 174.900 0.038 0.000 1.288 64 G CA 0.115 45.245 45.100 0.049 0.000 1.026 64 G HN 1.125 nan 8.290 nan 0.000 0.587 65 R N 0.822 121.343 120.500 0.035 0.000 2.584 65 R HA 0.575 4.916 4.340 0.001 0.000 0.276 65 R C 0.565 176.880 176.300 0.024 0.000 1.046 65 R CA -0.333 55.784 56.100 0.028 0.000 0.906 65 R CB 1.894 32.211 30.300 0.028 0.000 1.215 65 R HN 1.106 nan 8.270 nan 0.000 0.449 66 G N 3.913 112.726 108.800 0.020 0.000 3.008 66 G HA2 0.444 4.405 3.960 0.001 0.000 0.272 66 G HA3 0.444 4.405 3.960 0.001 0.000 0.272 66 G C -1.870 173.040 174.900 0.017 0.000 0.764 66 G CA -0.259 44.852 45.100 0.018 0.000 2.029 66 G HN 0.500 nan 8.290 nan 0.000 0.587 67 P HA 0.407 nan 4.420 nan 0.000 0.404 67 P C -0.082 177.234 177.300 0.027 0.000 1.380 67 P CA 0.136 63.252 63.100 0.026 0.000 1.468 67 P CB 1.327 33.041 31.700 0.023 0.000 3.163 68 G N 0.367 109.186 108.800 0.032 0.000 2.143 68 G HA2 -0.201 3.759 3.960 0.001 0.000 0.248 68 G HA3 -0.201 3.759 3.960 0.001 0.000 0.248 68 G C 0.193 175.111 174.900 0.031 0.000 0.991 68 G CA 0.386 45.504 45.100 0.029 0.000 0.689 68 G HN 0.701 nan 8.290 nan 0.000 0.522 69 S N 0.258 115.981 115.700 0.039 0.000 2.584 69 S HA 0.612 5.082 4.470 0.001 0.000 0.273 69 S C 1.222 175.857 174.600 0.058 0.000 1.311 69 S CA 0.105 58.331 58.200 0.043 0.000 1.034 69 S CB 1.334 64.561 63.200 0.045 0.000 0.939 69 S HN 1.215 nan 8.310 nan 0.000 0.513 70 G N 1.342 110.176 108.800 0.055 0.000 2.716 70 G HA2 0.307 4.267 3.960 0.001 0.000 0.251 70 G HA3 0.307 4.267 3.960 0.001 0.000 0.251 70 G C -0.534 174.445 174.900 0.131 0.000 1.224 70 G CA -0.323 44.822 45.100 0.076 0.000 0.891 70 G HN 0.587 nan 8.290 nan 0.000 0.561 71 T N 0.864 115.543 114.554 0.208 0.000 2.770 71 T HA 0.555 4.905 4.350 0.001 0.000 0.297 71 T C 0.594 175.425 174.700 0.217 0.000 0.997 71 T CA 0.031 62.276 62.100 0.241 0.000 0.949 71 T CB 1.115 70.190 68.868 0.344 0.000 0.941 71 T HN 0.831 nan 8.240 nan 0.000 0.457 72 A N 3.970 126.889 122.820 0.166 0.000 2.445 72 A HA 0.675 4.995 4.320 0.001 0.000 0.242 72 A C -0.238 177.456 177.584 0.183 0.000 1.075 72 A CA -0.273 51.852 52.037 0.146 0.000 0.777 72 A CB -0.254 18.806 19.000 0.099 0.000 1.013 72 A HN 0.801 nan 8.150 nan 0.000 0.493 73 L N -1.199 120.132 121.223 0.179 0.000 2.720 73 L HA 1.002 5.343 4.340 0.001 0.000 0.261 73 L C -0.230 176.749 176.870 0.183 0.000 1.046 73 L CA -0.095 54.878 54.840 0.221 0.000 0.886 73 L CB 1.067 43.289 42.059 0.272 0.000 1.493 73 L HN 1.252 nan 8.230 nan 0.000 0.407 74 G N -1.128 107.801 108.800 0.214 0.000 2.698 74 G HA2 0.707 4.667 3.960 0.001 0.000 0.293 74 G HA3 0.707 4.667 3.960 0.001 0.000 0.293 74 G C -2.395 172.664 174.900 0.265 0.000 1.437 74 G CA -0.093 45.080 45.100 0.121 0.000 0.852 74 G HN 1.472 nan 8.290 nan 0.000 0.499 75 W N -0.512 120.809 121.300 0.035 0.000 3.025 75 W HA 0.807 5.467 4.660 0.001 0.000 0.343 75 W C -1.063 175.499 176.519 0.072 0.000 1.246 75 W CA -1.255 56.075 57.345 -0.025 0.000 1.178 75 W CB 1.006 30.348 29.460 -0.196 0.000 1.463 75 W HN 0.601 nan 8.180 nan 0.000 0.578 76 T N 1.676 116.361 114.554 0.219 0.000 2.876 76 T HA 0.630 4.980 4.350 0.001 0.000 0.289 76 T C -1.455 173.287 174.700 0.069 0.000 1.014 76 T CA -0.655 61.496 62.100 0.085 0.000 0.986 76 T CB 1.854 70.717 68.868 -0.007 0.000 1.021 76 T HN 0.442 nan 8.240 nan 0.000 0.458 77 V N 2.115 121.965 119.914 -0.107 0.000 2.483 77 V HA 0.712 4.833 4.120 0.001 0.000 0.297 77 V C 0.047 175.722 176.094 -0.698 0.000 1.027 77 V CA -1.033 60.997 62.300 -0.450 0.000 0.855 77 V CB 1.500 32.837 31.823 -0.811 0.000 0.995 77 V HN 1.121 nan 8.190 nan 0.000 0.424 78 A N 4.061 126.603 122.820 -0.464 0.000 2.328 78 A HA 0.529 4.849 4.320 0.001 0.000 0.284 78 A C -0.463 176.858 177.584 -0.438 0.000 1.160 78 A CA -0.342 51.464 52.037 -0.385 0.000 0.818 78 A CB 0.162 19.077 19.000 -0.141 0.000 1.087 78 A HN 0.943 nan 8.150 nan 0.000 0.504 79 W N 2.629 123.822 121.300 -0.177 0.000 1.496 79 W HA 0.340 5.001 4.660 0.001 0.000 0.422 79 W C 0.736 177.245 176.519 -0.017 0.000 0.638 79 W CA -0.067 57.074 57.345 -0.340 0.000 2.105 79 W CB 0.165 29.391 29.460 -0.390 0.000 1.639 79 W HN 0.598 nan 8.180 nan 0.000 0.304 80 K N 2.982 123.570 120.400 0.314 0.000 2.426 80 K HA 0.249 4.569 4.320 0.001 0.000 0.254 80 K C -0.424 176.377 176.600 0.336 0.000 0.936 80 K CA -0.472 55.985 56.287 0.283 0.000 0.801 80 K CB 0.805 33.366 32.500 0.102 0.000 1.139 80 K HN 0.211 nan 8.250 nan 0.000 0.424 81 N N 1.637 120.476 118.700 0.232 0.000 3.418 81 N HA 0.179 4.920 4.740 0.001 0.000 0.316 81 N C -0.233 175.309 175.510 0.054 0.000 1.601 81 N CA -0.720 52.362 53.050 0.054 0.000 0.805 81 N CB 0.072 38.431 38.487 -0.213 0.000 1.873 81 N HN 0.368 nan 8.380 nan 0.000 0.615 82 N N -1.136 117.583 118.700 0.032 0.000 2.521 82 N HA 0.034 4.775 4.740 0.001 0.000 0.188 82 N C -0.131 175.252 175.510 -0.212 0.000 1.146 82 N CA 0.687 53.681 53.050 -0.094 0.000 0.893 82 N CB -0.016 38.355 38.487 -0.193 0.000 0.975 82 N HN 0.469 nan 8.380 nan 0.000 0.451 83 Y N -0.587 119.700 120.300 -0.021 0.000 2.430 83 Y HA 0.303 4.854 4.550 0.001 0.000 0.254 83 Y C 0.728 176.652 175.900 0.039 0.000 1.088 83 Y CA -0.339 57.763 58.100 0.003 0.000 1.267 83 Y CB 0.826 39.278 38.460 -0.013 0.000 1.204 83 Y HN -0.171 nan 8.280 nan 0.000 0.515 84 R N 0.757 121.390 120.500 0.221 0.000 2.626 84 R HA 0.428 4.769 4.340 0.001 0.000 0.274 84 R C -2.067 174.331 176.300 0.163 0.000 1.031 84 R CA -0.517 55.706 56.100 0.204 0.000 0.898 84 R CB 0.976 31.455 30.300 0.299 0.000 1.222 84 R HN -0.093 nan 8.270 nan 0.000 0.455 85 N N 2.478 121.198 118.700 0.034 0.000 2.577 85 N HA 0.354 5.095 4.740 0.001 0.000 0.275 85 N C -0.910 174.412 175.510 -0.313 0.000 1.091 85 N CA -0.136 52.820 53.050 -0.157 0.000 0.843 85 N CB 1.963 40.267 38.487 -0.305 0.000 1.295 85 N HN 0.683 nan 8.380 nan 0.000 0.530 86 A N 2.208 124.950 122.820 -0.130 0.000 2.251 86 A HA 0.112 4.432 4.320 0.001 0.000 0.209 86 A C 0.142 177.723 177.584 -0.004 0.000 1.187 86 A CA 0.087 52.089 52.037 -0.058 0.000 0.823 86 A CB -0.584 18.388 19.000 -0.046 0.000 0.846 86 A HN 0.805 nan 8.150 nan 0.000 0.486 87 H N -0.149 118.971 119.070 0.084 0.000 2.692 87 H HA -0.133 4.423 4.556 0.001 0.000 0.316 87 H C -0.405 174.951 175.328 0.047 0.000 1.176 87 H CA 0.978 57.059 56.048 0.054 0.000 1.142 87 H CB -2.058 27.723 29.762 0.030 0.000 1.475 87 H HN 0.472 nan 8.280 nan 0.000 0.423 88 S N -1.151 114.626 115.700 0.128 0.000 2.588 88 S HA 0.862 5.332 4.470 0.001 0.000 0.269 88 S C -0.629 174.049 174.600 0.130 0.000 1.157 88 S CA -0.293 57.985 58.200 0.130 0.000 0.824 88 S CB 2.951 66.235 63.200 0.140 0.000 1.126 88 S HN 0.673 nan 8.310 nan 0.000 0.464 89 A N 0.979 123.835 122.820 0.059 0.000 2.520 89 A HA 0.807 5.128 4.320 0.001 0.000 0.298 89 A C -0.811 176.704 177.584 -0.115 0.000 1.051 89 A CA -0.623 51.349 52.037 -0.109 0.000 0.690 89 A CB 1.540 20.459 19.000 -0.135 0.000 1.281 89 A HN 0.542 nan 8.150 nan 0.000 0.402 90 T N 2.151 116.540 114.554 -0.275 0.000 2.824 90 T HA 0.685 5.035 4.350 0.001 0.000 0.280 90 T C 0.107 174.518 174.700 -0.483 0.000 0.995 90 T CA 0.003 61.832 62.100 -0.452 0.000 1.009 90 T CB 1.221 69.570 68.868 -0.866 0.000 0.955 90 T HN 0.999 nan 8.240 nan 0.000 0.452 91 T N 0.389 114.684 114.554 -0.433 0.000 2.829 91 T HA 0.612 4.962 4.350 0.001 0.000 0.280 91 T C -0.967 173.489 174.700 -0.407 0.000 0.999 91 T CA -0.909 61.010 62.100 -0.303 0.000 0.983 91 T CB 1.131 69.903 68.868 -0.160 0.000 0.968 91 T HN 0.554 nan 8.240 nan 0.000 0.446 92 W N 1.648 122.591 121.300 -0.596 0.000 2.529 92 W HA 0.581 5.242 4.660 0.001 0.000 0.321 92 W C 0.054 176.245 176.519 -0.546 0.000 1.047 92 W CA -0.909 56.063 57.345 -0.621 0.000 1.216 92 W CB 2.230 30.933 29.460 -1.263 0.000 1.357 92 W HN 0.708 nan 8.180 nan 0.000 0.489 93 S N 1.847 117.510 115.700 -0.062 0.000 2.502 93 S HA 0.879 5.349 4.470 0.001 0.000 0.304 93 S C -0.149 174.476 174.600 0.042 0.000 1.097 93 S CA -0.061 58.124 58.200 -0.025 0.000 1.045 93 S CB 1.333 64.523 63.200 -0.016 0.000 1.019 93 S HN 0.751 nan 8.310 nan 0.000 0.481 94 G N 2.632 111.478 108.800 0.075 0.000 2.494 94 G HA2 0.561 4.521 3.960 0.001 0.000 0.308 94 G HA3 0.561 4.521 3.960 0.001 0.000 0.308 94 G C -2.124 172.860 174.900 0.140 0.000 1.263 94 G CA -0.698 44.476 45.100 0.125 0.000 0.840 94 G HN 0.882 nan 8.290 nan 0.000 0.479 95 Q N -1.242 118.650 119.800 0.154 0.000 2.345 95 Q HA 0.595 4.935 4.340 0.001 0.000 0.275 95 Q C -1.919 174.184 176.000 0.171 0.000 1.063 95 Q CA -1.055 54.843 55.803 0.159 0.000 0.819 95 Q CB 2.594 31.403 28.738 0.118 0.000 1.356 95 Q HN 0.733 nan 8.270 nan 0.000 0.418 96 Y N 2.027 122.358 120.300 0.052 0.000 2.316 96 Y HA 0.516 5.067 4.550 0.001 0.000 0.331 96 Y C -1.361 174.581 175.900 0.071 0.000 1.083 96 Y CA -0.340 57.773 58.100 0.021 0.000 1.206 96 Y CB 1.192 39.650 38.460 -0.002 0.000 1.195 96 Y HN 0.514 nan 8.280 nan 0.000 0.497 97 V N 7.327 126.904 119.914 -0.561 0.000 2.487 97 V HA 0.580 4.700 4.120 0.001 0.000 0.298 97 V C 0.565 176.194 176.094 -0.775 0.000 1.028 97 V CA -0.291 61.712 62.300 -0.495 0.000 0.860 97 V CB 1.031 32.752 31.823 -0.170 0.000 0.991 97 V HN 1.067 nan 8.190 nan 0.000 0.427 98 G N 2.325 110.755 108.800 -0.618 0.000 2.543 98 G HA2 0.773 4.733 3.960 0.001 0.000 0.267 98 G HA3 0.773 4.733 3.960 0.001 0.000 0.267 98 G C 0.299 175.151 174.900 -0.080 0.000 1.406 98 G CA 0.076 44.990 45.100 -0.310 0.000 1.048 98 G HN 1.623 nan 8.290 nan 0.000 0.548 99 G N -2.342 106.468 108.800 0.017 0.000 2.526 99 G HA2 0.340 4.301 3.960 0.001 0.000 0.250 99 G HA3 0.340 4.301 3.960 0.001 0.000 0.250 99 G C 1.065 175.983 174.900 0.029 0.000 1.289 99 G CA 0.642 45.754 45.100 0.021 0.000 0.947 99 G HN 1.703 nan 8.290 nan 0.000 0.517 100 A N -0.603 122.230 122.820 0.022 0.000 1.933 100 A HA 0.210 4.530 4.320 0.001 0.000 0.218 100 A C 1.437 179.037 177.584 0.026 0.000 1.175 100 A CA 2.377 54.426 52.037 0.020 0.000 0.628 100 A CB -0.383 18.626 19.000 0.015 0.000 0.814 100 A HN 1.051 nan 8.150 nan 0.000 0.444 101 E N 0.453 120.671 120.200 0.031 0.000 2.698 101 E HA 0.562 4.912 4.350 0.001 0.000 0.242 101 E C -0.084 176.558 176.600 0.070 0.000 1.243 101 E CA 0.080 56.508 56.400 0.047 0.000 1.483 101 E CB 0.300 30.024 29.700 0.039 0.000 1.495 101 E HN 0.472 nan 8.360 nan 0.000 0.440 102 A N 2.799 125.675 122.820 0.093 0.000 2.498 102 A HA 0.400 4.721 4.320 0.001 0.000 0.239 102 A C 0.424 178.200 177.584 0.320 0.000 1.068 102 A CA -0.032 52.100 52.037 0.159 0.000 0.766 102 A CB 0.177 19.334 19.000 0.261 0.000 1.003 102 A HN 0.582 nan 8.150 nan 0.000 0.497 103 R N 0.781 121.455 120.500 0.289 0.000 2.716 103 R HA 0.678 5.018 4.340 0.001 0.000 0.271 103 R C -1.941 174.435 176.300 0.126 0.000 1.028 103 R CA -0.880 55.432 56.100 0.353 0.000 0.883 103 R CB 1.088 31.528 30.300 0.233 0.000 1.250 103 R HN 0.439 nan 8.270 nan 0.000 0.465 104 I N 1.847 122.479 120.570 0.103 0.000 2.411 104 I HA 0.290 4.460 4.170 0.001 0.000 0.284 104 I C -0.870 175.424 176.117 0.294 0.000 1.012 104 I CA -0.852 60.503 61.300 0.091 0.000 1.119 104 I CB 1.786 39.711 38.000 -0.125 0.000 1.261 104 I HN 0.580 nan 8.210 nan 0.000 0.448 105 N N 4.519 123.353 118.700 0.224 0.000 2.434 105 N HA 0.467 5.207 4.740 0.001 0.000 0.272 105 N C -0.366 175.298 175.510 0.256 0.000 1.040 105 N CA -0.312 52.875 53.050 0.227 0.000 0.956 105 N CB 1.390 39.962 38.487 0.141 0.000 1.108 105 N HN 0.618 nan 8.380 nan 0.000 0.481 106 T N -0.950 113.797 114.554 0.321 0.000 2.896 106 T HA 0.385 4.736 4.350 0.001 0.000 0.297 106 T C -1.062 173.798 174.700 0.266 0.000 1.108 106 T CA -1.025 61.271 62.100 0.325 0.000 1.004 106 T CB 1.827 71.017 68.868 0.536 0.000 1.159 106 T HN 0.198 nan 8.240 nan 0.000 0.499 107 Q N 1.147 121.047 119.800 0.165 0.000 2.345 107 Q HA 0.482 4.822 4.340 0.001 0.000 0.268 107 Q C -1.018 174.996 176.000 0.023 0.000 1.054 107 Q CA -0.809 55.014 55.803 0.034 0.000 0.835 107 Q CB 2.694 31.406 28.738 -0.043 0.000 1.339 107 Q HN 0.899 nan 8.270 nan 0.000 0.447 108 W N 1.575 122.784 121.300 -0.152 0.000 2.962 108 W HA 0.724 5.384 4.660 0.001 0.000 0.341 108 W C -2.007 174.331 176.519 -0.302 0.000 1.155 108 W CA -1.039 56.068 57.345 -0.396 0.000 1.165 108 W CB 0.798 29.764 29.460 -0.823 0.000 1.435 108 W HN 0.410 nan 8.180 nan 0.000 0.546 109 L N 3.634 124.909 121.223 0.086 0.000 2.381 109 L HA 0.461 4.802 4.340 0.001 0.000 0.274 109 L C -0.903 176.021 176.870 0.090 0.000 0.988 109 L CA -1.021 53.868 54.840 0.083 0.000 0.824 109 L CB 1.849 43.889 42.059 -0.031 0.000 1.263 109 L HN 0.310 nan 8.230 nan 0.000 0.410 110 L N 2.880 124.211 121.223 0.180 0.000 2.316 110 L HA 0.603 4.944 4.340 0.001 0.000 0.280 110 L C -0.445 176.439 176.870 0.023 0.000 1.006 110 L CA 0.319 55.182 54.840 0.039 0.000 0.836 110 L CB 1.668 43.730 42.059 0.005 0.000 1.221 110 L HN 0.477 nan 8.230 nan 0.000 0.418 111 T N 3.263 117.813 114.554 -0.006 0.000 2.794 111 T HA 0.597 4.947 4.350 0.001 0.000 0.280 111 T C -0.224 174.477 174.700 0.002 0.000 0.987 111 T CA -0.399 61.694 62.100 -0.012 0.000 0.993 111 T CB 1.190 70.046 68.868 -0.020 0.000 0.939 111 T HN 0.667 nan 8.240 nan 0.000 0.449 112 S N 1.394 117.089 115.700 -0.009 0.000 2.549 112 S HA 0.658 5.128 4.470 0.001 0.000 0.297 112 S C 0.708 175.309 174.600 0.001 0.000 1.115 112 S CA -0.929 57.276 58.200 0.010 0.000 1.059 112 S CB 1.491 64.687 63.200 -0.007 0.000 1.046 112 S HN 0.909 nan 8.310 nan 0.000 0.506 113 G N 1.762 110.580 108.800 0.030 0.000 2.398 113 G HA2 0.459 4.420 3.960 0.001 0.000 0.246 113 G HA3 0.459 4.420 3.960 0.001 0.000 0.246 113 G C 0.041 174.928 174.900 -0.021 0.000 1.289 113 G CA -0.173 44.931 45.100 0.007 0.000 0.869 113 G HN 0.733 nan 8.290 nan 0.000 0.543 114 T N -1.464 113.071 114.554 -0.032 0.000 2.865 114 T HA 0.710 5.061 4.350 0.001 0.000 0.294 114 T C 0.435 175.117 174.700 -0.031 0.000 1.119 114 T CA -0.213 61.859 62.100 -0.046 0.000 1.007 114 T CB 1.389 70.212 68.868 -0.075 0.000 1.225 114 T HN 0.826 nan 8.240 nan 0.000 0.515 115 T N -0.748 113.790 114.554 -0.025 0.000 2.766 115 T HA 0.306 4.657 4.350 0.001 0.000 0.295 115 T C 1.159 175.864 174.700 0.008 0.000 1.024 115 T CA -0.406 61.690 62.100 -0.007 0.000 1.018 115 T CB 0.352 69.221 68.868 0.002 0.000 1.002 115 T HN 0.733 nan 8.240 nan 0.000 0.532 116 E N 0.755 120.967 120.200 0.020 0.000 2.085 116 E HA -0.177 4.174 4.350 0.001 0.000 0.194 116 E C 2.446 179.088 176.600 0.071 0.000 0.994 116 E CA 1.263 57.685 56.400 0.038 0.000 0.801 116 E CB -0.461 29.258 29.700 0.032 0.000 0.743 116 E HN 0.815 nan 8.360 nan 0.000 0.453 117 A N 0.904 123.768 122.820 0.073 0.000 2.070 117 A HA -0.166 4.154 4.320 0.001 0.000 0.220 117 A C 1.451 179.158 177.584 0.205 0.000 1.159 117 A CA 1.401 53.512 52.037 0.123 0.000 0.656 117 A CB -0.372 18.685 19.000 0.096 0.000 0.800 117 A HN 0.226 nan 8.150 nan 0.000 0.453 118 N N -0.985 117.773 118.700 0.096 0.000 2.203 118 N HA 0.328 5.068 4.740 0.001 0.000 0.207 118 N C 1.381 176.781 175.510 -0.182 0.000 1.130 118 N CA 0.375 53.408 53.050 -0.029 0.000 0.861 118 N CB 0.256 38.692 38.487 -0.085 0.000 1.005 118 N HN 0.408 nan 8.380 nan 0.000 0.507 119 A N 1.625 124.440 122.820 -0.008 0.000 1.972 119 A HA -0.152 4.168 4.320 0.001 0.000 0.219 119 A C 1.861 179.415 177.584 -0.049 0.000 1.169 119 A CA 0.895 52.916 52.037 -0.027 0.000 0.635 119 A CB -0.845 18.178 19.000 0.039 0.000 0.810 119 A HN 0.712 nan 8.150 nan 0.000 0.446 120 W N 1.319 122.617 121.300 -0.003 0.000 2.364 120 W HA -0.148 4.513 4.660 0.001 0.000 0.281 120 W C 0.838 177.354 176.519 -0.004 0.000 1.219 120 W CA 1.296 58.638 57.345 -0.005 0.000 1.220 120 W CB -0.522 28.935 29.460 -0.005 0.000 1.127 120 W HN 0.507 nan 8.180 nan 0.000 0.556 121 K N 1.328 121.081 120.400 -1.078 0.000 2.699 121 K HA 0.282 4.602 4.320 0.001 0.000 0.210 121 K C 1.114 177.425 176.600 -0.483 0.000 1.076 121 K CA 0.519 56.205 56.287 -1.001 0.000 1.109 121 K CB -0.053 31.428 32.500 -1.698 0.000 0.862 121 K HN -0.033 nan 8.250 nan 0.000 0.470 122 S N -0.550 114.974 115.700 -0.294 0.000 2.496 122 S HA 0.010 4.480 4.470 0.001 0.000 0.224 122 S C 0.434 174.970 174.600 -0.107 0.000 0.996 122 S CA -0.046 58.052 58.200 -0.169 0.000 0.927 122 S CB -0.045 63.091 63.200 -0.107 0.000 0.774 122 S HN 0.216 nan 8.310 nan 0.000 0.524 123 T N 2.531 117.027 114.554 -0.098 0.000 2.840 123 T HA 0.581 4.931 4.350 0.001 0.000 0.287 123 T C -0.624 174.055 174.700 -0.035 0.000 0.991 123 T CA -0.590 61.482 62.100 -0.046 0.000 0.964 123 T CB 1.405 70.252 68.868 -0.035 0.000 0.954 123 T HN 0.175 nan 8.240 nan 0.000 0.438 124 L N 2.806 124.039 121.223 0.017 0.000 2.379 124 L HA 0.810 5.150 4.340 0.001 0.000 0.269 124 L C -0.070 176.797 176.870 -0.005 0.000 1.084 124 L CA -0.969 53.896 54.840 0.042 0.000 0.802 124 L CB 1.435 43.595 42.059 0.169 0.000 1.175 124 L HN 0.319 nan 8.230 nan 0.000 0.448 125 V N 1.051 120.829 119.914 -0.226 0.000 2.823 125 V HA 0.982 5.103 4.120 0.001 0.000 0.312 125 V C -0.197 175.282 176.094 -1.024 0.000 1.072 125 V CA 0.158 62.145 62.300 -0.521 0.000 0.937 125 V CB 1.813 33.450 31.823 -0.309 0.000 1.013 125 V HN 0.869 nan 8.190 nan 0.000 0.430 126 G N 3.832 111.590 108.800 -1.735 0.000 2.634 126 G HA2 0.695 4.655 3.960 0.001 0.000 0.309 126 G HA3 0.695 4.655 3.960 0.001 0.000 0.309 126 G C -1.563 172.579 174.900 -1.263 0.000 1.299 126 G CA -0.130 43.958 45.100 -1.687 0.000 0.798 126 G HN 1.546 nan 8.290 nan 0.000 0.490 127 H N -1.707 116.943 119.070 -0.699 0.000 2.930 127 H HA 0.812 5.369 4.556 0.001 0.000 0.371 127 H C -1.970 173.490 175.328 0.219 0.000 1.169 127 H CA -0.946 54.995 56.048 -0.179 0.000 1.157 127 H CB 2.826 32.529 29.762 -0.099 0.000 1.789 127 H HN 0.322 nan 8.280 nan 0.000 0.547 128 D N 1.509 122.154 120.400 0.408 0.000 2.879 128 D HA 0.288 4.928 4.640 0.001 0.000 0.236 128 D C -0.804 175.589 176.300 0.155 0.000 1.171 128 D CA -0.498 53.650 54.000 0.246 0.000 0.868 128 D CB 2.668 43.627 40.800 0.266 0.000 1.598 128 D HN 0.643 nan 8.370 nan 0.000 0.497 129 T N 2.284 116.858 114.554 0.033 0.000 2.772 129 T HA 0.432 4.783 4.350 0.001 0.000 0.288 129 T C -0.196 174.507 174.700 0.004 0.000 0.994 129 T CA -0.401 61.760 62.100 0.103 0.000 0.951 129 T CB 0.171 69.126 68.868 0.145 0.000 0.933 129 T HN 0.066 nan 8.240 nan 0.000 0.447 130 F N 2.616 122.759 119.950 0.322 0.000 2.421 130 F HA 0.566 5.093 4.527 0.001 0.000 0.337 130 F C 1.266 177.355 175.800 0.481 0.000 1.105 130 F CA -0.723 57.507 58.000 0.384 0.000 1.049 130 F CB 1.563 40.777 39.000 0.357 0.000 1.139 130 F HN 0.497 nan 8.300 nan 0.000 0.479 131 T N -1.160 113.800 114.554 0.676 0.000 2.916 131 T HA 0.396 4.746 4.350 0.001 0.000 0.292 131 T C 0.503 175.429 174.700 0.377 0.000 1.064 131 T CA -1.045 61.384 62.100 0.547 0.000 1.011 131 T CB 2.110 71.157 68.868 0.298 0.000 1.152 131 T HN 0.505 nan 8.240 nan 0.000 0.510 132 K N -0.188 120.231 120.400 0.033 0.000 2.365 132 K HA 0.277 4.597 4.320 0.001 0.000 0.197 132 K C 0.152 176.758 176.600 0.009 0.000 1.042 132 K CA 0.347 56.468 56.287 -0.277 0.000 0.987 132 K CB 0.231 32.480 32.500 -0.418 0.000 0.779 132 K HN 0.376 nan 8.250 nan 0.000 0.484 133 V N 1.598 121.534 119.914 0.036 0.000 2.962 133 V HA 0.247 4.368 4.120 0.001 0.000 0.313 133 V C -1.032 174.992 176.094 -0.117 0.000 1.099 133 V CA -0.975 61.276 62.300 -0.081 0.000 0.971 133 V CB 2.410 34.190 31.823 -0.072 0.000 1.028 133 V HN 0.189 nan 8.190 nan 0.000 0.430 134 K N 2.338 122.567 120.400 -0.285 0.000 2.482 134 K HA 0.804 5.124 4.320 0.001 0.000 0.257 134 K C -3.095 173.395 176.600 -0.184 0.000 0.969 134 K CA -1.948 54.207 56.287 -0.220 0.000 0.842 134 K CB 1.263 33.575 32.500 -0.313 0.000 1.359 134 K HN 0.320 nan 8.250 nan 0.000 0.441 135 P HA 0.012 nan 4.420 nan 0.000 0.264 135 P C -1.082 176.150 177.300 -0.113 0.000 1.183 135 P CA -0.053 62.994 63.100 -0.089 0.000 0.763 135 P CB 0.594 32.262 31.700 -0.053 0.000 0.807 136 S N 0.753 116.394 115.700 -0.098 0.000 2.579 136 S HA 0.895 5.365 4.470 0.001 0.000 0.272 136 S C -1.328 173.233 174.600 -0.064 0.000 1.141 136 S CA -0.837 57.306 58.200 -0.096 0.000 0.843 136 S CB 2.148 65.274 63.200 -0.123 0.000 1.122 136 S HN 0.580 nan 8.310 nan 0.000 0.468 137 A N 0.731 123.520 122.820 -0.053 0.000 2.539 137 A HA 0.942 5.263 4.320 0.001 0.000 0.296 137 A C 0.017 177.581 177.584 -0.033 0.000 1.073 137 A CA -0.539 51.475 52.037 -0.038 0.000 0.700 137 A CB 1.055 20.037 19.000 -0.030 0.000 1.296 137 A HN 1.943 nan 8.150 nan 0.000 0.405 138 A N 0.993 123.796 122.820 -0.028 0.000 2.448 138 A HA 0.569 4.890 4.320 0.001 0.000 0.239 138 A C 0.884 178.456 177.584 -0.019 0.000 1.080 138 A CA 0.388 52.411 52.037 -0.023 0.000 0.779 138 A CB -0.271 18.717 19.000 -0.020 0.000 1.026 138 A HN 1.139 nan 8.150 nan 0.000 0.499 139 S N 0.000 115.690 115.700 -0.017 0.000 2.498 139 S HA 0.000 4.470 4.470 0.001 0.000 0.327 139 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 139 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 139 S HN 0.000 nan 8.310 nan 0.000 0.517