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 1sjz_1_A DATA FIRST_RESID 3 DATA SEQUENCE NITIYHNPAX GTSRNTLEMI RNSGTEPTII LYLENPPSRD ELVKLIADMG DATA SEQUENCE ISVRALLKKN VEPYEQLGLA EDKFTDDQLI DFMLQHPILI NRPIVVTPLG DATA SEQUENCE TRLCRPSEVV LDILQDAQKG AFTKEDGEKV VDEAGKRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.502 175.510 -0.013 0.000 1.280 3 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 3 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 4 I N 1.419 121.977 120.570 -0.021 0.000 2.509 4 I HA 0.469 4.639 4.170 0.000 0.000 0.293 4 I C -0.276 175.818 176.117 -0.037 0.000 1.020 4 I CA -0.610 60.676 61.300 -0.023 0.000 1.088 4 I CB 2.307 40.290 38.000 -0.028 0.000 1.267 4 I HN 0.212 nan 8.210 nan 0.000 0.430 5 T N 6.502 121.036 114.554 -0.033 0.000 2.841 5 T HA 0.591 4.941 4.350 0.000 0.000 0.283 5 T C -0.712 173.949 174.700 -0.066 0.000 1.000 5 T CA -0.406 61.647 62.100 -0.079 0.000 0.977 5 T CB 1.893 70.707 68.868 -0.090 0.000 0.979 5 T HN 0.439 nan 8.240 nan 0.000 0.446 6 I N 2.587 123.085 120.570 -0.119 0.000 2.466 6 I HA 0.466 4.636 4.170 0.000 0.000 0.289 6 I C -1.418 174.647 176.117 -0.086 0.000 1.026 6 I CA -1.183 60.098 61.300 -0.031 0.000 1.078 6 I CB 1.269 39.260 38.000 -0.015 0.000 1.249 6 I HN 0.620 nan 8.210 nan 0.000 0.429 7 Y N 6.936 127.288 120.300 0.087 0.000 2.556 7 Y HA 0.271 4.821 4.550 0.000 0.000 0.352 7 Y C -0.061 176.002 175.900 0.272 0.000 1.006 7 Y CA -0.020 58.170 58.100 0.150 0.000 1.277 7 Y CB -0.161 38.287 38.460 -0.020 0.000 1.136 7 Y HN 0.512 nan 8.280 nan 0.000 0.523 8 H N 2.548 121.816 119.070 0.330 0.000 2.492 8 H HA 0.429 4.985 4.556 0.000 0.000 0.345 8 H C -1.108 174.393 175.328 0.287 0.000 1.136 8 H CA -1.189 55.011 56.048 0.254 0.000 1.202 8 H CB 1.173 31.000 29.762 0.110 0.000 1.524 8 H HN 0.480 nan 8.280 nan 0.000 0.506 9 N N 5.103 123.723 118.700 -0.133 0.000 2.524 9 N HA 0.248 4.989 4.740 0.000 0.000 0.261 9 N C -2.264 172.883 175.510 -0.606 0.000 0.998 9 N CA -2.392 50.480 53.050 -0.297 0.000 0.915 9 N CB 1.775 40.254 38.487 -0.013 0.000 1.187 9 N HN 0.424 nan 8.380 nan 0.000 0.507 10 P HA 0.009 nan 4.420 nan 0.000 0.225 10 P C -0.068 177.148 177.300 -0.139 0.000 1.148 10 P CA 0.710 63.589 63.100 -0.369 0.000 0.779 10 P CB 0.267 31.888 31.700 -0.133 0.000 0.780 14 T N 1.277 115.874 114.554 0.070 0.000 2.720 14 T HA -0.103 4.247 4.350 0.000 0.000 0.268 14 T C 2.484 177.245 174.700 0.102 0.000 1.037 14 T CA 2.167 64.311 62.100 0.074 0.000 1.144 14 T CB -0.212 68.687 68.868 0.052 0.000 0.864 14 T HN 0.288 nan 8.240 nan 0.000 0.444 15 S N 0.385 116.162 115.700 0.128 0.000 2.368 15 S HA -0.049 4.421 4.470 0.000 0.000 0.224 15 S C 2.215 176.992 174.600 0.295 0.000 1.029 15 S CA 0.839 59.172 58.200 0.223 0.000 0.988 15 S CB -0.124 63.206 63.200 0.217 0.000 0.838 15 S HN 0.406 nan 8.310 nan 0.000 0.462 16 R N 1.014 121.673 120.500 0.264 0.000 2.073 16 R HA -0.012 4.328 4.340 0.000 0.000 0.234 16 R C 2.168 178.570 176.300 0.170 0.000 1.134 16 R CA 1.610 57.859 56.100 0.250 0.000 0.952 16 R CB -0.486 29.924 30.300 0.183 0.000 0.850 16 R HN 0.414 nan 8.270 nan 0.000 0.433 17 N N -0.045 118.754 118.700 0.166 0.000 2.104 17 N HA -0.121 4.619 4.740 0.000 0.000 0.190 17 N C 1.710 177.276 175.510 0.094 0.000 1.024 17 N CA 1.703 54.882 53.050 0.215 0.000 0.853 17 N CB -0.444 38.172 38.487 0.216 0.000 1.008 17 N HN 0.201 nan 8.380 nan 0.000 0.424 18 T N 1.954 116.535 114.554 0.044 0.000 2.708 18 T HA -0.107 4.243 4.350 0.000 0.000 0.266 18 T C 1.976 176.638 174.700 -0.064 0.000 1.037 18 T CA 0.615 62.697 62.100 -0.031 0.000 1.146 18 T CB -0.396 68.480 68.868 0.013 0.000 0.865 18 T HN 0.083 nan 8.240 nan 0.000 0.435 19 L N 1.713 122.908 121.223 -0.046 0.000 2.042 19 L HA -0.088 4.252 4.340 0.000 0.000 0.210 19 L C 2.241 179.071 176.870 -0.066 0.000 1.076 19 L CA 1.858 56.628 54.840 -0.116 0.000 0.749 19 L CB -0.712 41.184 42.059 -0.271 0.000 0.893 19 L HN 0.122 nan 8.230 nan 0.000 0.432 20 E N -0.909 119.300 120.200 0.016 0.000 2.208 20 E HA -0.185 4.165 4.350 0.000 0.000 0.193 20 E C 2.231 178.817 176.600 -0.022 0.000 0.988 20 E CA 1.234 57.695 56.400 0.102 0.000 0.828 20 E CB -0.273 29.618 29.700 0.318 0.000 0.763 20 E HN 0.588 nan 8.360 nan 0.000 0.478 21 M N 0.118 119.519 119.600 -0.331 0.000 2.200 21 M HA -0.076 4.404 4.480 0.000 0.000 0.265 21 M C 2.295 178.441 176.300 -0.257 0.000 1.066 21 M CA 0.992 55.934 55.300 -0.596 0.000 1.127 21 M CB -0.178 31.971 32.600 -0.751 0.000 1.379 21 M HN 0.049 nan 8.290 nan 0.000 0.420 22 I N -0.145 120.324 120.570 -0.169 0.000 2.127 22 I HA -0.356 3.814 4.170 0.000 0.000 0.241 22 I C 2.441 178.515 176.117 -0.072 0.000 1.075 22 I CA 1.558 62.795 61.300 -0.105 0.000 1.334 22 I CB -0.489 37.459 38.000 -0.086 0.000 1.040 22 I HN 0.269 nan 8.210 nan 0.000 0.405 23 R N 0.415 120.883 120.500 -0.054 0.000 2.117 23 R HA -0.211 4.129 4.340 0.000 0.000 0.243 23 R C 2.005 178.303 176.300 -0.002 0.000 1.143 23 R CA 1.670 57.758 56.100 -0.021 0.000 0.968 23 R CB -0.684 29.614 30.300 -0.002 0.000 0.863 23 R HN 0.514 nan 8.270 nan 0.000 0.444 24 N N 0.655 119.357 118.700 0.003 0.000 2.550 24 N HA -0.091 4.649 4.740 0.000 0.000 0.186 24 N C 1.095 176.606 175.510 0.002 0.000 1.110 24 N CA 0.831 53.904 53.050 0.038 0.000 0.912 24 N CB 0.209 38.761 38.487 0.108 0.000 0.968 24 N HN 0.181 nan 8.380 nan 0.000 0.448 25 S N -1.165 114.517 115.700 -0.030 0.000 2.575 25 S HA 0.219 4.689 4.470 0.000 0.000 0.215 25 S C 1.238 175.828 174.600 -0.016 0.000 0.966 25 S CA 0.508 58.691 58.200 -0.028 0.000 0.911 25 S CB 0.415 63.587 63.200 -0.046 0.000 0.780 25 S HN 0.361 nan 8.310 nan 0.000 0.514 26 G N 0.652 109.445 108.800 -0.012 0.000 2.144 26 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 26 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 26 G C 0.109 175.002 174.900 -0.013 0.000 0.988 26 G CA 0.215 45.310 45.100 -0.008 0.000 0.659 26 G HN 1.337 nan 8.290 nan 0.000 0.522 27 T N -1.870 112.671 114.554 -0.020 0.000 2.907 27 T HA 0.647 4.997 4.350 0.000 0.000 0.292 27 T C -0.577 174.107 174.700 -0.028 0.000 1.043 27 T CA -0.058 62.029 62.100 -0.022 0.000 1.003 27 T CB 2.550 71.405 68.868 -0.022 0.000 1.084 27 T HN 0.358 nan 8.240 nan 0.000 0.483 28 E N 3.940 124.125 120.200 -0.026 0.000 2.089 28 E HA 0.459 4.809 4.350 0.000 0.000 0.284 28 E C -2.112 174.465 176.600 -0.039 0.000 1.023 28 E CA -1.970 54.411 56.400 -0.032 0.000 0.819 28 E CB 0.691 30.376 29.700 -0.026 0.000 1.076 28 E HN 0.568 nan 8.360 nan 0.000 0.396 29 P HA 0.169 nan 4.420 nan 0.000 0.278 29 P C -0.616 176.648 177.300 -0.060 0.000 1.258 29 P CA -0.611 62.455 63.100 -0.056 0.000 0.811 29 P CB 0.801 32.459 31.700 -0.070 0.000 1.063 30 T N 1.472 115.987 114.554 -0.063 0.000 2.870 30 T HA 0.270 4.620 4.350 0.000 0.000 0.300 30 T C 0.506 175.146 174.700 -0.099 0.000 0.989 30 T CA 0.287 62.344 62.100 -0.073 0.000 1.139 30 T CB -0.342 68.480 68.868 -0.076 0.000 0.920 30 T HN 0.201 nan 8.240 nan 0.000 0.537 31 I N 4.242 124.763 120.570 -0.082 0.000 2.355 31 I HA 0.405 4.575 4.170 0.000 0.000 0.288 31 I C -0.197 175.882 176.117 -0.064 0.000 0.999 31 I CA -0.543 60.714 61.300 -0.072 0.000 1.163 31 I CB 1.175 39.150 38.000 -0.041 0.000 1.316 31 I HN 0.460 nan 8.210 nan 0.000 0.454 32 I N 7.239 127.743 120.570 -0.110 0.000 2.355 32 I HA 0.268 4.438 4.170 0.000 0.000 0.288 32 I C -0.189 175.966 176.117 0.064 0.000 0.999 32 I CA -0.597 60.644 61.300 -0.098 0.000 1.163 32 I CB 1.376 39.173 38.000 -0.339 0.000 1.316 32 I HN 0.367 nan 8.210 nan 0.000 0.454 33 L N 7.452 128.709 121.223 0.057 0.000 2.404 33 L HA 0.052 4.392 4.340 0.000 0.000 0.277 33 L C 1.076 177.952 176.870 0.011 0.000 1.184 33 L CA -0.286 54.570 54.840 0.026 0.000 1.013 33 L CB -0.556 41.491 42.059 -0.021 0.000 1.318 33 L HN 0.690 nan 8.230 nan 0.000 0.435 34 Y N 0.727 121.096 120.300 0.115 0.000 2.403 34 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 34 Y C 1.713 177.668 175.900 0.091 0.000 1.143 34 Y CA 0.579 58.777 58.100 0.163 0.000 1.257 34 Y CB -0.394 38.221 38.460 0.259 0.000 0.984 34 Y HN 0.365 nan 8.280 nan 0.000 0.550 35 L N 1.044 121.886 121.223 -0.636 0.000 2.141 35 L HA -0.152 4.189 4.340 0.000 0.000 0.209 35 L C 2.402 179.191 176.870 -0.134 0.000 1.094 35 L CA 2.024 56.624 54.840 -0.400 0.000 0.763 35 L CB -0.424 41.371 42.059 -0.440 0.000 0.908 35 L HN 0.529 nan 8.230 nan 0.000 0.437 36 E N -1.786 118.355 120.200 -0.099 0.000 2.413 36 E HA 0.044 4.394 4.350 0.000 0.000 0.203 36 E C 0.168 176.770 176.600 0.004 0.000 0.957 36 E CA -0.018 56.358 56.400 -0.039 0.000 0.950 36 E CB 0.263 29.938 29.700 -0.042 0.000 0.957 36 E HN 0.324 nan 8.360 nan 0.000 0.497 37 N N 2.746 121.466 118.700 0.033 0.000 2.757 37 N HA 0.241 4.981 4.740 0.000 0.000 0.296 37 N C -2.629 172.967 175.510 0.142 0.000 1.874 37 N CA -1.100 51.992 53.050 0.070 0.000 0.885 37 N CB 1.401 39.921 38.487 0.056 0.000 1.242 37 N HN 0.187 nan 8.380 nan 0.000 0.488 38 P HA 0.220 nan 4.420 nan 0.000 0.272 38 P C -2.387 175.017 177.300 0.174 0.000 1.240 38 P CA -0.741 62.478 63.100 0.198 0.000 0.791 38 P CB -0.045 31.738 31.700 0.138 0.000 0.978 39 P HA 0.025 nan 4.420 nan 0.000 0.272 39 P C 0.202 177.541 177.300 0.065 0.000 1.240 39 P CA -0.024 63.154 63.100 0.130 0.000 0.791 39 P CB 0.221 31.939 31.700 0.030 0.000 0.978 40 S N 0.491 116.223 115.700 0.053 0.000 2.608 40 S HA 0.137 4.607 4.470 0.000 0.000 0.261 40 S C 1.438 176.044 174.600 0.011 0.000 1.314 40 S CA -0.420 57.797 58.200 0.028 0.000 0.992 40 S CB 0.683 63.899 63.200 0.027 0.000 0.935 40 S HN 0.518 nan 8.310 nan 0.000 0.564 41 R N 0.357 120.858 120.500 0.002 0.000 2.073 41 R HA -0.138 4.203 4.340 0.000 0.000 0.234 41 R C 1.315 177.610 176.300 -0.009 0.000 1.134 41 R CA 2.070 58.165 56.100 -0.008 0.000 0.952 41 R CB -0.645 29.647 30.300 -0.013 0.000 0.850 41 R HN 0.767 nan 8.270 nan 0.000 0.433 42 D N 0.155 120.553 120.400 -0.003 0.000 2.123 42 D HA -0.187 4.453 4.640 0.000 0.000 0.196 42 D C 1.799 178.098 176.300 -0.003 0.000 0.992 42 D CA 1.231 55.229 54.000 -0.002 0.000 0.833 42 D CB -0.195 40.606 40.800 0.003 0.000 0.954 42 D HN 0.241 nan 8.370 nan 0.000 0.455 43 E N 0.587 120.789 120.200 0.005 0.000 2.106 43 E HA -0.125 4.225 4.350 0.000 0.000 0.192 43 E C 1.965 178.546 176.600 -0.031 0.000 0.984 43 E CA 0.356 56.761 56.400 0.007 0.000 0.806 43 E CB -0.406 29.319 29.700 0.042 0.000 0.750 43 E HN 0.175 nan 8.360 nan 0.000 0.458 44 L N -0.318 120.879 121.223 -0.042 0.000 2.056 44 L HA -0.074 4.266 4.340 0.000 0.000 0.207 44 L C 2.242 179.076 176.870 -0.060 0.000 1.078 44 L CA 1.384 56.177 54.840 -0.078 0.000 0.749 44 L CB -0.709 41.313 42.059 -0.062 0.000 0.901 44 L HN 0.064 nan 8.230 nan 0.000 0.433 45 V N 0.109 120.002 119.914 -0.035 0.000 2.392 45 V HA -0.308 3.812 4.120 0.000 0.000 0.249 45 V C 2.682 178.759 176.094 -0.027 0.000 1.059 45 V CA 2.115 64.399 62.300 -0.027 0.000 1.051 45 V CB -0.761 31.052 31.823 -0.017 0.000 0.658 45 V HN 0.540 nan 8.190 nan 0.000 0.455 46 K N -0.159 120.226 120.400 -0.025 0.000 2.103 46 K HA -0.083 4.237 4.320 0.000 0.000 0.204 46 K C 2.157 178.739 176.600 -0.029 0.000 1.052 46 K CA 1.142 57.418 56.287 -0.019 0.000 0.945 46 K CB -0.128 32.368 32.500 -0.007 0.000 0.722 46 K HN 0.393 nan 8.250 nan 0.000 0.443 47 L N 0.996 122.188 121.223 -0.053 0.000 2.042 47 L HA -0.222 4.118 4.340 0.000 0.000 0.210 47 L C 2.414 179.244 176.870 -0.068 0.000 1.076 47 L CA 1.246 56.039 54.840 -0.077 0.000 0.749 47 L CB -0.391 41.569 42.059 -0.166 0.000 0.893 47 L HN 0.209 nan 8.230 nan 0.000 0.432 48 I N -0.313 120.218 120.570 -0.065 0.000 2.142 48 I HA -0.306 3.864 4.170 0.000 0.000 0.240 48 I C 2.831 178.930 176.117 -0.031 0.000 1.078 48 I CA 1.238 62.509 61.300 -0.049 0.000 1.343 48 I CB -0.507 37.469 38.000 -0.040 0.000 1.046 48 I HN 0.211 nan 8.210 nan 0.000 0.405 49 A N 0.633 123.438 122.820 -0.024 0.000 1.873 49 A HA -0.289 4.031 4.320 0.000 0.000 0.218 49 A C 1.960 179.535 177.584 -0.014 0.000 1.193 49 A CA 2.432 54.460 52.037 -0.015 0.000 0.629 49 A CB -0.777 18.215 19.000 -0.012 0.000 0.826 49 A HN 0.373 nan 8.150 nan 0.000 0.447 50 D N -0.639 119.752 120.400 -0.016 0.000 2.178 50 D HA -0.103 4.537 4.640 0.000 0.000 0.201 50 D C 1.904 178.196 176.300 -0.014 0.000 0.980 50 D CA 1.156 55.149 54.000 -0.012 0.000 0.842 50 D CB -0.337 40.458 40.800 -0.008 0.000 0.948 50 D HN 0.491 nan 8.370 nan 0.000 0.472 51 M N -0.692 118.895 119.600 -0.022 0.000 2.476 51 M HA 0.037 4.517 4.480 0.000 0.000 0.262 51 M C 1.174 177.464 176.300 -0.017 0.000 1.079 51 M CA 0.847 56.133 55.300 -0.022 0.000 1.104 51 M CB 0.094 32.673 32.600 -0.035 0.000 1.409 51 M HN 0.099 nan 8.290 nan 0.000 0.467 52 G N 2.708 111.500 108.800 -0.014 0.000 2.225 52 G HA2 -0.255 3.705 3.960 0.000 0.000 0.267 52 G HA3 -0.255 3.705 3.960 0.000 0.000 0.267 52 G C 0.105 175.000 174.900 -0.009 0.000 1.024 52 G CA 0.719 45.814 45.100 -0.009 0.000 0.784 52 G HN 0.646 nan 8.290 nan 0.000 0.507 53 I N -2.626 117.937 120.570 -0.012 0.000 3.023 53 I HA 0.869 5.039 4.170 0.000 0.000 0.312 53 I C 0.666 176.780 176.117 -0.004 0.000 1.056 53 I CA -0.689 60.606 61.300 -0.008 0.000 1.033 53 I CB 1.890 39.883 38.000 -0.012 0.000 1.233 53 I HN 0.286 nan 8.210 nan 0.000 0.462 54 S N 1.815 117.517 115.700 0.003 0.000 2.593 54 S HA 0.221 4.692 4.470 0.000 0.000 0.269 54 S C 0.989 175.596 174.600 0.012 0.000 1.334 54 S CA -0.608 57.599 58.200 0.011 0.000 1.015 54 S CB 1.607 64.819 63.200 0.020 0.000 0.912 54 S HN 0.549 nan 8.310 nan 0.000 0.541 55 V N 2.096 122.021 119.914 0.019 0.000 2.287 55 V HA -0.180 3.940 4.120 0.000 0.000 0.248 55 V C 2.890 179.006 176.094 0.036 0.000 1.053 55 V CA 2.397 64.710 62.300 0.022 0.000 1.027 55 V CB -1.115 30.727 31.823 0.032 0.000 0.646 55 V HN 0.991 nan 8.190 nan 0.000 0.447 56 R N 0.339 120.870 120.500 0.052 0.000 2.120 56 R HA -0.140 4.200 4.340 0.000 0.000 0.234 56 R C 2.180 178.514 176.300 0.056 0.000 1.123 56 R CA 1.505 57.648 56.100 0.071 0.000 0.975 56 R CB -0.418 29.933 30.300 0.084 0.000 0.866 56 R HN 0.490 nan 8.270 nan 0.000 0.446 57 A N 0.720 123.559 122.820 0.032 0.000 2.070 57 A HA -0.124 4.196 4.320 0.000 0.000 0.220 57 A C 1.889 179.473 177.584 0.000 0.000 1.159 57 A CA 0.905 52.951 52.037 0.015 0.000 0.656 57 A CB -0.324 18.680 19.000 0.007 0.000 0.800 57 A HN 0.384 nan 8.150 nan 0.000 0.453 58 L N -0.660 120.562 121.223 -0.002 0.000 2.492 58 L HA 0.284 4.624 4.340 0.000 0.000 0.223 58 L C 0.608 177.470 176.870 -0.013 0.000 1.132 58 L CA 0.485 55.311 54.840 -0.024 0.000 0.850 58 L CB -0.401 41.635 42.059 -0.038 0.000 0.966 58 L HN 0.312 nan 8.230 nan 0.000 0.454 59 L N 1.507 122.745 121.223 0.025 0.000 2.410 59 L HA 0.052 4.392 4.340 0.000 0.000 0.273 59 L C 0.391 177.249 176.870 -0.019 0.000 1.144 59 L CA -0.128 54.747 54.840 0.059 0.000 0.863 59 L CB 0.403 42.567 42.059 0.175 0.000 1.140 59 L HN 0.075 nan 8.230 nan 0.000 0.463 60 K N 4.811 125.189 120.400 -0.037 0.000 2.297 60 K HA 0.214 4.534 4.320 0.000 0.000 0.286 60 K C -0.381 176.007 176.600 -0.354 0.000 1.053 60 K CA -0.197 56.014 56.287 -0.126 0.000 0.940 60 K CB 0.693 33.167 32.500 -0.043 0.000 1.019 60 K HN 0.339 nan 8.250 nan 0.000 0.475 61 K N 2.533 122.611 120.400 -0.538 0.000 2.362 61 K HA 0.166 4.486 4.320 0.000 0.000 0.245 61 K C -0.070 176.249 176.600 -0.469 0.000 1.040 61 K CA -0.328 55.350 56.287 -1.015 0.000 0.961 61 K CB 0.364 32.343 32.500 -0.868 0.000 1.252 61 K HN 0.940 nan 8.250 nan 0.000 0.503 62 N N -1.936 116.566 118.700 -0.330 0.000 2.721 62 N HA -0.179 4.561 4.740 0.000 0.000 0.249 62 N C -1.084 174.384 175.510 -0.071 0.000 1.072 62 N CA 1.145 54.123 53.050 -0.121 0.000 0.710 62 N CB -2.351 36.072 38.487 -0.106 0.000 0.993 62 N HN 0.348 nan 8.380 nan 0.000 0.547 63 V N -5.685 114.204 119.914 -0.040 0.000 2.925 63 V HA 0.542 4.662 4.120 0.000 0.000 0.311 63 V C 1.434 177.539 176.094 0.017 0.000 1.104 63 V CA -0.337 61.959 62.300 -0.007 0.000 0.954 63 V CB 1.791 33.614 31.823 -0.000 0.000 1.022 63 V HN 0.253 nan 8.190 nan 0.000 0.427 64 E N 2.263 122.461 120.200 -0.004 0.000 2.065 64 E HA -0.155 4.195 4.350 0.000 0.000 0.201 64 E C -0.823 175.737 176.600 -0.066 0.000 1.016 64 E CA 2.721 59.106 56.400 -0.024 0.000 0.818 64 E CB -0.600 29.084 29.700 -0.027 0.000 0.749 64 E HN 0.819 nan 8.360 nan 0.000 0.453 65 P HA -0.129 nan 4.420 nan 0.000 0.219 65 P C 0.825 177.984 177.300 -0.236 0.000 1.150 65 P CA 0.998 63.940 63.100 -0.263 0.000 0.814 65 P CB -0.206 31.264 31.700 -0.383 0.000 0.787 66 Y N 1.469 121.635 120.300 -0.223 0.000 2.128 66 Y HA -0.218 4.332 4.550 0.000 0.000 0.284 66 Y C 2.191 177.981 175.900 -0.183 0.000 1.154 66 Y CA 1.830 59.804 58.100 -0.210 0.000 1.149 66 Y CB -0.505 37.876 38.460 -0.130 0.000 0.976 66 Y HN -0.047 nan 8.280 nan 0.000 0.505 67 E N -0.439 119.801 120.200 0.066 0.000 2.047 67 E HA -0.233 4.117 4.350 0.000 0.000 0.191 67 E C 2.173 178.717 176.600 -0.092 0.000 0.987 67 E CA 1.649 58.056 56.400 0.011 0.000 0.799 67 E CB -0.148 29.575 29.700 0.037 0.000 0.752 67 E HN 0.603 nan 8.360 nan 0.000 0.449 68 Q N -0.090 119.637 119.800 -0.121 0.000 2.269 68 Q HA 0.025 4.365 4.340 0.000 0.000 0.201 68 Q C 1.841 177.735 176.000 -0.175 0.000 0.946 68 Q CA 0.522 56.252 55.803 -0.123 0.000 0.877 68 Q CB 0.250 28.923 28.738 -0.109 0.000 0.963 68 Q HN 0.271 nan 8.270 nan 0.000 0.472 69 L N -0.516 120.528 121.223 -0.298 0.000 2.591 69 L HA 0.162 4.502 4.340 0.000 0.000 0.228 69 L C 0.982 177.663 176.870 -0.314 0.000 1.133 69 L CA 0.287 54.895 54.840 -0.386 0.000 0.880 69 L CB -0.039 41.562 42.059 -0.763 0.000 1.033 69 L HN 0.328 nan 8.230 nan 0.000 0.450 70 G N 0.352 108.996 108.800 -0.260 0.000 2.176 70 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 70 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 70 G C 0.732 175.508 174.900 -0.206 0.000 1.024 70 G CA 0.230 45.240 45.100 -0.150 0.000 0.755 70 G HN 0.351 nan 8.290 nan 0.000 0.507 71 L N -0.620 120.221 121.223 -0.636 0.000 2.465 71 L HA 0.087 4.427 4.340 0.000 0.000 0.224 71 L C 3.030 179.559 176.870 -0.568 0.000 1.145 71 L CA 1.058 55.416 54.840 -0.802 0.000 0.834 71 L CB -0.513 40.856 42.059 -1.149 0.000 0.944 71 L HN 0.451 nan 8.230 nan 0.000 0.451 72 A N -0.062 122.443 122.820 -0.525 0.000 2.024 72 A HA -0.136 4.184 4.320 0.000 0.000 0.220 72 A C 1.059 178.661 177.584 0.031 0.000 1.164 72 A CA 0.879 52.863 52.037 -0.088 0.000 0.643 72 A CB -0.320 18.715 19.000 0.058 0.000 0.806 72 A HN 0.421 nan 8.150 nan 0.000 0.451 73 E N 0.428 120.665 120.200 0.062 0.000 2.354 73 E HA 0.138 4.488 4.350 0.000 0.000 0.269 73 E C -0.946 175.730 176.600 0.125 0.000 1.036 73 E CA -0.399 56.051 56.400 0.084 0.000 0.876 73 E CB 0.599 30.334 29.700 0.058 0.000 1.009 73 E HN 0.182 nan 8.360 nan 0.000 0.416 74 D N 2.712 123.142 120.400 0.050 0.000 2.608 74 D HA 0.031 4.671 4.640 0.000 0.000 0.224 74 D C -0.278 175.979 176.300 -0.071 0.000 1.123 74 D CA 0.293 54.318 54.000 0.041 0.000 1.030 74 D CB -0.124 40.693 40.800 0.028 0.000 1.093 74 D HN 0.242 nan 8.370 nan 0.000 0.497 75 K N 1.247 121.504 120.400 -0.238 0.000 2.536 75 K HA 0.171 4.492 4.320 0.000 0.000 0.203 75 K C -0.642 175.448 176.600 -0.850 0.000 1.063 75 K CA -0.293 55.652 56.287 -0.570 0.000 1.063 75 K CB 0.726 32.777 32.500 -0.749 0.000 0.843 75 K HN 0.141 nan 8.250 nan 0.000 0.521 76 F N 1.102 121.073 119.950 0.035 0.000 2.518 76 F HA 0.182 4.709 4.527 0.000 0.000 0.323 76 F C 0.882 176.708 175.800 0.044 0.000 1.129 76 F CA -1.179 56.859 58.000 0.064 0.000 0.920 76 F CB 1.524 40.590 39.000 0.110 0.000 1.160 76 F HN -0.124 nan 8.300 nan 0.000 0.440 77 T N -1.945 112.711 114.554 0.170 0.000 2.813 77 T HA 0.079 4.429 4.350 0.000 0.000 0.297 77 T C 0.785 175.556 174.700 0.119 0.000 1.036 77 T CA -0.556 61.607 62.100 0.104 0.000 1.044 77 T CB 0.839 69.740 68.868 0.056 0.000 0.993 77 T HN 0.497 nan 8.240 nan 0.000 0.535 78 D N 0.299 120.744 120.400 0.075 0.000 2.123 78 D HA -0.102 4.538 4.640 0.000 0.000 0.196 78 D C 1.774 178.101 176.300 0.045 0.000 0.992 78 D CA 1.247 55.284 54.000 0.062 0.000 0.833 78 D CB -0.226 40.597 40.800 0.039 0.000 0.954 78 D HN 0.631 nan 8.370 nan 0.000 0.455 79 D N 0.272 120.687 120.400 0.024 0.000 2.178 79 D HA -0.095 4.545 4.640 0.000 0.000 0.202 79 D C 2.021 178.300 176.300 -0.035 0.000 0.974 79 D CA 0.531 54.527 54.000 -0.006 0.000 0.841 79 D CB 0.047 40.838 40.800 -0.015 0.000 0.953 79 D HN 0.363 nan 8.370 nan 0.000 0.478 80 Q N 0.344 120.139 119.800 -0.008 0.000 2.050 80 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 80 Q C 2.566 178.516 176.000 -0.085 0.000 0.980 80 Q CA 0.851 56.606 55.803 -0.080 0.000 0.840 80 Q CB -0.042 28.765 28.738 0.115 0.000 0.898 80 Q HN 0.309 nan 8.270 nan 0.000 0.424 81 L N 0.162 121.448 121.223 0.106 0.000 2.046 81 L HA -0.207 4.133 4.340 0.000 0.000 0.208 81 L C 2.349 179.277 176.870 0.096 0.000 1.077 81 L CA 0.964 55.899 54.840 0.160 0.000 0.747 81 L CB -0.442 41.696 42.059 0.131 0.000 0.896 81 L HN 0.269 nan 8.230 nan 0.000 0.432 82 I N -0.088 120.502 120.570 0.034 0.000 2.208 82 I HA -0.327 3.843 4.170 0.000 0.000 0.245 82 I C 2.108 178.223 176.117 -0.005 0.000 1.097 82 I CA 1.355 62.663 61.300 0.013 0.000 1.363 82 I CB -0.355 37.641 38.000 -0.006 0.000 1.051 82 I HN 0.307 nan 8.210 nan 0.000 0.413 83 D N 0.242 120.597 120.400 -0.073 0.000 2.183 83 D HA -0.130 4.510 4.640 0.000 0.000 0.203 83 D C 2.089 178.343 176.300 -0.078 0.000 0.969 83 D CA 1.208 55.137 54.000 -0.120 0.000 0.842 83 D CB -0.090 40.586 40.800 -0.207 0.000 0.957 83 D HN 0.224 nan 8.370 nan 0.000 0.484 84 F N 1.008 120.979 119.950 0.034 0.000 2.134 84 F HA -0.061 4.466 4.527 0.000 0.000 0.299 84 F C 2.562 178.430 175.800 0.113 0.000 1.097 84 F CA 0.739 58.797 58.000 0.097 0.000 1.264 84 F CB -0.647 38.358 39.000 0.009 0.000 1.001 84 F HN -0.102 nan 8.300 nan 0.000 0.479 85 M N -0.704 119.035 119.600 0.233 0.000 2.117 85 M HA -0.231 4.249 4.480 0.000 0.000 0.262 85 M C 2.216 178.580 176.300 0.107 0.000 1.065 85 M CA 1.610 57.003 55.300 0.155 0.000 1.114 85 M CB -0.656 31.997 32.600 0.087 0.000 1.361 85 M HN 0.163 nan 8.290 nan 0.000 0.408 86 L N -0.555 120.702 121.223 0.058 0.000 2.093 86 L HA -0.204 4.137 4.340 0.000 0.000 0.208 86 L C 2.558 179.415 176.870 -0.023 0.000 1.085 86 L CA 0.878 55.729 54.840 0.019 0.000 0.755 86 L CB -0.595 41.460 42.059 -0.007 0.000 0.904 86 L HN 0.305 nan 8.230 nan 0.000 0.435 87 Q N -0.866 118.891 119.800 -0.071 0.000 2.389 87 Q HA 0.035 4.375 4.340 0.000 0.000 0.204 87 Q C 0.132 175.802 176.000 -0.550 0.000 0.944 87 Q CA 0.919 56.546 55.803 -0.293 0.000 0.908 87 Q CB 0.249 28.789 28.738 -0.330 0.000 1.002 87 Q HN 0.565 nan 8.270 nan 0.000 0.493 88 H N -1.108 118.021 119.070 0.097 0.000 2.538 88 H HA 0.218 4.774 4.556 0.000 0.000 0.239 88 H C -1.978 173.406 175.328 0.093 0.000 1.401 88 H CA -1.690 54.407 56.048 0.082 0.000 1.499 88 H CB 1.261 31.067 29.762 0.074 0.000 1.624 88 H HN -0.042 nan 8.280 nan 0.000 0.524 89 P HA -0.086 nan 4.420 nan 0.000 0.223 89 P C 1.633 179.088 177.300 0.259 0.000 1.144 89 P CA 0.658 63.878 63.100 0.199 0.000 0.783 89 P CB 0.471 32.273 31.700 0.170 0.000 0.771 90 I N -1.002 119.679 120.570 0.185 0.000 2.916 90 I HA -0.142 4.028 4.170 0.000 0.000 0.267 90 I C 1.501 177.722 176.117 0.173 0.000 1.263 90 I CA 0.768 62.176 61.300 0.180 0.000 1.471 90 I CB -0.118 37.937 38.000 0.091 0.000 1.089 90 I HN -0.105 nan 8.210 nan 0.000 0.468 91 L N 0.668 121.989 121.223 0.164 0.000 2.465 91 L HA -0.009 4.331 4.340 0.000 0.000 0.224 91 L C 0.794 177.720 176.870 0.092 0.000 1.145 91 L CA 0.395 55.311 54.840 0.127 0.000 0.834 91 L CB -0.229 41.916 42.059 0.144 0.000 0.944 91 L HN 0.130 nan 8.230 nan 0.000 0.451 92 I N 0.794 121.423 120.570 0.099 0.000 2.379 92 I HA -0.003 4.167 4.170 0.000 0.000 0.290 92 I C 0.603 176.655 176.117 -0.109 0.000 1.063 92 I CA -0.185 61.093 61.300 -0.036 0.000 1.351 92 I CB 0.212 38.142 38.000 -0.117 0.000 1.410 92 I HN 0.118 nan 8.210 nan 0.000 0.505 93 N N 7.006 125.644 118.700 -0.103 0.000 2.326 93 N HA 0.272 5.012 4.740 0.000 0.000 0.239 93 N C -0.451 174.947 175.510 -0.187 0.000 1.301 93 N CA 0.022 53.013 53.050 -0.098 0.000 0.909 93 N CB 0.678 39.124 38.487 -0.068 0.000 1.156 93 N HN 0.552 nan 8.380 nan 0.000 0.462 94 R N 0.311 120.746 120.500 -0.109 0.000 2.680 94 R HA 0.537 4.877 4.340 0.000 0.000 0.269 94 R C -3.326 172.975 176.300 0.003 0.000 1.026 94 R CA -1.527 54.515 56.100 -0.096 0.000 0.889 94 R CB 1.066 31.348 30.300 -0.031 0.000 1.241 94 R HN 0.335 nan 8.270 nan 0.000 0.463 95 P HA 0.452 nan 4.420 nan 0.000 0.290 95 P C -0.376 176.935 177.300 0.018 0.000 1.275 95 P CA -0.680 62.453 63.100 0.054 0.000 0.841 95 P CB 1.349 33.126 31.700 0.129 0.000 1.042 96 I N 2.057 122.642 120.570 0.024 0.000 2.365 96 I HA 0.322 4.492 4.170 0.000 0.000 0.291 96 I C 0.073 176.284 176.117 0.157 0.000 1.004 96 I CA -0.793 60.531 61.300 0.039 0.000 1.311 96 I CB 1.469 39.416 38.000 -0.088 0.000 1.401 96 I HN 0.006 nan 8.210 nan 0.000 0.491 97 V N 6.907 126.878 119.914 0.096 0.000 2.588 97 V HA 0.408 4.528 4.120 0.000 0.000 0.304 97 V C -0.270 175.869 176.094 0.075 0.000 1.042 97 V CA -0.697 61.655 62.300 0.087 0.000 0.877 97 V CB 2.248 34.090 31.823 0.031 0.000 0.996 97 V HN 0.384 nan 8.190 nan 0.000 0.425 98 V N 4.013 123.978 119.914 0.084 0.000 2.417 98 V HA 0.757 4.877 4.120 0.000 0.000 0.291 98 V C 0.288 176.399 176.094 0.027 0.000 1.024 98 V CA -0.227 62.110 62.300 0.062 0.000 0.861 98 V CB 1.708 33.587 31.823 0.094 0.000 0.985 98 V HN 1.060 nan 8.190 nan 0.000 0.436 99 T N 2.027 116.590 114.554 0.014 0.000 2.864 99 T HA 0.535 4.885 4.350 0.000 0.000 0.289 99 T C -2.304 172.399 174.700 0.004 0.000 1.082 99 T CA -2.061 60.041 62.100 0.003 0.000 1.009 99 T CB 2.197 71.061 68.868 -0.006 0.000 1.234 99 T HN 0.305 nan 8.240 nan 0.000 0.526 100 P HA 0.059 nan 4.420 nan 0.000 0.220 100 P C 1.336 178.636 177.300 -0.000 0.000 1.144 100 P CA 0.852 63.952 63.100 0.000 0.000 0.800 100 P CB -0.020 31.678 31.700 -0.002 0.000 0.772 101 L N -3.093 118.128 121.223 -0.002 0.000 2.446 101 L HA 0.249 4.589 4.340 0.000 0.000 0.219 101 L C 1.264 178.133 176.870 -0.002 0.000 1.116 101 L CA 0.429 55.267 54.840 -0.003 0.000 0.844 101 L CB -0.419 41.636 42.059 -0.006 0.000 0.970 101 L HN 0.111 nan 8.230 nan 0.000 0.457 102 G N -1.132 107.669 108.800 0.001 0.000 2.356 102 G HA2 0.124 4.084 3.960 0.000 0.000 0.288 102 G HA3 0.124 4.084 3.960 0.000 0.000 0.288 102 G C -1.256 173.648 174.900 0.006 0.000 1.302 102 G CA -0.698 44.403 45.100 0.002 0.000 0.887 102 G HN -0.227 nan 8.290 nan 0.000 0.521 103 T N 1.246 115.802 114.554 0.004 0.000 2.848 103 T HA 0.800 5.150 4.350 0.000 0.000 0.285 103 T C -0.512 174.186 174.700 -0.003 0.000 0.995 103 T CA -0.706 61.398 62.100 0.007 0.000 0.970 103 T CB 1.625 70.496 68.868 0.006 0.000 0.976 103 T HN 0.608 nan 8.240 nan 0.000 0.441 104 R N 1.727 122.226 120.500 -0.001 0.000 2.698 104 R HA 0.430 4.770 4.340 0.000 0.000 0.275 104 R C -1.323 174.968 176.300 -0.015 0.000 1.001 104 R CA -1.088 55.006 56.100 -0.011 0.000 0.896 104 R CB 2.016 32.310 30.300 -0.010 0.000 1.218 104 R HN 0.493 nan 8.270 nan 0.000 0.462 105 L N 2.035 123.242 121.223 -0.026 0.000 2.385 105 L HA 0.209 4.550 4.340 0.000 0.000 0.281 105 L C -0.459 176.400 176.870 -0.018 0.000 1.106 105 L CA -0.169 54.651 54.840 -0.032 0.000 0.856 105 L CB 0.137 42.171 42.059 -0.042 0.000 1.186 105 L HN 0.620 nan 8.230 nan 0.000 0.453 106 C N 6.397 125.692 119.300 -0.009 0.000 2.484 106 C HA 0.396 4.856 4.460 0.000 0.000 0.494 106 C C 0.541 175.532 174.990 0.001 0.000 1.052 106 C CA -0.590 58.426 59.018 -0.004 0.000 1.307 106 C CB -1.879 25.861 27.740 -0.001 0.000 1.464 106 C HN 0.664 nan 8.230 nan 0.000 0.564 107 R N 2.644 123.141 120.500 -0.004 0.000 2.468 107 R HA 0.385 4.725 4.340 0.000 0.000 0.302 107 R C -2.451 173.849 176.300 -0.001 0.000 1.041 107 R CA -0.849 55.251 56.100 -0.001 0.000 0.899 107 R CB 1.671 31.967 30.300 -0.007 0.000 1.167 107 R HN 0.428 nan 8.270 nan 0.000 0.483 108 P HA 0.058 nan 4.420 nan 0.000 0.275 108 P C 0.629 177.935 177.300 0.010 0.000 1.266 108 P CA -0.425 62.682 63.100 0.012 0.000 0.793 108 P CB 0.849 32.559 31.700 0.016 0.000 1.074 109 S N -0.183 115.529 115.700 0.019 0.000 2.399 109 S HA -0.194 4.276 4.470 0.000 0.000 0.231 109 S C 1.425 176.011 174.600 -0.023 0.000 1.022 109 S CA 1.146 59.351 58.200 0.008 0.000 0.983 109 S CB -0.935 62.284 63.200 0.032 0.000 0.803 109 S HN 0.693 nan 8.310 nan 0.000 0.480 110 E N 1.699 121.891 120.200 -0.015 0.000 2.472 110 E HA -0.023 4.327 4.350 0.000 0.000 0.200 110 E C 1.768 178.348 176.600 -0.033 0.000 1.046 110 E CA 0.615 56.994 56.400 -0.035 0.000 0.871 110 E CB -0.773 28.925 29.700 -0.004 0.000 0.806 110 E HN 0.476 nan 8.360 nan 0.000 0.533 111 V N 1.460 121.361 119.914 -0.022 0.000 2.453 111 V HA -0.247 3.873 4.120 0.000 0.000 0.252 111 V C 2.494 178.570 176.094 -0.029 0.000 1.068 111 V CA 1.596 63.884 62.300 -0.020 0.000 1.070 111 V CB -0.552 31.263 31.823 -0.013 0.000 0.664 111 V HN 0.234 nan 8.190 nan 0.000 0.461 112 V N -0.163 119.726 119.914 -0.042 0.000 2.568 112 V HA -0.241 3.879 4.120 0.000 0.000 0.253 112 V C 2.131 178.190 176.094 -0.058 0.000 1.072 112 V CA 1.865 64.135 62.300 -0.051 0.000 1.084 112 V CB -0.288 31.493 31.823 -0.071 0.000 0.676 112 V HN 0.541 nan 8.190 nan 0.000 0.469 113 L N -0.421 120.763 121.223 -0.064 0.000 2.191 113 L HA -0.170 4.170 4.340 0.000 0.000 0.212 113 L C 2.210 179.058 176.870 -0.037 0.000 1.103 113 L CA 1.593 56.398 54.840 -0.058 0.000 0.769 113 L CB -0.751 41.277 42.059 -0.052 0.000 0.908 113 L HN 0.348 nan 8.230 nan 0.000 0.438 114 D N 0.517 120.900 120.400 -0.029 0.000 2.144 114 D HA -0.137 4.503 4.640 0.000 0.000 0.199 114 D C 1.938 178.227 176.300 -0.019 0.000 0.984 114 D CA 1.404 55.392 54.000 -0.020 0.000 0.834 114 D CB 0.052 40.843 40.800 -0.016 0.000 0.955 114 D HN 0.558 nan 8.370 nan 0.000 0.465 115 I N -2.654 117.902 120.570 -0.022 0.000 4.018 115 I HA 0.187 4.357 4.170 0.000 0.000 0.337 115 I C 0.110 176.214 176.117 -0.021 0.000 1.327 115 I CA -0.255 61.035 61.300 -0.017 0.000 1.100 115 I CB 0.078 38.071 38.000 -0.013 0.000 1.025 115 I HN -0.247 nan 8.210 nan 0.000 0.396 116 L N 2.147 123.352 121.223 -0.030 0.000 2.410 116 L HA 0.175 4.515 4.340 0.000 0.000 0.273 116 L C 1.219 178.074 176.870 -0.025 0.000 1.144 116 L CA 0.265 55.085 54.840 -0.033 0.000 0.863 116 L CB 1.138 43.167 42.059 -0.049 0.000 1.140 116 L HN 0.285 nan 8.230 nan 0.000 0.463 117 Q N 1.077 120.865 119.800 -0.020 0.000 2.123 117 Q HA -0.062 4.278 4.340 0.000 0.000 0.199 117 Q C -0.272 175.720 176.000 -0.015 0.000 0.966 117 Q CA 0.846 56.640 55.803 -0.015 0.000 0.845 117 Q CB 0.267 28.998 28.738 -0.012 0.000 0.907 117 Q HN 0.629 nan 8.270 nan 0.000 0.439 118 D N 0.081 120.471 120.400 -0.017 0.000 2.175 118 D HA 0.361 5.001 4.640 0.000 0.000 0.248 118 D C -0.656 175.633 176.300 -0.018 0.000 1.047 118 D CA -0.166 53.826 54.000 -0.014 0.000 0.883 118 D CB 1.241 42.034 40.800 -0.013 0.000 1.180 118 D HN 0.124 nan 8.370 nan 0.000 0.438 119 A N 2.314 125.127 122.820 -0.012 0.000 2.445 119 A HA 0.055 4.375 4.320 0.000 0.000 0.242 119 A C 0.601 178.179 177.584 -0.010 0.000 1.075 119 A CA -0.370 51.661 52.037 -0.011 0.000 0.777 119 A CB 0.180 19.178 19.000 -0.003 0.000 1.013 119 A HN 0.388 nan 8.150 nan 0.000 0.493 120 Q N 0.671 120.465 119.800 -0.011 0.000 2.304 120 Q HA -0.027 4.313 4.340 0.000 0.000 0.301 120 Q C 0.496 176.508 176.000 0.021 0.000 1.063 120 Q CA 0.705 56.509 55.803 0.003 0.000 0.947 120 Q CB 0.396 29.144 28.738 0.017 0.000 1.201 120 Q HN 0.729 nan 8.270 nan 0.000 0.389 121 K N 0.438 120.855 120.400 0.029 0.000 2.459 121 K HA 0.138 4.459 4.320 0.000 0.000 0.193 121 K C 0.770 177.391 176.600 0.035 0.000 1.030 121 K CA 0.560 56.863 56.287 0.026 0.000 1.026 121 K CB 0.504 33.018 32.500 0.023 0.000 0.809 121 K HN 0.715 nan 8.250 nan 0.000 0.504 122 G N -0.171 108.661 108.800 0.053 0.000 2.548 122 G HA2 0.511 4.472 3.960 0.000 0.000 0.301 122 G HA3 0.511 4.472 3.960 0.000 0.000 0.301 122 G C -1.619 173.328 174.900 0.077 0.000 1.349 122 G CA -0.619 44.512 45.100 0.052 0.000 0.792 122 G HN 0.062 nan 8.290 nan 0.000 0.481 123 A N -0.752 122.105 122.820 0.062 0.000 2.483 123 A HA 0.563 4.883 4.320 0.000 0.000 0.238 123 A C -0.889 176.770 177.584 0.124 0.000 1.070 123 A CA 0.290 52.372 52.037 0.075 0.000 0.770 123 A CB 0.133 19.152 19.000 0.032 0.000 1.008 123 A HN 1.365 nan 8.150 nan 0.000 0.497 124 F N 0.936 120.886 119.950 0.001 0.000 2.518 124 F HA 0.540 5.067 4.527 0.000 0.000 0.323 124 F C -0.076 175.726 175.800 0.003 0.000 1.129 124 F CA 0.014 58.015 58.000 0.002 0.000 0.920 124 F CB 2.230 41.231 39.000 0.001 0.000 1.160 124 F HN 0.477 nan 8.300 nan 0.000 0.440 125 T N 5.874 120.046 114.554 -0.636 0.000 2.812 125 T HA 0.320 4.670 4.350 0.000 0.000 0.282 125 T C -0.431 173.913 174.700 -0.592 0.000 0.990 125 T CA -0.875 60.984 62.100 -0.401 0.000 0.960 125 T CB 1.303 70.025 68.868 -0.242 0.000 0.948 125 T HN 0.471 nan 8.240 nan 0.000 0.438 126 K N 1.858 122.141 120.400 -0.195 0.000 2.344 126 K HA 0.009 4.330 4.320 0.000 0.000 0.260 126 K C 1.671 178.215 176.600 -0.094 0.000 0.988 126 K CA -0.127 56.137 56.287 -0.038 0.000 0.909 126 K CB 0.654 33.209 32.500 0.091 0.000 0.968 126 K HN 0.767 nan 8.250 nan 0.000 0.505 127 E N 0.995 121.180 120.200 -0.025 0.000 2.204 127 E HA -0.214 4.136 4.350 0.000 0.000 0.195 127 E C 0.638 177.224 176.600 -0.024 0.000 0.990 127 E CA 1.486 57.867 56.400 -0.031 0.000 0.821 127 E CB -0.084 29.622 29.700 0.010 0.000 0.750 127 E HN 0.615 nan 8.360 nan 0.000 0.477 128 D N -0.018 120.377 120.400 -0.008 0.000 2.328 128 D HA 0.063 4.703 4.640 0.000 0.000 0.226 128 D C 1.309 177.599 176.300 -0.017 0.000 1.066 128 D CA 0.594 54.590 54.000 -0.007 0.000 0.861 128 D CB 0.444 41.248 40.800 0.005 0.000 0.912 128 D HN 0.362 nan 8.370 nan 0.000 0.521 129 G N 0.407 109.186 108.800 -0.035 0.000 2.194 129 G HA2 -0.289 3.671 3.960 0.000 0.000 0.236 129 G HA3 -0.289 3.671 3.960 0.000 0.000 0.236 129 G C -0.003 174.880 174.900 -0.029 0.000 0.987 129 G CA 0.044 45.120 45.100 -0.040 0.000 0.635 129 G HN 0.536 nan 8.290 nan 0.000 0.520 130 E N 1.556 121.749 120.200 -0.012 0.000 2.265 130 E HA 0.314 4.665 4.350 0.000 0.000 0.272 130 E C 0.364 176.971 176.600 0.011 0.000 1.067 130 E CA -0.281 56.123 56.400 0.008 0.000 0.900 130 E CB 0.194 29.910 29.700 0.027 0.000 1.017 130 E HN 0.366 nan 8.360 nan 0.000 0.431 131 K N 2.986 123.392 120.400 0.011 0.000 2.350 131 K HA 0.074 4.394 4.320 0.000 0.000 0.279 131 K C 0.406 177.045 176.600 0.065 0.000 1.027 131 K CA -0.437 55.862 56.287 0.020 0.000 0.969 131 K CB 1.466 33.973 32.500 0.012 0.000 0.954 131 K HN 0.351 nan 8.250 nan 0.000 0.474 132 V N 2.128 122.113 119.914 0.119 0.000 2.854 132 V HA 0.008 4.128 4.120 0.000 0.000 0.236 132 V C 0.167 176.326 176.094 0.108 0.000 1.157 132 V CA 0.252 62.639 62.300 0.144 0.000 1.187 132 V CB 1.170 33.150 31.823 0.262 0.000 0.949 132 V HN 0.672 nan 8.190 nan 0.000 0.488 133 V N -0.295 119.698 119.914 0.132 0.000 2.876 133 V HA 0.752 4.872 4.120 0.000 0.000 0.312 133 V C -1.154 174.985 176.094 0.075 0.000 1.085 133 V CA -0.827 61.525 62.300 0.087 0.000 0.945 133 V CB 2.017 33.885 31.823 0.076 0.000 1.017 133 V HN 0.471 nan 8.190 nan 0.000 0.428 134 D N 1.730 122.158 120.400 0.048 0.000 2.506 134 D HA 0.320 4.960 4.640 0.000 0.000 0.272 134 D C 0.859 177.180 176.300 0.034 0.000 1.214 134 D CA -0.294 53.727 54.000 0.035 0.000 1.067 134 D CB 0.609 41.422 40.800 0.023 0.000 1.117 134 D HN 0.454 nan 8.370 nan 0.000 0.578 135 E N -0.430 119.785 120.200 0.024 0.000 2.110 135 E HA -0.123 4.227 4.350 0.000 0.000 0.193 135 E C 1.959 178.572 176.600 0.021 0.000 0.988 135 E CA 1.474 57.888 56.400 0.022 0.000 0.804 135 E CB -0.792 28.916 29.700 0.014 0.000 0.745 135 E HN 0.570 nan 8.360 nan 0.000 0.458 136 A N -0.663 122.168 122.820 0.018 0.000 1.972 136 A HA 0.019 4.339 4.320 0.000 0.000 0.219 136 A C 1.871 179.465 177.584 0.017 0.000 1.169 136 A CA 2.127 54.173 52.037 0.015 0.000 0.635 136 A CB -0.342 18.666 19.000 0.013 0.000 0.810 136 A HN 0.391 nan 8.150 nan 0.000 0.446 137 G N -1.748 107.065 108.800 0.022 0.000 2.192 137 G HA2 -0.187 3.773 3.960 0.000 0.000 0.193 137 G HA3 -0.187 3.773 3.960 0.000 0.000 0.193 137 G C 0.200 175.112 174.900 0.020 0.000 0.999 137 G CA 0.313 45.427 45.100 0.022 0.000 0.659 137 G HN 0.687 nan 8.290 nan 0.000 0.503 138 K N 1.110 121.523 120.400 0.020 0.000 2.322 138 K HA 0.436 4.756 4.320 0.000 0.000 0.283 138 K C 0.599 177.213 176.600 0.024 0.000 1.042 138 K CA -0.783 55.515 56.287 0.018 0.000 0.958 138 K CB 0.345 32.854 32.500 0.015 0.000 0.984 138 K HN 0.011 nan 8.250 nan 0.000 0.473 139 R N 3.996 124.508 120.500 0.020 0.000 2.522 139 R HA 0.103 4.443 4.340 0.000 0.000 0.284 139 R C 0.080 176.395 176.300 0.024 0.000 1.032 139 R CA 0.201 56.315 56.100 0.024 0.000 1.049 139 R CB -0.033 30.277 30.300 0.016 0.000 0.956 139 R HN 0.625 nan 8.270 nan 0.000 0.422 140 L N 0.000 121.242 121.223 0.031 0.000 2.949 140 L HA 0.000 4.340 4.340 0.000 0.000 0.249 140 L CA 0.000 54.855 54.840 0.026 0.000 0.813 140 L CB 0.000 42.076 42.059 0.028 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502