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 1x90_1_A DATA FIRST_RESID 3 DATA SEQUENCE EMSTIcDKTL NPSFcLKFLN TKFASANLQA LAKTTLDSTQ ARATQTLKKL DATA SEQUENCE QSIIDGGVDP RSKLAYRScV DEYESAIGNL EEAFEHLASG DGMGMNMKVS DATA SEQUENCE AALDGADTcL DDVKRLRSVD SSVVNNSKTI KNLCGIALVI SNMLPRN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.561 176.600 -0.066 0.000 1.382 3 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 3 E CB 0.000 29.664 29.700 -0.061 0.000 0.812 4 M N -0.536 119.012 119.600 -0.087 0.000 2.279 4 M HA 0.155 4.635 4.480 0.000 0.000 0.278 4 M C 1.987 178.263 176.300 -0.040 0.000 1.142 4 M CA 1.038 56.294 55.300 -0.073 0.000 1.119 4 M CB 0.990 33.508 32.600 -0.137 0.000 1.741 4 M HN 0.190 nan 8.290 nan 0.000 0.601 5 S N 0.688 116.360 115.700 -0.047 0.000 2.402 5 S HA -0.100 4.370 4.470 0.000 0.000 0.229 5 S C 1.795 176.389 174.600 -0.010 0.000 1.021 5 S CA 1.865 60.050 58.200 -0.026 0.000 0.974 5 S CB -0.499 62.682 63.200 -0.032 0.000 0.800 5 S HN 0.443 nan 8.310 nan 0.000 0.484 6 T N 2.901 117.447 114.554 -0.012 0.000 2.699 6 T HA -0.073 4.277 4.350 0.000 0.000 0.268 6 T C 1.700 176.405 174.700 0.009 0.000 1.036 6 T CA 1.335 63.433 62.100 -0.002 0.000 1.147 6 T CB -0.456 68.410 68.868 -0.004 0.000 0.862 6 T HN 0.352 nan 8.240 nan 0.000 0.446 7 I N 0.585 121.163 120.570 0.013 0.000 2.130 7 I HA -0.125 4.045 4.170 0.000 0.000 0.234 7 I C 2.753 178.893 176.117 0.038 0.000 1.067 7 I CA 0.748 62.066 61.300 0.029 0.000 1.339 7 I CB -0.681 37.343 38.000 0.041 0.000 1.073 7 I HN 0.266 nan 8.210 nan 0.000 0.405 8 c N 1.104 119.730 118.600 0.042 0.000 2.385 8 c HA -0.239 4.331 4.570 0.000 0.000 0.275 8 c C 2.335 176.453 174.090 0.047 0.000 1.199 8 c CA 1.025 57.388 56.329 0.056 0.000 1.782 8 c CB -1.213 41.325 42.510 0.047 0.000 2.068 8 c HN 0.535 nan 8.230 nan 0.000 0.471 9 D N 0.165 120.582 120.400 0.029 0.000 2.351 9 D HA -0.088 4.552 4.640 0.000 0.000 0.216 9 D C 1.930 178.244 176.300 0.024 0.000 0.968 9 D CA 1.007 55.021 54.000 0.023 0.000 0.899 9 D CB -0.278 40.530 40.800 0.013 0.000 0.907 9 D HN 0.621 nan 8.370 nan 0.000 0.514 10 K N -0.205 120.211 120.400 0.027 0.000 2.379 10 K HA 0.066 4.386 4.320 0.000 0.000 0.194 10 K C 0.776 177.391 176.600 0.026 0.000 1.031 10 K CA 0.209 56.510 56.287 0.023 0.000 1.037 10 K CB 0.540 33.053 32.500 0.022 0.000 0.824 10 K HN -0.068 nan 8.250 nan 0.000 0.516 11 T N 1.431 116.008 114.554 0.039 0.000 2.899 11 T HA 0.078 4.428 4.350 0.000 0.000 0.295 11 T C 0.843 175.560 174.700 0.028 0.000 1.033 11 T CA -0.439 61.685 62.100 0.040 0.000 1.084 11 T CB 0.861 69.773 68.868 0.075 0.000 0.979 11 T HN -0.115 nan 8.240 nan 0.000 0.532 12 L N 1.887 123.116 121.223 0.009 0.000 2.622 12 L HA 0.197 4.537 4.340 0.000 0.000 0.233 12 L C 1.030 177.903 176.870 0.005 0.000 1.156 12 L CA 1.185 56.024 54.840 -0.002 0.000 0.866 12 L CB -1.319 40.727 42.059 -0.021 0.000 0.980 12 L HN 0.638 nan 8.230 nan 0.000 0.448 13 N N -1.329 117.388 118.700 0.028 0.000 2.751 13 N HA 0.155 4.895 4.740 0.000 0.000 0.234 13 N C -2.196 173.400 175.510 0.143 0.000 1.403 13 N CA -0.692 52.397 53.050 0.064 0.000 0.747 13 N CB 1.194 39.693 38.487 0.020 0.000 1.326 13 N HN -0.194 nan 8.380 nan 0.000 0.532 14 P HA -0.136 nan 4.420 nan 0.000 0.216 14 P C 1.326 178.691 177.300 0.108 0.000 1.153 14 P CA 1.092 64.252 63.100 0.101 0.000 0.848 14 P CB 0.261 31.996 31.700 0.058 0.000 0.787 15 S N -0.367 115.394 115.700 0.102 0.000 2.353 15 S HA -0.258 4.212 4.470 0.000 0.000 0.222 15 S C 1.887 176.552 174.600 0.108 0.000 1.035 15 S CA 1.265 59.517 58.200 0.086 0.000 1.025 15 S CB -1.970 61.278 63.200 0.079 0.000 0.902 15 S HN 0.134 nan 8.310 nan 0.000 0.440 16 F N 2.332 122.301 119.950 0.032 0.000 2.046 16 F HA -0.214 4.314 4.527 0.000 0.000 0.297 16 F C 2.783 178.636 175.800 0.089 0.000 1.123 16 F CA 1.362 59.389 58.000 0.044 0.000 1.199 16 F CB -1.225 37.783 39.000 0.013 0.000 0.972 16 F HN 0.405 nan 8.300 nan 0.000 0.474 17 c N 1.650 120.376 118.600 0.211 0.000 2.336 17 c HA -0.285 4.285 4.570 0.000 0.000 0.275 17 c C 2.782 176.878 174.090 0.010 0.000 1.175 17 c CA 2.067 58.483 56.329 0.146 0.000 1.771 17 c CB -1.510 41.134 42.510 0.223 0.000 2.030 17 c HN 0.650 nan 8.230 nan 0.000 0.442 18 L N 1.049 122.276 121.223 0.008 0.000 1.978 18 L HA -0.226 4.114 4.340 0.000 0.000 0.218 18 L C 2.882 179.711 176.870 -0.069 0.000 1.075 18 L CA 2.410 57.234 54.840 -0.027 0.000 0.767 18 L CB -1.089 40.959 42.059 -0.020 0.000 0.890 18 L HN 0.445 nan 8.230 nan 0.000 0.434 19 K N 0.066 120.412 120.400 -0.089 0.000 2.059 19 K HA -0.272 4.048 4.320 0.000 0.000 0.212 19 K C 2.248 178.774 176.600 -0.123 0.000 1.050 19 K CA 2.182 58.408 56.287 -0.101 0.000 0.927 19 K CB -0.379 32.059 32.500 -0.103 0.000 0.714 19 K HN 0.161 nan 8.250 nan 0.000 0.447 20 F N 1.368 121.095 119.950 -0.371 0.000 2.060 20 F HA -0.195 4.332 4.527 0.000 0.000 0.295 20 F C 2.070 177.783 175.800 -0.145 0.000 1.120 20 F CA 1.091 58.890 58.000 -0.334 0.000 1.205 20 F CB -0.597 38.060 39.000 -0.571 0.000 0.986 20 F HN -0.023 nan 8.300 nan 0.000 0.470 21 L N 0.870 121.980 121.223 -0.190 0.000 2.131 21 L HA -0.221 4.119 4.340 0.000 0.000 0.210 21 L C 1.944 178.721 176.870 -0.155 0.000 1.092 21 L CA 1.840 56.560 54.840 -0.199 0.000 0.759 21 L CB -1.253 40.800 42.059 -0.010 0.000 0.903 21 L HN 0.268 nan 8.230 nan 0.000 0.435 22 N N -2.342 116.279 118.700 -0.133 0.000 2.290 22 N HA -0.106 4.634 4.740 0.000 0.000 0.179 22 N C 1.482 176.964 175.510 -0.046 0.000 1.016 22 N CA 1.173 54.177 53.050 -0.076 0.000 0.871 22 N CB 0.079 38.518 38.487 -0.081 0.000 0.987 22 N HN 0.263 nan 8.380 nan 0.000 0.431 23 T N 1.522 116.001 114.554 -0.124 0.000 2.668 23 T HA -0.070 4.280 4.350 0.000 0.000 0.262 23 T C 1.749 176.358 174.700 -0.151 0.000 1.045 23 T CA 0.934 62.963 62.100 -0.119 0.000 1.152 23 T CB -0.072 68.719 68.868 -0.129 0.000 0.864 23 T HN 0.055 nan 8.240 nan 0.000 0.419 24 K N 0.682 120.893 120.400 -0.316 0.000 2.113 24 K HA -0.041 4.279 4.320 0.000 0.000 0.208 24 K C 1.983 178.489 176.600 -0.156 0.000 1.047 24 K CA 1.118 57.220 56.287 -0.309 0.000 0.928 24 K CB -0.755 31.388 32.500 -0.595 0.000 0.716 24 K HN 0.376 nan 8.250 nan 0.000 0.446 25 F N 1.263 121.077 119.950 -0.226 0.000 2.113 25 F HA -0.168 4.359 4.527 0.000 0.000 0.297 25 F C 2.200 177.935 175.800 -0.108 0.000 1.103 25 F CA 1.375 59.289 58.000 -0.143 0.000 1.248 25 F CB -0.309 38.618 39.000 -0.123 0.000 0.999 25 F HN 0.016 nan 8.300 nan 0.000 0.475 26 A N 0.251 123.142 122.820 0.118 0.000 1.851 26 A HA -0.240 4.080 4.320 0.000 0.000 0.216 26 A C 2.387 179.927 177.584 -0.074 0.000 1.195 26 A CA 2.692 54.753 52.037 0.040 0.000 0.622 26 A CB -1.586 17.435 19.000 0.035 0.000 0.831 26 A HN 0.527 nan 8.150 nan 0.000 0.444 27 S N 0.672 116.323 115.700 -0.081 0.000 2.368 27 S HA -0.198 4.272 4.470 0.000 0.000 0.226 27 S C 2.139 176.660 174.600 -0.133 0.000 1.044 27 S CA 2.009 60.151 58.200 -0.096 0.000 1.062 27 S CB -1.137 62.009 63.200 -0.089 0.000 0.931 27 S HN 1.169 nan 8.310 nan 0.000 0.440 28 A N 2.692 125.403 122.820 -0.181 0.000 1.940 28 A HA -0.194 4.126 4.320 0.000 0.000 0.219 28 A C 2.254 179.693 177.584 -0.241 0.000 1.176 28 A CA 1.779 53.687 52.037 -0.216 0.000 0.631 28 A CB -1.096 17.736 19.000 -0.281 0.000 0.814 28 A HN 0.671 nan 8.150 nan 0.000 0.446 29 N N 0.157 118.683 118.700 -0.291 0.000 2.080 29 N HA -0.104 4.636 4.740 0.000 0.000 0.189 29 N C 1.812 177.237 175.510 -0.142 0.000 1.036 29 N CA 1.650 54.555 53.050 -0.243 0.000 0.846 29 N CB -0.246 38.109 38.487 -0.221 0.000 1.015 29 N HN 0.515 nan 8.380 nan 0.000 0.423 30 L N 1.058 122.212 121.223 -0.114 0.000 2.012 30 L HA -0.175 4.165 4.340 0.000 0.000 0.210 30 L C 2.696 179.503 176.870 -0.106 0.000 1.073 30 L CA 1.120 55.907 54.840 -0.090 0.000 0.748 30 L CB -0.742 41.272 42.059 -0.075 0.000 0.891 30 L HN 0.242 nan 8.230 nan 0.000 0.431 31 Q N 0.060 119.788 119.800 -0.119 0.000 2.217 31 Q HA -0.241 4.099 4.340 0.000 0.000 0.209 31 Q C 2.203 178.125 176.000 -0.131 0.000 0.988 31 Q CA 2.126 57.850 55.803 -0.131 0.000 0.878 31 Q CB -0.149 28.517 28.738 -0.121 0.000 0.909 31 Q HN 0.578 nan 8.270 nan 0.000 0.424 32 A N -0.418 122.333 122.820 -0.115 0.000 1.975 32 A HA -0.003 4.317 4.320 0.000 0.000 0.215 32 A C 2.156 179.699 177.584 -0.068 0.000 1.170 32 A CA 0.421 52.406 52.037 -0.087 0.000 0.656 32 A CB -0.328 18.617 19.000 -0.092 0.000 0.821 32 A HN 0.337 nan 8.150 nan 0.000 0.449 33 L N -0.663 120.517 121.223 -0.072 0.000 2.156 33 L HA -0.096 4.244 4.340 0.000 0.000 0.208 33 L C 2.998 179.836 176.870 -0.053 0.000 1.095 33 L CA 0.882 55.691 54.840 -0.050 0.000 0.770 33 L CB -0.563 41.468 42.059 -0.046 0.000 0.914 33 L HN 0.393 nan 8.230 nan 0.000 0.439 34 A N 0.121 122.889 122.820 -0.087 0.000 1.858 34 A HA -0.215 4.105 4.320 0.000 0.000 0.216 34 A C 2.429 179.943 177.584 -0.116 0.000 1.190 34 A CA 1.617 53.585 52.037 -0.114 0.000 0.617 34 A CB -0.495 18.401 19.000 -0.174 0.000 0.827 34 A HN 0.187 nan 8.150 nan 0.000 0.443 35 K N -0.596 119.712 120.400 -0.153 0.000 2.032 35 K HA -0.201 4.119 4.320 0.000 0.000 0.218 35 K C 2.048 178.713 176.600 0.108 0.000 1.054 35 K CA 2.425 58.688 56.287 -0.041 0.000 0.941 35 K CB -0.904 31.598 32.500 0.003 0.000 0.720 35 K HN 0.480 nan 8.250 nan 0.000 0.449 36 T N 0.520 115.103 114.554 0.049 0.000 2.788 36 T HA -0.087 4.263 4.350 0.000 0.000 0.268 36 T C 1.867 176.598 174.700 0.052 0.000 1.044 36 T CA 1.905 64.037 62.100 0.053 0.000 1.139 36 T CB -0.337 68.545 68.868 0.023 0.000 0.867 36 T HN 0.397 nan 8.240 nan 0.000 0.454 37 T N 2.475 117.048 114.554 0.032 0.000 2.737 37 T HA 0.067 4.417 4.350 0.000 0.000 0.265 37 T C 2.011 176.745 174.700 0.056 0.000 1.038 37 T CA 0.836 62.954 62.100 0.030 0.000 1.144 37 T CB -0.459 68.413 68.868 0.008 0.000 0.866 37 T HN 0.235 nan 8.240 nan 0.000 0.434 38 L N 0.893 122.164 121.223 0.079 0.000 2.046 38 L HA -0.138 4.202 4.340 0.000 0.000 0.208 38 L C 2.513 179.475 176.870 0.155 0.000 1.077 38 L CA 1.222 56.145 54.840 0.139 0.000 0.747 38 L CB -0.623 41.576 42.059 0.233 0.000 0.896 38 L HN 0.184 nan 8.230 nan 0.000 0.432 39 D N -0.468 120.032 120.400 0.166 0.000 2.084 39 D HA -0.156 4.484 4.640 0.000 0.000 0.194 39 D C 2.400 178.741 176.300 0.067 0.000 0.990 39 D CA 1.361 55.426 54.000 0.109 0.000 0.826 39 D CB -0.212 40.650 40.800 0.104 0.000 0.971 39 D HN 0.073 nan 8.370 nan 0.000 0.453 40 S N -0.077 115.659 115.700 0.060 0.000 2.365 40 S HA -0.173 4.297 4.470 0.000 0.000 0.225 40 S C 2.096 176.727 174.600 0.051 0.000 1.039 40 S CA 1.754 59.981 58.200 0.045 0.000 1.033 40 S CB -0.481 62.742 63.200 0.038 0.000 0.887 40 S HN 0.329 nan 8.310 nan 0.000 0.447 41 T N 1.308 115.898 114.554 0.060 0.000 2.652 41 T HA -0.164 4.186 4.350 0.000 0.000 0.267 41 T C 1.970 176.716 174.700 0.076 0.000 1.039 41 T CA 1.639 63.779 62.100 0.067 0.000 1.153 41 T CB -0.423 68.483 68.868 0.064 0.000 0.863 41 T HN 0.265 nan 8.240 nan 0.000 0.428 42 Q N 1.019 120.862 119.800 0.072 0.000 2.061 42 Q HA -0.003 4.337 4.340 0.000 0.000 0.204 42 Q C 2.375 178.406 176.000 0.052 0.000 0.984 42 Q CA 1.851 57.691 55.803 0.062 0.000 0.846 42 Q CB -0.783 27.980 28.738 0.043 0.000 0.902 42 Q HN 0.533 nan 8.270 nan 0.000 0.421 43 A N 0.304 123.148 122.820 0.039 0.000 1.883 43 A HA -0.235 4.085 4.320 0.000 0.000 0.217 43 A C 2.101 179.702 177.584 0.028 0.000 1.186 43 A CA 1.792 53.844 52.037 0.025 0.000 0.624 43 A CB -0.532 18.479 19.000 0.019 0.000 0.822 43 A HN 0.371 nan 8.150 nan 0.000 0.444 44 R N -0.816 119.710 120.500 0.043 0.000 2.092 44 R HA -0.035 4.305 4.340 0.000 0.000 0.231 44 R C 2.465 178.802 176.300 0.061 0.000 1.119 44 R CA 1.069 57.195 56.100 0.043 0.000 0.970 44 R CB -0.399 29.935 30.300 0.056 0.000 0.864 44 R HN 0.531 nan 8.270 nan 0.000 0.440 45 A N 0.288 123.187 122.820 0.132 0.000 1.898 45 A HA -0.128 4.192 4.320 0.000 0.000 0.216 45 A C 2.118 179.769 177.584 0.112 0.000 1.181 45 A CA 1.766 53.956 52.037 0.254 0.000 0.620 45 A CB -0.658 18.517 19.000 0.292 0.000 0.819 45 A HN 0.239 nan 8.150 nan 0.000 0.442 46 T N 0.086 114.677 114.554 0.062 0.000 2.746 46 T HA -0.143 4.207 4.350 0.000 0.000 0.267 46 T C 2.108 176.790 174.700 -0.031 0.000 1.039 46 T CA 1.576 63.687 62.100 0.019 0.000 1.142 46 T CB -0.232 68.642 68.868 0.011 0.000 0.866 46 T HN 0.465 nan 8.240 nan 0.000 0.444 47 Q N 0.945 120.722 119.800 -0.039 0.000 2.050 47 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 47 Q C 2.630 178.555 176.000 -0.125 0.000 0.980 47 Q CA 1.475 57.239 55.803 -0.065 0.000 0.840 47 Q CB -1.374 27.334 28.738 -0.049 0.000 0.898 47 Q HN 0.465 nan 8.270 nan 0.000 0.424 48 T N 2.157 116.599 114.554 -0.188 0.000 2.788 48 T HA -0.124 4.226 4.350 0.000 0.000 0.268 48 T C 1.888 176.355 174.700 -0.389 0.000 1.044 48 T CA 1.036 62.927 62.100 -0.350 0.000 1.139 48 T CB -0.299 68.205 68.868 -0.606 0.000 0.867 48 T HN 0.102 nan 8.240 nan 0.000 0.454 49 L N 2.176 123.219 121.223 -0.299 0.000 1.994 49 L HA -0.095 4.245 4.340 0.000 0.000 0.208 49 L C 2.430 179.231 176.870 -0.115 0.000 1.071 49 L CA 1.940 56.679 54.840 -0.168 0.000 0.745 49 L CB -0.651 41.395 42.059 -0.022 0.000 0.892 49 L HN 0.299 nan 8.230 nan 0.000 0.431 50 K N -0.429 119.916 120.400 -0.092 0.000 2.009 50 K HA -0.288 4.032 4.320 0.000 0.000 0.210 50 K C 2.267 178.807 176.600 -0.100 0.000 1.049 50 K CA 2.049 58.291 56.287 -0.075 0.000 0.929 50 K CB -0.760 31.705 32.500 -0.059 0.000 0.714 50 K HN 0.272 nan 8.250 nan 0.000 0.440 51 K N 0.980 121.305 120.400 -0.126 0.000 2.089 51 K HA -0.162 4.158 4.320 0.000 0.000 0.210 51 K C 2.185 178.669 176.600 -0.193 0.000 1.048 51 K CA 1.730 57.929 56.287 -0.148 0.000 0.926 51 K CB -0.175 32.232 32.500 -0.156 0.000 0.714 51 K HN 0.268 nan 8.250 nan 0.000 0.448 52 L N 0.576 121.673 121.223 -0.210 0.000 2.027 52 L HA -0.209 4.131 4.340 0.000 0.000 0.206 52 L C 2.643 179.419 176.870 -0.158 0.000 1.074 52 L CA 1.385 56.086 54.840 -0.233 0.000 0.745 52 L CB -0.470 41.492 42.059 -0.161 0.000 0.898 52 L HN 0.274 nan 8.230 nan 0.000 0.433 53 Q N -0.555 119.186 119.800 -0.098 0.000 2.152 53 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 53 Q C 2.395 178.354 176.000 -0.068 0.000 0.985 53 Q CA 1.810 57.578 55.803 -0.059 0.000 0.863 53 Q CB -0.176 28.538 28.738 -0.040 0.000 0.904 53 Q HN 0.428 nan 8.270 nan 0.000 0.422 54 S N 0.651 116.297 115.700 -0.090 0.000 2.345 54 S HA -0.081 4.389 4.470 0.000 0.000 0.219 54 S C 1.969 176.510 174.600 -0.098 0.000 1.031 54 S CA 0.800 58.950 58.200 -0.082 0.000 0.984 54 S CB -0.177 62.972 63.200 -0.084 0.000 0.874 54 S HN 0.267 nan 8.310 nan 0.000 0.451 55 I N 1.714 122.189 120.570 -0.159 0.000 2.151 55 I HA -0.244 3.926 4.170 0.000 0.000 0.243 55 I C 2.067 178.113 176.117 -0.120 0.000 1.080 55 I CA 1.323 62.505 61.300 -0.197 0.000 1.339 55 I CB -0.464 37.274 38.000 -0.436 0.000 1.039 55 I HN 0.267 nan 8.210 nan 0.000 0.409 56 I N 0.354 120.865 120.570 -0.098 0.000 2.208 56 I HA -0.313 3.857 4.170 0.000 0.000 0.245 56 I C 2.161 178.272 176.117 -0.010 0.000 1.097 56 I CA 1.396 62.688 61.300 -0.013 0.000 1.363 56 I CB -0.607 37.398 38.000 0.008 0.000 1.051 56 I HN 0.274 nan 8.210 nan 0.000 0.413 57 D N 1.190 121.575 120.400 -0.027 0.000 2.087 57 D HA -0.157 4.483 4.640 0.000 0.000 0.192 57 D C 2.149 178.440 176.300 -0.016 0.000 0.993 57 D CA 1.765 55.754 54.000 -0.019 0.000 0.828 57 D CB -0.691 40.093 40.800 -0.026 0.000 0.968 57 D HN 0.375 nan 8.370 nan 0.000 0.448 58 G N -0.317 108.468 108.800 -0.026 0.000 2.527 58 G HA2 0.120 4.080 3.960 0.000 0.000 0.219 58 G HA3 0.120 4.080 3.960 0.000 0.000 0.219 58 G C 0.771 175.668 174.900 -0.006 0.000 1.117 58 G CA 1.014 46.102 45.100 -0.019 0.000 0.759 58 G HN 0.635 nan 8.290 nan 0.000 0.556 59 G N -1.889 106.912 108.800 0.002 0.000 2.879 59 G HA2 0.307 4.267 3.960 0.000 0.000 0.686 59 G HA3 0.307 4.267 3.960 0.000 0.000 0.686 59 G C -0.533 174.386 174.900 0.032 0.000 1.115 59 G CA -0.195 44.916 45.100 0.017 0.000 0.770 59 G HN 1.561 nan 8.290 nan 0.000 0.601 60 V N -1.153 118.792 119.914 0.052 0.000 3.232 60 V HA 0.859 4.979 4.120 0.000 0.000 0.303 60 V C 0.266 176.394 176.094 0.056 0.000 1.311 60 V CA -0.587 61.756 62.300 0.073 0.000 1.061 60 V CB 1.798 33.709 31.823 0.148 0.000 1.085 60 V HN 1.378 nan 8.190 nan 0.000 0.447 61 D N 0.213 120.641 120.400 0.047 0.000 2.378 61 D HA 0.137 4.777 4.640 0.000 0.000 0.238 61 D C -1.990 174.323 176.300 0.022 0.000 1.180 61 D CA -0.905 53.111 54.000 0.026 0.000 0.895 61 D CB 1.130 41.939 40.800 0.015 0.000 1.192 61 D HN 0.327 nan 8.370 nan 0.000 0.438 62 P HA -0.189 nan 4.420 nan 0.000 0.216 62 P C 1.568 178.866 177.300 -0.004 0.000 1.150 62 P CA 1.683 64.788 63.100 0.008 0.000 0.843 62 P CB 0.044 31.746 31.700 0.004 0.000 0.787 63 R N -0.327 120.163 120.500 -0.016 0.000 2.070 63 R HA -0.084 4.256 4.340 0.000 0.000 0.232 63 R C 2.263 178.517 176.300 -0.077 0.000 1.138 63 R CA 2.387 58.463 56.100 -0.040 0.000 0.936 63 R CB -1.116 29.160 30.300 -0.040 0.000 0.839 63 R HN -0.002 nan 8.270 nan 0.000 0.429 64 S N 0.554 116.203 115.700 -0.085 0.000 2.382 64 S HA -0.145 4.325 4.470 0.000 0.000 0.228 64 S C 1.698 176.238 174.600 -0.100 0.000 1.027 64 S CA 1.407 59.492 58.200 -0.192 0.000 0.991 64 S CB -0.284 62.869 63.200 -0.079 0.000 0.823 64 S HN 0.380 nan 8.310 nan 0.000 0.469 65 K N 0.857 121.283 120.400 0.043 0.000 2.009 65 K HA -0.150 4.170 4.320 0.000 0.000 0.210 65 K C 2.115 178.753 176.600 0.065 0.000 1.049 65 K CA 1.297 57.646 56.287 0.103 0.000 0.929 65 K CB -0.335 32.205 32.500 0.067 0.000 0.714 65 K HN 0.187 nan 8.250 nan 0.000 0.440 66 L N 1.035 122.264 121.223 0.010 0.000 1.990 66 L HA -0.201 4.139 4.340 0.000 0.000 0.213 66 L C 2.354 179.218 176.870 -0.009 0.000 1.072 66 L CA 2.271 57.112 54.840 0.002 0.000 0.755 66 L CB -0.790 41.260 42.059 -0.015 0.000 0.889 66 L HN 0.317 nan 8.230 nan 0.000 0.432 67 A N -1.761 121.009 122.820 -0.083 0.000 1.902 67 A HA -0.249 4.071 4.320 0.000 0.000 0.217 67 A C 2.225 179.795 177.584 -0.023 0.000 1.181 67 A CA 1.818 53.787 52.037 -0.112 0.000 0.623 67 A CB -1.166 17.681 19.000 -0.254 0.000 0.818 67 A HN 0.589 nan 8.150 nan 0.000 0.443 68 Y N -0.713 119.598 120.300 0.019 0.000 2.421 68 Y HA -0.159 4.391 4.550 -0.000 0.000 0.292 68 Y C 2.754 178.668 175.900 0.024 0.000 1.136 68 Y CA 0.986 59.096 58.100 0.017 0.000 1.255 68 Y CB -0.071 38.391 38.460 0.004 0.000 0.991 68 Y HN 0.244 nan 8.280 nan 0.000 0.552 69 R N -0.779 119.820 120.500 0.165 0.000 2.093 69 R HA -0.084 4.256 4.340 0.000 0.000 0.224 69 R C 2.418 178.773 176.300 0.092 0.000 1.101 69 R CA 1.186 57.349 56.100 0.106 0.000 0.979 69 R CB -0.200 30.142 30.300 0.071 0.000 0.877 69 R HN 0.095 nan 8.270 nan 0.000 0.441 70 S N 0.062 115.810 115.700 0.080 0.000 2.383 70 S HA -0.149 4.321 4.470 0.000 0.000 0.227 70 S C 2.021 176.684 174.600 0.104 0.000 1.026 70 S CA 0.927 59.168 58.200 0.068 0.000 0.981 70 S CB -0.157 63.068 63.200 0.042 0.000 0.818 70 S HN 0.430 nan 8.310 nan 0.000 0.472 71 c N 0.827 119.518 118.600 0.153 0.000 2.429 71 c HA 0.001 4.571 4.570 0.000 0.000 0.277 71 c C 2.630 176.889 174.090 0.280 0.000 1.262 71 c CA 0.381 56.855 56.329 0.242 0.000 1.733 71 c CB -1.221 41.459 42.510 0.283 0.000 2.010 71 c HN 0.394 nan 8.230 nan 0.000 0.483 72 V N 1.226 121.250 119.914 0.184 0.000 2.332 72 V HA -0.228 3.892 4.120 0.000 0.000 0.248 72 V C 2.095 178.274 176.094 0.142 0.000 1.055 72 V CA 2.284 64.672 62.300 0.147 0.000 1.038 72 V CB -0.627 31.247 31.823 0.085 0.000 0.651 72 V HN 0.557 nan 8.190 nan 0.000 0.450 73 D N -0.699 119.764 120.400 0.105 0.000 2.219 73 D HA -0.121 4.519 4.640 0.000 0.000 0.205 73 D C 2.161 178.498 176.300 0.061 0.000 0.970 73 D CA 0.763 54.806 54.000 0.071 0.000 0.851 73 D CB -0.022 40.808 40.800 0.050 0.000 0.943 73 D HN 0.461 nan 8.370 nan 0.000 0.488 74 E N 0.213 120.456 120.200 0.072 0.000 2.072 74 E HA -0.117 4.233 4.350 0.000 0.000 0.190 74 E C 2.034 178.584 176.600 -0.084 0.000 0.982 74 E CA 0.585 56.976 56.400 -0.015 0.000 0.803 74 E CB -0.372 29.305 29.700 -0.037 0.000 0.755 74 E HN 0.467 nan 8.360 nan 0.000 0.453 75 Y N 1.401 121.714 120.300 0.022 0.000 2.314 75 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 75 Y C 2.319 178.227 175.900 0.015 0.000 1.129 75 Y CA 1.073 59.184 58.100 0.018 0.000 1.201 75 Y CB 0.104 38.574 38.460 0.018 0.000 0.999 75 Y HN 0.091 nan 8.280 nan 0.000 0.541 76 E N -0.900 119.383 120.200 0.139 0.000 2.072 76 E HA -0.196 4.154 4.350 0.000 0.000 0.191 76 E C 2.349 178.975 176.600 0.044 0.000 0.985 76 E CA 1.309 57.758 56.400 0.082 0.000 0.801 76 E CB -0.213 29.525 29.700 0.063 0.000 0.750 76 E HN 0.185 nan 8.360 nan 0.000 0.452 77 S N -0.082 115.632 115.700 0.023 0.000 2.402 77 S HA -0.090 4.380 4.470 0.000 0.000 0.229 77 S C 1.934 176.523 174.600 -0.018 0.000 1.021 77 S CA 0.999 59.199 58.200 0.000 0.000 0.974 77 S CB -0.051 63.142 63.200 -0.011 0.000 0.800 77 S HN 0.322 nan 8.310 nan 0.000 0.484 78 A N 1.440 124.230 122.820 -0.049 0.000 1.874 78 A HA 0.162 4.482 4.320 0.000 0.000 0.214 78 A C 2.057 179.635 177.584 -0.010 0.000 1.189 78 A CA 1.062 53.054 52.037 -0.075 0.000 0.615 78 A CB -0.683 18.188 19.000 -0.216 0.000 0.830 78 A HN 0.590 nan 8.150 nan 0.000 0.443 79 I N -0.005 120.582 120.570 0.029 0.000 2.264 79 I HA -0.234 3.936 4.170 0.000 0.000 0.248 79 I C 2.662 178.800 176.117 0.035 0.000 1.111 79 I CA 1.154 62.483 61.300 0.048 0.000 1.382 79 I CB -0.664 37.375 38.000 0.064 0.000 1.060 79 I HN 0.408 nan 8.210 nan 0.000 0.418 80 G N 0.939 109.756 108.800 0.029 0.000 2.433 80 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 80 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 80 G C 1.464 176.389 174.900 0.040 0.000 1.186 80 G CA 0.656 45.774 45.100 0.029 0.000 0.779 80 G HN 0.296 nan 8.290 nan 0.000 0.543 81 N N 0.443 119.163 118.700 0.032 0.000 2.149 81 N HA -0.042 4.698 4.740 0.000 0.000 0.188 81 N C 2.306 177.851 175.510 0.060 0.000 1.019 81 N CA 0.746 53.819 53.050 0.038 0.000 0.857 81 N CB -0.218 38.274 38.487 0.008 0.000 0.997 81 N HN 0.296 nan 8.380 nan 0.000 0.426 82 L N 0.903 122.161 121.223 0.057 0.000 2.093 82 L HA -0.083 4.257 4.340 0.000 0.000 0.208 82 L C 2.498 179.452 176.870 0.140 0.000 1.085 82 L CA 0.946 55.838 54.840 0.087 0.000 0.755 82 L CB -0.309 41.794 42.059 0.074 0.000 0.904 82 L HN 0.142 nan 8.230 nan 0.000 0.435 83 E N 0.743 121.005 120.200 0.103 0.000 2.072 83 E HA -0.208 4.142 4.350 0.000 0.000 0.190 83 E C 1.900 178.591 176.600 0.152 0.000 0.982 83 E CA 1.207 57.666 56.400 0.098 0.000 0.803 83 E CB 0.144 29.858 29.700 0.023 0.000 0.755 83 E HN 0.496 nan 8.360 nan 0.000 0.453 84 E N 0.285 120.564 120.200 0.132 0.000 2.058 84 E HA -0.192 4.158 4.350 0.000 0.000 0.194 84 E C 2.046 178.821 176.600 0.291 0.000 0.997 84 E CA 1.135 57.639 56.400 0.173 0.000 0.801 84 E CB -0.174 29.631 29.700 0.174 0.000 0.746 84 E HN 0.290 nan 8.360 nan 0.000 0.450 85 A N 0.677 123.643 122.820 0.244 0.000 1.986 85 A HA -0.216 4.104 4.320 0.000 0.000 0.220 85 A C 1.953 179.656 177.584 0.198 0.000 1.171 85 A CA 1.180 53.343 52.037 0.210 0.000 0.640 85 A CB -0.764 18.297 19.000 0.103 0.000 0.811 85 A HN 0.332 nan 8.150 nan 0.000 0.451 86 F N 0.572 120.562 119.950 0.067 0.000 2.186 86 F HA -0.129 4.398 4.527 0.000 0.000 0.299 86 F C 2.318 178.127 175.800 0.015 0.000 1.090 86 F CA 1.936 59.956 58.000 0.033 0.000 1.307 86 F CB -0.030 38.980 39.000 0.017 0.000 1.019 86 F HN 0.353 nan 8.300 nan 0.000 0.489 87 E N -1.072 119.277 120.200 0.248 0.000 2.106 87 E HA -0.226 4.124 4.350 0.000 0.000 0.192 87 E C 1.993 178.550 176.600 -0.072 0.000 0.984 87 E CA 1.244 57.683 56.400 0.065 0.000 0.806 87 E CB -0.378 29.293 29.700 -0.049 0.000 0.750 87 E HN 0.567 nan 8.360 nan 0.000 0.458 88 H N 0.287 119.376 119.070 0.032 0.000 2.389 88 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 88 H C 2.354 177.658 175.328 -0.040 0.000 1.081 88 H CA 0.972 57.018 56.048 -0.003 0.000 1.345 88 H CB -0.083 29.676 29.762 -0.005 0.000 1.393 88 H HN 0.122 nan 8.280 nan 0.000 0.520 89 L N 1.249 122.484 121.223 0.021 0.000 2.079 89 L HA -0.100 4.240 4.340 0.000 0.000 0.210 89 L C 2.507 179.317 176.870 -0.101 0.000 1.081 89 L CA 1.816 56.597 54.840 -0.099 0.000 0.752 89 L CB -0.687 41.202 42.059 -0.284 0.000 0.896 89 L HN 0.140 nan 8.230 nan 0.000 0.433 90 A N -0.768 122.004 122.820 -0.079 0.000 1.898 90 A HA -0.159 4.161 4.320 0.000 0.000 0.216 90 A C 2.312 179.882 177.584 -0.023 0.000 1.181 90 A CA 1.695 53.710 52.037 -0.036 0.000 0.620 90 A CB -1.056 17.966 19.000 0.037 0.000 0.819 90 A HN 0.650 nan 8.150 nan 0.000 0.442 91 S N -1.464 114.221 115.700 -0.026 0.000 2.607 91 S HA 0.352 4.822 4.470 0.000 0.000 0.224 91 S C 1.347 175.946 174.600 -0.003 0.000 0.969 91 S CA 0.920 59.109 58.200 -0.019 0.000 0.927 91 S CB -0.526 62.652 63.200 -0.037 0.000 0.772 91 S HN 1.924 nan 8.310 nan 0.000 0.533 92 G N 1.686 110.481 108.800 -0.008 0.000 2.160 92 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 92 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 92 G C -0.140 174.769 174.900 0.015 0.000 1.008 92 G CA 0.194 45.290 45.100 -0.007 0.000 0.724 92 G HN 0.646 nan 8.290 nan 0.000 0.514 93 D N 0.840 121.270 120.400 0.049 0.000 2.741 93 D HA 0.469 5.109 4.640 0.000 0.000 0.233 93 D C 1.243 177.580 176.300 0.062 0.000 1.160 93 D CA 0.381 54.432 54.000 0.085 0.000 1.003 93 D CB -0.528 40.387 40.800 0.192 0.000 1.064 93 D HN 0.505 nan 8.370 nan 0.000 0.503 94 G N 1.860 110.669 108.800 0.015 0.000 2.343 94 G HA2 0.389 4.349 3.960 0.000 0.000 0.254 94 G HA3 0.389 4.349 3.960 0.000 0.000 0.254 94 G C 0.522 175.409 174.900 -0.022 0.000 1.277 94 G CA -0.024 45.069 45.100 -0.012 0.000 0.909 94 G HN 0.575 nan 8.290 nan 0.000 0.502 95 M N 1.198 120.768 119.600 -0.051 0.000 2.622 95 M HA -0.135 4.345 4.480 0.000 0.000 0.231 95 M C 1.778 177.999 176.300 -0.132 0.000 0.607 95 M CA 1.201 56.462 55.300 -0.066 0.000 0.809 95 M CB -0.959 31.616 32.600 -0.041 0.000 2.862 95 M HN 0.728 nan 8.290 nan 0.000 0.466 96 G N 1.485 110.165 108.800 -0.200 0.000 2.408 96 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 96 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 96 G C 1.174 175.730 174.900 -0.573 0.000 1.150 96 G CA 1.104 45.891 45.100 -0.521 0.000 0.776 96 G HN 0.583 nan 8.290 nan 0.000 0.542 97 M N 0.713 120.143 119.600 -0.283 0.000 2.080 97 M HA -0.120 4.360 4.480 0.000 0.000 0.260 97 M C 2.376 178.616 176.300 -0.100 0.000 1.068 97 M CA 1.923 57.162 55.300 -0.103 0.000 1.109 97 M CB -0.375 32.223 32.600 -0.002 0.000 1.342 97 M HN 0.278 nan 8.290 nan 0.000 0.405 98 N N 0.759 119.404 118.700 -0.093 0.000 2.069 98 N HA -0.245 4.495 4.740 0.000 0.000 0.191 98 N C 1.837 177.301 175.510 -0.077 0.000 1.031 98 N CA 2.094 55.102 53.050 -0.069 0.000 0.852 98 N CB -0.428 38.024 38.487 -0.058 0.000 1.018 98 N HN 0.533 nan 8.380 nan 0.000 0.423 99 M N 0.493 120.028 119.600 -0.108 0.000 2.073 99 M HA -0.214 4.266 4.480 0.000 0.000 0.258 99 M C 1.805 178.053 176.300 -0.087 0.000 1.070 99 M CA 1.782 57.022 55.300 -0.100 0.000 1.103 99 M CB -0.076 32.445 32.600 -0.131 0.000 1.321 99 M HN -0.081 nan 8.290 nan 0.000 0.405 100 K N -0.234 120.100 120.400 -0.110 0.000 2.057 100 K HA -0.080 4.240 4.320 0.000 0.000 0.207 100 K C 1.650 178.234 176.600 -0.028 0.000 1.049 100 K CA 1.288 57.543 56.287 -0.054 0.000 0.931 100 K CB -0.797 31.688 32.500 -0.025 0.000 0.714 100 K HN 0.296 nan 8.250 nan 0.000 0.440 101 V N 0.380 120.276 119.914 -0.031 0.000 2.358 101 V HA -0.243 3.877 4.120 0.000 0.000 0.246 101 V C 1.993 178.070 176.094 -0.029 0.000 1.047 101 V CA 1.895 64.183 62.300 -0.020 0.000 1.035 101 V CB -0.471 31.340 31.823 -0.020 0.000 0.658 101 V HN 0.257 nan 8.190 nan 0.000 0.452 102 S N 0.557 116.235 115.700 -0.036 0.000 2.365 102 S HA -0.264 4.206 4.470 0.000 0.000 0.221 102 S C 2.304 176.881 174.600 -0.039 0.000 1.037 102 S CA 1.657 59.836 58.200 -0.036 0.000 1.060 102 S CB -0.831 62.347 63.200 -0.037 0.000 0.974 102 S HN 0.662 nan 8.310 nan 0.000 0.427 103 A N 2.026 124.823 122.820 -0.039 0.000 1.909 103 A HA -0.227 4.093 4.320 0.000 0.000 0.221 103 A C 2.405 179.959 177.584 -0.051 0.000 1.223 103 A CA 2.597 54.611 52.037 -0.039 0.000 0.658 103 A CB -1.530 17.450 19.000 -0.032 0.000 0.831 103 A HN 0.627 nan 8.150 nan 0.000 0.462 104 A N -0.646 122.145 122.820 -0.049 0.000 1.873 104 A HA -0.143 4.177 4.320 0.000 0.000 0.218 104 A C 2.270 179.797 177.584 -0.095 0.000 1.193 104 A CA 1.740 53.734 52.037 -0.071 0.000 0.629 104 A CB -0.761 18.213 19.000 -0.043 0.000 0.826 104 A HN 0.799 nan 8.150 nan 0.000 0.447 105 L N -0.578 120.606 121.223 -0.065 0.000 2.043 105 L HA -0.254 4.086 4.340 0.000 0.000 0.212 105 L C 1.813 178.642 176.870 -0.068 0.000 1.075 105 L CA 2.403 57.208 54.840 -0.059 0.000 0.752 105 L CB -0.566 41.471 42.059 -0.037 0.000 0.891 105 L HN 0.353 nan 8.230 nan 0.000 0.432 106 D N -0.087 120.277 120.400 -0.061 0.000 2.178 106 D HA -0.136 4.504 4.640 0.000 0.000 0.201 106 D C 2.007 178.261 176.300 -0.077 0.000 0.980 106 D CA 1.313 55.280 54.000 -0.055 0.000 0.842 106 D CB -0.269 40.505 40.800 -0.043 0.000 0.948 106 D HN 0.562 nan 8.370 nan 0.000 0.472 107 G N 0.801 109.531 108.800 -0.116 0.000 2.404 107 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 107 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 107 G C 1.737 176.503 174.900 -0.224 0.000 1.174 107 G CA 1.155 46.154 45.100 -0.167 0.000 0.780 107 G HN 0.382 nan 8.290 nan 0.000 0.537 108 A N 0.904 123.567 122.820 -0.262 0.000 1.902 108 A HA -0.084 4.236 4.320 0.000 0.000 0.217 108 A C 2.070 179.621 177.584 -0.055 0.000 1.181 108 A CA 2.273 54.186 52.037 -0.207 0.000 0.623 108 A CB -0.605 18.317 19.000 -0.131 0.000 0.818 108 A HN 0.381 nan 8.150 nan 0.000 0.443 109 D N -1.099 119.273 120.400 -0.048 0.000 2.117 109 D HA -0.103 4.537 4.640 0.000 0.000 0.197 109 D C 1.949 178.245 176.300 -0.006 0.000 0.987 109 D CA 1.913 55.904 54.000 -0.016 0.000 0.829 109 D CB -0.171 40.617 40.800 -0.019 0.000 0.961 109 D HN 0.353 nan 8.370 nan 0.000 0.460 110 T N -0.765 113.777 114.554 -0.020 0.000 2.788 110 T HA -0.181 4.169 4.350 0.000 0.000 0.268 110 T C 2.149 176.860 174.700 0.018 0.000 1.044 110 T CA 1.191 63.287 62.100 -0.006 0.000 1.139 110 T CB -0.716 68.143 68.868 -0.016 0.000 0.867 110 T HN 0.376 nan 8.240 nan 0.000 0.454 111 c N 1.056 119.677 118.600 0.035 0.000 2.442 111 c HA 0.040 4.610 4.570 0.000 0.000 0.279 111 c C 2.557 176.705 174.090 0.096 0.000 1.237 111 c CA 0.395 56.790 56.329 0.111 0.000 1.722 111 c CB -1.496 41.165 42.510 0.252 0.000 2.056 111 c HN 0.572 nan 8.230 nan 0.000 0.469 112 L N 0.658 121.935 121.223 0.090 0.000 2.054 112 L HA -0.284 4.056 4.340 0.000 0.000 0.220 112 L C 2.283 179.176 176.870 0.039 0.000 1.081 112 L CA 2.712 57.593 54.840 0.068 0.000 0.780 112 L CB -0.623 41.466 42.059 0.050 0.000 0.893 112 L HN 0.510 nan 8.230 nan 0.000 0.438 113 D N -1.144 119.271 120.400 0.024 0.000 2.183 113 D HA -0.171 4.469 4.640 0.000 0.000 0.203 113 D C 1.664 177.964 176.300 0.000 0.000 0.969 113 D CA 0.797 54.803 54.000 0.009 0.000 0.842 113 D CB 0.143 40.945 40.800 0.004 0.000 0.957 113 D HN 0.282 nan 8.370 nan 0.000 0.484 114 D N -0.598 119.806 120.400 0.006 0.000 2.264 114 D HA -0.066 4.574 4.640 0.000 0.000 0.208 114 D C 1.535 177.807 176.300 -0.047 0.000 0.966 114 D CA 0.448 54.441 54.000 -0.012 0.000 0.864 114 D CB 0.590 41.394 40.800 0.007 0.000 0.933 114 D HN 0.161 nan 8.370 nan 0.000 0.499 115 V N 0.520 120.417 119.914 -0.027 0.000 3.562 115 V HA -0.053 4.067 4.120 0.000 0.000 0.270 115 V C 2.053 178.127 176.094 -0.033 0.000 1.418 115 V CA 0.251 62.513 62.300 -0.063 0.000 1.033 115 V CB 0.462 32.278 31.823 -0.013 0.000 0.820 115 V HN 0.131 nan 8.190 nan 0.000 0.441 116 K N 0.612 121.009 120.400 -0.004 0.000 2.280 116 K HA -0.203 4.117 4.320 0.000 0.000 0.202 116 K C 1.920 178.513 176.600 -0.011 0.000 1.047 116 K CA 1.632 57.921 56.287 0.003 0.000 0.942 116 K CB -0.156 32.349 32.500 0.009 0.000 0.739 116 K HN 0.218 nan 8.250 nan 0.000 0.457 117 R N 1.267 121.752 120.500 -0.025 0.000 2.275 117 R HA 0.234 4.574 4.340 0.000 0.000 0.199 117 R C 0.268 176.544 176.300 -0.040 0.000 0.989 117 R CA 0.126 56.209 56.100 -0.028 0.000 1.016 117 R CB -0.268 30.015 30.300 -0.029 0.000 0.918 117 R HN 0.193 nan 8.270 nan 0.000 0.473 118 L N 1.021 122.208 121.223 -0.060 0.000 2.467 118 L HA 0.092 4.432 4.340 0.000 0.000 0.270 118 L C 1.645 178.495 176.870 -0.033 0.000 1.205 118 L CA -0.301 54.496 54.840 -0.072 0.000 0.828 118 L CB 0.473 42.451 42.059 -0.135 0.000 1.101 118 L HN 0.114 nan 8.230 nan 0.000 0.479 119 R N 1.369 121.854 120.500 -0.026 0.000 2.147 119 R HA -0.108 4.232 4.340 0.000 0.000 0.225 119 R C 0.509 176.812 176.300 0.005 0.000 1.120 119 R CA 1.748 57.843 56.100 -0.008 0.000 0.891 119 R CB -0.227 30.070 30.300 -0.004 0.000 0.822 119 R HN 0.596 nan 8.270 nan 0.000 0.433 120 S N 0.567 116.278 115.700 0.017 0.000 2.328 120 S HA 0.344 4.814 4.470 0.000 0.000 0.204 120 S C -0.892 173.747 174.600 0.066 0.000 1.475 120 S CA -0.798 57.422 58.200 0.034 0.000 1.148 120 S CB 0.914 64.134 63.200 0.033 0.000 1.077 120 S HN 0.222 nan 8.310 nan 0.000 0.479 121 V N 1.606 121.560 119.914 0.067 0.000 3.376 121 V HA 0.168 4.288 4.120 0.000 0.000 0.303 121 V C 0.884 177.061 176.094 0.139 0.000 1.100 121 V CA -0.746 61.631 62.300 0.130 0.000 1.126 121 V CB 0.520 32.398 31.823 0.090 0.000 1.085 121 V HN 0.631 nan 8.190 nan 0.000 0.480 122 D N 0.781 121.295 120.400 0.191 0.000 2.325 122 D HA 0.109 4.749 4.640 0.000 0.000 0.251 122 D C 1.071 177.402 176.300 0.052 0.000 1.196 122 D CA 0.046 54.092 54.000 0.077 0.000 0.866 122 D CB 1.502 42.296 40.800 -0.010 0.000 1.101 122 D HN 0.568 nan 8.370 nan 0.000 0.476 123 S N 2.728 118.446 115.700 0.029 0.000 2.369 123 S HA -0.259 4.211 4.470 0.000 0.000 0.225 123 S C 1.990 176.599 174.600 0.014 0.000 1.043 123 S CA 1.533 59.746 58.200 0.021 0.000 1.074 123 S CB -0.451 62.756 63.200 0.011 0.000 0.962 123 S HN 0.688 nan 8.310 nan 0.000 0.433 124 S N 0.838 116.534 115.700 -0.006 0.000 2.378 124 S HA -0.191 4.279 4.470 0.000 0.000 0.229 124 S C 1.924 176.509 174.600 -0.025 0.000 1.052 124 S CA 1.904 60.090 58.200 -0.023 0.000 1.084 124 S CB -0.715 62.456 63.200 -0.048 0.000 0.950 124 S HN 0.323 nan 8.310 nan 0.000 0.440 125 V N 1.306 121.203 119.914 -0.030 0.000 2.287 125 V HA -0.155 3.965 4.120 0.000 0.000 0.248 125 V C 2.499 178.617 176.094 0.040 0.000 1.053 125 V CA 1.956 64.240 62.300 -0.026 0.000 1.027 125 V CB -0.868 30.966 31.823 0.019 0.000 0.646 125 V HN 0.464 nan 8.190 nan 0.000 0.447 126 V N 1.111 121.059 119.914 0.056 0.000 2.261 126 V HA -0.258 3.862 4.120 0.000 0.000 0.246 126 V C 2.355 178.481 176.094 0.054 0.000 1.047 126 V CA 2.350 64.688 62.300 0.064 0.000 1.015 126 V CB -0.882 30.973 31.823 0.053 0.000 0.642 126 V HN 0.632 nan 8.190 nan 0.000 0.446 127 N N 0.696 119.419 118.700 0.037 0.000 2.084 127 N HA -0.144 4.596 4.740 0.000 0.000 0.190 127 N C 1.648 177.184 175.510 0.044 0.000 1.030 127 N CA 1.488 54.558 53.050 0.033 0.000 0.849 127 N CB -0.798 37.701 38.487 0.020 0.000 1.012 127 N HN 0.496 nan 8.380 nan 0.000 0.423 128 N N 1.110 119.834 118.700 0.040 0.000 2.149 128 N HA -0.050 4.690 4.740 0.000 0.000 0.188 128 N C 1.612 177.194 175.510 0.120 0.000 1.019 128 N CA 0.829 53.915 53.050 0.059 0.000 0.857 128 N CB -0.220 38.280 38.487 0.021 0.000 0.997 128 N HN 0.176 nan 8.380 nan 0.000 0.426 129 S N 0.990 116.779 115.700 0.148 0.000 2.382 129 S HA -0.025 4.445 4.470 0.000 0.000 0.228 129 S C 1.793 176.459 174.600 0.110 0.000 1.027 129 S CA 0.966 59.286 58.200 0.200 0.000 0.991 129 S CB 0.091 63.414 63.200 0.206 0.000 0.823 129 S HN 0.387 nan 8.310 nan 0.000 0.469 130 K N 0.502 120.948 120.400 0.076 0.000 2.137 130 K HA 0.056 4.376 4.320 0.000 0.000 0.202 130 K C 2.179 178.805 176.600 0.043 0.000 1.052 130 K CA 1.163 57.480 56.287 0.050 0.000 0.961 130 K CB -0.402 32.121 32.500 0.039 0.000 0.741 130 K HN 0.265 nan 8.250 nan 0.000 0.452 131 T N 2.200 116.784 114.554 0.049 0.000 2.746 131 T HA -0.082 4.268 4.350 0.000 0.000 0.267 131 T C 1.971 176.698 174.700 0.045 0.000 1.039 131 T CA 1.065 63.190 62.100 0.042 0.000 1.142 131 T CB -0.156 68.737 68.868 0.041 0.000 0.866 131 T HN 0.111 nan 8.240 nan 0.000 0.444 132 I N 0.525 121.133 120.570 0.064 0.000 2.394 132 I HA -0.122 4.048 4.170 0.000 0.000 0.251 132 I C 2.548 178.683 176.117 0.031 0.000 1.136 132 I CA 1.074 62.411 61.300 0.061 0.000 1.425 132 I CB -0.194 37.868 38.000 0.104 0.000 1.079 132 I HN 0.143 nan 8.210 nan 0.000 0.425 133 K N 0.608 121.025 120.400 0.028 0.000 2.097 133 K HA -0.120 4.200 4.320 0.000 0.000 0.205 133 K C 1.723 178.329 176.600 0.010 0.000 1.050 133 K CA 1.444 57.738 56.287 0.011 0.000 0.938 133 K CB -0.363 32.144 32.500 0.012 0.000 0.718 133 K HN 0.456 nan 8.250 nan 0.000 0.442 134 N N 0.892 119.601 118.700 0.016 0.000 2.142 134 N HA -0.093 4.647 4.740 0.000 0.000 0.186 134 N C 1.960 177.476 175.510 0.011 0.000 1.023 134 N CA 0.672 53.730 53.050 0.012 0.000 0.852 134 N CB -0.051 38.445 38.487 0.015 0.000 0.998 134 N HN 0.023 nan 8.380 nan 0.000 0.424 135 L N 0.397 121.631 121.223 0.017 0.000 2.017 135 L HA -0.214 4.126 4.340 0.000 0.000 0.208 135 L C 2.336 179.212 176.870 0.011 0.000 1.073 135 L CA 0.894 55.745 54.840 0.017 0.000 0.745 135 L CB -0.532 41.544 42.059 0.028 0.000 0.894 135 L HN 0.392 nan 8.230 nan 0.000 0.432 136 C N 0.069 119.374 119.300 0.008 0.000 2.413 136 C HA -0.129 4.331 4.460 0.000 0.000 0.277 136 C C 2.912 177.899 174.990 -0.005 0.000 1.265 136 C CA 0.761 59.778 59.018 -0.000 0.000 1.752 136 C CB -1.616 26.119 27.740 -0.009 0.000 1.998 136 C HN 0.728 nan 8.230 nan 0.000 0.489 137 G N 0.834 109.632 108.800 -0.004 0.000 2.529 137 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 137 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 137 G C 1.419 176.314 174.900 -0.008 0.000 1.177 137 G CA 1.222 46.319 45.100 -0.006 0.000 0.773 137 G HN 0.542 nan 8.290 nan 0.000 0.573 138 I N 1.432 121.998 120.570 -0.005 0.000 2.099 138 I HA -0.235 3.935 4.170 0.000 0.000 0.239 138 I C 3.365 179.473 176.117 -0.015 0.000 1.066 138 I CA 1.222 62.517 61.300 -0.008 0.000 1.324 138 I CB -0.452 37.545 38.000 -0.005 0.000 1.037 138 I HN 0.262 nan 8.210 nan 0.000 0.401 139 A N 0.826 123.638 122.820 -0.014 0.000 1.948 139 A HA -0.201 4.119 4.320 0.000 0.000 0.220 139 A C 2.346 179.915 177.584 -0.026 0.000 1.177 139 A CA 1.560 53.584 52.037 -0.022 0.000 0.636 139 A CB -0.923 18.069 19.000 -0.013 0.000 0.815 139 A HN 0.411 nan 8.150 nan 0.000 0.449 140 L N -0.716 120.494 121.223 -0.021 0.000 2.012 140 L HA -0.200 4.140 4.340 0.000 0.000 0.210 140 L C 2.608 179.463 176.870 -0.025 0.000 1.073 140 L CA 1.478 56.303 54.840 -0.024 0.000 0.748 140 L CB -0.599 41.447 42.059 -0.021 0.000 0.891 140 L HN 0.291 nan 8.230 nan 0.000 0.431 141 V N 0.306 120.207 119.914 -0.021 0.000 2.233 141 V HA -0.347 3.773 4.120 0.000 0.000 0.247 141 V C 2.316 178.395 176.094 -0.025 0.000 1.050 141 V CA 2.172 64.460 62.300 -0.020 0.000 1.010 141 V CB -0.412 31.402 31.823 -0.016 0.000 0.637 141 V HN 0.318 nan 8.190 nan 0.000 0.444 142 I N 1.224 121.777 120.570 -0.029 0.000 2.185 142 I HA -0.306 3.864 4.170 0.000 0.000 0.246 142 I C 2.666 178.759 176.117 -0.040 0.000 1.088 142 I CA 2.046 63.324 61.300 -0.036 0.000 1.347 142 I CB -0.532 37.441 38.000 -0.045 0.000 1.041 142 I HN 0.534 nan 8.210 nan 0.000 0.415 143 S N 0.223 115.899 115.700 -0.040 0.000 2.442 143 S HA -0.184 4.286 4.470 0.000 0.000 0.236 143 S C 1.472 176.053 174.600 -0.033 0.000 1.007 143 S CA 1.515 59.691 58.200 -0.040 0.000 0.965 143 S CB -0.863 62.313 63.200 -0.041 0.000 0.773 143 S HN 0.560 nan 8.310 nan 0.000 0.504 144 N N 0.351 119.034 118.700 -0.029 0.000 2.463 144 N HA 0.236 4.976 4.740 0.000 0.000 0.181 144 N C 1.432 176.929 175.510 -0.022 0.000 1.078 144 N CA 0.693 53.728 53.050 -0.024 0.000 0.902 144 N CB -0.141 38.334 38.487 -0.021 0.000 0.970 144 N HN 0.440 nan 8.380 nan 0.000 0.451 145 M N 0.311 119.896 119.600 -0.025 0.000 2.509 145 M HA 0.086 4.566 4.480 0.000 0.000 0.250 145 M C -0.302 175.983 176.300 -0.024 0.000 1.132 145 M CA 0.116 55.403 55.300 -0.023 0.000 1.080 145 M CB 0.358 32.943 32.600 -0.025 0.000 1.408 145 M HN 0.006 nan 8.290 nan 0.000 0.484 146 L N 1.439 122.646 121.223 -0.027 0.000 2.485 146 L HA 0.111 4.451 4.340 0.000 0.000 0.275 146 L C -1.912 174.948 176.870 -0.017 0.000 1.207 146 L CA -1.086 53.738 54.840 -0.026 0.000 0.855 146 L CB -0.533 41.510 42.059 -0.027 0.000 1.114 146 L HN -0.135 nan 8.230 nan 0.000 0.485 147 P HA 0.280 nan 4.420 nan 0.000 0.268 147 P C -0.955 176.344 177.300 -0.002 0.000 1.205 147 P CA -0.015 63.081 63.100 -0.007 0.000 0.771 147 P CB 0.662 32.359 31.700 -0.005 0.000 0.858 148 R N 1.905 122.405 120.500 0.000 0.000 2.799 148 R HA 0.563 4.903 4.340 0.000 0.000 0.270 148 R C -0.419 175.884 176.300 0.005 0.000 1.010 148 R CA -0.855 55.247 56.100 0.003 0.000 0.916 148 R CB 1.725 32.025 30.300 0.000 0.000 1.228 148 R HN 0.387 nan 8.270 nan 0.000 0.469 149 N N 0.000 118.704 118.700 0.007 0.000 1.763 149 N HA 0.000 4.740 4.740 0.000 0.000 0.220 149 N CA 0.000 53.055 53.050 0.008 0.000 0.885 149 N CB 0.000 38.494 38.487 0.011 0.000 1.341 149 N HN 0.000 nan 8.380 nan 0.000 0.667