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 1c10_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 1 K CB 0.000 32.409 32.500 -0.152 0.000 1.064 2 V N 4.830 124.734 119.914 -0.015 0.000 2.334 2 V HA 0.424 4.537 4.120 -0.012 0.000 0.281 2 V C -0.442 175.683 176.094 0.051 0.000 1.016 2 V CA -0.598 61.755 62.300 0.089 0.000 0.832 2 V CB 0.422 32.300 31.823 0.091 0.000 0.999 2 V HN 0.565 nan 8.190 nan 0.000 0.439 3 F N 2.683 122.662 119.950 0.048 0.000 2.418 3 F HA 0.560 5.089 4.527 0.003 0.000 0.341 3 F C 1.339 177.097 175.800 -0.069 0.000 1.120 3 F CA 0.551 58.519 58.000 -0.054 0.000 1.232 3 F CB 0.915 39.814 39.000 -0.168 0.000 1.175 3 F HN 0.549 nan 8.300 nan 0.000 0.569 4 G N 2.190 111.034 108.800 0.074 0.000 2.572 4 G HA2 0.200 4.153 3.960 -0.012 0.000 0.261 4 G HA3 0.200 4.153 3.960 -0.012 0.000 0.261 4 G C 0.757 175.555 174.900 -0.171 0.000 1.197 4 G CA -0.555 44.558 45.100 0.021 0.000 0.870 4 G HN 0.770 nan 8.290 nan 0.000 0.548 5 R N -0.263 120.147 120.500 -0.150 0.000 2.075 5 R HA -0.112 4.221 4.340 -0.012 0.000 0.230 5 R C 2.536 178.747 176.300 -0.148 0.000 1.140 5 R CA 2.093 58.040 56.100 -0.255 0.000 0.928 5 R CB -0.766 29.604 30.300 0.117 0.000 0.834 5 R HN 0.550 nan 8.270 nan 0.000 0.429 6 c N 0.863 119.446 118.600 -0.029 0.000 2.413 6 c HA -0.080 4.483 4.570 -0.012 0.000 0.277 6 c C 2.561 176.644 174.090 -0.011 0.000 1.265 6 c CA 0.964 57.290 56.329 -0.005 0.000 1.752 6 c CB -0.944 41.576 42.510 0.017 0.000 1.998 6 c HN 0.661 nan 8.230 nan 0.000 0.489 7 E N 0.444 120.650 120.200 0.010 0.000 2.058 7 E HA -0.261 4.082 4.350 -0.012 0.000 0.194 7 E C 2.037 178.694 176.600 0.094 0.000 0.997 7 E CA 1.308 57.761 56.400 0.089 0.000 0.801 7 E CB -0.212 29.578 29.700 0.151 0.000 0.746 7 E HN 0.520 nan 8.360 nan 0.000 0.450 8 L N 0.727 121.914 121.223 -0.059 0.000 2.093 8 L HA -0.065 4.268 4.340 -0.012 0.000 0.208 8 L C 2.222 178.934 176.870 -0.263 0.000 1.085 8 L CA 2.027 56.632 54.840 -0.392 0.000 0.755 8 L CB -0.695 40.956 42.059 -0.681 0.000 0.904 8 L HN 0.178 nan 8.230 nan 0.000 0.435 9 A N -0.152 122.572 122.820 -0.161 0.000 1.859 9 A HA -0.223 4.090 4.320 -0.012 0.000 0.217 9 A C 2.500 180.054 177.584 -0.051 0.000 1.198 9 A CA 2.374 54.365 52.037 -0.076 0.000 0.629 9 A CB -1.418 17.573 19.000 -0.015 0.000 0.830 9 A HN 0.585 nan 8.150 nan 0.000 0.446 10 A N -0.293 122.511 122.820 -0.027 0.000 1.873 10 A HA 0.033 4.346 4.320 -0.012 0.000 0.218 10 A C 2.550 180.129 177.584 -0.008 0.000 1.193 10 A CA 2.774 54.806 52.037 -0.007 0.000 0.629 10 A CB -1.200 17.808 19.000 0.014 0.000 0.826 10 A HN 1.260 nan 8.150 nan 0.000 0.447 11 A N -1.006 121.813 122.820 -0.001 0.000 1.930 11 A HA -0.072 4.241 4.320 -0.012 0.000 0.217 11 A C 2.254 179.874 177.584 0.059 0.000 1.175 11 A CA 1.752 53.821 52.037 0.053 0.000 0.627 11 A CB -0.514 18.516 19.000 0.050 0.000 0.815 11 A HN 0.558 nan 8.150 nan 0.000 0.443 12 M N -0.958 118.583 119.600 -0.098 0.000 2.175 12 M HA -0.126 4.347 4.480 -0.012 0.000 0.264 12 M C 2.273 178.509 176.300 -0.107 0.000 1.063 12 M CA 1.534 56.740 55.300 -0.156 0.000 1.119 12 M CB -0.295 32.169 32.600 -0.226 0.000 1.377 12 M HN 0.367 nan 8.290 nan 0.000 0.415 13 K N 0.785 121.145 120.400 -0.066 0.000 2.001 13 K HA -0.239 4.074 4.320 -0.012 0.000 0.214 13 K C 2.109 178.672 176.600 -0.062 0.000 1.050 13 K CA 1.835 58.094 56.287 -0.048 0.000 0.934 13 K CB -0.282 32.204 32.500 -0.024 0.000 0.718 13 K HN 0.262 nan 8.250 nan 0.000 0.443 14 R N -0.003 120.452 120.500 -0.075 0.000 2.127 14 R HA -0.158 4.175 4.340 -0.012 0.000 0.238 14 R C 1.283 177.432 176.300 -0.252 0.000 1.134 14 R CA 1.790 57.795 56.100 -0.158 0.000 0.975 14 R CB -0.281 29.905 30.300 -0.189 0.000 0.865 14 R HN 0.363 nan 8.270 nan 0.000 0.447 15 H N -1.195 117.796 119.070 -0.132 0.000 2.543 15 H HA 0.205 4.753 4.556 -0.013 0.000 0.269 15 H C 0.812 176.024 175.328 -0.194 0.000 1.005 15 H CA 0.817 56.767 56.048 -0.164 0.000 1.146 15 H CB 0.779 30.416 29.762 -0.208 0.000 1.353 15 H HN 0.603 nan 8.280 nan 0.000 0.595 16 G N 0.233 108.981 108.800 -0.086 0.000 2.132 16 G HA2 -0.258 3.695 3.960 -0.012 0.000 0.234 16 G HA3 -0.258 3.695 3.960 -0.012 0.000 0.234 16 G C 0.803 175.633 174.900 -0.116 0.000 0.989 16 G CA 0.266 45.323 45.100 -0.071 0.000 0.676 16 G HN 0.297 nan 8.290 nan 0.000 0.522 17 L N 0.974 122.053 121.223 -0.241 0.000 2.509 17 L HA 0.341 4.674 4.340 -0.012 0.000 0.222 17 L C 1.175 177.953 176.870 -0.153 0.000 1.123 17 L CA 0.426 54.992 54.840 -0.457 0.000 0.856 17 L CB -0.111 41.407 42.059 -0.902 0.000 0.985 17 L HN 0.327 nan 8.230 nan 0.000 0.456 18 D N 0.374 120.767 120.400 -0.012 0.000 2.434 18 D HA -0.070 4.563 4.640 -0.012 0.000 0.252 18 D C 0.880 177.286 176.300 0.176 0.000 1.185 18 D CA 0.560 54.630 54.000 0.115 0.000 0.886 18 D CB 0.143 40.987 40.800 0.074 0.000 1.148 18 D HN 0.104 nan 8.370 nan 0.000 0.483 19 N N 2.207 121.065 118.700 0.263 0.000 2.778 19 N HA -0.308 4.425 4.740 -0.012 0.000 0.249 19 N C -0.782 174.873 175.510 0.241 0.000 1.069 19 N CA 0.370 53.552 53.050 0.220 0.000 0.831 19 N CB -1.584 36.971 38.487 0.115 0.000 1.142 19 N HN 0.571 nan 8.380 nan 0.000 0.573 20 Y N 2.358 122.790 120.300 0.220 0.000 2.632 20 Y HA -0.007 4.536 4.550 -0.011 0.000 0.329 20 Y C 1.292 177.376 175.900 0.306 0.000 1.174 20 Y CA 0.574 58.785 58.100 0.186 0.000 1.469 20 Y CB 0.414 38.914 38.460 0.067 0.000 1.242 20 Y HN 0.049 nan 8.280 nan 0.000 0.540 21 R N 3.827 124.150 120.500 -0.296 0.000 3.741 21 R HA -0.222 4.111 4.340 -0.012 0.000 0.292 21 R C 0.989 177.294 176.300 0.009 0.000 1.176 21 R CA 1.039 57.080 56.100 -0.099 0.000 0.794 21 R CB -2.244 28.102 30.300 0.077 0.000 1.213 21 R HN 1.443 nan 8.270 nan 0.000 0.494 22 G N -1.544 107.251 108.800 -0.008 0.000 2.159 22 G HA2 -0.364 3.589 3.960 -0.012 0.000 0.256 22 G HA3 -0.364 3.589 3.960 -0.012 0.000 0.256 22 G C -0.226 174.574 174.900 -0.168 0.000 0.977 22 G CA 0.418 45.456 45.100 -0.105 0.000 0.652 22 G HN 0.382 nan 8.290 nan 0.000 0.531 23 Y N 2.173 122.545 120.300 0.120 0.000 2.367 23 Y HA 0.529 5.072 4.550 -0.012 0.000 0.342 23 Y C 1.209 177.222 175.900 0.189 0.000 0.979 23 Y CA -0.178 57.957 58.100 0.059 0.000 1.161 23 Y CB 1.308 39.639 38.460 -0.214 0.000 1.155 23 Y HN 0.369 nan 8.280 nan 0.000 0.503 24 S N 2.675 118.517 115.700 0.238 0.000 2.584 24 S HA 0.013 4.476 4.470 -0.012 0.000 0.270 24 S C 1.141 175.932 174.600 0.318 0.000 1.346 24 S CA -0.765 57.577 58.200 0.236 0.000 1.018 24 S CB 0.814 64.111 63.200 0.162 0.000 0.899 24 S HN 0.759 nan 8.310 nan 0.000 0.542 25 L N 2.980 124.380 121.223 0.296 0.000 2.021 25 L HA 0.010 4.343 4.340 -0.012 0.000 0.215 25 L C 2.507 179.539 176.870 0.270 0.000 1.074 25 L CA 2.562 57.586 54.840 0.306 0.000 0.760 25 L CB -1.634 40.528 42.059 0.172 0.000 0.889 25 L HN 1.028 nan 8.230 nan 0.000 0.433 26 G N -1.008 107.931 108.800 0.231 0.000 2.485 26 G HA2 -0.319 3.634 3.960 -0.012 0.000 0.221 26 G HA3 -0.319 3.634 3.960 -0.012 0.000 0.221 26 G C 1.474 176.503 174.900 0.215 0.000 1.115 26 G CA 0.915 46.172 45.100 0.261 0.000 0.751 26 G HN 0.515 nan 8.290 nan 0.000 0.567 27 N N 0.007 118.800 118.700 0.156 0.000 2.171 27 N HA -0.090 4.643 4.740 -0.012 0.000 0.184 27 N C 1.956 177.354 175.510 -0.187 0.000 1.021 27 N CA 1.048 54.136 53.050 0.063 0.000 0.854 27 N CB -0.260 38.209 38.487 -0.031 0.000 0.994 27 N HN 0.589 nan 8.380 nan 0.000 0.426 28 W N 1.204 122.441 121.300 -0.105 0.000 2.388 28 W HA -0.026 4.627 4.660 -0.012 0.000 0.294 28 W C 2.319 178.692 176.519 -0.243 0.000 1.212 28 W CA 0.095 57.281 57.345 -0.264 0.000 1.271 28 W CB -0.647 28.663 29.460 -0.250 0.000 1.126 28 W HN -0.195 nan 8.180 nan 0.000 0.535 29 V N -0.555 119.385 119.914 0.043 0.000 2.379 29 V HA -0.310 3.803 4.120 -0.012 0.000 0.245 29 V C 2.184 178.113 176.094 -0.275 0.000 1.044 29 V CA 1.667 63.941 62.300 -0.043 0.000 1.036 29 V CB -1.093 30.757 31.823 0.045 0.000 0.664 29 V HN 0.412 nan 8.190 nan 0.000 0.453 30 c N 0.462 118.762 118.600 -0.499 0.000 2.413 30 c HA -0.146 4.417 4.570 -0.012 0.000 0.276 30 c C 3.102 176.912 174.090 -0.467 0.000 1.236 30 c CA 1.061 56.826 56.329 -0.940 0.000 1.735 30 c CB -1.182 41.007 42.510 -0.535 0.000 2.031 30 c HN 0.584 nan 8.230 nan 0.000 0.474 31 A N 0.310 123.016 122.820 -0.190 0.000 1.877 31 A HA 0.075 4.388 4.320 -0.012 0.000 0.216 31 A C 2.479 179.959 177.584 -0.173 0.000 1.186 31 A CA 2.377 54.340 52.037 -0.123 0.000 0.620 31 A CB -1.224 17.573 19.000 -0.339 0.000 0.822 31 A HN 0.862 nan 8.150 nan 0.000 0.443 32 A N -0.032 122.683 122.820 -0.175 0.000 1.902 32 A HA -0.168 4.145 4.320 -0.012 0.000 0.217 32 A C 2.060 179.540 177.584 -0.173 0.000 1.181 32 A CA 2.437 54.430 52.037 -0.074 0.000 0.623 32 A CB -0.467 18.558 19.000 0.041 0.000 0.818 32 A HN 0.501 nan 8.150 nan 0.000 0.443 33 K N -0.746 119.395 120.400 -0.432 0.000 2.020 33 K HA -0.154 4.159 4.320 -0.012 0.000 0.212 33 K C 1.261 177.404 176.600 -0.762 0.000 1.050 33 K CA 2.073 57.677 56.287 -1.137 0.000 0.929 33 K CB -0.577 30.938 32.500 -1.641 0.000 0.714 33 K HN 0.367 nan 8.250 nan 0.000 0.443 34 F N 0.811 120.564 119.950 -0.328 0.000 2.664 34 F HA 0.169 4.691 4.527 -0.010 0.000 0.296 34 F C 2.033 177.773 175.800 -0.099 0.000 1.125 34 F CA 0.379 58.266 58.000 -0.188 0.000 1.444 34 F CB 0.017 38.932 39.000 -0.142 0.000 1.114 34 F HN 0.064 nan 8.300 nan 0.000 0.576 35 E N -0.303 119.938 120.200 0.068 0.000 2.076 35 E HA -0.077 4.265 4.350 -0.012 0.000 0.190 35 E C 2.034 178.663 176.600 0.049 0.000 0.979 35 E CA 1.621 58.075 56.400 0.089 0.000 0.807 35 E CB -0.259 29.504 29.700 0.104 0.000 0.761 35 E HN 0.367 nan 8.360 nan 0.000 0.454 36 S N -1.128 114.567 115.700 -0.009 0.000 2.787 36 S HA 0.054 4.517 4.470 -0.012 0.000 0.255 36 S C 0.502 175.076 174.600 -0.042 0.000 1.051 36 S CA 0.236 58.440 58.200 0.006 0.000 1.124 36 S CB -0.228 63.002 63.200 0.051 0.000 1.104 36 S HN 0.283 nan 8.310 nan 0.000 0.623 37 N N 0.911 119.498 118.700 -0.189 0.000 2.721 37 N HA -0.222 4.511 4.740 -0.012 0.000 0.249 37 N C -0.828 174.563 175.510 -0.198 0.000 1.072 37 N CA 0.760 53.596 53.050 -0.355 0.000 0.710 37 N CB -1.102 37.286 38.487 -0.165 0.000 0.993 37 N HN 0.507 nan 8.380 nan 0.000 0.547 38 F N -2.783 117.149 119.950 -0.030 0.000 3.018 38 F HA -0.218 4.302 4.527 -0.013 0.000 0.287 38 F C 0.483 176.343 175.800 0.099 0.000 0.813 38 F CA 0.816 58.828 58.000 0.020 0.000 1.209 38 F CB -2.312 36.722 39.000 0.057 0.000 1.321 38 F HN 0.348 nan 8.300 nan 0.000 0.477 39 N N 0.777 119.608 118.700 0.219 0.000 2.469 39 N HA 0.307 5.040 4.740 -0.012 0.000 0.253 39 N C 1.130 176.734 175.510 0.156 0.000 0.970 39 N CA 0.497 53.652 53.050 0.175 0.000 0.940 39 N CB 1.228 39.779 38.487 0.107 0.000 1.128 39 N HN 0.175 nan 8.380 nan 0.000 0.503 40 T N 0.752 115.416 114.554 0.184 0.000 2.897 40 T HA -0.159 4.184 4.350 -0.012 0.000 0.271 40 T C 0.957 175.729 174.700 0.120 0.000 1.084 40 T CA 1.274 63.467 62.100 0.155 0.000 1.123 40 T CB -0.073 68.901 68.868 0.176 0.000 0.865 40 T HN 0.588 nan 8.240 nan 0.000 0.496 41 Q N 0.666 120.529 119.800 0.104 0.000 2.280 41 Q HA 0.482 4.815 4.340 -0.012 0.000 0.201 41 Q C 0.714 176.760 176.000 0.078 0.000 0.890 41 Q CA -0.273 55.584 55.803 0.090 0.000 0.947 41 Q CB 0.304 29.084 28.738 0.070 0.000 1.081 41 Q HN 0.682 nan 8.270 nan 0.000 0.502 42 A N 1.717 124.581 122.820 0.073 0.000 2.440 42 A HA 0.336 4.649 4.320 -0.012 0.000 0.251 42 A C 0.352 177.941 177.584 0.008 0.000 1.089 42 A CA 0.120 52.182 52.037 0.041 0.000 0.779 42 A CB 0.234 19.259 19.000 0.042 0.000 1.022 42 A HN 0.205 nan 8.150 nan 0.000 0.492 43 T N 0.425 114.951 114.554 -0.046 0.000 2.893 43 T HA 0.672 5.015 4.350 -0.012 0.000 0.293 43 T C -0.942 173.677 174.700 -0.136 0.000 1.027 43 T CA -1.047 60.951 62.100 -0.170 0.000 0.988 43 T CB 1.436 70.174 68.868 -0.216 0.000 1.043 43 T HN 0.557 nan 8.240 nan 0.000 0.461 44 N N 1.343 119.939 118.700 -0.173 0.000 2.397 44 N HA 0.366 5.099 4.740 -0.012 0.000 0.291 44 N C -1.099 174.342 175.510 -0.116 0.000 1.065 44 N CA -0.738 52.252 53.050 -0.100 0.000 0.884 44 N CB 3.047 41.509 38.487 -0.042 0.000 1.551 44 N HN 0.633 nan 8.380 nan 0.000 0.487 45 R N 1.411 121.861 120.500 -0.083 0.000 2.390 45 R HA 0.269 4.602 4.340 -0.012 0.000 0.291 45 R C -0.477 175.801 176.300 -0.038 0.000 1.070 45 R CA -0.070 55.990 56.100 -0.067 0.000 1.014 45 R CB 0.371 30.642 30.300 -0.049 0.000 1.007 45 R HN 0.529 nan 8.270 nan 0.000 0.466 46 N N 0.554 119.236 118.700 -0.031 0.000 2.482 46 N HA 0.179 4.912 4.740 -0.012 0.000 0.279 46 N C 0.313 175.812 175.510 -0.018 0.000 1.182 46 N CA -0.621 52.420 53.050 -0.015 0.000 0.969 46 N CB 1.406 39.889 38.487 -0.006 0.000 1.201 46 N HN 0.519 nan 8.380 nan 0.000 0.523 47 T N 0.122 114.670 114.554 -0.010 0.000 2.759 47 T HA -0.170 4.173 4.350 -0.012 0.000 0.269 47 T C 0.899 175.587 174.700 -0.020 0.000 1.042 47 T CA 1.552 63.645 62.100 -0.011 0.000 1.140 47 T CB -0.461 68.405 68.868 -0.003 0.000 0.864 47 T HN 0.716 nan 8.240 nan 0.000 0.455 48 D N 0.097 120.480 120.400 -0.028 0.000 2.371 48 D HA 0.158 4.791 4.640 -0.012 0.000 0.234 48 D C 1.448 177.714 176.300 -0.056 0.000 1.049 48 D CA 0.874 54.846 54.000 -0.046 0.000 0.907 48 D CB -0.828 39.932 40.800 -0.066 0.000 0.891 48 D HN 0.486 nan 8.370 nan 0.000 0.531 49 G N -0.149 108.625 108.800 -0.044 0.000 2.253 49 G HA2 -0.324 3.629 3.960 -0.012 0.000 0.251 49 G HA3 -0.324 3.629 3.960 -0.012 0.000 0.251 49 G C 0.563 175.436 174.900 -0.046 0.000 0.998 49 G CA 0.544 45.619 45.100 -0.041 0.000 0.621 49 G HN 0.893 nan 8.290 nan 0.000 0.524 50 S N -0.384 115.275 115.700 -0.069 0.000 2.606 50 S HA 0.664 5.127 4.470 -0.012 0.000 0.257 50 S C 0.063 174.649 174.600 -0.024 0.000 1.327 50 S CA 1.021 59.183 58.200 -0.063 0.000 0.984 50 S CB 1.741 64.856 63.200 -0.141 0.000 0.941 50 S HN 0.843 nan 8.310 nan 0.000 0.576 51 T N 1.245 115.813 114.554 0.023 0.000 2.933 51 T HA 0.451 4.794 4.350 -0.012 0.000 0.305 51 T C -1.734 172.924 174.700 -0.069 0.000 1.092 51 T CA -0.721 61.331 62.100 -0.080 0.000 1.008 51 T CB 1.469 70.226 68.868 -0.185 0.000 1.102 51 T HN 0.650 nan 8.240 nan 0.000 0.469 52 D N 1.552 121.857 120.400 -0.158 0.000 2.175 52 D HA 0.452 5.085 4.640 -0.012 0.000 0.248 52 D C -0.931 175.217 176.300 -0.254 0.000 1.047 52 D CA 0.012 53.990 54.000 -0.038 0.000 0.883 52 D CB 1.132 41.960 40.800 0.048 0.000 1.180 52 D HN 0.430 nan 8.370 nan 0.000 0.438 53 Y N 0.031 120.394 120.300 0.103 0.000 2.406 53 Y HA 0.497 5.039 4.550 -0.013 0.000 0.340 53 Y C 0.973 176.928 175.900 0.091 0.000 0.975 53 Y CA -0.410 57.742 58.100 0.087 0.000 1.056 53 Y CB 2.242 40.750 38.460 0.080 0.000 1.210 53 Y HN 0.670 nan 8.280 nan 0.000 0.448 54 G N 1.824 110.753 108.800 0.214 0.000 2.725 54 G HA2 -0.288 3.665 3.960 -0.012 0.000 0.220 54 G HA3 -0.288 3.665 3.960 -0.012 0.000 0.220 54 G C 0.444 175.416 174.900 0.120 0.000 1.357 54 G CA -0.102 45.093 45.100 0.158 0.000 0.866 54 G HN 0.816 nan 8.290 nan 0.000 0.548 55 I N -0.291 120.331 120.570 0.088 0.000 2.454 55 I HA 0.075 4.238 4.170 -0.012 0.000 0.254 55 I C 1.994 178.135 176.117 0.039 0.000 1.156 55 I CA 1.451 62.787 61.300 0.059 0.000 1.433 55 I CB -0.104 37.901 38.000 0.007 0.000 1.082 55 I HN 0.370 nan 8.210 nan 0.000 0.432 56 L N 0.150 121.414 121.223 0.068 0.000 2.959 56 L HA 0.216 4.549 4.340 -0.012 0.000 0.259 56 L C 0.007 177.078 176.870 0.335 0.000 1.185 56 L CA -0.171 54.734 54.840 0.107 0.000 0.998 56 L CB 0.281 42.369 42.059 0.048 0.000 1.337 56 L HN 0.137 nan 8.230 nan 0.000 0.555 57 Q N 1.046 120.990 119.800 0.241 0.000 2.453 57 Q HA -0.174 4.159 4.340 -0.012 0.000 0.330 57 Q C -0.246 175.926 176.000 0.287 0.000 1.417 57 Q CA 0.973 56.920 55.803 0.240 0.000 0.902 57 Q CB -1.698 27.171 28.738 0.218 0.000 1.154 57 Q HN 0.491 nan 8.270 nan 0.000 0.395 58 I N 0.972 121.719 120.570 0.295 0.000 2.441 58 I HA 0.093 4.256 4.170 -0.012 0.000 0.287 58 I C 1.261 177.599 176.117 0.369 0.000 1.049 58 I CA -0.033 61.431 61.300 0.273 0.000 1.381 58 I CB 0.645 38.769 38.000 0.208 0.000 1.409 58 I HN 0.147 nan 8.210 nan 0.000 0.523 59 N N 3.615 122.576 118.700 0.435 0.000 2.499 59 N HA 0.033 4.766 4.740 -0.012 0.000 0.281 59 N C 0.993 176.735 175.510 0.388 0.000 1.098 59 N CA -0.102 53.199 53.050 0.419 0.000 0.979 59 N CB 1.415 40.178 38.487 0.459 0.000 1.121 59 N HN 0.717 nan 8.380 nan 0.000 0.466 60 S N 3.155 119.005 115.700 0.250 0.000 2.481 60 S HA -0.115 4.348 4.470 -0.012 0.000 0.231 60 S C 1.768 176.317 174.600 -0.084 0.000 0.996 60 S CA 0.342 58.621 58.200 0.130 0.000 0.942 60 S CB 0.013 63.337 63.200 0.206 0.000 0.768 60 S HN 0.672 nan 8.310 nan 0.000 0.520 61 R N 0.756 121.082 120.500 -0.291 0.000 2.096 61 R HA 0.005 4.338 4.340 -0.012 0.000 0.235 61 R C 1.459 177.275 176.300 -0.807 0.000 1.127 61 R CA 2.047 57.699 56.100 -0.747 0.000 0.968 61 R CB -0.504 28.922 30.300 -1.458 0.000 0.861 61 R HN 0.691 nan 8.270 nan 0.000 0.440 62 W N -3.098 118.038 121.300 -0.273 0.000 2.942 62 W HA 0.200 4.852 4.660 -0.013 0.000 0.260 62 W C 0.945 177.062 176.519 -0.670 0.000 1.101 62 W CA -0.415 56.542 57.345 -0.646 0.000 1.436 62 W CB -0.422 28.320 29.460 -1.196 0.000 0.883 62 W HN 0.083 nan 8.180 nan 0.000 0.646 63 W N 0.839 122.270 121.300 0.217 0.000 2.915 63 W HA 0.187 4.840 4.660 -0.011 0.000 0.276 63 W C 0.784 177.339 176.519 0.061 0.000 1.215 63 W CA 0.266 57.692 57.345 0.135 0.000 1.514 63 W CB 0.160 29.702 29.460 0.137 0.000 1.017 63 W HN -0.310 nan 8.180 nan 0.000 0.598 64 c N -1.017 117.704 118.600 0.202 0.000 3.173 64 c HA 0.539 5.102 4.570 -0.012 0.000 0.310 64 c C -0.602 173.481 174.090 -0.011 0.000 1.306 64 c CA -1.253 55.119 56.329 0.072 0.000 1.426 64 c CB 1.000 43.520 42.510 0.017 0.000 1.800 64 c HN 0.256 nan 8.230 nan 0.000 0.470 65 N N 0.982 119.653 118.700 -0.049 0.000 2.419 65 N HA 0.387 5.120 4.740 -0.012 0.000 0.277 65 N C -0.437 175.017 175.510 -0.094 0.000 1.006 65 N CA -0.093 52.922 53.050 -0.058 0.000 0.923 65 N CB 1.221 39.683 38.487 -0.041 0.000 1.140 65 N HN 0.916 nan 8.380 nan 0.000 0.488 66 D N 2.525 122.884 120.400 -0.068 0.000 2.503 66 D HA 0.161 4.794 4.640 -0.012 0.000 0.218 66 D C 1.119 177.412 176.300 -0.012 0.000 1.183 66 D CA 0.157 54.120 54.000 -0.061 0.000 0.827 66 D CB -0.117 40.679 40.800 -0.007 0.000 1.034 66 D HN 0.805 nan 8.370 nan 0.000 0.510 67 G N 2.167 110.956 108.800 -0.020 0.000 2.196 67 G HA2 -0.400 3.553 3.960 -0.012 0.000 0.268 67 G HA3 -0.400 3.553 3.960 -0.012 0.000 0.268 67 G C 0.864 175.760 174.900 -0.006 0.000 0.975 67 G CA 0.673 45.765 45.100 -0.013 0.000 0.648 67 G HN 0.672 nan 8.290 nan 0.000 0.538 68 R N -1.155 119.347 120.500 0.004 0.000 2.642 68 R HA 0.449 4.782 4.340 -0.012 0.000 0.435 68 R C -0.313 175.983 176.300 -0.008 0.000 1.046 68 R CA 0.236 56.338 56.100 0.003 0.000 1.103 68 R CB -0.038 30.274 30.300 0.020 0.000 1.425 68 R HN 0.132 nan 8.270 nan 0.000 0.586 69 T N 2.480 117.019 114.554 -0.025 0.000 3.250 69 T HA 0.329 4.672 4.350 -0.012 0.000 0.391 69 T C -2.645 172.009 174.700 -0.076 0.000 1.502 69 T CA -1.543 60.523 62.100 -0.056 0.000 1.320 69 T CB 1.375 70.200 68.868 -0.071 0.000 1.102 69 T HN 0.016 nan 8.240 nan 0.000 0.610 70 P HA 0.169 nan 4.420 nan 0.000 0.261 70 P C 1.203 178.453 177.300 -0.083 0.000 1.173 70 P CA 1.116 64.178 63.100 -0.062 0.000 0.760 70 P CB 0.257 31.926 31.700 -0.050 0.000 0.783 71 G N 1.973 110.728 108.800 -0.075 0.000 2.189 71 G HA2 -0.271 3.682 3.960 -0.012 0.000 0.267 71 G HA3 -0.271 3.682 3.960 -0.012 0.000 0.267 71 G C 0.429 175.261 174.900 -0.115 0.000 0.975 71 G CA 0.415 45.466 45.100 -0.081 0.000 0.644 71 G HN 0.810 nan 8.290 nan 0.000 0.537 72 S N -0.135 115.483 115.700 -0.137 0.000 2.593 72 S HA 0.704 5.167 4.470 -0.012 0.000 0.269 72 S C 0.641 175.152 174.600 -0.149 0.000 1.334 72 S CA -0.288 57.795 58.200 -0.194 0.000 1.015 72 S CB 1.504 64.591 63.200 -0.188 0.000 0.912 72 S HN 0.581 nan 8.310 nan 0.000 0.541 73 R N 0.764 121.158 120.500 -0.177 0.000 2.782 73 R HA 0.438 4.771 4.340 -0.012 0.000 0.258 73 R C -0.660 175.583 176.300 -0.094 0.000 1.055 73 R CA -0.824 55.208 56.100 -0.114 0.000 1.065 73 R CB 0.365 30.602 30.300 -0.104 0.000 1.172 73 R HN 0.756 nan 8.270 nan 0.000 0.510 74 N N 1.363 120.032 118.700 -0.052 0.000 2.765 74 N HA 0.153 4.886 4.740 -0.012 0.000 0.277 74 N C 0.317 175.847 175.510 0.034 0.000 1.750 74 N CA -0.062 52.987 53.050 -0.001 0.000 0.827 74 N CB 0.206 38.692 38.487 -0.001 0.000 1.200 74 N HN 0.560 nan 8.380 nan 0.000 0.494 75 L N -0.674 120.566 121.223 0.027 0.000 2.362 75 L HA -0.024 4.309 4.340 -0.012 0.000 0.219 75 L C 1.203 178.206 176.870 0.222 0.000 1.134 75 L CA 0.704 55.595 54.840 0.085 0.000 0.807 75 L CB -0.099 41.928 42.059 -0.055 0.000 0.927 75 L HN 0.464 nan 8.230 nan 0.000 0.447 76 c N -0.428 118.336 118.600 0.273 0.000 2.697 76 c HA 0.162 4.725 4.570 -0.012 0.000 0.267 76 c C 1.299 175.455 174.090 0.111 0.000 1.278 76 c CA -0.439 56.016 56.329 0.211 0.000 1.708 76 c CB -1.543 41.103 42.510 0.227 0.000 1.860 76 c HN 0.726 nan 8.230 nan 0.000 0.589 77 N N 0.564 119.316 118.700 0.087 0.000 2.756 77 N HA -0.197 4.536 4.740 -0.012 0.000 0.248 77 N C -0.818 174.711 175.510 0.031 0.000 1.062 77 N CA 0.527 53.605 53.050 0.047 0.000 0.696 77 N CB -1.246 37.266 38.487 0.041 0.000 0.946 77 N HN 0.678 nan 8.380 nan 0.000 0.548 78 I N -0.508 120.079 120.570 0.028 0.000 2.752 78 I HA 0.458 4.621 4.170 -0.012 0.000 0.295 78 I C -2.388 173.714 176.117 -0.025 0.000 1.219 78 I CA -2.284 59.019 61.300 0.005 0.000 1.030 78 I CB 2.125 40.134 38.000 0.015 0.000 1.259 78 I HN -0.138 nan 8.210 nan 0.000 0.423 79 P HA 0.098 nan 4.420 nan 0.000 0.268 79 P C 0.364 177.576 177.300 -0.148 0.000 1.204 79 P CA -0.199 62.851 63.100 -0.083 0.000 0.768 79 P CB 0.487 32.149 31.700 -0.063 0.000 0.842 80 c N 1.290 119.724 118.600 -0.278 0.000 2.409 80 c HA -0.136 4.427 4.570 -0.012 0.000 0.284 80 c C 2.658 176.495 174.090 -0.421 0.000 1.354 80 c CA 1.652 57.657 56.329 -0.539 0.000 1.787 80 c CB -1.847 39.863 42.510 -1.333 0.000 1.900 80 c HN 0.672 nan 8.230 nan 0.000 0.520 81 S N 2.130 117.684 115.700 -0.244 0.000 2.399 81 S HA -0.136 4.327 4.470 -0.012 0.000 0.231 81 S C 2.009 176.585 174.600 -0.039 0.000 1.022 81 S CA 1.307 59.453 58.200 -0.090 0.000 0.983 81 S CB -0.593 62.582 63.200 -0.042 0.000 0.803 81 S HN 0.661 nan 8.310 nan 0.000 0.480 82 A N 1.471 124.260 122.820 -0.052 0.000 2.024 82 A HA 0.043 4.356 4.320 -0.012 0.000 0.220 82 A C 1.985 179.565 177.584 -0.005 0.000 1.164 82 A CA 1.279 53.302 52.037 -0.022 0.000 0.643 82 A CB -0.689 18.295 19.000 -0.026 0.000 0.806 82 A HN 0.465 nan 8.150 nan 0.000 0.451 83 L N -0.770 120.450 121.223 -0.004 0.000 2.610 83 L HA 0.108 4.441 4.340 -0.012 0.000 0.232 83 L C 1.592 178.512 176.870 0.083 0.000 1.149 83 L CA 1.025 55.889 54.840 0.041 0.000 0.872 83 L CB -0.530 41.577 42.059 0.079 0.000 0.992 83 L HN 0.398 nan 8.230 nan 0.000 0.447 84 L N -2.413 118.861 121.223 0.084 0.000 2.693 84 L HA 0.192 4.525 4.340 -0.012 0.000 0.235 84 L C 1.163 178.081 176.870 0.079 0.000 1.127 84 L CA -0.130 54.773 54.840 0.106 0.000 0.914 84 L CB 0.064 42.201 42.059 0.131 0.000 1.193 84 L HN 0.030 nan 8.230 nan 0.000 0.502 85 S N 0.082 115.816 115.700 0.057 0.000 2.579 85 S HA 0.010 4.473 4.470 -0.012 0.000 0.275 85 S C 1.539 176.183 174.600 0.074 0.000 1.345 85 S CA 0.149 58.379 58.200 0.049 0.000 1.031 85 S CB 1.065 64.283 63.200 0.029 0.000 0.892 85 S HN 0.403 nan 8.310 nan 0.000 0.529 86 S N 1.807 117.546 115.700 0.065 0.000 2.447 86 S HA -0.059 4.404 4.470 -0.012 0.000 0.233 86 S C 0.461 175.141 174.600 0.132 0.000 1.006 86 S CA 0.444 58.694 58.200 0.083 0.000 0.957 86 S CB -0.327 62.874 63.200 0.002 0.000 0.773 86 S HN 0.794 nan 8.310 nan 0.000 0.507 87 D N 2.202 122.651 120.400 0.082 0.000 2.339 87 D HA 0.152 4.785 4.640 -0.012 0.000 0.241 87 D C 0.984 177.285 176.300 0.003 0.000 1.183 87 D CA -0.702 53.338 54.000 0.067 0.000 0.859 87 D CB 0.556 41.381 40.800 0.042 0.000 1.067 87 D HN 0.476 nan 8.370 nan 0.000 0.484 88 I N 0.953 121.482 120.570 -0.068 0.000 3.646 88 I HA -0.004 4.159 4.170 -0.012 0.000 0.301 88 I C 1.172 177.074 176.117 -0.358 0.000 1.276 88 I CA -0.213 60.960 61.300 -0.211 0.000 1.254 88 I CB -0.219 37.581 38.000 -0.333 0.000 1.020 88 I HN 0.086 nan 8.210 nan 0.000 0.473 89 T N 1.951 116.302 114.554 -0.338 0.000 2.635 89 T HA -0.216 4.127 4.350 -0.012 0.000 0.267 89 T C 2.158 176.744 174.700 -0.190 0.000 1.040 89 T CA 2.198 64.113 62.100 -0.309 0.000 1.156 89 T CB -0.265 68.567 68.868 -0.060 0.000 0.863 89 T HN 0.652 nan 8.240 nan 0.000 0.430 90 A N 0.927 123.679 122.820 -0.113 0.000 1.933 90 A HA -0.088 4.225 4.320 -0.012 0.000 0.218 90 A C 2.629 180.159 177.584 -0.091 0.000 1.175 90 A CA 1.989 53.980 52.037 -0.076 0.000 0.628 90 A CB -0.845 18.132 19.000 -0.039 0.000 0.814 90 A HN 0.433 nan 8.150 nan 0.000 0.444 91 S N -0.644 114.991 115.700 -0.109 0.000 2.383 91 S HA -0.102 4.361 4.470 -0.012 0.000 0.227 91 S C 1.900 176.397 174.600 -0.171 0.000 1.026 91 S CA 1.347 59.489 58.200 -0.097 0.000 0.981 91 S CB -0.333 62.819 63.200 -0.080 0.000 0.818 91 S HN 0.356 nan 8.310 nan 0.000 0.472 92 V N 2.805 122.557 119.914 -0.271 0.000 2.358 92 V HA -0.150 3.963 4.120 -0.012 0.000 0.246 92 V C 2.078 177.979 176.094 -0.321 0.000 1.047 92 V CA 1.520 63.599 62.300 -0.369 0.000 1.035 92 V CB -0.795 30.758 31.823 -0.450 0.000 0.658 92 V HN 0.407 nan 8.190 nan 0.000 0.452 93 N N -0.491 118.076 118.700 -0.223 0.000 2.104 93 N HA -0.185 4.548 4.740 -0.012 0.000 0.190 93 N C 1.828 177.254 175.510 -0.141 0.000 1.024 93 N CA 1.768 54.716 53.050 -0.169 0.000 0.853 93 N CB -0.909 37.522 38.487 -0.093 0.000 1.008 93 N HN 0.543 nan 8.380 nan 0.000 0.424 94 c N 0.718 119.252 118.600 -0.110 0.000 2.457 94 c HA 0.182 4.745 4.570 -0.012 0.000 0.278 94 c C 2.712 176.704 174.090 -0.163 0.000 1.309 94 c CA 0.839 57.116 56.329 -0.086 0.000 1.735 94 c CB -1.226 41.265 42.510 -0.032 0.000 1.992 94 c HN 0.468 nan 8.230 nan 0.000 0.493 95 A N 0.353 123.097 122.820 -0.127 0.000 1.933 95 A HA -0.176 4.137 4.320 -0.012 0.000 0.218 95 A C 2.192 179.763 177.584 -0.022 0.000 1.175 95 A CA 1.741 53.787 52.037 0.014 0.000 0.628 95 A CB -0.546 18.417 19.000 -0.061 0.000 0.814 95 A HN 0.752 nan 8.150 nan 0.000 0.444 96 K N -0.388 119.866 120.400 -0.244 0.000 2.057 96 K HA -0.150 4.163 4.320 -0.012 0.000 0.207 96 K C 2.186 178.802 176.600 0.027 0.000 1.049 96 K CA 1.549 57.663 56.287 -0.289 0.000 0.931 96 K CB -0.137 32.004 32.500 -0.599 0.000 0.714 96 K HN 0.425 nan 8.250 nan 0.000 0.440 97 K N 1.086 121.463 120.400 -0.039 0.000 2.097 97 K HA -0.076 4.237 4.320 -0.012 0.000 0.205 97 K C 2.039 178.582 176.600 -0.096 0.000 1.050 97 K CA 0.980 57.276 56.287 0.015 0.000 0.938 97 K CB 0.011 32.549 32.500 0.063 0.000 0.718 97 K HN 0.077 nan 8.250 nan 0.000 0.442 98 I N 0.920 121.253 120.570 -0.396 0.000 2.163 98 I HA -0.254 3.909 4.170 -0.012 0.000 0.240 98 I C 2.100 178.112 176.117 -0.175 0.000 1.081 98 I CA 0.928 61.843 61.300 -0.642 0.000 1.353 98 I CB -0.347 37.016 38.000 -1.062 0.000 1.054 98 I HN -0.082 nan 8.210 nan 0.000 0.407 99 V N -0.608 119.354 119.914 0.080 0.000 2.688 99 V HA -0.219 3.894 4.120 -0.012 0.000 0.256 99 V C 2.210 178.403 176.094 0.164 0.000 1.084 99 V CA 1.902 64.312 62.300 0.182 0.000 1.103 99 V CB -1.010 31.054 31.823 0.402 0.000 0.688 99 V HN 0.335 nan 8.190 nan 0.000 0.480 100 S N -0.093 115.707 115.700 0.166 0.000 2.501 100 S HA -0.073 4.390 4.470 -0.012 0.000 0.220 100 S C 1.686 176.348 174.600 0.104 0.000 0.997 100 S CA 0.816 59.106 58.200 0.150 0.000 0.919 100 S CB -0.285 63.022 63.200 0.178 0.000 0.778 100 S HN 0.685 nan 8.310 nan 0.000 0.523 101 D N 0.982 121.440 120.400 0.097 0.000 2.311 101 D HA -0.027 4.605 4.640 -0.012 0.000 0.212 101 D C 1.407 177.740 176.300 0.055 0.000 0.972 101 D CA 1.470 55.534 54.000 0.107 0.000 0.887 101 D CB -0.207 40.699 40.800 0.176 0.000 0.915 101 D HN 0.471 nan 8.370 nan 0.000 0.497 102 G N -0.642 108.183 108.800 0.043 0.000 2.905 102 G HA2 -0.212 3.741 3.960 -0.012 0.000 0.196 102 G HA3 -0.212 3.741 3.960 -0.012 0.000 0.196 102 G C 0.754 175.669 174.900 0.025 0.000 1.044 102 G CA 0.061 45.179 45.100 0.029 0.000 0.778 102 G HN 0.232 nan 8.290 nan 0.000 0.474 103 N N 2.023 120.726 118.700 0.004 0.000 2.238 103 N HA 0.418 5.151 4.740 -0.012 0.000 0.222 103 N C 1.494 177.021 175.510 0.030 0.000 1.133 103 N CA 1.252 54.310 53.050 0.015 0.000 0.854 103 N CB 0.612 39.090 38.487 -0.016 0.000 1.041 103 N HN 1.253 nan 8.380 nan 0.000 0.510 104 G N 1.899 110.725 108.800 0.043 0.000 2.614 104 G HA2 -0.363 3.590 3.960 -0.012 0.000 0.303 104 G HA3 -0.363 3.590 3.960 -0.012 0.000 0.303 104 G C 0.803 175.582 174.900 -0.202 0.000 1.270 104 G CA 0.441 45.569 45.100 0.047 0.000 0.988 104 G HN 0.293 nan 8.290 nan 0.000 0.551 105 M N 1.061 120.273 119.600 -0.647 0.000 2.618 105 M HA 0.064 4.537 4.480 -0.012 0.000 0.240 105 M C 2.006 178.129 176.300 -0.295 0.000 1.123 105 M CA 0.742 55.508 55.300 -0.890 0.000 1.060 105 M CB -0.377 30.742 32.600 -2.468 0.000 1.535 105 M HN 0.530 nan 8.290 nan 0.000 0.507 106 N N 1.053 119.755 118.700 0.003 0.000 2.519 106 N HA -0.075 4.658 4.740 -0.012 0.000 0.186 106 N C 1.650 177.211 175.510 0.084 0.000 1.062 106 N CA 0.900 54.098 53.050 0.246 0.000 0.910 106 N CB -0.060 38.547 38.487 0.201 0.000 0.958 106 N HN 0.336 nan 8.380 nan 0.000 0.445 107 A N 0.007 122.758 122.820 -0.114 0.000 2.121 107 A HA -0.093 4.219 4.320 -0.012 0.000 0.218 107 A C 0.109 177.462 177.584 -0.386 0.000 1.154 107 A CA 0.534 52.358 52.037 -0.355 0.000 0.679 107 A CB -0.084 18.507 19.000 -0.681 0.000 0.795 107 A HN 0.329 nan 8.150 nan 0.000 0.458 108 W N 0.082 121.372 121.300 -0.018 0.000 2.283 108 W HA 0.376 5.030 4.660 -0.011 0.000 0.317 108 W C 0.568 177.167 176.519 0.133 0.000 1.042 108 W CA -0.871 56.501 57.345 0.044 0.000 1.348 108 W CB 1.145 30.603 29.460 -0.002 0.000 1.216 108 W HN -0.045 nan 8.180 nan 0.000 0.404 109 V N 3.656 123.716 119.914 0.244 0.000 2.392 109 V HA -0.321 3.792 4.120 -0.012 0.000 0.249 109 V C 2.195 178.384 176.094 0.159 0.000 1.059 109 V CA 2.697 65.098 62.300 0.169 0.000 1.051 109 V CB -0.785 31.103 31.823 0.107 0.000 0.658 109 V HN 0.672 nan 8.190 nan 0.000 0.455 110 A N -1.519 121.421 122.820 0.201 0.000 2.016 110 A HA -0.202 4.111 4.320 -0.012 0.000 0.217 110 A C 1.888 179.554 177.584 0.136 0.000 1.162 110 A CA 1.247 53.360 52.037 0.126 0.000 0.662 110 A CB -0.679 18.414 19.000 0.155 0.000 0.812 110 A HN 0.742 nan 8.150 nan 0.000 0.450 111 W N 1.917 123.259 121.300 0.070 0.000 2.379 111 W HA -0.228 4.424 4.660 -0.013 0.000 0.307 111 W C 2.411 178.939 176.519 0.015 0.000 1.200 111 W CA 2.150 59.503 57.345 0.014 0.000 1.297 111 W CB -0.091 29.344 29.460 -0.041 0.000 1.140 111 W HN 0.393 nan 8.180 nan 0.000 0.507 112 R N -0.101 120.466 120.500 0.112 0.000 2.148 112 R HA 0.037 4.370 4.340 -0.012 0.000 0.223 112 R C 1.581 177.736 176.300 -0.241 0.000 1.088 112 R CA 1.889 57.852 56.100 -0.227 0.000 0.985 112 R CB -1.200 29.157 30.300 0.095 0.000 0.880 112 R HN 0.277 nan 8.270 nan 0.000 0.451 113 N N 0.026 118.647 118.700 -0.131 0.000 2.416 113 N HA 0.042 4.775 4.740 -0.012 0.000 0.177 113 N C 1.011 176.398 175.510 -0.205 0.000 1.036 113 N CA 0.525 53.490 53.050 -0.142 0.000 0.901 113 N CB 0.264 38.696 38.487 -0.092 0.000 0.976 113 N HN 0.255 nan 8.380 nan 0.000 0.444 114 R N -1.551 118.801 120.500 -0.247 0.000 2.544 114 R HA 0.310 4.643 4.340 -0.012 0.000 0.303 114 R C 0.502 176.706 176.300 -0.160 0.000 0.939 114 R CA 0.024 55.952 56.100 -0.288 0.000 1.102 114 R CB 0.472 30.418 30.300 -0.589 0.000 1.440 114 R HN 0.189 nan 8.270 nan 0.000 0.532 115 c N 0.545 118.972 118.600 -0.288 0.000 2.553 115 c HA 0.187 4.750 4.570 -0.012 0.000 0.447 115 c C 1.000 174.814 174.090 -0.459 0.000 1.351 115 c CA -0.380 55.789 56.329 -0.267 0.000 2.354 115 c CB 0.227 42.562 42.510 -0.290 0.000 2.905 115 c HN 0.253 nan 8.230 nan 0.000 0.554 116 K N 1.399 121.219 120.400 -0.966 0.000 2.491 116 K HA 0.292 4.605 4.320 -0.012 0.000 0.279 116 K C 1.093 177.486 176.600 -0.345 0.000 1.026 116 K CA 1.280 57.038 56.287 -0.881 0.000 1.070 116 K CB -0.217 31.621 32.500 -1.104 0.000 0.887 116 K HN 0.665 nan 8.250 nan 0.000 0.481 117 G N 2.626 111.328 108.800 -0.164 0.000 2.148 117 G HA2 -0.286 3.667 3.960 -0.012 0.000 0.254 117 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.254 117 G C 0.117 174.991 174.900 -0.044 0.000 0.981 117 G CA 0.719 45.773 45.100 -0.076 0.000 0.670 117 G HN 0.841 nan 8.290 nan 0.000 0.528 118 T N -2.808 111.730 114.554 -0.026 0.000 2.938 118 T HA 0.573 4.916 4.350 -0.012 0.000 0.285 118 T C -0.272 174.470 174.700 0.070 0.000 1.028 118 T CA 0.113 62.229 62.100 0.027 0.000 1.005 118 T CB 2.194 71.101 68.868 0.065 0.000 1.157 118 T HN 0.099 nan 8.240 nan 0.000 0.550 119 D N 1.238 121.679 120.400 0.069 0.000 2.508 119 D HA 0.162 4.795 4.640 -0.012 0.000 0.224 119 D C 1.542 177.917 176.300 0.126 0.000 1.171 119 D CA -0.550 53.493 54.000 0.072 0.000 1.006 119 D CB -0.214 40.602 40.800 0.026 0.000 1.073 119 D HN 0.520 nan 8.370 nan 0.000 0.513 120 V N 1.599 121.643 119.914 0.217 0.000 3.078 120 V HA -0.170 3.943 4.120 -0.012 0.000 0.265 120 V C 1.962 178.259 176.094 0.339 0.000 1.122 120 V CA 1.351 63.899 62.300 0.414 0.000 1.141 120 V CB -0.761 31.282 31.823 0.366 0.000 0.735 120 V HN 0.559 nan 8.190 nan 0.000 0.498 121 Q N 1.307 121.214 119.800 0.178 0.000 2.226 121 Q HA -0.157 4.176 4.340 -0.012 0.000 0.204 121 Q C 2.147 178.192 176.000 0.076 0.000 0.975 121 Q CA 1.855 57.735 55.803 0.128 0.000 0.866 121 Q CB -0.325 28.462 28.738 0.082 0.000 0.915 121 Q HN 0.719 nan 8.270 nan 0.000 0.440 122 A N 0.274 123.087 122.820 -0.012 0.000 1.978 122 A HA -0.180 4.133 4.320 -0.012 0.000 0.220 122 A C 1.404 178.871 177.584 -0.195 0.000 1.170 122 A CA 1.188 53.126 52.037 -0.165 0.000 0.636 122 A CB -1.144 17.663 19.000 -0.322 0.000 0.810 122 A HN 0.675 nan 8.150 nan 0.000 0.448 123 W N 0.076 121.412 121.300 0.060 0.000 2.525 123 W HA 0.050 4.702 4.660 -0.014 0.000 0.259 123 W C 1.654 178.201 176.519 0.048 0.000 1.253 123 W CA 0.862 58.245 57.345 0.063 0.000 1.262 123 W CB -0.169 29.338 29.460 0.079 0.000 1.122 123 W HN 0.521 nan 8.180 nan 0.000 0.607 124 I N -2.542 118.152 120.570 0.206 0.000 4.082 124 I HA 0.323 4.486 4.170 -0.012 0.000 0.337 124 I C 1.015 177.174 176.117 0.071 0.000 1.352 124 I CA -0.567 60.812 61.300 0.133 0.000 1.097 124 I CB -0.325 37.747 38.000 0.121 0.000 1.048 124 I HN -0.330 nan 8.210 nan 0.000 0.393 125 R N 2.139 122.664 120.500 0.041 0.000 2.522 125 R HA 0.293 4.626 4.340 -0.012 0.000 0.284 125 R C 1.320 177.627 176.300 0.012 0.000 1.032 125 R CA 1.583 57.690 56.100 0.012 0.000 1.049 125 R CB 0.376 30.662 30.300 -0.022 0.000 0.956 125 R HN 0.589 nan 8.270 nan 0.000 0.422 126 G N 2.325 111.132 108.800 0.012 0.000 2.241 126 G HA2 -0.303 3.650 3.960 -0.012 0.000 0.244 126 G HA3 -0.303 3.650 3.960 -0.012 0.000 0.244 126 G C 0.067 174.977 174.900 0.017 0.000 0.998 126 G CA 0.042 45.148 45.100 0.011 0.000 0.621 126 G HN 0.675 nan 8.290 nan 0.000 0.519 127 c N 2.327 120.941 118.600 0.024 0.000 2.593 127 c HA 0.586 5.149 4.570 -0.012 0.000 0.409 127 c C 1.189 175.291 174.090 0.019 0.000 1.304 127 c CA -0.812 55.531 56.329 0.024 0.000 2.007 127 c CB 0.656 43.185 42.510 0.030 0.000 2.614 127 c HN 0.428 nan 8.230 nan 0.000 0.585 128 R N 2.294 122.803 120.500 0.015 0.000 2.309 128 R HA 0.347 4.680 4.340 -0.012 0.000 0.331 128 R C -0.489 175.818 176.300 0.012 0.000 1.116 128 R CA -0.136 55.971 56.100 0.012 0.000 0.970 128 R CB 0.032 30.337 30.300 0.009 0.000 1.024 128 R HN 0.508 nan 8.270 nan 0.000 0.472 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502