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 193l_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 0.000 176.617 176.600 0.029 0.000 0.988 1 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 1 K CB 0.000 32.404 32.500 -0.161 0.000 1.064 2 V N 5.200 125.113 119.914 -0.002 0.000 2.333 2 V HA 0.404 4.516 4.120 -0.012 0.000 0.274 2 V C -0.263 175.865 176.094 0.056 0.000 1.028 2 V CA -0.505 61.857 62.300 0.102 0.000 0.851 2 V CB 0.227 32.107 31.823 0.095 0.000 1.000 2 V HN 0.550 nan 8.190 nan 0.000 0.456 3 F N 2.634 122.608 119.950 0.040 0.000 2.410 3 F HA 0.565 5.094 4.527 0.003 0.000 0.334 3 F C 1.298 177.033 175.800 -0.108 0.000 1.134 3 F CA 0.491 58.451 58.000 -0.068 0.000 1.227 3 F CB 0.830 39.725 39.000 -0.175 0.000 1.194 3 F HN 0.538 nan 8.300 nan 0.000 0.571 4 G N 1.575 110.410 108.800 0.058 0.000 2.507 4 G HA2 0.227 4.180 3.960 -0.012 0.000 0.271 4 G HA3 0.227 4.180 3.960 -0.012 0.000 0.271 4 G C 0.738 175.520 174.900 -0.197 0.000 1.189 4 G CA -0.582 44.513 45.100 -0.008 0.000 0.859 4 G HN 0.769 nan 8.290 nan 0.000 0.542 5 R N -0.003 120.391 120.500 -0.178 0.000 2.097 5 R HA -0.144 4.188 4.340 -0.012 0.000 0.236 5 R C 2.347 178.551 176.300 -0.161 0.000 1.135 5 R CA 2.274 58.214 56.100 -0.267 0.000 0.934 5 R CB -0.665 29.709 30.300 0.123 0.000 0.846 5 R HN 0.543 nan 8.270 nan 0.000 0.431 6 c N 0.517 119.092 118.600 -0.041 0.000 2.432 6 c HA -0.007 4.555 4.570 -0.012 0.000 0.280 6 c C 2.501 176.584 174.090 -0.013 0.000 1.353 6 c CA 0.560 56.882 56.329 -0.012 0.000 1.766 6 c CB -0.772 41.745 42.510 0.012 0.000 1.924 6 c HN 0.647 nan 8.230 nan 0.000 0.509 7 E N 0.685 120.889 120.200 0.006 0.000 2.072 7 E HA -0.218 4.125 4.350 -0.012 0.000 0.191 7 E C 2.055 178.726 176.600 0.118 0.000 0.985 7 E CA 0.995 57.449 56.400 0.091 0.000 0.801 7 E CB -0.131 29.650 29.700 0.136 0.000 0.750 7 E HN 0.515 nan 8.360 nan 0.000 0.452 8 L N 0.853 122.059 121.223 -0.028 0.000 2.056 8 L HA -0.033 4.300 4.340 -0.012 0.000 0.207 8 L C 2.285 179.011 176.870 -0.240 0.000 1.078 8 L CA 2.073 56.702 54.840 -0.350 0.000 0.749 8 L CB -0.745 40.937 42.059 -0.628 0.000 0.901 8 L HN 0.152 nan 8.230 nan 0.000 0.433 9 A N -0.238 122.493 122.820 -0.147 0.000 1.892 9 A HA -0.209 4.104 4.320 -0.012 0.000 0.218 9 A C 2.467 180.026 177.584 -0.042 0.000 1.188 9 A CA 2.249 54.248 52.037 -0.062 0.000 0.631 9 A CB -1.321 17.678 19.000 -0.002 0.000 0.822 9 A HN 0.590 nan 8.150 nan 0.000 0.447 10 A N -0.358 122.448 122.820 -0.023 0.000 1.902 10 A HA 0.154 4.466 4.320 -0.012 0.000 0.217 10 A C 2.527 180.107 177.584 -0.006 0.000 1.181 10 A CA 2.228 54.263 52.037 -0.005 0.000 0.623 10 A CB -1.057 17.951 19.000 0.014 0.000 0.818 10 A HN 1.130 nan 8.150 nan 0.000 0.443 11 A N -0.648 122.172 122.820 -0.000 0.000 1.902 11 A HA -0.116 4.196 4.320 -0.012 0.000 0.217 11 A C 2.268 179.877 177.584 0.041 0.000 1.181 11 A CA 1.823 53.887 52.037 0.045 0.000 0.623 11 A CB -0.525 18.485 19.000 0.018 0.000 0.818 11 A HN 0.534 nan 8.150 nan 0.000 0.443 12 M N -1.061 118.481 119.600 -0.097 0.000 2.175 12 M HA -0.132 4.340 4.480 -0.012 0.000 0.264 12 M C 2.270 178.506 176.300 -0.107 0.000 1.063 12 M CA 1.959 57.168 55.300 -0.152 0.000 1.119 12 M CB -0.264 32.210 32.600 -0.211 0.000 1.377 12 M HN 0.475 nan 8.290 nan 0.000 0.415 13 K N 0.329 120.690 120.400 -0.064 0.000 2.057 13 K HA -0.153 4.159 4.320 -0.012 0.000 0.207 13 K C 2.212 178.777 176.600 -0.058 0.000 1.049 13 K CA 1.257 57.517 56.287 -0.046 0.000 0.931 13 K CB -0.068 32.422 32.500 -0.018 0.000 0.714 13 K HN 0.108 nan 8.250 nan 0.000 0.440 14 R N -0.176 120.283 120.500 -0.067 0.000 2.120 14 R HA -0.121 4.212 4.340 -0.012 0.000 0.234 14 R C 1.116 177.275 176.300 -0.236 0.000 1.123 14 R CA 1.623 57.639 56.100 -0.140 0.000 0.975 14 R CB -0.189 30.015 30.300 -0.161 0.000 0.866 14 R HN 0.423 nan 8.270 nan 0.000 0.446 15 H N -1.588 117.405 119.070 -0.129 0.000 2.533 15 H HA 0.149 4.697 4.556 -0.014 0.000 0.271 15 H C 0.924 176.134 175.328 -0.197 0.000 1.000 15 H CA 0.654 56.603 56.048 -0.164 0.000 1.149 15 H CB 0.493 30.132 29.762 -0.204 0.000 1.375 15 H HN 0.507 nan 8.280 nan 0.000 0.582 16 G N 0.425 109.173 108.800 -0.087 0.000 2.143 16 G HA2 -0.288 3.665 3.960 -0.012 0.000 0.248 16 G HA3 -0.288 3.665 3.960 -0.012 0.000 0.248 16 G C 0.932 175.763 174.900 -0.115 0.000 0.991 16 G CA 0.433 45.489 45.100 -0.074 0.000 0.689 16 G HN 0.450 nan 8.290 nan 0.000 0.522 17 L N -0.141 120.933 121.223 -0.249 0.000 2.341 17 L HA 0.143 4.475 4.340 -0.012 0.000 0.214 17 L C 1.332 178.123 176.870 -0.132 0.000 1.115 17 L CA 0.396 54.962 54.840 -0.456 0.000 0.820 17 L CB -0.054 41.433 42.059 -0.954 0.000 0.944 17 L HN 0.261 nan 8.230 nan 0.000 0.452 18 D N 1.334 121.733 120.400 -0.001 0.000 2.412 18 D HA -0.066 4.566 4.640 -0.012 0.000 0.257 18 D C 0.542 176.947 176.300 0.176 0.000 1.217 18 D CA 0.488 54.565 54.000 0.128 0.000 0.897 18 D CB 0.151 41.001 40.800 0.082 0.000 1.132 18 D HN 0.100 nan 8.370 nan 0.000 0.493 19 N N 2.324 121.183 118.700 0.265 0.000 2.850 19 N HA -0.306 4.427 4.740 -0.012 0.000 0.249 19 N C -0.615 175.033 175.510 0.229 0.000 1.060 19 N CA 0.328 53.506 53.050 0.213 0.000 0.825 19 N CB -1.895 36.658 38.487 0.111 0.000 1.132 19 N HN 0.541 nan 8.380 nan 0.000 0.564 20 Y N 2.748 123.184 120.300 0.227 0.000 2.569 20 Y HA 0.048 4.591 4.550 -0.011 0.000 0.332 20 Y C 1.301 177.397 175.900 0.328 0.000 1.120 20 Y CA 0.528 58.740 58.100 0.188 0.000 1.416 20 Y CB 0.429 38.923 38.460 0.057 0.000 1.210 20 Y HN 0.035 nan 8.280 nan 0.000 0.528 21 R N 3.800 124.123 120.500 -0.295 0.000 3.758 21 R HA -0.207 4.125 4.340 -0.012 0.000 0.299 21 R C 0.991 177.282 176.300 -0.015 0.000 1.182 21 R CA 0.986 57.031 56.100 -0.092 0.000 0.809 21 R CB -2.255 28.130 30.300 0.141 0.000 1.249 21 R HN 1.462 nan 8.270 nan 0.000 0.497 22 G N -1.474 107.303 108.800 -0.039 0.000 2.159 22 G HA2 -0.373 3.579 3.960 -0.012 0.000 0.256 22 G HA3 -0.373 3.579 3.960 -0.012 0.000 0.256 22 G C -0.218 174.558 174.900 -0.205 0.000 0.977 22 G CA 0.484 45.500 45.100 -0.140 0.000 0.652 22 G HN 0.374 nan 8.290 nan 0.000 0.531 23 Y N 2.392 122.758 120.300 0.111 0.000 2.404 23 Y HA 0.521 5.063 4.550 -0.012 0.000 0.344 23 Y C 1.258 177.277 175.900 0.198 0.000 0.970 23 Y CA -0.234 57.900 58.100 0.057 0.000 1.180 23 Y CB 1.121 39.460 38.460 -0.201 0.000 1.138 23 Y HN 0.365 nan 8.280 nan 0.000 0.510 24 S N 2.332 118.177 115.700 0.241 0.000 2.576 24 S HA -0.016 4.447 4.470 -0.012 0.000 0.272 24 S C 1.173 175.971 174.600 0.331 0.000 1.352 24 S CA -0.751 57.595 58.200 0.242 0.000 1.021 24 S CB 0.777 64.076 63.200 0.166 0.000 0.887 24 S HN 0.747 nan 8.310 nan 0.000 0.542 25 L N 2.685 124.092 121.223 0.305 0.000 2.081 25 L HA 0.017 4.349 4.340 -0.012 0.000 0.212 25 L C 2.487 179.527 176.870 0.282 0.000 1.080 25 L CA 2.459 57.490 54.840 0.318 0.000 0.754 25 L CB -1.562 40.606 42.059 0.182 0.000 0.893 25 L HN 1.022 nan 8.230 nan 0.000 0.433 26 G N -1.078 107.868 108.800 0.243 0.000 2.450 26 G HA2 -0.313 3.639 3.960 -0.012 0.000 0.220 26 G HA3 -0.313 3.639 3.960 -0.012 0.000 0.220 26 G C 1.504 176.534 174.900 0.218 0.000 1.130 26 G CA 0.846 46.112 45.100 0.277 0.000 0.760 26 G HN 0.481 nan 8.290 nan 0.000 0.557 27 N N 0.148 118.942 118.700 0.157 0.000 2.142 27 N HA -0.108 4.625 4.740 -0.012 0.000 0.186 27 N C 1.999 177.388 175.510 -0.201 0.000 1.023 27 N CA 1.201 54.283 53.050 0.053 0.000 0.852 27 N CB -0.279 38.173 38.487 -0.058 0.000 0.998 27 N HN 0.591 nan 8.380 nan 0.000 0.424 28 W N 1.177 122.416 121.300 -0.101 0.000 2.381 28 W HA -0.037 4.615 4.660 -0.012 0.000 0.301 28 W C 2.346 178.727 176.519 -0.231 0.000 1.205 28 W CA 0.086 57.279 57.345 -0.253 0.000 1.285 28 W CB -0.679 28.640 29.460 -0.234 0.000 1.133 28 W HN -0.190 nan 8.180 nan 0.000 0.521 29 V N -0.465 119.491 119.914 0.070 0.000 2.358 29 V HA -0.319 3.793 4.120 -0.012 0.000 0.246 29 V C 2.167 178.093 176.094 -0.279 0.000 1.047 29 V CA 1.704 64.002 62.300 -0.002 0.000 1.035 29 V CB -1.178 30.712 31.823 0.111 0.000 0.658 29 V HN 0.425 nan 8.190 nan 0.000 0.452 30 c N 0.485 118.760 118.600 -0.543 0.000 2.429 30 c HA -0.102 4.460 4.570 -0.012 0.000 0.277 30 c C 3.092 176.846 174.090 -0.560 0.000 1.262 30 c CA 0.901 56.578 56.329 -1.087 0.000 1.733 30 c CB -1.192 40.911 42.510 -0.678 0.000 2.010 30 c HN 0.578 nan 8.230 nan 0.000 0.483 31 A N 0.409 123.085 122.820 -0.240 0.000 1.877 31 A HA 0.081 4.393 4.320 -0.012 0.000 0.216 31 A C 2.492 179.940 177.584 -0.227 0.000 1.186 31 A CA 2.319 54.257 52.037 -0.165 0.000 0.620 31 A CB -1.222 17.562 19.000 -0.360 0.000 0.822 31 A HN 0.857 nan 8.150 nan 0.000 0.443 32 A N -0.094 122.594 122.820 -0.219 0.000 1.902 32 A HA -0.156 4.157 4.320 -0.012 0.000 0.217 32 A C 2.061 179.480 177.584 -0.274 0.000 1.181 32 A CA 2.415 54.380 52.037 -0.120 0.000 0.623 32 A CB -0.429 18.597 19.000 0.043 0.000 0.818 32 A HN 0.493 nan 8.150 nan 0.000 0.443 33 K N -0.503 119.518 120.400 -0.631 0.000 2.009 33 K HA -0.127 4.186 4.320 -0.012 0.000 0.210 33 K C 1.298 177.367 176.600 -0.884 0.000 1.049 33 K CA 1.974 57.459 56.287 -1.336 0.000 0.929 33 K CB -0.656 30.756 32.500 -1.814 0.000 0.714 33 K HN 0.355 nan 8.250 nan 0.000 0.440 34 F N 1.150 120.875 119.950 -0.375 0.000 2.512 34 F HA 0.121 4.642 4.527 -0.010 0.000 0.296 34 F C 2.082 177.810 175.800 -0.120 0.000 1.110 34 F CA 0.585 58.458 58.000 -0.211 0.000 1.446 34 F CB -0.116 38.788 39.000 -0.160 0.000 1.092 34 F HN 0.099 nan 8.300 nan 0.000 0.554 35 E N -0.303 119.909 120.200 0.020 0.000 2.086 35 E HA -0.049 4.294 4.350 -0.012 0.000 0.190 35 E C 1.945 178.562 176.600 0.027 0.000 0.975 35 E CA 1.577 58.014 56.400 0.061 0.000 0.813 35 E CB -0.232 29.514 29.700 0.077 0.000 0.768 35 E HN 0.396 nan 8.360 nan 0.000 0.457 36 S N -0.742 114.939 115.700 -0.031 0.000 2.787 36 S HA 0.105 4.567 4.470 -0.012 0.000 0.255 36 S C 0.456 175.027 174.600 -0.048 0.000 1.051 36 S CA 0.132 58.327 58.200 -0.009 0.000 1.124 36 S CB 0.265 63.487 63.200 0.037 0.000 1.104 36 S HN 0.065 nan 8.310 nan 0.000 0.623 37 N N 1.107 119.691 118.700 -0.194 0.000 2.747 37 N HA -0.215 4.517 4.740 -0.012 0.000 0.249 37 N C -0.454 174.963 175.510 -0.155 0.000 1.107 37 N CA 0.894 53.761 53.050 -0.304 0.000 0.707 37 N CB -2.355 36.058 38.487 -0.123 0.000 1.054 37 N HN 0.552 nan 8.380 nan 0.000 0.555 38 F N -3.715 116.218 119.950 -0.029 0.000 2.953 38 F HA -0.266 4.254 4.527 -0.013 0.000 0.292 38 F C 0.767 176.633 175.800 0.110 0.000 0.747 38 F CA 0.727 58.741 58.000 0.025 0.000 1.222 38 F CB -2.111 36.928 39.000 0.066 0.000 1.457 38 F HN 0.417 nan 8.300 nan 0.000 0.383 39 N N 0.841 119.675 118.700 0.223 0.000 2.437 39 N HA 0.296 5.029 4.740 -0.012 0.000 0.259 39 N C 1.180 176.786 175.510 0.160 0.000 0.983 39 N CA 0.576 53.733 53.050 0.178 0.000 0.937 39 N CB 1.241 39.793 38.487 0.109 0.000 1.122 39 N HN 0.199 nan 8.380 nan 0.000 0.499 40 T N 0.769 115.437 114.554 0.190 0.000 2.929 40 T HA -0.129 4.214 4.350 -0.012 0.000 0.271 40 T C 0.966 175.740 174.700 0.123 0.000 1.085 40 T CA 1.210 63.406 62.100 0.160 0.000 1.125 40 T CB -0.079 68.902 68.868 0.187 0.000 0.874 40 T HN 0.584 nan 8.240 nan 0.000 0.494 41 Q N 0.795 120.658 119.800 0.106 0.000 2.360 41 Q HA 0.457 4.790 4.340 -0.012 0.000 0.202 41 Q C 0.787 176.835 176.000 0.079 0.000 0.915 41 Q CA -0.193 55.665 55.803 0.091 0.000 0.943 41 Q CB 0.164 28.945 28.738 0.071 0.000 1.064 41 Q HN 0.696 nan 8.270 nan 0.000 0.511 42 A N 1.851 124.715 122.820 0.074 0.000 2.511 42 A HA 0.279 4.592 4.320 -0.012 0.000 0.242 42 A C 0.396 177.987 177.584 0.013 0.000 1.069 42 A CA 0.270 52.332 52.037 0.043 0.000 0.763 42 A CB 0.126 19.153 19.000 0.044 0.000 1.001 42 A HN 0.225 nan 8.150 nan 0.000 0.498 43 T N 0.266 114.795 114.554 -0.041 0.000 2.909 43 T HA 0.704 5.047 4.350 -0.012 0.000 0.299 43 T C -0.878 173.742 174.700 -0.133 0.000 1.073 43 T CA -0.973 61.030 62.100 -0.162 0.000 0.999 43 T CB 1.411 70.160 68.868 -0.200 0.000 1.098 43 T HN 0.614 nan 8.240 nan 0.000 0.477 44 N N 0.214 118.807 118.700 -0.179 0.000 2.425 44 N HA 0.530 5.263 4.740 -0.012 0.000 0.289 44 N C -1.320 174.119 175.510 -0.119 0.000 1.074 44 N CA -0.833 52.155 53.050 -0.104 0.000 0.905 44 N CB 2.191 40.649 38.487 -0.047 0.000 1.586 44 N HN 0.586 nan 8.380 nan 0.000 0.490 45 R N 1.252 121.703 120.500 -0.082 0.000 2.441 45 R HA 0.385 4.717 4.340 -0.012 0.000 0.284 45 R C -0.751 175.529 176.300 -0.034 0.000 1.070 45 R CA -0.161 55.901 56.100 -0.063 0.000 1.047 45 R CB 0.273 30.547 30.300 -0.043 0.000 1.016 45 R HN 0.616 nan 8.270 nan 0.000 0.477 46 N N -0.294 118.391 118.700 -0.024 0.000 2.477 46 N HA 0.151 4.883 4.740 -0.012 0.000 0.284 46 N C 0.537 176.042 175.510 -0.010 0.000 1.182 46 N CA -0.257 52.788 53.050 -0.008 0.000 0.949 46 N CB 1.503 39.992 38.487 0.004 0.000 1.204 46 N HN 0.734 nan 8.380 nan 0.000 0.526 47 T N -2.613 111.939 114.554 -0.004 0.000 2.833 47 T HA -0.197 4.146 4.350 -0.012 0.000 0.269 47 T C 1.089 175.782 174.700 -0.012 0.000 1.054 47 T CA 1.319 63.415 62.100 -0.006 0.000 1.135 47 T CB -0.373 68.494 68.868 -0.001 0.000 0.869 47 T HN 0.679 nan 8.240 nan 0.000 0.466 48 D N 1.204 121.595 120.400 -0.015 0.000 2.363 48 D HA 0.192 4.824 4.640 -0.012 0.000 0.226 48 D C 1.694 177.970 176.300 -0.039 0.000 1.020 48 D CA 0.728 54.711 54.000 -0.029 0.000 0.892 48 D CB -0.826 39.952 40.800 -0.038 0.000 0.900 48 D HN 0.667 nan 8.370 nan 0.000 0.531 49 G N -0.084 108.698 108.800 -0.030 0.000 2.213 49 G HA2 -0.283 3.669 3.960 -0.012 0.000 0.236 49 G HA3 -0.283 3.669 3.960 -0.012 0.000 0.236 49 G C 0.480 175.364 174.900 -0.026 0.000 0.991 49 G CA 0.392 45.475 45.100 -0.028 0.000 0.629 49 G HN 0.817 nan 8.290 nan 0.000 0.517 50 S N -0.332 115.347 115.700 -0.034 0.000 2.634 50 S HA 0.743 5.205 4.470 -0.012 0.000 0.261 50 S C 0.011 174.612 174.600 0.002 0.000 1.271 50 S CA 0.744 58.934 58.200 -0.017 0.000 0.985 50 S CB 1.962 65.135 63.200 -0.045 0.000 0.968 50 S HN 0.751 nan 8.310 nan 0.000 0.568 51 T N 1.129 115.706 114.554 0.039 0.000 2.909 51 T HA 0.476 4.819 4.350 -0.012 0.000 0.299 51 T C -1.658 172.973 174.700 -0.116 0.000 1.073 51 T CA -0.710 61.328 62.100 -0.103 0.000 0.999 51 T CB 1.496 70.222 68.868 -0.235 0.000 1.098 51 T HN 0.618 nan 8.240 nan 0.000 0.477 52 D N 1.316 121.590 120.400 -0.210 0.000 2.177 52 D HA 0.475 5.108 4.640 -0.012 0.000 0.247 52 D C -0.955 175.181 176.300 -0.273 0.000 1.063 52 D CA 0.033 53.996 54.000 -0.061 0.000 0.867 52 D CB 1.036 41.848 40.800 0.020 0.000 1.168 52 D HN 0.404 nan 8.370 nan 0.000 0.445 53 Y N 0.118 120.479 120.300 0.101 0.000 2.425 53 Y HA 0.521 5.062 4.550 -0.014 0.000 0.344 53 Y C 1.035 176.988 175.900 0.087 0.000 0.969 53 Y CA -0.465 57.686 58.100 0.084 0.000 1.052 53 Y CB 2.228 40.734 38.460 0.077 0.000 1.215 53 Y HN 0.636 nan 8.280 nan 0.000 0.451 54 G N 1.759 110.690 108.800 0.219 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 0.571 175.539 174.900 0.113 0.000 1.357 54 G CA -0.098 45.095 45.100 0.155 0.000 0.866 54 G HN 0.877 nan 8.290 nan 0.000 0.548 55 I N -0.310 120.309 120.570 0.082 0.000 2.335 55 I HA -0.014 4.149 4.170 -0.012 0.000 0.251 55 I C 2.019 178.152 176.117 0.028 0.000 1.129 55 I CA 1.552 62.883 61.300 0.051 0.000 1.402 55 I CB -0.124 37.876 38.000 -0.001 0.000 1.069 55 I HN 0.378 nan 8.210 nan 0.000 0.424 56 L N 0.318 121.575 121.223 0.056 0.000 2.857 56 L HA 0.181 4.513 4.340 -0.012 0.000 0.249 56 L C 0.075 177.130 176.870 0.308 0.000 1.172 56 L CA -0.158 54.733 54.840 0.085 0.000 0.980 56 L CB 0.205 42.281 42.059 0.028 0.000 1.299 56 L HN 0.187 nan 8.230 nan 0.000 0.535 57 Q N 1.141 121.076 119.800 0.225 0.000 2.443 57 Q HA -0.186 4.147 4.340 -0.012 0.000 0.337 57 Q C -0.167 176.001 176.000 0.280 0.000 1.401 57 Q CA 0.970 56.911 55.803 0.229 0.000 0.943 57 Q CB -1.632 27.227 28.738 0.202 0.000 1.177 57 Q HN 0.500 nan 8.270 nan 0.000 0.394 58 I N 1.208 121.952 120.570 0.289 0.000 2.496 58 I HA 0.036 4.199 4.170 -0.012 0.000 0.285 58 I C 1.150 177.476 176.117 0.349 0.000 1.080 58 I CA -0.164 61.294 61.300 0.263 0.000 1.404 58 I CB 0.527 38.650 38.000 0.206 0.000 1.403 58 I HN 0.105 nan 8.210 nan 0.000 0.539 59 N N 3.861 122.798 118.700 0.394 0.000 2.488 59 N HA 0.022 4.755 4.740 -0.012 0.000 0.274 59 N C 0.960 176.695 175.510 0.375 0.000 1.111 59 N CA -0.024 53.256 53.050 0.384 0.000 0.974 59 N CB 1.311 40.012 38.487 0.357 0.000 1.089 59 N HN 0.633 nan 8.380 nan 0.000 0.465 60 S N 3.047 118.910 115.700 0.272 0.000 2.515 60 S HA -0.093 4.369 4.470 -0.012 0.000 0.231 60 S C 1.698 176.271 174.600 -0.046 0.000 0.987 60 S CA 0.342 58.637 58.200 0.157 0.000 0.936 60 S CB 0.030 63.365 63.200 0.225 0.000 0.766 60 S HN 0.628 nan 8.310 nan 0.000 0.528 61 R N 0.453 120.849 120.500 -0.173 0.000 2.120 61 R HA 0.014 4.346 4.340 -0.012 0.000 0.234 61 R C 0.930 176.712 176.300 -0.864 0.000 1.123 61 R CA 1.743 57.493 56.100 -0.583 0.000 0.975 61 R CB -0.421 29.413 30.300 -0.777 0.000 0.866 61 R HN 0.690 nan 8.270 nan 0.000 0.446 62 W N -3.905 117.216 121.300 -0.299 0.000 2.974 62 W HA 0.286 4.938 4.660 -0.013 0.000 0.250 62 W C 1.029 177.131 176.519 -0.695 0.000 1.074 62 W CA -0.717 56.229 57.345 -0.664 0.000 1.410 62 W CB -0.160 28.548 29.460 -1.254 0.000 0.846 62 W HN -0.039 nan 8.180 nan 0.000 0.680 63 W N 0.343 121.765 121.300 0.203 0.000 2.915 63 W HA 0.311 4.964 4.660 -0.012 0.000 0.276 63 W C 0.712 177.265 176.519 0.058 0.000 1.215 63 W CA -0.045 57.375 57.345 0.125 0.000 1.514 63 W CB 0.092 29.619 29.460 0.112 0.000 1.017 63 W HN -0.282 nan 8.180 nan 0.000 0.598 64 c N -0.798 117.918 118.600 0.194 0.000 3.171 64 c HA 0.649 5.212 4.570 -0.012 0.000 0.308 64 c C -0.685 173.400 174.090 -0.007 0.000 1.334 64 c CA -1.314 55.057 56.329 0.070 0.000 1.473 64 c CB 1.058 43.578 42.510 0.016 0.000 1.866 64 c HN 0.123 nan 8.230 nan 0.000 0.465 65 N N 1.013 119.686 118.700 -0.045 0.000 2.425 65 N HA 0.464 5.197 4.740 -0.012 0.000 0.268 65 N C 0.046 175.500 175.510 -0.093 0.000 0.991 65 N CA -0.075 52.941 53.050 -0.056 0.000 0.931 65 N CB 1.010 39.473 38.487 -0.041 0.000 1.130 65 N HN 0.857 nan 8.380 nan 0.000 0.493 66 D N 2.064 122.423 120.400 -0.068 0.000 2.469 66 D HA 0.192 4.825 4.640 -0.012 0.000 0.215 66 D C 1.065 177.358 176.300 -0.011 0.000 1.154 66 D CA 0.111 54.077 54.000 -0.057 0.000 0.832 66 D CB -0.385 40.422 40.800 0.012 0.000 1.008 66 D HN 0.660 nan 8.370 nan 0.000 0.506 67 G N 2.100 110.889 108.800 -0.019 0.000 2.175 67 G HA2 -0.386 3.566 3.960 -0.012 0.000 0.265 67 G HA3 -0.386 3.566 3.960 -0.012 0.000 0.265 67 G C 0.779 175.675 174.900 -0.006 0.000 0.979 67 G CA 0.592 45.684 45.100 -0.013 0.000 0.663 67 G HN 0.680 nan 8.290 nan 0.000 0.533 68 R N -1.345 119.156 120.500 0.002 0.000 2.582 68 R HA 0.425 4.757 4.340 -0.012 0.000 0.453 68 R C -0.392 175.903 176.300 -0.008 0.000 0.969 68 R CA 0.174 56.275 56.100 0.002 0.000 1.113 68 R CB -0.090 30.221 30.300 0.019 0.000 1.507 68 R HN 0.133 nan 8.270 nan 0.000 0.587 69 T N 2.369 116.907 114.554 -0.028 0.000 3.241 69 T HA 0.329 4.671 4.350 -0.012 0.000 0.387 69 T C -2.648 172.001 174.700 -0.085 0.000 1.451 69 T CA -1.436 60.629 62.100 -0.058 0.000 1.363 69 T CB 1.471 70.299 68.868 -0.067 0.000 1.074 69 T HN 0.021 nan 8.240 nan 0.000 0.598 70 P HA 0.167 nan 4.420 nan 0.000 0.261 70 P C 1.082 178.319 177.300 -0.105 0.000 1.173 70 P CA 1.054 64.109 63.100 -0.074 0.000 0.760 70 P CB 0.234 31.899 31.700 -0.059 0.000 0.783 71 G N 1.981 110.721 108.800 -0.099 0.000 2.249 71 G HA2 -0.208 3.744 3.960 -0.012 0.000 0.273 71 G HA3 -0.208 3.744 3.960 -0.012 0.000 0.273 71 G C 0.258 175.045 174.900 -0.188 0.000 1.036 71 G CA 0.299 45.327 45.100 -0.120 0.000 0.824 71 G HN 0.785 nan 8.290 nan 0.000 0.504 72 S N -1.006 114.578 115.700 -0.193 0.000 2.651 72 S HA 0.870 5.333 4.470 -0.012 0.000 0.291 72 S C 0.441 174.923 174.600 -0.196 0.000 1.141 72 S CA -0.962 57.071 58.200 -0.279 0.000 1.027 72 S CB 2.284 65.333 63.200 -0.253 0.000 1.043 72 S HN 0.454 nan 8.310 nan 0.000 0.530 73 R N 0.740 121.111 120.500 -0.215 0.000 2.691 73 R HA 0.440 4.773 4.340 -0.012 0.000 0.259 73 R C -0.632 175.617 176.300 -0.084 0.000 1.048 73 R CA -0.704 55.333 56.100 -0.106 0.000 1.086 73 R CB 0.363 30.637 30.300 -0.044 0.000 1.166 73 R HN 0.794 nan 8.270 nan 0.000 0.526 74 N N 1.412 120.090 118.700 -0.036 0.000 2.703 74 N HA 0.130 4.863 4.740 -0.012 0.000 0.283 74 N C 0.549 176.088 175.510 0.048 0.000 1.851 74 N CA -0.032 53.024 53.050 0.009 0.000 0.826 74 N CB 0.111 38.599 38.487 0.002 0.000 1.239 74 N HN 0.528 nan 8.380 nan 0.000 0.495 75 L N -0.718 120.534 121.223 0.049 0.000 2.187 75 L HA -0.126 4.207 4.340 -0.012 0.000 0.213 75 L C 1.420 178.427 176.870 0.227 0.000 1.100 75 L CA 0.971 55.880 54.840 0.114 0.000 0.765 75 L CB -0.194 41.875 42.059 0.016 0.000 0.904 75 L HN 0.442 nan 8.230 nan 0.000 0.437 76 c N -0.579 118.183 118.600 0.271 0.000 2.697 76 c HA 0.127 4.689 4.570 -0.012 0.000 0.267 76 c C 1.135 175.290 174.090 0.108 0.000 1.278 76 c CA -0.621 55.829 56.329 0.202 0.000 1.708 76 c CB -1.368 41.267 42.510 0.208 0.000 1.860 76 c HN 0.582 nan 8.230 nan 0.000 0.589 77 N N 1.657 120.408 118.700 0.086 0.000 2.714 77 N HA -0.177 4.556 4.740 -0.012 0.000 0.253 77 N C -0.708 174.820 175.510 0.030 0.000 1.024 77 N CA 1.425 54.502 53.050 0.046 0.000 0.726 77 N CB -1.090 37.421 38.487 0.040 0.000 0.908 77 N HN 0.769 nan 8.380 nan 0.000 0.542 78 I N -3.921 116.664 120.570 0.025 0.000 2.918 78 I HA 0.617 4.780 4.170 -0.012 0.000 0.301 78 I C -2.829 173.272 176.117 -0.027 0.000 1.312 78 I CA -2.087 59.214 61.300 0.001 0.000 1.007 78 I CB 2.782 40.783 38.000 0.003 0.000 1.281 78 I HN -0.263 nan 8.210 nan 0.000 0.440 79 P HA 0.166 nan 4.420 nan 0.000 0.275 79 P C 0.461 177.670 177.300 -0.151 0.000 1.227 79 P CA -0.230 62.818 63.100 -0.087 0.000 0.781 79 P CB 1.398 33.057 31.700 -0.067 0.000 0.906 80 c N 1.504 119.932 118.600 -0.287 0.000 2.410 80 c HA -0.130 4.432 4.570 -0.012 0.000 0.281 80 c C 2.949 176.774 174.090 -0.442 0.000 1.318 80 c CA 1.761 57.756 56.329 -0.557 0.000 1.776 80 c CB -1.919 39.788 42.510 -1.338 0.000 1.942 80 c HN 0.709 nan 8.230 nan 0.000 0.508 81 S N 2.010 117.549 115.700 -0.268 0.000 2.419 81 S HA -0.134 4.328 4.470 -0.012 0.000 0.235 81 S C 1.936 176.509 174.600 -0.045 0.000 1.019 81 S CA 1.347 59.487 58.200 -0.099 0.000 0.982 81 S CB -0.531 62.640 63.200 -0.048 0.000 0.789 81 S HN 0.660 nan 8.310 nan 0.000 0.490 82 A N 1.822 124.607 122.820 -0.058 0.000 2.019 82 A HA 0.170 4.483 4.320 -0.012 0.000 0.219 82 A C 2.125 179.704 177.584 -0.009 0.000 1.164 82 A CA 1.156 53.177 52.037 -0.026 0.000 0.644 82 A CB -0.779 18.203 19.000 -0.029 0.000 0.805 82 A HN 0.590 nan 8.150 nan 0.000 0.449 83 L N -0.784 120.434 121.223 -0.008 0.000 2.610 83 L HA 0.053 4.386 4.340 -0.012 0.000 0.232 83 L C 1.395 178.314 176.870 0.082 0.000 1.149 83 L CA 0.200 55.063 54.840 0.038 0.000 0.872 83 L CB -0.187 41.917 42.059 0.075 0.000 0.992 83 L HN 0.360 nan 8.230 nan 0.000 0.447 84 L N -1.888 119.383 121.223 0.081 0.000 2.693 84 L HA 0.155 4.487 4.340 -0.012 0.000 0.235 84 L C 1.344 178.261 176.870 0.079 0.000 1.127 84 L CA -0.184 54.717 54.840 0.103 0.000 0.914 84 L CB 0.234 42.366 42.059 0.122 0.000 1.193 84 L HN 0.071 nan 8.230 nan 0.000 0.502 85 S N -0.371 115.363 115.700 0.056 0.000 2.566 85 S HA -0.009 4.453 4.470 -0.012 0.000 0.280 85 S C 1.461 176.107 174.600 0.076 0.000 1.343 85 S CA -0.131 58.099 58.200 0.050 0.000 1.036 85 S CB 1.126 64.344 63.200 0.029 0.000 0.866 85 S HN 0.223 nan 8.310 nan 0.000 0.526 86 S N 1.663 117.402 115.700 0.065 0.000 2.447 86 S HA -0.029 4.434 4.470 -0.012 0.000 0.233 86 S C 0.486 175.171 174.600 0.141 0.000 1.006 86 S CA 0.491 58.740 58.200 0.082 0.000 0.957 86 S CB -0.232 62.969 63.200 0.001 0.000 0.773 86 S HN 0.805 nan 8.310 nan 0.000 0.507 87 D N 1.604 122.057 120.400 0.089 0.000 2.313 87 D HA 0.129 4.762 4.640 -0.012 0.000 0.239 87 D C 1.032 177.338 176.300 0.011 0.000 1.142 87 D CA -0.419 53.626 54.000 0.074 0.000 0.847 87 D CB 0.674 41.500 40.800 0.044 0.000 1.082 87 D HN 0.311 nan 8.370 nan 0.000 0.480 88 I N 0.926 121.461 120.570 -0.059 0.000 3.564 88 I HA -0.041 4.121 4.170 -0.012 0.000 0.294 88 I C 1.277 177.172 176.117 -0.369 0.000 1.289 88 I CA -0.112 61.058 61.300 -0.216 0.000 1.325 88 I CB -0.221 37.578 38.000 -0.336 0.000 1.039 88 I HN 0.097 nan 8.210 nan 0.000 0.474 89 T N 2.111 116.437 114.554 -0.380 0.000 2.624 89 T HA -0.277 4.065 4.350 -0.012 0.000 0.268 89 T C 2.151 176.728 174.700 -0.204 0.000 1.041 89 T CA 2.304 64.196 62.100 -0.346 0.000 1.159 89 T CB -0.357 68.470 68.868 -0.069 0.000 0.863 89 T HN 0.661 nan 8.240 nan 0.000 0.434 90 A N 1.026 123.772 122.820 -0.123 0.000 1.902 90 A HA -0.090 4.223 4.320 -0.012 0.000 0.217 90 A C 2.656 180.182 177.584 -0.096 0.000 1.181 90 A CA 2.020 54.008 52.037 -0.081 0.000 0.623 90 A CB -0.934 18.041 19.000 -0.042 0.000 0.818 90 A HN 0.437 nan 8.150 nan 0.000 0.443 91 S N -0.558 115.074 115.700 -0.112 0.000 2.368 91 S HA -0.134 4.328 4.470 -0.012 0.000 0.225 91 S C 1.923 176.419 174.600 -0.173 0.000 1.030 91 S CA 1.488 59.626 58.200 -0.102 0.000 0.999 91 S CB -0.426 62.716 63.200 -0.096 0.000 0.844 91 S HN 0.348 nan 8.310 nan 0.000 0.459 92 V N 2.826 122.573 119.914 -0.277 0.000 2.307 92 V HA -0.159 3.953 4.120 -0.012 0.000 0.245 92 V C 2.104 178.005 176.094 -0.320 0.000 1.045 92 V CA 1.576 63.655 62.300 -0.369 0.000 1.024 92 V CB -0.796 30.758 31.823 -0.450 0.000 0.651 92 V HN 0.415 nan 8.190 nan 0.000 0.449 93 N N -0.522 118.041 118.700 -0.228 0.000 2.120 93 N HA -0.187 4.546 4.740 -0.012 0.000 0.188 93 N C 1.842 177.268 175.510 -0.141 0.000 1.024 93 N CA 1.790 54.737 53.050 -0.173 0.000 0.852 93 N CB -0.901 37.528 38.487 -0.098 0.000 1.003 93 N HN 0.555 nan 8.380 nan 0.000 0.424 94 c N 0.851 119.385 118.600 -0.109 0.000 2.466 94 c HA 0.187 4.749 4.570 -0.012 0.000 0.278 94 c C 2.750 176.748 174.090 -0.153 0.000 1.288 94 c CA 0.860 57.140 56.329 -0.083 0.000 1.722 94 c CB -1.217 41.277 42.510 -0.027 0.000 2.017 94 c HN 0.467 nan 8.230 nan 0.000 0.488 95 A N 0.360 123.112 122.820 -0.114 0.000 1.940 95 A HA -0.195 4.118 4.320 -0.012 0.000 0.219 95 A C 2.192 179.762 177.584 -0.025 0.000 1.176 95 A CA 1.837 53.894 52.037 0.033 0.000 0.631 95 A CB -0.574 18.405 19.000 -0.034 0.000 0.814 95 A HN 0.763 nan 8.150 nan 0.000 0.446 96 K N -0.181 120.073 120.400 -0.244 0.000 2.097 96 K HA -0.137 4.175 4.320 -0.012 0.000 0.206 96 K C 2.032 178.636 176.600 0.006 0.000 1.049 96 K CA 1.612 57.726 56.287 -0.288 0.000 0.933 96 K CB -0.148 31.994 32.500 -0.597 0.000 0.717 96 K HN 0.453 nan 8.250 nan 0.000 0.442 97 K N 0.633 120.999 120.400 -0.056 0.000 2.057 97 K HA -0.058 4.255 4.320 -0.012 0.000 0.206 97 K C 2.136 178.667 176.600 -0.115 0.000 1.050 97 K CA 1.087 57.371 56.287 -0.006 0.000 0.935 97 K CB -0.115 32.410 32.500 0.042 0.000 0.715 97 K HN 0.103 nan 8.250 nan 0.000 0.439 98 I N 0.619 120.935 120.570 -0.424 0.000 2.142 98 I HA -0.255 3.908 4.170 -0.012 0.000 0.240 98 I C 2.347 178.324 176.117 -0.234 0.000 1.078 98 I CA 0.986 61.858 61.300 -0.714 0.000 1.343 98 I CB -0.297 37.047 38.000 -1.093 0.000 1.046 98 I HN -0.032 nan 8.210 nan 0.000 0.405 99 V N -0.102 119.837 119.914 0.042 0.000 2.913 99 V HA -0.186 3.926 4.120 -0.012 0.000 0.260 99 V C 2.092 178.285 176.094 0.165 0.000 1.098 99 V CA 1.975 64.377 62.300 0.170 0.000 1.121 99 V CB -0.106 31.970 31.823 0.422 0.000 0.714 99 V HN 0.368 nan 8.190 nan 0.000 0.487 100 S N -0.674 115.121 115.700 0.158 0.000 2.548 100 S HA -0.022 4.441 4.470 -0.012 0.000 0.215 100 S C 1.393 176.048 174.600 0.092 0.000 0.976 100 S CA 0.610 58.894 58.200 0.139 0.000 0.908 100 S CB -0.071 63.229 63.200 0.166 0.000 0.781 100 S HN 0.727 nan 8.310 nan 0.000 0.519 101 D N 1.086 121.531 120.400 0.074 0.000 2.351 101 D HA 0.027 4.659 4.640 -0.012 0.000 0.216 101 D C 1.489 177.812 176.300 0.039 0.000 0.968 101 D CA 1.289 55.337 54.000 0.081 0.000 0.899 101 D CB -0.150 40.725 40.800 0.124 0.000 0.907 101 D HN 0.468 nan 8.370 nan 0.000 0.514 102 G N -0.483 108.339 108.800 0.036 0.000 2.481 102 G HA2 -0.236 3.716 3.960 -0.012 0.000 0.200 102 G HA3 -0.236 3.716 3.960 -0.012 0.000 0.200 102 G C 1.007 175.924 174.900 0.028 0.000 1.012 102 G CA 0.100 45.215 45.100 0.026 0.000 0.676 102 G HN 0.286 nan 8.290 nan 0.000 0.488 103 N N 2.035 120.743 118.700 0.013 0.000 2.280 103 N HA 0.344 5.076 4.740 -0.012 0.000 0.192 103 N C 1.597 177.130 175.510 0.039 0.000 1.109 103 N CA 1.397 54.461 53.050 0.023 0.000 0.855 103 N CB 0.916 39.400 38.487 -0.005 0.000 0.974 103 N HN 1.323 nan 8.380 nan 0.000 0.482 104 G N 2.067 110.892 108.800 0.041 0.000 2.566 104 G HA2 -0.352 3.601 3.960 -0.012 0.000 0.280 104 G HA3 -0.352 3.601 3.960 -0.012 0.000 0.280 104 G C 0.754 175.535 174.900 -0.199 0.000 1.225 104 G CA 0.307 45.430 45.100 0.039 0.000 0.966 104 G HN 0.238 nan 8.290 nan 0.000 0.560 105 M N 1.520 120.738 119.600 -0.637 0.000 2.659 105 M HA 0.029 4.501 4.480 -0.012 0.000 0.243 105 M C 2.002 178.169 176.300 -0.221 0.000 1.111 105 M CA 0.517 55.298 55.300 -0.865 0.000 1.070 105 M CB -0.362 30.757 32.600 -2.467 0.000 1.525 105 M HN 0.473 nan 8.290 nan 0.000 0.517 106 N N 1.041 119.772 118.700 0.052 0.000 2.519 106 N HA -0.075 4.658 4.740 -0.012 0.000 0.186 106 N C 1.609 177.196 175.510 0.128 0.000 1.062 106 N CA 1.031 54.259 53.050 0.296 0.000 0.910 106 N CB -0.027 38.605 38.487 0.241 0.000 0.958 106 N HN 0.353 nan 8.380 nan 0.000 0.445 107 A N 0.244 123.026 122.820 -0.064 0.000 2.070 107 A HA -0.108 4.205 4.320 -0.012 0.000 0.220 107 A C 0.661 178.054 177.584 -0.317 0.000 1.159 107 A CA 0.548 52.414 52.037 -0.285 0.000 0.656 107 A CB -0.208 18.418 19.000 -0.624 0.000 0.800 107 A HN 0.283 nan 8.150 nan 0.000 0.453 108 W N -0.175 121.134 121.300 0.014 0.000 2.311 108 W HA 0.353 5.006 4.660 -0.012 0.000 0.317 108 W C 1.097 177.700 176.519 0.140 0.000 1.065 108 W CA -0.820 56.562 57.345 0.061 0.000 1.364 108 W CB 1.096 30.566 29.460 0.017 0.000 1.233 108 W HN 0.036 nan 8.180 nan 0.000 0.409 109 V N 4.927 124.992 119.914 0.251 0.000 2.332 109 V HA -0.320 3.792 4.120 -0.012 0.000 0.248 109 V C 2.039 178.232 176.094 0.165 0.000 1.055 109 V CA 3.041 65.446 62.300 0.175 0.000 1.038 109 V CB -0.359 31.530 31.823 0.110 0.000 0.651 109 V HN 0.613 nan 8.190 nan 0.000 0.450 110 A N -1.420 121.518 122.820 0.197 0.000 1.969 110 A HA -0.240 4.072 4.320 -0.012 0.000 0.218 110 A C 1.915 179.582 177.584 0.139 0.000 1.169 110 A CA 1.738 53.855 52.037 0.134 0.000 0.635 110 A CB -0.970 18.134 19.000 0.173 0.000 0.810 110 A HN 0.867 nan 8.150 nan 0.000 0.445 111 W N 0.605 121.948 121.300 0.071 0.000 2.379 111 W HA -0.139 4.513 4.660 -0.013 0.000 0.307 111 W C 2.376 178.906 176.519 0.018 0.000 1.200 111 W CA 1.898 59.251 57.345 0.012 0.000 1.297 111 W CB -0.230 29.203 29.460 -0.044 0.000 1.140 111 W HN 0.261 nan 8.180 nan 0.000 0.507 112 R N 0.185 120.738 120.500 0.088 0.000 2.091 112 R HA -0.189 4.143 4.340 -0.012 0.000 0.238 112 R C 1.727 177.886 176.300 -0.235 0.000 1.136 112 R CA 1.911 57.925 56.100 -0.143 0.000 0.959 112 R CB -0.589 29.781 30.300 0.116 0.000 0.856 112 R HN 0.195 nan 8.270 nan 0.000 0.437 113 N N -0.054 118.564 118.700 -0.135 0.000 2.416 113 N HA -0.032 4.700 4.740 -0.012 0.000 0.177 113 N C 0.973 176.356 175.510 -0.211 0.000 1.036 113 N CA 0.878 53.839 53.050 -0.148 0.000 0.901 113 N CB 0.262 38.692 38.487 -0.095 0.000 0.976 113 N HN 0.296 nan 8.380 nan 0.000 0.444 114 R N -1.622 118.725 120.500 -0.254 0.000 2.517 114 R HA 0.329 4.661 4.340 -0.012 0.000 0.265 114 R C 0.954 177.142 176.300 -0.187 0.000 0.921 114 R CA 0.031 55.945 56.100 -0.310 0.000 1.054 114 R CB 0.494 30.425 30.300 -0.615 0.000 1.340 114 R HN 0.113 nan 8.270 nan 0.000 0.551 115 c N 0.517 118.944 118.600 -0.289 0.000 2.553 115 c HA 0.192 4.754 4.570 -0.012 0.000 0.447 115 c C 0.997 174.797 174.090 -0.483 0.000 1.351 115 c CA -0.479 55.688 56.329 -0.270 0.000 2.354 115 c CB 0.104 42.450 42.510 -0.272 0.000 2.905 115 c HN 0.260 nan 8.230 nan 0.000 0.554 116 K N 1.360 121.148 120.400 -1.020 0.000 2.491 116 K HA 0.269 4.582 4.320 -0.012 0.000 0.279 116 K C 1.156 177.542 176.600 -0.357 0.000 1.026 116 K CA 1.274 57.010 56.287 -0.918 0.000 1.070 116 K CB -0.235 31.598 32.500 -1.112 0.000 0.887 116 K HN 0.671 nan 8.250 nan 0.000 0.481 117 G N 2.566 111.264 108.800 -0.169 0.000 2.162 117 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.260 117 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.260 117 G C 0.196 175.073 174.900 -0.037 0.000 0.976 117 G CA 0.804 45.861 45.100 -0.071 0.000 0.655 117 G HN 0.839 nan 8.290 nan 0.000 0.533 118 T N -2.602 111.938 114.554 -0.023 0.000 2.910 118 T HA 0.547 4.890 4.350 -0.012 0.000 0.279 118 T C -0.058 174.688 174.700 0.076 0.000 0.989 118 T CA 0.188 62.307 62.100 0.031 0.000 0.968 118 T CB 1.962 70.872 68.868 0.069 0.000 1.135 118 T HN 0.097 nan 8.240 nan 0.000 0.562 119 D N 1.004 121.452 120.400 0.079 0.000 2.508 119 D HA 0.156 4.788 4.640 -0.012 0.000 0.224 119 D C 1.535 177.918 176.300 0.140 0.000 1.171 119 D CA -0.431 53.616 54.000 0.078 0.000 1.006 119 D CB -0.269 40.548 40.800 0.030 0.000 1.073 119 D HN 0.509 nan 8.370 nan 0.000 0.513 120 V N 1.431 121.472 119.914 0.212 0.000 2.913 120 V HA -0.139 3.973 4.120 -0.012 0.000 0.260 120 V C 2.018 178.302 176.094 0.318 0.000 1.098 120 V CA 0.887 63.409 62.300 0.371 0.000 1.121 120 V CB -0.428 31.599 31.823 0.340 0.000 0.714 120 V HN 0.433 nan 8.190 nan 0.000 0.487 121 Q N 1.360 121.265 119.800 0.176 0.000 2.226 121 Q HA -0.155 4.178 4.340 -0.012 0.000 0.204 121 Q C 2.195 178.242 176.000 0.079 0.000 0.975 121 Q CA 2.013 57.893 55.803 0.128 0.000 0.866 121 Q CB -0.342 28.445 28.738 0.081 0.000 0.915 121 Q HN 0.744 nan 8.270 nan 0.000 0.440 122 A N -0.484 122.334 122.820 -0.004 0.000 2.024 122 A HA -0.176 4.137 4.320 -0.012 0.000 0.220 122 A C 1.609 179.052 177.584 -0.234 0.000 1.164 122 A CA 1.101 53.043 52.037 -0.158 0.000 0.643 122 A CB -1.127 17.705 19.000 -0.281 0.000 0.806 122 A HN 0.558 nan 8.150 nan 0.000 0.451 123 W N 0.076 121.416 121.300 0.068 0.000 2.525 123 W HA 0.047 4.699 4.660 -0.014 0.000 0.259 123 W C 1.686 178.240 176.519 0.059 0.000 1.253 123 W CA 0.954 58.343 57.345 0.074 0.000 1.262 123 W CB -0.125 29.389 29.460 0.090 0.000 1.122 123 W HN 0.513 nan 8.180 nan 0.000 0.607 124 I N -0.348 120.342 120.570 0.199 0.000 4.082 124 I HA 0.337 4.499 4.170 -0.012 0.000 0.337 124 I C 0.737 176.894 176.117 0.067 0.000 1.352 124 I CA -0.738 60.641 61.300 0.132 0.000 1.097 124 I CB -0.386 37.692 38.000 0.130 0.000 1.048 124 I HN -0.301 nan 8.210 nan 0.000 0.393 125 R N 1.997 122.517 120.500 0.034 0.000 2.570 125 R HA 0.505 4.838 4.340 -0.012 0.000 0.277 125 R C 0.940 177.244 176.300 0.007 0.000 1.039 125 R CA 0.690 56.794 56.100 0.007 0.000 1.065 125 R CB -0.247 30.038 30.300 -0.025 0.000 0.964 125 R HN 0.422 nan 8.270 nan 0.000 0.428 126 G N 0.917 109.722 108.800 0.008 0.000 2.199 126 G HA2 -0.318 3.635 3.960 -0.012 0.000 0.254 126 G HA3 -0.318 3.635 3.960 -0.012 0.000 0.254 126 G C 0.078 174.986 174.900 0.014 0.000 0.982 126 G CA 0.142 45.247 45.100 0.008 0.000 0.632 126 G HN 0.832 nan 8.290 nan 0.000 0.529 127 c N 0.637 119.250 118.600 0.021 0.000 2.539 127 c HA 0.673 5.236 4.570 -0.012 0.000 0.392 127 c C 1.081 175.182 174.090 0.018 0.000 1.269 127 c CA -0.654 55.688 56.329 0.022 0.000 2.250 127 c CB 0.986 43.514 42.510 0.029 0.000 2.584 127 c HN 0.569 nan 8.230 nan 0.000 0.589 128 R N 2.383 122.892 120.500 0.014 0.000 2.230 128 R HA 0.460 4.792 4.340 -0.012 0.000 0.337 128 R C -0.608 175.699 176.300 0.012 0.000 1.063 128 R CA -0.378 55.729 56.100 0.012 0.000 0.935 128 R CB -0.043 30.262 30.300 0.008 0.000 1.121 128 R HN 0.571 nan 8.270 nan 0.000 0.486 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 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