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 1jj3_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 0.000 176.591 176.600 -0.015 0.000 0.988 1 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 1 K CB 0.000 32.387 32.500 -0.189 0.000 1.064 2 V N 4.968 124.862 119.914 -0.033 0.000 2.328 2 V HA 0.421 3.781 4.120 -1.268 0.000 0.278 2 V C -0.327 175.780 176.094 0.022 0.000 1.021 2 V CA -0.576 61.769 62.300 0.074 0.000 0.838 2 V CB 0.423 32.296 31.823 0.083 0.000 0.999 2 V HN 0.563 nan 8.190 nan 0.000 0.447 3 F N 2.677 122.645 119.950 0.030 0.000 2.410 3 F HA 0.545 4.324 4.527 -1.246 0.000 0.334 3 F C 1.317 177.024 175.800 -0.155 0.000 1.134 3 F CA 0.600 58.546 58.000 -0.090 0.000 1.227 3 F CB 0.836 39.717 39.000 -0.199 0.000 1.194 3 F HN 0.549 nan 8.300 nan 0.000 0.571 4 G N 1.841 110.660 108.800 0.032 0.000 2.504 4 G HA2 0.236 3.436 3.960 -1.268 0.000 0.288 4 G HA3 0.236 3.436 3.960 -1.268 0.000 0.288 4 G C 0.706 175.467 174.900 -0.232 0.000 1.182 4 G CA -0.601 44.477 45.100 -0.035 0.000 0.894 4 G HN 0.765 nan 8.290 nan 0.000 0.521 5 R N -0.215 120.164 120.500 -0.202 0.000 2.082 5 R HA -0.125 3.455 4.340 -1.268 0.000 0.234 5 R C 2.390 178.595 176.300 -0.159 0.000 1.136 5 R CA 2.205 58.144 56.100 -0.268 0.000 0.935 5 R CB -0.684 29.671 30.300 0.093 0.000 0.842 5 R HN 0.527 nan 8.270 nan 0.000 0.430 6 c N 0.626 119.198 118.600 -0.047 0.000 2.435 6 c HA -0.020 3.789 4.570 -1.268 0.000 0.279 6 c C 2.519 176.598 174.090 -0.019 0.000 1.321 6 c CA 0.703 57.023 56.329 -0.016 0.000 1.752 6 c CB -0.763 41.752 42.510 0.008 0.000 1.959 6 c HN 0.658 nan 8.230 nan 0.000 0.500 7 E N 0.630 120.828 120.200 -0.004 0.000 2.051 7 E HA -0.240 3.349 4.350 -1.268 0.000 0.192 7 E C 2.053 178.704 176.600 0.085 0.000 0.991 7 E CA 1.153 57.599 56.400 0.077 0.000 0.799 7 E CB -0.173 29.606 29.700 0.131 0.000 0.748 7 E HN 0.501 nan 8.360 nan 0.000 0.449 8 L N 0.890 122.073 121.223 -0.067 0.000 2.056 8 L HA -0.041 3.538 4.340 -1.268 0.000 0.207 8 L C 2.307 179.022 176.870 -0.258 0.000 1.078 8 L CA 2.115 56.713 54.840 -0.404 0.000 0.749 8 L CB -0.804 40.854 42.059 -0.669 0.000 0.901 8 L HN 0.179 nan 8.230 nan 0.000 0.433 9 A N -0.248 122.480 122.820 -0.153 0.000 1.892 9 A HA -0.218 3.341 4.320 -1.268 0.000 0.218 9 A C 2.469 180.027 177.584 -0.043 0.000 1.188 9 A CA 2.289 54.289 52.037 -0.062 0.000 0.631 9 A CB -1.330 17.671 19.000 0.001 0.000 0.822 9 A HN 0.592 nan 8.150 nan 0.000 0.447 10 A N -0.392 122.413 122.820 -0.025 0.000 1.902 10 A HA 0.155 3.714 4.320 -1.268 0.000 0.217 10 A C 2.513 180.097 177.584 -0.001 0.000 1.181 10 A CA 2.201 54.236 52.037 -0.003 0.000 0.623 10 A CB -1.022 17.986 19.000 0.014 0.000 0.818 10 A HN 1.138 nan 8.150 nan 0.000 0.443 11 A N -0.684 122.133 122.820 -0.005 0.000 1.930 11 A HA -0.084 3.475 4.320 -1.268 0.000 0.217 11 A C 2.247 179.856 177.584 0.041 0.000 1.175 11 A CA 1.754 53.814 52.037 0.039 0.000 0.627 11 A CB -0.498 18.497 19.000 -0.007 0.000 0.815 11 A HN 0.539 nan 8.150 nan 0.000 0.443 12 M N -1.078 118.461 119.600 -0.102 0.000 2.200 12 M HA -0.087 3.632 4.480 -1.268 0.000 0.265 12 M C 2.254 178.494 176.300 -0.101 0.000 1.066 12 M CA 1.732 56.938 55.300 -0.156 0.000 1.127 12 M CB -0.246 32.226 32.600 -0.213 0.000 1.379 12 M HN 0.442 nan 8.290 nan 0.000 0.420 13 K N 0.632 120.998 120.400 -0.055 0.000 2.097 13 K HA -0.179 3.380 4.320 -1.268 0.000 0.206 13 K C 2.129 178.702 176.600 -0.044 0.000 1.049 13 K CA 1.318 57.583 56.287 -0.037 0.000 0.933 13 K CB -0.046 32.448 32.500 -0.010 0.000 0.717 13 K HN 0.151 nan 8.250 nan 0.000 0.442 14 R N -0.326 120.153 120.500 -0.036 0.000 2.120 14 R HA -0.131 3.448 4.340 -1.268 0.000 0.234 14 R C 0.890 177.069 176.300 -0.201 0.000 1.123 14 R CA 1.644 57.685 56.100 -0.099 0.000 0.975 14 R CB -0.099 30.147 30.300 -0.091 0.000 0.866 14 R HN 0.346 nan 8.270 nan 0.000 0.446 15 H N -1.385 117.602 119.070 -0.139 0.000 2.538 15 H HA 0.235 4.031 4.556 -1.266 0.000 0.286 15 H C 0.630 175.828 175.328 -0.217 0.000 1.035 15 H CA 0.629 56.572 56.048 -0.175 0.000 1.169 15 H CB 0.764 30.396 29.762 -0.216 0.000 1.417 15 H HN 0.499 nan 8.280 nan 0.000 0.567 16 G N 0.694 109.435 108.800 -0.098 0.000 2.221 16 G HA2 -0.298 2.901 3.960 -1.268 0.000 0.265 16 G HA3 -0.298 2.901 3.960 -1.268 0.000 0.265 16 G C 0.867 175.673 174.900 -0.156 0.000 1.041 16 G CA 0.496 45.540 45.100 -0.093 0.000 0.807 16 G HN 0.491 nan 8.290 nan 0.000 0.502 17 L N -0.509 120.548 121.223 -0.276 0.000 2.446 17 L HA 0.159 3.739 4.340 -1.268 0.000 0.219 17 L C 1.355 178.140 176.870 -0.141 0.000 1.116 17 L CA 0.237 54.771 54.840 -0.509 0.000 0.844 17 L CB 0.038 41.484 42.059 -1.022 0.000 0.970 17 L HN 0.276 nan 8.230 nan 0.000 0.457 18 D N 1.111 121.511 120.400 0.001 0.000 2.412 18 D HA -0.066 3.813 4.640 -1.268 0.000 0.257 18 D C 0.584 176.995 176.300 0.185 0.000 1.217 18 D CA 0.515 54.596 54.000 0.135 0.000 0.897 18 D CB 0.201 41.052 40.800 0.085 0.000 1.132 18 D HN 0.049 nan 8.370 nan 0.000 0.493 19 N N 2.144 121.003 118.700 0.266 0.000 2.878 19 N HA -0.303 3.676 4.740 -1.268 0.000 0.247 19 N C -0.669 174.981 175.510 0.234 0.000 1.021 19 N CA 0.399 53.577 53.050 0.212 0.000 0.873 19 N CB -1.891 36.665 38.487 0.115 0.000 1.128 19 N HN 0.552 nan 8.380 nan 0.000 0.571 20 Y N 2.645 123.076 120.300 0.218 0.000 2.544 20 Y HA 0.060 3.840 4.550 -1.283 0.000 0.330 20 Y C 1.322 177.405 175.900 0.305 0.000 1.136 20 Y CA 0.487 58.696 58.100 0.182 0.000 1.417 20 Y CB 0.441 38.942 38.460 0.068 0.000 1.229 20 Y HN 0.039 nan 8.280 nan 0.000 0.532 21 R N 3.757 124.080 120.500 -0.295 0.000 3.863 21 R HA -0.210 3.370 4.340 -1.268 0.000 0.313 21 R C 0.973 177.284 176.300 0.019 0.000 1.202 21 R CA 1.026 57.069 56.100 -0.095 0.000 0.852 21 R CB -2.199 28.170 30.300 0.115 0.000 1.292 21 R HN 1.475 nan 8.270 nan 0.000 0.519 22 G N -1.518 107.272 108.800 -0.016 0.000 2.157 22 G HA2 -0.362 2.837 3.960 -1.268 0.000 0.248 22 G HA3 -0.362 2.837 3.960 -1.268 0.000 0.248 22 G C -0.298 174.469 174.900 -0.222 0.000 0.979 22 G CA 0.435 45.454 45.100 -0.135 0.000 0.650 22 G HN 0.355 nan 8.290 nan 0.000 0.529 23 Y N 2.122 122.497 120.300 0.124 0.000 2.369 23 Y HA 0.546 4.394 4.550 -1.169 0.000 0.337 23 Y C 1.134 177.162 175.900 0.213 0.000 0.961 23 Y CA -0.345 57.804 58.100 0.082 0.000 1.186 23 Y CB 1.348 39.715 38.460 -0.155 0.000 1.139 23 Y HN 0.383 nan 8.280 nan 0.000 0.494 24 S N 2.882 118.738 115.700 0.259 0.000 2.569 24 S HA 0.001 3.711 4.470 -1.268 0.000 0.274 24 S C 1.343 176.150 174.600 0.344 0.000 1.353 24 S CA -0.647 57.704 58.200 0.253 0.000 1.023 24 S CB 0.673 63.979 63.200 0.177 0.000 0.876 24 S HN 0.908 nan 8.310 nan 0.000 0.540 25 L N 2.036 123.445 121.223 0.310 0.000 2.051 25 L HA -0.143 3.437 4.340 -1.268 0.000 0.214 25 L C 2.662 179.708 176.870 0.293 0.000 1.076 25 L CA 2.066 57.096 54.840 0.316 0.000 0.758 25 L CB -1.409 40.758 42.059 0.179 0.000 0.890 25 L HN 1.063 nan 8.230 nan 0.000 0.433 26 G N -0.550 108.399 108.800 0.248 0.000 2.469 26 G HA2 -0.331 2.869 3.960 -1.268 0.000 0.220 26 G HA3 -0.331 2.869 3.960 -1.268 0.000 0.220 26 G C 1.355 176.383 174.900 0.212 0.000 1.136 26 G CA 0.907 46.171 45.100 0.272 0.000 0.759 26 G HN 0.417 nan 8.290 nan 0.000 0.562 27 N N 0.173 118.970 118.700 0.161 0.000 2.120 27 N HA -0.107 3.872 4.740 -1.268 0.000 0.188 27 N C 2.000 177.401 175.510 -0.183 0.000 1.024 27 N CA 1.244 54.331 53.050 0.062 0.000 0.852 27 N CB -0.308 38.160 38.487 -0.031 0.000 1.003 27 N HN 0.602 nan 8.380 nan 0.000 0.424 28 W N 1.196 122.437 121.300 -0.099 0.000 2.381 28 W HA -0.042 4.115 4.660 -0.838 0.000 0.301 28 W C 2.358 178.751 176.519 -0.210 0.000 1.205 28 W CA 0.119 57.314 57.345 -0.250 0.000 1.285 28 W CB -0.760 28.557 29.460 -0.238 0.000 1.133 28 W HN -0.190 nan 8.180 nan 0.000 0.521 29 V N -0.383 119.588 119.914 0.095 0.000 2.307 29 V HA -0.339 3.020 4.120 -1.268 0.000 0.245 29 V C 2.190 178.174 176.094 -0.184 0.000 1.045 29 V CA 1.755 64.084 62.300 0.048 0.000 1.024 29 V CB -1.295 30.621 31.823 0.155 0.000 0.651 29 V HN 0.424 nan 8.190 nan 0.000 0.449 30 c N 0.375 118.705 118.600 -0.450 0.000 2.429 30 c HA -0.114 3.695 4.570 -1.268 0.000 0.277 30 c C 3.084 176.936 174.090 -0.398 0.000 1.262 30 c CA 0.857 56.627 56.329 -0.933 0.000 1.733 30 c CB -1.234 40.842 42.510 -0.724 0.000 2.010 30 c HN 0.589 nan 8.230 nan 0.000 0.483 31 A N 0.425 123.149 122.820 -0.160 0.000 1.877 31 A HA 0.065 3.624 4.320 -1.268 0.000 0.216 31 A C 2.501 179.980 177.584 -0.174 0.000 1.186 31 A CA 2.361 54.333 52.037 -0.109 0.000 0.620 31 A CB -1.283 17.486 19.000 -0.384 0.000 0.822 31 A HN 0.845 nan 8.150 nan 0.000 0.443 32 A N -0.180 122.534 122.820 -0.178 0.000 1.902 32 A HA -0.175 3.384 4.320 -1.268 0.000 0.217 32 A C 2.063 179.477 177.584 -0.283 0.000 1.181 32 A CA 2.477 54.451 52.037 -0.106 0.000 0.623 32 A CB -0.438 18.600 19.000 0.062 0.000 0.818 32 A HN 0.487 nan 8.150 nan 0.000 0.443 33 K N -0.531 119.503 120.400 -0.610 0.000 2.032 33 K HA -0.119 3.441 4.320 -1.268 0.000 0.209 33 K C 1.231 177.263 176.600 -0.947 0.000 1.048 33 K CA 1.978 57.486 56.287 -1.298 0.000 0.927 33 K CB -0.625 30.905 32.500 -1.617 0.000 0.712 33 K HN 0.390 nan 8.250 nan 0.000 0.441 34 F N 0.783 120.523 119.950 -0.350 0.000 2.664 34 F HA 0.175 3.919 4.527 -1.306 0.000 0.296 34 F C 2.060 177.794 175.800 -0.109 0.000 1.125 34 F CA 0.361 58.244 58.000 -0.196 0.000 1.444 34 F CB 0.073 38.981 39.000 -0.153 0.000 1.114 34 F HN 0.051 nan 8.300 nan 0.000 0.576 35 E N -0.132 120.084 120.200 0.026 0.000 2.060 35 E HA -0.059 3.530 4.350 -1.268 0.000 0.189 35 E C 2.010 178.624 176.600 0.024 0.000 0.974 35 E CA 1.643 58.084 56.400 0.067 0.000 0.808 35 E CB -0.279 29.474 29.700 0.089 0.000 0.768 35 E HN 0.367 nan 8.360 nan 0.000 0.453 36 S N -0.651 115.026 115.700 -0.039 0.000 2.733 36 S HA 0.099 3.808 4.470 -1.268 0.000 0.247 36 S C 0.467 175.023 174.600 -0.073 0.000 1.043 36 S CA 0.217 58.405 58.200 -0.020 0.000 1.066 36 S CB 0.248 63.468 63.200 0.033 0.000 1.045 36 S HN 0.090 nan 8.310 nan 0.000 0.586 37 N N 1.140 119.697 118.700 -0.238 0.000 2.735 37 N HA -0.221 3.758 4.740 -1.268 0.000 0.248 37 N C -0.478 174.923 175.510 -0.182 0.000 1.083 37 N CA 0.857 53.697 53.050 -0.351 0.000 0.703 37 N CB -2.443 35.951 38.487 -0.156 0.000 1.005 37 N HN 0.535 nan 8.380 nan 0.000 0.550 38 F N -3.691 116.243 119.950 -0.026 0.000 3.034 38 F HA -0.278 3.473 4.527 -1.293 0.000 0.286 38 F C 0.779 176.650 175.800 0.118 0.000 0.804 38 F CA 0.836 58.861 58.000 0.042 0.000 1.161 38 F CB -2.176 36.872 39.000 0.081 0.000 1.317 38 F HN 0.460 nan 8.300 nan 0.000 0.453 39 N N 0.734 119.566 118.700 0.220 0.000 2.457 39 N HA 0.318 4.298 4.740 -1.268 0.000 0.250 39 N C 1.125 176.732 175.510 0.161 0.000 0.982 39 N CA 0.507 53.660 53.050 0.171 0.000 0.941 39 N CB 1.093 39.640 38.487 0.100 0.000 1.120 39 N HN 0.189 nan 8.380 nan 0.000 0.505 40 T N 0.832 115.501 114.554 0.191 0.000 2.929 40 T HA -0.156 3.433 4.350 -1.268 0.000 0.271 40 T C 0.940 175.715 174.700 0.125 0.000 1.085 40 T CA 1.229 63.430 62.100 0.169 0.000 1.125 40 T CB -0.133 68.850 68.868 0.191 0.000 0.874 40 T HN 0.606 nan 8.240 nan 0.000 0.494 41 Q N 0.839 120.701 119.800 0.104 0.000 2.360 41 Q HA 0.483 4.062 4.340 -1.268 0.000 0.202 41 Q C 0.889 176.936 176.000 0.078 0.000 0.915 41 Q CA -0.164 55.693 55.803 0.090 0.000 0.943 41 Q CB 0.132 28.911 28.738 0.068 0.000 1.064 41 Q HN 0.679 nan 8.270 nan 0.000 0.511 42 A N 1.998 124.862 122.820 0.073 0.000 2.540 42 A HA 0.244 3.804 4.320 -1.268 0.000 0.239 42 A C 0.438 178.030 177.584 0.013 0.000 1.061 42 A CA 0.487 52.550 52.037 0.043 0.000 0.758 42 A CB 0.068 19.095 19.000 0.045 0.000 0.991 42 A HN 0.251 nan 8.150 nan 0.000 0.502 43 T N 0.198 114.729 114.554 -0.038 0.000 2.933 43 T HA 0.576 4.165 4.350 -1.268 0.000 0.305 43 T C -0.993 173.634 174.700 -0.122 0.000 1.092 43 T CA -0.901 61.110 62.100 -0.149 0.000 1.008 43 T CB 1.536 70.287 68.868 -0.196 0.000 1.102 43 T HN 0.718 nan 8.240 nan 0.000 0.469 44 N N 1.801 120.406 118.700 -0.159 0.000 2.461 44 N HA 0.256 4.236 4.740 -1.268 0.000 0.284 44 N C -0.962 174.484 175.510 -0.106 0.000 1.049 44 N CA -0.586 52.410 53.050 -0.091 0.000 0.889 44 N CB 2.214 40.678 38.487 -0.040 0.000 1.365 44 N HN 0.651 nan 8.380 nan 0.000 0.499 45 R N 3.254 123.708 120.500 -0.076 0.000 2.298 45 R HA 0.211 3.790 4.340 -1.268 0.000 0.310 45 R C -0.706 175.576 176.300 -0.029 0.000 1.068 45 R CA -0.150 55.915 56.100 -0.058 0.000 0.957 45 R CB 0.366 30.641 30.300 -0.040 0.000 1.003 45 R HN 0.612 nan 8.270 nan 0.000 0.454 46 N N 0.153 118.841 118.700 -0.019 0.000 2.476 46 N HA 0.059 4.039 4.740 -1.268 0.000 0.275 46 N C 1.061 176.569 175.510 -0.003 0.000 1.190 46 N CA -0.271 52.777 53.050 -0.003 0.000 0.977 46 N CB 1.426 39.919 38.487 0.010 0.000 1.200 46 N HN 0.570 nan 8.380 nan 0.000 0.515 47 T N -2.791 111.764 114.554 0.001 0.000 2.929 47 T HA -0.185 3.404 4.350 -1.268 0.000 0.271 47 T C 0.927 175.624 174.700 -0.004 0.000 1.085 47 T CA 1.175 63.274 62.100 -0.001 0.000 1.125 47 T CB -0.292 68.578 68.868 0.002 0.000 0.874 47 T HN 0.673 nan 8.240 nan 0.000 0.494 48 D N 0.719 121.116 120.400 -0.005 0.000 2.328 48 D HA 0.227 4.106 4.640 -1.268 0.000 0.226 48 D C 1.611 177.897 176.300 -0.023 0.000 1.066 48 D CA 0.501 54.492 54.000 -0.015 0.000 0.861 48 D CB -0.615 40.175 40.800 -0.017 0.000 0.912 48 D HN 0.600 nan 8.370 nan 0.000 0.521 49 G N 0.301 109.092 108.800 -0.016 0.000 2.195 49 G HA2 -0.295 2.904 3.960 -1.268 0.000 0.246 49 G HA3 -0.295 2.904 3.960 -1.268 0.000 0.246 49 G C 0.459 175.354 174.900 -0.009 0.000 0.984 49 G CA 0.446 45.537 45.100 -0.015 0.000 0.633 49 G HN 0.801 nan 8.290 nan 0.000 0.525 50 S N -0.537 115.158 115.700 -0.009 0.000 2.669 50 S HA 0.804 4.513 4.470 -1.268 0.000 0.270 50 S C -0.072 174.538 174.600 0.017 0.000 1.225 50 S CA 0.582 58.790 58.200 0.013 0.000 0.991 50 S CB 2.233 65.436 63.200 0.005 0.000 0.987 50 S HN 0.702 nan 8.310 nan 0.000 0.552 51 T N 1.167 115.749 114.554 0.047 0.000 2.909 51 T HA 0.460 4.050 4.350 -1.268 0.000 0.299 51 T C -1.743 172.899 174.700 -0.096 0.000 1.073 51 T CA -0.741 61.299 62.100 -0.100 0.000 0.999 51 T CB 1.452 70.153 68.868 -0.279 0.000 1.098 51 T HN 0.640 nan 8.240 nan 0.000 0.477 52 D N 1.697 121.987 120.400 -0.183 0.000 2.193 52 D HA 0.390 4.270 4.640 -1.268 0.000 0.244 52 D C -0.904 175.278 176.300 -0.198 0.000 1.064 52 D CA -0.041 53.938 54.000 -0.036 0.000 0.845 52 D CB 1.182 41.998 40.800 0.026 0.000 1.148 52 D HN 0.402 nan 8.370 nan 0.000 0.464 53 Y N 0.355 120.716 120.300 0.101 0.000 2.429 53 Y HA 0.493 4.280 4.550 -1.273 0.000 0.342 53 Y C 1.238 177.191 175.900 0.088 0.000 1.004 53 Y CA -0.340 57.812 58.100 0.086 0.000 1.075 53 Y CB 2.027 40.535 38.460 0.080 0.000 1.214 53 Y HN 0.646 nan 8.280 nan 0.000 0.455 54 G N 1.755 110.689 108.800 0.223 0.000 2.698 54 G HA2 -0.327 2.872 3.960 -1.268 0.000 0.233 54 G HA3 -0.327 2.872 3.960 -1.268 0.000 0.233 54 G C 0.590 175.561 174.900 0.118 0.000 1.352 54 G CA 0.028 45.224 45.100 0.159 0.000 0.879 54 G HN 0.806 nan 8.290 nan 0.000 0.567 55 I N -0.884 119.741 120.570 0.092 0.000 2.236 55 I HA -0.088 3.321 4.170 -1.268 0.000 0.249 55 I C 2.045 178.184 176.117 0.036 0.000 1.102 55 I CA 1.824 63.160 61.300 0.060 0.000 1.365 55 I CB -0.084 37.915 38.000 -0.000 0.000 1.051 55 I HN 0.393 nan 8.210 nan 0.000 0.420 56 L N 0.579 121.840 121.223 0.064 0.000 2.857 56 L HA 0.243 3.822 4.340 -1.268 0.000 0.249 56 L C 0.297 177.346 176.870 0.299 0.000 1.172 56 L CA 0.275 55.175 54.840 0.101 0.000 0.980 56 L CB -0.850 41.251 42.059 0.069 0.000 1.299 56 L HN 0.322 nan 8.230 nan 0.000 0.535 57 Q N 0.898 120.826 119.800 0.214 0.000 2.437 57 Q HA -0.203 3.376 4.340 -1.268 0.000 0.354 57 Q C 0.028 176.175 176.000 0.245 0.000 1.402 57 Q CA 0.830 56.759 55.803 0.209 0.000 1.020 57 Q CB -1.515 27.331 28.738 0.180 0.000 1.220 57 Q HN 0.421 nan 8.270 nan 0.000 0.368 58 I N 1.142 121.866 120.570 0.257 0.000 2.441 58 I HA 0.087 3.496 4.170 -1.268 0.000 0.287 58 I C 1.253 177.566 176.117 0.326 0.000 1.049 58 I CA -0.109 61.329 61.300 0.230 0.000 1.381 58 I CB 0.681 38.793 38.000 0.187 0.000 1.409 58 I HN 0.180 nan 8.210 nan 0.000 0.523 59 N N 3.856 122.780 118.700 0.373 0.000 2.520 59 N HA -0.002 3.978 4.740 -1.268 0.000 0.273 59 N C 1.002 176.750 175.510 0.397 0.000 1.155 59 N CA -0.043 53.237 53.050 0.383 0.000 0.967 59 N CB 1.256 39.955 38.487 0.353 0.000 1.092 59 N HN 0.710 nan 8.380 nan 0.000 0.457 60 S N 3.252 119.131 115.700 0.299 0.000 2.522 60 S HA -0.064 3.646 4.470 -1.268 0.000 0.227 60 S C 1.675 176.286 174.600 0.019 0.000 0.986 60 S CA 0.295 58.611 58.200 0.195 0.000 0.929 60 S CB 0.031 63.382 63.200 0.252 0.000 0.769 60 S HN 0.691 nan 8.310 nan 0.000 0.529 61 R N -0.531 119.933 120.500 -0.059 0.000 2.148 61 R HA 0.060 3.639 4.340 -1.268 0.000 0.223 61 R C 1.002 176.925 176.300 -0.628 0.000 1.088 61 R CA 1.482 57.359 56.100 -0.371 0.000 0.985 61 R CB -0.033 29.983 30.300 -0.473 0.000 0.880 61 R HN 0.632 nan 8.270 nan 0.000 0.451 62 W N -2.908 118.218 121.300 -0.289 0.000 3.520 62 W HA 0.238 4.138 4.660 -1.268 0.000 0.223 62 W C 1.077 177.159 176.519 -0.730 0.000 1.110 62 W CA -0.764 56.191 57.345 -0.650 0.000 1.552 62 W CB -0.199 28.579 29.460 -1.136 0.000 0.775 62 W HN -0.022 nan 8.180 nan 0.000 0.794 63 W N 0.510 121.945 121.300 0.226 0.000 2.704 63 W HA 0.251 4.170 4.660 -1.235 0.000 0.266 63 W C 0.886 177.446 176.519 0.069 0.000 1.266 63 W CA 0.241 57.664 57.345 0.131 0.000 1.377 63 W CB -0.258 29.269 29.460 0.112 0.000 1.082 63 W HN -0.278 nan 8.180 nan 0.000 0.608 64 c N -0.998 117.724 118.600 0.202 0.000 3.291 64 c HA 0.638 4.447 4.570 -1.268 0.000 0.316 64 c C -0.695 173.399 174.090 0.006 0.000 1.391 64 c CA -1.407 54.972 56.329 0.084 0.000 1.394 64 c CB 1.038 43.571 42.510 0.038 0.000 1.744 64 c HN 0.143 nan 8.230 nan 0.000 0.461 65 N N 0.844 119.524 118.700 -0.034 0.000 2.425 65 N HA 0.469 4.449 4.740 -1.268 0.000 0.268 65 N C 0.047 175.506 175.510 -0.084 0.000 0.991 65 N CA -0.083 52.939 53.050 -0.047 0.000 0.931 65 N CB 1.017 39.483 38.487 -0.035 0.000 1.130 65 N HN 0.848 nan 8.380 nan 0.000 0.493 66 D N 2.149 122.511 120.400 -0.063 0.000 2.469 66 D HA 0.184 4.064 4.640 -1.268 0.000 0.213 66 D C 1.090 177.384 176.300 -0.011 0.000 1.135 66 D CA 0.187 54.149 54.000 -0.062 0.000 0.834 66 D CB -0.387 40.405 40.800 -0.014 0.000 1.009 66 D HN 0.670 nan 8.370 nan 0.000 0.507 67 G N 2.069 110.860 108.800 -0.015 0.000 2.175 67 G HA2 -0.389 2.810 3.960 -1.268 0.000 0.265 67 G HA3 -0.389 2.810 3.960 -1.268 0.000 0.265 67 G C 0.828 175.727 174.900 -0.000 0.000 0.979 67 G CA 0.640 45.734 45.100 -0.010 0.000 0.663 67 G HN 0.641 nan 8.290 nan 0.000 0.533 68 R N -1.261 119.246 120.500 0.012 0.000 2.616 68 R HA 0.384 3.964 4.340 -1.268 0.000 0.427 68 R C -0.339 175.967 176.300 0.009 0.000 1.030 68 R CA 0.156 56.265 56.100 0.016 0.000 1.133 68 R CB 0.117 30.439 30.300 0.037 0.000 1.444 68 R HN 0.150 nan 8.270 nan 0.000 0.578 69 T N 3.787 118.336 114.554 -0.008 0.000 3.241 69 T HA 0.297 3.886 4.350 -1.268 0.000 0.387 69 T C -2.574 172.088 174.700 -0.064 0.000 1.451 69 T CA -1.350 60.731 62.100 -0.032 0.000 1.363 69 T CB 1.520 70.370 68.868 -0.030 0.000 1.074 69 T HN 0.103 nan 8.240 nan 0.000 0.598 70 P HA 0.160 nan 4.420 nan 0.000 0.265 70 P C 1.019 178.258 177.300 -0.101 0.000 1.187 70 P CA 0.601 63.660 63.100 -0.068 0.000 0.766 70 P CB 0.483 32.152 31.700 -0.051 0.000 0.820 71 G N 1.575 110.312 108.800 -0.105 0.000 2.153 71 G HA2 -0.239 2.961 3.960 -1.268 0.000 0.252 71 G HA3 -0.239 2.961 3.960 -1.268 0.000 0.252 71 G C 0.316 175.089 174.900 -0.211 0.000 0.994 71 G CA 0.449 45.467 45.100 -0.136 0.000 0.698 71 G HN 0.929 nan 8.290 nan 0.000 0.521 72 S N -0.932 114.642 115.700 -0.209 0.000 2.707 72 S HA 0.902 4.611 4.470 -1.268 0.000 0.276 72 S C 0.430 174.887 174.600 -0.239 0.000 1.179 72 S CA -0.790 57.232 58.200 -0.297 0.000 0.992 72 S CB 2.192 65.248 63.200 -0.240 0.000 1.030 72 S HN 0.423 nan 8.310 nan 0.000 0.554 73 R N 0.418 120.754 120.500 -0.273 0.000 2.923 73 R HA 0.529 4.109 4.340 -1.268 0.000 0.252 73 R C -0.895 175.346 176.300 -0.098 0.000 1.130 73 R CA -0.833 55.178 56.100 -0.149 0.000 1.043 73 R CB 0.300 30.544 30.300 -0.093 0.000 1.205 73 R HN 0.814 nan 8.270 nan 0.000 0.495 74 N N 1.262 119.935 118.700 -0.046 0.000 2.726 74 N HA 0.074 4.053 4.740 -1.268 0.000 0.253 74 N C 0.109 175.643 175.510 0.039 0.000 1.530 74 N CA -0.026 53.027 53.050 0.004 0.000 0.772 74 N CB 0.321 38.809 38.487 0.002 0.000 1.220 74 N HN 0.321 nan 8.380 nan 0.000 0.508 75 L N -0.182 121.062 121.223 0.036 0.000 2.275 75 L HA 0.012 3.591 4.340 -1.268 0.000 0.215 75 L C 1.509 178.506 176.870 0.212 0.000 1.119 75 L CA 0.849 55.746 54.840 0.094 0.000 0.790 75 L CB -1.120 40.935 42.059 -0.006 0.000 0.919 75 L HN 0.549 nan 8.230 nan 0.000 0.443 76 c N -0.897 117.860 118.600 0.263 0.000 2.697 76 c HA 0.112 3.921 4.570 -1.268 0.000 0.267 76 c C 1.536 175.696 174.090 0.116 0.000 1.278 76 c CA -0.337 56.120 56.329 0.212 0.000 1.708 76 c CB -1.764 40.885 42.510 0.232 0.000 1.860 76 c HN 0.710 nan 8.230 nan 0.000 0.589 77 N N 1.015 119.770 118.700 0.091 0.000 2.738 77 N HA -0.199 3.780 4.740 -1.268 0.000 0.249 77 N C -0.500 175.033 175.510 0.038 0.000 1.047 77 N CA 0.633 53.715 53.050 0.052 0.000 0.707 77 N CB -0.888 37.627 38.487 0.047 0.000 0.937 77 N HN 0.785 nan 8.380 nan 0.000 0.545 78 I N -3.981 116.610 120.570 0.036 0.000 3.004 78 I HA 0.664 4.073 4.170 -1.268 0.000 0.305 78 I C -2.909 173.201 176.117 -0.011 0.000 1.312 78 I CA -2.139 59.169 61.300 0.014 0.000 0.992 78 I CB 2.414 40.425 38.000 0.018 0.000 1.282 78 I HN -0.238 nan 8.210 nan 0.000 0.449 79 P HA 0.194 nan 4.420 nan 0.000 0.278 79 P C 0.373 177.597 177.300 -0.126 0.000 1.238 79 P CA -0.263 62.794 63.100 -0.072 0.000 0.794 79 P CB 1.568 33.234 31.700 -0.058 0.000 0.955 80 c N 1.328 119.781 118.600 -0.246 0.000 2.419 80 c HA -0.112 3.697 4.570 -1.268 0.000 0.283 80 c C 2.925 176.775 174.090 -0.400 0.000 1.373 80 c CA 1.635 57.679 56.329 -0.475 0.000 1.781 80 c CB -1.934 39.899 42.510 -1.128 0.000 1.886 80 c HN 0.709 nan 8.230 nan 0.000 0.520 81 S N 1.909 117.462 115.700 -0.245 0.000 2.419 81 S HA -0.110 3.599 4.470 -1.268 0.000 0.233 81 S C 1.893 176.465 174.600 -0.046 0.000 1.016 81 S CA 1.319 59.457 58.200 -0.104 0.000 0.974 81 S CB -0.450 62.717 63.200 -0.055 0.000 0.786 81 S HN 0.649 nan 8.310 nan 0.000 0.492 82 A N 1.676 124.464 122.820 -0.053 0.000 2.015 82 A HA 0.266 3.826 4.320 -1.268 0.000 0.219 82 A C 2.129 179.712 177.584 -0.002 0.000 1.163 82 A CA 0.925 52.950 52.037 -0.020 0.000 0.646 82 A CB -0.676 18.313 19.000 -0.019 0.000 0.806 82 A HN 0.577 nan 8.150 nan 0.000 0.448 83 L N -0.782 120.439 121.223 -0.003 0.000 2.552 83 L HA 0.078 3.658 4.340 -1.268 0.000 0.227 83 L C 1.254 178.177 176.870 0.090 0.000 1.146 83 L CA 0.261 55.129 54.840 0.046 0.000 0.858 83 L CB -0.161 41.948 42.059 0.083 0.000 0.969 83 L HN 0.341 nan 8.230 nan 0.000 0.451 84 L N -1.494 119.779 121.223 0.084 0.000 2.667 84 L HA 0.159 3.739 4.340 -1.268 0.000 0.232 84 L C 1.134 178.051 176.870 0.078 0.000 1.138 84 L CA -0.160 54.746 54.840 0.109 0.000 0.921 84 L CB 0.353 42.490 42.059 0.131 0.000 1.180 84 L HN 0.054 nan 8.230 nan 0.000 0.487 85 S N -0.835 114.900 115.700 0.058 0.000 2.592 85 S HA 0.108 3.817 4.470 -1.268 0.000 0.271 85 S C 1.378 176.021 174.600 0.072 0.000 1.326 85 S CA -0.348 57.882 58.200 0.049 0.000 1.024 85 S CB 1.429 64.647 63.200 0.030 0.000 0.921 85 S HN 0.193 nan 8.310 nan 0.000 0.527 86 S N 1.720 117.457 115.700 0.062 0.000 2.481 86 S HA -0.006 3.703 4.470 -1.268 0.000 0.231 86 S C 0.413 175.088 174.600 0.124 0.000 0.996 86 S CA 0.325 58.572 58.200 0.078 0.000 0.942 86 S CB -0.196 63.004 63.200 0.001 0.000 0.768 86 S HN 0.798 nan 8.310 nan 0.000 0.520 87 D N 1.968 122.414 120.400 0.078 0.000 2.380 87 D HA 0.102 3.981 4.640 -1.268 0.000 0.230 87 D C 1.014 177.320 176.300 0.009 0.000 1.154 87 D CA -0.456 53.582 54.000 0.064 0.000 0.859 87 D CB 0.477 41.304 40.800 0.045 0.000 1.045 87 D HN 0.340 nan 8.370 nan 0.000 0.495 88 I N 1.138 121.674 120.570 -0.057 0.000 3.550 88 I HA -0.057 3.352 4.170 -1.268 0.000 0.295 88 I C 1.135 177.055 176.117 -0.328 0.000 1.291 88 I CA -0.078 61.102 61.300 -0.200 0.000 1.298 88 I CB -0.287 37.518 38.000 -0.326 0.000 1.026 88 I HN 0.072 nan 8.210 nan 0.000 0.491 89 T N 1.963 116.365 114.554 -0.254 0.000 2.635 89 T HA -0.235 3.355 4.350 -1.268 0.000 0.267 89 T C 2.178 176.803 174.700 -0.124 0.000 1.040 89 T CA 2.177 64.171 62.100 -0.177 0.000 1.156 89 T CB -0.318 68.569 68.868 0.032 0.000 0.863 89 T HN 0.664 nan 8.240 nan 0.000 0.430 90 A N 1.215 123.990 122.820 -0.074 0.000 1.883 90 A HA -0.126 3.433 4.320 -1.268 0.000 0.217 90 A C 2.646 180.191 177.584 -0.064 0.000 1.186 90 A CA 2.157 54.165 52.037 -0.048 0.000 0.624 90 A CB -0.970 18.018 19.000 -0.021 0.000 0.822 90 A HN 0.449 nan 8.150 nan 0.000 0.444 91 S N -0.574 115.076 115.700 -0.083 0.000 2.356 91 S HA -0.127 3.582 4.470 -1.268 0.000 0.223 91 S C 1.925 176.438 174.600 -0.145 0.000 1.032 91 S CA 1.418 59.572 58.200 -0.077 0.000 1.005 91 S CB -0.488 62.667 63.200 -0.074 0.000 0.867 91 S HN 0.348 nan 8.310 nan 0.000 0.449 92 V N 3.022 122.789 119.914 -0.245 0.000 2.261 92 V HA -0.189 3.171 4.120 -1.268 0.000 0.246 92 V C 2.141 178.063 176.094 -0.287 0.000 1.047 92 V CA 1.689 63.785 62.300 -0.339 0.000 1.015 92 V CB -0.816 30.756 31.823 -0.418 0.000 0.642 92 V HN 0.419 nan 8.190 nan 0.000 0.446 93 N N -0.631 117.954 118.700 -0.192 0.000 2.166 93 N HA -0.179 3.800 4.740 -1.268 0.000 0.186 93 N C 1.835 177.280 175.510 -0.107 0.000 1.019 93 N CA 1.749 54.713 53.050 -0.144 0.000 0.856 93 N CB -0.888 37.555 38.487 -0.073 0.000 0.993 93 N HN 0.567 nan 8.380 nan 0.000 0.426 94 c N 0.897 119.451 118.600 -0.076 0.000 2.446 94 c HA 0.164 3.973 4.570 -1.268 0.000 0.277 94 c C 2.765 176.790 174.090 -0.108 0.000 1.275 94 c CA 0.907 57.207 56.329 -0.047 0.000 1.727 94 c CB -1.207 41.302 42.510 -0.001 0.000 2.010 94 c HN 0.466 nan 8.230 nan 0.000 0.486 95 A N 0.422 123.196 122.820 -0.076 0.000 1.908 95 A HA -0.206 3.353 4.320 -1.268 0.000 0.218 95 A C 2.196 179.805 177.584 0.042 0.000 1.181 95 A CA 1.897 53.974 52.037 0.066 0.000 0.627 95 A CB -0.608 18.399 19.000 0.013 0.000 0.818 95 A HN 0.763 nan 8.150 nan 0.000 0.445 96 K N -0.505 119.799 120.400 -0.161 0.000 2.147 96 K HA -0.159 3.401 4.320 -1.268 0.000 0.205 96 K C 2.171 178.827 176.600 0.094 0.000 1.049 96 K CA 1.567 57.765 56.287 -0.149 0.000 0.936 96 K CB -0.111 32.091 32.500 -0.495 0.000 0.722 96 K HN 0.531 nan 8.250 nan 0.000 0.446 97 K N 1.228 121.631 120.400 0.005 0.000 2.062 97 K HA -0.054 3.505 4.320 -1.268 0.000 0.205 97 K C 2.013 178.576 176.600 -0.062 0.000 1.051 97 K CA 0.857 57.165 56.287 0.035 0.000 0.941 97 K CB 0.046 32.584 32.500 0.063 0.000 0.719 97 K HN 0.029 nan 8.250 nan 0.000 0.440 98 I N 0.628 121.010 120.570 -0.315 0.000 2.179 98 I HA -0.243 3.167 4.170 -1.268 0.000 0.242 98 I C 2.263 178.248 176.117 -0.220 0.000 1.088 98 I CA 0.862 61.800 61.300 -0.604 0.000 1.357 98 I CB -0.169 37.240 38.000 -0.983 0.000 1.051 98 I HN 0.044 nan 8.210 nan 0.000 0.409 99 V N -0.103 119.850 119.914 0.065 0.000 3.078 99 V HA -0.157 3.202 4.120 -1.268 0.000 0.265 99 V C 1.908 178.090 176.094 0.146 0.000 1.122 99 V CA 1.879 64.284 62.300 0.174 0.000 1.141 99 V CB -0.121 31.960 31.823 0.430 0.000 0.735 99 V HN 0.368 nan 8.190 nan 0.000 0.498 100 S N -0.662 115.120 115.700 0.136 0.000 2.556 100 S HA 0.073 3.782 4.470 -1.268 0.000 0.216 100 S C 1.089 175.734 174.600 0.076 0.000 0.970 100 S CA 0.276 58.546 58.200 0.116 0.000 0.912 100 S CB 0.027 63.311 63.200 0.140 0.000 0.790 100 S HN 0.622 nan 8.310 nan 0.000 0.504 101 D N 1.210 121.643 120.400 0.054 0.000 2.323 101 D HA 0.248 4.127 4.640 -1.268 0.000 0.239 101 D C 1.391 177.705 176.300 0.023 0.000 1.129 101 D CA 0.607 54.642 54.000 0.059 0.000 0.865 101 D CB -0.367 40.503 40.800 0.116 0.000 0.913 101 D HN 0.433 nan 8.370 nan 0.000 0.517 102 G N 0.369 109.184 108.800 0.025 0.000 2.195 102 G HA2 -0.291 2.908 3.960 -1.268 0.000 0.224 102 G HA3 -0.291 2.908 3.960 -1.268 0.000 0.224 102 G C 0.809 175.720 174.900 0.018 0.000 0.990 102 G CA 0.079 45.190 45.100 0.018 0.000 0.639 102 G HN 0.437 nan 8.290 nan 0.000 0.514 103 N N 0.362 119.067 118.700 0.008 0.000 2.238 103 N HA 0.466 4.445 4.740 -1.268 0.000 0.235 103 N C 1.365 176.893 175.510 0.031 0.000 1.209 103 N CA 0.713 53.771 53.050 0.014 0.000 0.879 103 N CB 1.185 39.659 38.487 -0.022 0.000 1.136 103 N HN 1.177 nan 8.380 nan 0.000 0.517 104 G N 1.825 110.658 108.800 0.056 0.000 2.594 104 G HA2 -0.381 2.819 3.960 -1.268 0.000 0.297 104 G HA3 -0.381 2.819 3.960 -1.268 0.000 0.297 104 G C 0.679 175.467 174.900 -0.187 0.000 1.273 104 G CA 0.304 45.454 45.100 0.084 0.000 0.974 104 G HN 0.209 nan 8.290 nan 0.000 0.552 105 M N 1.541 120.755 119.600 -0.643 0.000 2.618 105 M HA 0.058 3.777 4.480 -1.268 0.000 0.240 105 M C 1.874 177.953 176.300 -0.369 0.000 1.123 105 M CA 0.271 55.033 55.300 -0.897 0.000 1.060 105 M CB -0.289 30.842 32.600 -2.449 0.000 1.535 105 M HN 0.455 nan 8.290 nan 0.000 0.507 106 N N 1.094 119.773 118.700 -0.034 0.000 2.519 106 N HA -0.069 3.911 4.740 -1.268 0.000 0.186 106 N C 1.551 177.099 175.510 0.063 0.000 1.062 106 N CA 0.894 54.075 53.050 0.218 0.000 0.910 106 N CB 0.019 38.619 38.487 0.189 0.000 0.958 106 N HN 0.361 nan 8.380 nan 0.000 0.445 107 A N -0.061 122.673 122.820 -0.142 0.000 2.067 107 A HA -0.084 3.475 4.320 -1.268 0.000 0.219 107 A C 0.601 177.932 177.584 -0.421 0.000 1.158 107 A CA 0.401 52.213 52.037 -0.375 0.000 0.661 107 A CB -0.149 18.406 19.000 -0.742 0.000 0.801 107 A HN 0.269 nan 8.150 nan 0.000 0.452 108 W N -0.023 121.256 121.300 -0.036 0.000 2.288 108 W HA 0.347 4.492 4.660 -0.858 0.000 0.325 108 W C 1.099 177.699 176.519 0.134 0.000 1.019 108 W CA -0.842 56.520 57.345 0.027 0.000 1.403 108 W CB 1.029 30.466 29.460 -0.038 0.000 1.226 108 W HN 0.046 nan 8.180 nan 0.000 0.391 109 V N 4.905 124.952 119.914 0.222 0.000 2.332 109 V HA -0.322 3.037 4.120 -1.268 0.000 0.248 109 V C 2.017 178.201 176.094 0.150 0.000 1.055 109 V CA 3.090 65.485 62.300 0.158 0.000 1.038 109 V CB -0.345 31.533 31.823 0.092 0.000 0.651 109 V HN 0.575 nan 8.190 nan 0.000 0.450 110 A N -1.109 121.820 122.820 0.182 0.000 1.933 110 A HA -0.262 3.297 4.320 -1.268 0.000 0.218 110 A C 1.954 179.599 177.584 0.103 0.000 1.175 110 A CA 1.933 54.044 52.037 0.122 0.000 0.628 110 A CB -1.103 18.000 19.000 0.173 0.000 0.814 110 A HN 0.899 nan 8.150 nan 0.000 0.444 111 W N 0.675 121.993 121.300 0.031 0.000 2.355 111 W HA -0.166 3.894 4.660 -1.000 0.000 0.309 111 W C 2.366 178.861 176.519 -0.042 0.000 1.206 111 W CA 1.948 59.272 57.345 -0.035 0.000 1.284 111 W CB -0.216 29.198 29.460 -0.077 0.000 1.145 111 W HN 0.284 nan 8.180 nan 0.000 0.502 112 R N 0.332 120.836 120.500 0.006 0.000 2.083 112 R HA -0.197 3.382 4.340 -1.268 0.000 0.237 112 R C 1.622 177.737 176.300 -0.308 0.000 1.137 112 R CA 1.977 57.926 56.100 -0.252 0.000 0.951 112 R CB -0.744 29.602 30.300 0.077 0.000 0.851 112 R HN 0.165 nan 8.270 nan 0.000 0.434 113 N N 0.094 118.681 118.700 -0.187 0.000 2.494 113 N HA -0.041 3.939 4.740 -1.268 0.000 0.182 113 N C 0.852 176.193 175.510 -0.280 0.000 1.076 113 N CA 0.808 53.742 53.050 -0.194 0.000 0.908 113 N CB 0.257 38.669 38.487 -0.125 0.000 0.967 113 N HN 0.318 nan 8.380 nan 0.000 0.449 114 R N -1.851 118.423 120.500 -0.378 0.000 2.582 114 R HA 0.303 3.883 4.340 -1.268 0.000 0.285 114 R C 0.728 176.794 176.300 -0.390 0.000 0.940 114 R CA 0.102 55.911 56.100 -0.485 0.000 1.072 114 R CB 0.380 30.111 30.300 -0.948 0.000 1.527 114 R HN 0.161 nan 8.270 nan 0.000 0.538 115 c N 0.790 119.112 118.600 -0.462 0.000 2.478 115 c HA 0.212 4.021 4.570 -1.268 0.000 0.397 115 c C 1.150 174.907 174.090 -0.554 0.000 1.360 115 c CA -0.359 55.717 56.329 -0.421 0.000 2.191 115 c CB 0.183 42.423 42.510 -0.449 0.000 2.654 115 c HN 0.224 nan 8.230 nan 0.000 0.548 116 K N 1.196 120.968 120.400 -1.046 0.000 2.472 116 K HA 0.315 3.874 4.320 -1.268 0.000 0.280 116 K C 1.196 177.592 176.600 -0.340 0.000 1.028 116 K CA 1.264 57.049 56.287 -0.835 0.000 1.045 116 K CB -0.127 31.710 32.500 -1.105 0.000 0.902 116 K HN 0.640 nan 8.250 nan 0.000 0.478 117 G N 2.386 111.093 108.800 -0.154 0.000 2.253 117 G HA2 -0.325 2.874 3.960 -1.268 0.000 0.251 117 G HA3 -0.325 2.874 3.960 -1.268 0.000 0.251 117 G C 0.302 175.177 174.900 -0.041 0.000 0.998 117 G CA 0.613 45.668 45.100 -0.075 0.000 0.621 117 G HN 0.835 nan 8.290 nan 0.000 0.524 118 T N -1.674 112.855 114.554 -0.041 0.000 2.810 118 T HA 0.500 4.089 4.350 -1.268 0.000 0.277 118 T C 0.120 174.860 174.700 0.067 0.000 0.973 118 T CA 0.438 62.547 62.100 0.015 0.000 0.949 118 T CB 1.666 70.559 68.868 0.041 0.000 1.075 118 T HN 0.189 nan 8.240 nan 0.000 0.537 119 D N 0.774 121.221 120.400 0.079 0.000 2.551 119 D HA 0.153 4.032 4.640 -1.268 0.000 0.223 119 D C 1.550 177.947 176.300 0.162 0.000 1.144 119 D CA -0.344 53.709 54.000 0.088 0.000 1.025 119 D CB -0.472 40.354 40.800 0.044 0.000 1.085 119 D HN 0.512 nan 8.370 nan 0.000 0.506 120 V N 1.292 121.348 119.914 0.235 0.000 2.867 120 V HA -0.240 3.119 4.120 -1.268 0.000 0.260 120 V C 2.037 178.353 176.094 0.371 0.000 1.099 120 V CA 1.615 64.165 62.300 0.418 0.000 1.122 120 V CB -0.944 31.076 31.823 0.329 0.000 0.708 120 V HN 0.526 nan 8.190 nan 0.000 0.490 121 Q N 1.004 120.928 119.800 0.207 0.000 2.234 121 Q HA -0.181 3.399 4.340 -1.268 0.000 0.206 121 Q C 2.156 178.220 176.000 0.107 0.000 0.980 121 Q CA 1.908 57.800 55.803 0.149 0.000 0.869 121 Q CB -0.379 28.415 28.738 0.094 0.000 0.912 121 Q HN 0.774 nan 8.270 nan 0.000 0.436 122 A N -0.474 122.369 122.820 0.039 0.000 2.067 122 A HA -0.146 3.414 4.320 -1.268 0.000 0.219 122 A C 1.203 178.672 177.584 -0.193 0.000 1.158 122 A CA 0.741 52.708 52.037 -0.117 0.000 0.661 122 A CB -0.859 18.000 19.000 -0.236 0.000 0.801 122 A HN 0.648 nan 8.150 nan 0.000 0.452 123 W N 0.165 121.516 121.300 0.084 0.000 2.699 123 W HA 0.095 4.047 4.660 -1.180 0.000 0.249 123 W C 1.475 178.039 176.519 0.076 0.000 1.280 123 W CA 0.807 58.209 57.345 0.096 0.000 1.345 123 W CB -0.088 29.446 29.460 0.124 0.000 1.128 123 W HN 0.475 nan 8.180 nan 0.000 0.642 124 I N -1.480 119.215 120.570 0.208 0.000 3.936 124 I HA 0.340 3.750 4.170 -1.268 0.000 0.330 124 I C 0.887 177.046 176.117 0.071 0.000 1.509 124 I CA -0.709 60.674 61.300 0.138 0.000 1.126 124 I CB -0.441 37.637 38.000 0.131 0.000 1.115 124 I HN -0.282 nan 8.210 nan 0.000 0.424 125 R N 2.360 122.882 120.500 0.037 0.000 2.502 125 R HA 0.218 3.797 4.340 -1.268 0.000 0.292 125 R C 1.214 177.518 176.300 0.007 0.000 0.998 125 R CA 1.422 57.524 56.100 0.003 0.000 1.056 125 R CB 0.169 30.444 30.300 -0.042 0.000 0.939 125 R HN 0.631 nan 8.270 nan 0.000 0.411 126 G N 3.002 111.808 108.800 0.009 0.000 2.148 126 G HA2 -0.307 2.893 3.960 -1.268 0.000 0.254 126 G HA3 -0.307 2.893 3.960 -1.268 0.000 0.254 126 G C 0.065 174.973 174.900 0.015 0.000 0.981 126 G CA 0.169 45.274 45.100 0.008 0.000 0.670 126 G HN 0.674 nan 8.290 nan 0.000 0.528 127 c N 0.027 118.641 118.600 0.023 0.000 2.459 127 c HA 0.651 4.460 4.570 -1.268 0.000 0.374 127 c C 1.249 175.351 174.090 0.020 0.000 1.241 127 c CA -0.661 55.682 56.329 0.023 0.000 2.352 127 c CB 1.215 43.745 42.510 0.033 0.000 2.490 127 c HN 0.531 nan 8.230 nan 0.000 0.583 128 R N 2.645 123.155 120.500 0.016 0.000 2.522 128 R HA 0.529 4.109 4.340 -1.268 0.000 0.290 128 R C -0.955 175.353 176.300 0.014 0.000 1.216 128 R CA -0.099 56.008 56.100 0.013 0.000 1.250 128 R CB -0.269 30.036 30.300 0.010 0.000 1.143 128 R HN 0.720 nan 8.270 nan 0.000 0.553 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 3.579 4.340 -1.268 0.000 0.249 129 L CA 0.000 54.850 54.840 0.016 0.000 0.813 129 L CB 0.000 42.074 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502