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 2zq3_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 0.000 176.599 176.600 -0.002 0.000 0.988 1 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 1 K CB 0.000 32.403 32.500 -0.161 0.000 1.064 2 V N 4.951 124.852 119.914 -0.022 0.000 2.384 2 V HA 0.475 4.570 4.120 -0.042 0.000 0.287 2 V C -0.424 175.692 176.094 0.036 0.000 1.020 2 V CA -0.623 61.728 62.300 0.086 0.000 0.850 2 V CB 0.759 32.636 31.823 0.090 0.000 0.987 2 V HN 0.569 nan 8.190 nan 0.000 0.436 3 F N 2.408 122.377 119.950 0.032 0.000 2.382 3 F HA 0.619 5.118 4.527 -0.046 0.000 0.331 3 F C 1.209 176.915 175.800 -0.157 0.000 1.121 3 F CA 0.325 58.278 58.000 -0.079 0.000 1.183 3 F CB 1.026 39.928 39.000 -0.163 0.000 1.207 3 F HN 0.552 nan 8.300 nan 0.000 0.555 4 G N 1.336 110.146 108.800 0.018 0.000 2.425 4 G HA2 0.326 4.261 3.960 -0.042 0.000 0.302 4 G HA3 0.326 4.261 3.960 -0.042 0.000 0.302 4 G C 0.739 175.464 174.900 -0.290 0.000 1.159 4 G CA -0.761 44.300 45.100 -0.066 0.000 0.865 4 G HN 0.804 nan 8.290 nan 0.000 0.515 5 R N -0.196 120.095 120.500 -0.348 0.000 2.103 5 R HA -0.149 4.166 4.340 -0.042 0.000 0.242 5 R C 1.907 178.105 176.300 -0.170 0.000 1.142 5 R CA 1.970 57.823 56.100 -0.412 0.000 0.960 5 R CB -1.125 29.246 30.300 0.118 0.000 0.858 5 R HN 0.409 nan 8.270 nan 0.000 0.439 6 c N 1.043 119.611 118.600 -0.053 0.000 2.440 6 c HA -0.011 4.534 4.570 -0.042 0.000 0.278 6 c C 2.643 176.728 174.090 -0.008 0.000 1.295 6 c CA 0.864 57.186 56.329 -0.011 0.000 1.738 6 c CB -0.726 41.790 42.510 0.010 0.000 1.987 6 c HN 0.671 nan 8.230 nan 0.000 0.492 7 E N 0.578 120.787 120.200 0.015 0.000 2.106 7 E HA -0.210 4.114 4.350 -0.042 0.000 0.192 7 E C 2.043 178.711 176.600 0.114 0.000 0.984 7 E CA 0.909 57.369 56.400 0.100 0.000 0.806 7 E CB -0.147 29.650 29.700 0.161 0.000 0.750 7 E HN 0.487 nan 8.360 nan 0.000 0.458 8 L N 0.869 122.080 121.223 -0.019 0.000 2.056 8 L HA -0.038 4.276 4.340 -0.042 0.000 0.207 8 L C 2.269 179.010 176.870 -0.215 0.000 1.078 8 L CA 2.067 56.701 54.840 -0.343 0.000 0.749 8 L CB -0.751 40.961 42.059 -0.578 0.000 0.901 8 L HN 0.176 nan 8.230 nan 0.000 0.433 9 A N -0.346 122.401 122.820 -0.122 0.000 1.908 9 A HA -0.184 4.110 4.320 -0.042 0.000 0.218 9 A C 2.463 180.023 177.584 -0.039 0.000 1.181 9 A CA 2.075 54.086 52.037 -0.044 0.000 0.627 9 A CB -1.238 17.770 19.000 0.013 0.000 0.818 9 A HN 0.577 nan 8.150 nan 0.000 0.445 10 A N -0.341 122.462 122.820 -0.029 0.000 1.902 10 A HA 0.168 4.463 4.320 -0.042 0.000 0.217 10 A C 2.501 180.057 177.584 -0.048 0.000 1.181 10 A CA 2.118 54.140 52.037 -0.025 0.000 0.623 10 A CB -0.972 18.026 19.000 -0.003 0.000 0.818 10 A HN 1.078 nan 8.150 nan 0.000 0.443 11 A N -0.553 122.241 122.820 -0.043 0.000 1.898 11 A HA -0.076 4.218 4.320 -0.042 0.000 0.216 11 A C 2.245 179.809 177.584 -0.034 0.000 1.181 11 A CA 1.720 53.739 52.037 -0.031 0.000 0.620 11 A CB -0.516 18.474 19.000 -0.016 0.000 0.819 11 A HN 0.526 nan 8.150 nan 0.000 0.442 12 M N -0.850 118.692 119.600 -0.096 0.000 2.229 12 M HA -0.109 4.346 4.480 -0.042 0.000 0.264 12 M C 2.235 178.462 176.300 -0.122 0.000 1.063 12 M CA 1.795 57.020 55.300 -0.126 0.000 1.114 12 M CB -0.269 32.237 32.600 -0.157 0.000 1.387 12 M HN 0.476 nan 8.290 nan 0.000 0.420 13 K N 0.796 121.143 120.400 -0.088 0.000 2.057 13 K HA -0.173 4.122 4.320 -0.042 0.000 0.206 13 K C 2.190 178.726 176.600 -0.107 0.000 1.050 13 K CA 1.205 57.448 56.287 -0.073 0.000 0.935 13 K CB -0.100 32.377 32.500 -0.040 0.000 0.715 13 K HN 0.179 nan 8.250 nan 0.000 0.439 14 R N 0.075 120.480 120.500 -0.158 0.000 2.091 14 R HA -0.156 4.158 4.340 -0.042 0.000 0.238 14 R C 0.871 176.970 176.300 -0.335 0.000 1.136 14 R CA 1.890 57.834 56.100 -0.261 0.000 0.959 14 R CB -0.274 29.803 30.300 -0.372 0.000 0.856 14 R HN 0.417 nan 8.270 nan 0.000 0.437 15 H N -1.226 117.768 119.070 -0.126 0.000 2.555 15 H HA 0.203 4.733 4.556 -0.043 0.000 0.283 15 H C 0.682 175.893 175.328 -0.195 0.000 1.037 15 H CA 0.440 56.393 56.048 -0.158 0.000 1.169 15 H CB 0.552 30.199 29.762 -0.192 0.000 1.375 15 H HN 0.603 nan 8.280 nan 0.000 0.582 16 G N 0.801 109.546 108.800 -0.091 0.000 2.176 16 G HA2 -0.295 3.639 3.960 -0.042 0.000 0.252 16 G HA3 -0.295 3.639 3.960 -0.042 0.000 0.252 16 G C 0.818 175.639 174.900 -0.131 0.000 1.024 16 G CA 0.376 45.430 45.100 -0.077 0.000 0.755 16 G HN 0.480 nan 8.290 nan 0.000 0.507 17 L N -0.407 120.657 121.223 -0.266 0.000 2.509 17 L HA 0.151 4.466 4.340 -0.042 0.000 0.222 17 L C 1.271 178.039 176.870 -0.171 0.000 1.123 17 L CA 0.169 54.706 54.840 -0.505 0.000 0.856 17 L CB 0.036 41.500 42.059 -0.992 0.000 0.985 17 L HN 0.225 nan 8.230 nan 0.000 0.456 18 D N 1.577 121.968 120.400 -0.015 0.000 2.349 18 D HA -0.075 4.540 4.640 -0.042 0.000 0.266 18 D C 0.831 177.228 176.300 0.162 0.000 1.293 18 D CA 0.643 54.712 54.000 0.115 0.000 0.926 18 D CB -0.173 40.671 40.800 0.074 0.000 1.090 18 D HN 0.173 nan 8.370 nan 0.000 0.502 19 N N 2.947 121.804 118.700 0.263 0.000 2.850 19 N HA -0.296 4.419 4.740 -0.042 0.000 0.249 19 N C -0.827 174.822 175.510 0.233 0.000 1.060 19 N CA -0.039 53.143 53.050 0.221 0.000 0.825 19 N CB -1.225 37.328 38.487 0.109 0.000 1.132 19 N HN 0.478 nan 8.380 nan 0.000 0.564 20 Y N 2.192 122.623 120.300 0.218 0.000 2.650 20 Y HA 0.052 4.576 4.550 -0.043 0.000 0.331 20 Y C 1.242 177.334 175.900 0.321 0.000 1.165 20 Y CA 0.830 59.032 58.100 0.169 0.000 1.473 20 Y CB 0.347 38.805 38.460 -0.004 0.000 1.224 20 Y HN 0.099 nan 8.280 nan 0.000 0.533 21 R N 3.971 124.294 120.500 -0.296 0.000 3.758 21 R HA -0.214 4.101 4.340 -0.042 0.000 0.299 21 R C 0.961 177.249 176.300 -0.019 0.000 1.182 21 R CA 1.041 57.082 56.100 -0.099 0.000 0.809 21 R CB -2.024 28.349 30.300 0.123 0.000 1.249 21 R HN 1.449 nan 8.270 nan 0.000 0.497 22 G N -1.540 107.236 108.800 -0.040 0.000 2.157 22 G HA2 -0.359 3.576 3.960 -0.042 0.000 0.248 22 G HA3 -0.359 3.576 3.960 -0.042 0.000 0.248 22 G C -0.298 174.467 174.900 -0.225 0.000 0.979 22 G CA 0.439 45.446 45.100 -0.155 0.000 0.650 22 G HN 0.345 nan 8.290 nan 0.000 0.529 23 Y N 2.144 122.531 120.300 0.146 0.000 2.342 23 Y HA 0.553 5.077 4.550 -0.044 0.000 0.338 23 Y C 1.145 177.191 175.900 0.243 0.000 0.965 23 Y CA -0.390 57.769 58.100 0.099 0.000 1.159 23 Y CB 1.396 39.758 38.460 -0.164 0.000 1.157 23 Y HN 0.383 nan 8.280 nan 0.000 0.486 24 S N 2.531 118.404 115.700 0.289 0.000 2.576 24 S HA -0.031 4.414 4.470 -0.042 0.000 0.272 24 S C 1.205 176.026 174.600 0.367 0.000 1.352 24 S CA -0.707 57.657 58.200 0.273 0.000 1.021 24 S CB 0.710 64.026 63.200 0.193 0.000 0.887 24 S HN 0.781 nan 8.310 nan 0.000 0.542 25 L N 3.081 124.496 121.223 0.320 0.000 2.051 25 L HA 0.016 4.331 4.340 -0.042 0.000 0.214 25 L C 2.443 179.492 176.870 0.298 0.000 1.076 25 L CA 2.555 57.587 54.840 0.320 0.000 0.758 25 L CB -1.548 40.619 42.059 0.180 0.000 0.890 25 L HN 1.010 nan 8.230 nan 0.000 0.433 26 G N -0.889 108.064 108.800 0.255 0.000 2.442 26 G HA2 -0.335 3.599 3.960 -0.042 0.000 0.219 26 G HA3 -0.335 3.599 3.960 -0.042 0.000 0.219 26 G C 1.517 176.561 174.900 0.239 0.000 1.141 26 G CA 0.895 46.161 45.100 0.278 0.000 0.763 26 G HN 0.494 nan 8.290 nan 0.000 0.554 27 N N 0.180 118.997 118.700 0.195 0.000 2.120 27 N HA -0.115 4.600 4.740 -0.042 0.000 0.188 27 N C 2.004 177.432 175.510 -0.136 0.000 1.024 27 N CA 1.271 54.386 53.050 0.108 0.000 0.852 27 N CB -0.295 38.201 38.487 0.016 0.000 1.003 27 N HN 0.590 nan 8.380 nan 0.000 0.424 28 W N 1.115 122.377 121.300 -0.063 0.000 2.381 28 W HA -0.036 4.597 4.660 -0.045 0.000 0.301 28 W C 2.358 178.767 176.519 -0.183 0.000 1.205 28 W CA 0.115 57.328 57.345 -0.219 0.000 1.285 28 W CB -0.732 28.605 29.460 -0.206 0.000 1.133 28 W HN -0.187 nan 8.180 nan 0.000 0.521 29 V N -0.494 119.493 119.914 0.122 0.000 2.358 29 V HA -0.323 3.772 4.120 -0.042 0.000 0.246 29 V C 2.173 178.184 176.094 -0.138 0.000 1.047 29 V CA 1.712 64.052 62.300 0.067 0.000 1.035 29 V CB -1.194 30.715 31.823 0.143 0.000 0.658 29 V HN 0.421 nan 8.190 nan 0.000 0.452 30 c N 0.448 118.856 118.600 -0.320 0.000 2.429 30 c HA -0.101 4.443 4.570 -0.042 0.000 0.277 30 c C 3.100 177.000 174.090 -0.317 0.000 1.262 30 c CA 0.851 56.768 56.329 -0.685 0.000 1.733 30 c CB -1.210 41.106 42.510 -0.323 0.000 2.010 30 c HN 0.583 nan 8.230 nan 0.000 0.483 31 A N 0.449 123.200 122.820 -0.114 0.000 1.883 31 A HA 0.034 4.329 4.320 -0.042 0.000 0.217 31 A C 2.489 179.952 177.584 -0.201 0.000 1.186 31 A CA 2.411 54.388 52.037 -0.099 0.000 0.624 31 A CB -1.234 17.547 19.000 -0.365 0.000 0.822 31 A HN 0.867 nan 8.150 nan 0.000 0.444 32 A N -0.186 122.503 122.820 -0.218 0.000 1.933 32 A HA -0.149 4.146 4.320 -0.042 0.000 0.218 32 A C 2.054 179.377 177.584 -0.434 0.000 1.175 32 A CA 2.396 54.331 52.037 -0.170 0.000 0.628 32 A CB -0.407 18.617 19.000 0.040 0.000 0.814 32 A HN 0.503 nan 8.150 nan 0.000 0.444 33 K N -0.517 119.359 120.400 -0.874 0.000 2.026 33 K HA -0.099 4.196 4.320 -0.042 0.000 0.208 33 K C 1.148 177.075 176.600 -1.121 0.000 1.048 33 K CA 1.893 57.193 56.287 -1.644 0.000 0.929 33 K CB -0.606 30.642 32.500 -2.085 0.000 0.713 33 K HN 0.375 nan 8.250 nan 0.000 0.439 34 F N 0.817 120.514 119.950 -0.420 0.000 2.743 34 F HA 0.198 4.695 4.527 -0.050 0.000 0.297 34 F C 1.982 177.705 175.800 -0.127 0.000 1.131 34 F CA 0.270 58.135 58.000 -0.226 0.000 1.426 34 F CB 0.177 39.078 39.000 -0.166 0.000 1.116 34 F HN 0.056 nan 8.300 nan 0.000 0.583 35 E N -0.196 119.993 120.200 -0.020 0.000 2.075 35 E HA -0.036 4.289 4.350 -0.042 0.000 0.190 35 E C 1.957 178.559 176.600 0.003 0.000 0.969 35 E CA 1.574 58.001 56.400 0.046 0.000 0.815 35 E CB -0.237 29.510 29.700 0.078 0.000 0.776 35 E HN 0.346 nan 8.360 nan 0.000 0.457 36 S N -0.506 115.153 115.700 -0.068 0.000 2.733 36 S HA 0.105 4.549 4.470 -0.042 0.000 0.247 36 S C 0.430 174.972 174.600 -0.096 0.000 1.043 36 S CA 0.215 58.391 58.200 -0.041 0.000 1.066 36 S CB 0.221 63.431 63.200 0.017 0.000 1.045 36 S HN 0.111 nan 8.310 nan 0.000 0.586 37 N N 1.098 119.635 118.700 -0.271 0.000 2.754 37 N HA -0.225 4.490 4.740 -0.042 0.000 0.248 37 N C -0.475 174.922 175.510 -0.189 0.000 1.093 37 N CA 0.847 53.677 53.050 -0.367 0.000 0.699 37 N CB -2.443 35.947 38.487 -0.161 0.000 1.016 37 N HN 0.533 nan 8.380 nan 0.000 0.552 38 F N -3.390 116.521 119.950 -0.065 0.000 3.034 38 F HA -0.261 4.234 4.527 -0.053 0.000 0.286 38 F C 0.796 176.653 175.800 0.094 0.000 0.804 38 F CA 0.671 58.674 58.000 0.006 0.000 1.161 38 F CB -2.003 37.025 39.000 0.046 0.000 1.317 38 F HN 0.427 nan 8.300 nan 0.000 0.453 39 N N 0.925 119.744 118.700 0.199 0.000 2.439 39 N HA 0.205 4.919 4.740 -0.042 0.000 0.249 39 N C 1.282 176.887 175.510 0.159 0.000 1.003 39 N CA 0.789 53.938 53.050 0.165 0.000 0.942 39 N CB 1.234 39.778 38.487 0.095 0.000 1.115 39 N HN 0.271 nan 8.380 nan 0.000 0.505 40 T N 0.555 115.227 114.554 0.197 0.000 3.007 40 T HA -0.068 4.256 4.350 -0.042 0.000 0.270 40 T C 0.943 175.721 174.700 0.130 0.000 1.107 40 T CA 1.016 63.222 62.100 0.177 0.000 1.118 40 T CB 0.137 69.137 68.868 0.219 0.000 0.889 40 T HN 0.380 nan 8.240 nan 0.000 0.506 41 Q N 0.619 120.484 119.800 0.108 0.000 2.282 41 Q HA 0.502 4.816 4.340 -0.042 0.000 0.206 41 Q C 0.874 176.924 176.000 0.082 0.000 0.878 41 Q CA 0.090 55.949 55.803 0.093 0.000 0.944 41 Q CB 0.292 29.073 28.738 0.071 0.000 1.100 41 Q HN 0.718 nan 8.270 nan 0.000 0.509 42 A N 1.935 124.800 122.820 0.074 0.000 2.498 42 A HA 0.376 4.671 4.320 -0.042 0.000 0.239 42 A C 0.471 178.067 177.584 0.021 0.000 1.068 42 A CA 0.373 52.436 52.037 0.044 0.000 0.766 42 A CB 0.106 19.130 19.000 0.040 0.000 1.003 42 A HN 0.237 nan 8.150 nan 0.000 0.497 43 T N -0.343 114.192 114.554 -0.032 0.000 2.903 43 T HA 0.635 4.959 4.350 -0.042 0.000 0.299 43 T C -0.917 173.710 174.700 -0.122 0.000 1.093 43 T CA -0.878 61.136 62.100 -0.143 0.000 1.002 43 T CB 1.589 70.333 68.868 -0.206 0.000 1.127 43 T HN 0.755 nan 8.240 nan 0.000 0.488 44 N N 0.520 119.121 118.700 -0.165 0.000 2.397 44 N HA 0.416 5.131 4.740 -0.042 0.000 0.291 44 N C -1.004 174.436 175.510 -0.115 0.000 1.065 44 N CA -0.716 52.276 53.050 -0.097 0.000 0.884 44 N CB 1.447 39.906 38.487 -0.046 0.000 1.551 44 N HN 0.476 nan 8.380 nan 0.000 0.487 45 R N 2.139 122.591 120.500 -0.081 0.000 2.410 45 R HA 0.392 4.707 4.340 -0.042 0.000 0.288 45 R C -0.540 175.735 176.300 -0.041 0.000 1.051 45 R CA -0.334 55.726 56.100 -0.067 0.000 1.021 45 R CB -0.043 30.229 30.300 -0.048 0.000 1.032 45 R HN 0.707 nan 8.270 nan 0.000 0.481 46 N N -1.212 117.467 118.700 -0.036 0.000 2.402 46 N HA 0.168 4.883 4.740 -0.042 0.000 0.294 46 N C 0.927 176.424 175.510 -0.022 0.000 1.203 46 N CA -0.477 52.561 53.050 -0.021 0.000 0.838 46 N CB 1.561 40.038 38.487 -0.015 0.000 1.306 46 N HN 0.508 nan 8.380 nan 0.000 0.510 47 T N -2.907 111.638 114.554 -0.016 0.000 2.929 47 T HA -0.179 4.145 4.350 -0.042 0.000 0.271 47 T C 0.932 175.616 174.700 -0.026 0.000 1.085 47 T CA 1.213 63.302 62.100 -0.018 0.000 1.125 47 T CB -0.344 68.518 68.868 -0.011 0.000 0.874 47 T HN 0.674 nan 8.240 nan 0.000 0.494 48 D N 0.847 121.225 120.400 -0.035 0.000 2.328 48 D HA 0.226 4.840 4.640 -0.042 0.000 0.226 48 D C 1.627 177.891 176.300 -0.062 0.000 1.066 48 D CA 0.504 54.472 54.000 -0.054 0.000 0.861 48 D CB -0.717 40.038 40.800 -0.074 0.000 0.912 48 D HN 0.607 nan 8.370 nan 0.000 0.521 49 G N 0.208 108.980 108.800 -0.046 0.000 2.199 49 G HA2 -0.295 3.640 3.960 -0.042 0.000 0.254 49 G HA3 -0.295 3.640 3.960 -0.042 0.000 0.254 49 G C 0.446 175.323 174.900 -0.038 0.000 0.982 49 G CA 0.468 45.543 45.100 -0.040 0.000 0.632 49 G HN 0.823 nan 8.290 nan 0.000 0.529 50 S N -0.530 115.141 115.700 -0.048 0.000 2.645 50 S HA 0.779 5.223 4.470 -0.042 0.000 0.266 50 S C -0.060 174.526 174.600 -0.024 0.000 1.258 50 S CA 0.615 58.796 58.200 -0.031 0.000 0.990 50 S CB 2.185 65.350 63.200 -0.059 0.000 0.967 50 S HN 0.693 nan 8.310 nan 0.000 0.556 51 T N 1.424 115.975 114.554 -0.006 0.000 2.912 51 T HA 0.435 4.759 4.350 -0.042 0.000 0.299 51 T C -1.620 172.967 174.700 -0.189 0.000 1.052 51 T CA -0.734 61.264 62.100 -0.170 0.000 0.996 51 T CB 1.382 70.033 68.868 -0.363 0.000 1.070 51 T HN 0.642 nan 8.240 nan 0.000 0.465 52 D N 1.830 122.098 120.400 -0.220 0.000 2.198 52 D HA 0.353 4.967 4.640 -0.042 0.000 0.245 52 D C -0.872 175.301 176.300 -0.212 0.000 1.079 52 D CA 0.026 53.991 54.000 -0.059 0.000 0.854 52 D CB 1.207 42.020 40.800 0.021 0.000 1.148 52 D HN 0.440 nan 8.370 nan 0.000 0.456 53 Y N 0.268 120.630 120.300 0.103 0.000 2.376 53 Y HA 0.474 4.999 4.550 -0.043 0.000 0.340 53 Y C 1.172 177.127 175.900 0.091 0.000 0.965 53 Y CA -0.351 57.801 58.100 0.087 0.000 1.078 53 Y CB 2.105 40.613 38.460 0.080 0.000 1.193 53 Y HN 0.657 nan 8.280 nan 0.000 0.452 54 G N 1.886 110.821 108.800 0.224 0.000 2.698 54 G HA2 -0.330 3.605 3.960 -0.042 0.000 0.233 54 G HA3 -0.330 3.605 3.960 -0.042 0.000 0.233 54 G C 0.550 175.524 174.900 0.122 0.000 1.352 54 G CA 0.011 45.208 45.100 0.162 0.000 0.879 54 G HN 0.797 nan 8.290 nan 0.000 0.567 55 I N -0.213 120.416 120.570 0.099 0.000 2.315 55 I HA -0.049 4.096 4.170 -0.042 0.000 0.251 55 I C 2.027 178.166 176.117 0.037 0.000 1.125 55 I CA 2.085 63.424 61.300 0.066 0.000 1.392 55 I CB -0.137 37.873 38.000 0.016 0.000 1.065 55 I HN 0.409 nan 8.210 nan 0.000 0.424 56 L N 0.420 121.686 121.223 0.072 0.000 3.014 56 L HA 0.231 4.546 4.340 -0.042 0.000 0.263 56 L C 0.066 177.116 176.870 0.300 0.000 1.207 56 L CA -0.206 54.696 54.840 0.102 0.000 1.017 56 L CB 0.018 42.112 42.059 0.059 0.000 1.360 56 L HN 0.140 nan 8.230 nan 0.000 0.560 57 Q N 1.258 121.189 119.800 0.219 0.000 2.417 57 Q HA -0.193 4.122 4.340 -0.042 0.000 0.350 57 Q C -0.092 176.072 176.000 0.274 0.000 1.364 57 Q CA 1.032 56.967 55.803 0.220 0.000 1.024 57 Q CB -1.562 27.287 28.738 0.185 0.000 1.235 57 Q HN 0.525 nan 8.270 nan 0.000 0.388 58 I N 1.116 121.863 120.570 0.295 0.000 2.471 58 I HA 0.041 4.185 4.170 -0.042 0.000 0.286 58 I C 1.296 177.635 176.117 0.370 0.000 1.079 58 I CA -0.014 61.463 61.300 0.294 0.000 1.398 58 I CB 0.488 38.636 38.000 0.246 0.000 1.403 58 I HN 0.163 nan 8.210 nan 0.000 0.530 59 N N 4.031 122.989 118.700 0.429 0.000 2.520 59 N HA 0.003 4.718 4.740 -0.042 0.000 0.273 59 N C 0.965 176.677 175.510 0.337 0.000 1.155 59 N CA -0.026 53.244 53.050 0.368 0.000 0.967 59 N CB 1.310 39.993 38.487 0.327 0.000 1.092 59 N HN 0.701 nan 8.380 nan 0.000 0.457 60 S N 3.245 119.095 115.700 0.250 0.000 2.561 60 S HA -0.026 4.418 4.470 -0.042 0.000 0.225 60 S C 1.603 176.185 174.600 -0.030 0.000 0.977 60 S CA 0.211 58.508 58.200 0.162 0.000 0.926 60 S CB 0.052 63.400 63.200 0.246 0.000 0.769 60 S HN 0.670 nan 8.310 nan 0.000 0.533 61 R N -0.650 119.756 120.500 -0.157 0.000 2.200 61 R HA 0.091 4.406 4.340 -0.042 0.000 0.208 61 R C 0.922 176.819 176.300 -0.672 0.000 1.033 61 R CA 1.017 56.840 56.100 -0.463 0.000 1.000 61 R CB 0.013 29.913 30.300 -0.666 0.000 0.906 61 R HN 0.637 nan 8.270 nan 0.000 0.462 62 W N -2.250 118.832 121.300 -0.363 0.000 3.471 62 W HA 0.182 4.816 4.660 -0.043 0.000 0.230 62 W C 1.239 177.262 176.519 -0.826 0.000 1.105 62 W CA -0.739 56.141 57.345 -0.774 0.000 1.631 62 W CB -0.194 28.445 29.460 -1.369 0.000 0.848 62 W HN -0.022 nan 8.180 nan 0.000 0.766 63 W N 0.243 121.679 121.300 0.228 0.000 2.683 63 W HA 0.224 4.859 4.660 -0.041 0.000 0.267 63 W C 0.927 177.488 176.519 0.070 0.000 1.243 63 W CA 0.168 57.590 57.345 0.128 0.000 1.380 63 W CB -0.352 29.172 29.460 0.107 0.000 1.063 63 W HN -0.295 nan 8.180 nan 0.000 0.599 64 c N -0.969 117.762 118.600 0.218 0.000 3.154 64 c HA 0.573 5.118 4.570 -0.042 0.000 0.312 64 c C -0.480 173.622 174.090 0.020 0.000 1.349 64 c CA -1.277 55.109 56.329 0.095 0.000 1.518 64 c CB 1.101 43.638 42.510 0.045 0.000 1.934 64 c HN 0.273 nan 8.230 nan 0.000 0.462 65 N N 0.783 119.468 118.700 -0.025 0.000 2.408 65 N HA 0.367 5.082 4.740 -0.042 0.000 0.280 65 N C -0.605 174.862 175.510 -0.072 0.000 1.002 65 N CA -0.107 52.921 53.050 -0.037 0.000 0.907 65 N CB 1.339 39.810 38.487 -0.028 0.000 1.161 65 N HN 0.921 nan 8.380 nan 0.000 0.488 66 D N 2.476 122.850 120.400 -0.043 0.000 2.500 66 D HA 0.159 4.774 4.640 -0.042 0.000 0.217 66 D C 1.152 177.451 176.300 -0.002 0.000 1.159 66 D CA 0.249 54.228 54.000 -0.035 0.000 0.828 66 D CB -0.090 40.733 40.800 0.039 0.000 1.039 66 D HN 0.791 nan 8.370 nan 0.000 0.512 67 G N 2.087 110.881 108.800 -0.010 0.000 2.196 67 G HA2 -0.412 3.523 3.960 -0.042 0.000 0.268 67 G HA3 -0.412 3.523 3.960 -0.042 0.000 0.268 67 G C 0.962 175.859 174.900 -0.004 0.000 0.975 67 G CA 0.719 45.813 45.100 -0.010 0.000 0.648 67 G HN 0.633 nan 8.290 nan 0.000 0.538 68 R N -0.773 119.732 120.500 0.008 0.000 2.596 68 R HA 0.402 4.717 4.340 -0.042 0.000 0.369 68 R C -0.319 175.979 176.300 -0.004 0.000 1.042 68 R CA 0.183 56.287 56.100 0.007 0.000 1.120 68 R CB 0.167 30.481 30.300 0.024 0.000 1.353 68 R HN 0.186 nan 8.270 nan 0.000 0.564 69 T N 3.151 117.695 114.554 -0.018 0.000 2.788 69 T HA 0.357 4.681 4.350 -0.042 0.000 0.296 69 T C -2.596 172.057 174.700 -0.078 0.000 1.009 69 T CA -1.677 60.395 62.100 -0.046 0.000 0.949 69 T CB 1.927 70.765 68.868 -0.050 0.000 0.946 69 T HN -0.023 nan 8.240 nan 0.000 0.453 70 P HA 0.289 nan 4.420 nan 0.000 0.267 70 P C 0.838 178.058 177.300 -0.133 0.000 1.205 70 P CA 0.456 63.503 63.100 -0.089 0.000 0.765 70 P CB 0.350 32.006 31.700 -0.074 0.000 0.828 71 G N 1.911 110.635 108.800 -0.126 0.000 2.333 71 G HA2 -0.201 3.734 3.960 -0.042 0.000 0.296 71 G HA3 -0.201 3.734 3.960 -0.042 0.000 0.296 71 G C 0.227 174.980 174.900 -0.244 0.000 1.059 71 G CA -0.091 44.911 45.100 -0.163 0.000 1.050 71 G HN 0.505 nan 8.290 nan 0.000 0.508 72 S N -1.079 114.502 115.700 -0.198 0.000 2.713 72 S HA 0.758 5.202 4.470 -0.042 0.000 0.277 72 S C 1.254 175.754 174.600 -0.166 0.000 1.168 72 S CA -0.712 57.351 58.200 -0.228 0.000 0.994 72 S CB 1.758 64.868 63.200 -0.151 0.000 1.054 72 S HN 0.391 nan 8.310 nan 0.000 0.555 73 R N 0.459 120.876 120.500 -0.139 0.000 2.428 73 R HA 0.286 4.601 4.340 -0.042 0.000 0.193 73 R C -0.242 176.041 176.300 -0.028 0.000 0.852 73 R CA 0.152 56.217 56.100 -0.057 0.000 1.055 73 R CB -0.691 29.613 30.300 0.007 0.000 1.343 73 R HN 0.915 nan 8.270 nan 0.000 0.655 74 N N 1.427 120.111 118.700 -0.027 0.000 2.708 74 N HA -0.161 4.554 4.740 -0.042 0.000 0.255 74 N C 0.292 175.841 175.510 0.065 0.000 1.046 74 N CA -0.141 52.925 53.050 0.027 0.000 0.715 74 N CB -0.698 37.798 38.487 0.014 0.000 0.895 74 N HN 0.147 nan 8.380 nan 0.000 0.545 75 L N -0.897 120.375 121.223 0.082 0.000 2.376 75 L HA -0.090 4.225 4.340 -0.042 0.000 0.219 75 L C 1.994 179.014 176.870 0.250 0.000 1.133 75 L CA 0.766 55.696 54.840 0.149 0.000 0.816 75 L CB -0.042 42.075 42.059 0.097 0.000 0.933 75 L HN 0.556 nan 8.230 nan 0.000 0.449 76 c N -0.434 118.338 118.600 0.287 0.000 2.697 76 c HA 0.138 4.683 4.570 -0.042 0.000 0.267 76 c C 1.338 175.497 174.090 0.115 0.000 1.278 76 c CA -0.459 55.996 56.329 0.211 0.000 1.708 76 c CB -1.567 41.075 42.510 0.220 0.000 1.860 76 c HN 0.725 nan 8.230 nan 0.000 0.589 77 N N 1.133 119.891 118.700 0.097 0.000 2.705 77 N HA -0.203 4.511 4.740 -0.042 0.000 0.255 77 N C -0.582 174.950 175.510 0.035 0.000 1.008 77 N CA 1.096 54.179 53.050 0.054 0.000 0.742 77 N CB -1.235 37.279 38.487 0.045 0.000 0.906 77 N HN 0.761 nan 8.380 nan 0.000 0.541 78 I N -3.748 116.842 120.570 0.033 0.000 2.827 78 I HA 0.684 4.829 4.170 -0.042 0.000 0.298 78 I C -2.732 173.375 176.117 -0.017 0.000 1.235 78 I CA -2.255 59.050 61.300 0.007 0.000 1.021 78 I CB 2.717 40.722 38.000 0.009 0.000 1.259 78 I HN -0.200 nan 8.210 nan 0.000 0.427 79 P HA 0.168 nan 4.420 nan 0.000 0.276 79 P C 0.523 177.740 177.300 -0.138 0.000 1.230 79 P CA -0.179 62.875 63.100 -0.078 0.000 0.776 79 P CB 1.476 33.139 31.700 -0.063 0.000 0.888 80 c N 1.826 120.274 118.600 -0.254 0.000 2.410 80 c HA -0.134 4.411 4.570 -0.042 0.000 0.281 80 c C 2.963 176.791 174.090 -0.437 0.000 1.318 80 c CA 1.740 57.767 56.329 -0.505 0.000 1.776 80 c CB -1.942 39.874 42.510 -1.157 0.000 1.942 80 c HN 0.717 nan 8.230 nan 0.000 0.508 81 S N 2.007 117.546 115.700 -0.268 0.000 2.400 81 S HA -0.138 4.306 4.470 -0.042 0.000 0.232 81 S C 1.930 176.489 174.600 -0.068 0.000 1.025 81 S CA 1.391 59.514 58.200 -0.128 0.000 0.993 81 S CB -0.527 62.631 63.200 -0.070 0.000 0.808 81 S HN 0.658 nan 8.310 nan 0.000 0.478 82 A N 1.475 124.253 122.820 -0.071 0.000 2.067 82 A HA 0.258 4.553 4.320 -0.042 0.000 0.219 82 A C 2.074 179.645 177.584 -0.022 0.000 1.158 82 A CA 0.928 52.942 52.037 -0.038 0.000 0.661 82 A CB -0.688 18.290 19.000 -0.037 0.000 0.801 82 A HN 0.593 nan 8.150 nan 0.000 0.452 83 L N -0.892 120.316 121.223 -0.026 0.000 2.591 83 L HA 0.155 4.469 4.340 -0.042 0.000 0.228 83 L C 0.810 177.725 176.870 0.074 0.000 1.133 83 L CA 0.129 54.984 54.840 0.026 0.000 0.880 83 L CB -0.057 42.036 42.059 0.056 0.000 1.033 83 L HN 0.308 nan 8.230 nan 0.000 0.450 84 L N -1.168 120.093 121.223 0.064 0.000 3.017 84 L HA 0.205 4.520 4.340 -0.042 0.000 0.255 84 L C 0.883 177.795 176.870 0.070 0.000 1.247 84 L CA -0.118 54.779 54.840 0.095 0.000 1.038 84 L CB 0.496 42.625 42.059 0.116 0.000 1.380 84 L HN 0.042 nan 8.230 nan 0.000 0.548 85 S N -0.495 115.237 115.700 0.054 0.000 2.617 85 S HA 0.118 4.562 4.470 -0.042 0.000 0.269 85 S C 1.472 176.119 174.600 0.079 0.000 1.292 85 S CA 0.020 58.249 58.200 0.049 0.000 1.010 85 S CB 1.347 64.563 63.200 0.027 0.000 0.944 85 S HN 0.411 nan 8.310 nan 0.000 0.536 86 S N 1.602 117.343 115.700 0.070 0.000 2.453 86 S HA -0.016 4.428 4.470 -0.042 0.000 0.231 86 S C 0.488 175.184 174.600 0.159 0.000 1.005 86 S CA 0.339 58.590 58.200 0.085 0.000 0.949 86 S CB -0.287 62.922 63.200 0.015 0.000 0.774 86 S HN 0.799 nan 8.310 nan 0.000 0.510 87 D N 1.663 122.132 120.400 0.115 0.000 2.225 87 D HA 0.187 4.802 4.640 -0.042 0.000 0.248 87 D C 1.062 177.398 176.300 0.059 0.000 1.096 87 D CA -0.532 53.541 54.000 0.121 0.000 0.863 87 D CB 1.269 42.109 40.800 0.067 0.000 1.156 87 D HN 0.418 nan 8.370 nan 0.000 0.450 88 I N 0.975 121.554 120.570 0.016 0.000 3.684 88 I HA -0.013 4.132 4.170 -0.042 0.000 0.304 88 I C 1.287 177.227 176.117 -0.295 0.000 1.278 88 I CA -0.257 60.967 61.300 -0.127 0.000 1.272 88 I CB -0.145 37.731 38.000 -0.207 0.000 1.029 88 I HN 0.137 nan 8.210 nan 0.000 0.458 89 T N 2.135 116.463 114.554 -0.377 0.000 2.597 89 T HA -0.285 4.040 4.350 -0.042 0.000 0.267 89 T C 2.173 176.695 174.700 -0.297 0.000 1.053 89 T CA 2.394 64.189 62.100 -0.509 0.000 1.165 89 T CB -0.391 68.297 68.868 -0.300 0.000 0.863 89 T HN 0.653 nan 8.240 nan 0.000 0.427 90 A N 1.198 123.917 122.820 -0.168 0.000 1.883 90 A HA -0.135 4.159 4.320 -0.042 0.000 0.217 90 A C 2.645 180.166 177.584 -0.105 0.000 1.186 90 A CA 2.215 54.186 52.037 -0.109 0.000 0.624 90 A CB -0.977 17.986 19.000 -0.061 0.000 0.822 90 A HN 0.459 nan 8.150 nan 0.000 0.444 91 S N -0.628 115.010 115.700 -0.103 0.000 2.382 91 S HA -0.114 4.331 4.470 -0.042 0.000 0.228 91 S C 1.884 176.400 174.600 -0.140 0.000 1.027 91 S CA 1.352 59.507 58.200 -0.076 0.000 0.991 91 S CB -0.411 62.758 63.200 -0.051 0.000 0.823 91 S HN 0.349 nan 8.310 nan 0.000 0.469 92 V N 2.923 122.693 119.914 -0.240 0.000 2.307 92 V HA -0.161 3.934 4.120 -0.042 0.000 0.245 92 V C 2.188 178.096 176.094 -0.310 0.000 1.045 92 V CA 1.493 63.593 62.300 -0.333 0.000 1.024 92 V CB -0.728 30.852 31.823 -0.406 0.000 0.651 92 V HN 0.434 nan 8.190 nan 0.000 0.449 93 N N -0.534 118.021 118.700 -0.242 0.000 2.104 93 N HA -0.199 4.516 4.740 -0.042 0.000 0.190 93 N C 1.874 177.299 175.510 -0.141 0.000 1.024 93 N CA 1.850 54.788 53.050 -0.187 0.000 0.853 93 N CB -0.715 37.696 38.487 -0.127 0.000 1.008 93 N HN 0.574 nan 8.380 nan 0.000 0.424 94 c N 0.882 119.420 118.600 -0.103 0.000 2.466 94 c HA 0.197 4.742 4.570 -0.042 0.000 0.278 94 c C 2.793 176.818 174.090 -0.108 0.000 1.288 94 c CA 0.848 57.137 56.329 -0.067 0.000 1.722 94 c CB -1.183 41.320 42.510 -0.013 0.000 2.017 94 c HN 0.458 nan 8.230 nan 0.000 0.488 95 A N 0.466 123.247 122.820 -0.065 0.000 1.940 95 A HA -0.205 4.089 4.320 -0.042 0.000 0.219 95 A C 2.206 179.804 177.584 0.023 0.000 1.176 95 A CA 1.913 54.011 52.037 0.101 0.000 0.631 95 A CB -0.599 18.420 19.000 0.032 0.000 0.814 95 A HN 0.764 nan 8.150 nan 0.000 0.446 96 K N -0.268 119.995 120.400 -0.228 0.000 2.097 96 K HA -0.130 4.165 4.320 -0.042 0.000 0.206 96 K C 2.025 178.635 176.600 0.017 0.000 1.049 96 K CA 1.611 57.716 56.287 -0.303 0.000 0.933 96 K CB -0.141 31.976 32.500 -0.640 0.000 0.717 96 K HN 0.466 nan 8.250 nan 0.000 0.442 97 K N 0.591 120.967 120.400 -0.040 0.000 2.103 97 K HA -0.040 4.255 4.320 -0.042 0.000 0.204 97 K C 2.077 178.628 176.600 -0.083 0.000 1.052 97 K CA 1.023 57.309 56.287 -0.002 0.000 0.945 97 K CB -0.053 32.455 32.500 0.013 0.000 0.722 97 K HN 0.090 nan 8.250 nan 0.000 0.443 98 I N 0.479 120.867 120.570 -0.304 0.000 2.179 98 I HA -0.233 3.911 4.170 -0.042 0.000 0.242 98 I C 2.308 178.275 176.117 -0.251 0.000 1.088 98 I CA 0.924 61.843 61.300 -0.636 0.000 1.357 98 I CB -0.168 37.199 38.000 -1.056 0.000 1.051 98 I HN -0.019 nan 8.210 nan 0.000 0.409 99 V N -0.397 119.537 119.914 0.033 0.000 3.041 99 V HA -0.153 3.942 4.120 -0.042 0.000 0.260 99 V C 2.289 178.489 176.094 0.177 0.000 1.105 99 V CA 1.805 64.207 62.300 0.170 0.000 1.125 99 V CB 0.067 32.163 31.823 0.455 0.000 0.730 99 V HN 0.353 nan 8.190 nan 0.000 0.479 100 S N 0.866 116.669 115.700 0.173 0.000 2.395 100 S HA -0.104 4.341 4.470 -0.042 0.000 0.225 100 S C 1.399 176.049 174.600 0.083 0.000 1.027 100 S CA 1.355 59.642 58.200 0.144 0.000 0.965 100 S CB -0.131 63.172 63.200 0.171 0.000 0.812 100 S HN 0.999 nan 8.310 nan 0.000 0.482 101 D N 0.236 120.677 120.400 0.069 0.000 2.398 101 D HA 0.281 4.895 4.640 -0.042 0.000 0.210 101 D C 0.844 177.169 176.300 0.041 0.000 1.094 101 D CA 0.011 54.047 54.000 0.060 0.000 0.839 101 D CB -0.017 40.832 40.800 0.083 0.000 0.963 101 D HN 0.285 nan 8.370 nan 0.000 0.506 102 G N -0.082 108.732 108.800 0.024 0.000 2.890 102 G HA2 0.158 4.093 3.960 -0.042 0.000 0.189 102 G HA3 0.158 4.093 3.960 -0.042 0.000 0.189 102 G C -0.609 174.291 174.900 -0.000 0.000 1.342 102 G CA -1.108 43.988 45.100 -0.006 0.000 1.026 102 G HN 0.222 nan 8.290 nan 0.000 0.579 103 N N 0.366 119.055 118.700 -0.018 0.000 3.250 103 N HA 0.366 5.081 4.740 -0.042 0.000 0.307 103 N C 1.068 176.596 175.510 0.030 0.000 1.355 103 N CA 0.427 53.485 53.050 0.014 0.000 1.192 103 N CB -0.547 37.947 38.487 0.012 0.000 1.478 103 N HN 0.936 nan 8.380 nan 0.000 0.543 104 G N 1.608 110.445 108.800 0.061 0.000 2.574 104 G HA2 -0.347 3.587 3.960 -0.042 0.000 0.282 104 G HA3 -0.347 3.587 3.960 -0.042 0.000 0.282 104 G C 0.613 175.397 174.900 -0.193 0.000 1.257 104 G CA 0.161 45.325 45.100 0.106 0.000 0.956 104 G HN 0.450 nan 8.290 nan 0.000 0.560 105 M N 1.483 120.663 119.600 -0.700 0.000 2.618 105 M HA 0.068 4.523 4.480 -0.042 0.000 0.240 105 M C 1.911 177.966 176.300 -0.408 0.000 1.123 105 M CA 0.234 54.960 55.300 -0.957 0.000 1.060 105 M CB -0.272 30.831 32.600 -2.495 0.000 1.535 105 M HN 0.463 nan 8.290 nan 0.000 0.507 106 N N 1.118 119.764 118.700 -0.089 0.000 2.519 106 N HA -0.079 4.636 4.740 -0.042 0.000 0.186 106 N C 1.601 177.148 175.510 0.061 0.000 1.062 106 N CA 0.953 54.121 53.050 0.196 0.000 0.910 106 N CB 0.028 38.622 38.487 0.179 0.000 0.958 106 N HN 0.367 nan 8.380 nan 0.000 0.445 107 A N 0.181 122.919 122.820 -0.136 0.000 2.019 107 A HA -0.111 4.184 4.320 -0.042 0.000 0.219 107 A C 0.689 178.036 177.584 -0.395 0.000 1.164 107 A CA 0.581 52.400 52.037 -0.362 0.000 0.644 107 A CB -0.204 18.338 19.000 -0.762 0.000 0.805 107 A HN 0.291 nan 8.150 nan 0.000 0.449 108 W N 0.390 121.673 121.300 -0.029 0.000 2.317 108 W HA 0.387 5.024 4.660 -0.038 0.000 0.327 108 W C 0.623 177.218 176.519 0.127 0.000 1.036 108 W CA -0.910 56.455 57.345 0.034 0.000 1.419 108 W CB 0.904 30.350 29.460 -0.023 0.000 1.253 108 W HN -0.006 nan 8.180 nan 0.000 0.392 109 V N 3.622 123.672 119.914 0.226 0.000 2.380 109 V HA -0.350 3.745 4.120 -0.042 0.000 0.251 109 V C 2.315 178.508 176.094 0.166 0.000 1.063 109 V CA 2.694 65.096 62.300 0.169 0.000 1.055 109 V CB -0.977 30.910 31.823 0.107 0.000 0.657 109 V HN 0.665 nan 8.190 nan 0.000 0.455 110 A N -1.122 121.817 122.820 0.199 0.000 1.972 110 A HA -0.267 4.028 4.320 -0.042 0.000 0.219 110 A C 1.939 179.601 177.584 0.130 0.000 1.169 110 A CA 1.800 53.924 52.037 0.146 0.000 0.635 110 A CB -0.808 18.304 19.000 0.186 0.000 0.810 110 A HN 0.773 nan 8.150 nan 0.000 0.446 111 W N 0.623 121.951 121.300 0.046 0.000 2.381 111 W HA -0.130 4.505 4.660 -0.043 0.000 0.301 111 W C 2.297 178.796 176.519 -0.033 0.000 1.205 111 W CA 1.721 59.053 57.345 -0.023 0.000 1.285 111 W CB -0.088 29.333 29.460 -0.066 0.000 1.133 111 W HN 0.218 nan 8.180 nan 0.000 0.521 112 R N 1.087 121.638 120.500 0.085 0.000 2.073 112 R HA -0.180 4.135 4.340 -0.042 0.000 0.234 112 R C 1.640 177.787 176.300 -0.254 0.000 1.134 112 R CA 2.336 58.344 56.100 -0.153 0.000 0.952 112 R CB -1.350 29.014 30.300 0.106 0.000 0.850 112 R HN 0.451 nan 8.270 nan 0.000 0.433 113 N N -0.476 118.133 118.700 -0.152 0.000 2.106 113 N HA -0.100 4.615 4.740 -0.042 0.000 0.188 113 N C 1.551 176.892 175.510 -0.281 0.000 1.029 113 N CA 0.937 53.882 53.050 -0.175 0.000 0.848 113 N CB 0.042 38.460 38.487 -0.115 0.000 1.007 113 N HN 0.095 nan 8.380 nan 0.000 0.423 114 R N -0.548 119.724 120.500 -0.379 0.000 2.373 114 R HA 0.266 4.581 4.340 -0.042 0.000 0.221 114 R C 1.179 177.211 176.300 -0.447 0.000 0.893 114 R CA 0.249 56.018 56.100 -0.552 0.000 1.049 114 R CB -0.117 29.481 30.300 -1.171 0.000 1.119 114 R HN 0.334 nan 8.270 nan 0.000 0.535 115 c N 0.375 118.688 118.600 -0.478 0.000 2.478 115 c HA 0.240 4.784 4.570 -0.042 0.000 0.397 115 c C 1.225 174.944 174.090 -0.618 0.000 1.360 115 c CA -0.575 55.482 56.329 -0.453 0.000 2.191 115 c CB 0.193 42.431 42.510 -0.454 0.000 2.654 115 c HN 0.255 nan 8.230 nan 0.000 0.548 116 K N 1.280 120.990 120.400 -1.150 0.000 2.504 116 K HA 0.265 4.560 4.320 -0.042 0.000 0.278 116 K C 1.188 177.556 176.600 -0.386 0.000 1.025 116 K CA 1.269 56.977 56.287 -0.965 0.000 1.093 116 K CB -0.225 31.596 32.500 -1.132 0.000 0.873 116 K HN 0.671 nan 8.250 nan 0.000 0.483 117 G N 2.458 111.149 108.800 -0.182 0.000 2.184 117 G HA2 -0.323 3.612 3.960 -0.042 0.000 0.264 117 G HA3 -0.323 3.612 3.960 -0.042 0.000 0.264 117 G C 0.250 175.116 174.900 -0.055 0.000 0.975 117 G CA 0.804 45.853 45.100 -0.084 0.000 0.642 117 G HN 0.858 nan 8.290 nan 0.000 0.536 118 T N -2.404 112.114 114.554 -0.059 0.000 2.884 118 T HA 0.537 4.861 4.350 -0.042 0.000 0.277 118 T C 0.086 174.818 174.700 0.053 0.000 0.976 118 T CA 0.326 62.422 62.100 -0.006 0.000 0.956 118 T CB 1.797 70.665 68.868 0.000 0.000 1.113 118 T HN 0.101 nan 8.240 nan 0.000 0.554 119 D N 0.848 121.286 120.400 0.065 0.000 2.608 119 D HA 0.145 4.759 4.640 -0.042 0.000 0.224 119 D C 1.577 177.966 176.300 0.148 0.000 1.123 119 D CA -0.277 53.769 54.000 0.077 0.000 1.030 119 D CB -0.566 40.252 40.800 0.031 0.000 1.093 119 D HN 0.518 nan 8.370 nan 0.000 0.497 120 V N 0.708 120.755 119.914 0.223 0.000 2.867 120 V HA -0.199 3.895 4.120 -0.042 0.000 0.260 120 V C 1.950 178.263 176.094 0.364 0.000 1.099 120 V CA 1.258 63.799 62.300 0.401 0.000 1.122 120 V CB -0.809 31.213 31.823 0.332 0.000 0.708 120 V HN 0.422 nan 8.190 nan 0.000 0.490 121 Q N 0.440 120.362 119.800 0.203 0.000 2.291 121 Q HA -0.042 4.273 4.340 -0.042 0.000 0.205 121 Q C 2.252 178.313 176.000 0.100 0.000 0.970 121 Q CA 1.271 57.166 55.803 0.153 0.000 0.876 121 Q CB -0.301 28.496 28.738 0.098 0.000 0.935 121 Q HN 0.792 nan 8.270 nan 0.000 0.455 122 A N -0.319 122.514 122.820 0.022 0.000 2.024 122 A HA -0.182 4.112 4.320 -0.042 0.000 0.220 122 A C 1.214 178.670 177.584 -0.213 0.000 1.164 122 A CA 1.010 52.957 52.037 -0.149 0.000 0.643 122 A CB -0.889 17.936 19.000 -0.292 0.000 0.806 122 A HN 0.623 nan 8.150 nan 0.000 0.451 123 W N -0.001 121.357 121.300 0.097 0.000 2.699 123 W HA 0.100 4.775 4.660 0.025 0.000 0.249 123 W C 1.708 178.273 176.519 0.078 0.000 1.280 123 W CA 0.826 58.236 57.345 0.109 0.000 1.345 123 W CB -0.135 29.415 29.460 0.150 0.000 1.128 123 W HN 0.514 nan 8.180 nan 0.000 0.642 124 I N -2.766 117.932 120.570 0.213 0.000 4.154 124 I HA 0.338 4.483 4.170 -0.042 0.000 0.334 124 I C 0.775 176.937 176.117 0.074 0.000 1.371 124 I CA -0.458 60.926 61.300 0.140 0.000 1.110 124 I CB -0.242 37.840 38.000 0.136 0.000 1.085 124 I HN -0.353 nan 8.210 nan 0.000 0.398 125 R N 2.157 122.684 120.500 0.045 0.000 2.543 125 R HA 0.383 4.697 4.340 -0.042 0.000 0.277 125 R C 1.132 177.436 176.300 0.007 0.000 1.074 125 R CA 0.870 56.980 56.100 0.016 0.000 1.076 125 R CB 0.619 30.914 30.300 -0.008 0.000 0.993 125 R HN 0.496 nan 8.270 nan 0.000 0.459 126 G N 1.134 109.938 108.800 0.007 0.000 2.176 126 G HA2 -0.287 3.648 3.960 -0.042 0.000 0.253 126 G HA3 -0.287 3.648 3.960 -0.042 0.000 0.253 126 G C 0.121 175.028 174.900 0.011 0.000 0.979 126 G CA -0.050 45.053 45.100 0.004 0.000 0.641 126 G HN 0.617 nan 8.290 nan 0.000 0.530 127 c N 0.058 118.670 118.600 0.020 0.000 2.351 127 c HA 0.744 5.289 4.570 -0.042 0.000 0.359 127 c C 1.073 175.173 174.090 0.016 0.000 1.193 127 c CA -0.683 55.659 56.329 0.021 0.000 2.270 127 c CB 1.357 43.886 42.510 0.031 0.000 2.369 127 c HN 0.526 nan 8.230 nan 0.000 0.553 128 R N 1.821 122.328 120.500 0.012 0.000 2.471 128 R HA 0.512 4.826 4.340 -0.042 0.000 0.292 128 R C -1.045 175.260 176.300 0.008 0.000 1.192 128 R CA -0.365 55.740 56.100 0.009 0.000 1.257 128 R CB -0.245 30.059 30.300 0.006 0.000 1.130 128 R HN 0.544 nan 8.270 nan 0.000 0.558 129 L N 0.000 121.229 121.223 0.010 0.000 2.949 129 L HA 0.000 4.315 4.340 -0.042 0.000 0.249 129 L CA 0.000 54.844 54.840 0.007 0.000 0.813 129 L CB 0.000 42.068 42.059 0.015 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502