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 2z12_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 0.000 176.627 176.600 0.045 0.000 0.988 1 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 1 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 2 V N 5.041 124.967 119.914 0.020 0.000 2.311 2 V HA 0.389 4.510 4.120 0.002 0.000 0.275 2 V C -0.187 175.935 176.094 0.047 0.000 1.022 2 V CA -0.588 61.772 62.300 0.101 0.000 0.830 2 V CB 0.189 32.068 31.823 0.093 0.000 1.012 2 V HN 0.561 nan 8.190 nan 0.000 0.452 3 F N 2.740 122.693 119.950 0.005 0.000 2.506 3 F HA 0.462 4.990 4.527 0.002 0.000 0.351 3 F C 1.430 177.101 175.800 -0.215 0.000 1.136 3 F CA 0.747 58.678 58.000 -0.115 0.000 1.298 3 F CB 0.671 39.556 39.000 -0.192 0.000 1.145 3 F HN 0.552 nan 8.300 nan 0.000 0.593 4 G N 2.396 111.157 108.800 -0.066 0.000 2.527 4 G HA2 0.149 4.110 3.960 0.002 0.000 0.248 4 G HA3 0.149 4.110 3.960 0.002 0.000 0.248 4 G C 0.839 175.531 174.900 -0.347 0.000 1.231 4 G CA -0.552 44.466 45.100 -0.136 0.000 0.838 4 G HN 0.813 nan 8.290 nan 0.000 0.570 5 R N 0.436 120.702 120.500 -0.389 0.000 2.080 5 R HA -0.127 4.214 4.340 0.002 0.000 0.236 5 R C 2.260 178.443 176.300 -0.194 0.000 1.137 5 R CA 2.129 57.959 56.100 -0.450 0.000 0.943 5 R CB -0.597 29.695 30.300 -0.014 0.000 0.846 5 R HN 0.536 nan 8.270 nan 0.000 0.431 6 c N 0.640 119.200 118.600 -0.067 0.000 2.446 6 c HA 0.018 4.589 4.570 0.002 0.000 0.279 6 c C 2.466 176.550 174.090 -0.011 0.000 1.366 6 c CA 0.434 56.752 56.329 -0.017 0.000 1.763 6 c CB -0.662 41.853 42.510 0.007 0.000 1.929 6 c HN 0.650 nan 8.230 nan 0.000 0.509 7 E N 0.776 120.974 120.200 -0.002 0.000 2.058 7 E HA -0.257 4.094 4.350 0.002 0.000 0.194 7 E C 2.043 178.724 176.600 0.136 0.000 0.997 7 E CA 1.276 57.725 56.400 0.081 0.000 0.801 7 E CB -0.177 29.577 29.700 0.091 0.000 0.746 7 E HN 0.509 nan 8.360 nan 0.000 0.450 8 L N 0.795 122.043 121.223 0.042 0.000 2.056 8 L HA -0.024 4.317 4.340 0.002 0.000 0.207 8 L C 2.278 179.055 176.870 -0.155 0.000 1.078 8 L CA 2.076 56.785 54.840 -0.218 0.000 0.749 8 L CB -0.737 41.050 42.059 -0.453 0.000 0.901 8 L HN 0.174 nan 8.230 nan 0.000 0.433 9 A N -0.244 122.526 122.820 -0.083 0.000 1.908 9 A HA -0.184 4.138 4.320 0.002 0.000 0.218 9 A C 2.472 180.050 177.584 -0.010 0.000 1.181 9 A CA 2.068 54.094 52.037 -0.019 0.000 0.627 9 A CB -1.249 17.768 19.000 0.027 0.000 0.818 9 A HN 0.587 nan 8.150 nan 0.000 0.445 10 A N -0.299 122.522 122.820 0.002 0.000 1.902 10 A HA 0.146 4.467 4.320 0.002 0.000 0.217 10 A C 2.512 180.103 177.584 0.012 0.000 1.181 10 A CA 2.201 54.246 52.037 0.013 0.000 0.623 10 A CB -1.004 18.010 19.000 0.024 0.000 0.818 10 A HN 1.093 nan 8.150 nan 0.000 0.443 11 A N -0.694 122.135 122.820 0.016 0.000 1.898 11 A HA -0.075 4.246 4.320 0.002 0.000 0.216 11 A C 2.256 179.865 177.584 0.042 0.000 1.181 11 A CA 1.718 53.785 52.037 0.049 0.000 0.620 11 A CB -0.518 18.505 19.000 0.039 0.000 0.819 11 A HN 0.523 nan 8.150 nan 0.000 0.442 12 M N -0.855 118.703 119.600 -0.070 0.000 2.159 12 M HA -0.154 4.327 4.480 0.002 0.000 0.263 12 M C 2.274 178.527 176.300 -0.079 0.000 1.063 12 M CA 1.968 57.193 55.300 -0.125 0.000 1.110 12 M CB -0.279 32.225 32.600 -0.160 0.000 1.374 12 M HN 0.472 nan 8.290 nan 0.000 0.411 13 K N 0.453 120.833 120.400 -0.034 0.000 2.057 13 K HA -0.191 4.130 4.320 0.002 0.000 0.207 13 K C 2.097 178.681 176.600 -0.027 0.000 1.049 13 K CA 1.404 57.680 56.287 -0.019 0.000 0.931 13 K CB -0.064 32.439 32.500 0.005 0.000 0.714 13 K HN 0.131 nan 8.250 nan 0.000 0.440 14 R N -0.335 120.147 120.500 -0.030 0.000 2.105 14 R HA -0.134 4.207 4.340 0.002 0.000 0.239 14 R C 1.561 177.768 176.300 -0.156 0.000 1.135 14 R CA 1.515 57.561 56.100 -0.090 0.000 0.967 14 R CB -0.091 30.142 30.300 -0.111 0.000 0.861 14 R HN 0.388 nan 8.270 nan 0.000 0.442 15 H N -1.492 117.509 119.070 -0.116 0.000 2.533 15 H HA 0.127 4.684 4.556 0.002 0.000 0.271 15 H C 0.771 175.988 175.328 -0.185 0.000 1.000 15 H CA 0.856 56.813 56.048 -0.152 0.000 1.149 15 H CB 0.842 30.484 29.762 -0.201 0.000 1.375 15 H HN 0.572 nan 8.280 nan 0.000 0.582 16 G N 1.015 109.782 108.800 -0.054 0.000 2.132 16 G HA2 -0.247 3.715 3.960 0.002 0.000 0.234 16 G HA3 -0.247 3.715 3.960 0.002 0.000 0.234 16 G C 1.088 175.941 174.900 -0.077 0.000 0.989 16 G CA 0.267 45.345 45.100 -0.037 0.000 0.676 16 G HN 0.414 nan 8.290 nan 0.000 0.522 17 L N 0.072 121.155 121.223 -0.233 0.000 2.395 17 L HA 0.140 4.481 4.340 0.002 0.000 0.218 17 L C 1.283 178.116 176.870 -0.063 0.000 1.130 17 L CA 0.402 54.972 54.840 -0.451 0.000 0.826 17 L CB -0.063 41.415 42.059 -0.969 0.000 0.941 17 L HN 0.248 nan 8.230 nan 0.000 0.451 18 D N 1.121 121.550 120.400 0.048 0.000 2.412 18 D HA -0.054 4.587 4.640 0.002 0.000 0.257 18 D C 0.583 177.010 176.300 0.212 0.000 1.217 18 D CA 0.479 54.578 54.000 0.165 0.000 0.897 18 D CB 0.225 41.091 40.800 0.110 0.000 1.132 18 D HN 0.059 nan 8.370 nan 0.000 0.493 19 N N 2.092 120.968 118.700 0.294 0.000 2.909 19 N HA -0.299 4.442 4.740 0.002 0.000 0.242 19 N C -0.533 175.141 175.510 0.273 0.000 0.975 19 N CA 0.389 53.583 53.050 0.240 0.000 0.921 19 N CB -2.033 36.531 38.487 0.129 0.000 1.112 19 N HN 0.562 nan 8.380 nan 0.000 0.581 20 Y N 2.927 123.379 120.300 0.253 0.000 2.729 20 Y HA -0.005 4.546 4.550 0.002 0.000 0.331 20 Y C 1.298 177.406 175.900 0.347 0.000 1.208 20 Y CA 0.551 58.783 58.100 0.219 0.000 1.521 20 Y CB 0.414 38.929 38.460 0.092 0.000 1.233 20 Y HN 0.022 nan 8.280 nan 0.000 0.539 21 R N 3.846 124.304 120.500 -0.070 0.000 3.741 21 R HA -0.213 4.128 4.340 0.002 0.000 0.292 21 R C 0.896 177.208 176.300 0.020 0.000 1.176 21 R CA 1.037 57.164 56.100 0.045 0.000 0.794 21 R CB -2.129 28.336 30.300 0.275 0.000 1.213 21 R HN 1.433 nan 8.270 nan 0.000 0.494 22 G N -1.616 107.161 108.800 -0.037 0.000 2.141 22 G HA2 -0.342 3.620 3.960 0.002 0.000 0.231 22 G HA3 -0.342 3.620 3.960 0.002 0.000 0.231 22 G C -0.416 174.259 174.900 -0.374 0.000 0.984 22 G CA 0.263 45.231 45.100 -0.221 0.000 0.660 22 G HN 0.319 nan 8.290 nan 0.000 0.525 23 Y N 2.132 122.518 120.300 0.142 0.000 2.388 23 Y HA 0.569 5.119 4.550 0.001 0.000 0.328 23 Y C 1.026 177.068 175.900 0.238 0.000 0.963 23 Y CA -0.545 57.603 58.100 0.080 0.000 1.240 23 Y CB 1.184 39.522 38.460 -0.204 0.000 1.118 23 Y HN 0.398 nan 8.280 nan 0.000 0.484 24 S N 1.986 117.849 115.700 0.272 0.000 2.569 24 S HA -0.035 4.436 4.470 0.002 0.000 0.274 24 S C 1.245 176.060 174.600 0.359 0.000 1.353 24 S CA -0.655 57.707 58.200 0.269 0.000 1.023 24 S CB 0.739 64.048 63.200 0.182 0.000 0.876 24 S HN 0.762 nan 8.310 nan 0.000 0.540 25 L N 2.886 124.310 121.223 0.336 0.000 2.043 25 L HA 0.041 4.382 4.340 0.002 0.000 0.212 25 L C 2.435 179.510 176.870 0.343 0.000 1.075 25 L CA 2.536 57.599 54.840 0.371 0.000 0.752 25 L CB -1.527 40.660 42.059 0.213 0.000 0.891 25 L HN 1.001 nan 8.230 nan 0.000 0.432 26 G N -0.965 108.002 108.800 0.277 0.000 2.462 26 G HA2 -0.301 3.660 3.960 0.002 0.000 0.220 26 G HA3 -0.301 3.660 3.960 0.002 0.000 0.220 26 G C 1.480 176.552 174.900 0.287 0.000 1.121 26 G CA 0.777 46.063 45.100 0.310 0.000 0.758 26 G HN 0.494 nan 8.290 nan 0.000 0.559 27 N N 0.218 119.039 118.700 0.203 0.000 2.120 27 N HA -0.118 4.623 4.740 0.002 0.000 0.188 27 N C 1.946 177.371 175.510 -0.142 0.000 1.024 27 N CA 1.250 54.354 53.050 0.089 0.000 0.852 27 N CB -0.265 38.153 38.487 -0.114 0.000 1.003 27 N HN 0.611 nan 8.380 nan 0.000 0.424 28 W N 0.957 122.236 121.300 -0.035 0.000 2.418 28 W HA 0.010 4.671 4.660 0.003 0.000 0.292 28 W C 2.325 178.760 176.519 -0.141 0.000 1.213 28 W CA -0.069 57.157 57.345 -0.199 0.000 1.283 28 W CB -0.706 28.631 29.460 -0.205 0.000 1.119 28 W HN -0.200 nan 8.180 nan 0.000 0.542 29 V N -0.296 119.726 119.914 0.181 0.000 2.307 29 V HA -0.327 3.794 4.120 0.002 0.000 0.245 29 V C 2.198 178.285 176.094 -0.011 0.000 1.045 29 V CA 1.742 64.129 62.300 0.145 0.000 1.024 29 V CB -1.255 30.697 31.823 0.215 0.000 0.651 29 V HN 0.416 nan 8.190 nan 0.000 0.449 30 c N 0.489 119.011 118.600 -0.130 0.000 2.413 30 c HA -0.141 4.431 4.570 0.002 0.000 0.276 30 c C 3.087 177.026 174.090 -0.252 0.000 1.248 30 c CA 0.940 56.977 56.329 -0.487 0.000 1.742 30 c CB -1.231 41.105 42.510 -0.290 0.000 2.017 30 c HN 0.587 nan 8.230 nan 0.000 0.481 31 A N 0.314 123.080 122.820 -0.091 0.000 1.877 31 A HA 0.083 4.404 4.320 0.002 0.000 0.216 31 A C 2.489 179.968 177.584 -0.175 0.000 1.186 31 A CA 2.307 54.285 52.037 -0.099 0.000 0.620 31 A CB -1.215 17.581 19.000 -0.340 0.000 0.822 31 A HN 0.845 nan 8.150 nan 0.000 0.443 32 A N -0.127 122.589 122.820 -0.174 0.000 1.902 32 A HA -0.150 4.171 4.320 0.002 0.000 0.217 32 A C 2.064 179.418 177.584 -0.384 0.000 1.181 32 A CA 2.409 54.366 52.037 -0.134 0.000 0.623 32 A CB -0.413 18.616 19.000 0.048 0.000 0.818 32 A HN 0.470 nan 8.150 nan 0.000 0.443 33 K N -0.283 119.673 120.400 -0.740 0.000 2.032 33 K HA -0.086 4.235 4.320 0.002 0.000 0.209 33 K C 1.322 177.277 176.600 -1.076 0.000 1.048 33 K CA 1.968 57.329 56.287 -1.544 0.000 0.927 33 K CB -0.706 30.705 32.500 -1.815 0.000 0.712 33 K HN 0.459 nan 8.250 nan 0.000 0.441 34 F N 0.508 120.186 119.950 -0.454 0.000 2.664 34 F HA 0.123 4.652 4.527 0.003 0.000 0.296 34 F C 2.127 177.823 175.800 -0.174 0.000 1.125 34 F CA 0.098 57.922 58.000 -0.293 0.000 1.444 34 F CB 0.207 39.055 39.000 -0.253 0.000 1.114 34 F HN 0.030 nan 8.300 nan 0.000 0.576 35 E N 0.071 120.262 120.200 -0.015 0.000 2.072 35 E HA -0.108 4.244 4.350 0.002 0.000 0.190 35 E C 1.939 178.531 176.600 -0.013 0.000 0.982 35 E CA 1.670 58.088 56.400 0.029 0.000 0.803 35 E CB -0.192 29.547 29.700 0.065 0.000 0.755 35 E HN 0.372 nan 8.360 nan 0.000 0.453 36 S N -1.574 114.075 115.700 -0.085 0.000 2.817 36 S HA 0.110 4.581 4.470 0.002 0.000 0.262 36 S C 0.087 174.625 174.600 -0.103 0.000 1.051 36 S CA 0.055 58.223 58.200 -0.052 0.000 1.185 36 S CB -0.178 63.026 63.200 0.006 0.000 1.152 36 S HN 0.242 nan 8.310 nan 0.000 0.653 37 N N 1.489 120.029 118.700 -0.266 0.000 2.725 37 N HA -0.203 4.539 4.740 0.002 0.000 0.249 37 N C -0.719 174.680 175.510 -0.185 0.000 1.103 37 N CA 0.522 53.365 53.050 -0.344 0.000 0.707 37 N CB -1.856 36.538 38.487 -0.154 0.000 1.043 37 N HN 0.398 nan 8.380 nan 0.000 0.553 38 F N -3.143 116.769 119.950 -0.065 0.000 2.953 38 F HA -0.252 4.277 4.527 0.002 0.000 0.292 38 F C 0.712 176.560 175.800 0.081 0.000 0.747 38 F CA 0.739 58.740 58.000 0.002 0.000 1.222 38 F CB -2.076 36.944 39.000 0.034 0.000 1.457 38 F HN 0.417 nan 8.300 nan 0.000 0.383 39 N N 0.870 119.683 118.700 0.189 0.000 2.414 39 N HA 0.307 5.048 4.740 0.002 0.000 0.256 39 N C 1.156 176.754 175.510 0.147 0.000 1.029 39 N CA 0.574 53.717 53.050 0.155 0.000 0.948 39 N CB 1.114 39.655 38.487 0.089 0.000 1.102 39 N HN 0.199 nan 8.380 nan 0.000 0.496 40 T N 1.023 115.685 114.554 0.180 0.000 2.929 40 T HA -0.237 4.114 4.350 0.002 0.000 0.271 40 T C 1.106 175.879 174.700 0.121 0.000 1.085 40 T CA 1.400 63.595 62.100 0.158 0.000 1.125 40 T CB -0.184 68.798 68.868 0.191 0.000 0.874 40 T HN 0.686 nan 8.240 nan 0.000 0.494 41 Q N 1.180 121.043 119.800 0.105 0.000 2.247 41 Q HA 0.615 4.957 4.340 0.002 0.000 0.204 41 Q C 0.770 176.823 176.000 0.088 0.000 0.872 41 Q CA -0.025 55.836 55.803 0.097 0.000 0.951 41 Q CB -0.260 28.524 28.738 0.077 0.000 1.099 41 Q HN 0.508 nan 8.270 nan 0.000 0.501 42 A N 0.865 123.731 122.820 0.078 0.000 2.565 42 A HA 0.383 4.704 4.320 0.002 0.000 0.237 42 A C -0.211 177.396 177.584 0.039 0.000 1.053 42 A CA 0.457 52.524 52.037 0.050 0.000 0.755 42 A CB 0.150 19.174 19.000 0.040 0.000 0.980 42 A HN 0.301 nan 8.150 nan 0.000 0.506 43 T N 3.261 117.811 114.554 -0.006 0.000 3.011 43 T HA 0.395 4.746 4.350 0.002 0.000 0.303 43 T C -0.708 173.924 174.700 -0.114 0.000 0.997 43 T CA -0.607 61.438 62.100 -0.092 0.000 1.007 43 T CB 0.853 69.686 68.868 -0.058 0.000 1.017 43 T HN 0.751 nan 8.240 nan 0.000 0.443 44 N N 2.409 121.011 118.700 -0.162 0.000 2.410 44 N HA 0.360 5.101 4.740 0.002 0.000 0.287 44 N C -0.832 174.594 175.510 -0.140 0.000 1.044 44 N CA -0.682 52.302 53.050 -0.111 0.000 0.881 44 N CB 1.523 39.971 38.487 -0.065 0.000 1.405 44 N HN 0.387 nan 8.380 nan 0.000 0.490 45 R N 1.861 122.300 120.500 -0.103 0.000 2.349 45 R HA 0.298 4.639 4.340 0.002 0.000 0.299 45 R C -0.644 175.622 176.300 -0.057 0.000 1.027 45 R CA -0.310 55.739 56.100 -0.086 0.000 0.958 45 R CB 0.862 31.127 30.300 -0.059 0.000 1.047 45 R HN 0.583 nan 8.270 nan 0.000 0.468 46 N N -0.554 118.115 118.700 -0.052 0.000 2.404 46 N HA 0.117 4.858 4.740 0.002 0.000 0.297 46 N C 0.507 176.001 175.510 -0.026 0.000 1.163 46 N CA -0.654 52.373 53.050 -0.038 0.000 0.864 46 N CB 1.642 40.105 38.487 -0.040 0.000 1.247 46 N HN 0.423 nan 8.380 nan 0.000 0.510 47 T N -0.629 113.911 114.554 -0.023 0.000 2.962 47 T HA -0.133 4.218 4.350 0.002 0.000 0.270 47 T C 0.909 175.600 174.700 -0.015 0.000 1.088 47 T CA 1.331 63.421 62.100 -0.017 0.000 1.127 47 T CB -0.457 68.401 68.868 -0.016 0.000 0.883 47 T HN 0.685 nan 8.240 nan 0.000 0.493 48 D N -0.312 120.077 120.400 -0.019 0.000 2.352 48 D HA 0.193 4.834 4.640 0.002 0.000 0.232 48 D C 1.549 177.844 176.300 -0.008 0.000 1.055 48 D CA 0.877 54.867 54.000 -0.017 0.000 0.891 48 D CB -0.806 39.977 40.800 -0.027 0.000 0.897 48 D HN 0.531 nan 8.370 nan 0.000 0.529 49 G N -0.088 108.709 108.800 -0.005 0.000 2.217 49 G HA2 -0.295 3.666 3.960 0.002 0.000 0.246 49 G HA3 -0.295 3.666 3.960 0.002 0.000 0.246 49 G C 0.465 175.375 174.900 0.017 0.000 0.990 49 G CA 0.511 45.615 45.100 0.007 0.000 0.627 49 G HN 0.872 nan 8.290 nan 0.000 0.522 50 S N -0.518 115.186 115.700 0.008 0.000 2.669 50 S HA 0.806 5.277 4.470 0.002 0.000 0.270 50 S C -0.123 174.469 174.600 -0.014 0.000 1.225 50 S CA 0.629 58.842 58.200 0.022 0.000 0.991 50 S CB 2.276 65.485 63.200 0.015 0.000 0.987 50 S HN 0.727 nan 8.310 nan 0.000 0.552 51 T N 1.339 115.881 114.554 -0.020 0.000 2.912 51 T HA 0.479 4.830 4.350 0.002 0.000 0.299 51 T C -1.791 172.749 174.700 -0.265 0.000 1.052 51 T CA -0.640 61.328 62.100 -0.220 0.000 0.996 51 T CB 1.468 70.090 68.868 -0.411 0.000 1.070 51 T HN 0.635 nan 8.240 nan 0.000 0.465 52 D N 1.489 121.716 120.400 -0.289 0.000 2.198 52 D HA 0.447 5.088 4.640 0.002 0.000 0.245 52 D C -1.012 175.127 176.300 -0.268 0.000 1.079 52 D CA 0.127 54.038 54.000 -0.147 0.000 0.854 52 D CB 0.700 41.470 40.800 -0.050 0.000 1.148 52 D HN 0.405 nan 8.370 nan 0.000 0.456 53 Y N 0.992 121.339 120.300 0.078 0.000 2.350 53 Y HA 0.531 5.083 4.550 0.002 0.000 0.338 53 Y C 1.092 177.038 175.900 0.077 0.000 0.961 53 Y CA -0.330 57.813 58.100 0.072 0.000 1.100 53 Y CB 2.064 40.567 38.460 0.071 0.000 1.179 53 Y HN 0.636 nan 8.280 nan 0.000 0.454 54 G N 2.130 111.059 108.800 0.216 0.000 2.681 54 G HA2 -0.296 3.665 3.960 0.002 0.000 0.220 54 G HA3 -0.296 3.665 3.960 0.002 0.000 0.220 54 G C 0.538 175.507 174.900 0.115 0.000 1.353 54 G CA -0.109 45.086 45.100 0.158 0.000 0.872 54 G HN 0.832 nan 8.290 nan 0.000 0.557 55 I N -0.210 120.412 120.570 0.087 0.000 2.423 55 I HA 0.017 4.188 4.170 0.002 0.000 0.254 55 I C 2.020 178.159 176.117 0.037 0.000 1.151 55 I CA 1.535 62.870 61.300 0.058 0.000 1.421 55 I CB -0.136 37.877 38.000 0.021 0.000 1.079 55 I HN 0.378 nan 8.210 nan 0.000 0.431 56 L N 0.406 121.670 121.223 0.069 0.000 2.769 56 L HA 0.181 4.522 4.340 0.002 0.000 0.240 56 L C 0.153 177.210 176.870 0.311 0.000 1.163 56 L CA -0.125 54.782 54.840 0.112 0.000 0.962 56 L CB 0.166 42.273 42.059 0.081 0.000 1.258 56 L HN 0.202 nan 8.230 nan 0.000 0.513 57 Q N 0.965 120.894 119.800 0.215 0.000 2.439 57 Q HA -0.188 4.153 4.340 0.002 0.000 0.325 57 Q C -0.177 175.952 176.000 0.214 0.000 1.372 57 Q CA 0.964 56.882 55.803 0.192 0.000 0.909 57 Q CB -1.717 27.115 28.738 0.158 0.000 1.167 57 Q HN 0.499 nan 8.270 nan 0.000 0.418 58 I N 1.071 121.783 120.570 0.237 0.000 2.496 58 I HA 0.074 4.246 4.170 0.002 0.000 0.285 58 I C 1.278 177.533 176.117 0.230 0.000 1.080 58 I CA 0.008 61.419 61.300 0.186 0.000 1.404 58 I CB 0.607 38.722 38.000 0.191 0.000 1.403 58 I HN 0.159 nan 8.210 nan 0.000 0.539 59 N N 3.686 122.515 118.700 0.214 0.000 2.529 59 N HA 0.040 4.781 4.740 0.002 0.000 0.278 59 N C 0.797 176.495 175.510 0.314 0.000 1.146 59 N CA -0.132 53.050 53.050 0.221 0.000 0.980 59 N CB 1.300 39.859 38.487 0.119 0.000 1.124 59 N HN 0.688 nan 8.380 nan 0.000 0.458 60 S N 2.934 118.789 115.700 0.257 0.000 2.593 60 S HA 0.031 4.502 4.470 0.002 0.000 0.217 60 S C 1.635 176.326 174.600 0.152 0.000 0.966 60 S CA -0.128 58.227 58.200 0.258 0.000 0.914 60 S CB 0.168 63.571 63.200 0.337 0.000 0.776 60 S HN 0.627 nan 8.310 nan 0.000 0.523 61 R N -0.082 120.481 120.500 0.105 0.000 2.057 61 R HA 0.006 4.347 4.340 0.002 0.000 0.229 61 R C 1.216 177.612 176.300 0.159 0.000 1.136 61 R CA 1.606 57.763 56.100 0.095 0.000 0.952 61 R CB -0.140 30.171 30.300 0.019 0.000 0.848 61 R HN 0.537 nan 8.270 nan 0.000 0.430 62 W N -1.407 119.659 121.300 -0.389 0.000 2.996 62 W HA 0.141 4.802 4.660 0.001 0.000 0.270 62 W C 1.066 177.036 176.519 -0.914 0.000 1.280 62 W CA -0.353 56.499 57.345 -0.821 0.000 1.549 62 W CB -0.371 28.297 29.460 -1.320 0.000 1.079 62 W HN 0.198 nan 8.180 nan 0.000 0.629 63 W N -1.070 120.348 121.300 0.196 0.000 2.871 63 W HA 0.197 4.858 4.660 0.001 0.000 0.267 63 W C 0.705 177.264 176.519 0.067 0.000 1.180 63 W CA 0.261 57.674 57.345 0.113 0.000 1.463 63 W CB -0.272 29.244 29.460 0.093 0.000 0.966 63 W HN -0.342 nan 8.180 nan 0.000 0.605 64 c N -0.400 118.338 118.600 0.229 0.000 3.080 64 c HA 0.649 5.220 4.570 0.002 0.000 0.307 64 c C -0.501 173.620 174.090 0.052 0.000 1.311 64 c CA -1.253 55.144 56.329 0.114 0.000 1.533 64 c CB 1.072 43.626 42.510 0.073 0.000 1.970 64 c HN 0.150 nan 8.230 nan 0.000 0.467 65 N N 1.165 119.868 118.700 0.005 0.000 2.437 65 N HA 0.368 5.109 4.740 0.002 0.000 0.259 65 N C 0.032 175.520 175.510 -0.036 0.000 0.983 65 N CA -0.114 52.933 53.050 -0.005 0.000 0.937 65 N CB 0.916 39.396 38.487 -0.011 0.000 1.122 65 N HN 0.871 nan 8.380 nan 0.000 0.499 66 D N 2.142 122.542 120.400 -0.001 0.000 2.433 66 D HA 0.190 4.831 4.640 0.002 0.000 0.211 66 D C 1.091 177.407 176.300 0.028 0.000 1.114 66 D CA 0.195 54.196 54.000 0.001 0.000 0.837 66 D CB -0.379 40.469 40.800 0.080 0.000 0.984 66 D HN 0.648 nan 8.370 nan 0.000 0.505 67 G N 1.272 110.085 108.800 0.022 0.000 2.189 67 G HA2 -0.378 3.584 3.960 0.002 0.000 0.267 67 G HA3 -0.378 3.584 3.960 0.002 0.000 0.267 67 G C 0.954 175.872 174.900 0.030 0.000 0.975 67 G CA 0.445 45.557 45.100 0.020 0.000 0.644 67 G HN 0.496 nan 8.290 nan 0.000 0.537 68 R N -0.712 119.815 120.500 0.045 0.000 2.527 68 R HA 0.211 4.552 4.340 0.002 0.000 0.402 68 R C -0.267 176.063 176.300 0.049 0.000 0.933 68 R CA 0.152 56.279 56.100 0.045 0.000 1.171 68 R CB 0.800 31.133 30.300 0.055 0.000 1.612 68 R HN 0.250 nan 8.270 nan 0.000 0.546 69 T N 3.166 117.752 114.554 0.053 0.000 2.794 69 T HA 0.356 4.707 4.350 0.002 0.000 0.280 69 T C -2.455 172.268 174.700 0.039 0.000 0.987 69 T CA -1.587 60.545 62.100 0.053 0.000 0.993 69 T CB 1.958 70.872 68.868 0.075 0.000 0.939 69 T HN -0.135 nan 8.240 nan 0.000 0.449 70 P HA 0.246 nan 4.420 nan 0.000 0.268 70 P C 0.991 178.315 177.300 0.040 0.000 1.208 70 P CA 0.419 63.535 63.100 0.027 0.000 0.777 70 P CB 0.183 31.895 31.700 0.021 0.000 0.875 71 G N 0.913 109.734 108.800 0.036 0.000 2.198 71 G HA2 -0.265 3.696 3.960 0.002 0.000 0.260 71 G HA3 -0.265 3.696 3.960 0.002 0.000 0.260 71 G C 0.394 175.325 174.900 0.053 0.000 1.025 71 G CA 0.316 45.449 45.100 0.054 0.000 0.769 71 G HN 0.793 nan 8.290 nan 0.000 0.507 72 S N -0.745 114.967 115.700 0.020 0.000 2.516 72 S HA 0.433 4.905 4.470 0.002 0.000 0.282 72 S C 1.643 176.202 174.600 -0.069 0.000 1.286 72 S CA 0.438 58.639 58.200 0.001 0.000 1.066 72 S CB 0.424 63.625 63.200 0.002 0.000 0.884 72 S HN 0.517 nan 8.310 nan 0.000 0.491 73 R N 3.013 123.432 120.500 -0.135 0.000 2.316 73 R HA 0.176 4.518 4.340 0.002 0.000 0.201 73 R C 0.231 176.413 176.300 -0.197 0.000 0.888 73 R CA 0.144 56.091 56.100 -0.254 0.000 1.041 73 R CB -0.234 29.735 30.300 -0.552 0.000 1.115 73 R HN 0.765 nan 8.270 nan 0.000 0.559 74 N N 1.669 120.292 118.700 -0.128 0.000 2.686 74 N HA -0.184 4.557 4.740 0.002 0.000 0.261 74 N C 0.124 175.609 175.510 -0.041 0.000 1.001 74 N CA 0.217 53.240 53.050 -0.044 0.000 0.764 74 N CB -0.983 37.491 38.487 -0.021 0.000 0.898 74 N HN 0.321 nan 8.380 nan 0.000 0.544 75 L N -1.062 120.114 121.223 -0.079 0.000 2.395 75 L HA -0.038 4.304 4.340 0.002 0.000 0.218 75 L C 1.835 178.814 176.870 0.182 0.000 1.130 75 L CA 0.714 55.544 54.840 -0.018 0.000 0.826 75 L CB -0.119 41.806 42.059 -0.223 0.000 0.941 75 L HN 0.500 nan 8.230 nan 0.000 0.451 76 c N -0.352 118.406 118.600 0.263 0.000 2.618 76 c HA 0.122 4.694 4.570 0.002 0.000 0.264 76 c C 1.334 175.484 174.090 0.101 0.000 1.334 76 c CA -0.483 55.967 56.329 0.201 0.000 1.731 76 c CB -1.513 41.129 42.510 0.220 0.000 1.852 76 c HN 0.719 nan 8.230 nan 0.000 0.566 77 N N 1.184 119.926 118.700 0.070 0.000 2.714 77 N HA -0.194 4.547 4.740 0.002 0.000 0.253 77 N C -0.602 174.924 175.510 0.026 0.000 1.024 77 N CA 1.066 54.136 53.050 0.033 0.000 0.726 77 N CB -1.339 37.162 38.487 0.023 0.000 0.908 77 N HN 0.767 nan 8.380 nan 0.000 0.542 78 I N -3.588 116.999 120.570 0.028 0.000 2.894 78 I HA 0.701 4.872 4.170 0.002 0.000 0.302 78 I C -2.593 173.517 176.117 -0.012 0.000 1.188 78 I CA -2.318 58.987 61.300 0.009 0.000 1.014 78 I CB 2.590 40.598 38.000 0.014 0.000 1.242 78 I HN -0.200 nan 8.210 nan 0.000 0.430 79 P HA 0.111 nan 4.420 nan 0.000 0.271 79 P C 0.489 177.718 177.300 -0.118 0.000 1.216 79 P CA -0.104 62.956 63.100 -0.067 0.000 0.776 79 P CB 1.198 32.864 31.700 -0.057 0.000 0.881 80 c N 1.544 120.014 118.600 -0.218 0.000 2.419 80 c HA -0.103 4.468 4.570 0.002 0.000 0.283 80 c C 3.061 176.901 174.090 -0.417 0.000 1.373 80 c CA 1.511 57.575 56.329 -0.441 0.000 1.781 80 c CB -1.907 40.015 42.510 -0.981 0.000 1.886 80 c HN 0.703 nan 8.230 nan 0.000 0.520 81 S N 1.134 116.676 115.700 -0.264 0.000 2.387 81 S HA -0.192 4.279 4.470 0.002 0.000 0.230 81 S C 2.023 176.578 174.600 -0.077 0.000 1.035 81 S CA 1.645 59.761 58.200 -0.141 0.000 1.014 81 S CB -0.271 62.882 63.200 -0.080 0.000 0.836 81 S HN 0.655 nan 8.310 nan 0.000 0.466 82 A N 1.005 123.784 122.820 -0.069 0.000 2.019 82 A HA 0.091 4.412 4.320 0.002 0.000 0.219 82 A C 1.993 179.567 177.584 -0.016 0.000 1.164 82 A CA 1.206 53.224 52.037 -0.031 0.000 0.644 82 A CB -0.595 18.389 19.000 -0.025 0.000 0.805 82 A HN 0.616 nan 8.150 nan 0.000 0.449 83 L N -0.904 120.304 121.223 -0.025 0.000 2.599 83 L HA 0.098 4.439 4.340 0.002 0.000 0.230 83 L C 1.242 178.152 176.870 0.066 0.000 1.141 83 L CA 0.158 55.013 54.840 0.025 0.000 0.877 83 L CB -0.168 41.927 42.059 0.059 0.000 1.009 83 L HN 0.329 nan 8.230 nan 0.000 0.447 84 L N -0.778 120.477 121.223 0.053 0.000 2.667 84 L HA 0.138 4.480 4.340 0.002 0.000 0.232 84 L C 1.240 178.151 176.870 0.068 0.000 1.138 84 L CA -0.287 54.604 54.840 0.086 0.000 0.921 84 L CB 0.070 42.188 42.059 0.098 0.000 1.180 84 L HN 0.208 nan 8.230 nan 0.000 0.487 85 S N -1.706 114.024 115.700 0.050 0.000 2.584 85 S HA 0.101 4.573 4.470 0.002 0.000 0.270 85 S C 1.231 175.879 174.600 0.081 0.000 1.346 85 S CA -0.441 57.789 58.200 0.051 0.000 1.018 85 S CB 1.612 64.833 63.200 0.034 0.000 0.899 85 S HN 0.102 nan 8.310 nan 0.000 0.542 86 S N 1.057 116.804 115.700 0.077 0.000 2.428 86 S HA -0.037 4.434 4.470 0.002 0.000 0.230 86 S C 0.818 175.526 174.600 0.181 0.000 1.014 86 S CA 0.750 59.013 58.200 0.105 0.000 0.957 86 S CB -0.547 62.676 63.200 0.038 0.000 0.784 86 S HN 0.941 nan 8.310 nan 0.000 0.499 87 D N 1.371 121.853 120.400 0.137 0.000 2.313 87 D HA 0.083 4.724 4.640 0.002 0.000 0.247 87 D C 1.028 177.382 176.300 0.090 0.000 1.094 87 D CA -0.457 53.643 54.000 0.167 0.000 0.925 87 D CB 1.030 41.894 40.800 0.107 0.000 1.188 87 D HN 0.353 nan 8.370 nan 0.000 0.430 88 I N -1.987 118.589 120.570 0.010 0.000 3.684 88 I HA -0.044 4.127 4.170 0.002 0.000 0.304 88 I C 1.136 177.095 176.117 -0.264 0.000 1.278 88 I CA -0.333 60.867 61.300 -0.166 0.000 1.272 88 I CB -0.292 37.501 38.000 -0.344 0.000 1.029 88 I HN 0.151 nan 8.210 nan 0.000 0.458 89 T N 2.038 116.466 114.554 -0.209 0.000 2.635 89 T HA -0.218 4.133 4.350 0.002 0.000 0.267 89 T C 2.172 176.755 174.700 -0.195 0.000 1.040 89 T CA 2.157 64.100 62.100 -0.263 0.000 1.156 89 T CB -0.335 68.533 68.868 -0.000 0.000 0.863 89 T HN 0.624 nan 8.240 nan 0.000 0.430 90 A N 1.155 123.915 122.820 -0.100 0.000 1.933 90 A HA -0.078 4.244 4.320 0.002 0.000 0.218 90 A C 2.637 180.169 177.584 -0.086 0.000 1.175 90 A CA 1.907 53.903 52.037 -0.068 0.000 0.628 90 A CB -0.847 18.135 19.000 -0.030 0.000 0.814 90 A HN 0.433 nan 8.150 nan 0.000 0.444 91 S N -0.602 115.037 115.700 -0.102 0.000 2.383 91 S HA -0.104 4.367 4.470 0.002 0.000 0.227 91 S C 1.868 176.372 174.600 -0.160 0.000 1.026 91 S CA 1.398 59.546 58.200 -0.086 0.000 0.981 91 S CB -0.307 62.849 63.200 -0.072 0.000 0.818 91 S HN 0.352 nan 8.310 nan 0.000 0.472 92 V N 2.670 122.412 119.914 -0.286 0.000 2.379 92 V HA -0.108 4.013 4.120 0.002 0.000 0.245 92 V C 2.124 178.026 176.094 -0.319 0.000 1.044 92 V CA 1.303 63.370 62.300 -0.390 0.000 1.036 92 V CB -0.729 30.754 31.823 -0.567 0.000 0.664 92 V HN 0.399 nan 8.190 nan 0.000 0.453 93 N N -0.324 118.239 118.700 -0.229 0.000 2.069 93 N HA -0.202 4.540 4.740 0.002 0.000 0.191 93 N C 1.890 177.330 175.510 -0.117 0.000 1.031 93 N CA 1.877 54.837 53.050 -0.149 0.000 0.852 93 N CB -0.830 37.610 38.487 -0.078 0.000 1.018 93 N HN 0.540 nan 8.380 nan 0.000 0.423 94 c N 0.855 119.405 118.600 -0.085 0.000 2.440 94 c HA 0.152 4.724 4.570 0.002 0.000 0.278 94 c C 2.757 176.782 174.090 -0.109 0.000 1.295 94 c CA 0.899 57.198 56.329 -0.051 0.000 1.738 94 c CB -1.253 41.262 42.510 0.008 0.000 1.987 94 c HN 0.469 nan 8.230 nan 0.000 0.492 95 A N 0.357 123.130 122.820 -0.079 0.000 1.940 95 A HA -0.212 4.109 4.320 0.002 0.000 0.219 95 A C 2.196 179.763 177.584 -0.028 0.000 1.176 95 A CA 1.901 53.971 52.037 0.054 0.000 0.631 95 A CB -0.595 18.396 19.000 -0.014 0.000 0.814 95 A HN 0.763 nan 8.150 nan 0.000 0.446 96 K N -0.542 119.717 120.400 -0.236 0.000 2.147 96 K HA -0.182 4.139 4.320 0.002 0.000 0.205 96 K C 2.151 178.760 176.600 0.015 0.000 1.049 96 K CA 1.682 57.818 56.287 -0.252 0.000 0.936 96 K CB -0.101 32.124 32.500 -0.458 0.000 0.722 96 K HN 0.504 nan 8.250 nan 0.000 0.446 97 K N 1.539 121.921 120.400 -0.030 0.000 2.062 97 K HA -0.058 4.263 4.320 0.002 0.000 0.205 97 K C 1.822 178.353 176.600 -0.115 0.000 1.051 97 K CA 1.015 57.312 56.287 0.016 0.000 0.941 97 K CB -0.065 32.481 32.500 0.076 0.000 0.719 97 K HN 0.009 nan 8.250 nan 0.000 0.440 98 I N 0.297 120.595 120.570 -0.454 0.000 2.226 98 I HA -0.235 3.937 4.170 0.002 0.000 0.245 98 I C 2.187 178.178 176.117 -0.209 0.000 1.100 98 I CA 0.997 61.813 61.300 -0.808 0.000 1.374 98 I CB -0.251 37.088 38.000 -1.102 0.000 1.057 98 I HN 0.062 nan 8.210 nan 0.000 0.413 99 V N -0.108 119.855 119.914 0.081 0.000 3.141 99 V HA -0.155 3.966 4.120 0.002 0.000 0.265 99 V C 2.122 178.356 176.094 0.232 0.000 1.126 99 V CA 1.735 64.175 62.300 0.233 0.000 1.141 99 V CB -0.128 31.986 31.823 0.485 0.000 0.743 99 V HN 0.363 nan 8.190 nan 0.000 0.492 100 S N -0.286 115.539 115.700 0.208 0.000 2.562 100 S HA 0.038 4.510 4.470 0.002 0.000 0.221 100 S C 0.556 175.262 174.600 0.175 0.000 0.975 100 S CA -0.025 58.294 58.200 0.199 0.000 0.918 100 S CB -0.233 63.085 63.200 0.196 0.000 0.772 100 S HN 0.624 nan 8.310 nan 0.000 0.531 101 D N 0.734 121.246 120.400 0.186 0.000 2.357 101 D HA 0.337 4.978 4.640 0.002 0.000 0.242 101 D C 1.477 177.873 176.300 0.160 0.000 1.153 101 D CA 0.278 54.401 54.000 0.206 0.000 0.918 101 D CB 0.578 41.551 40.800 0.288 0.000 1.181 101 D HN 0.129 nan 8.370 nan 0.000 0.435 102 G N 0.991 109.879 108.800 0.147 0.000 2.516 102 G HA2 -0.308 3.653 3.960 0.002 0.000 0.221 102 G HA3 -0.308 3.653 3.960 0.002 0.000 0.221 102 G C 1.238 176.206 174.900 0.114 0.000 1.107 102 G CA 0.420 45.591 45.100 0.119 0.000 0.747 102 G HN 0.534 nan 8.290 nan 0.000 0.567 103 N N 0.431 119.197 118.700 0.110 0.000 2.223 103 N HA -0.022 4.719 4.740 0.002 0.000 0.185 103 N C 1.844 177.404 175.510 0.083 0.000 1.016 103 N CA 0.587 53.684 53.050 0.079 0.000 0.863 103 N CB 0.007 38.516 38.487 0.036 0.000 0.983 103 N HN 0.413 nan 8.380 nan 0.000 0.429 104 G N 1.405 110.268 108.800 0.104 0.000 2.582 104 G HA2 -0.358 3.603 3.960 0.002 0.000 0.288 104 G HA3 -0.358 3.603 3.960 0.002 0.000 0.288 104 G C 0.570 175.401 174.900 -0.115 0.000 1.247 104 G CA 0.365 45.536 45.100 0.118 0.000 0.972 104 G HN 0.219 nan 8.290 nan 0.000 0.557 105 M N 1.623 120.895 119.600 -0.547 0.000 2.659 105 M HA 0.027 4.508 4.480 0.002 0.000 0.243 105 M C 1.999 178.122 176.300 -0.295 0.000 1.111 105 M CA 0.484 55.301 55.300 -0.804 0.000 1.070 105 M CB -0.388 30.746 32.600 -2.444 0.000 1.525 105 M HN 0.477 nan 8.290 nan 0.000 0.517 106 N N 1.054 119.731 118.700 -0.038 0.000 2.519 106 N HA -0.091 4.650 4.740 0.002 0.000 0.186 106 N C 1.621 177.162 175.510 0.052 0.000 1.062 106 N CA 1.050 54.213 53.050 0.188 0.000 0.910 106 N CB -0.026 38.575 38.487 0.189 0.000 0.958 106 N HN 0.362 nan 8.380 nan 0.000 0.445 107 A N 0.446 123.187 122.820 -0.132 0.000 2.076 107 A HA -0.125 4.197 4.320 0.002 0.000 0.220 107 A C 0.668 178.000 177.584 -0.420 0.000 1.160 107 A CA 0.645 52.454 52.037 -0.380 0.000 0.653 107 A CB -0.234 18.295 19.000 -0.785 0.000 0.801 107 A HN 0.306 nan 8.150 nan 0.000 0.455 108 W N 0.275 121.550 121.300 -0.042 0.000 2.283 108 W HA 0.387 5.048 4.660 0.002 0.000 0.317 108 W C 0.725 177.298 176.519 0.090 0.000 1.042 108 W CA -0.968 56.383 57.345 0.010 0.000 1.348 108 W CB 0.854 30.298 29.460 -0.027 0.000 1.216 108 W HN -0.007 nan 8.180 nan 0.000 0.404 109 V N 3.745 123.771 119.914 0.187 0.000 2.278 109 V HA -0.376 3.746 4.120 0.002 0.000 0.251 109 V C 2.300 178.474 176.094 0.134 0.000 1.062 109 V CA 2.898 65.273 62.300 0.125 0.000 1.038 109 V CB -1.167 30.692 31.823 0.060 0.000 0.646 109 V HN 0.690 nan 8.190 nan 0.000 0.447 110 A N -1.413 121.508 122.820 0.168 0.000 1.969 110 A HA -0.245 4.076 4.320 0.002 0.000 0.218 110 A C 1.923 179.573 177.584 0.109 0.000 1.169 110 A CA 1.649 53.754 52.037 0.113 0.000 0.635 110 A CB -0.822 18.260 19.000 0.136 0.000 0.810 110 A HN 0.754 nan 8.150 nan 0.000 0.445 111 W N 0.951 122.267 121.300 0.026 0.000 2.355 111 W HA -0.175 4.486 4.660 0.001 0.000 0.309 111 W C 2.299 178.802 176.519 -0.026 0.000 1.206 111 W CA 1.957 59.283 57.345 -0.031 0.000 1.284 111 W CB -0.120 29.295 29.460 -0.074 0.000 1.145 111 W HN 0.226 nan 8.180 nan 0.000 0.502 112 R N -0.101 120.484 120.500 0.142 0.000 2.127 112 R HA -0.156 4.185 4.340 0.002 0.000 0.238 112 R C 1.814 177.991 176.300 -0.205 0.000 1.134 112 R CA 1.529 57.585 56.100 -0.073 0.000 0.975 112 R CB -0.708 29.648 30.300 0.094 0.000 0.865 112 R HN 0.349 nan 8.270 nan 0.000 0.447 113 N N -0.294 118.314 118.700 -0.154 0.000 2.409 113 N HA 0.021 4.762 4.740 0.002 0.000 0.174 113 N C 1.125 176.471 175.510 -0.272 0.000 1.037 113 N CA 0.554 53.498 53.050 -0.176 0.000 0.898 113 N CB 0.466 38.883 38.487 -0.116 0.000 1.010 113 N HN 0.070 nan 8.380 nan 0.000 0.445 114 R N -1.049 119.238 120.500 -0.355 0.000 2.541 114 R HA 0.306 4.647 4.340 0.002 0.000 0.332 114 R C 0.788 176.844 176.300 -0.406 0.000 0.951 114 R CA 0.011 55.806 56.100 -0.508 0.000 1.136 114 R CB -0.131 29.575 30.300 -0.991 0.000 1.449 114 R HN 0.182 nan 8.270 nan 0.000 0.531 115 c N -0.164 118.168 118.600 -0.446 0.000 2.854 115 c HA 0.272 4.843 4.570 0.002 0.000 0.524 115 c C 1.073 174.799 174.090 -0.606 0.000 1.332 115 c CA -0.507 55.576 56.329 -0.409 0.000 2.553 115 c CB 0.546 42.802 42.510 -0.423 0.000 3.360 115 c HN 0.184 nan 8.230 nan 0.000 0.541 116 K N 1.429 121.157 120.400 -1.120 0.000 2.491 116 K HA 0.317 4.638 4.320 0.002 0.000 0.279 116 K C 1.181 177.546 176.600 -0.392 0.000 1.026 116 K CA 1.349 57.035 56.287 -1.001 0.000 1.070 116 K CB -0.195 31.626 32.500 -1.131 0.000 0.887 116 K HN 0.679 nan 8.250 nan 0.000 0.481 117 G N 2.444 111.132 108.800 -0.186 0.000 2.205 117 G HA2 -0.319 3.642 3.960 0.002 0.000 0.261 117 G HA3 -0.319 3.642 3.960 0.002 0.000 0.261 117 G C 0.271 175.140 174.900 -0.053 0.000 0.980 117 G CA 0.669 45.718 45.100 -0.084 0.000 0.632 117 G HN 0.858 nan 8.290 nan 0.000 0.533 118 T N -2.043 112.480 114.554 -0.051 0.000 2.852 118 T HA 0.514 4.866 4.350 0.002 0.000 0.281 118 T C 0.162 174.892 174.700 0.049 0.000 0.993 118 T CA 0.395 62.497 62.100 0.004 0.000 0.933 118 T CB 1.624 70.515 68.868 0.039 0.000 1.187 118 T HN 0.142 nan 8.240 nan 0.000 0.559 119 D N 0.835 121.262 120.400 0.045 0.000 2.545 119 D HA 0.122 4.763 4.640 0.002 0.000 0.227 119 D C 1.531 177.873 176.300 0.069 0.000 1.150 119 D CA -0.303 53.714 54.000 0.029 0.000 1.046 119 D CB -0.516 40.267 40.800 -0.029 0.000 1.098 119 D HN 0.512 nan 8.370 nan 0.000 0.502 120 V N 0.809 120.825 119.914 0.170 0.000 2.759 120 V HA -0.180 3.941 4.120 0.002 0.000 0.256 120 V C 1.914 178.159 176.094 0.251 0.000 1.080 120 V CA 1.033 63.538 62.300 0.341 0.000 1.101 120 V CB -0.698 31.329 31.823 0.341 0.000 0.698 120 V HN 0.374 nan 8.190 nan 0.000 0.477 121 Q N 0.578 120.451 119.800 0.122 0.000 2.297 121 Q HA -0.112 4.230 4.340 0.002 0.000 0.208 121 Q C 2.406 178.404 176.000 -0.003 0.000 0.981 121 Q CA 1.568 57.419 55.803 0.081 0.000 0.876 121 Q CB -0.335 28.433 28.738 0.049 0.000 0.921 121 Q HN 0.816 nan 8.270 nan 0.000 0.446 122 A N -0.217 122.514 122.820 -0.149 0.000 2.024 122 A HA -0.178 4.143 4.320 0.002 0.000 0.220 122 A C 1.255 178.610 177.584 -0.382 0.000 1.164 122 A CA 0.914 52.745 52.037 -0.344 0.000 0.643 122 A CB -0.874 17.774 19.000 -0.587 0.000 0.806 122 A HN 0.545 nan 8.150 nan 0.000 0.451 123 W N -0.085 121.269 121.300 0.090 0.000 2.937 123 W HA 0.160 4.821 4.660 0.002 0.000 0.245 123 W C 1.416 177.985 176.519 0.084 0.000 1.306 123 W CA 0.459 57.865 57.345 0.101 0.000 1.470 123 W CB -0.126 29.410 29.460 0.127 0.000 1.132 123 W HN 0.476 nan 8.180 nan 0.000 0.675 124 I N -0.284 120.404 120.570 0.196 0.000 3.927 124 I HA 0.312 4.483 4.170 0.002 0.000 0.332 124 I C 1.056 177.212 176.117 0.065 0.000 1.485 124 I CA -0.741 60.639 61.300 0.133 0.000 1.131 124 I CB -0.537 37.542 38.000 0.132 0.000 1.092 124 I HN -0.209 nan 8.210 nan 0.000 0.410 125 R N 1.520 122.035 120.500 0.026 0.000 2.585 125 R HA 0.249 4.590 4.340 0.002 0.000 0.275 125 R C 0.853 177.160 176.300 0.012 0.000 1.018 125 R CA 0.649 56.746 56.100 -0.004 0.000 1.072 125 R CB -0.006 30.263 30.300 -0.052 0.000 0.953 125 R HN 0.437 nan 8.270 nan 0.000 0.419 126 G N 2.083 110.888 108.800 0.009 0.000 2.203 126 G HA2 -0.324 3.638 3.960 0.002 0.000 0.263 126 G HA3 -0.324 3.638 3.960 0.002 0.000 0.263 126 G C 0.484 175.396 174.900 0.019 0.000 1.012 126 G CA 0.255 45.362 45.100 0.012 0.000 0.749 126 G HN 0.727 nan 8.290 nan 0.000 0.512 127 c N -0.481 118.135 118.600 0.026 0.000 2.780 127 c HA 0.347 4.918 4.570 0.002 0.000 0.267 127 c C 1.637 175.740 174.090 0.022 0.000 1.266 127 c CA 0.058 56.403 56.329 0.027 0.000 1.709 127 c CB -0.385 42.148 42.510 0.039 0.000 1.975 127 c HN 0.686 nan 8.230 nan 0.000 0.582 128 R N -0.108 120.404 120.500 0.020 0.000 3.423 128 R HA -0.147 4.194 4.340 0.002 0.000 0.271 128 R C -0.776 175.535 176.300 0.018 0.000 1.093 128 R CA 0.586 56.696 56.100 0.017 0.000 0.730 128 R CB -2.521 27.786 30.300 0.012 0.000 1.190 128 R HN 0.511 nan 8.270 nan 0.000 0.437 129 L N 0.000 121.238 121.223 0.024 0.000 2.949 129 L HA 0.000 4.341 4.340 0.002 0.000 0.249 129 L CA 0.000 54.856 54.840 0.027 0.000 0.813 129 L CB 0.000 42.077 42.059 0.031 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502