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 2yss_1_C 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 0.000 176.613 176.600 0.022 0.000 0.988 1 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 1 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 2 V N 4.369 124.271 119.914 -0.020 0.000 2.487 2 V HA 0.518 4.638 4.120 -0.001 0.000 0.298 2 V C -0.512 175.592 176.094 0.017 0.000 1.028 2 V CA -0.741 61.615 62.300 0.094 0.000 0.860 2 V CB 1.068 32.949 31.823 0.096 0.000 0.991 2 V HN 0.566 nan 8.190 nan 0.000 0.427 3 F N 2.038 122.015 119.950 0.044 0.000 2.370 3 F HA 0.692 5.219 4.527 -0.000 0.000 0.319 3 F C 1.187 176.940 175.800 -0.077 0.000 1.129 3 F CA 0.138 58.099 58.000 -0.066 0.000 1.109 3 F CB 0.937 39.813 39.000 -0.206 0.000 1.262 3 F HN 0.571 nan 8.300 nan 0.000 0.534 4 G N 0.544 109.372 108.800 0.046 0.000 2.462 4 G HA2 0.312 4.271 3.960 -0.001 0.000 0.319 4 G HA3 0.312 4.271 3.960 -0.001 0.000 0.319 4 G C 0.630 175.415 174.900 -0.191 0.000 1.171 4 G CA -0.649 44.460 45.100 0.015 0.000 0.920 4 G HN 0.714 nan 8.290 nan 0.000 0.499 5 R N -0.343 120.089 120.500 -0.113 0.000 2.080 5 R HA -0.134 4.205 4.340 -0.001 0.000 0.236 5 R C 2.305 178.532 176.300 -0.122 0.000 1.137 5 R CA 2.258 58.251 56.100 -0.179 0.000 0.943 5 R CB -0.637 29.788 30.300 0.209 0.000 0.846 5 R HN 0.523 nan 8.270 nan 0.000 0.431 6 c N 0.584 119.171 118.600 -0.022 0.000 2.457 6 c HA -0.025 4.545 4.570 -0.001 0.000 0.278 6 c C 2.559 176.647 174.090 -0.003 0.000 1.309 6 c CA 0.815 57.144 56.329 -0.001 0.000 1.735 6 c CB -0.728 41.793 42.510 0.019 0.000 1.992 6 c HN 0.672 nan 8.230 nan 0.000 0.493 7 E N 0.727 120.934 120.200 0.012 0.000 2.110 7 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 7 E C 2.031 178.716 176.600 0.143 0.000 0.988 7 E CA 1.153 57.604 56.400 0.085 0.000 0.804 7 E CB -0.204 29.554 29.700 0.097 0.000 0.745 7 E HN 0.524 nan 8.360 nan 0.000 0.458 8 L N 0.816 122.049 121.223 0.017 0.000 2.109 8 L HA 0.046 4.385 4.340 -0.001 0.000 0.207 8 L C 2.328 179.078 176.870 -0.199 0.000 1.086 8 L CA 1.901 56.580 54.840 -0.269 0.000 0.760 8 L CB -0.626 41.068 42.059 -0.608 0.000 0.910 8 L HN 0.197 nan 8.230 nan 0.000 0.437 9 A N -0.203 122.546 122.820 -0.119 0.000 1.883 9 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 9 A C 2.456 180.028 177.584 -0.021 0.000 1.186 9 A CA 2.081 54.093 52.037 -0.042 0.000 0.624 9 A CB -1.228 17.779 19.000 0.011 0.000 0.822 9 A HN 0.569 nan 8.150 nan 0.000 0.444 10 A N -0.405 122.413 122.820 -0.004 0.000 1.898 10 A HA 0.205 4.525 4.320 -0.001 0.000 0.216 10 A C 2.505 180.099 177.584 0.018 0.000 1.181 10 A CA 2.027 54.071 52.037 0.013 0.000 0.620 10 A CB -0.980 18.037 19.000 0.028 0.000 0.819 10 A HN 1.077 nan 8.150 nan 0.000 0.442 11 A N -0.578 122.259 122.820 0.029 0.000 1.930 11 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 11 A C 2.235 179.862 177.584 0.073 0.000 1.175 11 A CA 1.737 53.822 52.037 0.080 0.000 0.627 11 A CB -0.513 18.534 19.000 0.078 0.000 0.815 11 A HN 0.525 nan 8.150 nan 0.000 0.443 12 M N -1.000 118.558 119.600 -0.069 0.000 2.229 12 M HA -0.086 4.394 4.480 -0.001 0.000 0.264 12 M C 2.219 178.474 176.300 -0.074 0.000 1.063 12 M CA 1.223 56.454 55.300 -0.115 0.000 1.114 12 M CB -0.158 32.337 32.600 -0.175 0.000 1.387 12 M HN 0.249 nan 8.290 nan 0.000 0.420 13 K N 0.864 121.241 120.400 -0.038 0.000 2.057 13 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 13 K C 1.945 178.519 176.600 -0.043 0.000 1.050 13 K CA 1.400 57.671 56.287 -0.026 0.000 0.935 13 K CB -0.207 32.291 32.500 -0.003 0.000 0.715 13 K HN 0.259 nan 8.250 nan 0.000 0.439 14 R N -0.446 120.025 120.500 -0.047 0.000 2.189 14 R HA -0.077 4.263 4.340 -0.001 0.000 0.218 14 R C 1.256 177.415 176.300 -0.235 0.000 1.074 14 R CA 0.969 56.999 56.100 -0.117 0.000 0.991 14 R CB -0.013 30.219 30.300 -0.114 0.000 0.883 14 R HN 0.270 nan 8.270 nan 0.000 0.457 15 H N -0.935 118.062 119.070 -0.123 0.000 2.517 15 H HA 0.141 4.696 4.556 -0.001 0.000 0.282 15 H C 0.530 175.740 175.328 -0.196 0.000 1.023 15 H CA 0.692 56.644 56.048 -0.160 0.000 1.169 15 H CB 0.830 30.471 29.762 -0.202 0.000 1.454 15 H HN 0.506 nan 8.280 nan 0.000 0.556 16 G N 1.455 110.199 108.800 -0.093 0.000 2.221 16 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.265 16 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.265 16 G C 0.945 175.757 174.900 -0.146 0.000 1.041 16 G CA 0.394 45.443 45.100 -0.085 0.000 0.807 16 G HN 0.439 nan 8.290 nan 0.000 0.502 17 L N -0.679 120.401 121.223 -0.238 0.000 2.354 17 L HA 0.178 4.518 4.340 -0.001 0.000 0.212 17 L C 1.350 178.140 176.870 -0.132 0.000 1.091 17 L CA 0.170 54.734 54.840 -0.460 0.000 0.828 17 L CB 0.080 41.629 42.059 -0.849 0.000 0.973 17 L HN 0.274 nan 8.230 nan 0.000 0.461 18 D N 1.555 121.955 120.400 -0.001 0.000 2.389 18 D HA -0.098 4.542 4.640 -0.001 0.000 0.263 18 D C 0.448 176.849 176.300 0.168 0.000 1.255 18 D CA 0.667 54.741 54.000 0.123 0.000 0.914 18 D CB -0.021 40.827 40.800 0.080 0.000 1.116 18 D HN 0.080 nan 8.370 nan 0.000 0.502 19 N N 2.617 121.474 118.700 0.261 0.000 2.776 19 N HA -0.293 4.447 4.740 -0.001 0.000 0.249 19 N C -1.048 174.609 175.510 0.245 0.000 1.111 19 N CA 0.232 53.419 53.050 0.228 0.000 0.711 19 N CB -1.481 37.083 38.487 0.128 0.000 1.065 19 N HN 0.543 nan 8.380 nan 0.000 0.556 20 Y N 2.069 122.501 120.300 0.221 0.000 2.480 20 Y HA 0.175 4.727 4.550 0.003 0.000 0.341 20 Y C 1.055 177.129 175.900 0.290 0.000 1.031 20 Y CA 0.120 58.325 58.100 0.174 0.000 1.295 20 Y CB 0.476 38.970 38.460 0.057 0.000 1.162 20 Y HN 0.062 nan 8.280 nan 0.000 0.523 21 R N 4.355 124.686 120.500 -0.282 0.000 3.516 21 R HA -0.201 4.138 4.340 -0.001 0.000 0.271 21 R C 0.944 177.232 176.300 -0.020 0.000 1.098 21 R CA 0.930 56.928 56.100 -0.171 0.000 0.732 21 R CB -2.215 27.983 30.300 -0.170 0.000 1.152 21 R HN 1.463 nan 8.270 nan 0.000 0.455 22 G N -1.715 107.067 108.800 -0.030 0.000 2.159 22 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.256 22 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.256 22 G C -0.322 174.452 174.900 -0.210 0.000 0.977 22 G CA 0.452 45.470 45.100 -0.137 0.000 0.652 22 G HN 0.376 nan 8.290 nan 0.000 0.531 23 Y N 2.144 122.540 120.300 0.160 0.000 2.417 23 Y HA 0.547 5.097 4.550 0.001 0.000 0.336 23 Y C 1.073 177.130 175.900 0.262 0.000 0.961 23 Y CA -0.445 57.739 58.100 0.141 0.000 1.215 23 Y CB 1.231 39.679 38.460 -0.019 0.000 1.120 23 Y HN 0.389 nan 8.280 nan 0.000 0.499 24 S N 2.314 118.188 115.700 0.290 0.000 2.573 24 S HA -0.034 4.436 4.470 -0.001 0.000 0.277 24 S C 1.258 176.070 174.600 0.353 0.000 1.346 24 S CA -0.699 57.664 58.200 0.270 0.000 1.034 24 S CB 0.764 64.074 63.200 0.183 0.000 0.879 24 S HN 0.777 nan 8.310 nan 0.000 0.528 25 L N 3.386 124.804 121.223 0.325 0.000 2.089 25 L HA -0.013 4.327 4.340 -0.001 0.000 0.213 25 L C 2.436 179.482 176.870 0.295 0.000 1.079 25 L CA 2.534 57.574 54.840 0.332 0.000 0.758 25 L CB -1.478 40.695 42.059 0.190 0.000 0.891 25 L HN 1.020 nan 8.230 nan 0.000 0.433 26 G N -1.122 107.827 108.800 0.248 0.000 2.462 26 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.220 26 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.220 26 G C 1.494 176.532 174.900 0.229 0.000 1.121 26 G CA 0.834 46.094 45.100 0.267 0.000 0.758 26 G HN 0.480 nan 8.290 nan 0.000 0.559 27 N N 0.121 118.928 118.700 0.178 0.000 2.142 27 N HA -0.089 4.650 4.740 -0.001 0.000 0.186 27 N C 1.961 177.393 175.510 -0.129 0.000 1.023 27 N CA 1.051 54.155 53.050 0.089 0.000 0.852 27 N CB -0.287 38.200 38.487 0.001 0.000 0.998 27 N HN 0.584 nan 8.380 nan 0.000 0.424 28 W N 1.110 122.384 121.300 -0.042 0.000 2.388 28 W HA -0.014 4.644 4.660 -0.003 0.000 0.294 28 W C 2.282 178.693 176.519 -0.180 0.000 1.212 28 W CA 0.068 57.295 57.345 -0.197 0.000 1.271 28 W CB -0.641 28.701 29.460 -0.197 0.000 1.126 28 W HN -0.187 nan 8.180 nan 0.000 0.535 29 V N -0.602 119.375 119.914 0.105 0.000 2.453 29 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 29 V C 2.155 178.169 176.094 -0.132 0.000 1.048 29 V CA 1.678 63.999 62.300 0.034 0.000 1.049 29 V CB -1.036 30.852 31.823 0.109 0.000 0.672 29 V HN 0.412 nan 8.190 nan 0.000 0.457 30 c N 0.462 118.875 118.600 -0.312 0.000 2.453 30 c HA -0.068 4.502 4.570 -0.001 0.000 0.277 30 c C 3.116 177.012 174.090 -0.324 0.000 1.262 30 c CA 0.857 56.757 56.329 -0.716 0.000 1.718 30 c CB -1.162 41.094 42.510 -0.422 0.000 2.031 30 c HN 0.575 nan 8.230 nan 0.000 0.480 31 A N 0.494 123.248 122.820 -0.110 0.000 1.908 31 A HA 0.014 4.334 4.320 -0.001 0.000 0.218 31 A C 2.474 179.947 177.584 -0.185 0.000 1.181 31 A CA 2.472 54.450 52.037 -0.098 0.000 0.627 31 A CB -1.209 17.576 19.000 -0.358 0.000 0.818 31 A HN 0.884 nan 8.150 nan 0.000 0.445 32 A N -0.218 122.494 122.820 -0.180 0.000 1.933 32 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 32 A C 2.052 179.513 177.584 -0.206 0.000 1.175 32 A CA 2.357 54.330 52.037 -0.106 0.000 0.628 32 A CB -0.407 18.609 19.000 0.028 0.000 0.814 32 A HN 0.503 nan 8.150 nan 0.000 0.444 33 K N -0.459 119.657 120.400 -0.473 0.000 2.009 33 K HA -0.113 4.207 4.320 -0.001 0.000 0.210 33 K C 1.194 177.284 176.600 -0.851 0.000 1.049 33 K CA 1.964 57.570 56.287 -1.134 0.000 0.929 33 K CB -0.634 30.876 32.500 -1.650 0.000 0.714 33 K HN 0.366 nan 8.250 nan 0.000 0.440 34 F N 0.876 120.615 119.950 -0.351 0.000 2.743 34 F HA 0.173 4.699 4.527 -0.002 0.000 0.297 34 F C 2.010 177.740 175.800 -0.117 0.000 1.131 34 F CA 0.363 58.238 58.000 -0.208 0.000 1.426 34 F CB 0.136 39.037 39.000 -0.165 0.000 1.116 34 F HN 0.080 nan 8.300 nan 0.000 0.583 35 E N -0.310 119.905 120.200 0.025 0.000 2.075 35 E HA -0.022 4.327 4.350 -0.001 0.000 0.190 35 E C 1.941 178.553 176.600 0.019 0.000 0.969 35 E CA 1.531 57.965 56.400 0.057 0.000 0.815 35 E CB -0.172 29.561 29.700 0.054 0.000 0.776 35 E HN 0.360 nan 8.360 nan 0.000 0.457 36 S N -0.585 115.091 115.700 -0.040 0.000 2.787 36 S HA 0.102 4.572 4.470 -0.001 0.000 0.255 36 S C 0.413 174.967 174.600 -0.076 0.000 1.051 36 S CA 0.071 58.256 58.200 -0.025 0.000 1.124 36 S CB 0.271 63.482 63.200 0.019 0.000 1.104 36 S HN 0.063 nan 8.310 nan 0.000 0.623 37 N N 1.261 119.825 118.700 -0.228 0.000 2.740 37 N HA -0.211 4.529 4.740 -0.001 0.000 0.248 37 N C -0.485 174.881 175.510 -0.239 0.000 1.062 37 N CA 0.852 53.660 53.050 -0.403 0.000 0.704 37 N CB -2.369 35.981 38.487 -0.228 0.000 0.968 37 N HN 0.536 nan 8.380 nan 0.000 0.547 38 F N -3.627 116.286 119.950 -0.061 0.000 2.953 38 F HA -0.262 4.265 4.527 -0.001 0.000 0.292 38 F C 0.857 176.719 175.800 0.103 0.000 0.747 38 F CA 0.529 58.535 58.000 0.010 0.000 1.222 38 F CB -2.050 36.988 39.000 0.065 0.000 1.457 38 F HN 0.400 nan 8.300 nan 0.000 0.383 39 N N 1.019 119.842 118.700 0.206 0.000 2.426 39 N HA 0.245 4.984 4.740 -0.001 0.000 0.257 39 N C 1.261 176.861 175.510 0.149 0.000 1.002 39 N CA 0.799 53.948 53.050 0.166 0.000 0.942 39 N CB 1.256 39.799 38.487 0.093 0.000 1.112 39 N HN 0.259 nan 8.380 nan 0.000 0.499 40 T N 0.398 115.062 114.554 0.184 0.000 3.035 40 T HA -0.050 4.299 4.350 -0.001 0.000 0.268 40 T C 1.043 175.810 174.700 0.112 0.000 1.109 40 T CA 0.899 63.090 62.100 0.151 0.000 1.119 40 T CB 0.158 69.142 68.868 0.193 0.000 0.900 40 T HN 0.365 nan 8.240 nan 0.000 0.503 41 Q N 0.828 120.687 119.800 0.099 0.000 2.356 41 Q HA 0.468 4.808 4.340 -0.001 0.000 0.205 41 Q C 1.114 177.157 176.000 0.072 0.000 0.901 41 Q CA 0.173 56.026 55.803 0.083 0.000 0.938 41 Q CB -0.093 28.683 28.738 0.065 0.000 1.081 41 Q HN 0.718 nan 8.270 nan 0.000 0.517 42 A N 2.074 124.934 122.820 0.065 0.000 2.561 42 A HA 0.294 4.613 4.320 -0.001 0.000 0.234 42 A C 0.443 178.038 177.584 0.019 0.000 1.055 42 A CA 0.763 52.824 52.037 0.039 0.000 0.756 42 A CB 0.025 19.047 19.000 0.037 0.000 0.986 42 A HN 0.265 nan 8.150 nan 0.000 0.505 43 T N -0.369 114.164 114.554 -0.034 0.000 3.105 43 T HA 0.548 4.897 4.350 -0.001 0.000 0.321 43 T C -1.104 173.516 174.700 -0.135 0.000 1.135 43 T CA -0.787 61.225 62.100 -0.145 0.000 1.053 43 T CB 1.189 69.935 68.868 -0.203 0.000 1.133 43 T HN 0.844 nan 8.240 nan 0.000 0.463 44 N N 1.216 119.818 118.700 -0.164 0.000 2.352 44 N HA 0.464 5.203 4.740 -0.001 0.000 0.291 44 N C -0.888 174.553 175.510 -0.115 0.000 1.040 44 N CA -0.767 52.225 53.050 -0.097 0.000 0.864 44 N CB 2.111 40.576 38.487 -0.038 0.000 1.440 44 N HN 0.757 nan 8.380 nan 0.000 0.483 45 R N 2.942 123.391 120.500 -0.084 0.000 2.234 45 R HA 0.327 4.666 4.340 -0.001 0.000 0.324 45 R C -0.426 175.858 176.300 -0.026 0.000 1.054 45 R CA -0.466 55.596 56.100 -0.064 0.000 0.912 45 R CB 0.142 30.414 30.300 -0.047 0.000 1.030 45 R HN 0.612 nan 8.270 nan 0.000 0.455 46 N N 1.387 120.080 118.700 -0.011 0.000 2.408 46 N HA -0.007 4.733 4.740 -0.001 0.000 0.260 46 N C 0.807 176.322 175.510 0.009 0.000 1.242 46 N CA 0.198 53.254 53.050 0.010 0.000 0.959 46 N CB 1.163 39.669 38.487 0.032 0.000 1.201 46 N HN 0.690 nan 8.380 nan 0.000 0.511 47 T N -3.246 111.317 114.554 0.014 0.000 3.072 47 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 47 T C 0.541 175.246 174.700 0.009 0.000 1.127 47 T CA 0.893 63.000 62.100 0.011 0.000 1.107 47 T CB -0.391 68.485 68.868 0.014 0.000 0.910 47 T HN 0.636 nan 8.240 nan 0.000 0.513 48 D N -0.277 120.130 120.400 0.012 0.000 2.427 48 D HA 0.410 5.050 4.640 -0.001 0.000 0.224 48 D C 1.474 177.770 176.300 -0.007 0.000 1.157 48 D CA 0.040 54.043 54.000 0.004 0.000 0.828 48 D CB -0.385 40.421 40.800 0.010 0.000 0.974 48 D HN 0.351 nan 8.370 nan 0.000 0.498 49 G N 0.026 108.824 108.800 -0.004 0.000 2.199 49 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.254 49 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.254 49 G C 0.552 175.451 174.900 -0.001 0.000 0.982 49 G CA 0.436 45.533 45.100 -0.007 0.000 0.632 49 G HN 0.880 nan 8.290 nan 0.000 0.529 50 S N -0.623 115.078 115.700 0.002 0.000 2.681 50 S HA 0.814 5.283 4.470 -0.001 0.000 0.270 50 S C -0.117 174.501 174.600 0.031 0.000 1.209 50 S CA 0.633 58.846 58.200 0.023 0.000 0.988 50 S CB 2.262 65.472 63.200 0.017 0.000 1.006 50 S HN 0.800 nan 8.310 nan 0.000 0.558 51 T N 1.322 115.917 114.554 0.068 0.000 2.952 51 T HA 0.417 4.766 4.350 -0.001 0.000 0.305 51 T C -1.839 172.832 174.700 -0.048 0.000 1.064 51 T CA -0.764 61.294 62.100 -0.070 0.000 1.008 51 T CB 1.446 70.156 68.868 -0.264 0.000 1.078 51 T HN 0.636 nan 8.240 nan 0.000 0.459 52 D N 1.942 122.269 120.400 -0.122 0.000 2.225 52 D HA 0.379 5.019 4.640 -0.001 0.000 0.248 52 D C -0.836 175.392 176.300 -0.119 0.000 1.096 52 D CA 0.068 54.081 54.000 0.022 0.000 0.863 52 D CB 0.993 41.830 40.800 0.061 0.000 1.156 52 D HN 0.401 nan 8.370 nan 0.000 0.450 53 Y N 0.260 120.621 120.300 0.100 0.000 2.446 53 Y HA 0.518 5.067 4.550 -0.001 0.000 0.345 53 Y C 1.111 177.058 175.900 0.080 0.000 0.984 53 Y CA -0.548 57.600 58.100 0.081 0.000 1.058 53 Y CB 2.130 40.634 38.460 0.074 0.000 1.220 53 Y HN 0.639 nan 8.280 nan 0.000 0.455 54 G N 1.598 110.525 108.800 0.212 0.000 2.757 54 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.638 54 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.638 54 G C 0.513 175.472 174.900 0.099 0.000 1.344 54 G CA -0.282 44.903 45.100 0.142 0.000 0.855 54 G HN 0.946 nan 8.290 nan 0.000 0.537 55 I N -0.502 120.107 120.570 0.066 0.000 2.623 55 I HA -0.024 4.146 4.170 -0.001 0.000 0.261 55 I C 1.570 177.691 176.117 0.006 0.000 1.204 55 I CA 1.454 62.774 61.300 0.033 0.000 1.444 55 I CB -0.175 37.815 38.000 -0.018 0.000 1.094 55 I HN 0.368 nan 8.210 nan 0.000 0.451 56 L N 0.682 121.928 121.223 0.039 0.000 3.168 56 L HA 0.212 4.551 4.340 -0.001 0.000 0.277 56 L C -0.146 176.877 176.870 0.256 0.000 1.245 56 L CA -0.351 54.522 54.840 0.055 0.000 1.035 56 L CB 0.294 42.352 42.059 -0.001 0.000 1.399 56 L HN 0.138 nan 8.230 nan 0.000 0.580 57 Q N 1.589 121.503 119.800 0.190 0.000 2.417 57 Q HA -0.179 4.161 4.340 -0.001 0.000 0.368 57 Q C -0.243 175.911 176.000 0.258 0.000 1.359 57 Q CA 1.161 57.086 55.803 0.203 0.000 1.122 57 Q CB -1.318 27.525 28.738 0.176 0.000 1.295 57 Q HN 0.517 nan 8.270 nan 0.000 0.337 58 I N 1.278 122.005 120.570 0.262 0.000 2.337 58 I HA 0.082 4.252 4.170 -0.001 0.000 0.291 58 I C 1.306 177.630 176.117 0.346 0.000 1.046 58 I CA -0.180 61.266 61.300 0.243 0.000 1.324 58 I CB 0.656 38.769 38.000 0.188 0.000 1.409 58 I HN 0.268 nan 8.210 nan 0.000 0.494 59 N N 3.877 122.806 118.700 0.381 0.000 2.454 59 N HA -0.076 4.664 4.740 -0.001 0.000 0.260 59 N C 1.195 176.951 175.510 0.409 0.000 1.218 59 N CA -0.059 53.234 53.050 0.404 0.000 0.904 59 N CB 0.795 39.538 38.487 0.428 0.000 1.065 59 N HN 0.731 nan 8.380 nan 0.000 0.462 60 S N 3.258 119.146 115.700 0.312 0.000 2.607 60 S HA -0.059 4.411 4.470 -0.001 0.000 0.224 60 S C 1.661 176.265 174.600 0.005 0.000 0.969 60 S CA 0.155 58.474 58.200 0.199 0.000 0.927 60 S CB 0.075 63.445 63.200 0.284 0.000 0.772 60 S HN 0.708 nan 8.310 nan 0.000 0.533 61 R N -0.439 120.016 120.500 -0.074 0.000 2.161 61 R HA 0.112 4.451 4.340 -0.001 0.000 0.213 61 R C 0.719 176.550 176.300 -0.782 0.000 1.055 61 R CA 1.292 57.118 56.100 -0.457 0.000 0.996 61 R CB 0.003 29.963 30.300 -0.567 0.000 0.901 61 R HN 0.629 nan 8.270 nan 0.000 0.456 62 W N -3.144 117.976 121.300 -0.301 0.000 2.413 62 W HA 0.304 4.964 4.660 0.000 0.000 0.288 62 W C 0.596 176.565 176.519 -0.917 0.000 0.958 62 W CA -0.880 56.061 57.345 -0.672 0.000 1.333 62 W CB -0.017 28.858 29.460 -0.974 0.000 1.002 62 W HN -0.007 nan 8.180 nan 0.000 0.562 63 W N 0.213 121.618 121.300 0.176 0.000 2.842 63 W HA 0.309 4.968 4.660 -0.002 0.000 0.267 63 W C 0.889 177.435 176.519 0.044 0.000 1.219 63 W CA 0.228 57.635 57.345 0.103 0.000 1.458 63 W CB -0.094 29.422 29.460 0.094 0.000 1.006 63 W HN -0.257 nan 8.180 nan 0.000 0.603 64 c N -0.729 117.970 118.600 0.166 0.000 3.236 64 c HA 0.725 5.294 4.570 -0.001 0.000 0.312 64 c C -0.799 173.276 174.090 -0.025 0.000 1.374 64 c CA -1.258 55.103 56.329 0.054 0.000 1.455 64 c CB 1.098 43.617 42.510 0.016 0.000 1.834 64 c HN 0.158 nan 8.230 nan 0.000 0.460 65 N N 0.379 119.041 118.700 -0.063 0.000 2.372 65 N HA 0.551 5.290 4.740 -0.001 0.000 0.285 65 N C -0.196 175.252 175.510 -0.104 0.000 1.008 65 N CA -0.151 52.856 53.050 -0.073 0.000 0.880 65 N CB 1.354 39.807 38.487 -0.057 0.000 1.239 65 N HN 0.858 nan 8.380 nan 0.000 0.484 66 D N 1.994 122.348 120.400 -0.078 0.000 2.500 66 D HA 0.198 4.837 4.640 -0.001 0.000 0.217 66 D C 1.107 177.398 176.300 -0.014 0.000 1.159 66 D CA 0.229 54.192 54.000 -0.062 0.000 0.828 66 D CB -0.330 40.474 40.800 0.007 0.000 1.039 66 D HN 0.734 nan 8.370 nan 0.000 0.512 67 G N 1.542 110.327 108.800 -0.025 0.000 2.196 67 G HA2 -0.419 3.540 3.960 -0.001 0.000 0.268 67 G HA3 -0.419 3.540 3.960 -0.001 0.000 0.268 67 G C 1.030 175.924 174.900 -0.010 0.000 0.975 67 G CA 0.519 45.606 45.100 -0.020 0.000 0.648 67 G HN 0.524 nan 8.290 nan 0.000 0.538 68 R N 0.256 120.759 120.500 0.006 0.000 2.468 68 R HA 0.273 4.612 4.340 -0.001 0.000 0.280 68 R C -0.321 175.976 176.300 -0.004 0.000 0.963 68 R CA 0.670 56.777 56.100 0.011 0.000 1.083 68 R CB 0.373 30.697 30.300 0.040 0.000 1.200 68 R HN 0.301 nan 8.270 nan 0.000 0.541 69 T N 1.516 116.054 114.554 -0.026 0.000 2.792 69 T HA 0.299 4.648 4.350 -0.001 0.000 0.280 69 T C -2.092 172.556 174.700 -0.086 0.000 0.990 69 T CA -1.427 60.638 62.100 -0.058 0.000 0.960 69 T CB 2.117 70.938 68.868 -0.078 0.000 0.939 69 T HN -0.018 nan 8.240 nan 0.000 0.439 70 P HA -0.096 nan 4.420 nan 0.000 0.220 70 P C 1.056 178.286 177.300 -0.117 0.000 0.963 70 P CA 0.730 63.776 63.100 -0.090 0.000 1.015 70 P CB -0.076 31.572 31.700 -0.086 0.000 0.609 71 G N -0.397 108.314 108.800 -0.147 0.000 3.458 71 G HA2 0.253 4.213 3.960 -0.001 0.000 0.256 71 G HA3 0.253 4.213 3.960 -0.001 0.000 0.256 71 G C 0.044 174.782 174.900 -0.269 0.000 0.938 71 G CA -0.021 44.977 45.100 -0.170 0.000 1.890 71 G HN 0.349 nan 8.290 nan 0.000 0.639 72 S N 0.623 116.175 115.700 -0.247 0.000 2.565 72 S HA 0.487 4.956 4.470 -0.001 0.000 0.276 72 S C 0.491 174.923 174.600 -0.279 0.000 1.326 72 S CA -0.611 57.400 58.200 -0.315 0.000 1.045 72 S CB 0.869 63.941 63.200 -0.214 0.000 0.918 72 S HN 0.399 nan 8.310 nan 0.000 0.505 73 R N 2.845 123.132 120.500 -0.354 0.000 2.674 73 R HA 0.351 4.690 4.340 -0.001 0.000 0.266 73 R C -0.208 175.994 176.300 -0.163 0.000 1.016 73 R CA -0.547 55.423 56.100 -0.217 0.000 1.062 73 R CB 0.454 30.659 30.300 -0.158 0.000 1.142 73 R HN 0.884 nan 8.270 nan 0.000 0.517 74 N N 1.700 120.341 118.700 -0.098 0.000 2.672 74 N HA 0.025 4.764 4.740 -0.001 0.000 0.295 74 N C 0.298 175.803 175.510 -0.008 0.000 1.924 74 N CA -0.076 52.946 53.050 -0.047 0.000 0.851 74 N CB 0.422 38.888 38.487 -0.035 0.000 1.281 74 N HN 0.148 nan 8.380 nan 0.000 0.494 75 L N 0.215 121.415 121.223 -0.039 0.000 2.081 75 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 75 L C 2.010 178.974 176.870 0.157 0.000 1.080 75 L CA 1.442 56.296 54.840 0.023 0.000 0.754 75 L CB -1.112 40.877 42.059 -0.116 0.000 0.893 75 L HN 0.589 nan 8.230 nan 0.000 0.433 76 c N -0.604 118.138 118.600 0.236 0.000 2.576 76 c HA 0.110 4.679 4.570 -0.001 0.000 0.267 76 c C 0.985 175.141 174.090 0.110 0.000 1.364 76 c CA -0.443 56.012 56.329 0.210 0.000 1.723 76 c CB -1.727 40.934 42.510 0.252 0.000 1.778 76 c HN 0.674 nan 8.230 nan 0.000 0.572 77 N N 0.903 119.649 118.700 0.078 0.000 2.714 77 N HA -0.179 4.560 4.740 -0.001 0.000 0.253 77 N C -0.665 174.861 175.510 0.028 0.000 1.024 77 N CA 1.296 54.370 53.050 0.039 0.000 0.726 77 N CB -1.374 37.134 38.487 0.036 0.000 0.908 77 N HN 0.805 nan 8.380 nan 0.000 0.542 78 I N -4.908 115.676 120.570 0.023 0.000 3.006 78 I HA 0.718 4.887 4.170 -0.001 0.000 0.306 78 I C -2.759 173.342 176.117 -0.027 0.000 1.250 78 I CA -2.465 58.837 61.300 0.002 0.000 0.996 78 I CB 2.967 40.973 38.000 0.010 0.000 1.261 78 I HN -0.274 nan 8.210 nan 0.000 0.442 79 P HA 0.174 nan 4.420 nan 0.000 0.281 79 P C 0.539 177.757 177.300 -0.137 0.000 1.252 79 P CA -0.144 62.908 63.100 -0.080 0.000 0.778 79 P CB 1.410 33.074 31.700 -0.060 0.000 0.895 80 c N 2.178 120.628 118.600 -0.250 0.000 2.400 80 c HA -0.136 4.433 4.570 -0.001 0.000 0.291 80 c C 2.884 176.732 174.090 -0.403 0.000 1.372 80 c CA 1.811 57.852 56.329 -0.482 0.000 1.800 80 c CB -2.011 39.843 42.510 -1.093 0.000 1.869 80 c HN 0.703 nan 8.230 nan 0.000 0.533 81 S N 1.623 117.186 115.700 -0.229 0.000 2.419 81 S HA -0.070 4.399 4.470 -0.001 0.000 0.233 81 S C 1.893 176.466 174.600 -0.044 0.000 1.016 81 S CA 1.214 59.356 58.200 -0.096 0.000 0.974 81 S CB -0.458 62.713 63.200 -0.048 0.000 0.786 81 S HN 0.654 nan 8.310 nan 0.000 0.492 82 A N 1.308 124.098 122.820 -0.051 0.000 2.172 82 A HA 0.293 4.612 4.320 -0.001 0.000 0.216 82 A C 2.036 179.616 177.584 -0.006 0.000 1.154 82 A CA 0.737 52.762 52.037 -0.021 0.000 0.701 82 A CB -0.665 18.323 19.000 -0.020 0.000 0.789 82 A HN 0.589 nan 8.150 nan 0.000 0.465 83 L N -0.969 120.251 121.223 -0.005 0.000 2.558 83 L HA 0.171 4.511 4.340 -0.001 0.000 0.225 83 L C 0.089 177.002 176.870 0.071 0.000 1.128 83 L CA 0.110 54.972 54.840 0.036 0.000 0.868 83 L CB -0.061 42.039 42.059 0.069 0.000 1.006 83 L HN 0.259 nan 8.230 nan 0.000 0.454 84 L N 0.888 122.154 121.223 0.072 0.000 2.494 84 L HA 0.300 4.640 4.340 -0.001 0.000 0.251 84 L C -0.017 176.891 176.870 0.065 0.000 1.119 84 L CA -0.177 54.719 54.840 0.093 0.000 1.026 84 L CB 0.079 42.212 42.059 0.123 0.000 1.370 84 L HN 0.125 nan 8.230 nan 0.000 0.426 85 S N -1.866 113.870 115.700 0.060 0.000 2.596 85 S HA 0.309 4.778 4.470 -0.001 0.000 0.270 85 S C 0.672 175.314 174.600 0.070 0.000 1.155 85 S CA -0.140 58.090 58.200 0.051 0.000 0.827 85 S CB 1.728 64.949 63.200 0.035 0.000 1.130 85 S HN 0.324 nan 8.310 nan 0.000 0.467 86 S N -0.493 115.244 115.700 0.062 0.000 2.481 86 S HA 0.016 4.486 4.470 -0.001 0.000 0.231 86 S C 0.245 174.921 174.600 0.127 0.000 0.996 86 S CA 0.992 59.241 58.200 0.082 0.000 0.942 86 S CB -0.727 62.480 63.200 0.012 0.000 0.768 86 S HN 0.828 nan 8.310 nan 0.000 0.520 87 D N 1.641 122.089 120.400 0.080 0.000 2.347 87 D HA 0.272 4.911 4.640 -0.001 0.000 0.235 87 D C 1.078 177.381 176.300 0.005 0.000 1.149 87 D CA -0.549 53.492 54.000 0.068 0.000 0.850 87 D CB 0.613 41.444 40.800 0.052 0.000 1.061 87 D HN 0.402 nan 8.370 nan 0.000 0.487 88 I N 0.668 121.189 120.570 -0.081 0.000 3.444 88 I HA -0.022 4.148 4.170 -0.001 0.000 0.287 88 I C 1.210 177.130 176.117 -0.328 0.000 1.302 88 I CA -0.038 61.124 61.300 -0.231 0.000 1.368 88 I CB -0.380 37.393 38.000 -0.378 0.000 1.048 88 I HN 0.183 nan 8.210 nan 0.000 0.487 89 T N 2.189 116.594 114.554 -0.248 0.000 2.620 89 T HA -0.292 4.058 4.350 -0.001 0.000 0.267 89 T C 2.123 176.762 174.700 -0.103 0.000 1.044 89 T CA 2.434 64.456 62.100 -0.131 0.000 1.161 89 T CB -0.330 68.566 68.868 0.048 0.000 0.862 89 T HN 0.674 nan 8.240 nan 0.000 0.438 90 A N 0.714 123.494 122.820 -0.067 0.000 1.930 90 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 90 A C 2.645 180.192 177.584 -0.062 0.000 1.175 90 A CA 1.905 53.915 52.037 -0.045 0.000 0.627 90 A CB -0.864 18.124 19.000 -0.020 0.000 0.815 90 A HN 0.425 nan 8.150 nan 0.000 0.443 91 S N -0.574 115.077 115.700 -0.083 0.000 2.368 91 S HA -0.127 4.342 4.470 -0.001 0.000 0.225 91 S C 1.924 176.441 174.600 -0.138 0.000 1.030 91 S CA 1.488 59.640 58.200 -0.080 0.000 0.999 91 S CB -0.362 62.787 63.200 -0.086 0.000 0.844 91 S HN 0.352 nan 8.310 nan 0.000 0.459 92 V N 2.667 122.444 119.914 -0.228 0.000 2.307 92 V HA -0.148 3.972 4.120 -0.001 0.000 0.245 92 V C 2.095 178.032 176.094 -0.261 0.000 1.045 92 V CA 1.558 63.672 62.300 -0.310 0.000 1.024 92 V CB -0.827 30.767 31.823 -0.381 0.000 0.651 92 V HN 0.408 nan 8.190 nan 0.000 0.449 93 N N -0.402 118.195 118.700 -0.172 0.000 2.104 93 N HA -0.204 4.535 4.740 -0.001 0.000 0.190 93 N C 1.835 177.290 175.510 -0.092 0.000 1.024 93 N CA 1.855 54.830 53.050 -0.124 0.000 0.853 93 N CB -0.922 37.530 38.487 -0.059 0.000 1.008 93 N HN 0.566 nan 8.380 nan 0.000 0.424 94 c N 0.608 119.171 118.600 -0.062 0.000 2.457 94 c HA 0.239 4.809 4.570 -0.001 0.000 0.278 94 c C 2.703 176.744 174.090 -0.082 0.000 1.309 94 c CA 0.760 57.072 56.329 -0.028 0.000 1.735 94 c CB -1.217 41.304 42.510 0.018 0.000 1.992 94 c HN 0.462 nan 8.230 nan 0.000 0.493 95 A N 0.373 123.158 122.820 -0.058 0.000 1.933 95 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 95 A C 2.205 179.804 177.584 0.024 0.000 1.175 95 A CA 1.742 53.827 52.037 0.080 0.000 0.628 95 A CB -0.540 18.475 19.000 0.025 0.000 0.814 95 A HN 0.746 nan 8.150 nan 0.000 0.444 96 K N -0.356 119.923 120.400 -0.201 0.000 2.057 96 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 96 K C 2.205 178.842 176.600 0.061 0.000 1.049 96 K CA 1.661 57.784 56.287 -0.274 0.000 0.931 96 K CB -0.140 31.981 32.500 -0.632 0.000 0.714 96 K HN 0.532 nan 8.250 nan 0.000 0.440 97 K N 1.435 121.848 120.400 0.022 0.000 2.002 97 K HA -0.144 4.175 4.320 -0.001 0.000 0.209 97 K C 2.005 178.627 176.600 0.037 0.000 1.048 97 K CA 1.362 57.698 56.287 0.081 0.000 0.930 97 K CB -0.139 32.422 32.500 0.102 0.000 0.714 97 K HN 0.016 nan 8.250 nan 0.000 0.438 98 I N 0.583 121.047 120.570 -0.175 0.000 2.118 98 I HA -0.282 3.887 4.170 -0.001 0.000 0.241 98 I C 2.263 178.283 176.117 -0.161 0.000 1.070 98 I CA 1.220 62.248 61.300 -0.453 0.000 1.327 98 I CB -0.253 37.218 38.000 -0.881 0.000 1.034 98 I HN 0.106 nan 8.210 nan 0.000 0.405 99 V N -0.244 119.715 119.914 0.075 0.000 3.305 99 V HA -0.126 3.994 4.120 -0.001 0.000 0.269 99 V C 2.022 178.238 176.094 0.203 0.000 1.157 99 V CA 1.571 63.977 62.300 0.176 0.000 1.157 99 V CB -0.141 31.934 31.823 0.419 0.000 0.772 99 V HN 0.349 nan 8.190 nan 0.000 0.498 100 S N -0.253 115.564 115.700 0.194 0.000 2.603 100 S HA 0.019 4.489 4.470 -0.001 0.000 0.220 100 S C 0.678 175.340 174.600 0.104 0.000 0.967 100 S CA 0.204 58.503 58.200 0.166 0.000 0.920 100 S CB -0.178 63.128 63.200 0.176 0.000 0.773 100 S HN 0.843 nan 8.310 nan 0.000 0.529 101 D N 0.323 120.772 120.400 0.082 0.000 2.377 101 D HA 0.352 4.992 4.640 -0.001 0.000 0.245 101 D C 1.555 177.884 176.300 0.049 0.000 1.196 101 D CA 0.346 54.381 54.000 0.059 0.000 0.962 101 D CB 0.489 41.316 40.800 0.044 0.000 1.127 101 D HN 0.022 nan 8.370 nan 0.000 0.471 102 G N 0.523 109.344 108.800 0.035 0.000 2.448 102 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.219 102 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.219 102 G C 1.200 176.124 174.900 0.040 0.000 1.127 102 G CA 0.460 45.581 45.100 0.035 0.000 0.766 102 G HN 0.608 nan 8.290 nan 0.000 0.552 103 N N 0.212 118.924 118.700 0.021 0.000 2.512 103 N HA 0.235 4.975 4.740 -0.001 0.000 0.183 103 N C 1.661 177.186 175.510 0.024 0.000 1.073 103 N CA 0.493 53.554 53.050 0.018 0.000 0.911 103 N CB 0.135 38.609 38.487 -0.021 0.000 0.964 103 N HN 0.462 nan 8.380 nan 0.000 0.447 104 G N 1.428 110.247 108.800 0.032 0.000 2.582 104 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.288 104 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.288 104 G C 0.580 175.339 174.900 -0.234 0.000 1.247 104 G CA 0.308 45.424 45.100 0.028 0.000 0.972 104 G HN 0.192 nan 8.290 nan 0.000 0.557 105 M N 1.697 120.891 119.600 -0.677 0.000 2.682 105 M HA 0.057 4.537 4.480 -0.001 0.000 0.235 105 M C 1.899 177.916 176.300 -0.472 0.000 1.114 105 M CA 0.320 55.037 55.300 -0.972 0.000 1.053 105 M CB -0.346 30.752 32.600 -2.504 0.000 1.599 105 M HN 0.445 nan 8.290 nan 0.000 0.520 106 N N 0.951 119.581 118.700 -0.116 0.000 2.459 106 N HA -0.037 4.702 4.740 -0.001 0.000 0.181 106 N C 1.700 177.240 175.510 0.049 0.000 1.046 106 N CA 0.912 54.074 53.050 0.186 0.000 0.904 106 N CB 0.054 38.643 38.487 0.169 0.000 0.964 106 N HN 0.358 nan 8.380 nan 0.000 0.444 107 A N 0.533 123.257 122.820 -0.159 0.000 2.032 107 A HA -0.135 4.185 4.320 -0.001 0.000 0.221 107 A C 0.668 178.018 177.584 -0.390 0.000 1.165 107 A CA 0.720 52.530 52.037 -0.378 0.000 0.645 107 A CB -0.308 18.233 19.000 -0.765 0.000 0.807 107 A HN 0.305 nan 8.150 nan 0.000 0.453 108 W N 0.248 121.520 121.300 -0.047 0.000 2.311 108 W HA 0.386 5.044 4.660 -0.003 0.000 0.317 108 W C 0.703 177.289 176.519 0.111 0.000 1.065 108 W CA -0.910 56.447 57.345 0.019 0.000 1.364 108 W CB 0.860 30.309 29.460 -0.018 0.000 1.233 108 W HN -0.003 nan 8.180 nan 0.000 0.409 109 V N 3.758 123.806 119.914 0.224 0.000 2.324 109 V HA -0.357 3.762 4.120 -0.001 0.000 0.250 109 V C 2.310 178.495 176.094 0.152 0.000 1.060 109 V CA 2.728 65.122 62.300 0.158 0.000 1.042 109 V CB -1.026 30.855 31.823 0.097 0.000 0.650 109 V HN 0.688 nan 8.190 nan 0.000 0.450 110 A N -1.192 121.741 122.820 0.188 0.000 1.930 110 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 110 A C 1.945 179.590 177.584 0.102 0.000 1.175 110 A CA 1.800 53.909 52.037 0.119 0.000 0.627 110 A CB -0.822 18.279 19.000 0.169 0.000 0.815 110 A HN 0.762 nan 8.150 nan 0.000 0.443 111 W N 0.464 121.784 121.300 0.033 0.000 2.381 111 W HA -0.108 4.551 4.660 -0.001 0.000 0.301 111 W C 2.314 178.814 176.519 -0.032 0.000 1.205 111 W CA 1.712 59.042 57.345 -0.025 0.000 1.285 111 W CB -0.132 29.299 29.460 -0.049 0.000 1.133 111 W HN 0.264 nan 8.180 nan 0.000 0.521 112 R N 0.206 120.783 120.500 0.128 0.000 2.096 112 R HA -0.143 4.197 4.340 -0.001 0.000 0.235 112 R C 1.840 178.010 176.300 -0.217 0.000 1.127 112 R CA 2.155 58.207 56.100 -0.080 0.000 0.968 112 R CB -0.528 29.848 30.300 0.126 0.000 0.861 112 R HN 0.372 nan 8.270 nan 0.000 0.440 113 N N -0.991 117.610 118.700 -0.165 0.000 2.368 113 N HA -0.016 4.723 4.740 -0.001 0.000 0.176 113 N C 1.207 176.532 175.510 -0.308 0.000 1.021 113 N CA 0.304 53.235 53.050 -0.198 0.000 0.888 113 N CB 0.314 38.715 38.487 -0.143 0.000 0.995 113 N HN 0.013 nan 8.380 nan 0.000 0.437 114 R N -0.344 119.902 120.500 -0.423 0.000 2.344 114 R HA 0.281 4.620 4.340 -0.001 0.000 0.209 114 R C 1.226 177.269 176.300 -0.429 0.000 0.886 114 R CA 0.253 55.988 56.100 -0.609 0.000 1.040 114 R CB -0.246 29.201 30.300 -1.423 0.000 1.114 114 R HN 0.276 nan 8.270 nan 0.000 0.547 115 c N 0.403 118.732 118.600 -0.453 0.000 2.406 115 c HA 0.252 4.822 4.570 -0.001 0.000 0.343 115 c C 1.228 174.979 174.090 -0.565 0.000 1.397 115 c CA -0.576 55.507 56.329 -0.410 0.000 2.069 115 c CB 0.098 42.350 42.510 -0.431 0.000 2.374 115 c HN 0.254 nan 8.230 nan 0.000 0.545 116 K N 1.226 120.987 120.400 -1.066 0.000 2.530 116 K HA 0.278 4.597 4.320 -0.001 0.000 0.280 116 K C 1.112 177.491 176.600 -0.369 0.000 1.004 116 K CA 1.313 57.078 56.287 -0.870 0.000 1.071 116 K CB -0.220 31.648 32.500 -1.054 0.000 0.876 116 K HN 0.704 nan 8.250 nan 0.000 0.487 117 G N 2.364 111.048 108.800 -0.194 0.000 2.159 117 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.256 117 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.256 117 G C 0.117 174.978 174.900 -0.065 0.000 0.977 117 G CA 0.663 45.702 45.100 -0.101 0.000 0.652 117 G HN 0.883 nan 8.290 nan 0.000 0.531 118 T N -2.889 111.634 114.554 -0.053 0.000 2.905 118 T HA 0.574 4.923 4.350 -0.001 0.000 0.283 118 T C -0.180 174.550 174.700 0.050 0.000 1.031 118 T CA 0.195 62.297 62.100 0.003 0.000 1.002 118 T CB 2.092 70.979 68.868 0.032 0.000 1.200 118 T HN 0.057 nan 8.240 nan 0.000 0.560 119 D N 1.124 121.561 120.400 0.061 0.000 2.600 119 D HA 0.143 4.782 4.640 -0.001 0.000 0.226 119 D C 1.667 178.045 176.300 0.131 0.000 1.119 119 D CA -0.268 53.772 54.000 0.067 0.000 1.051 119 D CB -0.548 40.267 40.800 0.025 0.000 1.106 119 D HN 0.530 nan 8.370 nan 0.000 0.491 120 V N 0.846 120.879 119.914 0.198 0.000 2.867 120 V HA -0.232 3.888 4.120 -0.001 0.000 0.260 120 V C 2.052 178.339 176.094 0.322 0.000 1.099 120 V CA 1.450 63.962 62.300 0.354 0.000 1.122 120 V CB -0.880 31.117 31.823 0.291 0.000 0.708 120 V HN 0.334 nan 8.190 nan 0.000 0.490 121 Q N 1.483 121.394 119.800 0.185 0.000 2.291 121 Q HA -0.012 4.327 4.340 -0.001 0.000 0.206 121 Q C 2.103 178.163 176.000 0.100 0.000 0.976 121 Q CA 1.838 57.725 55.803 0.140 0.000 0.875 121 Q CB -0.667 28.125 28.738 0.090 0.000 0.927 121 Q HN 0.745 nan 8.270 nan 0.000 0.450 122 A N -0.742 122.098 122.820 0.034 0.000 2.019 122 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 122 A C 1.525 179.007 177.584 -0.171 0.000 1.164 122 A CA 1.128 53.096 52.037 -0.114 0.000 0.644 122 A CB -1.030 17.827 19.000 -0.238 0.000 0.805 122 A HN 0.668 nan 8.150 nan 0.000 0.449 123 W N 0.117 121.463 121.300 0.076 0.000 2.465 123 W HA 0.009 4.668 4.660 -0.002 0.000 0.268 123 W C 1.769 178.327 176.519 0.066 0.000 1.242 123 W CA 1.097 58.494 57.345 0.086 0.000 1.248 123 W CB -0.140 29.387 29.460 0.112 0.000 1.118 123 W HN 0.541 nan 8.180 nan 0.000 0.587 124 I N -2.960 117.737 120.570 0.212 0.000 4.227 124 I HA 0.315 4.485 4.170 -0.001 0.000 0.334 124 I C 1.085 177.248 176.117 0.077 0.000 1.341 124 I CA -0.472 60.912 61.300 0.141 0.000 1.123 124 I CB -0.239 37.844 38.000 0.137 0.000 1.097 124 I HN -0.343 nan 8.210 nan 0.000 0.399 125 R N 2.411 122.940 120.500 0.048 0.000 2.442 125 R HA 0.358 4.697 4.340 -0.001 0.000 0.291 125 R C 0.944 177.248 176.300 0.007 0.000 1.069 125 R CA 1.186 57.297 56.100 0.018 0.000 1.022 125 R CB 0.410 30.707 30.300 -0.005 0.000 0.976 125 R HN 0.564 nan 8.270 nan 0.000 0.443 126 G N 2.489 111.294 108.800 0.010 0.000 2.132 126 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.228 126 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.228 126 G C -0.026 174.883 174.900 0.014 0.000 1.000 126 G CA -0.087 45.017 45.100 0.006 0.000 0.693 126 G HN 0.640 nan 8.290 nan 0.000 0.515 127 c N -0.282 118.331 118.600 0.021 0.000 2.651 127 c HA 0.815 5.384 4.570 -0.001 0.000 0.416 127 c C 1.359 175.460 174.090 0.019 0.000 1.818 127 c CA -0.245 56.098 56.329 0.023 0.000 1.790 127 c CB 1.097 43.627 42.510 0.032 0.000 2.048 127 c HN 1.207 nan 8.230 nan 0.000 0.470 128 R N 1.046 121.557 120.500 0.018 0.000 2.607 128 R HA -0.166 4.174 4.340 -0.001 0.000 0.261 128 R C -0.507 175.800 176.300 0.011 0.000 0.918 128 R CA 0.386 56.495 56.100 0.014 0.000 0.760 128 R CB -2.210 28.099 30.300 0.015 0.000 1.899 128 R HN 0.729 nan 8.270 nan 0.000 0.528 129 L N 0.000 121.229 121.223 0.010 0.000 2.949 129 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 129 L CA 0.000 54.844 54.840 0.007 0.000 0.813 129 L CB 0.000 42.063 42.059 0.006 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502