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 2cgi_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 0.000 176.633 176.600 0.054 0.000 0.988 1 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 1 K CB 0.000 32.422 32.500 -0.130 0.000 1.064 2 V N 5.299 125.227 119.914 0.022 0.000 2.333 2 V HA 0.391 4.511 4.120 0.000 0.000 0.274 2 V C -0.198 175.942 176.094 0.077 0.000 1.028 2 V CA -0.489 61.881 62.300 0.118 0.000 0.851 2 V CB 0.107 31.992 31.823 0.103 0.000 1.000 2 V HN 0.540 nan 8.190 nan 0.000 0.456 3 F N 2.727 122.714 119.950 0.062 0.000 2.418 3 F HA 0.528 5.055 4.527 -0.000 0.000 0.341 3 F C 1.369 177.146 175.800 -0.038 0.000 1.120 3 F CA 0.498 58.483 58.000 -0.026 0.000 1.232 3 F CB 0.756 39.682 39.000 -0.122 0.000 1.175 3 F HN 0.555 nan 8.300 nan 0.000 0.569 4 G N 2.079 110.931 108.800 0.086 0.000 2.569 4 G HA2 0.149 4.110 3.960 0.000 0.000 0.249 4 G HA3 0.149 4.110 3.960 0.000 0.000 0.249 4 G C 0.865 175.669 174.900 -0.161 0.000 1.216 4 G CA -0.533 44.585 45.100 0.029 0.000 0.845 4 G HN 0.802 nan 8.290 nan 0.000 0.568 5 R N 0.114 120.513 120.500 -0.169 0.000 2.097 5 R HA -0.148 4.193 4.340 0.000 0.000 0.236 5 R C 2.378 178.560 176.300 -0.198 0.000 1.135 5 R CA 2.275 58.181 56.100 -0.323 0.000 0.934 5 R CB -0.709 29.653 30.300 0.104 0.000 0.846 5 R HN 0.540 nan 8.270 nan 0.000 0.431 6 c N 0.604 119.172 118.600 -0.054 0.000 2.435 6 c HA -0.010 4.561 4.570 0.000 0.000 0.279 6 c C 2.526 176.604 174.090 -0.019 0.000 1.321 6 c CA 0.615 56.931 56.329 -0.021 0.000 1.752 6 c CB -0.777 41.738 42.510 0.008 0.000 1.959 6 c HN 0.654 nan 8.230 nan 0.000 0.500 7 E N 0.635 120.836 120.200 0.002 0.000 2.077 7 E HA -0.243 4.107 4.350 0.000 0.000 0.193 7 E C 2.039 178.712 176.600 0.123 0.000 0.989 7 E CA 1.138 57.591 56.400 0.088 0.000 0.800 7 E CB -0.157 29.618 29.700 0.125 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.452 8 L N 0.765 121.972 121.223 -0.028 0.000 2.056 8 L HA -0.028 4.312 4.340 0.000 0.000 0.207 8 L C 2.263 178.985 176.870 -0.246 0.000 1.078 8 L CA 2.015 56.658 54.840 -0.329 0.000 0.749 8 L CB -0.720 40.969 42.059 -0.616 0.000 0.901 8 L HN 0.163 nan 8.230 nan 0.000 0.433 9 A N -0.305 122.418 122.820 -0.162 0.000 1.883 9 A HA -0.193 4.127 4.320 0.000 0.000 0.217 9 A C 2.460 180.016 177.584 -0.047 0.000 1.186 9 A CA 2.129 54.121 52.037 -0.075 0.000 0.624 9 A CB -1.249 17.741 19.000 -0.016 0.000 0.822 9 A HN 0.568 nan 8.150 nan 0.000 0.444 10 A N -0.389 122.416 122.820 -0.024 0.000 1.902 10 A HA 0.187 4.507 4.320 0.000 0.000 0.217 10 A C 2.507 180.095 177.584 0.007 0.000 1.181 10 A CA 2.085 54.123 52.037 0.000 0.000 0.623 10 A CB -0.989 18.023 19.000 0.019 0.000 0.818 10 A HN 1.085 nan 8.150 nan 0.000 0.443 11 A N -0.609 122.219 122.820 0.012 0.000 1.898 11 A HA -0.096 4.224 4.320 0.000 0.000 0.216 11 A C 2.253 179.873 177.584 0.060 0.000 1.181 11 A CA 1.758 53.835 52.037 0.067 0.000 0.620 11 A CB -0.525 18.492 19.000 0.027 0.000 0.819 11 A HN 0.523 nan 8.150 nan 0.000 0.442 12 M N -0.894 118.643 119.600 -0.104 0.000 2.117 12 M HA -0.156 4.324 4.480 0.000 0.000 0.262 12 M C 2.275 178.515 176.300 -0.099 0.000 1.065 12 M CA 2.035 57.238 55.300 -0.160 0.000 1.114 12 M CB -0.266 32.202 32.600 -0.220 0.000 1.361 12 M HN 0.483 nan 8.290 nan 0.000 0.408 13 K N 0.453 120.821 120.400 -0.055 0.000 2.057 13 K HA -0.191 4.129 4.320 0.000 0.000 0.207 13 K C 2.116 178.691 176.600 -0.042 0.000 1.049 13 K CA 1.396 57.661 56.287 -0.036 0.000 0.931 13 K CB -0.098 32.395 32.500 -0.012 0.000 0.714 13 K HN 0.141 nan 8.250 nan 0.000 0.440 14 R N -0.308 120.166 120.500 -0.042 0.000 2.105 14 R HA -0.154 4.186 4.340 0.000 0.000 0.239 14 R C 1.136 177.312 176.300 -0.207 0.000 1.135 14 R CA 1.899 57.928 56.100 -0.117 0.000 0.967 14 R CB -0.167 30.047 30.300 -0.143 0.000 0.861 14 R HN 0.391 nan 8.270 nan 0.000 0.442 15 H N -1.622 117.377 119.070 -0.118 0.000 2.533 15 H HA 0.230 4.786 4.556 0.000 0.000 0.271 15 H C 0.753 175.974 175.328 -0.179 0.000 1.000 15 H CA 0.703 56.662 56.048 -0.147 0.000 1.149 15 H CB 0.884 30.535 29.762 -0.184 0.000 1.375 15 H HN 0.540 nan 8.280 nan 0.000 0.582 16 G N 0.499 109.258 108.800 -0.069 0.000 2.137 16 G HA2 -0.278 3.683 3.960 0.000 0.000 0.237 16 G HA3 -0.278 3.683 3.960 0.000 0.000 0.237 16 G C 0.843 175.681 174.900 -0.103 0.000 1.002 16 G CA 0.390 45.454 45.100 -0.059 0.000 0.702 16 G HN 0.351 nan 8.290 nan 0.000 0.515 17 L N 0.811 121.894 121.223 -0.233 0.000 2.446 17 L HA 0.337 4.678 4.340 0.000 0.000 0.219 17 L C 1.220 177.975 176.870 -0.192 0.000 1.116 17 L CA 0.691 55.247 54.840 -0.472 0.000 0.844 17 L CB -0.005 41.532 42.059 -0.869 0.000 0.970 17 L HN 0.299 nan 8.230 nan 0.000 0.457 18 D N 0.372 120.755 120.400 -0.028 0.000 2.389 18 D HA -0.070 4.571 4.640 0.000 0.000 0.263 18 D C 0.750 177.152 176.300 0.169 0.000 1.255 18 D CA 0.460 54.525 54.000 0.107 0.000 0.914 18 D CB 0.058 40.895 40.800 0.063 0.000 1.116 18 D HN 0.173 nan 8.370 nan 0.000 0.502 19 N N 2.372 121.230 118.700 0.264 0.000 2.800 19 N HA -0.297 4.443 4.740 0.000 0.000 0.250 19 N C -0.998 174.655 175.510 0.239 0.000 1.078 19 N CA 0.379 53.562 53.050 0.222 0.000 0.804 19 N CB -1.989 36.564 38.487 0.111 0.000 1.135 19 N HN 0.531 nan 8.380 nan 0.000 0.565 20 Y N 1.862 122.299 120.300 0.229 0.000 2.544 20 Y HA 0.131 4.681 4.550 -0.000 0.000 0.330 20 Y C 1.270 177.370 175.900 0.334 0.000 1.136 20 Y CA 0.421 58.636 58.100 0.192 0.000 1.417 20 Y CB 0.438 38.927 38.460 0.049 0.000 1.229 20 Y HN 0.114 nan 8.280 nan 0.000 0.532 21 R N 3.821 124.185 120.500 -0.226 0.000 3.741 21 R HA -0.229 4.111 4.340 0.000 0.000 0.292 21 R C 0.983 177.292 176.300 0.015 0.000 1.176 21 R CA 1.053 57.136 56.100 -0.028 0.000 0.794 21 R CB -2.154 28.271 30.300 0.209 0.000 1.213 21 R HN 1.408 nan 8.270 nan 0.000 0.494 22 G N -1.358 107.429 108.800 -0.023 0.000 2.159 22 G HA2 -0.362 3.598 3.960 0.000 0.000 0.256 22 G HA3 -0.362 3.598 3.960 0.000 0.000 0.256 22 G C -0.233 174.536 174.900 -0.217 0.000 0.977 22 G CA 0.441 45.456 45.100 -0.141 0.000 0.652 22 G HN 0.376 nan 8.290 nan 0.000 0.531 23 Y N 2.394 122.759 120.300 0.109 0.000 2.404 23 Y HA 0.518 5.068 4.550 0.000 0.000 0.344 23 Y C 1.274 177.277 175.900 0.171 0.000 0.970 23 Y CA -0.232 57.887 58.100 0.030 0.000 1.180 23 Y CB 1.076 39.374 38.460 -0.270 0.000 1.138 23 Y HN 0.387 nan 8.280 nan 0.000 0.510 24 S N 2.485 118.313 115.700 0.212 0.000 2.569 24 S HA -0.048 4.422 4.470 0.000 0.000 0.274 24 S C 1.208 175.996 174.600 0.314 0.000 1.353 24 S CA -0.722 57.614 58.200 0.226 0.000 1.023 24 S CB 0.707 64.000 63.200 0.155 0.000 0.876 24 S HN 0.763 nan 8.310 nan 0.000 0.540 25 L N 2.937 124.336 121.223 0.293 0.000 2.081 25 L HA 0.039 4.379 4.340 0.000 0.000 0.212 25 L C 2.440 179.467 176.870 0.262 0.000 1.080 25 L CA 2.485 57.507 54.840 0.303 0.000 0.754 25 L CB -1.558 40.605 42.059 0.173 0.000 0.893 25 L HN 1.015 nan 8.230 nan 0.000 0.433 26 G N -1.023 107.911 108.800 0.225 0.000 2.432 26 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 26 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 26 G C 1.499 176.515 174.900 0.194 0.000 1.135 26 G CA 0.781 46.034 45.100 0.254 0.000 0.767 26 G HN 0.482 nan 8.290 nan 0.000 0.550 27 N N 0.183 118.969 118.700 0.143 0.000 2.120 27 N HA -0.116 4.624 4.740 0.000 0.000 0.188 27 N C 1.994 177.394 175.510 -0.184 0.000 1.024 27 N CA 1.222 54.304 53.050 0.054 0.000 0.852 27 N CB -0.275 38.202 38.487 -0.015 0.000 1.003 27 N HN 0.591 nan 8.380 nan 0.000 0.424 28 W N 1.135 122.383 121.300 -0.088 0.000 2.381 28 W HA -0.036 4.624 4.660 -0.000 0.000 0.301 28 W C 2.364 178.745 176.519 -0.231 0.000 1.205 28 W CA 0.075 57.276 57.345 -0.241 0.000 1.285 28 W CB -0.679 28.647 29.460 -0.222 0.000 1.133 28 W HN -0.194 nan 8.180 nan 0.000 0.521 29 V N -0.405 119.543 119.914 0.056 0.000 2.358 29 V HA -0.336 3.785 4.120 0.000 0.000 0.246 29 V C 2.190 178.097 176.094 -0.312 0.000 1.047 29 V CA 1.706 63.987 62.300 -0.032 0.000 1.035 29 V CB -1.238 30.625 31.823 0.067 0.000 0.658 29 V HN 0.427 nan 8.190 nan 0.000 0.452 30 c N 0.468 118.723 118.600 -0.575 0.000 2.413 30 c HA -0.145 4.425 4.570 0.000 0.000 0.276 30 c C 3.115 176.891 174.090 -0.524 0.000 1.236 30 c CA 1.001 56.707 56.329 -1.038 0.000 1.735 30 c CB -1.225 40.914 42.510 -0.617 0.000 2.031 30 c HN 0.588 nan 8.230 nan 0.000 0.474 31 A N 0.366 123.054 122.820 -0.220 0.000 1.883 31 A HA 0.034 4.354 4.320 0.000 0.000 0.217 31 A C 2.479 179.937 177.584 -0.211 0.000 1.186 31 A CA 2.469 54.415 52.037 -0.153 0.000 0.624 31 A CB -1.244 17.544 19.000 -0.352 0.000 0.822 31 A HN 0.893 nan 8.150 nan 0.000 0.444 32 A N -0.299 122.397 122.820 -0.207 0.000 1.933 32 A HA -0.133 4.187 4.320 0.000 0.000 0.218 32 A C 2.044 179.475 177.584 -0.255 0.000 1.175 32 A CA 2.343 54.312 52.037 -0.114 0.000 0.628 32 A CB -0.406 18.618 19.000 0.039 0.000 0.814 32 A HN 0.494 nan 8.150 nan 0.000 0.444 33 K N -0.532 119.520 120.400 -0.579 0.000 2.032 33 K HA -0.128 4.193 4.320 0.000 0.000 0.209 33 K C 1.240 177.359 176.600 -0.803 0.000 1.048 33 K CA 1.969 57.531 56.287 -1.209 0.000 0.927 33 K CB -0.586 30.898 32.500 -1.693 0.000 0.712 33 K HN 0.371 nan 8.250 nan 0.000 0.441 34 F N 1.030 120.782 119.950 -0.330 0.000 2.569 34 F HA 0.148 4.675 4.527 0.000 0.000 0.295 34 F C 2.035 177.771 175.800 -0.107 0.000 1.115 34 F CA 0.459 58.347 58.000 -0.186 0.000 1.450 34 F CB -0.080 38.837 39.000 -0.137 0.000 1.107 34 F HN 0.063 nan 8.300 nan 0.000 0.563 35 E N -0.178 120.046 120.200 0.041 0.000 2.076 35 E HA -0.074 4.276 4.350 0.000 0.000 0.190 35 E C 1.926 178.542 176.600 0.026 0.000 0.979 35 E CA 1.666 58.105 56.400 0.065 0.000 0.807 35 E CB -0.280 29.468 29.700 0.079 0.000 0.761 35 E HN 0.415 nan 8.360 nan 0.000 0.454 36 S N -0.966 114.711 115.700 -0.038 0.000 2.817 36 S HA 0.085 4.555 4.470 0.000 0.000 0.262 36 S C 0.502 175.061 174.600 -0.069 0.000 1.051 36 S CA 0.147 58.335 58.200 -0.019 0.000 1.185 36 S CB 0.203 63.420 63.200 0.028 0.000 1.152 36 S HN 0.046 nan 8.310 nan 0.000 0.653 37 N N 1.272 119.837 118.700 -0.225 0.000 2.708 37 N HA -0.227 4.513 4.740 0.000 0.000 0.249 37 N C -0.443 174.934 175.510 -0.222 0.000 1.097 37 N CA 0.984 53.813 53.050 -0.369 0.000 0.710 37 N CB -2.274 36.111 38.487 -0.169 0.000 1.032 37 N HN 0.625 nan 8.380 nan 0.000 0.551 38 F N -3.949 115.984 119.950 -0.028 0.000 2.884 38 F HA -0.252 4.275 4.527 0.000 0.000 0.294 38 F C 0.770 176.633 175.800 0.105 0.000 0.723 38 F CA 0.550 58.562 58.000 0.021 0.000 1.294 38 F CB -2.135 36.903 39.000 0.063 0.000 1.551 38 F HN 0.367 nan 8.300 nan 0.000 0.363 39 N N 1.096 119.921 118.700 0.209 0.000 2.439 39 N HA 0.258 4.998 4.740 0.000 0.000 0.249 39 N C 1.262 176.864 175.510 0.154 0.000 1.003 39 N CA 0.718 53.870 53.050 0.170 0.000 0.942 39 N CB 1.206 39.754 38.487 0.102 0.000 1.115 39 N HN 0.252 nan 8.380 nan 0.000 0.505 40 T N 0.845 115.512 114.554 0.189 0.000 2.929 40 T HA -0.146 4.204 4.350 0.000 0.000 0.271 40 T C 0.982 175.755 174.700 0.121 0.000 1.085 40 T CA 1.255 63.448 62.100 0.155 0.000 1.125 40 T CB -0.061 68.916 68.868 0.182 0.000 0.874 40 T HN 0.577 nan 8.240 nan 0.000 0.494 41 Q N 0.810 120.674 119.800 0.106 0.000 2.360 41 Q HA 0.463 4.803 4.340 0.000 0.000 0.202 41 Q C 0.809 176.857 176.000 0.081 0.000 0.915 41 Q CA -0.171 55.688 55.803 0.093 0.000 0.943 41 Q CB 0.142 28.924 28.738 0.074 0.000 1.064 41 Q HN 0.705 nan 8.270 nan 0.000 0.511 42 A N 1.909 124.773 122.820 0.074 0.000 2.546 42 A HA 0.235 4.555 4.320 0.000 0.000 0.243 42 A C 0.441 178.036 177.584 0.019 0.000 1.063 42 A CA 0.363 52.427 52.037 0.044 0.000 0.757 42 A CB 0.058 19.085 19.000 0.044 0.000 0.991 42 A HN 0.238 nan 8.150 nan 0.000 0.503 43 T N 0.119 114.652 114.554 -0.034 0.000 2.909 43 T HA 0.667 5.017 4.350 0.000 0.000 0.299 43 T C -0.932 173.692 174.700 -0.127 0.000 1.073 43 T CA -0.951 61.058 62.100 -0.152 0.000 0.999 43 T CB 1.700 70.452 68.868 -0.194 0.000 1.098 43 T HN 0.613 nan 8.240 nan 0.000 0.477 44 N N 0.475 119.070 118.700 -0.175 0.000 2.425 44 N HA 0.412 5.153 4.740 0.000 0.000 0.289 44 N C -1.336 174.105 175.510 -0.115 0.000 1.074 44 N CA -0.680 52.310 53.050 -0.101 0.000 0.905 44 N CB 2.332 40.790 38.487 -0.047 0.000 1.586 44 N HN 0.730 nan 8.380 nan 0.000 0.490 45 R N 2.144 122.597 120.500 -0.078 0.000 2.340 45 R HA 0.374 4.714 4.340 0.000 0.000 0.300 45 R C -0.538 175.744 176.300 -0.030 0.000 1.069 45 R CA -0.010 56.055 56.100 -0.058 0.000 0.984 45 R CB -0.151 30.126 30.300 -0.039 0.000 1.003 45 R HN 0.632 nan 8.270 nan 0.000 0.459 46 N N 0.535 119.224 118.700 -0.019 0.000 2.476 46 N HA 0.110 4.850 4.740 0.000 0.000 0.275 46 N C 0.663 176.171 175.510 -0.003 0.000 1.190 46 N CA -0.013 53.036 53.050 -0.003 0.000 0.977 46 N CB 1.195 39.688 38.487 0.011 0.000 1.200 46 N HN 0.760 nan 8.380 nan 0.000 0.515 47 T N -2.376 112.179 114.554 0.001 0.000 2.759 47 T HA -0.229 4.121 4.350 0.000 0.000 0.269 47 T C 1.139 175.837 174.700 -0.005 0.000 1.042 47 T CA 1.517 63.616 62.100 -0.001 0.000 1.140 47 T CB -0.384 68.485 68.868 0.002 0.000 0.864 47 T HN 0.706 nan 8.240 nan 0.000 0.455 48 D N 1.201 121.598 120.400 -0.005 0.000 2.363 48 D HA 0.202 4.842 4.640 0.000 0.000 0.226 48 D C 1.694 177.982 176.300 -0.020 0.000 1.020 48 D CA 0.742 54.733 54.000 -0.014 0.000 0.892 48 D CB -0.764 40.025 40.800 -0.018 0.000 0.900 48 D HN 0.680 nan 8.370 nan 0.000 0.531 49 G N -0.013 108.779 108.800 -0.014 0.000 2.194 49 G HA2 -0.282 3.678 3.960 0.000 0.000 0.236 49 G HA3 -0.282 3.678 3.960 0.000 0.000 0.236 49 G C 0.470 175.366 174.900 -0.006 0.000 0.987 49 G CA 0.402 45.494 45.100 -0.012 0.000 0.635 49 G HN 0.829 nan 8.290 nan 0.000 0.520 50 S N -0.272 115.424 115.700 -0.007 0.000 2.608 50 S HA 0.705 5.175 4.470 0.000 0.000 0.261 50 S C 0.051 174.661 174.600 0.017 0.000 1.314 50 S CA 0.846 59.055 58.200 0.015 0.000 0.992 50 S CB 1.835 65.041 63.200 0.009 0.000 0.935 50 S HN 0.781 nan 8.310 nan 0.000 0.564 51 T N 1.237 115.819 114.554 0.046 0.000 2.912 51 T HA 0.484 4.834 4.350 0.000 0.000 0.299 51 T C -1.637 172.994 174.700 -0.116 0.000 1.052 51 T CA -0.697 61.341 62.100 -0.103 0.000 0.996 51 T CB 1.497 70.227 68.868 -0.230 0.000 1.070 51 T HN 0.615 nan 8.240 nan 0.000 0.465 52 D N 1.330 121.600 120.400 -0.217 0.000 2.177 52 D HA 0.477 5.117 4.640 0.000 0.000 0.247 52 D C -0.984 175.154 176.300 -0.271 0.000 1.063 52 D CA 0.015 53.972 54.000 -0.071 0.000 0.867 52 D CB 0.962 41.770 40.800 0.014 0.000 1.168 52 D HN 0.426 nan 8.370 nan 0.000 0.445 53 Y N 0.326 120.686 120.300 0.099 0.000 2.391 53 Y HA 0.536 5.086 4.550 0.000 0.000 0.341 53 Y C 1.030 176.980 175.900 0.083 0.000 0.965 53 Y CA -0.501 57.648 58.100 0.082 0.000 1.067 53 Y CB 2.238 40.743 38.460 0.076 0.000 1.199 53 Y HN 0.629 nan 8.280 nan 0.000 0.450 54 G N 1.632 110.554 108.800 0.203 0.000 2.698 54 G HA2 -0.249 3.711 3.960 0.000 0.000 0.225 54 G HA3 -0.249 3.711 3.960 0.000 0.000 0.225 54 G C 0.691 175.654 174.900 0.105 0.000 1.345 54 G CA -0.242 44.946 45.100 0.147 0.000 0.871 54 G HN 1.103 nan 8.290 nan 0.000 0.540 55 I N -2.046 118.565 120.570 0.068 0.000 2.335 55 I HA 0.113 4.283 4.170 0.000 0.000 0.251 55 I C 1.957 178.089 176.117 0.024 0.000 1.129 55 I CA 1.766 63.088 61.300 0.037 0.000 1.402 55 I CB -0.281 37.699 38.000 -0.034 0.000 1.069 55 I HN 0.291 nan 8.210 nan 0.000 0.424 56 L N 0.924 122.181 121.223 0.056 0.000 2.910 56 L HA 0.253 4.593 4.340 0.000 0.000 0.252 56 L C 0.021 177.083 176.870 0.318 0.000 1.195 56 L CA -0.163 54.738 54.840 0.102 0.000 1.003 56 L CB 0.058 42.143 42.059 0.044 0.000 1.328 56 L HN 0.225 nan 8.230 nan 0.000 0.540 57 Q N 1.063 120.997 119.800 0.222 0.000 2.443 57 Q HA -0.180 4.160 4.340 0.000 0.000 0.337 57 Q C -0.209 175.948 176.000 0.261 0.000 1.401 57 Q CA 0.986 56.919 55.803 0.217 0.000 0.943 57 Q CB -1.626 27.223 28.738 0.185 0.000 1.177 57 Q HN 0.504 nan 8.270 nan 0.000 0.394 58 I N 1.752 122.487 120.570 0.274 0.000 2.441 58 I HA 0.006 4.176 4.170 0.000 0.000 0.287 58 I C 1.036 177.360 176.117 0.345 0.000 1.049 58 I CA -0.301 61.152 61.300 0.254 0.000 1.381 58 I CB 0.691 38.809 38.000 0.197 0.000 1.409 58 I HN 0.269 nan 8.210 nan 0.000 0.523 59 N N 3.204 122.142 118.700 0.396 0.000 2.498 59 N HA 0.107 4.847 4.740 0.000 0.000 0.287 59 N C 0.582 176.312 175.510 0.368 0.000 1.097 59 N CA -0.613 52.656 53.050 0.364 0.000 0.973 59 N CB 1.440 40.103 38.487 0.294 0.000 1.153 59 N HN 0.562 nan 8.380 nan 0.000 0.472 60 S N 1.323 117.197 115.700 0.289 0.000 2.515 60 S HA -0.124 4.346 4.470 0.000 0.000 0.231 60 S C 1.729 176.335 174.600 0.010 0.000 0.987 60 S CA 0.148 58.456 58.200 0.179 0.000 0.936 60 S CB -0.306 63.027 63.200 0.223 0.000 0.766 60 S HN 0.656 nan 8.310 nan 0.000 0.528 61 R N 0.418 120.892 120.500 -0.043 0.000 2.096 61 R HA 0.015 4.355 4.340 0.000 0.000 0.235 61 R C 1.119 177.049 176.300 -0.616 0.000 1.127 61 R CA 1.782 57.699 56.100 -0.305 0.000 0.968 61 R CB -0.490 29.651 30.300 -0.265 0.000 0.861 61 R HN 0.661 nan 8.270 nan 0.000 0.440 62 W N -3.454 117.625 121.300 -0.367 0.000 3.097 62 W HA 0.242 4.902 4.660 0.000 0.000 0.245 62 W C 1.100 177.196 176.519 -0.705 0.000 1.120 62 W CA -0.606 56.283 57.345 -0.760 0.000 1.468 62 W CB 0.013 28.597 29.460 -1.460 0.000 0.851 62 W HN -0.014 nan 8.180 nan 0.000 0.692 63 W N -0.331 121.092 121.300 0.205 0.000 2.842 63 W HA 0.262 4.923 4.660 0.001 0.000 0.267 63 W C 0.720 177.278 176.519 0.064 0.000 1.219 63 W CA 0.040 57.463 57.345 0.130 0.000 1.458 63 W CB -0.015 29.509 29.460 0.106 0.000 1.006 63 W HN -0.314 nan 8.180 nan 0.000 0.603 64 c N -0.761 117.962 118.600 0.205 0.000 3.171 64 c HA 0.657 5.227 4.570 0.000 0.000 0.308 64 c C -0.669 173.423 174.090 0.004 0.000 1.334 64 c CA -1.351 55.026 56.329 0.080 0.000 1.473 64 c CB 0.982 43.507 42.510 0.025 0.000 1.866 64 c HN 0.153 nan 8.230 nan 0.000 0.465 65 N N 0.873 119.550 118.700 -0.037 0.000 2.425 65 N HA 0.476 5.216 4.740 0.000 0.000 0.268 65 N C 0.095 175.554 175.510 -0.086 0.000 0.991 65 N CA -0.038 52.982 53.050 -0.050 0.000 0.931 65 N CB 1.008 39.472 38.487 -0.038 0.000 1.130 65 N HN 0.857 nan 8.380 nan 0.000 0.493 66 D N 2.167 122.533 120.400 -0.057 0.000 2.469 66 D HA 0.190 4.830 4.640 0.000 0.000 0.213 66 D C 1.084 177.383 176.300 -0.002 0.000 1.135 66 D CA 0.176 54.152 54.000 -0.040 0.000 0.834 66 D CB -0.353 40.465 40.800 0.030 0.000 1.009 66 D HN 0.682 nan 8.370 nan 0.000 0.507 67 G N 2.019 110.812 108.800 -0.012 0.000 2.189 67 G HA2 -0.392 3.568 3.960 0.000 0.000 0.267 67 G HA3 -0.392 3.568 3.960 0.000 0.000 0.267 67 G C 0.855 175.754 174.900 -0.003 0.000 0.975 67 G CA 0.618 45.712 45.100 -0.010 0.000 0.644 67 G HN 0.662 nan 8.290 nan 0.000 0.537 68 R N -1.237 119.268 120.500 0.008 0.000 2.592 68 R HA 0.437 4.778 4.340 0.000 0.000 0.439 68 R C -0.305 175.996 176.300 0.001 0.000 0.995 68 R CA 0.234 56.340 56.100 0.009 0.000 1.141 68 R CB -0.032 30.284 30.300 0.027 0.000 1.495 68 R HN 0.143 nan 8.270 nan 0.000 0.579 69 T N 2.590 117.135 114.554 -0.016 0.000 3.155 69 T HA 0.345 4.695 4.350 0.000 0.000 0.384 69 T C -2.651 172.004 174.700 -0.075 0.000 1.351 69 T CA -1.563 60.513 62.100 -0.039 0.000 1.198 69 T CB 1.551 70.397 68.868 -0.035 0.000 1.106 69 T HN -0.014 nan 8.240 nan 0.000 0.564 70 P HA 0.228 nan 4.420 nan 0.000 0.262 70 P C 1.174 178.403 177.300 -0.118 0.000 1.182 70 P CA 0.956 64.008 63.100 -0.080 0.000 0.761 70 P CB 0.321 31.984 31.700 -0.062 0.000 0.795 71 G N 1.847 110.573 108.800 -0.124 0.000 2.168 71 G HA2 -0.262 3.698 3.960 0.000 0.000 0.263 71 G HA3 -0.262 3.698 3.960 0.000 0.000 0.263 71 G C 0.471 175.222 174.900 -0.249 0.000 0.977 71 G CA 0.426 45.430 45.100 -0.160 0.000 0.659 71 G HN 0.807 nan 8.290 nan 0.000 0.533 72 S N -0.425 115.125 115.700 -0.250 0.000 2.634 72 S HA 0.822 5.292 4.470 0.000 0.000 0.261 72 S C 0.610 175.024 174.600 -0.310 0.000 1.271 72 S CA -0.391 57.596 58.200 -0.355 0.000 0.985 72 S CB 1.768 64.810 63.200 -0.264 0.000 0.968 72 S HN 0.488 nan 8.310 nan 0.000 0.568 73 R N 0.411 120.695 120.500 -0.359 0.000 2.943 73 R HA 0.493 4.833 4.340 0.000 0.000 0.246 73 R C -0.840 175.396 176.300 -0.107 0.000 1.201 73 R CA -0.828 55.158 56.100 -0.190 0.000 1.056 73 R CB 0.293 30.523 30.300 -0.117 0.000 1.243 73 R HN 0.797 nan 8.270 nan 0.000 0.498 74 N N 1.067 119.747 118.700 -0.033 0.000 2.733 74 N HA 0.173 4.913 4.740 0.000 0.000 0.271 74 N C 0.154 175.707 175.510 0.072 0.000 1.720 74 N CA -0.017 53.046 53.050 0.021 0.000 0.803 74 N CB 0.096 38.587 38.487 0.007 0.000 1.208 74 N HN 0.520 nan 8.380 nan 0.000 0.498 75 L N -0.595 120.693 121.223 0.107 0.000 2.291 75 L HA 0.020 4.360 4.340 0.000 0.000 0.214 75 L C 1.314 178.328 176.870 0.240 0.000 1.120 75 L CA 0.693 55.631 54.840 0.163 0.000 0.799 75 L CB -0.065 42.066 42.059 0.120 0.000 0.925 75 L HN 0.449 nan 8.230 nan 0.000 0.446 76 c N -0.371 118.395 118.600 0.277 0.000 2.626 76 c HA 0.134 4.704 4.570 0.000 0.000 0.266 76 c C 1.307 175.460 174.090 0.106 0.000 1.317 76 c CA -0.462 55.982 56.329 0.192 0.000 1.716 76 c CB -1.647 40.978 42.510 0.191 0.000 1.819 76 c HN 0.711 nan 8.230 nan 0.000 0.578 77 N N 1.031 119.785 118.700 0.090 0.000 2.727 77 N HA -0.193 4.547 4.740 0.000 0.000 0.251 77 N C -0.617 174.912 175.510 0.032 0.000 1.040 77 N CA 1.018 54.098 53.050 0.050 0.000 0.712 77 N CB -1.298 37.215 38.487 0.044 0.000 0.912 77 N HN 0.764 nan 8.380 nan 0.000 0.545 78 I N -3.857 116.730 120.570 0.028 0.000 2.894 78 I HA 0.704 4.874 4.170 0.000 0.000 0.302 78 I C -2.612 173.491 176.117 -0.024 0.000 1.188 78 I CA -2.352 58.950 61.300 0.003 0.000 1.014 78 I CB 2.594 40.596 38.000 0.005 0.000 1.242 78 I HN -0.217 nan 8.210 nan 0.000 0.430 79 P HA 0.131 nan 4.420 nan 0.000 0.271 79 P C 0.517 177.729 177.300 -0.147 0.000 1.216 79 P CA -0.148 62.902 63.100 -0.083 0.000 0.776 79 P CB 1.203 32.864 31.700 -0.064 0.000 0.881 80 c N 1.798 120.233 118.600 -0.275 0.000 2.411 80 c HA -0.139 4.431 4.570 0.000 0.000 0.279 80 c C 2.953 176.773 174.090 -0.450 0.000 1.288 80 c CA 1.831 57.830 56.329 -0.550 0.000 1.764 80 c CB -1.903 39.844 42.510 -1.272 0.000 1.974 80 c HN 0.721 nan 8.230 nan 0.000 0.498 81 S N 1.851 117.390 115.700 -0.268 0.000 2.419 81 S HA -0.131 4.339 4.470 0.000 0.000 0.235 81 S C 1.894 176.466 174.600 -0.047 0.000 1.019 81 S CA 1.359 59.498 58.200 -0.102 0.000 0.982 81 S CB -0.492 62.679 63.200 -0.048 0.000 0.789 81 S HN 0.660 nan 8.310 nan 0.000 0.490 82 A N 1.709 124.493 122.820 -0.060 0.000 2.070 82 A HA 0.208 4.528 4.320 0.000 0.000 0.220 82 A C 2.115 179.693 177.584 -0.009 0.000 1.159 82 A CA 1.070 53.092 52.037 -0.026 0.000 0.656 82 A CB -0.738 18.246 19.000 -0.027 0.000 0.800 82 A HN 0.590 nan 8.150 nan 0.000 0.453 83 L N -0.731 120.487 121.223 -0.009 0.000 2.610 83 L HA 0.057 4.397 4.340 0.000 0.000 0.232 83 L C 1.397 178.316 176.870 0.081 0.000 1.149 83 L CA 0.206 55.069 54.840 0.038 0.000 0.872 83 L CB -0.167 41.938 42.059 0.077 0.000 0.992 83 L HN 0.356 nan 8.230 nan 0.000 0.447 84 L N -1.862 119.408 121.223 0.079 0.000 2.640 84 L HA 0.155 4.495 4.340 0.000 0.000 0.230 84 L C 1.304 178.221 176.870 0.078 0.000 1.123 84 L CA -0.168 54.732 54.840 0.101 0.000 0.900 84 L CB 0.200 42.332 42.059 0.121 0.000 1.146 84 L HN 0.070 nan 8.230 nan 0.000 0.484 85 S N 0.150 115.884 115.700 0.057 0.000 2.573 85 S HA -0.015 4.455 4.470 0.000 0.000 0.277 85 S C 1.587 176.234 174.600 0.079 0.000 1.346 85 S CA 0.214 58.445 58.200 0.051 0.000 1.034 85 S CB 1.084 64.302 63.200 0.032 0.000 0.879 85 S HN 0.406 nan 8.310 nan 0.000 0.528 86 S N 1.998 117.740 115.700 0.070 0.000 2.419 86 S HA -0.104 4.366 4.470 0.000 0.000 0.233 86 S C 0.530 175.217 174.600 0.146 0.000 1.016 86 S CA 0.769 59.022 58.200 0.089 0.000 0.974 86 S CB -0.382 62.824 63.200 0.010 0.000 0.786 86 S HN 0.811 nan 8.310 nan 0.000 0.492 87 D N 1.910 122.364 120.400 0.090 0.000 2.316 87 D HA 0.169 4.809 4.640 0.000 0.000 0.245 87 D C 1.028 177.328 176.300 0.001 0.000 1.171 87 D CA -0.649 53.396 54.000 0.074 0.000 0.856 87 D CB 0.795 41.626 40.800 0.052 0.000 1.090 87 D HN 0.476 nan 8.370 nan 0.000 0.476 88 I N 1.002 121.515 120.570 -0.096 0.000 3.564 88 I HA -0.014 4.156 4.170 0.000 0.000 0.294 88 I C 1.187 177.075 176.117 -0.382 0.000 1.289 88 I CA -0.182 60.963 61.300 -0.258 0.000 1.325 88 I CB -0.186 37.574 38.000 -0.401 0.000 1.039 88 I HN 0.093 nan 8.210 nan 0.000 0.474 89 T N 1.940 116.297 114.554 -0.328 0.000 2.635 89 T HA -0.229 4.121 4.350 0.000 0.000 0.267 89 T C 2.165 176.773 174.700 -0.153 0.000 1.040 89 T CA 2.165 64.127 62.100 -0.230 0.000 1.156 89 T CB -0.312 68.556 68.868 0.000 0.000 0.863 89 T HN 0.647 nan 8.240 nan 0.000 0.430 90 A N 1.145 123.906 122.820 -0.099 0.000 1.902 90 A HA -0.096 4.224 4.320 0.000 0.000 0.217 90 A C 2.649 180.182 177.584 -0.086 0.000 1.181 90 A CA 2.016 54.013 52.037 -0.068 0.000 0.623 90 A CB -0.942 18.037 19.000 -0.036 0.000 0.818 90 A HN 0.435 nan 8.150 nan 0.000 0.443 91 S N -0.542 115.096 115.700 -0.104 0.000 2.368 91 S HA -0.135 4.335 4.470 0.000 0.000 0.225 91 S C 1.918 176.414 174.600 -0.175 0.000 1.030 91 S CA 1.484 59.622 58.200 -0.103 0.000 0.999 91 S CB -0.438 62.703 63.200 -0.097 0.000 0.844 91 S HN 0.352 nan 8.310 nan 0.000 0.459 92 V N 2.809 122.563 119.914 -0.267 0.000 2.307 92 V HA -0.159 3.961 4.120 0.000 0.000 0.245 92 V C 2.099 178.002 176.094 -0.319 0.000 1.045 92 V CA 1.604 63.690 62.300 -0.357 0.000 1.024 92 V CB -0.809 30.770 31.823 -0.405 0.000 0.651 92 V HN 0.408 nan 8.190 nan 0.000 0.449 93 N N -0.569 117.999 118.700 -0.220 0.000 2.166 93 N HA -0.182 4.558 4.740 0.000 0.000 0.186 93 N C 1.820 177.239 175.510 -0.152 0.000 1.019 93 N CA 1.756 54.700 53.050 -0.175 0.000 0.856 93 N CB -0.894 37.536 38.487 -0.095 0.000 0.993 93 N HN 0.551 nan 8.380 nan 0.000 0.426 94 c N 0.770 119.298 118.600 -0.120 0.000 2.466 94 c HA 0.188 4.758 4.570 0.000 0.000 0.278 94 c C 2.744 176.727 174.090 -0.179 0.000 1.288 94 c CA 0.844 57.112 56.329 -0.102 0.000 1.722 94 c CB -1.218 41.269 42.510 -0.038 0.000 2.017 94 c HN 0.471 nan 8.230 nan 0.000 0.488 95 A N 0.393 123.132 122.820 -0.134 0.000 1.940 95 A HA -0.217 4.104 4.320 0.000 0.000 0.219 95 A C 2.174 179.718 177.584 -0.067 0.000 1.176 95 A CA 1.933 53.973 52.037 0.005 0.000 0.631 95 A CB -0.580 18.387 19.000 -0.055 0.000 0.814 95 A HN 0.767 nan 8.150 nan 0.000 0.446 96 K N -0.473 119.746 120.400 -0.301 0.000 2.057 96 K HA -0.167 4.153 4.320 0.000 0.000 0.207 96 K C 2.219 178.800 176.600 -0.032 0.000 1.049 96 K CA 1.655 57.719 56.287 -0.373 0.000 0.931 96 K CB -0.146 31.929 32.500 -0.709 0.000 0.714 96 K HN 0.513 nan 8.250 nan 0.000 0.440 97 K N 1.206 121.553 120.400 -0.088 0.000 2.026 97 K HA -0.114 4.206 4.320 0.000 0.000 0.208 97 K C 2.041 178.533 176.600 -0.180 0.000 1.048 97 K CA 1.179 57.437 56.287 -0.048 0.000 0.929 97 K CB -0.045 32.452 32.500 -0.006 0.000 0.713 97 K HN 0.044 nan 8.250 nan 0.000 0.439 98 I N 0.401 120.679 120.570 -0.486 0.000 2.163 98 I HA -0.259 3.911 4.170 0.000 0.000 0.243 98 I C 2.277 178.224 176.117 -0.283 0.000 1.085 98 I CA 0.949 61.789 61.300 -0.766 0.000 1.347 98 I CB -0.242 37.093 38.000 -1.108 0.000 1.044 98 I HN 0.042 nan 8.210 nan 0.000 0.408 99 V N -0.080 119.845 119.914 0.019 0.000 3.078 99 V HA -0.168 3.952 4.120 0.000 0.000 0.265 99 V C 2.001 178.187 176.094 0.153 0.000 1.122 99 V CA 1.869 64.271 62.300 0.171 0.000 1.141 99 V CB -0.137 31.966 31.823 0.466 0.000 0.735 99 V HN 0.368 nan 8.190 nan 0.000 0.498 100 S N -0.645 115.138 115.700 0.138 0.000 2.575 100 S HA -0.012 4.459 4.470 0.000 0.000 0.215 100 S C 1.352 175.993 174.600 0.068 0.000 0.966 100 S CA 0.611 58.885 58.200 0.123 0.000 0.911 100 S CB -0.004 63.289 63.200 0.154 0.000 0.780 100 S HN 0.763 nan 8.310 nan 0.000 0.514 101 D N 0.906 121.329 120.400 0.038 0.000 2.312 101 D HA 0.097 4.737 4.640 0.000 0.000 0.211 101 D C 1.463 177.768 176.300 0.009 0.000 0.964 101 D CA 1.193 55.216 54.000 0.039 0.000 0.877 101 D CB -0.017 40.827 40.800 0.073 0.000 0.924 101 D HN 0.436 nan 8.370 nan 0.000 0.515 102 G N -0.477 108.331 108.800 0.014 0.000 3.006 102 G HA2 -0.198 3.762 3.960 0.000 0.000 0.195 102 G HA3 -0.198 3.762 3.960 0.000 0.000 0.195 102 G C 0.811 175.724 174.900 0.021 0.000 1.034 102 G CA -0.113 44.995 45.100 0.013 0.000 0.807 102 G HN 0.178 nan 8.290 nan 0.000 0.469 103 N N 1.786 120.491 118.700 0.009 0.000 2.214 103 N HA 0.395 5.135 4.740 0.000 0.000 0.214 103 N C 1.508 177.036 175.510 0.030 0.000 1.132 103 N CA 1.315 54.379 53.050 0.023 0.000 0.856 103 N CB 0.849 39.341 38.487 0.007 0.000 1.020 103 N HN 1.166 nan 8.380 nan 0.000 0.509 104 G N 1.884 110.705 108.800 0.035 0.000 2.582 104 G HA2 -0.360 3.600 3.960 0.000 0.000 0.288 104 G HA3 -0.360 3.600 3.960 0.000 0.000 0.288 104 G C 0.842 175.595 174.900 -0.245 0.000 1.247 104 G CA 0.418 45.531 45.100 0.021 0.000 0.972 104 G HN 0.277 nan 8.290 nan 0.000 0.557 105 M N 1.052 120.206 119.600 -0.742 0.000 2.659 105 M HA 0.043 4.523 4.480 0.000 0.000 0.243 105 M C 2.089 178.215 176.300 -0.290 0.000 1.111 105 M CA 0.953 55.679 55.300 -0.957 0.000 1.070 105 M CB -0.399 30.679 32.600 -2.535 0.000 1.525 105 M HN 0.543 nan 8.290 nan 0.000 0.517 106 N N 1.108 119.807 118.700 -0.001 0.000 2.443 106 N HA -0.096 4.644 4.740 0.000 0.000 0.184 106 N C 1.716 177.292 175.510 0.110 0.000 1.037 106 N CA 1.018 54.221 53.050 0.254 0.000 0.896 106 N CB -0.151 38.467 38.487 0.218 0.000 0.959 106 N HN 0.339 nan 8.380 nan 0.000 0.442 107 A N 0.456 123.236 122.820 -0.068 0.000 1.978 107 A HA -0.141 4.179 4.320 0.000 0.000 0.220 107 A C 0.278 177.686 177.584 -0.294 0.000 1.170 107 A CA 0.798 52.672 52.037 -0.272 0.000 0.636 107 A CB -0.262 18.368 19.000 -0.616 0.000 0.810 107 A HN 0.362 nan 8.150 nan 0.000 0.448 108 W N 0.367 121.666 121.300 -0.002 0.000 2.367 108 W HA 0.376 5.037 4.660 0.001 0.000 0.329 108 W C 0.673 177.272 176.519 0.133 0.000 1.066 108 W CA -0.837 56.540 57.345 0.054 0.000 1.435 108 W CB 0.783 30.255 29.460 0.020 0.000 1.296 108 W HN 0.004 nan 8.180 nan 0.000 0.401 109 V N 3.702 123.757 119.914 0.235 0.000 2.392 109 V HA -0.343 3.777 4.120 0.000 0.000 0.249 109 V C 2.315 178.508 176.094 0.165 0.000 1.059 109 V CA 2.662 65.064 62.300 0.171 0.000 1.051 109 V CB -0.915 30.968 31.823 0.100 0.000 0.658 109 V HN 0.673 nan 8.190 nan 0.000 0.455 110 A N -1.157 121.777 122.820 0.190 0.000 1.972 110 A HA -0.268 4.052 4.320 0.000 0.000 0.219 110 A C 1.925 179.591 177.584 0.136 0.000 1.169 110 A CA 1.756 53.868 52.037 0.125 0.000 0.635 110 A CB -0.827 18.262 19.000 0.149 0.000 0.810 110 A HN 0.758 nan 8.150 nan 0.000 0.446 111 W N 0.734 122.077 121.300 0.072 0.000 2.355 111 W HA -0.208 4.452 4.660 -0.000 0.000 0.309 111 W C 2.396 178.922 176.519 0.013 0.000 1.206 111 W CA 2.132 59.484 57.345 0.011 0.000 1.284 111 W CB -0.216 29.213 29.460 -0.051 0.000 1.145 111 W HN 0.301 nan 8.180 nan 0.000 0.502 112 R N 0.257 120.821 120.500 0.107 0.000 2.081 112 R HA -0.193 4.147 4.340 0.000 0.000 0.235 112 R C 1.788 177.944 176.300 -0.240 0.000 1.131 112 R CA 2.011 58.025 56.100 -0.143 0.000 0.960 112 R CB -0.628 29.744 30.300 0.119 0.000 0.856 112 R HN 0.159 nan 8.270 nan 0.000 0.436 113 N N -0.052 118.566 118.700 -0.136 0.000 2.416 113 N HA -0.029 4.711 4.740 0.000 0.000 0.177 113 N C 0.942 176.327 175.510 -0.208 0.000 1.036 113 N CA 0.909 53.873 53.050 -0.144 0.000 0.901 113 N CB 0.270 38.702 38.487 -0.093 0.000 0.976 113 N HN 0.323 nan 8.380 nan 0.000 0.444 114 R N -1.770 118.577 120.500 -0.255 0.000 2.517 114 R HA 0.327 4.667 4.340 0.000 0.000 0.265 114 R C 0.936 177.128 176.300 -0.180 0.000 0.921 114 R CA 0.038 55.958 56.100 -0.300 0.000 1.054 114 R CB 0.532 30.476 30.300 -0.594 0.000 1.340 114 R HN 0.116 nan 8.270 nan 0.000 0.551 115 c N 0.474 118.890 118.600 -0.307 0.000 2.553 115 c HA 0.189 4.759 4.570 0.000 0.000 0.447 115 c C 0.960 174.742 174.090 -0.515 0.000 1.351 115 c CA -0.476 55.672 56.329 -0.302 0.000 2.354 115 c CB 0.145 42.464 42.510 -0.318 0.000 2.905 115 c HN 0.259 nan 8.230 nan 0.000 0.554 116 K N 1.329 121.087 120.400 -1.070 0.000 2.491 116 K HA 0.279 4.599 4.320 0.000 0.000 0.279 116 K C 1.177 177.556 176.600 -0.369 0.000 1.026 116 K CA 1.319 57.017 56.287 -0.982 0.000 1.070 116 K CB -0.224 31.530 32.500 -1.243 0.000 0.887 116 K HN 0.677 nan 8.250 nan 0.000 0.481 117 G N 2.473 111.174 108.800 -0.165 0.000 2.205 117 G HA2 -0.323 3.637 3.960 0.000 0.000 0.261 117 G HA3 -0.323 3.637 3.960 0.000 0.000 0.261 117 G C 0.254 175.134 174.900 -0.032 0.000 0.980 117 G CA 0.723 45.783 45.100 -0.066 0.000 0.632 117 G HN 0.869 nan 8.290 nan 0.000 0.533 118 T N -2.082 112.455 114.554 -0.027 0.000 2.862 118 T HA 0.516 4.866 4.350 0.000 0.000 0.276 118 T C 0.122 174.865 174.700 0.070 0.000 0.974 118 T CA 0.326 62.441 62.100 0.026 0.000 0.966 118 T CB 1.729 70.632 68.868 0.059 0.000 1.072 118 T HN 0.067 nan 8.240 nan 0.000 0.538 119 D N 1.050 121.494 120.400 0.073 0.000 2.600 119 D HA 0.099 4.739 4.640 0.000 0.000 0.226 119 D C 1.604 177.983 176.300 0.131 0.000 1.119 119 D CA -0.346 53.697 54.000 0.073 0.000 1.051 119 D CB -0.581 40.235 40.800 0.026 0.000 1.106 119 D HN 0.511 nan 8.370 nan 0.000 0.491 120 V N 1.380 121.418 119.914 0.206 0.000 2.759 120 V HA -0.229 3.891 4.120 0.000 0.000 0.256 120 V C 2.111 178.398 176.094 0.321 0.000 1.080 120 V CA 1.623 64.145 62.300 0.370 0.000 1.101 120 V CB -0.858 31.157 31.823 0.320 0.000 0.698 120 V HN 0.553 nan 8.190 nan 0.000 0.477 121 Q N 1.736 121.642 119.800 0.177 0.000 2.234 121 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 121 Q C 2.106 178.155 176.000 0.082 0.000 0.980 121 Q CA 2.262 58.142 55.803 0.128 0.000 0.869 121 Q CB -0.479 28.308 28.738 0.082 0.000 0.912 121 Q HN 0.692 nan 8.270 nan 0.000 0.436 122 A N 0.445 123.267 122.820 0.003 0.000 2.024 122 A HA -0.166 4.154 4.320 0.000 0.000 0.220 122 A C 1.419 178.885 177.584 -0.196 0.000 1.164 122 A CA 1.163 53.111 52.037 -0.148 0.000 0.643 122 A CB -1.148 17.682 19.000 -0.284 0.000 0.806 122 A HN 0.683 nan 8.150 nan 0.000 0.451 123 W N 0.064 121.399 121.300 0.058 0.000 2.525 123 W HA 0.052 4.713 4.660 0.001 0.000 0.259 123 W C 1.656 178.203 176.519 0.046 0.000 1.253 123 W CA 0.918 58.302 57.345 0.064 0.000 1.262 123 W CB -0.125 29.383 29.460 0.081 0.000 1.122 123 W HN 0.509 nan 8.180 nan 0.000 0.607 124 I N -0.445 120.247 120.570 0.203 0.000 4.025 124 I HA 0.292 4.462 4.170 0.000 0.000 0.336 124 I C 1.059 177.216 176.117 0.067 0.000 1.390 124 I CA -0.634 60.742 61.300 0.128 0.000 1.099 124 I CB -0.533 37.541 38.000 0.123 0.000 1.049 124 I HN -0.237 nan 8.210 nan 0.000 0.394 125 R N 1.762 122.284 120.500 0.037 0.000 2.570 125 R HA 0.313 4.653 4.340 0.000 0.000 0.277 125 R C 0.893 177.199 176.300 0.009 0.000 1.039 125 R CA 0.866 56.971 56.100 0.008 0.000 1.065 125 R CB 0.236 30.520 30.300 -0.027 0.000 0.964 125 R HN 0.423 nan 8.270 nan 0.000 0.428 126 G N 1.942 110.747 108.800 0.008 0.000 2.284 126 G HA2 -0.335 3.625 3.960 0.000 0.000 0.247 126 G HA3 -0.335 3.625 3.960 0.000 0.000 0.247 126 G C 0.115 175.023 174.900 0.014 0.000 1.012 126 G CA 0.180 45.285 45.100 0.008 0.000 0.618 126 G HN 0.769 nan 8.290 nan 0.000 0.521 127 c N 1.583 120.195 118.600 0.021 0.000 2.632 127 c HA 0.559 5.129 4.570 0.000 0.000 0.415 127 c C 1.230 175.331 174.090 0.018 0.000 1.332 127 c CA -0.571 55.770 56.329 0.021 0.000 1.874 127 c CB 0.304 42.831 42.510 0.028 0.000 2.596 127 c HN 0.579 nan 8.230 nan 0.000 0.590 128 R N 2.895 123.403 120.500 0.014 0.000 2.288 128 R HA 0.523 4.863 4.340 0.000 0.000 0.330 128 R C -0.713 175.594 176.300 0.013 0.000 1.069 128 R CA 0.245 56.352 56.100 0.012 0.000 0.941 128 R CB -0.024 30.282 30.300 0.009 0.000 0.998 128 R HN 0.742 nan 8.270 nan 0.000 0.452 129 L N 0.000 121.232 121.223 0.014 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.073 42.059 0.023 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502