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 2dqf_1_F 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 0.000 176.657 176.600 0.095 0.000 0.988 1 K CA 0.000 56.303 56.287 0.027 0.000 0.838 1 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 2 V N 5.256 125.201 119.914 0.051 0.000 2.294 2 V HA 0.360 4.480 4.120 -0.000 0.000 0.272 2 V C -0.153 176.007 176.094 0.110 0.000 1.027 2 V CA -0.547 61.833 62.300 0.135 0.000 0.823 2 V CB -0.077 31.810 31.823 0.106 0.000 1.030 2 V HN 0.569 nan 8.190 nan 0.000 0.457 3 F N 2.548 122.523 119.950 0.041 0.000 2.539 3 F HA 0.467 4.994 4.527 -0.000 0.000 0.340 3 F C 1.348 177.084 175.800 -0.107 0.000 1.185 3 F CA 0.879 58.840 58.000 -0.064 0.000 1.333 3 F CB 0.622 39.523 39.000 -0.166 0.000 1.152 3 F HN 0.489 nan 8.300 nan 0.000 0.602 4 G N 1.519 110.335 108.800 0.028 0.000 2.389 4 G HA2 0.311 4.271 3.960 -0.000 0.000 0.317 4 G HA3 0.311 4.271 3.960 -0.000 0.000 0.317 4 G C 0.608 175.365 174.900 -0.238 0.000 1.137 4 G CA -0.650 44.430 45.100 -0.034 0.000 0.870 4 G HN 0.756 nan 8.290 nan 0.000 0.496 5 R N 0.694 121.031 120.500 -0.273 0.000 2.143 5 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 5 R C 2.330 178.525 176.300 -0.175 0.000 1.126 5 R CA 2.595 58.483 56.100 -0.353 0.000 0.927 5 R CB -0.793 29.590 30.300 0.139 0.000 0.860 5 R HN 0.552 nan 8.270 nan 0.000 0.433 6 c N 0.551 119.129 118.600 -0.038 0.000 2.413 6 c HA -0.080 4.489 4.570 -0.000 0.000 0.277 6 c C 2.624 176.717 174.090 0.004 0.000 1.265 6 c CA 1.098 57.427 56.329 0.000 0.000 1.752 6 c CB -0.982 41.538 42.510 0.017 0.000 1.998 6 c HN 0.693 nan 8.230 nan 0.000 0.489 7 E N 0.489 120.700 120.200 0.018 0.000 2.085 7 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 7 E C 2.038 178.755 176.600 0.196 0.000 0.994 7 E CA 1.238 57.700 56.400 0.103 0.000 0.801 7 E CB -0.218 29.536 29.700 0.091 0.000 0.743 7 E HN 0.520 nan 8.360 nan 0.000 0.453 8 L N 0.803 122.077 121.223 0.084 0.000 2.093 8 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 8 L C 2.278 179.046 176.870 -0.170 0.000 1.085 8 L CA 2.025 56.718 54.840 -0.244 0.000 0.755 8 L CB -0.709 41.002 42.059 -0.580 0.000 0.904 8 L HN 0.195 nan 8.230 nan 0.000 0.435 9 A N -0.200 122.564 122.820 -0.092 0.000 1.883 9 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 9 A C 2.472 180.058 177.584 0.003 0.000 1.186 9 A CA 2.163 54.190 52.037 -0.016 0.000 0.624 9 A CB -1.291 17.728 19.000 0.032 0.000 0.822 9 A HN 0.581 nan 8.150 nan 0.000 0.444 10 A N -0.353 122.479 122.820 0.020 0.000 1.902 10 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 10 A C 2.529 180.139 177.584 0.044 0.000 1.181 10 A CA 2.197 54.254 52.037 0.033 0.000 0.623 10 A CB -1.072 17.954 19.000 0.043 0.000 0.818 10 A HN 1.086 nan 8.150 nan 0.000 0.443 11 A N -0.286 122.577 122.820 0.071 0.000 1.858 11 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 11 A C 2.279 179.952 177.584 0.149 0.000 1.190 11 A CA 1.945 54.070 52.037 0.146 0.000 0.617 11 A CB -0.641 18.423 19.000 0.105 0.000 0.827 11 A HN 0.525 nan 8.150 nan 0.000 0.443 12 M N -0.856 118.722 119.600 -0.038 0.000 2.149 12 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 12 M C 2.285 178.549 176.300 -0.059 0.000 1.064 12 M CA 2.099 57.339 55.300 -0.101 0.000 1.102 12 M CB -0.377 32.125 32.600 -0.163 0.000 1.369 12 M HN 0.482 nan 8.290 nan 0.000 0.408 13 K N 0.569 120.956 120.400 -0.022 0.000 2.026 13 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 13 K C 2.041 178.614 176.600 -0.045 0.000 1.048 13 K CA 1.429 57.705 56.287 -0.019 0.000 0.929 13 K CB 0.003 32.507 32.500 0.005 0.000 0.713 13 K HN 0.239 nan 8.250 nan 0.000 0.439 14 R N -0.464 120.001 120.500 -0.058 0.000 2.105 14 R HA -0.112 4.228 4.340 -0.000 0.000 0.239 14 R C 1.690 177.813 176.300 -0.295 0.000 1.135 14 R CA 1.304 57.302 56.100 -0.169 0.000 0.967 14 R CB -0.259 29.915 30.300 -0.210 0.000 0.861 14 R HN 0.417 nan 8.270 nan 0.000 0.442 15 H N -0.663 118.339 119.070 -0.112 0.000 2.536 15 H HA 0.125 4.681 4.556 -0.000 0.000 0.276 15 H C 0.767 175.984 175.328 -0.185 0.000 1.019 15 H CA 0.651 56.610 56.048 -0.148 0.000 1.159 15 H CB 0.445 30.096 29.762 -0.185 0.000 1.373 15 H HN 0.432 nan 8.280 nan 0.000 0.584 16 G N 1.614 110.362 108.800 -0.086 0.000 2.272 16 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.280 16 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.280 16 G C 0.766 175.578 174.900 -0.147 0.000 1.067 16 G CA 0.196 45.249 45.100 -0.078 0.000 0.902 16 G HN 0.454 nan 8.290 nan 0.000 0.500 17 L N -0.783 120.291 121.223 -0.248 0.000 2.554 17 L HA 0.201 4.541 4.340 -0.000 0.000 0.225 17 L C 1.184 177.998 176.870 -0.093 0.000 1.104 17 L CA -0.119 54.419 54.840 -0.503 0.000 0.866 17 L CB 0.211 41.677 42.059 -0.989 0.000 1.047 17 L HN 0.272 nan 8.230 nan 0.000 0.468 18 D N 0.993 121.414 120.400 0.035 0.000 2.358 18 D HA -0.030 4.610 4.640 -0.000 0.000 0.258 18 D C 0.765 177.178 176.300 0.188 0.000 1.223 18 D CA 0.422 54.511 54.000 0.149 0.000 0.886 18 D CB 0.321 41.178 40.800 0.094 0.000 1.120 18 D HN 0.074 nan 8.370 nan 0.000 0.482 19 N N 2.816 121.672 118.700 0.259 0.000 2.741 19 N HA -0.302 4.437 4.740 -0.000 0.000 0.251 19 N C -1.190 174.458 175.510 0.231 0.000 1.112 19 N CA 0.470 53.647 53.050 0.211 0.000 0.750 19 N CB -2.043 36.514 38.487 0.116 0.000 1.119 19 N HN 0.490 nan 8.380 nan 0.000 0.561 20 Y N 1.856 122.289 120.300 0.221 0.000 2.496 20 Y HA 0.280 4.830 4.550 -0.000 0.000 0.334 20 Y C 0.808 176.887 175.900 0.300 0.000 1.080 20 Y CA -0.055 58.154 58.100 0.181 0.000 1.355 20 Y CB 0.457 38.958 38.460 0.069 0.000 1.193 20 Y HN 0.150 nan 8.280 nan 0.000 0.523 21 R N 4.236 124.585 120.500 -0.252 0.000 3.405 21 R HA -0.196 4.144 4.340 -0.000 0.000 0.258 21 R C 0.825 177.166 176.300 0.068 0.000 1.030 21 R CA 0.879 56.933 56.100 -0.076 0.000 0.691 21 R CB -2.265 28.059 30.300 0.040 0.000 1.093 21 R HN 1.406 nan 8.270 nan 0.000 0.448 22 G N -1.002 107.803 108.800 0.010 0.000 2.198 22 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.257 22 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.257 22 G C -0.492 174.273 174.900 -0.225 0.000 1.042 22 G CA 0.504 45.541 45.100 -0.105 0.000 0.791 22 G HN 0.417 nan 8.290 nan 0.000 0.502 23 Y N 1.166 121.547 120.300 0.135 0.000 2.338 23 Y HA 0.531 5.080 4.550 -0.000 0.000 0.328 23 Y C 0.920 176.941 175.900 0.203 0.000 0.965 23 Y CA -0.475 57.684 58.100 0.098 0.000 1.208 23 Y CB 1.531 39.984 38.460 -0.012 0.000 1.132 23 Y HN 0.424 nan 8.280 nan 0.000 0.469 24 S N 2.431 118.280 115.700 0.247 0.000 2.568 24 S HA -0.010 4.460 4.470 -0.000 0.000 0.282 24 S C 1.228 176.015 174.600 0.312 0.000 1.338 24 S CA -0.711 57.632 58.200 0.238 0.000 1.045 24 S CB 0.847 64.148 63.200 0.168 0.000 0.873 24 S HN 0.785 nan 8.310 nan 0.000 0.516 25 L N 3.338 124.748 121.223 0.311 0.000 2.103 25 L HA -0.039 4.301 4.340 -0.000 0.000 0.215 25 L C 2.313 179.358 176.870 0.292 0.000 1.080 25 L CA 2.490 57.532 54.840 0.336 0.000 0.764 25 L CB -1.514 40.664 42.059 0.199 0.000 0.890 25 L HN 0.994 nan 8.230 nan 0.000 0.435 26 G N -0.964 107.979 108.800 0.238 0.000 2.450 26 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.220 26 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.220 26 G C 1.495 176.490 174.900 0.159 0.000 1.130 26 G CA 0.774 46.023 45.100 0.248 0.000 0.760 26 G HN 0.500 nan 8.290 nan 0.000 0.557 27 N N 0.243 119.001 118.700 0.097 0.000 2.166 27 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 27 N C 1.959 177.309 175.510 -0.266 0.000 1.019 27 N CA 1.202 54.242 53.050 -0.017 0.000 0.856 27 N CB -0.280 38.102 38.487 -0.175 0.000 0.993 27 N HN 0.618 nan 8.380 nan 0.000 0.426 28 W N 0.919 122.160 121.300 -0.098 0.000 2.418 28 W HA -0.001 4.659 4.660 -0.000 0.000 0.292 28 W C 2.334 178.727 176.519 -0.209 0.000 1.213 28 W CA -0.053 57.145 57.345 -0.245 0.000 1.283 28 W CB -0.686 28.631 29.460 -0.239 0.000 1.119 28 W HN -0.200 nan 8.180 nan 0.000 0.542 29 V N -0.236 119.726 119.914 0.080 0.000 2.270 29 V HA -0.333 3.787 4.120 -0.000 0.000 0.245 29 V C 2.214 178.183 176.094 -0.209 0.000 1.043 29 V CA 1.782 64.111 62.300 0.048 0.000 1.014 29 V CB -1.310 30.606 31.823 0.155 0.000 0.645 29 V HN 0.417 nan 8.190 nan 0.000 0.447 30 c N 0.507 118.774 118.600 -0.554 0.000 2.413 30 c HA -0.161 4.408 4.570 -0.000 0.000 0.276 30 c C 3.106 176.936 174.090 -0.433 0.000 1.236 30 c CA 1.040 56.715 56.329 -1.089 0.000 1.735 30 c CB -1.256 40.812 42.510 -0.738 0.000 2.031 30 c HN 0.592 nan 8.230 nan 0.000 0.474 31 A N 0.320 123.037 122.820 -0.172 0.000 1.883 31 A HA 0.059 4.378 4.320 -0.000 0.000 0.217 31 A C 2.482 179.957 177.584 -0.181 0.000 1.186 31 A CA 2.400 54.378 52.037 -0.098 0.000 0.624 31 A CB -1.232 17.585 19.000 -0.305 0.000 0.822 31 A HN 0.902 nan 8.150 nan 0.000 0.444 32 A N -0.228 122.479 122.820 -0.189 0.000 1.969 32 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 32 A C 2.037 179.460 177.584 -0.268 0.000 1.169 32 A CA 2.325 54.292 52.037 -0.117 0.000 0.635 32 A CB -0.373 18.650 19.000 0.038 0.000 0.810 32 A HN 0.508 nan 8.150 nan 0.000 0.445 33 K N -0.355 119.675 120.400 -0.616 0.000 2.002 33 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 33 K C 1.335 177.389 176.600 -0.910 0.000 1.048 33 K CA 1.912 57.399 56.287 -1.334 0.000 0.930 33 K CB -0.721 30.740 32.500 -1.733 0.000 0.714 33 K HN 0.333 nan 8.250 nan 0.000 0.438 34 F N 1.336 121.050 119.950 -0.393 0.000 2.367 34 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 34 F C 2.219 177.942 175.800 -0.128 0.000 1.094 34 F CA 0.830 58.701 58.000 -0.215 0.000 1.409 34 F CB -0.146 38.753 39.000 -0.169 0.000 1.064 34 F HN 0.107 nan 8.300 nan 0.000 0.528 35 E N -0.218 119.992 120.200 0.017 0.000 2.072 35 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 35 E C 1.961 178.568 176.600 0.012 0.000 0.982 35 E CA 1.675 58.108 56.400 0.054 0.000 0.803 35 E CB -0.260 29.481 29.700 0.068 0.000 0.755 35 E HN 0.413 nan 8.360 nan 0.000 0.453 36 S N -1.086 114.578 115.700 -0.059 0.000 2.817 36 S HA 0.119 4.589 4.470 -0.000 0.000 0.262 36 S C 0.403 174.949 174.600 -0.090 0.000 1.051 36 S CA 0.053 58.231 58.200 -0.037 0.000 1.185 36 S CB 0.337 63.547 63.200 0.017 0.000 1.152 36 S HN 0.045 nan 8.310 nan 0.000 0.653 37 N N 1.044 119.588 118.700 -0.260 0.000 2.754 37 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 37 N C -0.385 175.020 175.510 -0.175 0.000 1.093 37 N CA 0.891 53.725 53.050 -0.360 0.000 0.699 37 N CB -2.327 36.065 38.487 -0.158 0.000 1.016 37 N HN 0.553 nan 8.380 nan 0.000 0.552 38 F N -3.503 116.422 119.950 -0.042 0.000 2.973 38 F HA -0.277 4.250 4.527 -0.000 0.000 0.299 38 F C 0.910 176.763 175.800 0.088 0.000 0.737 38 F CA 0.723 58.731 58.000 0.014 0.000 1.151 38 F CB -2.078 36.965 39.000 0.071 0.000 1.440 38 F HN 0.378 nan 8.300 nan 0.000 0.367 39 N N 1.230 120.050 118.700 0.200 0.000 2.406 39 N HA 0.195 4.935 4.740 -0.000 0.000 0.251 39 N C 1.272 176.870 175.510 0.146 0.000 1.069 39 N CA 0.814 53.961 53.050 0.161 0.000 0.947 39 N CB 1.065 39.608 38.487 0.093 0.000 1.111 39 N HN 0.278 nan 8.380 nan 0.000 0.497 40 T N 0.841 115.505 114.554 0.184 0.000 3.007 40 T HA -0.113 4.236 4.350 -0.000 0.000 0.270 40 T C 1.073 175.845 174.700 0.121 0.000 1.107 40 T CA 1.184 63.375 62.100 0.153 0.000 1.118 40 T CB -0.026 68.960 68.868 0.196 0.000 0.889 40 T HN 0.560 nan 8.240 nan 0.000 0.506 41 Q N 0.513 120.377 119.800 0.106 0.000 2.319 41 Q HA 0.480 4.820 4.340 -0.000 0.000 0.202 41 Q C 0.779 176.820 176.000 0.068 0.000 0.896 41 Q CA -0.258 55.599 55.803 0.090 0.000 0.942 41 Q CB 0.259 29.041 28.738 0.073 0.000 1.083 41 Q HN 0.691 nan 8.270 nan 0.000 0.510 42 A N 1.792 124.648 122.820 0.061 0.000 2.545 42 A HA 0.163 4.483 4.320 -0.000 0.000 0.253 42 A C 0.299 177.872 177.584 -0.017 0.000 1.074 42 A CA 0.399 52.452 52.037 0.026 0.000 0.760 42 A CB -0.095 18.924 19.000 0.031 0.000 1.005 42 A HN 0.215 nan 8.150 nan 0.000 0.506 43 T N 0.660 115.169 114.554 -0.075 0.000 2.841 43 T HA 0.490 4.840 4.350 -0.000 0.000 0.285 43 T C -0.676 173.926 174.700 -0.165 0.000 0.991 43 T CA -0.778 61.191 62.100 -0.218 0.000 0.966 43 T CB 1.067 69.774 68.868 -0.268 0.000 0.962 43 T HN 0.652 nan 8.240 nan 0.000 0.438 44 N N 3.116 121.708 118.700 -0.180 0.000 2.564 44 N HA 0.253 4.993 4.740 -0.000 0.000 0.248 44 N C -0.360 175.087 175.510 -0.106 0.000 0.986 44 N CA -0.660 52.332 53.050 -0.097 0.000 0.921 44 N CB 1.014 39.477 38.487 -0.040 0.000 1.136 44 N HN 0.490 nan 8.380 nan 0.000 0.509 45 R N 2.013 122.462 120.500 -0.084 0.000 2.543 45 R HA 0.202 4.542 4.340 -0.000 0.000 0.277 45 R C -0.573 175.715 176.300 -0.019 0.000 1.074 45 R CA -0.095 55.972 56.100 -0.055 0.000 1.076 45 R CB 0.533 30.812 30.300 -0.036 0.000 0.993 45 R HN 0.582 nan 8.270 nan 0.000 0.459 46 N N 0.372 119.073 118.700 0.001 0.000 2.314 46 N HA 0.071 4.811 4.740 -0.000 0.000 0.304 46 N C 0.691 176.211 175.510 0.016 0.000 1.073 46 N CA -0.259 52.800 53.050 0.014 0.000 0.822 46 N CB 2.024 40.529 38.487 0.029 0.000 1.280 46 N HN 0.594 nan 8.380 nan 0.000 0.489 47 T N -2.395 112.167 114.554 0.015 0.000 2.897 47 T HA -0.219 4.131 4.350 -0.000 0.000 0.271 47 T C 0.903 175.614 174.700 0.017 0.000 1.084 47 T CA 1.242 63.350 62.100 0.014 0.000 1.123 47 T CB -0.288 68.587 68.868 0.012 0.000 0.865 47 T HN 0.582 nan 8.240 nan 0.000 0.496 48 D N 1.274 121.688 120.400 0.023 0.000 2.371 48 D HA 0.197 4.837 4.640 -0.000 0.000 0.234 48 D C 1.666 177.982 176.300 0.027 0.000 1.049 48 D CA 0.631 54.647 54.000 0.025 0.000 0.907 48 D CB -0.952 39.868 40.800 0.034 0.000 0.891 48 D HN 0.616 nan 8.370 nan 0.000 0.531 49 G N -0.351 108.465 108.800 0.027 0.000 2.241 49 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 49 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 49 G C 0.491 175.420 174.900 0.048 0.000 0.998 49 G CA 0.508 45.627 45.100 0.030 0.000 0.621 49 G HN 0.905 nan 8.290 nan 0.000 0.519 50 S N -0.432 115.304 115.700 0.059 0.000 2.707 50 S HA 0.813 5.283 4.470 -0.000 0.000 0.276 50 S C -0.132 174.523 174.600 0.092 0.000 1.179 50 S CA 0.647 58.903 58.200 0.093 0.000 0.992 50 S CB 2.274 65.537 63.200 0.105 0.000 1.030 50 S HN 0.768 nan 8.310 nan 0.000 0.554 51 T N 1.286 115.930 114.554 0.151 0.000 2.909 51 T HA 0.462 4.812 4.350 -0.000 0.000 0.299 51 T C -1.812 172.921 174.700 0.056 0.000 1.073 51 T CA -0.765 61.345 62.100 0.016 0.000 0.999 51 T CB 1.443 70.224 68.868 -0.144 0.000 1.098 51 T HN 0.639 nan 8.240 nan 0.000 0.477 52 D N 1.947 122.291 120.400 -0.092 0.000 2.280 52 D HA 0.380 5.020 4.640 -0.000 0.000 0.236 52 D C -0.809 175.445 176.300 -0.076 0.000 1.082 52 D CA -0.072 53.959 54.000 0.052 0.000 0.834 52 D CB 1.042 41.879 40.800 0.062 0.000 1.100 52 D HN 0.380 nan 8.370 nan 0.000 0.486 53 Y N 0.496 120.859 120.300 0.106 0.000 2.487 53 Y HA 0.496 5.046 4.550 -0.000 0.000 0.337 53 Y C 1.401 177.352 175.900 0.086 0.000 1.076 53 Y CA -0.436 57.717 58.100 0.088 0.000 1.115 53 Y CB 1.592 40.100 38.460 0.080 0.000 1.235 53 Y HN 0.620 nan 8.280 nan 0.000 0.468 54 G N 1.493 110.431 108.800 0.230 0.000 2.692 54 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.248 54 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.248 54 G C 0.712 175.674 174.900 0.103 0.000 1.340 54 G CA 0.194 45.383 45.100 0.149 0.000 0.896 54 G HN 0.787 nan 8.290 nan 0.000 0.570 55 I N -0.322 120.286 120.570 0.064 0.000 2.300 55 I HA -0.089 4.081 4.170 -0.000 0.000 0.252 55 I C 2.059 178.182 176.117 0.009 0.000 1.119 55 I CA 1.990 63.303 61.300 0.023 0.000 1.384 55 I CB -0.144 37.816 38.000 -0.067 0.000 1.062 55 I HN 0.398 nan 8.210 nan 0.000 0.426 56 L N 0.350 121.600 121.223 0.044 0.000 3.066 56 L HA 0.241 4.581 4.340 -0.000 0.000 0.265 56 L C -0.037 177.021 176.870 0.314 0.000 1.232 56 L CA -0.243 54.643 54.840 0.078 0.000 1.031 56 L CB 0.052 42.103 42.059 -0.013 0.000 1.379 56 L HN 0.109 nan 8.230 nan 0.000 0.563 57 Q N 1.315 121.249 119.800 0.223 0.000 2.437 57 Q HA -0.180 4.160 4.340 -0.000 0.000 0.354 57 Q C -0.215 175.956 176.000 0.285 0.000 1.402 57 Q CA 1.046 56.987 55.803 0.231 0.000 1.020 57 Q CB -1.446 27.411 28.738 0.199 0.000 1.220 57 Q HN 0.517 nan 8.270 nan 0.000 0.368 58 I N 1.211 121.958 120.570 0.296 0.000 2.416 58 I HA 0.038 4.208 4.170 -0.000 0.000 0.288 58 I C 1.101 177.437 176.117 0.365 0.000 1.051 58 I CA -0.303 61.170 61.300 0.289 0.000 1.375 58 I CB 0.634 38.770 38.000 0.227 0.000 1.407 58 I HN 0.202 nan 8.210 nan 0.000 0.516 59 N N 3.475 122.408 118.700 0.388 0.000 2.513 59 N HA -0.031 4.709 4.740 -0.000 0.000 0.268 59 N C 1.128 176.845 175.510 0.346 0.000 1.180 59 N CA 0.072 53.334 53.050 0.354 0.000 0.948 59 N CB 0.906 39.570 38.487 0.294 0.000 1.083 59 N HN 0.610 nan 8.380 nan 0.000 0.455 60 S N 2.973 118.859 115.700 0.309 0.000 2.561 60 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 60 S C 1.671 176.335 174.600 0.106 0.000 0.977 60 S CA 0.341 58.668 58.200 0.210 0.000 0.926 60 S CB -0.087 63.277 63.200 0.273 0.000 0.769 60 S HN 0.728 nan 8.310 nan 0.000 0.533 61 R N -1.012 119.551 120.500 0.105 0.000 2.189 61 R HA 0.205 4.544 4.340 -0.000 0.000 0.203 61 R C 1.293 177.499 176.300 -0.157 0.000 1.012 61 R CA 0.620 56.716 56.100 -0.007 0.000 1.015 61 R CB -0.034 30.286 30.300 0.033 0.000 0.938 61 R HN 0.520 nan 8.270 nan 0.000 0.472 62 W N -1.603 119.504 121.300 -0.321 0.000 2.777 62 W HA 0.213 4.873 4.660 -0.000 0.000 0.260 62 W C 0.956 176.968 176.519 -0.844 0.000 1.194 62 W CA -0.086 56.815 57.345 -0.740 0.000 1.447 62 W CB 0.067 28.816 29.460 -1.185 0.000 1.009 62 W HN 0.039 nan 8.180 nan 0.000 0.613 63 W N -1.183 120.241 121.300 0.207 0.000 2.952 63 W HA 0.208 4.868 4.660 -0.000 0.000 0.251 63 W C 0.809 177.356 176.519 0.046 0.000 1.144 63 W CA 0.228 57.642 57.345 0.115 0.000 1.551 63 W CB -0.609 28.909 29.460 0.096 0.000 0.978 63 W HN -0.360 nan 8.180 nan 0.000 0.648 64 c N 0.221 118.962 118.600 0.234 0.000 2.719 64 c HA 0.645 5.215 4.570 -0.000 0.000 0.327 64 c C -0.331 173.762 174.090 0.004 0.000 1.238 64 c CA -1.009 55.367 56.329 0.079 0.000 1.727 64 c CB 1.223 43.736 42.510 0.006 0.000 2.256 64 c HN 0.229 nan 8.230 nan 0.000 0.489 65 N N 1.096 119.769 118.700 -0.045 0.000 2.407 65 N HA 0.308 5.048 4.740 -0.000 0.000 0.277 65 N C -0.514 174.940 175.510 -0.093 0.000 0.995 65 N CA -0.025 52.994 53.050 -0.052 0.000 0.903 65 N CB 1.637 40.100 38.487 -0.039 0.000 1.218 65 N HN 0.924 nan 8.380 nan 0.000 0.487 66 D N 1.699 122.052 120.400 -0.079 0.000 2.363 66 D HA 0.201 4.841 4.640 -0.000 0.000 0.214 66 D C 1.179 177.474 176.300 -0.008 0.000 1.093 66 D CA 0.142 54.095 54.000 -0.078 0.000 0.837 66 D CB -0.068 40.719 40.800 -0.022 0.000 0.948 66 D HN 0.715 nan 8.370 nan 0.000 0.507 67 G N 1.856 110.651 108.800 -0.009 0.000 2.212 67 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.266 67 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.266 67 G C 0.897 175.806 174.900 0.014 0.000 0.978 67 G CA 0.424 45.524 45.100 0.000 0.000 0.632 67 G HN 0.645 nan 8.290 nan 0.000 0.537 68 R N -0.530 119.990 120.500 0.033 0.000 2.690 68 R HA 0.472 4.812 4.340 -0.000 0.000 0.419 68 R C -0.623 175.702 176.300 0.042 0.000 1.090 68 R CA 0.154 56.277 56.100 0.039 0.000 1.064 68 R CB 0.201 30.534 30.300 0.055 0.000 1.391 68 R HN 0.151 nan 8.270 nan 0.000 0.586 69 T N 3.549 118.121 114.554 0.030 0.000 2.963 69 T HA 0.336 4.686 4.350 -0.000 0.000 0.328 69 T C -2.676 172.020 174.700 -0.006 0.000 1.048 69 T CA -1.346 60.769 62.100 0.025 0.000 1.033 69 T CB 1.940 70.835 68.868 0.044 0.000 1.010 69 T HN 0.145 nan 8.240 nan 0.000 0.469 70 P HA 0.276 nan 4.420 nan 0.000 0.268 70 P C 0.949 178.215 177.300 -0.055 0.000 1.204 70 P CA 0.433 63.514 63.100 -0.031 0.000 0.768 70 P CB 0.698 32.384 31.700 -0.024 0.000 0.842 71 G N 1.584 110.337 108.800 -0.078 0.000 2.159 71 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.256 71 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.256 71 G C 0.422 175.221 174.900 -0.169 0.000 0.977 71 G CA 0.236 45.262 45.100 -0.124 0.000 0.652 71 G HN 0.809 nan 8.290 nan 0.000 0.531 72 S N 0.013 115.638 115.700 -0.125 0.000 2.596 72 S HA 0.233 4.702 4.470 -0.000 0.000 0.298 72 S C 1.871 176.360 174.600 -0.185 0.000 1.255 72 S CA 0.570 58.689 58.200 -0.136 0.000 1.083 72 S CB 0.250 63.408 63.200 -0.071 0.000 0.837 72 S HN 0.491 nan 8.310 nan 0.000 0.499 73 R N 3.882 124.211 120.500 -0.284 0.000 2.240 73 R HA 0.066 4.406 4.340 -0.000 0.000 0.203 73 R C 1.081 177.276 176.300 -0.174 0.000 1.011 73 R CA 0.578 56.495 56.100 -0.306 0.000 1.007 73 R CB -0.441 29.533 30.300 -0.544 0.000 0.911 73 R HN 0.934 nan 8.270 nan 0.000 0.468 74 N N 1.205 119.838 118.700 -0.111 0.000 2.710 74 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 74 N C 0.564 176.097 175.510 0.038 0.000 1.059 74 N CA -0.299 52.742 53.050 -0.015 0.000 0.720 74 N CB -0.548 37.924 38.487 -0.024 0.000 0.983 74 N HN 0.288 nan 8.380 nan 0.000 0.544 75 L N -1.072 120.181 121.223 0.050 0.000 2.263 75 L HA -0.208 4.132 4.340 -0.000 0.000 0.216 75 L C 1.984 179.026 176.870 0.287 0.000 1.111 75 L CA 1.171 56.109 54.840 0.164 0.000 0.773 75 L CB -0.299 41.863 42.059 0.172 0.000 0.906 75 L HN 0.523 nan 8.230 nan 0.000 0.439 76 c N 0.418 119.212 118.600 0.323 0.000 2.578 76 c HA 0.100 4.670 4.570 -0.000 0.000 0.285 76 c C 0.995 175.154 174.090 0.115 0.000 1.297 76 c CA -0.789 55.674 56.329 0.223 0.000 1.690 76 c CB -1.918 40.723 42.510 0.219 0.000 1.773 76 c HN 0.557 nan 8.230 nan 0.000 0.594 77 N N 1.155 119.910 118.700 0.093 0.000 2.689 77 N HA -0.229 4.511 4.740 -0.000 0.000 0.263 77 N C -0.687 174.842 175.510 0.032 0.000 0.987 77 N CA 1.007 54.086 53.050 0.048 0.000 0.782 77 N CB -0.721 37.791 38.487 0.041 0.000 0.903 77 N HN 0.581 nan 8.380 nan 0.000 0.547 78 I N -0.530 120.057 120.570 0.029 0.000 2.841 78 I HA 0.379 4.549 4.170 -0.000 0.000 0.298 78 I C -2.459 173.646 176.117 -0.019 0.000 1.304 78 I CA -1.982 59.322 61.300 0.006 0.000 1.019 78 I CB 2.581 40.587 38.000 0.011 0.000 1.282 78 I HN -0.166 nan 8.210 nan 0.000 0.432 79 P HA 0.166 nan 4.420 nan 0.000 0.280 79 P C 0.573 177.792 177.300 -0.134 0.000 1.244 79 P CA -0.060 62.995 63.100 -0.076 0.000 0.784 79 P CB 1.039 32.705 31.700 -0.056 0.000 0.913 80 c N 2.011 120.455 118.600 -0.259 0.000 2.403 80 c HA -0.142 4.428 4.570 -0.000 0.000 0.282 80 c C 2.915 176.774 174.090 -0.386 0.000 1.297 80 c CA 1.836 57.858 56.329 -0.511 0.000 1.785 80 c CB -1.941 39.822 42.510 -1.245 0.000 1.963 80 c HN 0.700 nan 8.230 nan 0.000 0.507 81 S N 1.829 117.398 115.700 -0.218 0.000 2.419 81 S HA -0.094 4.376 4.470 -0.000 0.000 0.233 81 S C 1.914 176.499 174.600 -0.025 0.000 1.016 81 S CA 1.263 59.425 58.200 -0.065 0.000 0.974 81 S CB -0.500 62.685 63.200 -0.025 0.000 0.786 81 S HN 0.670 nan 8.310 nan 0.000 0.492 82 A N 1.535 124.329 122.820 -0.044 0.000 2.067 82 A HA 0.266 4.585 4.320 -0.000 0.000 0.219 82 A C 2.003 179.584 177.584 -0.005 0.000 1.158 82 A CA 0.814 52.840 52.037 -0.019 0.000 0.661 82 A CB -0.639 18.347 19.000 -0.023 0.000 0.801 82 A HN 0.581 nan 8.150 nan 0.000 0.452 83 L N -1.017 120.204 121.223 -0.003 0.000 2.611 83 L HA 0.117 4.457 4.340 -0.000 0.000 0.229 83 L C 1.002 177.928 176.870 0.093 0.000 1.137 83 L CA -0.123 54.741 54.840 0.040 0.000 0.901 83 L CB 0.053 42.151 42.059 0.066 0.000 1.098 83 L HN 0.221 nan 8.230 nan 0.000 0.456 84 L N -1.185 120.094 121.223 0.093 0.000 2.693 84 L HA 0.187 4.527 4.340 -0.000 0.000 0.235 84 L C 1.322 178.243 176.870 0.086 0.000 1.127 84 L CA 0.439 55.351 54.840 0.120 0.000 0.914 84 L CB 0.138 42.285 42.059 0.147 0.000 1.193 84 L HN 0.058 nan 8.230 nan 0.000 0.502 85 S N -0.756 114.981 115.700 0.061 0.000 2.573 85 S HA 0.003 4.473 4.470 -0.000 0.000 0.277 85 S C 1.636 176.285 174.600 0.081 0.000 1.346 85 S CA 0.389 58.621 58.200 0.054 0.000 1.034 85 S CB 0.721 63.939 63.200 0.031 0.000 0.879 85 S HN 0.444 nan 8.310 nan 0.000 0.528 86 S N 1.787 117.535 115.700 0.079 0.000 2.515 86 S HA -0.006 4.463 4.470 -0.000 0.000 0.231 86 S C 0.413 175.118 174.600 0.175 0.000 0.987 86 S CA 0.283 58.550 58.200 0.112 0.000 0.936 86 S CB -0.269 62.949 63.200 0.029 0.000 0.766 86 S HN 0.801 nan 8.310 nan 0.000 0.528 87 D N 1.879 122.340 120.400 0.101 0.000 2.317 87 D HA 0.206 4.845 4.640 -0.000 0.000 0.234 87 D C 1.169 177.450 176.300 -0.031 0.000 1.112 87 D CA -0.590 53.452 54.000 0.070 0.000 0.840 87 D CB 1.095 41.922 40.800 0.044 0.000 1.078 87 D HN 0.392 nan 8.370 nan 0.000 0.486 88 I N 1.129 121.606 120.570 -0.154 0.000 3.334 88 I HA -0.097 4.073 4.170 -0.000 0.000 0.282 88 I C 1.305 177.167 176.117 -0.425 0.000 1.313 88 I CA 0.074 61.177 61.300 -0.327 0.000 1.396 88 I CB -0.283 37.419 38.000 -0.497 0.000 1.054 88 I HN 0.118 nan 8.210 nan 0.000 0.495 89 T N 2.165 116.477 114.554 -0.403 0.000 2.597 89 T HA -0.281 4.069 4.350 -0.000 0.000 0.267 89 T C 2.149 176.757 174.700 -0.152 0.000 1.053 89 T CA 2.443 64.396 62.100 -0.246 0.000 1.165 89 T CB -0.398 68.454 68.868 -0.025 0.000 0.863 89 T HN 0.666 nan 8.240 nan 0.000 0.427 90 A N 1.010 123.768 122.820 -0.102 0.000 1.902 90 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 90 A C 2.639 180.168 177.584 -0.091 0.000 1.181 90 A CA 2.079 54.073 52.037 -0.072 0.000 0.623 90 A CB -0.912 18.064 19.000 -0.040 0.000 0.818 90 A HN 0.448 nan 8.150 nan 0.000 0.443 91 S N -0.611 115.025 115.700 -0.107 0.000 2.399 91 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 91 S C 1.854 176.351 174.600 -0.171 0.000 1.022 91 S CA 1.365 59.505 58.200 -0.100 0.000 0.983 91 S CB -0.323 62.822 63.200 -0.091 0.000 0.803 91 S HN 0.349 nan 8.310 nan 0.000 0.480 92 V N 2.579 122.341 119.914 -0.253 0.000 2.323 92 V HA -0.119 4.001 4.120 -0.000 0.000 0.244 92 V C 2.132 178.039 176.094 -0.310 0.000 1.041 92 V CA 1.363 63.454 62.300 -0.348 0.000 1.025 92 V CB -0.754 30.842 31.823 -0.378 0.000 0.656 92 V HN 0.392 nan 8.190 nan 0.000 0.451 93 N N -0.253 118.323 118.700 -0.207 0.000 2.061 93 N HA -0.219 4.521 4.740 -0.000 0.000 0.193 93 N C 1.903 177.320 175.510 -0.155 0.000 1.030 93 N CA 1.939 54.894 53.050 -0.159 0.000 0.856 93 N CB -0.934 37.502 38.487 -0.085 0.000 1.023 93 N HN 0.566 nan 8.380 nan 0.000 0.424 94 c N 0.827 119.350 118.600 -0.128 0.000 2.453 94 c HA 0.120 4.690 4.570 -0.000 0.000 0.277 94 c C 2.784 176.753 174.090 -0.203 0.000 1.262 94 c CA 1.054 57.308 56.329 -0.126 0.000 1.718 94 c CB -1.282 41.188 42.510 -0.067 0.000 2.031 94 c HN 0.480 nan 8.230 nan 0.000 0.480 95 A N 0.342 123.077 122.820 -0.142 0.000 1.917 95 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 95 A C 2.191 179.730 177.584 -0.075 0.000 1.182 95 A CA 2.099 54.153 52.037 0.027 0.000 0.633 95 A CB -0.680 18.284 19.000 -0.061 0.000 0.819 95 A HN 0.772 nan 8.150 nan 0.000 0.448 96 K N -0.587 119.611 120.400 -0.336 0.000 2.103 96 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 96 K C 2.210 178.769 176.600 -0.068 0.000 1.048 96 K CA 1.742 57.770 56.287 -0.431 0.000 0.930 96 K CB -0.124 31.941 32.500 -0.725 0.000 0.716 96 K HN 0.559 nan 8.250 nan 0.000 0.444 97 K N 1.168 121.499 120.400 -0.114 0.000 2.031 97 K HA -0.075 4.244 4.320 -0.000 0.000 0.205 97 K C 1.993 178.475 176.600 -0.197 0.000 1.049 97 K CA 1.002 57.246 56.287 -0.071 0.000 0.939 97 K CB -0.004 32.461 32.500 -0.058 0.000 0.717 97 K HN 0.019 nan 8.250 nan 0.000 0.438 98 I N 0.644 120.913 120.570 -0.501 0.000 2.163 98 I HA -0.261 3.908 4.170 -0.000 0.000 0.243 98 I C 2.243 178.180 176.117 -0.300 0.000 1.085 98 I CA 0.980 61.804 61.300 -0.793 0.000 1.347 98 I CB -0.198 37.144 38.000 -1.097 0.000 1.044 98 I HN 0.062 nan 8.210 nan 0.000 0.408 99 V N -0.244 119.669 119.914 -0.001 0.000 3.141 99 V HA -0.146 3.974 4.120 -0.000 0.000 0.265 99 V C 1.950 178.137 176.094 0.155 0.000 1.126 99 V CA 1.802 64.192 62.300 0.151 0.000 1.141 99 V CB -0.062 32.001 31.823 0.400 0.000 0.743 99 V HN 0.360 nan 8.190 nan 0.000 0.492 100 S N -0.757 115.025 115.700 0.137 0.000 2.556 100 S HA 0.018 4.487 4.470 -0.000 0.000 0.216 100 S C 1.357 176.018 174.600 0.102 0.000 0.970 100 S CA 0.400 58.684 58.200 0.141 0.000 0.912 100 S CB 0.044 63.343 63.200 0.165 0.000 0.790 100 S HN 0.665 nan 8.310 nan 0.000 0.504 101 D N 1.546 121.994 120.400 0.079 0.000 2.350 101 D HA 0.042 4.682 4.640 -0.000 0.000 0.216 101 D C 1.449 177.796 176.300 0.079 0.000 0.968 101 D CA 1.141 55.212 54.000 0.119 0.000 0.894 101 D CB -0.205 40.705 40.800 0.184 0.000 0.909 101 D HN 0.480 nan 8.370 nan 0.000 0.520 102 G N -0.308 108.527 108.800 0.058 0.000 2.192 102 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.193 102 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.193 102 G C 0.696 175.615 174.900 0.031 0.000 0.999 102 G CA 0.037 45.166 45.100 0.048 0.000 0.659 102 G HN 0.312 nan 8.290 nan 0.000 0.503 103 N N 0.870 119.577 118.700 0.011 0.000 2.238 103 N HA 0.377 5.117 4.740 -0.000 0.000 0.235 103 N C 1.486 177.004 175.510 0.012 0.000 1.209 103 N CA 1.083 54.134 53.050 0.001 0.000 0.879 103 N CB 1.141 39.599 38.487 -0.049 0.000 1.136 103 N HN 1.236 nan 8.380 nan 0.000 0.517 104 G N 2.078 110.903 108.800 0.042 0.000 2.594 104 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.297 104 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.297 104 G C 0.721 175.513 174.900 -0.181 0.000 1.273 104 G CA 0.386 45.518 45.100 0.052 0.000 0.974 104 G HN 0.271 nan 8.290 nan 0.000 0.552 105 M N 1.570 120.846 119.600 -0.541 0.000 2.628 105 M HA 0.080 4.560 4.480 -0.000 0.000 0.232 105 M C 1.754 177.962 176.300 -0.153 0.000 1.128 105 M CA 0.201 55.093 55.300 -0.680 0.000 1.040 105 M CB -0.234 31.118 32.600 -2.080 0.000 1.608 105 M HN 0.440 nan 8.290 nan 0.000 0.507 106 N N 1.002 119.708 118.700 0.011 0.000 2.550 106 N HA -0.026 4.714 4.740 -0.000 0.000 0.186 106 N C 1.544 177.070 175.510 0.026 0.000 1.110 106 N CA 0.686 53.844 53.050 0.181 0.000 0.912 106 N CB 0.111 38.694 38.487 0.159 0.000 0.968 106 N HN 0.356 nan 8.380 nan 0.000 0.448 107 A N -0.031 122.701 122.820 -0.148 0.000 2.067 107 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 107 A C 0.604 177.932 177.584 -0.426 0.000 1.158 107 A CA 0.432 52.230 52.037 -0.399 0.000 0.661 107 A CB -0.119 18.421 19.000 -0.766 0.000 0.801 107 A HN 0.270 nan 8.150 nan 0.000 0.452 108 W N -0.010 121.270 121.300 -0.033 0.000 2.288 108 W HA 0.359 5.019 4.660 0.000 0.000 0.325 108 W C 1.045 177.626 176.519 0.104 0.000 1.019 108 W CA -0.938 56.421 57.345 0.024 0.000 1.403 108 W CB 1.005 30.458 29.460 -0.013 0.000 1.226 108 W HN 0.042 nan 8.180 nan 0.000 0.391 109 V N 4.763 124.803 119.914 0.209 0.000 2.332 109 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 109 V C 2.048 178.222 176.094 0.132 0.000 1.055 109 V CA 3.048 65.431 62.300 0.139 0.000 1.038 109 V CB -0.321 31.545 31.823 0.072 0.000 0.651 109 V HN 0.561 nan 8.190 nan 0.000 0.450 110 A N -1.384 121.538 122.820 0.170 0.000 1.972 110 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 110 A C 1.911 179.536 177.584 0.070 0.000 1.169 110 A CA 1.854 53.955 52.037 0.107 0.000 0.635 110 A CB -0.953 18.148 19.000 0.169 0.000 0.810 110 A HN 0.885 nan 8.150 nan 0.000 0.446 111 W N 1.126 122.432 121.300 0.010 0.000 2.407 111 W HA -0.174 4.486 4.660 -0.000 0.000 0.305 111 W C 2.348 178.828 176.519 -0.065 0.000 1.196 111 W CA 1.972 59.282 57.345 -0.058 0.000 1.311 111 W CB -0.183 29.232 29.460 -0.075 0.000 1.135 111 W HN 0.323 nan 8.180 nan 0.000 0.514 112 R N 0.895 121.456 120.500 0.101 0.000 2.091 112 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 112 R C 1.587 177.729 176.300 -0.263 0.000 1.136 112 R CA 2.650 58.685 56.100 -0.108 0.000 0.959 112 R CB -1.405 28.966 30.300 0.118 0.000 0.856 112 R HN 0.401 nan 8.270 nan 0.000 0.437 113 N N -1.034 117.553 118.700 -0.189 0.000 2.333 113 N HA 0.013 4.753 4.740 -0.000 0.000 0.178 113 N C 1.100 176.406 175.510 -0.339 0.000 1.018 113 N CA 0.569 53.488 53.050 -0.218 0.000 0.882 113 N CB 0.195 38.596 38.487 -0.144 0.000 0.984 113 N HN 0.101 nan 8.380 nan 0.000 0.434 114 R N -0.639 119.575 120.500 -0.477 0.000 2.419 114 R HA 0.293 4.632 4.340 -0.000 0.000 0.235 114 R C 0.845 176.793 176.300 -0.586 0.000 0.899 114 R CA 0.246 55.920 56.100 -0.711 0.000 1.048 114 R CB 0.046 29.448 30.300 -1.498 0.000 1.182 114 R HN 0.283 nan 8.270 nan 0.000 0.544 115 c N 0.125 118.369 118.600 -0.593 0.000 2.553 115 c HA 0.262 4.832 4.570 -0.000 0.000 0.447 115 c C 1.177 174.847 174.090 -0.699 0.000 1.351 115 c CA -0.584 55.424 56.329 -0.536 0.000 2.354 115 c CB 0.404 42.611 42.510 -0.505 0.000 2.905 115 c HN 0.231 nan 8.230 nan 0.000 0.554 116 K N 1.244 120.882 120.400 -1.270 0.000 2.550 116 K HA 0.257 4.576 4.320 -0.000 0.000 0.280 116 K C 1.313 177.660 176.600 -0.421 0.000 0.987 116 K CA 1.370 57.029 56.287 -1.046 0.000 1.048 116 K CB -0.097 31.736 32.500 -1.112 0.000 0.879 116 K HN 0.652 nan 8.250 nan 0.000 0.491 117 G N 2.634 111.310 108.800 -0.207 0.000 2.328 117 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.256 117 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.256 117 G C 0.414 175.271 174.900 -0.071 0.000 1.014 117 G CA 0.782 45.819 45.100 -0.104 0.000 0.620 117 G HN 0.677 nan 8.290 nan 0.000 0.530 118 T N 0.616 115.113 114.554 -0.094 0.000 2.868 118 T HA 0.403 4.753 4.350 -0.000 0.000 0.292 118 T C 0.344 175.074 174.700 0.049 0.000 1.028 118 T CA 0.605 62.693 62.100 -0.020 0.000 1.059 118 T CB 1.195 70.058 68.868 -0.008 0.000 0.991 118 T HN 0.297 nan 8.240 nan 0.000 0.531 119 D N 1.814 122.258 120.400 0.074 0.000 2.600 119 D HA 0.091 4.731 4.640 -0.000 0.000 0.226 119 D C 1.575 177.986 176.300 0.184 0.000 1.119 119 D CA -0.302 53.755 54.000 0.095 0.000 1.051 119 D CB -0.435 40.399 40.800 0.057 0.000 1.106 119 D HN 0.319 nan 8.370 nan 0.000 0.491 120 V N 0.862 120.917 119.914 0.235 0.000 2.469 120 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 120 V C 1.991 178.326 176.094 0.402 0.000 1.064 120 V CA 1.335 63.869 62.300 0.390 0.000 1.066 120 V CB -0.896 31.093 31.823 0.276 0.000 0.667 120 V HN 0.310 nan 8.190 nan 0.000 0.461 121 Q N 0.708 120.652 119.800 0.240 0.000 2.561 121 Q HA 0.151 4.491 4.340 -0.000 0.000 0.217 121 Q C 1.952 178.048 176.000 0.160 0.000 0.980 121 Q CA 1.108 57.027 55.803 0.193 0.000 0.927 121 Q CB -0.677 28.139 28.738 0.130 0.000 0.980 121 Q HN 0.838 nan 8.270 nan 0.000 0.525 122 A N -1.545 121.364 122.820 0.148 0.000 2.072 122 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 122 A C 1.085 178.643 177.584 -0.043 0.000 1.156 122 A CA 0.216 52.252 52.037 -0.002 0.000 0.701 122 A CB -0.563 18.370 19.000 -0.112 0.000 0.816 122 A HN 0.568 nan 8.150 nan 0.000 0.458 123 W N 0.349 121.703 121.300 0.090 0.000 2.961 123 W HA 0.122 4.782 4.660 -0.000 0.000 0.240 123 W C 1.499 178.065 176.519 0.080 0.000 1.305 123 W CA 0.766 58.173 57.345 0.104 0.000 1.465 123 W CB -0.179 29.367 29.460 0.142 0.000 1.135 123 W HN 0.510 nan 8.180 nan 0.000 0.688 124 I N -2.718 117.989 120.570 0.229 0.000 4.154 124 I HA 0.354 4.524 4.170 -0.000 0.000 0.334 124 I C 0.998 177.168 176.117 0.088 0.000 1.371 124 I CA -0.555 60.836 61.300 0.152 0.000 1.110 124 I CB -0.185 37.902 38.000 0.145 0.000 1.085 124 I HN -0.347 nan 8.210 nan 0.000 0.398 125 R N 2.040 122.577 120.500 0.062 0.000 2.543 125 R HA 0.368 4.708 4.340 -0.000 0.000 0.277 125 R C 1.158 177.469 176.300 0.018 0.000 1.074 125 R CA 1.283 57.400 56.100 0.028 0.000 1.076 125 R CB 0.571 30.873 30.300 0.003 0.000 0.993 125 R HN 0.526 nan 8.270 nan 0.000 0.459 126 G N 2.299 111.109 108.800 0.015 0.000 2.143 126 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 126 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 126 G C -0.306 174.604 174.900 0.018 0.000 0.991 126 G CA 0.112 45.219 45.100 0.011 0.000 0.689 126 G HN 0.619 nan 8.290 nan 0.000 0.522 127 c N 0.210 118.826 118.600 0.027 0.000 2.351 127 c HA 0.684 5.254 4.570 -0.000 0.000 0.326 127 c C 0.914 175.019 174.090 0.026 0.000 1.272 127 c CA -1.058 55.288 56.329 0.029 0.000 1.650 127 c CB 1.285 43.820 42.510 0.042 0.000 2.257 127 c HN 0.566 nan 8.230 nan 0.000 0.505 128 R N 3.402 123.915 120.500 0.020 0.000 2.242 128 R HA 0.499 4.839 4.340 -0.000 0.000 0.334 128 R C -0.664 175.648 176.300 0.020 0.000 1.071 128 R CA -0.122 55.989 56.100 0.017 0.000 0.922 128 R CB 0.107 30.414 30.300 0.012 0.000 1.023 128 R HN 0.736 nan 8.270 nan 0.000 0.458 129 L N 0.000 121.236 121.223 0.022 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.853 54.840 0.023 0.000 0.813 129 L CB 0.000 42.077 42.059 0.030 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502