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 2dqj_1_Y 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 0.000 176.612 176.600 0.019 0.000 0.988 1 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 1 K CB 0.000 32.408 32.500 -0.154 0.000 1.064 2 V N 4.903 124.811 119.914 -0.010 0.000 2.334 2 V HA 0.426 4.546 4.120 0.000 0.000 0.281 2 V C -0.326 175.795 176.094 0.046 0.000 1.016 2 V CA -0.616 61.741 62.300 0.094 0.000 0.832 2 V CB 0.355 32.231 31.823 0.089 0.000 0.999 2 V HN 0.562 nan 8.190 nan 0.000 0.439 3 F N 2.544 122.508 119.950 0.024 0.000 2.450 3 F HA 0.548 5.076 4.527 0.000 0.000 0.339 3 F C 1.338 177.031 175.800 -0.179 0.000 1.146 3 F CA 0.618 58.561 58.000 -0.095 0.000 1.267 3 F CB 0.759 39.649 39.000 -0.182 0.000 1.178 3 F HN 0.542 nan 8.300 nan 0.000 0.585 4 G N 1.493 110.288 108.800 -0.008 0.000 2.476 4 G HA2 0.244 4.204 3.960 0.000 0.000 0.286 4 G HA3 0.244 4.204 3.960 0.000 0.000 0.286 4 G C 0.725 175.435 174.900 -0.316 0.000 1.177 4 G CA -0.616 44.432 45.100 -0.087 0.000 0.870 4 G HN 0.764 nan 8.290 nan 0.000 0.528 5 R N -0.052 120.252 120.500 -0.327 0.000 2.080 5 R HA -0.137 4.204 4.340 0.000 0.000 0.236 5 R C 2.325 178.516 176.300 -0.181 0.000 1.137 5 R CA 2.225 58.095 56.100 -0.384 0.000 0.943 5 R CB -0.676 29.663 30.300 0.066 0.000 0.846 5 R HN 0.531 nan 8.270 nan 0.000 0.431 6 c N 0.631 119.194 118.600 -0.062 0.000 2.435 6 c HA -0.028 4.542 4.570 0.000 0.000 0.279 6 c C 2.539 176.621 174.090 -0.014 0.000 1.321 6 c CA 0.777 57.096 56.329 -0.017 0.000 1.752 6 c CB -0.786 41.726 42.510 0.003 0.000 1.959 6 c HN 0.660 nan 8.230 nan 0.000 0.500 7 E N 0.567 120.764 120.200 -0.006 0.000 2.077 7 E HA -0.238 4.112 4.350 0.000 0.000 0.193 7 E C 2.029 178.703 176.600 0.124 0.000 0.989 7 E CA 1.116 57.565 56.400 0.081 0.000 0.800 7 E CB -0.162 29.606 29.700 0.114 0.000 0.746 7 E HN 0.506 nan 8.360 nan 0.000 0.452 8 L N 0.653 121.868 121.223 -0.015 0.000 2.109 8 L HA 0.017 4.357 4.340 0.000 0.000 0.207 8 L C 2.237 178.995 176.870 -0.188 0.000 1.086 8 L CA 1.894 56.558 54.840 -0.293 0.000 0.760 8 L CB -0.597 41.130 42.059 -0.554 0.000 0.910 8 L HN 0.179 nan 8.230 nan 0.000 0.437 9 A N -0.374 122.388 122.820 -0.097 0.000 1.883 9 A HA -0.148 4.172 4.320 0.000 0.000 0.217 9 A C 2.448 180.028 177.584 -0.008 0.000 1.186 9 A CA 1.892 53.917 52.037 -0.020 0.000 0.624 9 A CB -1.161 17.858 19.000 0.033 0.000 0.822 9 A HN 0.538 nan 8.150 nan 0.000 0.444 10 A N -0.323 122.500 122.820 0.004 0.000 1.930 10 A HA 0.198 4.518 4.320 0.000 0.000 0.217 10 A C 2.492 180.093 177.584 0.028 0.000 1.175 10 A CA 2.012 54.062 52.037 0.021 0.000 0.627 10 A CB -0.948 18.071 19.000 0.032 0.000 0.815 10 A HN 1.032 nan 8.150 nan 0.000 0.443 11 A N -0.469 122.368 122.820 0.029 0.000 1.898 11 A HA -0.096 4.224 4.320 0.000 0.000 0.216 11 A C 2.241 179.858 177.584 0.056 0.000 1.181 11 A CA 1.753 53.832 52.037 0.070 0.000 0.620 11 A CB -0.534 18.490 19.000 0.039 0.000 0.819 11 A HN 0.515 nan 8.150 nan 0.000 0.442 12 M N -0.920 118.632 119.600 -0.080 0.000 2.229 12 M HA -0.124 4.357 4.480 0.000 0.000 0.264 12 M C 2.202 178.468 176.300 -0.057 0.000 1.063 12 M CA 1.793 57.021 55.300 -0.120 0.000 1.114 12 M CB -0.239 32.259 32.600 -0.171 0.000 1.387 12 M HN 0.475 nan 8.290 nan 0.000 0.420 13 K N 0.601 120.991 120.400 -0.016 0.000 2.097 13 K HA -0.164 4.156 4.320 0.000 0.000 0.205 13 K C 2.107 178.698 176.600 -0.014 0.000 1.050 13 K CA 1.228 57.513 56.287 -0.004 0.000 0.938 13 K CB 0.005 32.514 32.500 0.015 0.000 0.718 13 K HN 0.139 nan 8.250 nan 0.000 0.442 14 R N -0.363 120.134 120.500 -0.005 0.000 2.115 14 R HA -0.096 4.245 4.340 0.000 0.000 0.230 14 R C 1.185 177.396 176.300 -0.148 0.000 1.111 14 R CA 1.295 57.360 56.100 -0.058 0.000 0.976 14 R CB -0.040 30.236 30.300 -0.039 0.000 0.870 14 R HN 0.367 nan 8.270 nan 0.000 0.445 15 H N -0.846 118.155 119.070 -0.116 0.000 2.592 15 H HA 0.119 4.675 4.556 0.000 0.000 0.291 15 H C 0.468 175.677 175.328 -0.198 0.000 1.052 15 H CA 0.613 56.566 56.048 -0.158 0.000 1.175 15 H CB 0.459 30.099 29.762 -0.202 0.000 1.378 15 H HN 0.551 nan 8.280 nan 0.000 0.576 16 G N 1.485 110.238 108.800 -0.079 0.000 2.273 16 G HA2 -0.268 3.693 3.960 0.000 0.000 0.280 16 G HA3 -0.268 3.693 3.960 0.000 0.000 0.280 16 G C 0.741 175.571 174.900 -0.116 0.000 1.047 16 G CA 0.181 45.238 45.100 -0.072 0.000 0.869 16 G HN 0.469 nan 8.290 nan 0.000 0.502 17 L N -0.331 120.784 121.223 -0.180 0.000 2.667 17 L HA 0.239 4.579 4.340 0.000 0.000 0.232 17 L C 0.778 177.659 176.870 0.017 0.000 1.138 17 L CA -0.268 54.393 54.840 -0.298 0.000 0.921 17 L CB 0.365 41.986 42.059 -0.730 0.000 1.180 17 L HN 0.184 nan 8.230 nan 0.000 0.487 18 D N 1.345 121.787 120.400 0.071 0.000 2.393 18 D HA 0.024 4.664 4.640 0.000 0.000 0.232 18 D C 0.256 176.655 176.300 0.166 0.000 1.192 18 D CA 0.057 54.139 54.000 0.136 0.000 0.882 18 D CB 0.427 41.280 40.800 0.088 0.000 1.038 18 D HN 0.080 nan 8.370 nan 0.000 0.499 19 N N 3.336 122.176 118.700 0.232 0.000 2.815 19 N HA -0.277 4.463 4.740 0.000 0.000 0.249 19 N C -1.368 174.273 175.510 0.218 0.000 1.114 19 N CA 0.240 53.409 53.050 0.198 0.000 0.717 19 N CB -2.140 36.415 38.487 0.113 0.000 1.074 19 N HN 0.443 nan 8.380 nan 0.000 0.555 20 Y N 1.885 122.302 120.300 0.195 0.000 2.393 20 Y HA 0.361 4.912 4.550 0.000 0.000 0.338 20 Y C 0.726 176.776 175.900 0.250 0.000 1.029 20 Y CA -0.217 57.978 58.100 0.158 0.000 1.239 20 Y CB 0.523 39.026 38.460 0.072 0.000 1.170 20 Y HN 0.166 nan 8.280 nan 0.000 0.515 21 R N 4.482 124.766 120.500 -0.360 0.000 3.322 21 R HA -0.213 4.128 4.340 0.000 0.000 0.253 21 R C 0.998 177.285 176.300 -0.022 0.000 0.987 21 R CA 0.954 56.930 56.100 -0.206 0.000 0.666 21 R CB -2.230 27.934 30.300 -0.225 0.000 1.072 21 R HN 1.413 nan 8.270 nan 0.000 0.447 22 G N -1.784 106.989 108.800 -0.045 0.000 2.179 22 G HA2 -0.375 3.585 3.960 0.000 0.000 0.260 22 G HA3 -0.375 3.585 3.960 0.000 0.000 0.260 22 G C -0.304 174.462 174.900 -0.224 0.000 0.977 22 G CA 0.503 45.515 45.100 -0.145 0.000 0.641 22 G HN 0.407 nan 8.290 nan 0.000 0.533 23 Y N 2.147 122.525 120.300 0.129 0.000 2.342 23 Y HA 0.547 5.098 4.550 0.001 0.000 0.338 23 Y C 1.096 177.118 175.900 0.203 0.000 0.965 23 Y CA -0.414 57.757 58.100 0.118 0.000 1.159 23 Y CB 1.409 39.895 38.460 0.044 0.000 1.157 23 Y HN 0.364 nan 8.280 nan 0.000 0.486 24 S N 2.440 118.297 115.700 0.261 0.000 2.584 24 S HA 0.014 4.484 4.470 0.000 0.000 0.270 24 S C 1.187 175.968 174.600 0.303 0.000 1.346 24 S CA -0.749 57.594 58.200 0.238 0.000 1.018 24 S CB 0.840 64.140 63.200 0.167 0.000 0.899 24 S HN 0.767 nan 8.310 nan 0.000 0.542 25 L N 2.839 124.235 121.223 0.288 0.000 2.051 25 L HA 0.009 4.350 4.340 0.000 0.000 0.214 25 L C 2.442 179.479 176.870 0.279 0.000 1.076 25 L CA 2.528 57.557 54.840 0.316 0.000 0.758 25 L CB -1.533 40.644 42.059 0.197 0.000 0.890 25 L HN 1.002 nan 8.230 nan 0.000 0.433 26 G N -0.869 108.070 108.800 0.232 0.000 2.475 26 G HA2 -0.336 3.624 3.960 0.000 0.000 0.220 26 G HA3 -0.336 3.624 3.960 0.000 0.000 0.220 26 G C 1.494 176.503 174.900 0.182 0.000 1.125 26 G CA 0.906 46.159 45.100 0.255 0.000 0.755 26 G HN 0.503 nan 8.290 nan 0.000 0.565 27 N N 0.250 119.014 118.700 0.107 0.000 2.120 27 N HA -0.122 4.618 4.740 0.000 0.000 0.188 27 N C 1.975 177.311 175.510 -0.291 0.000 1.024 27 N CA 1.338 54.367 53.050 -0.036 0.000 0.852 27 N CB -0.311 38.042 38.487 -0.223 0.000 1.003 27 N HN 0.624 nan 8.380 nan 0.000 0.424 28 W N 1.014 122.245 121.300 -0.115 0.000 2.418 28 W HA -0.001 4.659 4.660 0.000 0.000 0.292 28 W C 2.340 178.737 176.519 -0.203 0.000 1.213 28 W CA -0.026 57.162 57.345 -0.262 0.000 1.283 28 W CB -0.702 28.603 29.460 -0.257 0.000 1.119 28 W HN -0.193 nan 8.180 nan 0.000 0.542 29 V N -0.386 119.589 119.914 0.102 0.000 2.358 29 V HA -0.324 3.796 4.120 0.000 0.000 0.246 29 V C 2.187 178.205 176.094 -0.127 0.000 1.047 29 V CA 1.732 64.083 62.300 0.085 0.000 1.035 29 V CB -1.189 30.750 31.823 0.194 0.000 0.658 29 V HN 0.415 nan 8.190 nan 0.000 0.452 30 c N 0.413 118.788 118.600 -0.375 0.000 2.429 30 c HA -0.108 4.462 4.570 0.000 0.000 0.277 30 c C 3.108 176.983 174.090 -0.357 0.000 1.262 30 c CA 0.901 56.725 56.329 -0.842 0.000 1.733 30 c CB -1.206 40.930 42.510 -0.623 0.000 2.010 30 c HN 0.586 nan 8.230 nan 0.000 0.483 31 A N 0.430 123.157 122.820 -0.156 0.000 1.883 31 A HA 0.037 4.357 4.320 0.000 0.000 0.217 31 A C 2.488 179.958 177.584 -0.189 0.000 1.186 31 A CA 2.437 54.401 52.037 -0.121 0.000 0.624 31 A CB -1.248 17.510 19.000 -0.402 0.000 0.822 31 A HN 0.864 nan 8.150 nan 0.000 0.444 32 A N -0.140 122.562 122.820 -0.197 0.000 1.902 32 A HA -0.173 4.147 4.320 0.000 0.000 0.217 32 A C 2.065 179.429 177.584 -0.366 0.000 1.181 32 A CA 2.470 54.421 52.037 -0.144 0.000 0.623 32 A CB -0.438 18.592 19.000 0.051 0.000 0.818 32 A HN 0.493 nan 8.150 nan 0.000 0.443 33 K N -0.487 119.486 120.400 -0.710 0.000 2.009 33 K HA -0.118 4.203 4.320 0.000 0.000 0.210 33 K C 1.257 177.255 176.600 -1.004 0.000 1.049 33 K CA 1.997 57.449 56.287 -1.390 0.000 0.929 33 K CB -0.660 30.843 32.500 -1.661 0.000 0.714 33 K HN 0.389 nan 8.250 nan 0.000 0.440 34 F N 0.850 120.559 119.950 -0.403 0.000 2.664 34 F HA 0.153 4.680 4.527 0.000 0.000 0.296 34 F C 2.046 177.767 175.800 -0.133 0.000 1.125 34 F CA 0.425 58.289 58.000 -0.227 0.000 1.444 34 F CB 0.122 39.013 39.000 -0.182 0.000 1.114 34 F HN 0.064 nan 8.300 nan 0.000 0.576 35 E N -0.304 119.892 120.200 -0.008 0.000 2.102 35 E HA -0.036 4.314 4.350 0.000 0.000 0.190 35 E C 1.879 178.479 176.600 0.000 0.000 0.971 35 E CA 1.545 57.972 56.400 0.045 0.000 0.821 35 E CB -0.207 29.538 29.700 0.075 0.000 0.777 35 E HN 0.375 nan 8.360 nan 0.000 0.460 36 S N -0.700 114.956 115.700 -0.072 0.000 2.817 36 S HA 0.104 4.574 4.470 0.000 0.000 0.262 36 S C 0.379 174.915 174.600 -0.106 0.000 1.051 36 S CA 0.163 58.333 58.200 -0.049 0.000 1.185 36 S CB 0.173 63.378 63.200 0.008 0.000 1.152 36 S HN 0.087 nan 8.310 nan 0.000 0.653 37 N N 1.159 119.691 118.700 -0.280 0.000 2.735 37 N HA -0.223 4.517 4.740 0.000 0.000 0.248 37 N C -0.374 175.009 175.510 -0.213 0.000 1.083 37 N CA 0.884 53.693 53.050 -0.401 0.000 0.703 37 N CB -2.398 35.970 38.487 -0.197 0.000 1.005 37 N HN 0.565 nan 8.380 nan 0.000 0.550 38 F N -4.038 115.885 119.950 -0.045 0.000 2.914 38 F HA -0.285 4.242 4.527 0.000 0.000 0.304 38 F C 0.819 176.681 175.800 0.104 0.000 0.712 38 F CA 0.850 58.864 58.000 0.023 0.000 1.211 38 F CB -2.147 36.894 39.000 0.069 0.000 1.515 38 F HN 0.483 nan 8.300 nan 0.000 0.350 39 N N 0.971 119.793 118.700 0.202 0.000 2.439 39 N HA 0.299 5.040 4.740 0.000 0.000 0.249 39 N C 1.139 176.737 175.510 0.148 0.000 1.003 39 N CA 0.605 53.752 53.050 0.161 0.000 0.942 39 N CB 1.119 39.661 38.487 0.091 0.000 1.115 39 N HN 0.210 nan 8.380 nan 0.000 0.505 40 T N 0.592 115.254 114.554 0.181 0.000 2.962 40 T HA -0.092 4.258 4.350 0.000 0.000 0.270 40 T C 0.832 175.601 174.700 0.116 0.000 1.088 40 T CA 1.017 63.210 62.100 0.156 0.000 1.127 40 T CB -0.006 68.977 68.868 0.191 0.000 0.883 40 T HN 0.432 nan 8.240 nan 0.000 0.493 41 Q N 0.831 120.689 119.800 0.098 0.000 2.319 41 Q HA 0.490 4.830 4.340 0.000 0.000 0.202 41 Q C 0.858 176.902 176.000 0.073 0.000 0.896 41 Q CA 0.087 55.942 55.803 0.085 0.000 0.942 41 Q CB 0.044 28.822 28.738 0.066 0.000 1.083 41 Q HN 0.726 nan 8.270 nan 0.000 0.510 42 A N 2.043 124.903 122.820 0.066 0.000 2.520 42 A HA 0.326 4.647 4.320 0.000 0.000 0.245 42 A C 0.462 178.052 177.584 0.011 0.000 1.072 42 A CA 0.427 52.486 52.037 0.037 0.000 0.761 42 A CB 0.003 19.024 19.000 0.035 0.000 1.004 42 A HN 0.257 nan 8.150 nan 0.000 0.499 43 T N -0.198 114.331 114.554 -0.041 0.000 2.916 43 T HA 0.629 4.979 4.350 0.000 0.000 0.305 43 T C -0.949 173.674 174.700 -0.129 0.000 1.119 43 T CA -0.882 61.126 62.100 -0.153 0.000 1.008 43 T CB 1.608 70.350 68.868 -0.209 0.000 1.129 43 T HN 0.690 nan 8.240 nan 0.000 0.480 44 N N 0.605 119.203 118.700 -0.170 0.000 2.549 44 N HA 0.295 5.035 4.740 0.000 0.000 0.290 44 N C -0.933 174.514 175.510 -0.106 0.000 1.122 44 N CA -0.607 52.385 53.050 -0.096 0.000 0.885 44 N CB 1.929 40.391 38.487 -0.041 0.000 1.455 44 N HN 0.780 nan 8.380 nan 0.000 0.521 45 R N 3.017 123.469 120.500 -0.080 0.000 2.389 45 R HA 0.294 4.635 4.340 0.000 0.000 0.295 45 R C -0.620 175.668 176.300 -0.019 0.000 1.075 45 R CA -0.227 55.840 56.100 -0.054 0.000 1.005 45 R CB 0.270 30.548 30.300 -0.036 0.000 0.987 45 R HN 0.586 nan 8.270 nan 0.000 0.452 46 N N 1.265 119.965 118.700 -0.001 0.000 2.477 46 N HA 0.054 4.794 4.740 0.000 0.000 0.284 46 N C 0.912 176.432 175.510 0.016 0.000 1.182 46 N CA -0.026 53.034 53.050 0.017 0.000 0.949 46 N CB 1.630 40.140 38.487 0.038 0.000 1.204 46 N HN 0.690 nan 8.380 nan 0.000 0.526 47 T N -2.263 112.302 114.554 0.019 0.000 2.788 47 T HA -0.199 4.151 4.350 0.000 0.000 0.268 47 T C 0.929 175.637 174.700 0.014 0.000 1.044 47 T CA 1.350 63.459 62.100 0.015 0.000 1.139 47 T CB -0.360 68.517 68.868 0.016 0.000 0.867 47 T HN 0.617 nan 8.240 nan 0.000 0.454 48 D N 1.397 121.809 120.400 0.020 0.000 2.371 48 D HA 0.187 4.827 4.640 0.000 0.000 0.234 48 D C 1.652 177.955 176.300 0.004 0.000 1.049 48 D CA 0.686 54.693 54.000 0.012 0.000 0.907 48 D CB -0.956 39.856 40.800 0.021 0.000 0.891 48 D HN 0.699 nan 8.370 nan 0.000 0.531 49 G N -0.117 108.689 108.800 0.010 0.000 2.225 49 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 49 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 49 G C 0.466 175.379 174.900 0.022 0.000 0.988 49 G CA 0.501 45.607 45.100 0.010 0.000 0.625 49 G HN 0.869 nan 8.290 nan 0.000 0.527 50 S N -0.397 115.322 115.700 0.031 0.000 2.645 50 S HA 0.757 5.227 4.470 0.000 0.000 0.266 50 S C -0.020 174.616 174.600 0.061 0.000 1.258 50 S CA 0.730 58.968 58.200 0.063 0.000 0.990 50 S CB 2.085 65.331 63.200 0.077 0.000 0.967 50 S HN 0.721 nan 8.310 nan 0.000 0.556 51 T N 1.323 115.936 114.554 0.098 0.000 2.893 51 T HA 0.470 4.820 4.350 0.000 0.000 0.293 51 T C -1.676 172.998 174.700 -0.043 0.000 1.027 51 T CA -0.678 61.385 62.100 -0.063 0.000 0.988 51 T CB 1.473 70.184 68.868 -0.261 0.000 1.043 51 T HN 0.624 nan 8.240 nan 0.000 0.461 52 D N 1.564 121.881 120.400 -0.138 0.000 2.232 52 D HA 0.438 5.079 4.640 0.000 0.000 0.242 52 D C -0.930 175.287 176.300 -0.137 0.000 1.093 52 D CA 0.040 54.046 54.000 0.011 0.000 0.845 52 D CB 0.809 41.639 40.800 0.051 0.000 1.124 52 D HN 0.375 nan 8.370 nan 0.000 0.467 53 Y N 0.548 120.912 120.300 0.106 0.000 2.429 53 Y HA 0.542 5.092 4.550 0.000 0.000 0.342 53 Y C 1.190 177.143 175.900 0.087 0.000 1.004 53 Y CA -0.470 57.683 58.100 0.088 0.000 1.075 53 Y CB 2.029 40.539 38.460 0.082 0.000 1.214 53 Y HN 0.612 nan 8.280 nan 0.000 0.455 54 G N 1.734 110.668 108.800 0.223 0.000 2.741 54 G HA2 -0.299 3.662 3.960 0.000 0.000 0.222 54 G HA3 -0.299 3.662 3.960 0.000 0.000 0.222 54 G C 0.596 175.561 174.900 0.108 0.000 1.364 54 G CA -0.077 45.114 45.100 0.153 0.000 0.866 54 G HN 0.892 nan 8.290 nan 0.000 0.555 55 I N -0.369 120.249 120.570 0.079 0.000 2.423 55 I HA 0.019 4.189 4.170 0.000 0.000 0.254 55 I C 1.901 178.030 176.117 0.020 0.000 1.151 55 I CA 1.458 62.785 61.300 0.046 0.000 1.421 55 I CB -0.137 37.865 38.000 0.003 0.000 1.079 55 I HN 0.372 nan 8.210 nan 0.000 0.431 56 L N 0.530 121.784 121.223 0.052 0.000 2.910 56 L HA 0.193 4.534 4.340 0.000 0.000 0.252 56 L C -0.004 177.050 176.870 0.307 0.000 1.195 56 L CA -0.220 54.672 54.840 0.086 0.000 1.003 56 L CB 0.202 42.278 42.059 0.029 0.000 1.328 56 L HN 0.177 nan 8.230 nan 0.000 0.540 57 Q N 1.317 121.248 119.800 0.218 0.000 2.426 57 Q HA -0.188 4.152 4.340 0.000 0.000 0.359 57 Q C -0.184 175.973 176.000 0.262 0.000 1.381 57 Q CA 1.057 56.992 55.803 0.220 0.000 1.060 57 Q CB -1.548 27.303 28.738 0.189 0.000 1.253 57 Q HN 0.509 nan 8.270 nan 0.000 0.363 58 I N 1.160 121.895 120.570 0.274 0.000 2.416 58 I HA 0.030 4.200 4.170 0.000 0.000 0.288 58 I C 1.081 177.409 176.117 0.351 0.000 1.051 58 I CA -0.277 61.174 61.300 0.251 0.000 1.375 58 I CB 0.587 38.712 38.000 0.208 0.000 1.407 58 I HN 0.166 nan 8.210 nan 0.000 0.516 59 N N 3.309 122.249 118.700 0.401 0.000 2.520 59 N HA 0.004 4.745 4.740 0.000 0.000 0.273 59 N C 1.041 176.791 175.510 0.400 0.000 1.155 59 N CA 0.031 53.326 53.050 0.408 0.000 0.967 59 N CB 0.950 39.684 38.487 0.412 0.000 1.092 59 N HN 0.591 nan 8.380 nan 0.000 0.457 60 S N 2.714 118.611 115.700 0.329 0.000 2.561 60 S HA -0.043 4.428 4.470 0.000 0.000 0.225 60 S C 1.670 176.315 174.600 0.074 0.000 0.977 60 S CA 0.237 58.570 58.200 0.221 0.000 0.926 60 S CB -0.077 63.295 63.200 0.287 0.000 0.769 60 S HN 0.709 nan 8.310 nan 0.000 0.533 61 R N -0.479 120.047 120.500 0.043 0.000 2.127 61 R HA 0.127 4.468 4.340 0.000 0.000 0.217 61 R C 1.070 177.100 176.300 -0.449 0.000 1.074 61 R CA 1.073 57.045 56.100 -0.212 0.000 0.991 61 R CB -0.036 30.103 30.300 -0.268 0.000 0.895 61 R HN 0.563 nan 8.270 nan 0.000 0.450 62 W N -2.098 119.017 121.300 -0.309 0.000 2.866 62 W HA 0.282 4.942 4.660 0.000 0.000 0.258 62 W C 1.099 177.105 176.519 -0.854 0.000 1.183 62 W CA -0.596 56.328 57.345 -0.702 0.000 1.451 62 W CB -0.191 28.601 29.460 -1.114 0.000 0.959 62 W HN 0.010 nan 8.180 nan 0.000 0.622 63 W N -0.118 121.305 121.300 0.204 0.000 2.699 63 W HA 0.225 4.886 4.660 0.000 0.000 0.267 63 W C 0.869 177.421 176.519 0.055 0.000 1.182 63 W CA 0.348 57.760 57.345 0.111 0.000 1.453 63 W CB -0.526 28.986 29.460 0.087 0.000 1.054 63 W HN -0.330 nan 8.180 nan 0.000 0.595 64 c N -0.006 118.729 118.600 0.226 0.000 2.848 64 c HA 0.697 5.267 4.570 0.000 0.000 0.317 64 c C -0.456 173.639 174.090 0.009 0.000 1.260 64 c CA -1.267 55.115 56.329 0.088 0.000 1.656 64 c CB 0.948 43.476 42.510 0.030 0.000 2.174 64 c HN 0.224 nan 8.230 nan 0.000 0.479 65 N N 0.926 119.605 118.700 -0.035 0.000 2.444 65 N HA 0.417 5.157 4.740 0.000 0.000 0.262 65 N C 0.034 175.493 175.510 -0.085 0.000 0.974 65 N CA -0.139 52.882 53.050 -0.048 0.000 0.933 65 N CB 0.975 39.440 38.487 -0.037 0.000 1.137 65 N HN 0.844 nan 8.380 nan 0.000 0.498 66 D N 2.266 122.626 120.400 -0.066 0.000 2.431 66 D HA 0.180 4.820 4.640 0.000 0.000 0.213 66 D C 1.058 177.353 176.300 -0.008 0.000 1.130 66 D CA 0.096 54.057 54.000 -0.064 0.000 0.834 66 D CB -0.445 40.346 40.800 -0.014 0.000 0.985 66 D HN 0.686 nan 8.370 nan 0.000 0.504 67 G N 1.377 110.169 108.800 -0.014 0.000 2.180 67 G HA2 -0.383 3.577 3.960 0.000 0.000 0.263 67 G HA3 -0.383 3.577 3.960 0.000 0.000 0.263 67 G C 0.858 175.760 174.900 0.003 0.000 0.989 67 G CA 0.490 45.584 45.100 -0.009 0.000 0.692 67 G HN 0.491 nan 8.290 nan 0.000 0.526 68 R N -0.619 119.891 120.500 0.018 0.000 2.590 68 R HA 0.218 4.558 4.340 0.000 0.000 0.410 68 R C -0.344 175.967 176.300 0.018 0.000 1.010 68 R CA 0.151 56.265 56.100 0.023 0.000 1.155 68 R CB 0.885 31.212 30.300 0.045 0.000 1.455 68 R HN 0.256 nan 8.270 nan 0.000 0.567 69 T N 1.672 116.228 114.554 0.004 0.000 2.786 69 T HA 0.257 4.608 4.350 0.000 0.000 0.283 69 T C -1.985 172.683 174.700 -0.053 0.000 0.992 69 T CA -1.437 60.654 62.100 -0.014 0.000 0.954 69 T CB 2.407 71.273 68.868 -0.004 0.000 0.934 69 T HN -0.168 nan 8.240 nan 0.000 0.440 70 P HA -0.152 nan 4.420 nan 0.000 0.224 70 P C 1.213 178.445 177.300 -0.113 0.000 0.880 70 P CA 0.937 63.991 63.100 -0.077 0.000 1.070 70 P CB -0.108 31.547 31.700 -0.075 0.000 0.652 71 G N -0.414 108.290 108.800 -0.159 0.000 3.353 71 G HA2 0.163 4.123 3.960 0.000 0.000 0.247 71 G HA3 0.163 4.123 3.960 0.000 0.000 0.247 71 G C 0.188 174.917 174.900 -0.285 0.000 1.025 71 G CA -0.050 44.923 45.100 -0.213 0.000 1.863 71 G HN 0.373 nan 8.290 nan 0.000 0.635 72 S N -0.297 115.276 115.700 -0.213 0.000 2.549 72 S HA 0.165 4.635 4.470 0.000 0.000 0.286 72 S C 1.516 175.983 174.600 -0.222 0.000 1.314 72 S CA -0.126 57.945 58.200 -0.216 0.000 1.062 72 S CB 0.709 63.835 63.200 -0.123 0.000 0.865 72 S HN 0.593 nan 8.310 nan 0.000 0.498 73 R N 2.672 123.019 120.500 -0.255 0.000 2.316 73 R HA 0.243 4.583 4.340 0.000 0.000 0.201 73 R C 0.430 176.656 176.300 -0.124 0.000 0.888 73 R CA 0.257 56.233 56.100 -0.206 0.000 1.041 73 R CB -0.240 29.900 30.300 -0.266 0.000 1.115 73 R HN 0.939 nan 8.270 nan 0.000 0.559 74 N N 1.489 120.129 118.700 -0.101 0.000 2.705 74 N HA -0.192 4.548 4.740 0.000 0.000 0.255 74 N C 0.489 176.008 175.510 0.015 0.000 1.008 74 N CA -0.347 52.689 53.050 -0.023 0.000 0.742 74 N CB -0.507 37.969 38.487 -0.019 0.000 0.906 74 N HN 0.239 nan 8.380 nan 0.000 0.541 75 L N -0.944 120.278 121.223 -0.002 0.000 2.187 75 L HA -0.207 4.134 4.340 0.000 0.000 0.213 75 L C 2.057 179.064 176.870 0.229 0.000 1.100 75 L CA 1.204 56.090 54.840 0.076 0.000 0.765 75 L CB -0.146 41.866 42.059 -0.078 0.000 0.904 75 L HN 0.591 nan 8.230 nan 0.000 0.437 76 c N 0.043 118.813 118.600 0.284 0.000 2.697 76 c HA 0.113 4.684 4.570 0.000 0.000 0.267 76 c C 0.894 175.057 174.090 0.121 0.000 1.278 76 c CA -0.708 55.757 56.329 0.227 0.000 1.708 76 c CB -1.463 41.194 42.510 0.244 0.000 1.860 76 c HN 0.598 nan 8.230 nan 0.000 0.589 77 N N 0.847 119.601 118.700 0.090 0.000 2.705 77 N HA -0.216 4.525 4.740 0.000 0.000 0.255 77 N C -0.767 174.765 175.510 0.038 0.000 1.008 77 N CA 1.000 54.079 53.050 0.049 0.000 0.742 77 N CB -0.924 37.590 38.487 0.044 0.000 0.906 77 N HN 0.563 nan 8.380 nan 0.000 0.541 78 I N -0.539 120.052 120.570 0.035 0.000 2.841 78 I HA 0.426 4.596 4.170 0.000 0.000 0.298 78 I C -2.454 173.657 176.117 -0.010 0.000 1.304 78 I CA -2.016 59.293 61.300 0.015 0.000 1.019 78 I CB 2.585 40.600 38.000 0.025 0.000 1.282 78 I HN -0.166 nan 8.210 nan 0.000 0.432 79 P HA 0.178 nan 4.420 nan 0.000 0.280 79 P C 0.525 177.750 177.300 -0.125 0.000 1.244 79 P CA -0.082 62.977 63.100 -0.070 0.000 0.784 79 P CB 1.064 32.732 31.700 -0.054 0.000 0.913 80 c N 1.939 120.395 118.600 -0.240 0.000 2.410 80 c HA -0.140 4.430 4.570 0.000 0.000 0.281 80 c C 2.965 176.827 174.090 -0.380 0.000 1.318 80 c CA 1.832 57.877 56.329 -0.473 0.000 1.776 80 c CB -1.900 39.932 42.510 -1.130 0.000 1.942 80 c HN 0.712 nan 8.230 nan 0.000 0.508 81 S N 1.997 117.561 115.700 -0.228 0.000 2.383 81 S HA -0.140 4.330 4.470 0.000 0.000 0.229 81 S C 1.948 176.524 174.600 -0.040 0.000 1.030 81 S CA 1.395 59.539 58.200 -0.092 0.000 1.002 81 S CB -0.557 62.615 63.200 -0.046 0.000 0.829 81 S HN 0.658 nan 8.310 nan 0.000 0.467 82 A N 1.530 124.322 122.820 -0.047 0.000 2.070 82 A HA 0.239 4.559 4.320 0.000 0.000 0.220 82 A C 2.059 179.642 177.584 -0.002 0.000 1.159 82 A CA 0.988 53.015 52.037 -0.017 0.000 0.656 82 A CB -0.701 18.289 19.000 -0.017 0.000 0.800 82 A HN 0.604 nan 8.150 nan 0.000 0.453 83 L N -1.255 119.965 121.223 -0.005 0.000 2.591 83 L HA 0.131 4.471 4.340 0.000 0.000 0.228 83 L C 0.966 177.887 176.870 0.085 0.000 1.133 83 L CA -0.099 54.763 54.840 0.038 0.000 0.880 83 L CB 0.037 42.132 42.059 0.060 0.000 1.033 83 L HN 0.207 nan 8.230 nan 0.000 0.450 84 L N -1.080 120.191 121.223 0.080 0.000 2.857 84 L HA 0.230 4.570 4.340 0.000 0.000 0.249 84 L C 1.016 177.933 176.870 0.078 0.000 1.172 84 L CA 0.401 55.305 54.840 0.108 0.000 0.980 84 L CB 0.294 42.434 42.059 0.136 0.000 1.299 84 L HN 0.028 nan 8.230 nan 0.000 0.535 85 S N -1.847 113.889 115.700 0.059 0.000 2.617 85 S HA 0.177 4.647 4.470 0.000 0.000 0.269 85 S C 1.443 176.086 174.600 0.071 0.000 1.292 85 S CA -0.151 58.080 58.200 0.052 0.000 1.010 85 S CB 1.188 64.410 63.200 0.037 0.000 0.944 85 S HN 0.233 nan 8.310 nan 0.000 0.536 86 S N 1.341 117.078 115.700 0.062 0.000 2.522 86 S HA 0.027 4.497 4.470 0.000 0.000 0.227 86 S C 0.290 174.961 174.600 0.119 0.000 0.986 86 S CA 0.225 58.471 58.200 0.076 0.000 0.929 86 S CB -0.233 62.971 63.200 0.006 0.000 0.769 86 S HN 0.778 nan 8.310 nan 0.000 0.529 87 D N 1.873 122.322 120.400 0.081 0.000 2.313 87 D HA 0.111 4.752 4.640 0.000 0.000 0.239 87 D C 1.042 177.355 176.300 0.023 0.000 1.142 87 D CA -0.471 53.574 54.000 0.075 0.000 0.847 87 D CB 0.576 41.410 40.800 0.057 0.000 1.082 87 D HN 0.320 nan 8.370 nan 0.000 0.480 88 I N 1.047 121.582 120.570 -0.059 0.000 3.444 88 I HA -0.048 4.122 4.170 0.000 0.000 0.287 88 I C 1.212 177.143 176.117 -0.311 0.000 1.302 88 I CA -0.127 61.037 61.300 -0.227 0.000 1.368 88 I CB -0.274 37.478 38.000 -0.414 0.000 1.048 88 I HN 0.097 nan 8.210 nan 0.000 0.487 89 T N 2.186 116.642 114.554 -0.164 0.000 2.597 89 T HA -0.287 4.063 4.350 0.000 0.000 0.267 89 T C 2.141 176.809 174.700 -0.053 0.000 1.053 89 T CA 2.446 64.537 62.100 -0.014 0.000 1.165 89 T CB -0.386 68.548 68.868 0.109 0.000 0.863 89 T HN 0.663 nan 8.240 nan 0.000 0.427 90 A N 0.959 123.756 122.820 -0.039 0.000 1.933 90 A HA -0.087 4.233 4.320 0.000 0.000 0.218 90 A C 2.641 180.192 177.584 -0.055 0.000 1.175 90 A CA 2.029 54.046 52.037 -0.033 0.000 0.628 90 A CB -0.864 18.129 19.000 -0.012 0.000 0.814 90 A HN 0.442 nan 8.150 nan 0.000 0.444 91 S N -0.580 115.075 115.700 -0.075 0.000 2.368 91 S HA -0.116 4.355 4.470 0.000 0.000 0.225 91 S C 1.897 176.407 174.600 -0.149 0.000 1.030 91 S CA 1.395 59.549 58.200 -0.077 0.000 0.999 91 S CB -0.370 62.783 63.200 -0.077 0.000 0.844 91 S HN 0.348 nan 8.310 nan 0.000 0.459 92 V N 2.821 122.594 119.914 -0.234 0.000 2.358 92 V HA -0.153 3.967 4.120 0.000 0.000 0.246 92 V C 2.118 178.040 176.094 -0.288 0.000 1.047 92 V CA 1.504 63.603 62.300 -0.336 0.000 1.035 92 V CB -0.783 30.822 31.823 -0.364 0.000 0.658 92 V HN 0.408 nan 8.190 nan 0.000 0.452 93 N N -0.442 118.153 118.700 -0.175 0.000 2.104 93 N HA -0.196 4.544 4.740 0.000 0.000 0.190 93 N C 1.871 177.315 175.510 -0.110 0.000 1.024 93 N CA 1.856 54.827 53.050 -0.132 0.000 0.853 93 N CB -0.904 37.547 38.487 -0.060 0.000 1.008 93 N HN 0.565 nan 8.380 nan 0.000 0.424 94 c N 0.830 119.383 118.600 -0.078 0.000 2.457 94 c HA 0.193 4.764 4.570 0.000 0.000 0.278 94 c C 2.733 176.758 174.090 -0.109 0.000 1.309 94 c CA 0.885 57.185 56.329 -0.048 0.000 1.735 94 c CB -1.239 41.273 42.510 0.004 0.000 1.992 94 c HN 0.461 nan 8.230 nan 0.000 0.493 95 A N 0.297 123.063 122.820 -0.091 0.000 1.972 95 A HA -0.182 4.138 4.320 0.000 0.000 0.219 95 A C 2.210 179.779 177.584 -0.024 0.000 1.169 95 A CA 1.784 53.849 52.037 0.047 0.000 0.635 95 A CB -0.562 18.393 19.000 -0.075 0.000 0.810 95 A HN 0.767 nan 8.150 nan 0.000 0.446 96 K N -0.544 119.710 120.400 -0.243 0.000 2.097 96 K HA -0.126 4.194 4.320 0.000 0.000 0.205 96 K C 2.163 178.793 176.600 0.050 0.000 1.050 96 K CA 1.521 57.647 56.287 -0.269 0.000 0.938 96 K CB -0.094 32.054 32.500 -0.586 0.000 0.718 96 K HN 0.517 nan 8.250 nan 0.000 0.442 97 K N 1.293 121.690 120.400 -0.005 0.000 2.062 97 K HA -0.054 4.266 4.320 0.000 0.000 0.205 97 K C 1.990 178.578 176.600 -0.020 0.000 1.051 97 K CA 0.839 57.159 56.287 0.054 0.000 0.941 97 K CB 0.030 32.581 32.500 0.086 0.000 0.719 97 K HN 0.006 nan 8.250 nan 0.000 0.440 98 I N 0.505 120.898 120.570 -0.295 0.000 2.127 98 I HA -0.274 3.896 4.170 0.000 0.000 0.241 98 I C 2.238 178.232 176.117 -0.206 0.000 1.075 98 I CA 1.093 61.996 61.300 -0.661 0.000 1.334 98 I CB -0.271 37.078 38.000 -1.085 0.000 1.040 98 I HN 0.053 nan 8.210 nan 0.000 0.405 99 V N -0.022 119.928 119.914 0.061 0.000 3.078 99 V HA -0.169 3.952 4.120 0.000 0.000 0.265 99 V C 2.068 178.285 176.094 0.207 0.000 1.122 99 V CA 1.738 64.152 62.300 0.191 0.000 1.141 99 V CB -0.162 31.915 31.823 0.422 0.000 0.735 99 V HN 0.354 nan 8.190 nan 0.000 0.498 100 S N -0.295 115.518 115.700 0.189 0.000 2.603 100 S HA 0.025 4.496 4.470 0.000 0.000 0.220 100 S C 0.533 175.204 174.600 0.118 0.000 0.967 100 S CA 0.213 58.510 58.200 0.162 0.000 0.920 100 S CB -0.240 63.063 63.200 0.172 0.000 0.773 100 S HN 0.840 nan 8.310 nan 0.000 0.529 101 D N -0.112 120.352 120.400 0.107 0.000 2.294 101 D HA 0.450 5.090 4.640 0.000 0.000 0.250 101 D C 1.491 177.835 176.300 0.074 0.000 1.058 101 D CA -0.044 54.013 54.000 0.095 0.000 0.950 101 D CB 0.822 41.689 40.800 0.112 0.000 1.158 101 D HN -0.005 nan 8.370 nan 0.000 0.453 102 G N 1.553 110.388 108.800 0.058 0.000 2.499 102 G HA2 -0.284 3.677 3.960 0.000 0.000 0.221 102 G HA3 -0.284 3.677 3.960 0.000 0.000 0.221 102 G C 1.176 176.107 174.900 0.052 0.000 1.109 102 G CA 0.379 45.509 45.100 0.051 0.000 0.749 102 G HN 0.552 nan 8.290 nan 0.000 0.568 103 N N 1.115 119.835 118.700 0.034 0.000 2.494 103 N HA 0.032 4.772 4.740 0.000 0.000 0.182 103 N C 1.878 177.409 175.510 0.035 0.000 1.076 103 N CA 0.868 53.930 53.050 0.021 0.000 0.908 103 N CB 0.047 38.516 38.487 -0.029 0.000 0.967 103 N HN 0.423 nan 8.380 nan 0.000 0.449 104 G N 1.876 110.709 108.800 0.055 0.000 2.614 104 G HA2 -0.360 3.600 3.960 0.000 0.000 0.303 104 G HA3 -0.360 3.600 3.960 0.000 0.000 0.303 104 G C 0.786 175.601 174.900 -0.140 0.000 1.270 104 G CA 0.495 45.642 45.100 0.078 0.000 0.988 104 G HN 0.267 nan 8.290 nan 0.000 0.551 105 M N 1.622 120.938 119.600 -0.473 0.000 2.686 105 M HA 0.031 4.511 4.480 0.000 0.000 0.246 105 M C 1.900 177.974 176.300 -0.376 0.000 1.096 105 M CA 0.481 55.309 55.300 -0.787 0.000 1.076 105 M CB -0.351 30.880 32.600 -2.282 0.000 1.504 105 M HN 0.451 nan 8.290 nan 0.000 0.524 106 N N 0.928 119.598 118.700 -0.050 0.000 2.573 106 N HA -0.056 4.684 4.740 0.000 0.000 0.187 106 N C 1.537 177.064 175.510 0.028 0.000 1.107 106 N CA 0.846 54.011 53.050 0.192 0.000 0.918 106 N CB 0.052 38.641 38.487 0.169 0.000 0.966 106 N HN 0.359 nan 8.380 nan 0.000 0.448 107 A N 0.093 122.800 122.820 -0.188 0.000 2.067 107 A HA -0.080 4.240 4.320 0.000 0.000 0.219 107 A C 0.659 177.974 177.584 -0.449 0.000 1.158 107 A CA 0.400 52.181 52.037 -0.426 0.000 0.661 107 A CB -0.136 18.371 19.000 -0.822 0.000 0.801 107 A HN 0.271 nan 8.150 nan 0.000 0.452 108 W N 0.451 121.712 121.300 -0.063 0.000 2.311 108 W HA 0.379 5.039 4.660 0.000 0.000 0.317 108 W C 0.625 177.210 176.519 0.111 0.000 1.065 108 W CA -0.863 56.485 57.345 0.004 0.000 1.364 108 W CB 0.935 30.361 29.460 -0.057 0.000 1.233 108 W HN -0.010 nan 8.180 nan 0.000 0.409 109 V N 3.728 123.765 119.914 0.205 0.000 2.332 109 V HA -0.339 3.781 4.120 0.000 0.000 0.248 109 V C 2.298 178.475 176.094 0.139 0.000 1.055 109 V CA 2.674 65.060 62.300 0.143 0.000 1.038 109 V CB -1.033 30.839 31.823 0.081 0.000 0.651 109 V HN 0.676 nan 8.190 nan 0.000 0.450 110 A N -0.862 122.061 122.820 0.172 0.000 1.902 110 A HA -0.277 4.043 4.320 0.000 0.000 0.217 110 A C 1.961 179.593 177.584 0.080 0.000 1.181 110 A CA 1.898 54.003 52.037 0.113 0.000 0.623 110 A CB -0.916 18.185 19.000 0.168 0.000 0.818 110 A HN 0.750 nan 8.150 nan 0.000 0.443 111 W N 0.594 121.895 121.300 0.002 0.000 2.358 111 W HA -0.186 4.474 4.660 0.000 0.000 0.303 111 W C 2.364 178.835 176.519 -0.079 0.000 1.208 111 W CA 2.043 59.344 57.345 -0.073 0.000 1.274 111 W CB -0.205 29.200 29.460 -0.092 0.000 1.138 111 W HN 0.278 nan 8.180 nan 0.000 0.515 112 R N 0.181 120.719 120.500 0.062 0.000 2.081 112 R HA -0.167 4.173 4.340 0.000 0.000 0.235 112 R C 1.870 178.001 176.300 -0.282 0.000 1.131 112 R CA 2.139 58.131 56.100 -0.180 0.000 0.960 112 R CB -0.633 29.731 30.300 0.106 0.000 0.856 112 R HN 0.386 nan 8.270 nan 0.000 0.436 113 N N -0.888 117.698 118.700 -0.191 0.000 2.376 113 N HA -0.028 4.712 4.740 0.000 0.000 0.177 113 N C 1.024 176.346 175.510 -0.313 0.000 1.024 113 N CA 0.388 53.314 53.050 -0.206 0.000 0.893 113 N CB 0.326 38.734 38.487 -0.132 0.000 0.980 113 N HN 0.058 nan 8.380 nan 0.000 0.439 114 R N -0.732 119.505 120.500 -0.438 0.000 2.419 114 R HA 0.305 4.645 4.340 0.000 0.000 0.235 114 R C 0.816 176.779 176.300 -0.563 0.000 0.899 114 R CA 0.209 55.925 56.100 -0.640 0.000 1.048 114 R CB -0.096 29.432 30.300 -1.287 0.000 1.182 114 R HN 0.262 nan 8.270 nan 0.000 0.544 115 c N 0.416 118.673 118.600 -0.572 0.000 2.426 115 c HA 0.260 4.831 4.570 0.000 0.000 0.436 115 c C 1.163 174.872 174.090 -0.635 0.000 1.380 115 c CA -0.504 55.509 56.329 -0.526 0.000 2.446 115 c CB 0.400 42.585 42.510 -0.541 0.000 2.794 115 c HN 0.238 nan 8.230 nan 0.000 0.559 116 K N 1.314 121.044 120.400 -1.118 0.000 2.472 116 K HA 0.328 4.648 4.320 0.000 0.000 0.280 116 K C 1.103 177.459 176.600 -0.407 0.000 1.028 116 K CA 1.261 56.999 56.287 -0.914 0.000 1.045 116 K CB -0.192 31.603 32.500 -1.174 0.000 0.902 116 K HN 0.672 nan 8.250 nan 0.000 0.478 117 G N 2.420 111.091 108.800 -0.216 0.000 2.175 117 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 117 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 117 G C 0.147 174.996 174.900 -0.085 0.000 0.982 117 G CA 0.509 45.536 45.100 -0.122 0.000 0.641 117 G HN 0.830 nan 8.290 nan 0.000 0.527 118 T N -2.266 112.238 114.554 -0.084 0.000 2.937 118 T HA 0.563 4.913 4.350 0.000 0.000 0.283 118 T C -0.171 174.552 174.700 0.040 0.000 1.012 118 T CA 0.226 62.314 62.100 -0.019 0.000 0.997 118 T CB 2.092 70.959 68.868 -0.001 0.000 1.136 118 T HN 0.053 nan 8.240 nan 0.000 0.551 119 D N 1.375 121.813 120.400 0.062 0.000 2.545 119 D HA 0.101 4.742 4.640 0.000 0.000 0.227 119 D C 1.703 178.098 176.300 0.159 0.000 1.150 119 D CA -0.359 53.688 54.000 0.078 0.000 1.046 119 D CB -0.464 40.359 40.800 0.039 0.000 1.098 119 D HN 0.517 nan 8.370 nan 0.000 0.502 120 V N 1.375 121.413 119.914 0.206 0.000 2.568 120 V HA -0.266 3.855 4.120 0.000 0.000 0.253 120 V C 2.142 178.440 176.094 0.340 0.000 1.072 120 V CA 1.581 64.091 62.300 0.350 0.000 1.084 120 V CB -0.959 31.021 31.823 0.263 0.000 0.676 120 V HN 0.354 nan 8.190 nan 0.000 0.469 121 Q N 1.474 121.395 119.800 0.201 0.000 2.234 121 Q HA -0.076 4.264 4.340 0.000 0.000 0.206 121 Q C 2.134 178.210 176.000 0.126 0.000 0.980 121 Q CA 1.981 57.878 55.803 0.157 0.000 0.869 121 Q CB -0.759 28.039 28.738 0.100 0.000 0.912 121 Q HN 0.758 nan 8.270 nan 0.000 0.436 122 A N -0.774 122.090 122.820 0.073 0.000 2.024 122 A HA -0.167 4.153 4.320 0.000 0.000 0.220 122 A C 1.439 178.941 177.584 -0.135 0.000 1.164 122 A CA 1.234 53.227 52.037 -0.074 0.000 0.643 122 A CB -1.042 17.848 19.000 -0.183 0.000 0.806 122 A HN 0.674 nan 8.150 nan 0.000 0.451 123 W N -0.014 121.338 121.300 0.087 0.000 2.699 123 W HA 0.106 4.766 4.660 0.000 0.000 0.249 123 W C 1.622 178.188 176.519 0.080 0.000 1.280 123 W CA 0.874 58.280 57.345 0.103 0.000 1.345 123 W CB -0.116 29.427 29.460 0.138 0.000 1.128 123 W HN 0.526 nan 8.180 nan 0.000 0.642 124 I N -2.851 117.848 120.570 0.215 0.000 4.154 124 I HA 0.349 4.519 4.170 0.000 0.000 0.334 124 I C 1.015 177.178 176.117 0.078 0.000 1.371 124 I CA -0.548 60.839 61.300 0.145 0.000 1.110 124 I CB -0.246 37.839 38.000 0.142 0.000 1.085 124 I HN -0.335 nan 8.210 nan 0.000 0.398 125 R N 2.079 122.607 120.500 0.048 0.000 2.594 125 R HA 0.392 4.733 4.340 0.000 0.000 0.272 125 R C 1.075 177.378 176.300 0.004 0.000 1.074 125 R CA 1.112 57.221 56.100 0.016 0.000 1.105 125 R CB 0.635 30.930 30.300 -0.009 0.000 1.008 125 R HN 0.483 nan 8.270 nan 0.000 0.472 126 G N 1.967 110.769 108.800 0.003 0.000 2.176 126 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 126 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 126 G C -0.424 174.481 174.900 0.007 0.000 1.024 126 G CA 0.132 45.232 45.100 -0.001 0.000 0.755 126 G HN 0.605 nan 8.290 nan 0.000 0.507 127 c N 0.215 118.824 118.600 0.016 0.000 2.561 127 c HA 0.753 5.323 4.570 0.000 0.000 0.319 127 c C 0.419 174.520 174.090 0.018 0.000 1.198 127 c CA -1.469 54.871 56.329 0.019 0.000 1.665 127 c CB 1.696 44.224 42.510 0.029 0.000 2.258 127 c HN 0.457 nan 8.230 nan 0.000 0.493 128 R N 2.741 123.249 120.500 0.015 0.000 2.210 128 R HA 0.562 4.902 4.340 0.000 0.000 0.338 128 R C -0.556 175.754 176.300 0.017 0.000 1.062 128 R CA 0.132 56.241 56.100 0.014 0.000 0.902 128 R CB 0.047 30.354 30.300 0.010 0.000 1.050 128 R HN 0.663 nan 8.270 nan 0.000 0.461 129 L N 0.000 121.234 121.223 0.019 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 0.021 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502