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 6lyt_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 0.000 176.597 176.600 -0.005 0.000 0.988 1 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 1 K CB 0.000 32.353 32.500 -0.245 0.000 1.064 2 V N 5.121 125.022 119.914 -0.022 0.000 2.318 2 V HA 0.398 4.518 4.120 -0.000 0.000 0.271 2 V C -0.340 175.786 176.094 0.053 0.000 1.030 2 V CA -0.514 61.841 62.300 0.091 0.000 0.844 2 V CB 0.057 31.933 31.823 0.088 0.000 1.015 2 V HN 0.545 nan 8.190 nan 0.000 0.460 3 F N 2.635 122.618 119.950 0.054 0.000 2.410 3 F HA 0.566 5.093 4.527 -0.000 0.000 0.334 3 F C 1.317 177.075 175.800 -0.071 0.000 1.134 3 F CA 0.560 58.535 58.000 -0.043 0.000 1.227 3 F CB 0.839 39.755 39.000 -0.141 0.000 1.194 3 F HN 0.531 nan 8.300 nan 0.000 0.571 4 G N 1.613 110.463 108.800 0.083 0.000 2.528 4 G HA2 0.251 4.211 3.960 -0.000 0.000 0.289 4 G HA3 0.251 4.211 3.960 -0.000 0.000 0.289 4 G C 0.698 175.482 174.900 -0.194 0.000 1.192 4 G CA -0.618 44.491 45.100 0.015 0.000 0.921 4 G HN 0.740 nan 8.290 nan 0.000 0.512 5 R N -0.612 119.777 120.500 -0.186 0.000 2.080 5 R HA -0.128 4.212 4.340 -0.000 0.000 0.236 5 R C 2.435 178.616 176.300 -0.198 0.000 1.137 5 R CA 2.256 58.174 56.100 -0.304 0.000 0.943 5 R CB -0.655 29.683 30.300 0.063 0.000 0.846 5 R HN 0.530 nan 8.270 nan 0.000 0.431 6 c N 0.382 118.943 118.600 -0.064 0.000 2.457 6 c HA -0.017 4.553 4.570 -0.000 0.000 0.278 6 c C 2.502 176.574 174.090 -0.029 0.000 1.309 6 c CA 0.652 56.964 56.329 -0.028 0.000 1.735 6 c CB -0.737 41.775 42.510 0.004 0.000 1.992 6 c HN 0.656 nan 8.230 nan 0.000 0.493 7 E N 0.790 120.985 120.200 -0.009 0.000 2.038 7 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 7 E C 2.055 178.692 176.600 0.062 0.000 1.000 7 E CA 1.451 57.891 56.400 0.067 0.000 0.803 7 E CB -0.238 29.543 29.700 0.135 0.000 0.750 7 E HN 0.500 nan 8.360 nan 0.000 0.448 8 L N 0.942 122.126 121.223 -0.066 0.000 2.017 8 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 8 L C 2.351 179.051 176.870 -0.283 0.000 1.073 8 L CA 2.364 56.958 54.840 -0.411 0.000 0.745 8 L CB -0.838 40.809 42.059 -0.687 0.000 0.894 8 L HN 0.201 nan 8.230 nan 0.000 0.432 9 A N -0.378 122.328 122.820 -0.190 0.000 1.917 9 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 9 A C 2.436 179.981 177.584 -0.065 0.000 1.182 9 A CA 2.159 54.137 52.037 -0.099 0.000 0.633 9 A CB -1.254 17.724 19.000 -0.037 0.000 0.819 9 A HN 0.632 nan 8.150 nan 0.000 0.448 10 A N -0.571 122.222 122.820 -0.045 0.000 1.929 10 A HA 0.273 4.593 4.320 -0.000 0.000 0.216 10 A C 2.460 180.038 177.584 -0.010 0.000 1.176 10 A CA 1.800 53.827 52.037 -0.016 0.000 0.628 10 A CB -0.834 18.169 19.000 0.004 0.000 0.816 10 A HN 1.007 nan 8.150 nan 0.000 0.444 11 A N -0.665 122.148 122.820 -0.012 0.000 1.897 11 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 11 A C 2.233 179.850 177.584 0.054 0.000 1.181 11 A CA 1.583 53.650 52.037 0.050 0.000 0.620 11 A CB -0.486 18.523 19.000 0.015 0.000 0.821 11 A HN 0.493 nan 8.150 nan 0.000 0.443 12 M N -0.689 118.851 119.600 -0.099 0.000 2.117 12 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 12 M C 2.306 178.535 176.300 -0.118 0.000 1.065 12 M CA 2.083 57.282 55.300 -0.170 0.000 1.114 12 M CB -0.249 32.212 32.600 -0.231 0.000 1.361 12 M HN 0.496 nan 8.290 nan 0.000 0.408 13 K N 0.204 120.559 120.400 -0.075 0.000 2.057 13 K HA -0.186 4.133 4.320 -0.000 0.000 0.207 13 K C 2.168 178.734 176.600 -0.058 0.000 1.049 13 K CA 1.301 57.555 56.287 -0.054 0.000 0.931 13 K CB -0.138 32.347 32.500 -0.026 0.000 0.714 13 K HN 0.168 nan 8.250 nan 0.000 0.440 14 R N -0.122 120.342 120.500 -0.060 0.000 2.096 14 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 14 R C 1.276 177.453 176.300 -0.204 0.000 1.127 14 R CA 1.762 57.787 56.100 -0.125 0.000 0.968 14 R CB -0.209 29.998 30.300 -0.154 0.000 0.861 14 R HN 0.411 nan 8.270 nan 0.000 0.440 15 H N -1.430 117.561 119.070 -0.132 0.000 2.543 15 H HA 0.149 4.705 4.556 -0.000 0.000 0.269 15 H C 0.816 176.025 175.328 -0.197 0.000 1.005 15 H CA 0.704 56.653 56.048 -0.165 0.000 1.146 15 H CB 0.427 30.071 29.762 -0.197 0.000 1.353 15 H HN 0.544 nan 8.280 nan 0.000 0.595 16 G N 0.450 109.194 108.800 -0.093 0.000 2.198 16 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 16 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 16 G C 0.818 175.643 174.900 -0.126 0.000 1.042 16 G CA 0.458 45.508 45.100 -0.082 0.000 0.791 16 G HN 0.456 nan 8.290 nan 0.000 0.502 17 L N -0.539 120.538 121.223 -0.244 0.000 2.298 17 L HA 0.163 4.503 4.340 -0.000 0.000 0.209 17 L C 1.447 178.236 176.870 -0.134 0.000 1.084 17 L CA 0.263 54.843 54.840 -0.435 0.000 0.816 17 L CB -0.083 41.399 42.059 -0.962 0.000 0.967 17 L HN 0.301 nan 8.230 nan 0.000 0.460 18 D N 1.281 121.668 120.400 -0.021 0.000 2.520 18 D HA -0.148 4.492 4.640 -0.000 0.000 0.243 18 D C 0.618 177.012 176.300 0.156 0.000 1.160 18 D CA 0.659 54.721 54.000 0.104 0.000 0.877 18 D CB 0.082 40.925 40.800 0.072 0.000 1.150 18 D HN 0.123 nan 8.370 nan 0.000 0.494 19 N N 2.150 120.989 118.700 0.231 0.000 2.714 19 N HA -0.312 4.428 4.740 -0.000 0.000 0.250 19 N C -1.094 174.541 175.510 0.207 0.000 1.117 19 N CA 0.413 53.584 53.050 0.201 0.000 0.719 19 N CB -1.553 36.995 38.487 0.101 0.000 1.081 19 N HN 0.463 nan 8.380 nan 0.000 0.557 20 Y N 1.375 121.803 120.300 0.214 0.000 2.569 20 Y HA 0.180 4.729 4.550 -0.000 0.000 0.332 20 Y C 1.292 177.386 175.900 0.323 0.000 1.120 20 Y CA 0.306 58.514 58.100 0.181 0.000 1.416 20 Y CB 0.355 38.840 38.460 0.041 0.000 1.210 20 Y HN 0.180 nan 8.280 nan 0.000 0.528 21 R N 4.273 124.562 120.500 -0.350 0.000 3.516 21 R HA -0.239 4.101 4.340 -0.000 0.000 0.271 21 R C 0.917 177.217 176.300 -0.000 0.000 1.098 21 R CA 0.959 56.974 56.100 -0.140 0.000 0.732 21 R CB -1.704 28.621 30.300 0.040 0.000 1.152 21 R HN 1.392 nan 8.270 nan 0.000 0.455 22 G N -1.553 107.224 108.800 -0.038 0.000 2.159 22 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.256 22 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.256 22 G C -0.302 174.492 174.900 -0.178 0.000 0.977 22 G CA 0.484 45.508 45.100 -0.126 0.000 0.652 22 G HN 0.410 nan 8.290 nan 0.000 0.531 23 Y N 2.379 122.744 120.300 0.109 0.000 2.404 23 Y HA 0.517 5.067 4.550 -0.000 0.000 0.344 23 Y C 1.269 177.293 175.900 0.207 0.000 0.970 23 Y CA -0.231 57.910 58.100 0.069 0.000 1.180 23 Y CB 1.118 39.490 38.460 -0.147 0.000 1.138 23 Y HN 0.374 nan 8.280 nan 0.000 0.510 24 S N 2.907 118.755 115.700 0.247 0.000 2.576 24 S HA 0.036 4.506 4.470 -0.000 0.000 0.272 24 S C 1.336 176.135 174.600 0.331 0.000 1.352 24 S CA -0.719 57.624 58.200 0.239 0.000 1.021 24 S CB 0.695 63.991 63.200 0.160 0.000 0.887 24 S HN 0.884 nan 8.310 nan 0.000 0.542 25 L N 1.683 123.078 121.223 0.286 0.000 2.051 25 L HA -0.132 4.208 4.340 -0.000 0.000 0.214 25 L C 2.665 179.691 176.870 0.260 0.000 1.076 25 L CA 2.035 57.048 54.840 0.288 0.000 0.758 25 L CB -1.396 40.758 42.059 0.159 0.000 0.890 25 L HN 1.058 nan 8.230 nan 0.000 0.433 26 G N -0.755 108.180 108.800 0.224 0.000 2.475 26 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 26 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 26 G C 1.207 176.219 174.900 0.186 0.000 1.125 26 G CA 1.212 46.459 45.100 0.245 0.000 0.755 26 G HN 0.477 nan 8.290 nan 0.000 0.565 27 N N -0.112 118.672 118.700 0.141 0.000 2.106 27 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 27 N C 1.867 177.252 175.510 -0.209 0.000 1.029 27 N CA 1.493 54.563 53.050 0.034 0.000 0.848 27 N CB -0.260 38.211 38.487 -0.027 0.000 1.007 27 N HN 0.612 nan 8.380 nan 0.000 0.423 28 W N 0.509 121.731 121.300 -0.129 0.000 2.358 28 W HA -0.043 4.617 4.660 -0.000 0.000 0.303 28 W C 2.085 178.452 176.519 -0.252 0.000 1.208 28 W CA 0.252 57.435 57.345 -0.270 0.000 1.274 28 W CB -0.817 28.492 29.460 -0.252 0.000 1.138 28 W HN -0.145 nan 8.180 nan 0.000 0.515 29 V N -0.311 119.629 119.914 0.043 0.000 2.427 29 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 29 V C 2.195 178.115 176.094 -0.290 0.000 1.051 29 V CA 1.726 63.998 62.300 -0.046 0.000 1.048 29 V CB -1.196 30.649 31.823 0.037 0.000 0.666 29 V HN 0.460 nan 8.190 nan 0.000 0.456 30 c N 0.427 118.700 118.600 -0.545 0.000 2.429 30 c HA -0.077 4.493 4.570 -0.000 0.000 0.277 30 c C 3.092 176.832 174.090 -0.583 0.000 1.262 30 c CA 0.844 56.526 56.329 -1.077 0.000 1.733 30 c CB -1.182 40.916 42.510 -0.687 0.000 2.010 30 c HN 0.575 nan 8.230 nan 0.000 0.483 31 A N 0.606 123.267 122.820 -0.264 0.000 1.883 31 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 31 A C 2.520 179.963 177.584 -0.234 0.000 1.186 31 A CA 2.449 54.371 52.037 -0.191 0.000 0.624 31 A CB -1.329 17.435 19.000 -0.394 0.000 0.822 31 A HN 0.891 nan 8.150 nan 0.000 0.444 32 A N -0.220 122.471 122.820 -0.215 0.000 1.902 32 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 32 A C 2.059 179.490 177.584 -0.255 0.000 1.181 32 A CA 2.474 54.448 52.037 -0.106 0.000 0.623 32 A CB -0.471 18.558 19.000 0.048 0.000 0.818 32 A HN 0.515 nan 8.150 nan 0.000 0.443 33 K N -0.538 119.529 120.400 -0.556 0.000 2.001 33 K HA -0.158 4.162 4.320 -0.000 0.000 0.214 33 K C 1.376 177.464 176.600 -0.855 0.000 1.050 33 K CA 2.160 57.678 56.287 -1.280 0.000 0.934 33 K CB -0.666 30.772 32.500 -1.770 0.000 0.718 33 K HN 0.355 nan 8.250 nan 0.000 0.443 34 F N 1.269 121.009 119.950 -0.350 0.000 2.407 34 F HA 0.037 4.564 4.527 -0.000 0.000 0.299 34 F C 2.163 177.891 175.800 -0.120 0.000 1.097 34 F CA 0.767 58.651 58.000 -0.195 0.000 1.422 34 F CB -0.238 38.678 39.000 -0.140 0.000 1.067 34 F HN 0.141 nan 8.300 nan 0.000 0.539 35 E N -0.341 119.867 120.200 0.014 0.000 2.060 35 E HA -0.052 4.298 4.350 -0.000 0.000 0.189 35 E C 1.995 178.607 176.600 0.020 0.000 0.974 35 E CA 1.622 58.051 56.400 0.049 0.000 0.808 35 E CB -0.276 29.462 29.700 0.063 0.000 0.768 35 E HN 0.406 nan 8.360 nan 0.000 0.453 36 S N -0.889 114.791 115.700 -0.034 0.000 2.787 36 S HA 0.112 4.582 4.470 -0.000 0.000 0.255 36 S C 0.449 175.014 174.600 -0.059 0.000 1.051 36 S CA 0.280 58.470 58.200 -0.016 0.000 1.124 36 S CB 0.273 63.494 63.200 0.034 0.000 1.104 36 S HN 0.119 nan 8.310 nan 0.000 0.623 37 N N 0.819 119.393 118.700 -0.211 0.000 2.776 37 N HA -0.208 4.532 4.740 -0.000 0.000 0.250 37 N C -0.407 174.975 175.510 -0.214 0.000 1.112 37 N CA 0.964 53.814 53.050 -0.333 0.000 0.733 37 N CB -2.203 36.198 38.487 -0.143 0.000 1.097 37 N HN 0.544 nan 8.380 nan 0.000 0.558 38 F N -2.749 117.186 119.950 -0.024 0.000 2.795 38 F HA -0.237 4.290 4.527 -0.000 0.000 0.297 38 F C 0.701 176.568 175.800 0.112 0.000 0.699 38 F CA 0.888 58.905 58.000 0.029 0.000 1.384 38 F CB -2.132 36.904 39.000 0.059 0.000 1.672 38 F HN 0.513 nan 8.300 nan 0.000 0.345 39 N N 0.534 119.361 118.700 0.212 0.000 2.437 39 N HA 0.296 5.036 4.740 -0.000 0.000 0.259 39 N C 1.296 176.899 175.510 0.156 0.000 0.983 39 N CA 0.653 53.802 53.050 0.166 0.000 0.937 39 N CB 1.025 39.572 38.487 0.100 0.000 1.122 39 N HN 0.232 nan 8.380 nan 0.000 0.499 40 T N 0.834 115.497 114.554 0.182 0.000 2.962 40 T HA -0.135 4.215 4.350 -0.000 0.000 0.270 40 T C 1.115 175.888 174.700 0.122 0.000 1.088 40 T CA 1.092 63.288 62.100 0.161 0.000 1.127 40 T CB 0.004 68.982 68.868 0.183 0.000 0.883 40 T HN 0.584 nan 8.240 nan 0.000 0.493 41 Q N 0.834 120.695 119.800 0.102 0.000 2.280 41 Q HA 0.469 4.809 4.340 -0.000 0.000 0.202 41 Q C 0.578 176.625 176.000 0.078 0.000 0.903 41 Q CA -0.301 55.556 55.803 0.089 0.000 0.948 41 Q CB 0.252 29.030 28.738 0.068 0.000 1.058 41 Q HN 0.696 nan 8.270 nan 0.000 0.493 42 A N 1.664 124.528 122.820 0.073 0.000 2.440 42 A HA 0.336 4.656 4.320 -0.000 0.000 0.251 42 A C 0.371 177.963 177.584 0.014 0.000 1.089 42 A CA 0.125 52.187 52.037 0.042 0.000 0.779 42 A CB 0.227 19.252 19.000 0.042 0.000 1.022 42 A HN 0.212 nan 8.150 nan 0.000 0.492 43 T N 0.170 114.698 114.554 -0.043 0.000 2.909 43 T HA 0.718 5.068 4.350 -0.000 0.000 0.299 43 T C -0.874 173.745 174.700 -0.136 0.000 1.073 43 T CA -0.930 61.066 62.100 -0.174 0.000 0.999 43 T CB 1.385 70.112 68.868 -0.235 0.000 1.098 43 T HN 0.623 nan 8.240 nan 0.000 0.477 44 N N 0.104 118.696 118.700 -0.179 0.000 2.493 44 N HA 0.496 5.236 4.740 -0.000 0.000 0.279 44 N C -1.448 173.990 175.510 -0.121 0.000 1.082 44 N CA -0.797 52.191 53.050 -0.104 0.000 0.963 44 N CB 2.200 40.658 38.487 -0.047 0.000 1.627 44 N HN 0.654 nan 8.380 nan 0.000 0.499 45 R N 1.403 121.853 120.500 -0.084 0.000 2.410 45 R HA 0.429 4.769 4.340 -0.000 0.000 0.288 45 R C -0.870 175.411 176.300 -0.031 0.000 1.051 45 R CA -0.211 55.851 56.100 -0.063 0.000 1.021 45 R CB 0.315 30.586 30.300 -0.048 0.000 1.032 45 R HN 0.613 nan 8.270 nan 0.000 0.481 46 N N 0.496 119.183 118.700 -0.021 0.000 2.477 46 N HA 0.220 4.960 4.740 -0.000 0.000 0.284 46 N C 0.197 175.704 175.510 -0.005 0.000 1.182 46 N CA -0.747 52.301 53.050 -0.004 0.000 0.949 46 N CB 1.491 39.984 38.487 0.010 0.000 1.204 46 N HN 0.500 nan 8.380 nan 0.000 0.526 47 T N 0.106 114.661 114.554 0.001 0.000 2.737 47 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 47 T C 1.124 175.821 174.700 -0.005 0.000 1.040 47 T CA 1.636 63.736 62.100 -0.001 0.000 1.142 47 T CB -0.411 68.459 68.868 0.003 0.000 0.861 47 T HN 0.717 nan 8.240 nan 0.000 0.456 48 D N 0.149 120.545 120.400 -0.007 0.000 2.363 48 D HA 0.136 4.776 4.640 -0.000 0.000 0.226 48 D C 1.471 177.755 176.300 -0.027 0.000 1.020 48 D CA 0.915 54.905 54.000 -0.018 0.000 0.892 48 D CB -0.658 40.129 40.800 -0.020 0.000 0.900 48 D HN 0.495 nan 8.370 nan 0.000 0.531 49 G N -0.069 108.719 108.800 -0.020 0.000 2.175 49 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 49 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 49 G C 0.374 175.264 174.900 -0.017 0.000 0.982 49 G CA 0.420 45.508 45.100 -0.020 0.000 0.641 49 G HN 0.826 nan 8.290 nan 0.000 0.527 50 S N -0.484 115.205 115.700 -0.019 0.000 2.652 50 S HA 0.810 5.280 4.470 -0.000 0.000 0.270 50 S C -0.071 174.536 174.600 0.012 0.000 1.243 50 S CA 0.481 58.681 58.200 -0.001 0.000 0.999 50 S CB 2.241 65.429 63.200 -0.021 0.000 0.973 50 S HN 0.685 nan 8.310 nan 0.000 0.544 51 T N 1.463 116.042 114.554 0.042 0.000 2.893 51 T HA 0.475 4.825 4.350 -0.000 0.000 0.293 51 T C -1.618 173.013 174.700 -0.115 0.000 1.027 51 T CA -0.761 61.278 62.100 -0.102 0.000 0.988 51 T CB 1.401 70.112 68.868 -0.261 0.000 1.043 51 T HN 0.631 nan 8.240 nan 0.000 0.461 52 D N 1.579 121.859 120.400 -0.200 0.000 2.177 52 D HA 0.428 5.068 4.640 -0.000 0.000 0.247 52 D C -0.889 175.282 176.300 -0.215 0.000 1.063 52 D CA -0.047 53.926 54.000 -0.045 0.000 0.867 52 D CB 1.194 42.013 40.800 0.031 0.000 1.168 52 D HN 0.414 nan 8.370 nan 0.000 0.445 53 Y N 0.106 120.464 120.300 0.097 0.000 2.446 53 Y HA 0.504 5.054 4.550 -0.000 0.000 0.345 53 Y C 1.163 177.115 175.900 0.086 0.000 0.984 53 Y CA -0.464 57.686 58.100 0.083 0.000 1.058 53 Y CB 2.088 40.592 38.460 0.075 0.000 1.220 53 Y HN 0.649 nan 8.280 nan 0.000 0.455 54 G N 1.718 110.652 108.800 0.224 0.000 2.645 54 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.239 54 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.239 54 G C 0.676 175.648 174.900 0.120 0.000 1.331 54 G CA 0.132 45.327 45.100 0.158 0.000 0.890 54 G HN 0.869 nan 8.290 nan 0.000 0.572 55 I N -0.260 120.368 120.570 0.097 0.000 2.335 55 I HA -0.019 4.151 4.170 -0.000 0.000 0.251 55 I C 2.122 178.261 176.117 0.037 0.000 1.129 55 I CA 1.861 63.199 61.300 0.063 0.000 1.402 55 I CB -0.113 37.903 38.000 0.027 0.000 1.069 55 I HN 0.387 nan 8.210 nan 0.000 0.424 56 L N 0.036 121.300 121.223 0.068 0.000 2.808 56 L HA 0.202 4.542 4.340 -0.000 0.000 0.246 56 L C 0.110 177.163 176.870 0.306 0.000 1.153 56 L CA -0.165 54.735 54.840 0.100 0.000 0.956 56 L CB 0.201 42.291 42.059 0.052 0.000 1.270 56 L HN 0.151 nan 8.230 nan 0.000 0.528 57 Q N 1.147 121.082 119.800 0.224 0.000 2.452 57 Q HA -0.179 4.161 4.340 -0.000 0.000 0.318 57 Q C -0.167 175.987 176.000 0.256 0.000 1.386 57 Q CA 0.936 56.872 55.803 0.222 0.000 0.872 57 Q CB -1.707 27.148 28.738 0.195 0.000 1.151 57 Q HN 0.492 nan 8.270 nan 0.000 0.417 58 I N 1.098 121.826 120.570 0.265 0.000 2.556 58 I HA 0.037 4.207 4.170 -0.000 0.000 0.284 58 I C 1.289 177.595 176.117 0.314 0.000 1.114 58 I CA 0.114 61.546 61.300 0.220 0.000 1.418 58 I CB 0.465 38.573 38.000 0.180 0.000 1.394 58 I HN 0.153 nan 8.210 nan 0.000 0.552 59 N N 4.073 122.981 118.700 0.347 0.000 2.499 59 N HA 0.039 4.779 4.740 -0.000 0.000 0.281 59 N C 0.947 176.677 175.510 0.366 0.000 1.098 59 N CA -0.146 53.116 53.050 0.354 0.000 0.979 59 N CB 1.462 40.140 38.487 0.318 0.000 1.121 59 N HN 0.700 nan 8.380 nan 0.000 0.466 60 S N 3.322 119.186 115.700 0.273 0.000 2.481 60 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 60 S C 1.773 176.356 174.600 -0.029 0.000 0.996 60 S CA 0.262 58.562 58.200 0.166 0.000 0.942 60 S CB 0.001 63.328 63.200 0.213 0.000 0.768 60 S HN 0.681 nan 8.310 nan 0.000 0.520 61 R N 0.827 121.246 120.500 -0.136 0.000 2.103 61 R HA -0.066 4.274 4.340 -0.000 0.000 0.242 61 R C 1.185 176.994 176.300 -0.819 0.000 1.142 61 R CA 2.110 57.895 56.100 -0.526 0.000 0.960 61 R CB -0.709 29.195 30.300 -0.660 0.000 0.858 61 R HN 0.681 nan 8.270 nan 0.000 0.439 62 W N -3.423 117.728 121.300 -0.249 0.000 3.063 62 W HA 0.266 4.926 4.660 -0.000 0.000 0.246 62 W C 1.418 177.534 176.519 -0.672 0.000 1.145 62 W CA -0.607 56.371 57.345 -0.612 0.000 1.510 62 W CB -0.301 28.418 29.460 -1.236 0.000 0.904 62 W HN -0.018 nan 8.180 nan 0.000 0.679 63 W N 0.251 121.676 121.300 0.209 0.000 2.907 63 W HA 0.271 4.931 4.660 -0.000 0.000 0.271 63 W C 0.742 177.295 176.519 0.057 0.000 1.253 63 W CA 0.000 57.420 57.345 0.125 0.000 1.501 63 W CB -0.043 29.482 29.460 0.109 0.000 1.047 63 W HN -0.291 nan 8.180 nan 0.000 0.610 64 c N -1.539 117.172 118.600 0.185 0.000 3.241 64 c HA 0.506 5.076 4.570 -0.000 0.000 0.312 64 c C -0.546 173.541 174.090 -0.006 0.000 1.350 64 c CA -1.346 55.023 56.329 0.067 0.000 1.415 64 c CB 1.022 43.547 42.510 0.026 0.000 1.770 64 c HN 0.231 nan 8.230 nan 0.000 0.466 65 N N 0.993 119.668 118.700 -0.042 0.000 2.422 65 N HA 0.332 5.072 4.740 -0.000 0.000 0.266 65 N C -0.382 175.074 175.510 -0.090 0.000 1.007 65 N CA 0.021 53.039 53.050 -0.054 0.000 0.941 65 N CB 1.104 39.567 38.487 -0.041 0.000 1.115 65 N HN 0.921 nan 8.380 nan 0.000 0.492 66 D N 2.481 122.841 120.400 -0.066 0.000 2.500 66 D HA 0.131 4.771 4.640 -0.000 0.000 0.217 66 D C 1.063 177.357 176.300 -0.009 0.000 1.159 66 D CA 0.232 54.196 54.000 -0.059 0.000 0.828 66 D CB -0.129 40.676 40.800 0.009 0.000 1.039 66 D HN 0.746 nan 8.370 nan 0.000 0.512 67 G N 2.117 110.906 108.800 -0.018 0.000 2.168 67 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.257 67 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.257 67 G C 0.795 175.692 174.900 -0.004 0.000 0.997 67 G CA 0.681 45.773 45.100 -0.013 0.000 0.708 67 G HN 0.679 nan 8.290 nan 0.000 0.520 68 R N -1.726 118.776 120.500 0.004 0.000 2.544 68 R HA 0.324 4.664 4.340 -0.000 0.000 0.426 68 R C -0.182 176.114 176.300 -0.007 0.000 0.943 68 R CA 0.271 56.373 56.100 0.004 0.000 1.162 68 R CB -0.066 30.247 30.300 0.022 0.000 1.588 68 R HN 0.148 nan 8.270 nan 0.000 0.563 69 T N 2.451 116.991 114.554 -0.024 0.000 3.254 69 T HA 0.247 4.597 4.350 -0.000 0.000 0.385 69 T C -2.076 172.574 174.700 -0.084 0.000 1.528 69 T CA -1.497 60.570 62.100 -0.055 0.000 1.212 69 T CB 1.572 70.402 68.868 -0.063 0.000 1.145 69 T HN -0.102 nan 8.240 nan 0.000 0.631 70 P HA -0.166 nan 4.420 nan 0.000 0.219 70 P C 1.337 178.579 177.300 -0.097 0.000 1.161 70 P CA 1.163 64.219 63.100 -0.073 0.000 0.909 70 P CB 0.114 31.779 31.700 -0.059 0.000 0.793 71 G N -1.537 107.184 108.800 -0.132 0.000 4.125 71 G HA2 0.290 4.250 3.960 -0.000 0.000 0.301 71 G HA3 0.290 4.250 3.960 -0.000 0.000 0.301 71 G C -0.079 174.680 174.900 -0.235 0.000 1.273 71 G CA -0.013 44.995 45.100 -0.153 0.000 1.095 71 G HN 0.352 nan 8.290 nan 0.000 0.582 72 S N -0.254 115.308 115.700 -0.230 0.000 2.654 72 S HA 0.679 5.149 4.470 -0.000 0.000 0.283 72 S C 0.115 174.580 174.600 -0.225 0.000 1.180 72 S CA -0.879 57.131 58.200 -0.316 0.000 1.021 72 S CB 2.165 65.191 63.200 -0.289 0.000 1.018 72 S HN 0.248 nan 8.310 nan 0.000 0.532 73 R N 0.781 121.125 120.500 -0.261 0.000 2.643 73 R HA 0.406 4.746 4.340 -0.000 0.000 0.272 73 R C -0.664 175.571 176.300 -0.108 0.000 0.995 73 R CA -0.705 55.314 56.100 -0.135 0.000 1.032 73 R CB 0.557 30.824 30.300 -0.055 0.000 1.126 73 R HN 0.736 nan 8.270 nan 0.000 0.505 74 N N 2.276 120.943 118.700 -0.056 0.000 2.757 74 N HA 0.131 4.870 4.740 -0.000 0.000 0.296 74 N C 0.601 176.125 175.510 0.024 0.000 1.874 74 N CA -0.063 52.982 53.050 -0.008 0.000 0.885 74 N CB 0.224 38.706 38.487 -0.008 0.000 1.242 74 N HN 0.568 nan 8.380 nan 0.000 0.488 75 L N -0.749 120.479 121.223 0.008 0.000 2.265 75 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 75 L C 1.259 178.250 176.870 0.202 0.000 1.117 75 L CA 0.855 55.734 54.840 0.066 0.000 0.782 75 L CB -0.148 41.835 42.059 -0.127 0.000 0.914 75 L HN 0.450 nan 8.230 nan 0.000 0.441 76 c N -0.711 118.040 118.600 0.251 0.000 2.697 76 c HA 0.131 4.701 4.570 -0.000 0.000 0.267 76 c C 1.051 175.205 174.090 0.108 0.000 1.278 76 c CA -0.619 55.832 56.329 0.203 0.000 1.708 76 c CB -1.725 40.924 42.510 0.232 0.000 1.860 76 c HN 0.596 nan 8.230 nan 0.000 0.589 77 N N 0.729 119.478 118.700 0.081 0.000 2.669 77 N HA -0.190 4.550 4.740 -0.000 0.000 0.266 77 N C -0.850 174.678 175.510 0.031 0.000 1.024 77 N CA 0.529 53.605 53.050 0.044 0.000 0.766 77 N CB -0.690 37.820 38.487 0.039 0.000 0.898 77 N HN 0.669 nan 8.380 nan 0.000 0.548 78 I N -0.382 120.203 120.570 0.025 0.000 2.787 78 I HA 0.357 4.527 4.170 -0.000 0.000 0.294 78 I C -2.470 173.633 176.117 -0.023 0.000 1.365 78 I CA -2.151 59.151 61.300 0.004 0.000 1.029 78 I CB 2.143 40.152 38.000 0.016 0.000 1.313 78 I HN -0.170 nan 8.210 nan 0.000 0.431 79 P HA 0.093 nan 4.420 nan 0.000 0.268 79 P C 0.537 177.752 177.300 -0.140 0.000 1.204 79 P CA -0.043 63.009 63.100 -0.080 0.000 0.768 79 P CB 0.762 32.423 31.700 -0.065 0.000 0.842 80 c N 1.811 120.258 118.600 -0.255 0.000 2.422 80 c HA -0.132 4.438 4.570 -0.000 0.000 0.279 80 c C 2.937 176.757 174.090 -0.450 0.000 1.305 80 c CA 1.862 57.880 56.329 -0.519 0.000 1.757 80 c CB -1.754 40.118 42.510 -1.063 0.000 1.962 80 c HN 0.722 nan 8.230 nan 0.000 0.499 81 S N 1.705 117.237 115.700 -0.279 0.000 2.399 81 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 81 S C 1.931 176.501 174.600 -0.049 0.000 1.022 81 S CA 1.346 59.481 58.200 -0.108 0.000 0.983 81 S CB -0.505 62.661 63.200 -0.056 0.000 0.803 81 S HN 0.629 nan 8.310 nan 0.000 0.480 82 A N 1.535 124.321 122.820 -0.056 0.000 2.125 82 A HA 0.210 4.530 4.320 -0.000 0.000 0.219 82 A C 2.093 179.673 177.584 -0.007 0.000 1.156 82 A CA 1.033 53.056 52.037 -0.024 0.000 0.671 82 A CB -0.747 18.238 19.000 -0.025 0.000 0.794 82 A HN 0.598 nan 8.150 nan 0.000 0.459 83 L N -1.188 120.031 121.223 -0.007 0.000 2.599 83 L HA 0.032 4.372 4.340 -0.000 0.000 0.230 83 L C 1.141 178.060 176.870 0.082 0.000 1.141 83 L CA -0.021 54.843 54.840 0.040 0.000 0.877 83 L CB -0.040 42.059 42.059 0.067 0.000 1.009 83 L HN 0.239 nan 8.230 nan 0.000 0.447 84 L N -1.485 119.788 121.223 0.084 0.000 2.640 84 L HA 0.168 4.508 4.340 -0.000 0.000 0.230 84 L C 1.268 178.185 176.870 0.079 0.000 1.123 84 L CA 0.494 55.396 54.840 0.104 0.000 0.900 84 L CB -0.079 42.052 42.059 0.121 0.000 1.146 84 L HN 0.010 nan 8.230 nan 0.000 0.484 85 S N -0.662 115.073 115.700 0.059 0.000 2.579 85 S HA 0.024 4.494 4.470 -0.000 0.000 0.275 85 S C 1.668 176.308 174.600 0.067 0.000 1.345 85 S CA 0.353 58.582 58.200 0.048 0.000 1.031 85 S CB 0.718 63.936 63.200 0.030 0.000 0.892 85 S HN 0.459 nan 8.310 nan 0.000 0.529 86 S N 1.975 117.705 115.700 0.050 0.000 2.474 86 S HA -0.061 4.409 4.470 -0.000 0.000 0.235 86 S C 0.425 175.086 174.600 0.102 0.000 0.997 86 S CA 0.516 58.745 58.200 0.047 0.000 0.949 86 S CB -0.263 62.918 63.200 -0.031 0.000 0.766 86 S HN 0.778 nan 8.310 nan 0.000 0.517 87 D N 1.936 122.385 120.400 0.081 0.000 2.347 87 D HA 0.193 4.833 4.640 -0.000 0.000 0.235 87 D C 1.092 177.404 176.300 0.020 0.000 1.149 87 D CA -0.719 53.326 54.000 0.075 0.000 0.850 87 D CB 0.793 41.622 40.800 0.048 0.000 1.061 87 D HN 0.455 nan 8.370 nan 0.000 0.487 88 I N 1.059 121.604 120.570 -0.042 0.000 3.334 88 I HA -0.075 4.095 4.170 -0.000 0.000 0.282 88 I C 1.230 177.149 176.117 -0.330 0.000 1.313 88 I CA 0.043 61.223 61.300 -0.199 0.000 1.396 88 I CB -0.282 37.536 38.000 -0.304 0.000 1.054 88 I HN 0.092 nan 8.210 nan 0.000 0.495 89 T N 2.099 116.457 114.554 -0.325 0.000 2.620 89 T HA -0.291 4.059 4.350 -0.000 0.000 0.267 89 T C 2.139 176.750 174.700 -0.149 0.000 1.044 89 T CA 2.337 64.287 62.100 -0.250 0.000 1.161 89 T CB -0.443 68.428 68.868 0.006 0.000 0.862 89 T HN 0.664 nan 8.240 nan 0.000 0.438 90 A N 0.991 123.759 122.820 -0.085 0.000 1.902 90 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 90 A C 2.657 180.201 177.584 -0.066 0.000 1.181 90 A CA 2.030 54.035 52.037 -0.054 0.000 0.623 90 A CB -0.919 18.067 19.000 -0.024 0.000 0.818 90 A HN 0.436 nan 8.150 nan 0.000 0.443 91 S N -0.631 115.020 115.700 -0.081 0.000 2.368 91 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 91 S C 1.902 176.424 174.600 -0.131 0.000 1.030 91 S CA 1.431 59.590 58.200 -0.068 0.000 0.999 91 S CB -0.379 62.785 63.200 -0.060 0.000 0.844 91 S HN 0.338 nan 8.310 nan 0.000 0.459 92 V N 2.660 122.439 119.914 -0.226 0.000 2.427 92 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 92 V C 2.068 178.001 176.094 -0.269 0.000 1.051 92 V CA 1.499 63.612 62.300 -0.312 0.000 1.048 92 V CB -0.742 30.841 31.823 -0.400 0.000 0.666 92 V HN 0.404 nan 8.190 nan 0.000 0.456 93 N N -0.671 117.919 118.700 -0.183 0.000 2.142 93 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 93 N C 1.830 177.274 175.510 -0.110 0.000 1.023 93 N CA 1.704 54.670 53.050 -0.140 0.000 0.852 93 N CB -0.823 37.621 38.487 -0.071 0.000 0.998 93 N HN 0.546 nan 8.380 nan 0.000 0.424 94 c N 0.757 119.312 118.600 -0.075 0.000 2.457 94 c HA 0.190 4.760 4.570 -0.000 0.000 0.278 94 c C 2.716 176.734 174.090 -0.120 0.000 1.309 94 c CA 0.897 57.196 56.329 -0.050 0.000 1.735 94 c CB -1.229 41.283 42.510 0.003 0.000 1.992 94 c HN 0.457 nan 8.230 nan 0.000 0.493 95 A N 0.339 123.118 122.820 -0.068 0.000 1.940 95 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 95 A C 2.210 179.817 177.584 0.037 0.000 1.176 95 A CA 1.944 54.040 52.037 0.098 0.000 0.631 95 A CB -0.620 18.408 19.000 0.047 0.000 0.814 95 A HN 0.762 nan 8.150 nan 0.000 0.446 96 K N -0.234 120.058 120.400 -0.180 0.000 2.097 96 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 96 K C 1.949 178.560 176.600 0.017 0.000 1.049 96 K CA 1.490 57.619 56.287 -0.263 0.000 0.933 96 K CB -0.058 32.108 32.500 -0.557 0.000 0.717 96 K HN 0.454 nan 8.250 nan 0.000 0.442 97 K N 0.621 121.009 120.400 -0.021 0.000 2.076 97 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 97 K C 2.136 178.688 176.600 -0.080 0.000 1.051 97 K CA 0.983 57.287 56.287 0.029 0.000 0.949 97 K CB -0.361 32.195 32.500 0.094 0.000 0.726 97 K HN 0.159 nan 8.250 nan 0.000 0.443 98 I N 1.379 121.705 120.570 -0.406 0.000 2.127 98 I HA -0.255 3.915 4.170 -0.000 0.000 0.241 98 I C 2.497 178.456 176.117 -0.264 0.000 1.075 98 I CA 1.063 61.931 61.300 -0.721 0.000 1.334 98 I CB -0.352 36.996 38.000 -1.088 0.000 1.040 98 I HN -0.096 nan 8.210 nan 0.000 0.405 99 V N -0.265 119.649 119.914 -0.000 0.000 2.759 99 V HA -0.203 3.917 4.120 -0.000 0.000 0.256 99 V C 2.291 178.471 176.094 0.145 0.000 1.080 99 V CA 2.020 64.400 62.300 0.134 0.000 1.101 99 V CB 0.020 32.061 31.823 0.364 0.000 0.698 99 V HN 0.365 nan 8.190 nan 0.000 0.477 100 S N -0.556 115.240 115.700 0.160 0.000 2.527 100 S HA -0.106 4.364 4.470 -0.000 0.000 0.222 100 S C 1.507 176.163 174.600 0.093 0.000 0.985 100 S CA 0.920 59.207 58.200 0.146 0.000 0.921 100 S CB -0.246 63.057 63.200 0.172 0.000 0.772 100 S HN 0.726 nan 8.310 nan 0.000 0.529 101 D N 0.714 121.159 120.400 0.074 0.000 2.263 101 D HA -0.003 4.637 4.640 -0.000 0.000 0.208 101 D C 1.489 177.809 176.300 0.035 0.000 0.971 101 D CA 1.400 55.442 54.000 0.069 0.000 0.867 101 D CB -0.103 40.757 40.800 0.100 0.000 0.929 101 D HN 0.479 nan 8.370 nan 0.000 0.492 102 G N -0.855 107.965 108.800 0.033 0.000 2.617 102 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.197 102 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.197 102 G C 0.891 175.807 174.900 0.027 0.000 1.017 102 G CA 0.063 45.179 45.100 0.025 0.000 0.713 102 G HN 0.262 nan 8.290 nan 0.000 0.481 103 N N 1.921 120.629 118.700 0.013 0.000 2.230 103 N HA 0.337 5.077 4.740 -0.000 0.000 0.202 103 N C 1.591 177.122 175.510 0.036 0.000 1.119 103 N CA 1.201 54.265 53.050 0.023 0.000 0.851 103 N CB 1.111 39.593 38.487 -0.008 0.000 0.990 103 N HN 1.173 nan 8.380 nan 0.000 0.497 104 G N 2.228 111.050 108.800 0.037 0.000 2.582 104 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.288 104 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.288 104 G C 0.835 175.606 174.900 -0.215 0.000 1.247 104 G CA 0.396 45.509 45.100 0.021 0.000 0.972 104 G HN 0.251 nan 8.290 nan 0.000 0.557 105 M N 0.981 120.198 119.600 -0.638 0.000 2.630 105 M HA 0.006 4.486 4.480 -0.000 0.000 0.254 105 M C 2.153 178.342 176.300 -0.185 0.000 1.092 105 M CA 1.298 56.047 55.300 -0.919 0.000 1.087 105 M CB -0.471 30.672 32.600 -2.429 0.000 1.453 105 M HN 0.549 nan 8.290 nan 0.000 0.509 106 N N 1.116 119.879 118.700 0.104 0.000 2.364 106 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 106 N C 1.666 177.257 175.510 0.135 0.000 1.022 106 N CA 1.095 54.320 53.050 0.291 0.000 0.883 106 N CB -0.163 38.467 38.487 0.238 0.000 0.965 106 N HN 0.342 nan 8.380 nan 0.000 0.438 107 A N -0.020 122.774 122.820 -0.044 0.000 2.125 107 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 107 A C 0.049 177.469 177.584 -0.273 0.000 1.156 107 A CA 0.612 52.503 52.037 -0.244 0.000 0.671 107 A CB -0.121 18.521 19.000 -0.597 0.000 0.794 107 A HN 0.328 nan 8.150 nan 0.000 0.459 108 W N -0.555 120.744 121.300 -0.001 0.000 2.294 108 W HA 0.365 5.025 4.660 0.000 0.000 0.314 108 W C 0.932 177.525 176.519 0.124 0.000 1.044 108 W CA -0.843 56.525 57.345 0.038 0.000 1.284 108 W CB 1.405 30.857 29.460 -0.012 0.000 1.231 108 W HN -0.017 nan 8.180 nan 0.000 0.419 109 V N 4.631 124.693 119.914 0.246 0.000 2.594 109 V HA -0.243 3.877 4.120 -0.000 0.000 0.253 109 V C 1.859 178.048 176.094 0.159 0.000 1.069 109 V CA 2.835 65.238 62.300 0.173 0.000 1.082 109 V CB -0.194 31.692 31.823 0.105 0.000 0.680 109 V HN 0.587 nan 8.190 nan 0.000 0.469 110 A N -1.223 121.711 122.820 0.190 0.000 1.968 110 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 110 A C 1.867 179.532 177.584 0.136 0.000 1.169 110 A CA 1.347 53.459 52.037 0.124 0.000 0.638 110 A CB -0.871 18.223 19.000 0.156 0.000 0.812 110 A HN 0.835 nan 8.150 nan 0.000 0.446 111 W N 0.945 122.278 121.300 0.055 0.000 2.333 111 W HA -0.202 4.457 4.660 -0.000 0.000 0.316 111 W C 2.393 178.919 176.519 0.012 0.000 1.215 111 W CA 2.183 59.527 57.345 -0.001 0.000 1.278 111 W CB -0.331 29.091 29.460 -0.063 0.000 1.154 111 W HN 0.285 nan 8.180 nan 0.000 0.486 112 R N 0.168 120.681 120.500 0.022 0.000 2.096 112 R HA -0.215 4.125 4.340 -0.000 0.000 0.240 112 R C 1.733 177.879 176.300 -0.256 0.000 1.139 112 R CA 2.055 58.048 56.100 -0.179 0.000 0.952 112 R CB -0.735 29.628 30.300 0.106 0.000 0.854 112 R HN 0.221 nan 8.270 nan 0.000 0.436 113 N N -0.097 118.517 118.700 -0.144 0.000 2.446 113 N HA -0.028 4.712 4.740 -0.000 0.000 0.179 113 N C 0.926 176.312 175.510 -0.207 0.000 1.054 113 N CA 0.826 53.785 53.050 -0.151 0.000 0.905 113 N CB 0.274 38.704 38.487 -0.096 0.000 0.973 113 N HN 0.321 nan 8.380 nan 0.000 0.448 114 R N -1.539 118.815 120.500 -0.245 0.000 2.544 114 R HA 0.312 4.652 4.340 -0.000 0.000 0.303 114 R C 0.824 177.023 176.300 -0.168 0.000 0.939 114 R CA 0.022 55.946 56.100 -0.294 0.000 1.102 114 R CB 0.468 30.421 30.300 -0.579 0.000 1.440 114 R HN 0.132 nan 8.270 nan 0.000 0.532 115 c N 0.660 119.118 118.600 -0.237 0.000 2.341 115 c HA 0.189 4.759 4.570 -0.000 0.000 0.372 115 c C 1.090 174.929 174.090 -0.418 0.000 1.430 115 c CA -0.395 55.808 56.329 -0.210 0.000 2.316 115 c CB -0.025 42.379 42.510 -0.177 0.000 2.416 115 c HN 0.251 nan 8.230 nan 0.000 0.583 116 K N 1.443 121.284 120.400 -0.932 0.000 2.477 116 K HA 0.221 4.541 4.320 -0.000 0.000 0.275 116 K C 1.111 177.492 176.600 -0.364 0.000 1.054 116 K CA 1.224 56.976 56.287 -0.893 0.000 1.135 116 K CB -0.350 31.491 32.500 -1.098 0.000 0.854 116 K HN 0.730 nan 8.250 nan 0.000 0.484 117 G N 2.723 111.413 108.800 -0.184 0.000 2.168 117 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 117 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 117 G C 0.155 175.032 174.900 -0.038 0.000 0.997 117 G CA 0.815 45.869 45.100 -0.076 0.000 0.708 117 G HN 0.833 nan 8.290 nan 0.000 0.520 118 T N -2.896 111.648 114.554 -0.017 0.000 2.923 118 T HA 0.549 4.899 4.350 -0.000 0.000 0.281 118 T C -0.031 174.718 174.700 0.081 0.000 0.995 118 T CA 0.118 62.240 62.100 0.037 0.000 0.985 118 T CB 2.057 70.968 68.868 0.072 0.000 1.114 118 T HN 0.105 nan 8.240 nan 0.000 0.548 119 D N 1.049 121.501 120.400 0.086 0.000 2.498 119 D HA 0.188 4.828 4.640 -0.000 0.000 0.229 119 D C 1.585 177.980 176.300 0.159 0.000 1.188 119 D CA -0.256 53.797 54.000 0.088 0.000 1.028 119 D CB -0.220 40.603 40.800 0.038 0.000 1.087 119 D HN 0.524 nan 8.370 nan 0.000 0.510 120 V N 1.105 121.161 119.914 0.236 0.000 2.913 120 V HA -0.226 3.894 4.120 -0.000 0.000 0.260 120 V C 1.695 177.987 176.094 0.330 0.000 1.098 120 V CA 1.162 63.696 62.300 0.390 0.000 1.121 120 V CB -0.824 31.192 31.823 0.322 0.000 0.714 120 V HN 0.333 nan 8.190 nan 0.000 0.487 121 Q N 1.631 121.544 119.800 0.189 0.000 2.291 121 Q HA 0.108 4.448 4.340 -0.000 0.000 0.205 121 Q C 2.384 178.441 176.000 0.094 0.000 0.970 121 Q CA 1.731 57.617 55.803 0.137 0.000 0.876 121 Q CB -0.678 28.112 28.738 0.086 0.000 0.935 121 Q HN 0.736 nan 8.270 nan 0.000 0.455 122 A N -0.035 122.802 122.820 0.027 0.000 1.978 122 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 122 A C 1.429 178.920 177.584 -0.156 0.000 1.170 122 A CA 1.064 53.025 52.037 -0.127 0.000 0.636 122 A CB -0.959 17.885 19.000 -0.260 0.000 0.810 122 A HN 0.589 nan 8.150 nan 0.000 0.448 123 W N 0.068 121.408 121.300 0.065 0.000 2.468 123 W HA -0.011 4.649 4.660 -0.000 0.000 0.262 123 W C 1.801 178.349 176.519 0.049 0.000 1.241 123 W CA 1.004 58.390 57.345 0.069 0.000 1.232 123 W CB -0.155 29.357 29.460 0.086 0.000 1.124 123 W HN 0.559 nan 8.180 nan 0.000 0.597 124 I N -2.994 117.703 120.570 0.211 0.000 4.139 124 I HA 0.299 4.469 4.170 -0.000 0.000 0.335 124 I C 1.024 177.183 176.117 0.071 0.000 1.327 124 I CA -0.427 60.950 61.300 0.129 0.000 1.112 124 I CB -0.247 37.826 38.000 0.122 0.000 1.058 124 I HN -0.356 nan 8.210 nan 0.000 0.396 125 R N 2.237 122.764 120.500 0.045 0.000 2.538 125 R HA 0.237 4.577 4.340 -0.000 0.000 0.282 125 R C 1.295 177.603 176.300 0.013 0.000 1.009 125 R CA 1.503 57.612 56.100 0.015 0.000 1.063 125 R CB 0.306 30.597 30.300 -0.015 0.000 0.945 125 R HN 0.629 nan 8.270 nan 0.000 0.414 126 G N 1.922 110.729 108.800 0.012 0.000 2.253 126 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.251 126 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.251 126 G C 0.181 175.090 174.900 0.015 0.000 0.998 126 G CA 0.039 45.146 45.100 0.011 0.000 0.621 126 G HN 0.656 nan 8.290 nan 0.000 0.524 127 c N 1.207 119.820 118.600 0.021 0.000 2.605 127 c HA 0.636 5.206 4.570 -0.000 0.000 0.404 127 c C 1.171 175.270 174.090 0.016 0.000 1.284 127 c CA -0.630 55.711 56.329 0.020 0.000 2.199 127 c CB 0.847 43.371 42.510 0.023 0.000 2.647 127 c HN 0.553 nan 8.230 nan 0.000 0.604 128 R N 1.878 122.386 120.500 0.012 0.000 2.220 128 R HA 0.533 4.873 4.340 -0.000 0.000 0.340 128 R C -0.949 175.356 176.300 0.009 0.000 1.076 128 R CA -0.230 55.876 56.100 0.010 0.000 0.920 128 R CB -0.048 30.257 30.300 0.007 0.000 1.062 128 R HN 0.555 nan 8.270 nan 0.000 0.469 129 L N 0.000 121.230 121.223 0.011 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.846 54.840 0.010 0.000 0.813 129 L CB 0.000 42.069 42.059 0.016 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502