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 2d4k_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 0.000 176.604 176.600 0.006 0.000 0.988 1 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 1 K CB 0.000 32.408 32.500 -0.154 0.000 1.064 2 V N 0.645 120.544 119.914 -0.024 0.000 2.435 2 V HA 0.657 4.777 4.120 0.000 0.000 0.290 2 V C -0.603 175.478 176.094 -0.022 0.000 1.030 2 V CA -0.636 61.709 62.300 0.075 0.000 0.881 2 V CB 0.669 32.552 31.823 0.099 0.000 0.983 2 V HN 0.566 nan 8.190 nan 0.000 0.445 3 F N 2.827 122.802 119.950 0.043 0.000 2.379 3 F HA 0.761 5.289 4.527 0.000 0.000 0.332 3 F C 1.338 177.078 175.800 -0.101 0.000 1.096 3 F CA 0.609 58.570 58.000 -0.064 0.000 1.105 3 F CB 1.628 40.525 39.000 -0.172 0.000 1.189 3 F HN 0.875 nan 8.300 nan 0.000 0.515 4 G N 1.668 110.500 108.800 0.055 0.000 2.537 4 G HA2 0.206 4.166 3.960 0.000 0.000 0.273 4 G HA3 0.206 4.166 3.960 0.000 0.000 0.273 4 G C 0.759 175.519 174.900 -0.234 0.000 1.189 4 G CA -0.540 44.548 45.100 -0.020 0.000 0.881 4 G HN 0.781 nan 8.290 nan 0.000 0.535 5 R N -0.431 119.939 120.500 -0.218 0.000 2.070 5 R HA -0.107 4.233 4.340 0.000 0.000 0.233 5 R C 2.345 178.556 176.300 -0.149 0.000 1.137 5 R CA 2.068 57.989 56.100 -0.298 0.000 0.945 5 R CB -0.657 29.712 30.300 0.116 0.000 0.845 5 R HN 0.520 nan 8.270 nan 0.000 0.430 6 c N 0.706 119.284 118.600 -0.037 0.000 2.450 6 c HA -0.002 4.568 4.570 0.000 0.000 0.279 6 c C 2.512 176.597 174.090 -0.009 0.000 1.335 6 c CA 0.595 56.920 56.329 -0.006 0.000 1.749 6 c CB -0.706 41.814 42.510 0.016 0.000 1.963 6 c HN 0.649 nan 8.230 nan 0.000 0.501 7 E N 0.658 120.863 120.200 0.008 0.000 2.077 7 E HA -0.244 4.106 4.350 0.000 0.000 0.193 7 E C 2.039 178.704 176.600 0.108 0.000 0.989 7 E CA 1.150 57.603 56.400 0.088 0.000 0.800 7 E CB -0.153 29.627 29.700 0.132 0.000 0.746 7 E HN 0.517 nan 8.360 nan 0.000 0.452 8 L N 0.790 121.986 121.223 -0.044 0.000 2.056 8 L HA -0.028 4.312 4.340 0.000 0.000 0.207 8 L C 2.304 179.037 176.870 -0.228 0.000 1.078 8 L CA 2.037 56.661 54.840 -0.361 0.000 0.749 8 L CB -0.734 40.942 42.059 -0.639 0.000 0.901 8 L HN 0.161 nan 8.230 nan 0.000 0.433 9 A N -0.252 122.490 122.820 -0.131 0.000 1.892 9 A HA -0.225 4.095 4.320 0.000 0.000 0.218 9 A C 2.470 180.035 177.584 -0.033 0.000 1.188 9 A CA 2.226 54.234 52.037 -0.048 0.000 0.631 9 A CB -1.303 17.706 19.000 0.015 0.000 0.822 9 A HN 0.586 nan 8.150 nan 0.000 0.447 10 A N -0.318 122.492 122.820 -0.016 0.000 1.883 10 A HA 0.125 4.445 4.320 0.000 0.000 0.217 10 A C 2.535 180.119 177.584 -0.001 0.000 1.186 10 A CA 2.335 54.373 52.037 0.001 0.000 0.624 10 A CB -1.083 17.928 19.000 0.017 0.000 0.822 10 A HN 1.149 nan 8.150 nan 0.000 0.444 11 A N -0.743 122.077 122.820 0.001 0.000 1.902 11 A HA -0.100 4.220 4.320 0.000 0.000 0.217 11 A C 2.266 179.879 177.584 0.049 0.000 1.181 11 A CA 1.807 53.870 52.037 0.043 0.000 0.623 11 A CB -0.511 18.508 19.000 0.032 0.000 0.818 11 A HN 0.534 nan 8.150 nan 0.000 0.443 12 M N -1.033 118.519 119.600 -0.079 0.000 2.175 12 M HA -0.109 4.371 4.480 0.000 0.000 0.264 12 M C 2.236 178.481 176.300 -0.091 0.000 1.063 12 M CA 1.732 56.952 55.300 -0.133 0.000 1.119 12 M CB -0.253 32.229 32.600 -0.197 0.000 1.377 12 M HN 0.473 nan 8.290 nan 0.000 0.415 13 K N 0.710 121.079 120.400 -0.051 0.000 2.032 13 K HA -0.169 4.151 4.320 0.000 0.000 0.209 13 K C 1.972 178.544 176.600 -0.046 0.000 1.048 13 K CA 1.540 57.806 56.287 -0.035 0.000 0.927 13 K CB 0.009 32.502 32.500 -0.011 0.000 0.712 13 K HN 0.238 nan 8.250 nan 0.000 0.441 14 R N -0.681 119.789 120.500 -0.049 0.000 2.189 14 R HA -0.060 4.281 4.340 0.000 0.000 0.223 14 R C 1.622 177.800 176.300 -0.202 0.000 1.092 14 R CA 0.831 56.864 56.100 -0.112 0.000 0.989 14 R CB -0.130 30.096 30.300 -0.123 0.000 0.876 14 R HN 0.406 nan 8.270 nan 0.000 0.457 15 H N -0.557 118.434 119.070 -0.132 0.000 2.533 15 H HA 0.088 4.644 4.556 0.000 0.000 0.271 15 H C 0.929 176.136 175.328 -0.201 0.000 1.000 15 H CA 0.751 56.697 56.048 -0.170 0.000 1.149 15 H CB 0.564 30.193 29.762 -0.220 0.000 1.375 15 H HN 0.427 nan 8.280 nan 0.000 0.582 16 G N 1.377 110.128 108.800 -0.082 0.000 2.198 16 G HA2 -0.268 3.693 3.960 0.000 0.000 0.257 16 G HA3 -0.268 3.693 3.960 0.000 0.000 0.257 16 G C 0.998 175.826 174.900 -0.120 0.000 1.042 16 G CA 0.313 45.369 45.100 -0.073 0.000 0.791 16 G HN 0.430 nan 8.290 nan 0.000 0.502 17 L N -0.443 120.636 121.223 -0.239 0.000 2.418 17 L HA 0.153 4.494 4.340 0.000 0.000 0.218 17 L C 1.314 178.131 176.870 -0.088 0.000 1.125 17 L CA 0.168 54.752 54.840 -0.427 0.000 0.835 17 L CB 0.011 41.489 42.059 -0.968 0.000 0.953 17 L HN 0.238 nan 8.230 nan 0.000 0.454 18 D N 1.080 121.495 120.400 0.024 0.000 2.382 18 D HA -0.047 4.593 4.640 0.000 0.000 0.259 18 D C 0.470 176.877 176.300 0.178 0.000 1.224 18 D CA 0.488 54.574 54.000 0.142 0.000 0.894 18 D CB 0.251 41.108 40.800 0.094 0.000 1.127 18 D HN 0.023 nan 8.370 nan 0.000 0.487 19 N N 2.254 121.104 118.700 0.250 0.000 2.850 19 N HA -0.296 4.445 4.740 0.000 0.000 0.249 19 N C -0.730 174.903 175.510 0.205 0.000 1.060 19 N CA 0.315 53.477 53.050 0.188 0.000 0.825 19 N CB -2.084 36.461 38.487 0.097 0.000 1.132 19 N HN 0.560 nan 8.380 nan 0.000 0.564 20 Y N 2.801 123.224 120.300 0.206 0.000 2.677 20 Y HA 0.025 4.575 4.550 -0.000 0.000 0.335 20 Y C 1.201 177.276 175.900 0.290 0.000 1.162 20 Y CA 0.385 58.591 58.100 0.177 0.000 1.483 20 Y CB 0.335 38.831 38.460 0.060 0.000 1.209 20 Y HN 0.060 nan 8.280 nan 0.000 0.528 21 R N 3.954 124.241 120.500 -0.354 0.000 3.758 21 R HA -0.223 4.117 4.340 0.000 0.000 0.299 21 R C 0.955 177.210 176.300 -0.075 0.000 1.182 21 R CA 1.022 57.012 56.100 -0.183 0.000 0.809 21 R CB -2.226 28.008 30.300 -0.109 0.000 1.249 21 R HN 1.431 nan 8.270 nan 0.000 0.497 22 G N -1.496 107.250 108.800 -0.090 0.000 2.157 22 G HA2 -0.342 3.618 3.960 0.000 0.000 0.239 22 G HA3 -0.342 3.618 3.960 0.000 0.000 0.239 22 G C -0.332 174.365 174.900 -0.339 0.000 0.982 22 G CA 0.261 45.222 45.100 -0.232 0.000 0.650 22 G HN 0.330 nan 8.290 nan 0.000 0.527 23 Y N 2.400 122.760 120.300 0.100 0.000 2.369 23 Y HA 0.553 5.103 4.550 0.000 0.000 0.337 23 Y C 1.144 177.166 175.900 0.203 0.000 0.961 23 Y CA -0.381 57.755 58.100 0.059 0.000 1.186 23 Y CB 1.253 39.620 38.460 -0.155 0.000 1.139 23 Y HN 0.376 nan 8.280 nan 0.000 0.494 24 S N 2.260 118.109 115.700 0.249 0.000 2.576 24 S HA -0.019 4.452 4.470 0.000 0.000 0.272 24 S C 1.209 176.009 174.600 0.334 0.000 1.352 24 S CA -0.707 57.641 58.200 0.247 0.000 1.021 24 S CB 0.767 64.070 63.200 0.172 0.000 0.887 24 S HN 0.759 nan 8.310 nan 0.000 0.542 25 L N 2.879 124.288 121.223 0.310 0.000 2.013 25 L HA 0.033 4.374 4.340 0.000 0.000 0.212 25 L C 2.514 179.561 176.870 0.295 0.000 1.073 25 L CA 2.579 57.616 54.840 0.328 0.000 0.753 25 L CB -1.596 40.576 42.059 0.188 0.000 0.890 25 L HN 1.011 nan 8.230 nan 0.000 0.432 26 G N -0.755 108.191 108.800 0.244 0.000 2.469 26 G HA2 -0.360 3.600 3.960 0.000 0.000 0.220 26 G HA3 -0.360 3.600 3.960 0.000 0.000 0.220 26 G C 1.492 176.493 174.900 0.169 0.000 1.136 26 G CA 0.989 46.246 45.100 0.261 0.000 0.759 26 G HN 0.516 nan 8.290 nan 0.000 0.562 27 N N 0.372 119.149 118.700 0.129 0.000 2.061 27 N HA -0.146 4.594 4.740 0.000 0.000 0.193 27 N C 1.995 177.378 175.510 -0.212 0.000 1.030 27 N CA 1.561 54.617 53.050 0.009 0.000 0.856 27 N CB -0.362 38.039 38.487 -0.142 0.000 1.023 27 N HN 0.628 nan 8.380 nan 0.000 0.424 28 W N 1.131 122.360 121.300 -0.118 0.000 2.388 28 W HA -0.012 4.647 4.660 -0.000 0.000 0.294 28 W C 2.397 178.783 176.519 -0.221 0.000 1.212 28 W CA 0.032 57.223 57.345 -0.257 0.000 1.271 28 W CB -0.794 28.518 29.460 -0.246 0.000 1.126 28 W HN -0.189 nan 8.180 nan 0.000 0.535 29 V N -0.320 119.637 119.914 0.071 0.000 2.358 29 V HA -0.336 3.785 4.120 0.000 0.000 0.246 29 V C 2.212 178.173 176.094 -0.222 0.000 1.047 29 V CA 1.739 64.043 62.300 0.006 0.000 1.035 29 V CB -1.290 30.596 31.823 0.106 0.000 0.658 29 V HN 0.428 nan 8.190 nan 0.000 0.452 30 c N 0.461 118.739 118.600 -0.537 0.000 2.413 30 c HA -0.140 4.430 4.570 0.000 0.000 0.276 30 c C 3.109 176.986 174.090 -0.354 0.000 1.248 30 c CA 0.949 56.708 56.329 -0.951 0.000 1.742 30 c CB -1.235 40.817 42.510 -0.763 0.000 2.017 30 c HN 0.589 nan 8.230 nan 0.000 0.481 31 A N 0.404 123.126 122.820 -0.162 0.000 1.883 31 A HA 0.035 4.355 4.320 0.000 0.000 0.217 31 A C 2.492 180.001 177.584 -0.124 0.000 1.186 31 A CA 2.475 54.451 52.037 -0.102 0.000 0.624 31 A CB -1.271 17.531 19.000 -0.330 0.000 0.822 31 A HN 0.880 nan 8.150 nan 0.000 0.444 32 A N -0.273 122.468 122.820 -0.132 0.000 1.933 32 A HA -0.148 4.172 4.320 0.000 0.000 0.218 32 A C 2.057 179.536 177.584 -0.176 0.000 1.175 32 A CA 2.401 54.407 52.037 -0.051 0.000 0.628 32 A CB -0.416 18.627 19.000 0.073 0.000 0.814 32 A HN 0.496 nan 8.150 nan 0.000 0.444 33 K N -0.452 119.695 120.400 -0.421 0.000 2.032 33 K HA -0.096 4.224 4.320 0.000 0.000 0.209 33 K C 1.350 177.496 176.600 -0.757 0.000 1.048 33 K CA 2.006 57.665 56.287 -1.047 0.000 0.927 33 K CB -0.642 31.106 32.500 -1.252 0.000 0.712 33 K HN 0.429 nan 8.250 nan 0.000 0.441 34 F N 0.658 120.433 119.950 -0.291 0.000 2.512 34 F HA 0.094 4.621 4.527 -0.001 0.000 0.296 34 F C 2.171 177.917 175.800 -0.089 0.000 1.110 34 F CA 0.357 58.260 58.000 -0.162 0.000 1.446 34 F CB 0.180 39.105 39.000 -0.124 0.000 1.092 34 F HN 0.050 nan 8.300 nan 0.000 0.554 35 E N -0.146 120.091 120.200 0.062 0.000 2.051 35 E HA -0.094 4.256 4.350 0.000 0.000 0.189 35 E C 1.955 178.578 176.600 0.039 0.000 0.979 35 E CA 1.667 58.118 56.400 0.085 0.000 0.803 35 E CB -0.263 29.510 29.700 0.122 0.000 0.761 35 E HN 0.359 nan 8.360 nan 0.000 0.451 36 S N -0.587 115.103 115.700 -0.017 0.000 2.787 36 S HA 0.088 4.558 4.470 0.000 0.000 0.255 36 S C 0.388 174.955 174.600 -0.055 0.000 1.051 36 S CA 0.059 58.256 58.200 -0.005 0.000 1.124 36 S CB 0.137 63.366 63.200 0.048 0.000 1.104 36 S HN 0.063 nan 8.310 nan 0.000 0.623 37 N N 1.468 120.045 118.700 -0.206 0.000 2.716 37 N HA -0.228 4.512 4.740 0.000 0.000 0.250 37 N C -0.566 174.858 175.510 -0.144 0.000 1.033 37 N CA 0.878 53.727 53.050 -0.334 0.000 0.727 37 N CB -2.358 36.022 38.487 -0.178 0.000 0.950 37 N HN 0.577 nan 8.380 nan 0.000 0.541 38 F N -3.630 116.317 119.950 -0.005 0.000 3.057 38 F HA -0.263 4.263 4.527 -0.000 0.000 0.287 38 F C 0.734 176.613 175.800 0.132 0.000 0.834 38 F CA 0.662 58.695 58.000 0.055 0.000 1.147 38 F CB -2.082 36.974 39.000 0.093 0.000 1.245 38 F HN 0.438 nan 8.300 nan 0.000 0.509 39 N N 0.635 119.476 118.700 0.235 0.000 2.469 39 N HA 0.301 5.041 4.740 0.000 0.000 0.253 39 N C 1.127 176.738 175.510 0.169 0.000 0.970 39 N CA 0.469 53.629 53.050 0.184 0.000 0.940 39 N CB 1.265 39.819 38.487 0.111 0.000 1.128 39 N HN 0.181 nan 8.380 nan 0.000 0.503 40 T N 0.440 115.110 114.554 0.193 0.000 3.007 40 T HA -0.080 4.271 4.350 0.000 0.000 0.270 40 T C 0.928 175.703 174.700 0.126 0.000 1.107 40 T CA 1.077 63.275 62.100 0.164 0.000 1.118 40 T CB 0.049 69.028 68.868 0.184 0.000 0.889 40 T HN 0.400 nan 8.240 nan 0.000 0.506 41 Q N 0.653 120.518 119.800 0.108 0.000 2.319 41 Q HA 0.462 4.803 4.340 0.000 0.000 0.202 41 Q C 0.847 176.899 176.000 0.087 0.000 0.896 41 Q CA 0.039 55.899 55.803 0.095 0.000 0.942 41 Q CB 0.331 29.113 28.738 0.073 0.000 1.083 41 Q HN 0.743 nan 8.270 nan 0.000 0.510 42 A N 1.817 124.687 122.820 0.083 0.000 2.511 42 A HA 0.295 4.615 4.320 0.000 0.000 0.242 42 A C 0.458 178.062 177.584 0.033 0.000 1.069 42 A CA 0.369 52.438 52.037 0.055 0.000 0.763 42 A CB 0.082 19.115 19.000 0.054 0.000 1.001 42 A HN 0.224 nan 8.150 nan 0.000 0.498 43 T N -0.203 114.341 114.554 -0.016 0.000 2.909 43 T HA 0.621 4.971 4.350 0.000 0.000 0.299 43 T C -0.886 173.754 174.700 -0.100 0.000 1.073 43 T CA -0.881 61.153 62.100 -0.111 0.000 0.999 43 T CB 1.559 70.341 68.868 -0.143 0.000 1.098 43 T HN 0.687 nan 8.240 nan 0.000 0.477 44 N N 0.767 119.382 118.700 -0.143 0.000 2.480 44 N HA 0.354 5.094 4.740 0.000 0.000 0.289 44 N C -1.192 174.249 175.510 -0.114 0.000 1.073 44 N CA -0.655 52.342 53.050 -0.087 0.000 0.885 44 N CB 1.533 39.995 38.487 -0.041 0.000 1.421 44 N HN 0.577 nan 8.380 nan 0.000 0.503 45 R N 2.557 123.007 120.500 -0.084 0.000 2.202 45 R HA 0.392 4.733 4.340 0.000 0.000 0.334 45 R C -0.360 175.914 176.300 -0.043 0.000 1.036 45 R CA -0.700 55.355 56.100 -0.075 0.000 0.878 45 R CB 0.548 30.814 30.300 -0.057 0.000 1.067 45 R HN 0.557 nan 8.270 nan 0.000 0.457 46 N N 0.556 119.235 118.700 -0.035 0.000 2.476 46 N HA 0.052 4.792 4.740 0.000 0.000 0.275 46 N C 1.186 176.688 175.510 -0.014 0.000 1.190 46 N CA -0.132 52.908 53.050 -0.017 0.000 0.977 46 N CB 1.380 39.862 38.487 -0.009 0.000 1.200 46 N HN 0.512 nan 8.380 nan 0.000 0.515 47 T N -2.708 111.841 114.554 -0.008 0.000 2.962 47 T HA -0.162 4.188 4.350 0.000 0.000 0.270 47 T C 0.787 175.480 174.700 -0.011 0.000 1.088 47 T CA 1.025 63.120 62.100 -0.008 0.000 1.127 47 T CB -0.238 68.628 68.868 -0.004 0.000 0.883 47 T HN 0.584 nan 8.240 nan 0.000 0.493 48 D N 0.854 121.247 120.400 -0.012 0.000 2.328 48 D HA 0.252 4.892 4.640 0.000 0.000 0.226 48 D C 1.610 177.892 176.300 -0.031 0.000 1.066 48 D CA 0.435 54.423 54.000 -0.020 0.000 0.861 48 D CB -0.737 40.051 40.800 -0.020 0.000 0.912 48 D HN 0.578 nan 8.370 nan 0.000 0.521 49 G N -0.022 108.763 108.800 -0.025 0.000 2.195 49 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 49 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 49 G C 0.417 175.303 174.900 -0.023 0.000 0.984 49 G CA 0.413 45.498 45.100 -0.026 0.000 0.633 49 G HN 0.847 nan 8.290 nan 0.000 0.525 50 S N -0.492 115.193 115.700 -0.025 0.000 2.672 50 S HA 0.809 5.279 4.470 0.000 0.000 0.276 50 S C -0.101 174.488 174.600 -0.017 0.000 1.207 50 S CA 0.548 58.742 58.200 -0.010 0.000 1.002 50 S CB 2.309 65.499 63.200 -0.016 0.000 0.998 50 S HN 0.661 nan 8.310 nan 0.000 0.542 51 T N 1.606 116.151 114.554 -0.014 0.000 2.893 51 T HA 0.461 4.811 4.350 0.000 0.000 0.293 51 T C -1.625 172.963 174.700 -0.186 0.000 1.027 51 T CA -0.742 61.245 62.100 -0.189 0.000 0.988 51 T CB 1.352 69.991 68.868 -0.383 0.000 1.043 51 T HN 0.642 nan 8.240 nan 0.000 0.461 52 D N 1.867 122.134 120.400 -0.221 0.000 2.232 52 D HA 0.356 4.997 4.640 0.000 0.000 0.242 52 D C -0.893 175.283 176.300 -0.207 0.000 1.093 52 D CA -0.001 53.954 54.000 -0.076 0.000 0.845 52 D CB 1.133 41.937 40.800 0.008 0.000 1.124 52 D HN 0.440 nan 8.370 nan 0.000 0.467 53 Y N 0.417 120.771 120.300 0.091 0.000 2.409 53 Y HA 0.489 5.039 4.550 0.000 0.000 0.343 53 Y C 1.172 177.123 175.900 0.085 0.000 0.973 53 Y CA -0.275 57.873 58.100 0.080 0.000 1.064 53 Y CB 2.176 40.680 38.460 0.074 0.000 1.207 53 Y HN 0.653 nan 8.280 nan 0.000 0.452 54 G N 1.966 110.901 108.800 0.225 0.000 2.693 54 G HA2 -0.311 3.649 3.960 0.000 0.000 0.226 54 G HA3 -0.311 3.649 3.960 0.000 0.000 0.226 54 G C 0.520 175.498 174.900 0.129 0.000 1.354 54 G CA -0.025 45.174 45.100 0.166 0.000 0.873 54 G HN 0.852 nan 8.290 nan 0.000 0.562 55 I N -0.259 120.373 120.570 0.102 0.000 2.567 55 I HA 0.091 4.261 4.170 0.000 0.000 0.257 55 I C 1.904 178.058 176.117 0.062 0.000 1.184 55 I CA 1.362 62.710 61.300 0.079 0.000 1.451 55 I CB -0.133 37.891 38.000 0.039 0.000 1.089 55 I HN 0.365 nan 8.210 nan 0.000 0.441 56 L N 0.401 121.679 121.223 0.092 0.000 2.857 56 L HA 0.215 4.556 4.340 0.000 0.000 0.249 56 L C 0.049 177.122 176.870 0.338 0.000 1.172 56 L CA -0.178 54.751 54.840 0.148 0.000 0.980 56 L CB 0.221 42.341 42.059 0.103 0.000 1.299 56 L HN 0.159 nan 8.230 nan 0.000 0.535 57 Q N 1.132 121.073 119.800 0.235 0.000 2.443 57 Q HA -0.185 4.156 4.340 0.000 0.000 0.337 57 Q C -0.188 175.948 176.000 0.226 0.000 1.401 57 Q CA 0.987 56.917 55.803 0.212 0.000 0.943 57 Q CB -1.597 27.253 28.738 0.186 0.000 1.177 57 Q HN 0.506 nan 8.270 nan 0.000 0.394 58 I N 1.051 121.763 120.570 0.237 0.000 2.441 58 I HA 0.086 4.256 4.170 0.000 0.000 0.287 58 I C 1.236 177.520 176.117 0.279 0.000 1.049 58 I CA -0.036 61.379 61.300 0.191 0.000 1.381 58 I CB 0.646 38.741 38.000 0.159 0.000 1.409 58 I HN 0.162 nan 8.210 nan 0.000 0.523 59 N N 3.703 122.596 118.700 0.321 0.000 2.499 59 N HA 0.047 4.787 4.740 0.000 0.000 0.281 59 N C 0.885 176.618 175.510 0.372 0.000 1.098 59 N CA -0.162 53.086 53.050 0.329 0.000 0.979 59 N CB 1.466 40.129 38.487 0.293 0.000 1.121 59 N HN 0.697 nan 8.380 nan 0.000 0.466 60 S N 3.193 119.056 115.700 0.271 0.000 2.522 60 S HA -0.060 4.411 4.470 0.000 0.000 0.227 60 S C 1.712 176.309 174.600 -0.006 0.000 0.986 60 S CA 0.239 58.553 58.200 0.190 0.000 0.929 60 S CB 0.010 63.364 63.200 0.257 0.000 0.769 60 S HN 0.700 nan 8.310 nan 0.000 0.529 61 R N -0.149 120.284 120.500 -0.112 0.000 2.092 61 R HA 0.002 4.342 4.340 0.000 0.000 0.231 61 R C 1.274 177.136 176.300 -0.730 0.000 1.119 61 R CA 1.725 57.552 56.100 -0.455 0.000 0.970 61 R CB -0.129 29.812 30.300 -0.599 0.000 0.864 61 R HN 0.621 nan 8.270 nan 0.000 0.440 62 W N -2.531 118.570 121.300 -0.331 0.000 2.866 62 W HA 0.207 4.867 4.660 0.001 0.000 0.258 62 W C 1.104 177.207 176.519 -0.694 0.000 1.183 62 W CA -0.668 56.239 57.345 -0.731 0.000 1.451 62 W CB 0.037 28.639 29.460 -1.430 0.000 0.959 62 W HN 0.034 nan 8.180 nan 0.000 0.622 63 W N -0.496 120.917 121.300 0.189 0.000 2.901 63 W HA 0.261 4.922 4.660 0.001 0.000 0.281 63 W C 0.668 177.226 176.519 0.065 0.000 1.167 63 W CA -0.134 57.287 57.345 0.128 0.000 1.506 63 W CB 0.014 29.541 29.460 0.112 0.000 0.985 63 W HN -0.318 nan 8.180 nan 0.000 0.590 64 c N -0.818 117.909 118.600 0.211 0.000 3.171 64 c HA 0.683 5.253 4.570 0.000 0.000 0.308 64 c C -0.714 173.387 174.090 0.017 0.000 1.334 64 c CA -1.307 55.078 56.329 0.093 0.000 1.473 64 c CB 1.034 43.572 42.510 0.048 0.000 1.866 64 c HN 0.148 nan 8.230 nan 0.000 0.465 65 N N 0.754 119.440 118.700 -0.023 0.000 2.424 65 N HA 0.507 5.247 4.740 0.000 0.000 0.271 65 N C 0.061 175.532 175.510 -0.066 0.000 0.985 65 N CA -0.098 52.929 53.050 -0.038 0.000 0.921 65 N CB 1.098 39.566 38.487 -0.031 0.000 1.149 65 N HN 0.854 nan 8.380 nan 0.000 0.492 66 D N 2.173 122.549 120.400 -0.041 0.000 2.469 66 D HA 0.200 4.840 4.640 0.000 0.000 0.213 66 D C 1.079 177.378 176.300 -0.001 0.000 1.135 66 D CA 0.209 54.191 54.000 -0.030 0.000 0.834 66 D CB -0.252 40.572 40.800 0.040 0.000 1.009 66 D HN 0.696 nan 8.370 nan 0.000 0.507 67 G N 2.031 110.824 108.800 -0.011 0.000 2.184 67 G HA2 -0.379 3.581 3.960 0.000 0.000 0.264 67 G HA3 -0.379 3.581 3.960 0.000 0.000 0.264 67 G C 0.936 175.832 174.900 -0.007 0.000 0.975 67 G CA 0.500 45.593 45.100 -0.011 0.000 0.642 67 G HN 0.649 nan 8.290 nan 0.000 0.536 68 R N -0.890 119.612 120.500 0.003 0.000 2.549 68 R HA 0.370 4.710 4.340 0.000 0.000 0.399 68 R C -0.305 175.991 176.300 -0.007 0.000 0.964 68 R CA 0.232 56.333 56.100 0.002 0.000 1.173 68 R CB 0.127 30.439 30.300 0.020 0.000 1.535 68 R HN 0.188 nan 8.270 nan 0.000 0.551 69 T N 3.576 118.117 114.554 -0.021 0.000 2.758 69 T HA 0.390 4.740 4.350 0.000 0.000 0.285 69 T C -2.594 172.056 174.700 -0.084 0.000 0.981 69 T CA -1.635 60.438 62.100 -0.046 0.000 0.965 69 T CB 1.886 70.724 68.868 -0.050 0.000 0.927 69 T HN 0.006 nan 8.240 nan 0.000 0.448 70 P HA 0.268 nan 4.420 nan 0.000 0.268 70 P C 0.859 178.066 177.300 -0.156 0.000 1.205 70 P CA 0.268 63.309 63.100 -0.099 0.000 0.771 70 P CB 0.324 31.977 31.700 -0.080 0.000 0.858 71 G N 1.717 110.426 108.800 -0.152 0.000 2.366 71 G HA2 -0.233 3.728 3.960 0.000 0.000 0.299 71 G HA3 -0.233 3.728 3.960 0.000 0.000 0.299 71 G C 0.322 175.039 174.900 -0.304 0.000 1.020 71 G CA 0.366 45.347 45.100 -0.198 0.000 1.026 71 G HN 0.765 nan 8.290 nan 0.000 0.512 72 S N -0.449 115.106 115.700 -0.242 0.000 2.565 72 S HA 0.723 5.194 4.470 0.000 0.000 0.274 72 S C 0.789 175.239 174.600 -0.250 0.000 1.309 72 S CA -0.441 57.591 58.200 -0.280 0.000 1.043 72 S CB 1.013 64.111 63.200 -0.171 0.000 0.939 72 S HN 0.508 nan 8.310 nan 0.000 0.504 73 R N 2.152 122.478 120.500 -0.291 0.000 2.902 73 R HA 0.426 4.766 4.340 0.000 0.000 0.258 73 R C -0.858 175.382 176.300 -0.100 0.000 1.071 73 R CA -0.814 55.195 56.100 -0.152 0.000 1.024 73 R CB 0.984 31.231 30.300 -0.088 0.000 1.184 73 R HN 0.746 nan 8.270 nan 0.000 0.492 74 N N 1.616 120.295 118.700 -0.035 0.000 2.752 74 N HA 0.123 4.863 4.740 0.000 0.000 0.260 74 N C -0.207 175.339 175.510 0.060 0.000 1.562 74 N CA -0.018 53.041 53.050 0.015 0.000 0.788 74 N CB 0.362 38.853 38.487 0.007 0.000 1.192 74 N HN 0.340 nan 8.380 nan 0.000 0.503 75 L N -0.035 121.239 121.223 0.085 0.000 2.395 75 L HA 0.149 4.489 4.340 0.000 0.000 0.218 75 L C 1.717 178.737 176.870 0.250 0.000 1.130 75 L CA 0.790 55.716 54.840 0.144 0.000 0.826 75 L CB -0.246 41.859 42.059 0.077 0.000 0.941 75 L HN 0.519 nan 8.230 nan 0.000 0.451 76 c N -0.709 118.060 118.600 0.282 0.000 2.696 76 c HA 0.218 4.789 4.570 0.000 0.000 0.264 76 c C 1.318 175.478 174.090 0.116 0.000 1.288 76 c CA -0.400 56.052 56.329 0.205 0.000 1.717 76 c CB -1.479 41.155 42.510 0.207 0.000 1.893 76 c HN 0.775 nan 8.230 nan 0.000 0.577 77 N N 0.916 119.674 118.700 0.096 0.000 2.756 77 N HA -0.191 4.549 4.740 0.000 0.000 0.248 77 N C -0.602 174.932 175.510 0.039 0.000 1.062 77 N CA 1.081 54.165 53.050 0.056 0.000 0.696 77 N CB -1.424 37.093 38.487 0.050 0.000 0.946 77 N HN 0.761 nan 8.380 nan 0.000 0.548 78 I N -3.953 116.639 120.570 0.037 0.000 2.913 78 I HA 0.732 4.902 4.170 0.000 0.000 0.302 78 I C -2.609 173.501 176.117 -0.012 0.000 1.246 78 I CA -2.299 59.009 61.300 0.013 0.000 1.010 78 I CB 2.568 40.577 38.000 0.015 0.000 1.259 78 I HN -0.225 nan 8.210 nan 0.000 0.434 79 P HA 0.142 nan 4.420 nan 0.000 0.271 79 P C 0.431 177.655 177.300 -0.128 0.000 1.218 79 P CA -0.203 62.854 63.100 -0.071 0.000 0.780 79 P CB 1.146 32.809 31.700 -0.061 0.000 0.901 80 c N 1.353 119.810 118.600 -0.239 0.000 2.422 80 c HA -0.119 4.451 4.570 0.000 0.000 0.279 80 c C 2.913 176.729 174.090 -0.456 0.000 1.305 80 c CA 1.656 57.689 56.329 -0.494 0.000 1.757 80 c CB -1.860 40.010 42.510 -1.067 0.000 1.962 80 c HN 0.708 nan 8.230 nan 0.000 0.499 81 S N 1.963 117.490 115.700 -0.289 0.000 2.440 81 S HA -0.104 4.366 4.470 0.000 0.000 0.238 81 S C 1.881 176.435 174.600 -0.077 0.000 1.010 81 S CA 1.280 59.393 58.200 -0.145 0.000 0.972 81 S CB -0.484 62.672 63.200 -0.072 0.000 0.774 81 S HN 0.648 nan 8.310 nan 0.000 0.501 82 A N 1.704 124.479 122.820 -0.075 0.000 2.070 82 A HA 0.209 4.529 4.320 0.000 0.000 0.220 82 A C 2.097 179.672 177.584 -0.016 0.000 1.159 82 A CA 1.016 53.033 52.037 -0.033 0.000 0.656 82 A CB -0.706 18.278 19.000 -0.027 0.000 0.800 82 A HN 0.590 nan 8.150 nan 0.000 0.453 83 L N -0.838 120.371 121.223 -0.024 0.000 2.599 83 L HA 0.110 4.450 4.340 0.000 0.000 0.230 83 L C 0.771 177.684 176.870 0.071 0.000 1.141 83 L CA 0.162 55.019 54.840 0.028 0.000 0.877 83 L CB -0.129 41.963 42.059 0.055 0.000 1.009 83 L HN 0.304 nan 8.230 nan 0.000 0.447 84 L N -0.130 121.131 121.223 0.063 0.000 2.912 84 L HA 0.181 4.521 4.340 0.000 0.000 0.240 84 L C 0.748 177.658 176.870 0.066 0.000 1.262 84 L CA -0.293 54.602 54.840 0.091 0.000 1.058 84 L CB -0.156 41.968 42.059 0.109 0.000 1.383 84 L HN 0.186 nan 8.230 nan 0.000 0.512 85 S N -2.212 113.522 115.700 0.057 0.000 2.687 85 S HA 0.289 4.760 4.470 0.000 0.000 0.283 85 S C 1.171 175.814 174.600 0.071 0.000 1.170 85 S CA -0.284 57.946 58.200 0.050 0.000 1.008 85 S CB 1.766 64.988 63.200 0.036 0.000 1.026 85 S HN 0.253 nan 8.310 nan 0.000 0.541 86 S N -0.548 115.185 115.700 0.056 0.000 2.453 86 S HA -0.010 4.461 4.470 0.000 0.000 0.231 86 S C 0.383 175.051 174.600 0.113 0.000 1.005 86 S CA 0.318 58.556 58.200 0.063 0.000 0.949 86 S CB -0.554 62.647 63.200 0.001 0.000 0.774 86 S HN 0.815 nan 8.310 nan 0.000 0.510 87 D N 2.218 122.672 120.400 0.090 0.000 2.325 87 D HA 0.153 4.793 4.640 0.000 0.000 0.251 87 D C 1.016 177.353 176.300 0.061 0.000 1.196 87 D CA -0.443 53.612 54.000 0.093 0.000 0.866 87 D CB 0.717 41.554 40.800 0.063 0.000 1.101 87 D HN 0.456 nan 8.370 nan 0.000 0.476 88 I N 0.917 121.501 120.570 0.023 0.000 3.684 88 I HA -0.013 4.157 4.170 0.000 0.000 0.304 88 I C 1.272 177.224 176.117 -0.275 0.000 1.278 88 I CA -0.188 61.035 61.300 -0.128 0.000 1.272 88 I CB -0.062 37.792 38.000 -0.244 0.000 1.029 88 I HN 0.074 nan 8.210 nan 0.000 0.458 89 T N 1.972 116.406 114.554 -0.201 0.000 2.635 89 T HA -0.220 4.131 4.350 0.000 0.000 0.267 89 T C 2.167 176.785 174.700 -0.137 0.000 1.040 89 T CA 2.186 64.181 62.100 -0.175 0.000 1.156 89 T CB -0.308 68.602 68.868 0.070 0.000 0.863 89 T HN 0.640 nan 8.240 nan 0.000 0.430 90 A N 1.160 123.937 122.820 -0.072 0.000 1.902 90 A HA -0.106 4.214 4.320 0.000 0.000 0.217 90 A C 2.638 180.180 177.584 -0.070 0.000 1.181 90 A CA 2.048 54.055 52.037 -0.050 0.000 0.623 90 A CB -0.910 18.078 19.000 -0.021 0.000 0.818 90 A HN 0.443 nan 8.150 nan 0.000 0.443 91 S N -0.527 115.122 115.700 -0.085 0.000 2.368 91 S HA -0.132 4.338 4.470 0.000 0.000 0.225 91 S C 1.905 176.417 174.600 -0.146 0.000 1.030 91 S CA 1.477 59.632 58.200 -0.076 0.000 0.999 91 S CB -0.447 62.716 63.200 -0.063 0.000 0.844 91 S HN 0.353 nan 8.310 nan 0.000 0.459 92 V N 2.876 122.632 119.914 -0.264 0.000 2.358 92 V HA -0.150 3.971 4.120 0.000 0.000 0.246 92 V C 2.096 178.017 176.094 -0.288 0.000 1.047 92 V CA 1.521 63.605 62.300 -0.361 0.000 1.035 92 V CB -0.761 30.744 31.823 -0.530 0.000 0.658 92 V HN 0.415 nan 8.190 nan 0.000 0.452 93 N N -0.622 117.962 118.700 -0.194 0.000 2.166 93 N HA -0.166 4.575 4.740 0.000 0.000 0.186 93 N C 1.833 177.283 175.510 -0.099 0.000 1.019 93 N CA 1.709 54.678 53.050 -0.134 0.000 0.856 93 N CB -0.805 37.641 38.487 -0.068 0.000 0.993 93 N HN 0.544 nan 8.380 nan 0.000 0.426 94 c N 0.894 119.451 118.600 -0.072 0.000 2.457 94 c HA 0.189 4.759 4.570 0.000 0.000 0.278 94 c C 2.752 176.783 174.090 -0.097 0.000 1.309 94 c CA 0.852 57.153 56.329 -0.047 0.000 1.735 94 c CB -1.197 41.309 42.510 -0.005 0.000 1.992 94 c HN 0.461 nan 8.230 nan 0.000 0.493 95 A N 0.382 123.169 122.820 -0.054 0.000 1.940 95 A HA -0.213 4.107 4.320 0.000 0.000 0.219 95 A C 2.196 179.807 177.584 0.046 0.000 1.176 95 A CA 1.911 54.006 52.037 0.096 0.000 0.631 95 A CB -0.586 18.456 19.000 0.071 0.000 0.814 95 A HN 0.763 nan 8.150 nan 0.000 0.446 96 K N -0.354 119.949 120.400 -0.160 0.000 2.097 96 K HA -0.115 4.205 4.320 0.000 0.000 0.206 96 K C 2.078 178.730 176.600 0.086 0.000 1.049 96 K CA 1.479 57.657 56.287 -0.183 0.000 0.933 96 K CB -0.128 32.100 32.500 -0.452 0.000 0.717 96 K HN 0.405 nan 8.250 nan 0.000 0.442 97 K N 0.654 121.059 120.400 0.008 0.000 2.057 97 K HA -0.054 4.266 4.320 0.000 0.000 0.206 97 K C 2.113 178.695 176.600 -0.030 0.000 1.050 97 K CA 1.072 57.385 56.287 0.043 0.000 0.935 97 K CB -0.065 32.473 32.500 0.064 0.000 0.715 97 K HN 0.120 nan 8.250 nan 0.000 0.439 98 I N 0.384 120.802 120.570 -0.253 0.000 2.202 98 I HA -0.235 3.935 4.170 0.000 0.000 0.242 98 I C 2.349 178.389 176.117 -0.127 0.000 1.091 98 I CA 0.834 61.835 61.300 -0.499 0.000 1.368 98 I CB -0.261 37.192 38.000 -0.913 0.000 1.058 98 I HN -0.045 nan 8.210 nan 0.000 0.410 99 V N 0.050 120.037 119.914 0.120 0.000 2.759 99 V HA -0.201 3.919 4.120 0.000 0.000 0.256 99 V C 2.247 178.449 176.094 0.179 0.000 1.080 99 V CA 2.073 64.501 62.300 0.212 0.000 1.101 99 V CB -0.096 31.989 31.823 0.437 0.000 0.698 99 V HN 0.380 nan 8.190 nan 0.000 0.477 100 S N -0.606 115.201 115.700 0.178 0.000 2.527 100 S HA -0.067 4.404 4.470 0.000 0.000 0.222 100 S C 1.354 176.007 174.600 0.089 0.000 0.985 100 S CA 0.778 59.056 58.200 0.130 0.000 0.921 100 S CB -0.235 63.051 63.200 0.145 0.000 0.772 100 S HN 0.682 nan 8.310 nan 0.000 0.529 101 D N 0.824 121.273 120.400 0.081 0.000 2.379 101 D HA 0.153 4.793 4.640 0.000 0.000 0.243 101 D C 1.371 177.696 176.300 0.042 0.000 1.088 101 D CA 0.845 54.894 54.000 0.081 0.000 0.925 101 D CB -0.396 40.492 40.800 0.146 0.000 0.888 101 D HN 0.450 nan 8.370 nan 0.000 0.529 102 G N 0.009 108.833 108.800 0.041 0.000 2.232 102 G HA2 -0.252 3.708 3.960 0.000 0.000 0.226 102 G HA3 -0.252 3.708 3.960 0.000 0.000 0.226 102 G C 0.825 175.743 174.900 0.030 0.000 0.996 102 G CA -0.098 45.020 45.100 0.030 0.000 0.626 102 G HN 0.382 nan 8.290 nan 0.000 0.509 103 N N 1.344 120.057 118.700 0.022 0.000 2.282 103 N HA 0.374 5.114 4.740 0.000 0.000 0.240 103 N C 1.505 177.035 175.510 0.034 0.000 1.182 103 N CA 0.914 53.981 53.050 0.027 0.000 0.874 103 N CB 1.123 39.613 38.487 0.006 0.000 1.126 103 N HN 1.091 nan 8.380 nan 0.000 0.516 104 G N 2.092 110.926 108.800 0.056 0.000 2.602 104 G HA2 -0.356 3.605 3.960 0.000 0.000 0.306 104 G HA3 -0.356 3.605 3.960 0.000 0.000 0.306 104 G C 0.783 175.565 174.900 -0.198 0.000 1.301 104 G CA 0.390 45.525 45.100 0.057 0.000 0.974 104 G HN 0.307 nan 8.290 nan 0.000 0.547 105 M N 1.650 120.844 119.600 -0.676 0.000 2.618 105 M HA 0.063 4.543 4.480 0.000 0.000 0.240 105 M C 1.770 177.895 176.300 -0.292 0.000 1.123 105 M CA 0.292 55.070 55.300 -0.870 0.000 1.060 105 M CB -0.266 30.925 32.600 -2.349 0.000 1.535 105 M HN 0.432 nan 8.290 nan 0.000 0.507 106 N N 0.982 119.662 118.700 -0.033 0.000 2.550 106 N HA -0.022 4.719 4.740 0.000 0.000 0.186 106 N C 1.547 177.103 175.510 0.076 0.000 1.110 106 N CA 0.654 53.828 53.050 0.206 0.000 0.912 106 N CB 0.078 38.686 38.487 0.202 0.000 0.968 106 N HN 0.344 nan 8.380 nan 0.000 0.448 107 A N 0.105 122.874 122.820 -0.085 0.000 2.125 107 A HA -0.102 4.219 4.320 0.000 0.000 0.219 107 A C 0.602 177.936 177.584 -0.417 0.000 1.156 107 A CA 0.501 52.342 52.037 -0.327 0.000 0.671 107 A CB -0.158 18.441 19.000 -0.668 0.000 0.794 107 A HN 0.287 nan 8.150 nan 0.000 0.459 108 W N -0.064 121.223 121.300 -0.021 0.000 2.294 108 W HA 0.387 5.047 4.660 0.001 0.000 0.314 108 W C 0.578 177.158 176.519 0.102 0.000 1.044 108 W CA -0.867 56.495 57.345 0.029 0.000 1.284 108 W CB 1.266 30.723 29.460 -0.005 0.000 1.231 108 W HN -0.047 nan 8.180 nan 0.000 0.419 109 V N 3.672 123.715 119.914 0.216 0.000 2.332 109 V HA -0.331 3.789 4.120 0.000 0.000 0.248 109 V C 2.256 178.433 176.094 0.138 0.000 1.055 109 V CA 2.713 65.101 62.300 0.147 0.000 1.038 109 V CB -1.016 30.860 31.823 0.088 0.000 0.651 109 V HN 0.705 nan 8.190 nan 0.000 0.450 110 A N -1.076 121.846 122.820 0.171 0.000 1.930 110 A HA -0.261 4.059 4.320 0.000 0.000 0.217 110 A C 1.940 179.566 177.584 0.070 0.000 1.175 110 A CA 1.765 53.862 52.037 0.100 0.000 0.627 110 A CB -0.851 18.244 19.000 0.159 0.000 0.815 110 A HN 0.730 nan 8.150 nan 0.000 0.443 111 W N 1.798 123.102 121.300 0.006 0.000 2.354 111 W HA -0.275 4.384 4.660 -0.000 0.000 0.315 111 W C 2.562 179.041 176.519 -0.066 0.000 1.206 111 W CA 2.536 59.837 57.345 -0.073 0.000 1.290 111 W CB -0.150 29.242 29.460 -0.114 0.000 1.152 111 W HN 0.425 nan 8.180 nan 0.000 0.489 112 R N -0.071 120.472 120.500 0.072 0.000 2.148 112 R HA -0.081 4.259 4.340 0.000 0.000 0.227 112 R C 1.440 177.584 176.300 -0.261 0.000 1.103 112 R CA 1.954 57.970 56.100 -0.140 0.000 0.983 112 R CB -1.041 29.350 30.300 0.152 0.000 0.874 112 R HN 0.264 nan 8.270 nan 0.000 0.451 113 N N -0.512 118.069 118.700 -0.198 0.000 2.402 113 N HA 0.063 4.804 4.740 0.000 0.000 0.174 113 N C 1.257 176.587 175.510 -0.301 0.000 1.027 113 N CA 0.349 53.278 53.050 -0.203 0.000 0.891 113 N CB 0.390 38.799 38.487 -0.130 0.000 1.016 113 N HN 0.117 nan 8.380 nan 0.000 0.439 114 R N -0.911 119.351 120.500 -0.397 0.000 2.344 114 R HA 0.356 4.696 4.340 0.000 0.000 0.209 114 R C 0.836 176.854 176.300 -0.470 0.000 0.886 114 R CA 0.305 56.075 56.100 -0.549 0.000 1.040 114 R CB -0.174 29.520 30.300 -1.010 0.000 1.114 114 R HN 0.273 nan 8.270 nan 0.000 0.547 115 c N 0.681 118.975 118.600 -0.510 0.000 2.378 115 c HA 0.240 4.810 4.570 0.000 0.000 0.389 115 c C 1.223 174.962 174.090 -0.586 0.000 1.394 115 c CA -0.538 55.510 56.329 -0.467 0.000 2.275 115 c CB 0.273 42.471 42.510 -0.520 0.000 2.567 115 c HN 0.278 nan 8.230 nan 0.000 0.556 116 K N 1.112 120.888 120.400 -1.039 0.000 2.511 116 K HA 0.309 4.629 4.320 0.000 0.000 0.280 116 K C 1.140 177.514 176.600 -0.377 0.000 1.008 116 K CA 1.347 57.106 56.287 -0.881 0.000 1.050 116 K CB -0.135 31.722 32.500 -1.072 0.000 0.889 116 K HN 0.653 nan 8.250 nan 0.000 0.484 117 G N 2.297 110.979 108.800 -0.197 0.000 2.258 117 G HA2 -0.291 3.669 3.960 0.000 0.000 0.233 117 G HA3 -0.291 3.669 3.960 0.000 0.000 0.233 117 G C 0.199 175.064 174.900 -0.058 0.000 1.006 117 G CA 0.389 45.427 45.100 -0.104 0.000 0.620 117 G HN 0.875 nan 8.290 nan 0.000 0.511 118 T N -1.453 113.070 114.554 -0.052 0.000 2.936 118 T HA 0.551 4.902 4.350 0.000 0.000 0.282 118 T C -0.321 174.414 174.700 0.059 0.000 1.003 118 T CA 0.311 62.416 62.100 0.008 0.000 1.005 118 T CB 2.096 70.981 68.868 0.029 0.000 1.097 118 T HN 0.138 nan 8.240 nan 0.000 0.532 119 D N 1.246 121.687 120.400 0.069 0.000 2.383 119 D HA 0.113 4.754 4.640 0.000 0.000 0.245 119 D C 1.430 177.823 176.300 0.155 0.000 1.263 119 D CA -0.561 53.490 54.000 0.085 0.000 0.936 119 D CB 0.205 41.033 40.800 0.047 0.000 1.053 119 D HN 0.514 nan 8.370 nan 0.000 0.507 120 V N 1.510 121.550 119.914 0.210 0.000 3.461 120 V HA -0.093 4.027 4.120 0.000 0.000 0.267 120 V C 1.702 178.000 176.094 0.340 0.000 1.186 120 V CA 0.746 63.271 62.300 0.374 0.000 1.154 120 V CB -0.759 31.259 31.823 0.325 0.000 0.802 120 V HN 0.356 nan 8.190 nan 0.000 0.474 121 Q N 1.625 121.541 119.800 0.194 0.000 2.226 121 Q HA -0.013 4.327 4.340 0.000 0.000 0.204 121 Q C 2.396 178.462 176.000 0.111 0.000 0.975 121 Q CA 1.787 57.680 55.803 0.149 0.000 0.866 121 Q CB -0.519 28.275 28.738 0.093 0.000 0.915 121 Q HN 0.762 nan 8.270 nan 0.000 0.440 122 A N 0.076 122.919 122.820 0.039 0.000 2.024 122 A HA -0.176 4.144 4.320 0.000 0.000 0.220 122 A C 1.251 178.728 177.584 -0.178 0.000 1.164 122 A CA 0.974 52.940 52.037 -0.120 0.000 0.643 122 A CB -0.863 17.984 19.000 -0.255 0.000 0.806 122 A HN 0.564 nan 8.150 nan 0.000 0.451 123 W N 0.112 121.462 121.300 0.085 0.000 2.611 123 W HA 0.083 4.745 4.660 0.003 0.000 0.251 123 W C 1.494 178.058 176.519 0.075 0.000 1.265 123 W CA 0.825 58.229 57.345 0.098 0.000 1.295 123 W CB -0.143 29.394 29.460 0.129 0.000 1.129 123 W HN 0.494 nan 8.180 nan 0.000 0.630 124 I N -0.278 120.419 120.570 0.210 0.000 3.927 124 I HA 0.312 4.482 4.170 0.000 0.000 0.332 124 I C 0.929 177.090 176.117 0.073 0.000 1.485 124 I CA -0.692 60.691 61.300 0.139 0.000 1.131 124 I CB -0.614 37.467 38.000 0.136 0.000 1.092 124 I HN -0.218 nan 8.210 nan 0.000 0.410 125 R N 1.404 121.927 120.500 0.038 0.000 2.623 125 R HA 0.352 4.692 4.340 0.000 0.000 0.271 125 R C 0.909 177.217 176.300 0.013 0.000 1.043 125 R CA 0.600 56.706 56.100 0.009 0.000 1.083 125 R CB 0.204 30.487 30.300 -0.028 0.000 0.974 125 R HN 0.382 nan 8.270 nan 0.000 0.436 126 G N 1.581 110.388 108.800 0.011 0.000 2.189 126 G HA2 -0.365 3.595 3.960 0.000 0.000 0.267 126 G HA3 -0.365 3.595 3.960 0.000 0.000 0.267 126 G C 0.794 175.704 174.900 0.017 0.000 0.975 126 G CA 0.351 45.457 45.100 0.011 0.000 0.644 126 G HN 0.726 nan 8.290 nan 0.000 0.537 127 c N 0.055 118.671 118.600 0.025 0.000 2.450 127 c HA 0.243 4.813 4.570 0.000 0.000 0.279 127 c C 1.792 175.894 174.090 0.021 0.000 1.335 127 c CA 0.578 56.922 56.329 0.026 0.000 1.749 127 c CB -0.627 41.905 42.510 0.036 0.000 1.963 127 c HN 0.695 nan 8.230 nan 0.000 0.501 128 R N 0.045 120.557 120.500 0.021 0.000 3.264 128 R HA -0.159 4.181 4.340 0.000 0.000 0.251 128 R C -0.229 176.081 176.300 0.016 0.000 0.971 128 R CA 0.275 56.385 56.100 0.016 0.000 0.658 128 R CB -2.132 28.175 30.300 0.012 0.000 1.095 128 R HN 0.578 nan 8.270 nan 0.000 0.443 129 L N 0.000 121.235 121.223 0.020 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.851 54.840 0.019 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502