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 2d4i_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 0.000 176.595 176.600 -0.008 0.000 0.988 1 K CA 0.000 56.248 56.287 -0.064 0.000 0.838 1 K CB 0.000 32.388 32.500 -0.187 0.000 1.064 2 V N 4.944 124.842 119.914 -0.027 0.000 2.334 2 V HA 0.441 4.558 4.120 -0.005 0.000 0.281 2 V C -0.436 175.678 176.094 0.033 0.000 1.016 2 V CA -0.602 61.746 62.300 0.080 0.000 0.832 2 V CB 0.567 32.443 31.823 0.088 0.000 0.999 2 V HN 0.567 nan 8.190 nan 0.000 0.439 3 F N 2.633 122.609 119.950 0.044 0.000 2.418 3 F HA 0.543 5.067 4.527 -0.005 0.000 0.341 3 F C 1.370 177.131 175.800 -0.064 0.000 1.120 3 F CA 0.506 58.476 58.000 -0.049 0.000 1.232 3 F CB 0.843 39.751 39.000 -0.155 0.000 1.175 3 F HN 0.561 nan 8.300 nan 0.000 0.569 4 G N 2.098 110.953 108.800 0.093 0.000 2.569 4 G HA2 0.144 4.101 3.960 -0.005 0.000 0.249 4 G HA3 0.144 4.101 3.960 -0.005 0.000 0.249 4 G C 0.827 175.641 174.900 -0.142 0.000 1.216 4 G CA -0.530 44.590 45.100 0.033 0.000 0.845 4 G HN 0.805 nan 8.290 nan 0.000 0.568 5 R N 0.059 120.483 120.500 -0.128 0.000 2.080 5 R HA -0.126 4.211 4.340 -0.005 0.000 0.236 5 R C 2.388 178.579 176.300 -0.181 0.000 1.137 5 R CA 2.174 58.111 56.100 -0.272 0.000 0.943 5 R CB -0.621 29.745 30.300 0.110 0.000 0.846 5 R HN 0.542 nan 8.270 nan 0.000 0.431 6 c N 0.555 119.125 118.600 -0.050 0.000 2.450 6 c HA -0.004 4.563 4.570 -0.005 0.000 0.279 6 c C 2.478 176.552 174.090 -0.026 0.000 1.335 6 c CA 0.553 56.868 56.329 -0.022 0.000 1.749 6 c CB -0.726 41.789 42.510 0.008 0.000 1.963 6 c HN 0.651 nan 8.230 nan 0.000 0.501 7 E N 0.731 120.929 120.200 -0.003 0.000 2.058 7 E HA -0.265 4.082 4.350 -0.005 0.000 0.194 7 E C 2.038 178.678 176.600 0.066 0.000 0.997 7 E CA 1.301 57.747 56.400 0.077 0.000 0.801 7 E CB -0.193 29.594 29.700 0.146 0.000 0.746 7 E HN 0.501 nan 8.360 nan 0.000 0.450 8 L N 0.782 121.948 121.223 -0.095 0.000 2.056 8 L HA -0.063 4.274 4.340 -0.005 0.000 0.207 8 L C 2.274 178.975 176.870 -0.283 0.000 1.078 8 L CA 2.114 56.695 54.840 -0.432 0.000 0.749 8 L CB -0.745 40.888 42.059 -0.711 0.000 0.901 8 L HN 0.184 nan 8.230 nan 0.000 0.433 9 A N -0.402 122.311 122.820 -0.178 0.000 1.908 9 A HA -0.169 4.148 4.320 -0.005 0.000 0.218 9 A C 2.451 179.998 177.584 -0.062 0.000 1.181 9 A CA 2.009 53.995 52.037 -0.085 0.000 0.627 9 A CB -1.203 17.785 19.000 -0.021 0.000 0.818 9 A HN 0.572 nan 8.150 nan 0.000 0.445 10 A N -0.377 122.417 122.820 -0.044 0.000 1.930 10 A HA 0.206 4.524 4.320 -0.005 0.000 0.217 10 A C 2.482 180.048 177.584 -0.029 0.000 1.175 10 A CA 1.967 53.989 52.037 -0.024 0.000 0.627 10 A CB -0.918 18.081 19.000 -0.003 0.000 0.815 10 A HN 1.045 nan 8.150 nan 0.000 0.443 11 A N -0.541 122.260 122.820 -0.031 0.000 1.898 11 A HA -0.078 4.240 4.320 -0.005 0.000 0.216 11 A C 2.240 179.837 177.584 0.021 0.000 1.181 11 A CA 1.709 53.754 52.037 0.014 0.000 0.620 11 A CB -0.514 18.485 19.000 -0.002 0.000 0.819 11 A HN 0.521 nan 8.150 nan 0.000 0.442 12 M N -0.878 118.660 119.600 -0.103 0.000 2.117 12 M HA -0.142 4.336 4.480 -0.005 0.000 0.262 12 M C 2.266 178.497 176.300 -0.116 0.000 1.065 12 M CA 1.986 57.198 55.300 -0.147 0.000 1.114 12 M CB -0.273 32.204 32.600 -0.206 0.000 1.361 12 M HN 0.469 nan 8.290 nan 0.000 0.408 13 K N 0.476 120.829 120.400 -0.078 0.000 2.057 13 K HA -0.177 4.140 4.320 -0.005 0.000 0.207 13 K C 2.123 178.676 176.600 -0.079 0.000 1.049 13 K CA 1.354 57.604 56.287 -0.062 0.000 0.931 13 K CB -0.082 32.399 32.500 -0.031 0.000 0.714 13 K HN 0.132 nan 8.250 nan 0.000 0.440 14 R N -0.310 120.132 120.500 -0.097 0.000 2.117 14 R HA -0.164 4.173 4.340 -0.005 0.000 0.243 14 R C 1.132 177.266 176.300 -0.278 0.000 1.143 14 R CA 1.965 57.953 56.100 -0.186 0.000 0.968 14 R CB -0.178 29.986 30.300 -0.226 0.000 0.863 14 R HN 0.407 nan 8.270 nan 0.000 0.444 15 H N -1.799 117.187 119.070 -0.139 0.000 2.536 15 H HA 0.206 4.759 4.556 -0.005 0.000 0.276 15 H C 0.728 175.924 175.328 -0.220 0.000 1.019 15 H CA 0.564 56.507 56.048 -0.175 0.000 1.159 15 H CB 0.846 30.481 29.762 -0.211 0.000 1.373 15 H HN 0.531 nan 8.280 nan 0.000 0.584 16 G N 0.566 109.300 108.800 -0.109 0.000 2.137 16 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.237 16 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.237 16 G C 0.828 175.626 174.900 -0.170 0.000 1.002 16 G CA 0.366 45.402 45.100 -0.107 0.000 0.702 16 G HN 0.448 nan 8.290 nan 0.000 0.515 17 L N -0.225 120.825 121.223 -0.290 0.000 2.446 17 L HA 0.184 4.522 4.340 -0.005 0.000 0.219 17 L C 1.252 178.036 176.870 -0.144 0.000 1.116 17 L CA 0.161 54.701 54.840 -0.500 0.000 0.844 17 L CB 0.047 41.480 42.059 -1.043 0.000 0.970 17 L HN 0.233 nan 8.230 nan 0.000 0.457 18 D N 1.310 121.705 120.400 -0.009 0.000 2.382 18 D HA -0.023 4.614 4.640 -0.005 0.000 0.259 18 D C 0.431 176.833 176.300 0.171 0.000 1.224 18 D CA 0.484 54.555 54.000 0.119 0.000 0.894 18 D CB -0.049 40.798 40.800 0.078 0.000 1.127 18 D HN 0.185 nan 8.370 nan 0.000 0.487 19 N N 1.686 120.539 118.700 0.255 0.000 2.800 19 N HA -0.320 4.417 4.740 -0.005 0.000 0.250 19 N C -0.732 174.916 175.510 0.230 0.000 1.078 19 N CA 0.146 53.324 53.050 0.212 0.000 0.804 19 N CB -1.558 36.996 38.487 0.112 0.000 1.135 19 N HN 0.476 nan 8.380 nan 0.000 0.565 20 Y N 2.242 122.667 120.300 0.209 0.000 2.650 20 Y HA 0.028 4.575 4.550 -0.005 0.000 0.331 20 Y C 1.031 177.112 175.900 0.301 0.000 1.165 20 Y CA 0.271 58.480 58.100 0.181 0.000 1.473 20 Y CB 0.381 38.877 38.460 0.059 0.000 1.224 20 Y HN 0.026 nan 8.280 nan 0.000 0.533 21 R N 4.006 124.322 120.500 -0.307 0.000 3.627 21 R HA -0.211 4.127 4.340 -0.005 0.000 0.281 21 R C 0.960 177.199 176.300 -0.102 0.000 1.140 21 R CA 0.989 57.000 56.100 -0.149 0.000 0.761 21 R CB -2.219 28.087 30.300 0.009 0.000 1.181 21 R HN 1.439 nan 8.270 nan 0.000 0.472 22 G N -1.455 107.289 108.800 -0.093 0.000 2.148 22 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.254 22 G HA3 -0.366 3.591 3.960 -0.005 0.000 0.254 22 G C -0.333 174.433 174.900 -0.223 0.000 0.981 22 G CA 0.472 45.472 45.100 -0.168 0.000 0.670 22 G HN 0.374 nan 8.290 nan 0.000 0.528 23 Y N 2.060 122.438 120.300 0.130 0.000 2.385 23 Y HA 0.540 5.088 4.550 -0.005 0.000 0.341 23 Y C 1.171 177.211 175.900 0.233 0.000 0.965 23 Y CA -0.459 57.703 58.100 0.103 0.000 1.180 23 Y CB 1.181 39.590 38.460 -0.084 0.000 1.139 23 Y HN 0.392 nan 8.280 nan 0.000 0.502 24 S N 2.375 118.247 115.700 0.287 0.000 2.576 24 S HA -0.023 4.445 4.470 -0.005 0.000 0.272 24 S C 1.195 176.009 174.600 0.358 0.000 1.352 24 S CA -0.699 57.662 58.200 0.268 0.000 1.021 24 S CB 0.733 64.047 63.200 0.191 0.000 0.887 24 S HN 0.758 nan 8.310 nan 0.000 0.542 25 L N 2.910 124.318 121.223 0.308 0.000 2.081 25 L HA 0.065 4.403 4.340 -0.005 0.000 0.212 25 L C 2.452 179.494 176.870 0.286 0.000 1.080 25 L CA 2.482 57.510 54.840 0.314 0.000 0.754 25 L CB -1.558 40.607 42.059 0.176 0.000 0.893 25 L HN 1.012 nan 8.230 nan 0.000 0.433 26 G N -0.834 108.115 108.800 0.248 0.000 2.442 26 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.219 26 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.219 26 G C 1.515 176.545 174.900 0.218 0.000 1.141 26 G CA 0.856 46.122 45.100 0.276 0.000 0.763 26 G HN 0.480 nan 8.290 nan 0.000 0.554 27 N N 0.249 119.053 118.700 0.174 0.000 2.104 27 N HA -0.130 4.608 4.740 -0.005 0.000 0.190 27 N C 1.982 177.397 175.510 -0.158 0.000 1.024 27 N CA 1.346 54.441 53.050 0.074 0.000 0.853 27 N CB -0.307 38.161 38.487 -0.032 0.000 1.008 27 N HN 0.609 nan 8.380 nan 0.000 0.424 28 W N 0.995 122.249 121.300 -0.076 0.000 2.381 28 W HA -0.023 4.634 4.660 -0.005 0.000 0.301 28 W C 2.367 178.767 176.519 -0.198 0.000 1.205 28 W CA 0.077 57.289 57.345 -0.222 0.000 1.285 28 W CB -0.706 28.626 29.460 -0.213 0.000 1.133 28 W HN -0.189 nan 8.180 nan 0.000 0.521 29 V N -0.505 119.465 119.914 0.093 0.000 2.358 29 V HA -0.317 3.800 4.120 -0.005 0.000 0.246 29 V C 2.161 178.146 176.094 -0.183 0.000 1.047 29 V CA 1.679 63.995 62.300 0.027 0.000 1.035 29 V CB -1.192 30.701 31.823 0.117 0.000 0.658 29 V HN 0.415 nan 8.190 nan 0.000 0.452 30 c N 0.459 118.802 118.600 -0.429 0.000 2.429 30 c HA -0.115 4.452 4.570 -0.005 0.000 0.277 30 c C 3.098 176.951 174.090 -0.394 0.000 1.262 30 c CA 0.902 56.694 56.329 -0.896 0.000 1.733 30 c CB -1.198 40.901 42.510 -0.685 0.000 2.010 30 c HN 0.584 nan 8.230 nan 0.000 0.483 31 A N 0.451 123.179 122.820 -0.152 0.000 1.883 31 A HA 0.050 4.367 4.320 -0.005 0.000 0.217 31 A C 2.498 179.984 177.584 -0.163 0.000 1.186 31 A CA 2.418 54.392 52.037 -0.105 0.000 0.624 31 A CB -1.292 17.505 19.000 -0.339 0.000 0.822 31 A HN 0.864 nan 8.150 nan 0.000 0.444 32 A N -0.263 122.460 122.820 -0.160 0.000 1.933 32 A HA -0.165 4.153 4.320 -0.005 0.000 0.218 32 A C 2.057 179.521 177.584 -0.200 0.000 1.175 32 A CA 2.433 54.425 52.037 -0.075 0.000 0.628 32 A CB -0.426 18.613 19.000 0.066 0.000 0.814 32 A HN 0.490 nan 8.150 nan 0.000 0.444 33 K N -0.658 119.449 120.400 -0.489 0.000 2.032 33 K HA -0.115 4.202 4.320 -0.005 0.000 0.209 33 K C 1.190 177.283 176.600 -0.844 0.000 1.048 33 K CA 1.931 57.528 56.287 -1.149 0.000 0.927 33 K CB -0.557 30.994 32.500 -1.582 0.000 0.712 33 K HN 0.388 nan 8.250 nan 0.000 0.441 34 F N 0.804 120.565 119.950 -0.316 0.000 2.698 34 F HA 0.187 4.711 4.527 -0.005 0.000 0.295 34 F C 1.993 177.733 175.800 -0.100 0.000 1.124 34 F CA 0.300 58.189 58.000 -0.185 0.000 1.426 34 F CB 0.094 39.002 39.000 -0.154 0.000 1.120 34 F HN 0.038 nan 8.300 nan 0.000 0.583 35 E N -0.130 120.096 120.200 0.044 0.000 2.051 35 E HA -0.074 4.273 4.350 -0.005 0.000 0.189 35 E C 1.939 178.556 176.600 0.029 0.000 0.979 35 E CA 1.696 58.137 56.400 0.068 0.000 0.803 35 E CB -0.279 29.471 29.700 0.083 0.000 0.761 35 E HN 0.389 nan 8.360 nan 0.000 0.451 36 S N -0.865 114.818 115.700 -0.028 0.000 2.787 36 S HA 0.097 4.564 4.470 -0.005 0.000 0.255 36 S C 0.437 175.002 174.600 -0.059 0.000 1.051 36 S CA 0.038 58.233 58.200 -0.010 0.000 1.124 36 S CB 0.233 63.457 63.200 0.040 0.000 1.104 36 S HN 0.039 nan 8.310 nan 0.000 0.623 37 N N 1.343 119.917 118.700 -0.210 0.000 2.727 37 N HA -0.213 4.524 4.740 -0.005 0.000 0.249 37 N C -0.528 174.875 175.510 -0.178 0.000 1.048 37 N CA 0.885 53.728 53.050 -0.345 0.000 0.714 37 N CB -2.282 36.100 38.487 -0.175 0.000 0.959 37 N HN 0.553 nan 8.380 nan 0.000 0.544 38 F N -3.716 116.219 119.950 -0.026 0.000 3.034 38 F HA -0.274 4.250 4.527 -0.005 0.000 0.286 38 F C 0.809 176.678 175.800 0.115 0.000 0.804 38 F CA 0.672 58.694 58.000 0.036 0.000 1.161 38 F CB -2.108 36.932 39.000 0.068 0.000 1.317 38 F HN 0.402 nan 8.300 nan 0.000 0.453 39 N N 0.835 119.665 118.700 0.217 0.000 2.457 39 N HA 0.285 5.022 4.740 -0.005 0.000 0.250 39 N C 1.192 176.797 175.510 0.158 0.000 0.982 39 N CA 0.566 53.718 53.050 0.169 0.000 0.941 39 N CB 1.219 39.765 38.487 0.099 0.000 1.120 39 N HN 0.200 nan 8.380 nan 0.000 0.505 40 T N 0.759 115.423 114.554 0.183 0.000 2.929 40 T HA -0.140 4.207 4.350 -0.005 0.000 0.271 40 T C 0.963 175.735 174.700 0.121 0.000 1.085 40 T CA 1.245 63.441 62.100 0.161 0.000 1.125 40 T CB -0.060 68.915 68.868 0.179 0.000 0.874 40 T HN 0.575 nan 8.240 nan 0.000 0.494 41 Q N 0.728 120.589 119.800 0.101 0.000 2.360 41 Q HA 0.462 4.800 4.340 -0.005 0.000 0.202 41 Q C 0.824 176.872 176.000 0.081 0.000 0.915 41 Q CA -0.164 55.692 55.803 0.089 0.000 0.943 41 Q CB 0.231 29.010 28.738 0.068 0.000 1.064 41 Q HN 0.704 nan 8.270 nan 0.000 0.511 42 A N 1.928 124.795 122.820 0.077 0.000 2.511 42 A HA 0.264 4.582 4.320 -0.005 0.000 0.242 42 A C 0.448 178.047 177.584 0.026 0.000 1.069 42 A CA 0.388 52.454 52.037 0.049 0.000 0.763 42 A CB 0.147 19.175 19.000 0.048 0.000 1.001 42 A HN 0.226 nan 8.150 nan 0.000 0.498 43 T N -0.181 114.358 114.554 -0.024 0.000 2.912 43 T HA 0.620 4.967 4.350 -0.005 0.000 0.299 43 T C -0.939 173.695 174.700 -0.111 0.000 1.052 43 T CA -0.820 61.204 62.100 -0.127 0.000 0.996 43 T CB 1.455 70.220 68.868 -0.172 0.000 1.070 43 T HN 0.754 nan 8.240 nan 0.000 0.465 44 N N 0.783 119.388 118.700 -0.160 0.000 2.454 44 N HA 0.381 5.119 4.740 -0.005 0.000 0.291 44 N C -0.954 174.487 175.510 -0.115 0.000 1.079 44 N CA -0.700 52.293 53.050 -0.096 0.000 0.893 44 N CB 1.546 40.008 38.487 -0.042 0.000 1.512 44 N HN 0.499 nan 8.380 nan 0.000 0.497 45 R N 2.467 122.919 120.500 -0.079 0.000 2.308 45 R HA 0.352 4.689 4.340 -0.005 0.000 0.305 45 R C -0.764 175.519 176.300 -0.030 0.000 1.053 45 R CA -0.235 55.828 56.100 -0.063 0.000 0.957 45 R CB 0.098 30.372 30.300 -0.043 0.000 1.022 45 R HN 0.756 nan 8.270 nan 0.000 0.461 46 N N -0.636 118.053 118.700 -0.018 0.000 2.482 46 N HA 0.112 4.849 4.740 -0.005 0.000 0.279 46 N C 1.090 176.601 175.510 0.001 0.000 1.182 46 N CA -0.351 52.700 53.050 0.001 0.000 0.969 46 N CB 1.214 39.712 38.487 0.017 0.000 1.201 46 N HN 0.484 nan 8.380 nan 0.000 0.523 47 T N -2.982 111.575 114.554 0.006 0.000 2.962 47 T HA -0.154 4.193 4.350 -0.005 0.000 0.270 47 T C 0.953 175.655 174.700 0.003 0.000 1.088 47 T CA 0.991 63.094 62.100 0.004 0.000 1.127 47 T CB -0.331 68.541 68.868 0.007 0.000 0.883 47 T HN 0.662 nan 8.240 nan 0.000 0.493 48 D N 0.973 121.377 120.400 0.006 0.000 2.349 48 D HA 0.230 4.868 4.640 -0.005 0.000 0.224 48 D C 1.655 177.949 176.300 -0.011 0.000 1.029 48 D CA 0.553 54.554 54.000 0.001 0.000 0.879 48 D CB -0.748 40.059 40.800 0.011 0.000 0.906 48 D HN 0.588 nan 8.370 nan 0.000 0.528 49 G N -0.119 108.676 108.800 -0.009 0.000 2.195 49 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.246 49 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.246 49 G C 0.435 175.330 174.900 -0.010 0.000 0.984 49 G CA 0.389 45.482 45.100 -0.013 0.000 0.633 49 G HN 0.848 nan 8.290 nan 0.000 0.525 50 S N -0.394 115.302 115.700 -0.007 0.000 2.669 50 S HA 0.801 5.268 4.470 -0.005 0.000 0.270 50 S C -0.086 174.523 174.600 0.017 0.000 1.225 50 S CA 0.608 58.815 58.200 0.013 0.000 0.991 50 S CB 2.228 65.435 63.200 0.012 0.000 0.987 50 S HN 0.704 nan 8.310 nan 0.000 0.552 51 T N 1.460 116.034 114.554 0.033 0.000 2.893 51 T HA 0.479 4.826 4.350 -0.005 0.000 0.293 51 T C -1.692 172.938 174.700 -0.116 0.000 1.027 51 T CA -0.726 61.306 62.100 -0.114 0.000 0.988 51 T CB 1.431 70.142 68.868 -0.262 0.000 1.043 51 T HN 0.629 nan 8.240 nan 0.000 0.461 52 D N 1.604 121.886 120.400 -0.196 0.000 2.198 52 D HA 0.405 5.042 4.640 -0.005 0.000 0.245 52 D C -0.938 175.220 176.300 -0.237 0.000 1.079 52 D CA -0.009 53.950 54.000 -0.067 0.000 0.854 52 D CB 0.994 41.807 40.800 0.021 0.000 1.148 52 D HN 0.420 nan 8.370 nan 0.000 0.456 53 Y N 0.502 120.863 120.300 0.102 0.000 2.376 53 Y HA 0.509 5.056 4.550 -0.005 0.000 0.340 53 Y C 1.160 177.113 175.900 0.088 0.000 0.965 53 Y CA -0.311 57.841 58.100 0.086 0.000 1.078 53 Y CB 2.107 40.615 38.460 0.080 0.000 1.193 53 Y HN 0.644 nan 8.280 nan 0.000 0.452 54 G N 1.948 110.872 108.800 0.208 0.000 2.681 54 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.220 54 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.220 54 G C 0.557 175.528 174.900 0.119 0.000 1.353 54 G CA -0.024 45.170 45.100 0.157 0.000 0.872 54 G HN 0.806 nan 8.290 nan 0.000 0.557 55 I N -0.235 120.390 120.570 0.092 0.000 2.335 55 I HA 0.026 4.193 4.170 -0.005 0.000 0.251 55 I C 2.001 178.140 176.117 0.037 0.000 1.129 55 I CA 1.731 63.069 61.300 0.063 0.000 1.402 55 I CB -0.105 37.904 38.000 0.015 0.000 1.069 55 I HN 0.377 nan 8.210 nan 0.000 0.424 56 L N 0.279 121.539 121.223 0.061 0.000 3.014 56 L HA 0.224 4.561 4.340 -0.005 0.000 0.263 56 L C -0.023 177.022 176.870 0.292 0.000 1.207 56 L CA -0.194 54.696 54.840 0.083 0.000 1.017 56 L CB 0.213 42.280 42.059 0.013 0.000 1.360 56 L HN 0.152 nan 8.230 nan 0.000 0.560 57 Q N 1.088 121.022 119.800 0.223 0.000 2.443 57 Q HA -0.180 4.157 4.340 -0.005 0.000 0.337 57 Q C -0.206 175.950 176.000 0.260 0.000 1.401 57 Q CA 0.986 56.922 55.803 0.221 0.000 0.943 57 Q CB -1.616 27.240 28.738 0.197 0.000 1.177 57 Q HN 0.505 nan 8.270 nan 0.000 0.394 58 I N 1.009 121.740 120.570 0.269 0.000 2.474 58 I HA 0.097 4.264 4.170 -0.005 0.000 0.287 58 I C 1.213 177.529 176.117 0.331 0.000 1.048 58 I CA -0.067 61.382 61.300 0.249 0.000 1.383 58 I CB 0.681 38.802 38.000 0.203 0.000 1.412 58 I HN 0.149 nan 8.210 nan 0.000 0.531 59 N N 3.708 122.637 118.700 0.382 0.000 2.455 59 N HA 0.050 4.787 4.740 -0.005 0.000 0.280 59 N C 0.827 176.571 175.510 0.390 0.000 1.055 59 N CA -0.165 53.114 53.050 0.382 0.000 0.961 59 N CB 1.468 40.179 38.487 0.373 0.000 1.121 59 N HN 0.700 nan 8.380 nan 0.000 0.476 60 S N 3.231 119.105 115.700 0.291 0.000 2.561 60 S HA -0.051 4.416 4.470 -0.005 0.000 0.225 60 S C 1.671 176.263 174.600 -0.013 0.000 0.977 60 S CA 0.223 58.534 58.200 0.184 0.000 0.926 60 S CB 0.040 63.393 63.200 0.255 0.000 0.769 60 S HN 0.693 nan 8.310 nan 0.000 0.533 61 R N -0.208 120.221 120.500 -0.118 0.000 2.090 61 R HA 0.040 4.377 4.340 -0.005 0.000 0.228 61 R C 1.111 176.938 176.300 -0.788 0.000 1.110 61 R CA 1.702 57.484 56.100 -0.531 0.000 0.973 61 R CB -0.082 29.747 30.300 -0.785 0.000 0.869 61 R HN 0.628 nan 8.270 nan 0.000 0.440 62 W N -2.960 118.174 121.300 -0.276 0.000 2.968 62 W HA 0.257 4.915 4.660 -0.004 0.000 0.253 62 W C 1.127 177.251 176.519 -0.659 0.000 1.150 62 W CA -0.708 56.246 57.345 -0.651 0.000 1.463 62 W CB -0.093 28.685 29.460 -1.136 0.000 0.906 62 W HN -0.002 nan 8.180 nan 0.000 0.650 63 W N -0.128 121.285 121.300 0.189 0.000 2.792 63 W HA 0.262 4.921 4.660 -0.001 0.000 0.262 63 W C 0.685 177.242 176.519 0.063 0.000 1.212 63 W CA 0.065 57.486 57.345 0.126 0.000 1.433 63 W CB 0.026 29.559 29.460 0.122 0.000 1.004 63 W HN -0.313 nan 8.180 nan 0.000 0.608 64 c N -0.530 118.197 118.600 0.212 0.000 3.090 64 c HA 0.647 5.214 4.570 -0.005 0.000 0.305 64 c C -0.636 173.456 174.090 0.003 0.000 1.292 64 c CA -1.295 55.083 56.329 0.083 0.000 1.482 64 c CB 0.995 43.529 42.510 0.041 0.000 1.897 64 c HN 0.142 nan 8.230 nan 0.000 0.469 65 N N 1.126 119.803 118.700 -0.038 0.000 2.422 65 N HA 0.426 5.163 4.740 -0.005 0.000 0.266 65 N C 0.139 175.595 175.510 -0.090 0.000 1.007 65 N CA -0.056 52.961 53.050 -0.054 0.000 0.941 65 N CB 1.011 39.472 38.487 -0.043 0.000 1.115 65 N HN 0.870 nan 8.380 nan 0.000 0.492 66 D N 2.153 122.512 120.400 -0.068 0.000 2.433 66 D HA 0.180 4.817 4.640 -0.005 0.000 0.211 66 D C 1.051 177.341 176.300 -0.016 0.000 1.114 66 D CA 0.186 54.148 54.000 -0.063 0.000 0.837 66 D CB -0.419 40.379 40.800 -0.003 0.000 0.984 66 D HN 0.661 nan 8.370 nan 0.000 0.505 67 G N 2.073 110.858 108.800 -0.024 0.000 2.175 67 G HA2 -0.391 3.566 3.960 -0.005 0.000 0.265 67 G HA3 -0.391 3.566 3.960 -0.005 0.000 0.265 67 G C 0.866 175.760 174.900 -0.011 0.000 0.979 67 G CA 0.654 45.742 45.100 -0.020 0.000 0.663 67 G HN 0.656 nan 8.290 nan 0.000 0.533 68 R N -1.219 119.280 120.500 -0.000 0.000 2.590 68 R HA 0.384 4.722 4.340 -0.005 0.000 0.410 68 R C -0.321 175.974 176.300 -0.008 0.000 1.010 68 R CA 0.167 56.268 56.100 0.002 0.000 1.155 68 R CB 0.106 30.419 30.300 0.022 0.000 1.455 68 R HN 0.168 nan 8.270 nan 0.000 0.567 69 T N 3.278 117.816 114.554 -0.027 0.000 2.788 69 T HA 0.379 4.726 4.350 -0.005 0.000 0.296 69 T C -2.612 172.032 174.700 -0.093 0.000 1.009 69 T CA -1.662 60.405 62.100 -0.055 0.000 0.949 69 T CB 1.850 70.683 68.868 -0.060 0.000 0.946 69 T HN 0.000 nan 8.240 nan 0.000 0.453 70 P HA 0.313 nan 4.420 nan 0.000 0.268 70 P C 0.965 178.171 177.300 -0.158 0.000 1.204 70 P CA 0.475 63.515 63.100 -0.101 0.000 0.768 70 P CB 0.378 32.032 31.700 -0.077 0.000 0.842 71 G N 1.509 110.213 108.800 -0.159 0.000 2.176 71 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.252 71 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.252 71 G C 0.212 174.914 174.900 -0.329 0.000 1.024 71 G CA 0.194 45.167 45.100 -0.212 0.000 0.755 71 G HN 0.798 nan 8.290 nan 0.000 0.507 72 S N -1.403 114.134 115.700 -0.272 0.000 2.616 72 S HA 0.816 5.283 4.470 -0.005 0.000 0.277 72 S C 0.780 175.236 174.600 -0.240 0.000 1.234 72 S CA -0.698 57.308 58.200 -0.323 0.000 1.028 72 S CB 2.409 65.476 63.200 -0.223 0.000 0.988 72 S HN 0.170 nan 8.310 nan 0.000 0.522 73 R N 0.758 121.110 120.500 -0.247 0.000 2.572 73 R HA 0.276 4.613 4.340 -0.005 0.000 0.370 73 R C -0.067 176.181 176.300 -0.086 0.000 1.005 73 R CA -0.440 55.575 56.100 -0.141 0.000 1.146 73 R CB -1.358 28.886 30.300 -0.094 0.000 1.390 73 R HN 0.887 nan 8.270 nan 0.000 0.553 74 N N 1.475 120.132 118.700 -0.071 0.000 2.759 74 N HA -0.218 4.519 4.740 -0.005 0.000 0.277 74 N C 0.454 175.984 175.510 0.033 0.000 0.982 74 N CA 0.290 53.336 53.050 -0.007 0.000 0.833 74 N CB -0.728 37.755 38.487 -0.008 0.000 0.927 74 N HN 0.389 nan 8.380 nan 0.000 0.573 75 L N -1.032 120.219 121.223 0.047 0.000 2.395 75 L HA -0.065 4.272 4.340 -0.005 0.000 0.218 75 L C 1.751 178.760 176.870 0.231 0.000 1.130 75 L CA 0.609 55.511 54.840 0.105 0.000 0.826 75 L CB -0.033 42.020 42.059 -0.011 0.000 0.941 75 L HN 0.474 nan 8.230 nan 0.000 0.451 76 c N -0.225 118.545 118.600 0.283 0.000 2.626 76 c HA 0.133 4.701 4.570 -0.005 0.000 0.266 76 c C 1.328 175.486 174.090 0.113 0.000 1.317 76 c CA -0.436 56.017 56.329 0.207 0.000 1.716 76 c CB -1.574 41.066 42.510 0.217 0.000 1.819 76 c HN 0.712 nan 8.230 nan 0.000 0.578 77 N N 1.112 119.865 118.700 0.089 0.000 2.738 77 N HA -0.199 4.538 4.740 -0.005 0.000 0.249 77 N C -0.627 174.903 175.510 0.033 0.000 1.047 77 N CA 1.092 54.171 53.050 0.049 0.000 0.707 77 N CB -1.396 37.117 38.487 0.043 0.000 0.937 77 N HN 0.750 nan 8.380 nan 0.000 0.545 78 I N -3.870 116.718 120.570 0.031 0.000 2.913 78 I HA 0.706 4.873 4.170 -0.005 0.000 0.302 78 I C -2.620 173.486 176.117 -0.018 0.000 1.246 78 I CA -2.308 58.996 61.300 0.007 0.000 1.010 78 I CB 2.505 40.511 38.000 0.010 0.000 1.259 78 I HN -0.222 nan 8.210 nan 0.000 0.434 79 P HA 0.142 nan 4.420 nan 0.000 0.271 79 P C 0.453 177.673 177.300 -0.134 0.000 1.216 79 P CA -0.218 62.835 63.100 -0.080 0.000 0.776 79 P CB 1.146 32.806 31.700 -0.066 0.000 0.881 80 c N 1.468 119.916 118.600 -0.253 0.000 2.410 80 c HA -0.124 4.443 4.570 -0.005 0.000 0.281 80 c C 2.905 176.738 174.090 -0.428 0.000 1.318 80 c CA 1.695 57.724 56.329 -0.500 0.000 1.776 80 c CB -1.917 39.900 42.510 -1.154 0.000 1.942 80 c HN 0.711 nan 8.230 nan 0.000 0.508 81 S N 1.868 117.412 115.700 -0.260 0.000 2.419 81 S HA -0.084 4.383 4.470 -0.005 0.000 0.233 81 S C 1.906 176.473 174.600 -0.055 0.000 1.016 81 S CA 1.270 59.401 58.200 -0.115 0.000 0.974 81 S CB -0.472 62.691 63.200 -0.061 0.000 0.786 81 S HN 0.642 nan 8.310 nan 0.000 0.492 82 A N 1.642 124.426 122.820 -0.060 0.000 2.067 82 A HA 0.246 4.563 4.320 -0.005 0.000 0.219 82 A C 2.086 179.664 177.584 -0.009 0.000 1.158 82 A CA 0.936 52.957 52.037 -0.026 0.000 0.661 82 A CB -0.702 18.283 19.000 -0.025 0.000 0.801 82 A HN 0.591 nan 8.150 nan 0.000 0.452 83 L N -0.841 120.376 121.223 -0.009 0.000 2.599 83 L HA 0.110 4.447 4.340 -0.005 0.000 0.230 83 L C 1.190 178.108 176.870 0.080 0.000 1.141 83 L CA 0.148 55.011 54.840 0.038 0.000 0.877 83 L CB -0.146 41.956 42.059 0.072 0.000 1.009 83 L HN 0.325 nan 8.230 nan 0.000 0.447 84 L N -0.628 120.640 121.223 0.074 0.000 2.700 84 L HA 0.142 4.479 4.340 -0.005 0.000 0.234 84 L C 1.218 178.131 176.870 0.071 0.000 1.156 84 L CA -0.279 54.619 54.840 0.098 0.000 0.946 84 L CB -0.033 42.095 42.059 0.114 0.000 1.216 84 L HN 0.224 nan 8.230 nan 0.000 0.493 85 S N -1.841 113.891 115.700 0.055 0.000 2.593 85 S HA 0.137 4.604 4.470 -0.005 0.000 0.269 85 S C 1.272 175.913 174.600 0.069 0.000 1.334 85 S CA -0.457 57.771 58.200 0.046 0.000 1.015 85 S CB 1.712 64.929 63.200 0.029 0.000 0.912 85 S HN 0.099 nan 8.310 nan 0.000 0.541 86 S N 0.548 116.279 115.700 0.052 0.000 2.402 86 S HA -0.066 4.401 4.470 -0.005 0.000 0.229 86 S C 0.615 175.285 174.600 0.116 0.000 1.021 86 S CA 1.247 59.480 58.200 0.054 0.000 0.974 86 S CB -0.576 62.620 63.200 -0.006 0.000 0.800 86 S HN 0.921 nan 8.310 nan 0.000 0.484 87 D N 1.435 121.884 120.400 0.081 0.000 2.343 87 D HA 0.091 4.729 4.640 -0.005 0.000 0.255 87 D C 1.035 177.354 176.300 0.032 0.000 1.187 87 D CA -0.298 53.749 54.000 0.080 0.000 0.875 87 D CB 0.372 41.200 40.800 0.046 0.000 1.136 87 D HN 0.350 nan 8.370 nan 0.000 0.469 88 I N 0.795 121.353 120.570 -0.019 0.000 3.564 88 I HA -0.010 4.157 4.170 -0.005 0.000 0.294 88 I C 1.241 177.166 176.117 -0.320 0.000 1.289 88 I CA -0.118 61.083 61.300 -0.165 0.000 1.325 88 I CB -0.259 37.583 38.000 -0.262 0.000 1.039 88 I HN 0.162 nan 8.210 nan 0.000 0.474 89 T N 1.985 116.340 114.554 -0.331 0.000 2.635 89 T HA -0.245 4.103 4.350 -0.005 0.000 0.267 89 T C 2.145 176.719 174.700 -0.210 0.000 1.040 89 T CA 2.269 64.159 62.100 -0.351 0.000 1.156 89 T CB -0.341 68.470 68.868 -0.095 0.000 0.863 89 T HN 0.650 nan 8.240 nan 0.000 0.430 90 A N 1.043 123.792 122.820 -0.117 0.000 1.902 90 A HA -0.090 4.227 4.320 -0.005 0.000 0.217 90 A C 2.638 180.172 177.584 -0.084 0.000 1.181 90 A CA 2.018 54.010 52.037 -0.074 0.000 0.623 90 A CB -0.883 18.096 19.000 -0.035 0.000 0.818 90 A HN 0.443 nan 8.150 nan 0.000 0.443 91 S N -0.500 115.143 115.700 -0.095 0.000 2.368 91 S HA -0.134 4.333 4.470 -0.005 0.000 0.225 91 S C 1.903 176.415 174.600 -0.147 0.000 1.030 91 S CA 1.487 59.637 58.200 -0.083 0.000 0.999 91 S CB -0.438 62.722 63.200 -0.066 0.000 0.844 91 S HN 0.349 nan 8.310 nan 0.000 0.459 92 V N 2.723 122.486 119.914 -0.252 0.000 2.358 92 V HA -0.145 3.972 4.120 -0.005 0.000 0.246 92 V C 2.098 178.019 176.094 -0.289 0.000 1.047 92 V CA 1.539 63.636 62.300 -0.339 0.000 1.035 92 V CB -0.799 30.755 31.823 -0.449 0.000 0.658 92 V HN 0.394 nan 8.190 nan 0.000 0.452 93 N N -0.627 117.946 118.700 -0.212 0.000 2.166 93 N HA -0.175 4.563 4.740 -0.005 0.000 0.186 93 N C 1.807 177.249 175.510 -0.113 0.000 1.019 93 N CA 1.723 54.682 53.050 -0.152 0.000 0.856 93 N CB -0.797 37.635 38.487 -0.091 0.000 0.993 93 N HN 0.552 nan 8.380 nan 0.000 0.426 94 c N 0.508 119.055 118.600 -0.088 0.000 2.457 94 c HA 0.239 4.806 4.570 -0.005 0.000 0.278 94 c C 2.679 176.693 174.090 -0.126 0.000 1.309 94 c CA 0.783 57.072 56.329 -0.067 0.000 1.735 94 c CB -1.200 41.300 42.510 -0.017 0.000 1.992 94 c HN 0.456 nan 8.230 nan 0.000 0.493 95 A N 0.420 123.194 122.820 -0.077 0.000 1.933 95 A HA -0.179 4.138 4.320 -0.005 0.000 0.218 95 A C 2.193 179.801 177.584 0.041 0.000 1.175 95 A CA 1.734 53.818 52.037 0.077 0.000 0.628 95 A CB -0.564 18.468 19.000 0.054 0.000 0.814 95 A HN 0.754 nan 8.150 nan 0.000 0.444 96 K N -0.455 119.849 120.400 -0.159 0.000 2.147 96 K HA -0.160 4.157 4.320 -0.005 0.000 0.205 96 K C 2.152 178.792 176.600 0.067 0.000 1.049 96 K CA 1.603 57.801 56.287 -0.147 0.000 0.936 96 K CB -0.114 32.141 32.500 -0.410 0.000 0.722 96 K HN 0.516 nan 8.250 nan 0.000 0.446 97 K N 1.202 121.593 120.400 -0.015 0.000 2.057 97 K HA -0.072 4.245 4.320 -0.005 0.000 0.206 97 K C 1.982 178.521 176.600 -0.102 0.000 1.050 97 K CA 1.002 57.291 56.287 0.003 0.000 0.935 97 K CB 0.026 32.545 32.500 0.032 0.000 0.715 97 K HN 0.025 nan 8.250 nan 0.000 0.439 98 I N 0.321 120.683 120.570 -0.347 0.000 2.226 98 I HA -0.231 3.936 4.170 -0.005 0.000 0.245 98 I C 2.216 178.211 176.117 -0.203 0.000 1.100 98 I CA 0.769 61.722 61.300 -0.578 0.000 1.374 98 I CB -0.137 37.310 38.000 -0.921 0.000 1.057 98 I HN 0.045 nan 8.210 nan 0.000 0.413 99 V N -0.167 119.791 119.914 0.074 0.000 2.913 99 V HA -0.160 3.957 4.120 -0.005 0.000 0.260 99 V C 1.988 178.179 176.094 0.162 0.000 1.098 99 V CA 1.830 64.246 62.300 0.193 0.000 1.121 99 V CB -0.086 32.022 31.823 0.475 0.000 0.714 99 V HN 0.361 nan 8.190 nan 0.000 0.487 100 S N -0.572 115.216 115.700 0.147 0.000 2.575 100 S HA 0.034 4.501 4.470 -0.005 0.000 0.215 100 S C 1.123 175.773 174.600 0.082 0.000 0.966 100 S CA 0.456 58.730 58.200 0.123 0.000 0.911 100 S CB -0.052 63.237 63.200 0.148 0.000 0.780 100 S HN 0.666 nan 8.310 nan 0.000 0.514 101 D N 0.853 121.289 120.400 0.060 0.000 2.336 101 D HA 0.285 4.923 4.640 -0.005 0.000 0.228 101 D C 1.244 177.561 176.300 0.030 0.000 1.120 101 D CA 0.476 54.520 54.000 0.072 0.000 0.839 101 D CB -0.230 40.658 40.800 0.147 0.000 0.932 101 D HN 0.385 nan 8.370 nan 0.000 0.509 102 G N 0.498 109.313 108.800 0.024 0.000 2.184 102 G HA2 -0.225 3.733 3.960 -0.005 0.000 0.206 102 G HA3 -0.225 3.733 3.960 -0.005 0.000 0.206 102 G C 0.778 175.683 174.900 0.009 0.000 0.995 102 G CA -0.117 44.991 45.100 0.014 0.000 0.651 102 G HN 0.348 nan 8.290 nan 0.000 0.511 103 N N 0.631 119.331 118.700 -0.001 0.000 2.160 103 N HA 0.351 5.088 4.740 -0.005 0.000 0.226 103 N C 1.538 177.056 175.510 0.013 0.000 1.256 103 N CA 1.067 54.117 53.050 0.000 0.000 0.890 103 N CB 1.179 39.644 38.487 -0.037 0.000 1.116 103 N HN 1.249 nan 8.380 nan 0.000 0.517 104 G N 2.270 111.093 108.800 0.038 0.000 2.594 104 G HA2 -0.358 3.600 3.960 -0.005 0.000 0.297 104 G HA3 -0.358 3.600 3.960 -0.005 0.000 0.297 104 G C 0.798 175.579 174.900 -0.200 0.000 1.273 104 G CA 0.517 45.652 45.100 0.058 0.000 0.974 104 G HN 0.247 nan 8.290 nan 0.000 0.552 105 M N 1.567 120.788 119.600 -0.630 0.000 2.659 105 M HA 0.046 4.523 4.480 -0.005 0.000 0.243 105 M C 1.928 177.997 176.300 -0.386 0.000 1.111 105 M CA 0.384 55.129 55.300 -0.924 0.000 1.070 105 M CB -0.310 30.808 32.600 -2.471 0.000 1.525 105 M HN 0.460 nan 8.290 nan 0.000 0.517 106 N N 1.114 119.778 118.700 -0.059 0.000 2.519 106 N HA -0.072 4.665 4.740 -0.005 0.000 0.186 106 N C 1.618 177.150 175.510 0.037 0.000 1.062 106 N CA 0.938 54.099 53.050 0.185 0.000 0.910 106 N CB -0.021 38.565 38.487 0.164 0.000 0.958 106 N HN 0.356 nan 8.380 nan 0.000 0.445 107 A N 0.368 123.092 122.820 -0.160 0.000 2.024 107 A HA -0.126 4.191 4.320 -0.005 0.000 0.220 107 A C 0.671 177.981 177.584 -0.457 0.000 1.164 107 A CA 0.686 52.478 52.037 -0.409 0.000 0.643 107 A CB -0.223 18.285 19.000 -0.821 0.000 0.806 107 A HN 0.302 nan 8.150 nan 0.000 0.451 108 W N 0.154 121.436 121.300 -0.030 0.000 2.283 108 W HA 0.402 5.060 4.660 -0.004 0.000 0.317 108 W C 0.609 177.195 176.519 0.111 0.000 1.042 108 W CA -0.900 56.461 57.345 0.026 0.000 1.348 108 W CB 1.033 30.483 29.460 -0.017 0.000 1.216 108 W HN -0.013 nan 8.180 nan 0.000 0.404 109 V N 3.561 123.605 119.914 0.216 0.000 2.332 109 V HA -0.331 3.786 4.120 -0.005 0.000 0.248 109 V C 2.277 178.461 176.094 0.150 0.000 1.055 109 V CA 2.680 65.070 62.300 0.150 0.000 1.038 109 V CB -1.061 30.815 31.823 0.089 0.000 0.651 109 V HN 0.679 nan 8.190 nan 0.000 0.450 110 A N -1.114 121.815 122.820 0.181 0.000 1.969 110 A HA -0.240 4.077 4.320 -0.005 0.000 0.218 110 A C 1.928 179.581 177.584 0.115 0.000 1.169 110 A CA 1.573 53.681 52.037 0.118 0.000 0.635 110 A CB -0.799 18.294 19.000 0.155 0.000 0.810 110 A HN 0.755 nan 8.150 nan 0.000 0.445 111 W N 0.787 122.110 121.300 0.039 0.000 2.355 111 W HA -0.163 4.495 4.660 -0.005 0.000 0.309 111 W C 2.353 178.853 176.519 -0.032 0.000 1.206 111 W CA 1.923 59.252 57.345 -0.028 0.000 1.284 111 W CB -0.141 29.275 29.460 -0.072 0.000 1.145 111 W HN 0.262 nan 8.180 nan 0.000 0.502 112 R N 0.479 121.034 120.500 0.090 0.000 2.081 112 R HA -0.189 4.148 4.340 -0.005 0.000 0.235 112 R C 1.576 177.726 176.300 -0.249 0.000 1.131 112 R CA 1.949 57.959 56.100 -0.149 0.000 0.960 112 R CB -0.832 29.526 30.300 0.098 0.000 0.856 112 R HN 0.214 nan 8.270 nan 0.000 0.436 113 N N 0.252 118.858 118.700 -0.156 0.000 2.354 113 N HA -0.053 4.684 4.740 -0.005 0.000 0.179 113 N C 1.264 176.617 175.510 -0.263 0.000 1.021 113 N CA 1.008 53.953 53.050 -0.176 0.000 0.887 113 N CB 0.062 38.476 38.487 -0.122 0.000 0.974 113 N HN 0.296 nan 8.380 nan 0.000 0.437 114 R N -1.589 118.705 120.500 -0.344 0.000 2.453 114 R HA 0.313 4.650 4.340 -0.005 0.000 0.233 114 R C 0.913 177.007 176.300 -0.342 0.000 0.895 114 R CA 0.061 55.885 56.100 -0.460 0.000 1.028 114 R CB 0.575 30.323 30.300 -0.920 0.000 1.255 114 R HN 0.163 nan 8.270 nan 0.000 0.571 115 c N 0.156 118.504 118.600 -0.421 0.000 2.426 115 c HA 0.190 4.757 4.570 -0.005 0.000 0.436 115 c C 0.941 174.676 174.090 -0.591 0.000 1.380 115 c CA -0.514 55.563 56.329 -0.420 0.000 2.446 115 c CB 0.078 42.299 42.510 -0.482 0.000 2.794 115 c HN 0.233 nan 8.230 nan 0.000 0.559 116 K N 1.388 121.134 120.400 -1.091 0.000 2.466 116 K HA 0.300 4.617 4.320 -0.005 0.000 0.278 116 K C 1.139 177.519 176.600 -0.366 0.000 1.048 116 K CA 1.301 57.031 56.287 -0.930 0.000 1.088 116 K CB -0.266 31.569 32.500 -1.107 0.000 0.884 116 K HN 0.691 nan 8.250 nan 0.000 0.478 117 G N 2.460 111.156 108.800 -0.173 0.000 2.176 117 G HA2 -0.307 3.651 3.960 -0.005 0.000 0.253 117 G HA3 -0.307 3.651 3.960 -0.005 0.000 0.253 117 G C 0.226 175.103 174.900 -0.039 0.000 0.979 117 G CA 0.567 45.624 45.100 -0.071 0.000 0.641 117 G HN 0.857 nan 8.290 nan 0.000 0.530 118 T N -1.977 112.555 114.554 -0.037 0.000 2.824 118 T HA 0.518 4.865 4.350 -0.005 0.000 0.277 118 T C 0.057 174.797 174.700 0.066 0.000 0.975 118 T CA 0.279 62.389 62.100 0.017 0.000 0.966 118 T CB 1.776 70.670 68.868 0.044 0.000 1.054 118 T HN 0.062 nan 8.240 nan 0.000 0.533 119 D N 1.194 121.636 120.400 0.071 0.000 2.498 119 D HA 0.092 4.729 4.640 -0.005 0.000 0.229 119 D C 1.541 177.926 176.300 0.142 0.000 1.188 119 D CA -0.480 53.567 54.000 0.078 0.000 1.028 119 D CB -0.372 40.449 40.800 0.034 0.000 1.087 119 D HN 0.507 nan 8.370 nan 0.000 0.510 120 V N 1.654 121.694 119.914 0.211 0.000 3.141 120 V HA -0.158 3.960 4.120 -0.005 0.000 0.265 120 V C 2.042 178.332 176.094 0.326 0.000 1.126 120 V CA 1.192 63.718 62.300 0.378 0.000 1.141 120 V CB -0.622 31.403 31.823 0.337 0.000 0.743 120 V HN 0.530 nan 8.190 nan 0.000 0.492 121 Q N 1.783 121.691 119.800 0.180 0.000 2.291 121 Q HA -0.151 4.186 4.340 -0.005 0.000 0.206 121 Q C 2.069 178.120 176.000 0.084 0.000 0.976 121 Q CA 2.036 57.920 55.803 0.136 0.000 0.875 121 Q CB -0.365 28.425 28.738 0.087 0.000 0.927 121 Q HN 0.677 nan 8.270 nan 0.000 0.450 122 A N 0.582 123.401 122.820 -0.001 0.000 2.032 122 A HA -0.174 4.143 4.320 -0.005 0.000 0.221 122 A C 1.403 178.853 177.584 -0.224 0.000 1.165 122 A CA 1.227 53.164 52.037 -0.166 0.000 0.645 122 A CB -1.207 17.605 19.000 -0.314 0.000 0.807 122 A HN 0.663 nan 8.150 nan 0.000 0.453 123 W N 0.015 121.361 121.300 0.077 0.000 2.699 123 W HA 0.099 4.757 4.660 -0.004 0.000 0.249 123 W C 1.471 178.031 176.519 0.068 0.000 1.280 123 W CA 0.755 58.152 57.345 0.086 0.000 1.345 123 W CB -0.188 29.338 29.460 0.110 0.000 1.128 123 W HN 0.504 nan 8.180 nan 0.000 0.642 124 I N -1.427 119.262 120.570 0.197 0.000 3.927 124 I HA 0.328 4.495 4.170 -0.005 0.000 0.332 124 I C 1.029 177.186 176.117 0.065 0.000 1.485 124 I CA -0.734 60.643 61.300 0.130 0.000 1.131 124 I CB -0.451 37.623 38.000 0.122 0.000 1.092 124 I HN -0.274 nan 8.210 nan 0.000 0.410 125 R N 2.247 122.765 120.500 0.030 0.000 2.537 125 R HA 0.193 4.530 4.340 -0.005 0.000 0.281 125 R C 1.274 177.581 176.300 0.011 0.000 0.988 125 R CA 1.539 57.638 56.100 -0.001 0.000 1.077 125 R CB 0.118 30.390 30.300 -0.046 0.000 0.932 125 R HN 0.636 nan 8.270 nan 0.000 0.409 126 G N 2.766 111.572 108.800 0.009 0.000 2.179 126 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.260 126 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.260 126 G C 0.008 174.918 174.900 0.016 0.000 0.977 126 G CA 0.190 45.296 45.100 0.010 0.000 0.641 126 G HN 0.696 nan 8.290 nan 0.000 0.533 127 c N 1.158 119.772 118.600 0.022 0.000 2.452 127 c HA 0.641 5.208 4.570 -0.005 0.000 0.379 127 c C 1.021 175.122 174.090 0.018 0.000 1.275 127 c CA -0.757 55.585 56.329 0.022 0.000 2.056 127 c CB 0.660 43.187 42.510 0.029 0.000 2.506 127 c HN 0.456 nan 8.230 nan 0.000 0.560 128 R N 2.988 123.495 120.500 0.013 0.000 2.287 128 R HA 0.551 4.888 4.340 -0.005 0.000 0.327 128 R C -0.658 175.648 176.300 0.009 0.000 1.109 128 R CA 0.013 56.120 56.100 0.010 0.000 1.013 128 R CB 0.165 30.469 30.300 0.007 0.000 1.126 128 R HN 0.632 nan 8.270 nan 0.000 0.503 129 L N 0.000 121.230 121.223 0.011 0.000 2.949 129 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 129 L CA 0.000 54.845 54.840 0.008 0.000 0.813 129 L CB 0.000 42.068 42.059 0.014 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502