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 1hsx_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 0.007 0.000 0.988 1 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 1 K CB 0.000 32.383 32.500 -0.195 0.000 1.064 2 V N 4.822 124.727 119.914 -0.015 0.000 2.347 2 V HA 0.442 4.563 4.120 0.001 0.000 0.280 2 V C -0.403 175.723 176.094 0.054 0.000 1.021 2 V CA -0.537 61.821 62.300 0.096 0.000 0.847 2 V CB 0.526 32.405 31.823 0.094 0.000 0.990 2 V HN 0.556 nan 8.190 nan 0.000 0.444 3 F N 2.562 122.549 119.950 0.061 0.000 2.389 3 F HA 0.610 5.138 4.527 0.002 0.000 0.337 3 F C 1.205 176.969 175.800 -0.060 0.000 1.112 3 F CA 0.303 58.281 58.000 -0.036 0.000 1.192 3 F CB 1.103 40.022 39.000 -0.134 0.000 1.185 3 F HN 0.548 nan 8.300 nan 0.000 0.552 4 G N 1.901 110.759 108.800 0.096 0.000 2.448 4 G HA2 0.245 4.206 3.960 0.001 0.000 0.285 4 G HA3 0.245 4.206 3.960 0.001 0.000 0.285 4 G C 0.732 175.546 174.900 -0.143 0.000 1.176 4 G CA -0.604 44.518 45.100 0.037 0.000 0.852 4 G HN 0.795 nan 8.290 nan 0.000 0.530 5 R N 0.393 120.800 120.500 -0.154 0.000 2.136 5 R HA -0.198 4.143 4.340 0.001 0.000 0.242 5 R C 2.251 178.461 176.300 -0.150 0.000 1.131 5 R CA 2.520 58.470 56.100 -0.250 0.000 0.937 5 R CB -0.691 29.688 30.300 0.133 0.000 0.863 5 R HN 0.543 nan 8.270 nan 0.000 0.435 6 c N 0.343 118.924 118.600 -0.033 0.000 2.435 6 c HA -0.019 4.552 4.570 0.001 0.000 0.279 6 c C 2.541 176.626 174.090 -0.008 0.000 1.321 6 c CA 0.766 57.091 56.329 -0.007 0.000 1.752 6 c CB -0.802 41.718 42.510 0.017 0.000 1.959 6 c HN 0.669 nan 8.230 nan 0.000 0.500 7 E N 0.625 120.832 120.200 0.012 0.000 2.110 7 E HA -0.237 4.114 4.350 0.001 0.000 0.193 7 E C 2.023 178.683 176.600 0.101 0.000 0.988 7 E CA 1.075 57.526 56.400 0.084 0.000 0.804 7 E CB -0.143 29.639 29.700 0.136 0.000 0.745 7 E HN 0.516 nan 8.360 nan 0.000 0.458 8 L N 0.654 121.855 121.223 -0.037 0.000 2.072 8 L HA 0.029 4.369 4.340 0.001 0.000 0.205 8 L C 2.264 179.003 176.870 -0.218 0.000 1.079 8 L CA 1.956 56.606 54.840 -0.316 0.000 0.752 8 L CB -0.662 41.033 42.059 -0.606 0.000 0.906 8 L HN 0.168 nan 8.230 nan 0.000 0.436 9 A N -0.296 122.443 122.820 -0.135 0.000 1.908 9 A HA -0.162 4.159 4.320 0.001 0.000 0.218 9 A C 2.460 180.023 177.584 -0.035 0.000 1.181 9 A CA 1.962 53.966 52.037 -0.054 0.000 0.627 9 A CB -1.205 17.798 19.000 0.005 0.000 0.818 9 A HN 0.565 nan 8.150 nan 0.000 0.445 10 A N -0.202 122.606 122.820 -0.021 0.000 1.877 10 A HA 0.135 4.456 4.320 0.001 0.000 0.216 10 A C 2.534 180.109 177.584 -0.015 0.000 1.186 10 A CA 2.283 54.315 52.037 -0.007 0.000 0.620 10 A CB -1.078 17.928 19.000 0.011 0.000 0.822 10 A HN 1.087 nan 8.150 nan 0.000 0.443 11 A N -0.635 122.181 122.820 -0.006 0.000 1.877 11 A HA -0.105 4.216 4.320 0.001 0.000 0.216 11 A C 2.275 179.877 177.584 0.030 0.000 1.186 11 A CA 1.817 53.873 52.037 0.031 0.000 0.620 11 A CB -0.553 18.482 19.000 0.057 0.000 0.822 11 A HN 0.526 nan 8.150 nan 0.000 0.443 12 M N -0.897 118.655 119.600 -0.079 0.000 2.159 12 M HA -0.155 4.325 4.480 0.001 0.000 0.263 12 M C 2.257 178.492 176.300 -0.108 0.000 1.063 12 M CA 1.946 57.169 55.300 -0.128 0.000 1.110 12 M CB -0.292 32.197 32.600 -0.185 0.000 1.374 12 M HN 0.474 nan 8.290 nan 0.000 0.411 13 K N 0.663 121.021 120.400 -0.069 0.000 2.002 13 K HA -0.203 4.118 4.320 0.001 0.000 0.209 13 K C 2.138 178.691 176.600 -0.078 0.000 1.048 13 K CA 1.520 57.775 56.287 -0.054 0.000 0.930 13 K CB -0.162 32.323 32.500 -0.025 0.000 0.714 13 K HN 0.157 nan 8.250 nan 0.000 0.438 14 R N -0.246 120.194 120.500 -0.100 0.000 2.159 14 R HA -0.165 4.176 4.340 0.001 0.000 0.237 14 R C 1.107 177.228 176.300 -0.298 0.000 1.131 14 R CA 1.846 57.838 56.100 -0.180 0.000 0.982 14 R CB -0.194 29.985 30.300 -0.201 0.000 0.868 14 R HN 0.405 nan 8.270 nan 0.000 0.453 15 H N -1.453 117.541 119.070 -0.127 0.000 2.533 15 H HA 0.204 4.761 4.556 0.001 0.000 0.271 15 H C 0.773 175.981 175.328 -0.199 0.000 1.000 15 H CA 0.657 56.608 56.048 -0.163 0.000 1.149 15 H CB 0.825 30.464 29.762 -0.204 0.000 1.375 15 H HN 0.543 nan 8.280 nan 0.000 0.582 16 G N 0.639 109.375 108.800 -0.105 0.000 2.160 16 G HA2 -0.283 3.677 3.960 0.001 0.000 0.244 16 G HA3 -0.283 3.677 3.960 0.001 0.000 0.244 16 G C 0.850 175.667 174.900 -0.139 0.000 1.022 16 G CA 0.436 45.483 45.100 -0.089 0.000 0.741 16 G HN 0.440 nan 8.290 nan 0.000 0.508 17 L N -0.297 120.762 121.223 -0.274 0.000 2.446 17 L HA 0.161 4.502 4.340 0.001 0.000 0.219 17 L C 1.291 178.085 176.870 -0.126 0.000 1.116 17 L CA 0.232 54.773 54.840 -0.499 0.000 0.844 17 L CB 0.008 41.431 42.059 -1.060 0.000 0.970 17 L HN 0.231 nan 8.230 nan 0.000 0.457 18 D N 1.404 121.811 120.400 0.010 0.000 2.368 18 D HA -0.055 4.586 4.640 0.001 0.000 0.268 18 D C 0.516 176.930 176.300 0.191 0.000 1.298 18 D CA 0.520 54.606 54.000 0.144 0.000 0.938 18 D CB 0.090 40.944 40.800 0.090 0.000 1.101 18 D HN 0.079 nan 8.370 nan 0.000 0.509 19 N N 2.260 121.132 118.700 0.287 0.000 2.948 19 N HA -0.292 4.449 4.740 0.001 0.000 0.239 19 N C -0.562 175.096 175.510 0.246 0.000 0.954 19 N CA 0.286 53.472 53.050 0.227 0.000 0.941 19 N CB -1.919 36.638 38.487 0.118 0.000 1.101 19 N HN 0.544 nan 8.380 nan 0.000 0.579 20 Y N 3.038 123.473 120.300 0.225 0.000 2.729 20 Y HA -0.007 4.544 4.550 0.002 0.000 0.331 20 Y C 1.342 177.433 175.900 0.319 0.000 1.208 20 Y CA 0.702 58.916 58.100 0.189 0.000 1.521 20 Y CB 0.391 38.895 38.460 0.075 0.000 1.233 20 Y HN 0.039 nan 8.280 nan 0.000 0.539 21 R N 3.690 124.029 120.500 -0.269 0.000 3.863 21 R HA -0.212 4.129 4.340 0.001 0.000 0.313 21 R C 0.932 177.249 176.300 0.028 0.000 1.202 21 R CA 1.072 57.123 56.100 -0.081 0.000 0.852 21 R CB -2.152 28.216 30.300 0.113 0.000 1.292 21 R HN 1.498 nan 8.270 nan 0.000 0.519 22 G N -1.630 107.155 108.800 -0.026 0.000 2.144 22 G HA2 -0.332 3.629 3.960 0.001 0.000 0.218 22 G HA3 -0.332 3.629 3.960 0.001 0.000 0.218 22 G C -0.396 174.289 174.900 -0.359 0.000 0.988 22 G CA 0.216 45.191 45.100 -0.209 0.000 0.659 22 G HN 0.310 nan 8.290 nan 0.000 0.522 23 Y N 2.020 122.393 120.300 0.122 0.000 2.328 23 Y HA 0.572 5.124 4.550 0.003 0.000 0.333 23 Y C 0.993 177.029 175.900 0.225 0.000 0.958 23 Y CA -0.458 57.692 58.100 0.084 0.000 1.167 23 Y CB 1.498 39.858 38.460 -0.166 0.000 1.151 23 Y HN 0.355 nan 8.280 nan 0.000 0.470 24 S N 2.651 118.503 115.700 0.254 0.000 2.573 24 S HA 0.047 4.518 4.470 0.001 0.000 0.277 24 S C 1.305 176.109 174.600 0.340 0.000 1.346 24 S CA -0.722 57.627 58.200 0.249 0.000 1.034 24 S CB 0.775 64.078 63.200 0.173 0.000 0.879 24 S HN 0.906 nan 8.310 nan 0.000 0.528 25 L N 1.882 123.301 121.223 0.326 0.000 2.064 25 L HA -0.171 4.170 4.340 0.001 0.000 0.216 25 L C 2.591 179.647 176.870 0.309 0.000 1.077 25 L CA 2.050 57.098 54.840 0.347 0.000 0.766 25 L CB -1.340 40.835 42.059 0.194 0.000 0.890 25 L HN 1.057 nan 8.230 nan 0.000 0.435 26 G N -0.669 108.285 108.800 0.256 0.000 2.442 26 G HA2 -0.310 3.651 3.960 0.001 0.000 0.219 26 G HA3 -0.310 3.651 3.960 0.001 0.000 0.219 26 G C 1.347 176.372 174.900 0.209 0.000 1.141 26 G CA 0.772 46.039 45.100 0.279 0.000 0.763 26 G HN 0.419 nan 8.290 nan 0.000 0.554 27 N N 0.348 119.141 118.700 0.154 0.000 2.069 27 N HA -0.136 4.605 4.740 0.001 0.000 0.191 27 N C 2.014 177.426 175.510 -0.164 0.000 1.031 27 N CA 1.415 54.508 53.050 0.071 0.000 0.852 27 N CB -0.334 38.115 38.487 -0.064 0.000 1.018 27 N HN 0.605 nan 8.380 nan 0.000 0.423 28 W N 1.202 122.459 121.300 -0.071 0.000 2.358 28 W HA -0.066 4.594 4.660 0.000 0.000 0.303 28 W C 2.388 178.786 176.519 -0.202 0.000 1.208 28 W CA 0.148 57.359 57.345 -0.223 0.000 1.274 28 W CB -0.776 28.558 29.460 -0.210 0.000 1.138 28 W HN -0.180 nan 8.180 nan 0.000 0.515 29 V N -0.554 119.405 119.914 0.076 0.000 2.427 29 V HA -0.305 3.816 4.120 0.001 0.000 0.248 29 V C 2.131 178.079 176.094 -0.243 0.000 1.051 29 V CA 1.663 63.959 62.300 -0.005 0.000 1.048 29 V CB -1.078 30.799 31.823 0.089 0.000 0.666 29 V HN 0.430 nan 8.190 nan 0.000 0.456 30 c N 0.381 118.698 118.600 -0.472 0.000 2.440 30 c HA -0.034 4.537 4.570 0.001 0.000 0.278 30 c C 3.063 176.931 174.090 -0.370 0.000 1.295 30 c CA 0.802 56.596 56.329 -0.891 0.000 1.738 30 c CB -1.123 41.033 42.510 -0.590 0.000 1.987 30 c HN 0.574 nan 8.230 nan 0.000 0.492 31 A N 0.288 123.024 122.820 -0.140 0.000 1.898 31 A HA 0.133 4.454 4.320 0.001 0.000 0.216 31 A C 2.452 179.941 177.584 -0.158 0.000 1.181 31 A CA 2.044 54.033 52.037 -0.079 0.000 0.620 31 A CB -1.095 17.735 19.000 -0.284 0.000 0.819 31 A HN 0.799 nan 8.150 nan 0.000 0.442 32 A N -0.116 122.608 122.820 -0.160 0.000 1.972 32 A HA -0.131 4.190 4.320 0.001 0.000 0.219 32 A C 2.047 179.483 177.584 -0.246 0.000 1.169 32 A CA 2.309 54.300 52.037 -0.075 0.000 0.635 32 A CB -0.371 18.682 19.000 0.089 0.000 0.810 32 A HN 0.474 nan 8.150 nan 0.000 0.446 33 K N -0.485 119.573 120.400 -0.570 0.000 2.002 33 K HA -0.077 4.244 4.320 0.001 0.000 0.209 33 K C 1.227 177.255 176.600 -0.953 0.000 1.048 33 K CA 1.829 57.351 56.287 -1.274 0.000 0.930 33 K CB -0.616 30.928 32.500 -1.594 0.000 0.714 33 K HN 0.355 nan 8.250 nan 0.000 0.438 34 F N 1.022 120.774 119.950 -0.329 0.000 2.615 34 F HA 0.137 4.665 4.527 0.001 0.000 0.297 34 F C 2.052 177.792 175.800 -0.101 0.000 1.124 34 F CA 0.459 58.350 58.000 -0.181 0.000 1.451 34 F CB 0.034 38.950 39.000 -0.140 0.000 1.103 34 F HN 0.079 nan 8.300 nan 0.000 0.569 35 E N -0.200 120.006 120.200 0.009 0.000 2.042 35 E HA -0.044 4.307 4.350 0.001 0.000 0.189 35 E C 2.037 178.648 176.600 0.018 0.000 0.974 35 E CA 1.644 58.081 56.400 0.062 0.000 0.806 35 E CB -0.321 29.431 29.700 0.087 0.000 0.769 35 E HN 0.354 nan 8.360 nan 0.000 0.451 36 S N -0.612 115.060 115.700 -0.046 0.000 2.733 36 S HA 0.109 4.580 4.470 0.001 0.000 0.247 36 S C 0.417 174.962 174.600 -0.093 0.000 1.043 36 S CA 0.160 58.343 58.200 -0.029 0.000 1.066 36 S CB 0.275 63.492 63.200 0.029 0.000 1.045 36 S HN 0.082 nan 8.310 nan 0.000 0.586 37 N N 1.250 119.788 118.700 -0.270 0.000 2.758 37 N HA -0.213 4.528 4.740 0.001 0.000 0.248 37 N C -0.517 174.822 175.510 -0.284 0.000 1.076 37 N CA 0.844 53.635 53.050 -0.432 0.000 0.696 37 N CB -2.440 35.914 38.487 -0.220 0.000 0.979 37 N HN 0.541 nan 8.380 nan 0.000 0.550 38 F N -3.452 116.471 119.950 -0.046 0.000 3.034 38 F HA -0.261 4.267 4.527 0.001 0.000 0.286 38 F C 0.818 176.685 175.800 0.112 0.000 0.804 38 F CA 0.596 58.611 58.000 0.026 0.000 1.161 38 F CB -2.063 36.977 39.000 0.066 0.000 1.317 38 F HN 0.412 nan 8.300 nan 0.000 0.453 39 N N 0.739 119.568 118.700 0.215 0.000 2.424 39 N HA 0.259 5.000 4.740 0.001 0.000 0.271 39 N C 1.261 176.871 175.510 0.168 0.000 0.985 39 N CA 0.685 53.842 53.050 0.177 0.000 0.921 39 N CB 1.445 39.993 38.487 0.101 0.000 1.149 39 N HN 0.214 nan 8.380 nan 0.000 0.492 40 T N 0.593 115.266 114.554 0.199 0.000 2.962 40 T HA -0.102 4.249 4.350 0.001 0.000 0.270 40 T C 0.975 175.752 174.700 0.128 0.000 1.088 40 T CA 1.210 63.415 62.100 0.174 0.000 1.127 40 T CB 0.030 69.019 68.868 0.202 0.000 0.883 40 T HN 0.555 nan 8.240 nan 0.000 0.493 41 Q N 0.685 120.550 119.800 0.108 0.000 2.280 41 Q HA 0.498 4.839 4.340 0.001 0.000 0.201 41 Q C 0.648 176.696 176.000 0.081 0.000 0.890 41 Q CA -0.310 55.549 55.803 0.094 0.000 0.947 41 Q CB 0.426 29.208 28.738 0.072 0.000 1.081 41 Q HN 0.687 nan 8.270 nan 0.000 0.502 42 A N 1.682 124.547 122.820 0.074 0.000 2.462 42 A HA 0.366 4.687 4.320 0.001 0.000 0.243 42 A C 0.421 178.015 177.584 0.016 0.000 1.076 42 A CA 0.244 52.306 52.037 0.042 0.000 0.773 42 A CB 0.277 19.301 19.000 0.039 0.000 1.010 42 A HN 0.225 nan 8.150 nan 0.000 0.493 43 T N -0.139 114.391 114.554 -0.039 0.000 2.900 43 T HA 0.636 4.986 4.350 0.001 0.000 0.303 43 T C -1.039 173.579 174.700 -0.137 0.000 1.142 43 T CA -0.934 61.070 62.100 -0.161 0.000 1.007 43 T CB 1.693 70.430 68.868 -0.218 0.000 1.156 43 T HN 0.749 nan 8.240 nan 0.000 0.490 44 N N 0.947 119.534 118.700 -0.189 0.000 2.455 44 N HA 0.259 5.000 4.740 0.001 0.000 0.285 44 N C -1.240 174.194 175.510 -0.127 0.000 1.080 44 N CA -0.525 52.459 53.050 -0.111 0.000 0.932 44 N CB 2.822 41.277 38.487 -0.054 0.000 1.610 44 N HN 0.751 nan 8.380 nan 0.000 0.493 45 R N 2.563 123.009 120.500 -0.090 0.000 2.410 45 R HA 0.324 4.665 4.340 0.001 0.000 0.288 45 R C -0.695 175.580 176.300 -0.041 0.000 1.051 45 R CA -0.086 55.971 56.100 -0.071 0.000 1.021 45 R CB 0.656 30.925 30.300 -0.051 0.000 1.032 45 R HN 0.608 nan 8.270 nan 0.000 0.481 46 N N -0.687 117.993 118.700 -0.034 0.000 2.457 46 N HA 0.157 4.897 4.740 0.001 0.000 0.290 46 N C 0.602 176.102 175.510 -0.018 0.000 1.232 46 N CA -0.518 52.521 53.050 -0.018 0.000 0.852 46 N CB 1.724 40.205 38.487 -0.010 0.000 1.313 46 N HN 0.630 nan 8.380 nan 0.000 0.522 47 T N -2.841 111.707 114.554 -0.010 0.000 2.881 47 T HA -0.193 4.158 4.350 0.001 0.000 0.270 47 T C 0.975 175.664 174.700 -0.018 0.000 1.068 47 T CA 1.358 63.451 62.100 -0.011 0.000 1.131 47 T CB -0.394 68.472 68.868 -0.004 0.000 0.871 47 T HN 0.690 nan 8.240 nan 0.000 0.479 48 D N 0.950 121.335 120.400 -0.025 0.000 2.336 48 D HA 0.232 4.873 4.640 0.001 0.000 0.229 48 D C 1.644 177.910 176.300 -0.057 0.000 1.061 48 D CA 0.566 54.540 54.000 -0.042 0.000 0.875 48 D CB -0.703 40.065 40.800 -0.053 0.000 0.904 48 D HN 0.623 nan 8.370 nan 0.000 0.525 49 G N 0.065 108.839 108.800 -0.044 0.000 2.217 49 G HA2 -0.289 3.672 3.960 0.001 0.000 0.246 49 G HA3 -0.289 3.672 3.960 0.001 0.000 0.246 49 G C 0.467 175.341 174.900 -0.043 0.000 0.990 49 G CA 0.409 45.484 45.100 -0.042 0.000 0.627 49 G HN 0.831 nan 8.290 nan 0.000 0.522 50 S N -0.338 115.328 115.700 -0.056 0.000 2.645 50 S HA 0.758 5.229 4.470 0.001 0.000 0.266 50 S C -0.008 174.576 174.600 -0.026 0.000 1.258 50 S CA 0.719 58.893 58.200 -0.043 0.000 0.990 50 S CB 2.067 65.218 63.200 -0.081 0.000 0.967 50 S HN 0.715 nan 8.310 nan 0.000 0.556 51 T N 1.294 115.846 114.554 -0.002 0.000 2.900 51 T HA 0.467 4.817 4.350 0.001 0.000 0.295 51 T C -1.619 172.969 174.700 -0.187 0.000 1.044 51 T CA -0.728 61.274 62.100 -0.163 0.000 0.995 51 T CB 1.429 70.101 68.868 -0.327 0.000 1.072 51 T HN 0.634 nan 8.240 nan 0.000 0.473 52 D N 1.515 121.764 120.400 -0.251 0.000 2.198 52 D HA 0.403 5.043 4.640 0.001 0.000 0.245 52 D C -0.919 175.219 176.300 -0.271 0.000 1.079 52 D CA 0.023 53.967 54.000 -0.094 0.000 0.854 52 D CB 1.060 41.859 40.800 -0.002 0.000 1.148 52 D HN 0.416 nan 8.370 nan 0.000 0.456 53 Y N 0.312 120.671 120.300 0.098 0.000 2.409 53 Y HA 0.496 5.046 4.550 0.001 0.000 0.343 53 Y C 1.173 177.127 175.900 0.090 0.000 0.973 53 Y CA -0.344 57.806 58.100 0.084 0.000 1.064 53 Y CB 2.120 40.625 38.460 0.074 0.000 1.207 53 Y HN 0.644 nan 8.280 nan 0.000 0.452 54 G N 1.997 110.934 108.800 0.229 0.000 2.698 54 G HA2 -0.322 3.639 3.960 0.001 0.000 0.233 54 G HA3 -0.322 3.639 3.960 0.001 0.000 0.233 54 G C 0.685 175.661 174.900 0.127 0.000 1.352 54 G CA 0.052 45.251 45.100 0.166 0.000 0.879 54 G HN 0.882 nan 8.290 nan 0.000 0.567 55 I N -1.007 119.624 120.570 0.103 0.000 2.335 55 I HA -0.058 4.113 4.170 0.001 0.000 0.251 55 I C 1.820 177.970 176.117 0.054 0.000 1.129 55 I CA 1.318 62.662 61.300 0.073 0.000 1.402 55 I CB -0.099 37.919 38.000 0.032 0.000 1.069 55 I HN 0.327 nan 8.210 nan 0.000 0.424 56 L N 0.550 121.826 121.223 0.088 0.000 2.769 56 L HA 0.213 4.554 4.340 0.001 0.000 0.240 56 L C 0.426 177.506 176.870 0.351 0.000 1.163 56 L CA 0.407 55.330 54.840 0.138 0.000 0.962 56 L CB -0.691 41.436 42.059 0.113 0.000 1.258 56 L HN 0.311 nan 8.230 nan 0.000 0.513 57 Q N 0.698 120.645 119.800 0.245 0.000 2.443 57 Q HA -0.210 4.130 4.340 0.001 0.000 0.337 57 Q C 0.052 176.212 176.000 0.266 0.000 1.401 57 Q CA 0.759 56.701 55.803 0.231 0.000 0.943 57 Q CB -1.640 27.218 28.738 0.200 0.000 1.177 57 Q HN 0.413 nan 8.270 nan 0.000 0.394 58 I N 1.182 121.922 120.570 0.283 0.000 2.452 58 I HA 0.049 4.220 4.170 0.001 0.000 0.287 58 I C 1.297 177.622 176.117 0.347 0.000 1.079 58 I CA -0.017 61.447 61.300 0.274 0.000 1.387 58 I CB 0.462 38.601 38.000 0.231 0.000 1.404 58 I HN 0.142 nan 8.210 nan 0.000 0.522 59 N N 4.400 123.327 118.700 0.378 0.000 2.497 59 N HA -0.026 4.714 4.740 0.001 0.000 0.271 59 N C 1.103 176.787 175.510 0.289 0.000 1.142 59 N CA 0.000 53.244 53.050 0.324 0.000 0.965 59 N CB 1.178 39.847 38.487 0.302 0.000 1.077 59 N HN 0.721 nan 8.380 nan 0.000 0.462 60 S N 3.592 119.426 115.700 0.223 0.000 2.507 60 S HA -0.079 4.392 4.470 0.001 0.000 0.235 60 S C 1.688 176.239 174.600 -0.081 0.000 0.988 60 S CA 0.385 58.663 58.200 0.130 0.000 0.944 60 S CB 0.040 63.374 63.200 0.223 0.000 0.762 60 S HN 0.666 nan 8.310 nan 0.000 0.526 61 R N -0.250 120.100 120.500 -0.250 0.000 2.093 61 R HA 0.044 4.385 4.340 0.001 0.000 0.224 61 R C 1.191 177.025 176.300 -0.778 0.000 1.101 61 R CA 1.499 57.236 56.100 -0.606 0.000 0.979 61 R CB -0.075 29.681 30.300 -0.907 0.000 0.877 61 R HN 0.646 nan 8.270 nan 0.000 0.441 62 W N -2.264 118.808 121.300 -0.380 0.000 2.871 62 W HA 0.208 4.870 4.660 0.002 0.000 0.267 62 W C 1.182 177.243 176.519 -0.764 0.000 1.180 62 W CA -0.737 56.149 57.345 -0.764 0.000 1.463 62 W CB -0.124 28.499 29.460 -1.396 0.000 0.966 62 W HN 0.043 nan 8.180 nan 0.000 0.605 63 W N -0.089 121.318 121.300 0.177 0.000 2.777 63 W HA 0.245 4.906 4.660 0.002 0.000 0.260 63 W C 0.858 177.408 176.519 0.053 0.000 1.194 63 W CA 0.084 57.496 57.345 0.111 0.000 1.447 63 W CB -0.408 29.114 29.460 0.104 0.000 1.009 63 W HN -0.315 nan 8.180 nan 0.000 0.613 64 c N -0.171 118.555 118.600 0.210 0.000 2.971 64 c HA 0.703 5.273 4.570 0.001 0.000 0.310 64 c C -0.560 173.533 174.090 0.006 0.000 1.285 64 c CA -1.275 55.105 56.329 0.086 0.000 1.593 64 c CB 1.006 43.540 42.510 0.039 0.000 2.076 64 c HN 0.193 nan 8.230 nan 0.000 0.472 65 N N 0.743 119.420 118.700 -0.037 0.000 2.424 65 N HA 0.446 5.187 4.740 0.001 0.000 0.271 65 N C 0.052 175.506 175.510 -0.093 0.000 0.985 65 N CA -0.137 52.880 53.050 -0.054 0.000 0.921 65 N CB 1.123 39.587 38.487 -0.040 0.000 1.149 65 N HN 0.856 nan 8.380 nan 0.000 0.492 66 D N 2.219 122.574 120.400 -0.074 0.000 2.433 66 D HA 0.199 4.840 4.640 0.001 0.000 0.211 66 D C 1.152 177.435 176.300 -0.028 0.000 1.114 66 D CA 0.298 54.251 54.000 -0.077 0.000 0.837 66 D CB -0.301 40.480 40.800 -0.032 0.000 0.984 66 D HN 0.712 nan 8.370 nan 0.000 0.505 67 G N 1.954 110.736 108.800 -0.029 0.000 2.245 67 G HA2 -0.409 3.552 3.960 0.001 0.000 0.264 67 G HA3 -0.409 3.552 3.960 0.001 0.000 0.264 67 G C 1.080 175.972 174.900 -0.014 0.000 0.985 67 G CA 0.544 45.631 45.100 -0.021 0.000 0.625 67 G HN 0.613 nan 8.290 nan 0.000 0.536 68 R N -0.438 120.060 120.500 -0.003 0.000 2.565 68 R HA 0.425 4.766 4.340 0.001 0.000 0.347 68 R C -0.177 176.115 176.300 -0.013 0.000 1.010 68 R CA 0.332 56.430 56.100 -0.002 0.000 1.126 68 R CB 0.127 30.436 30.300 0.015 0.000 1.331 68 R HN 0.208 nan 8.270 nan 0.000 0.552 69 T N 4.106 118.643 114.554 -0.028 0.000 2.743 69 T HA 0.329 4.680 4.350 0.001 0.000 0.292 69 T C -2.442 172.205 174.700 -0.087 0.000 0.972 69 T CA -1.489 60.576 62.100 -0.058 0.000 0.967 69 T CB 1.717 70.541 68.868 -0.073 0.000 0.926 69 T HN 0.081 nan 8.240 nan 0.000 0.459 70 P HA 0.321 nan 4.420 nan 0.000 0.276 70 P C 0.825 178.041 177.300 -0.141 0.000 1.253 70 P CA 0.154 63.198 63.100 -0.094 0.000 0.766 70 P CB 0.715 32.371 31.700 -0.074 0.000 0.845 71 G N 1.852 110.567 108.800 -0.142 0.000 2.163 71 G HA2 -0.242 3.719 3.960 0.001 0.000 0.213 71 G HA3 -0.242 3.719 3.960 0.001 0.000 0.213 71 G C 0.361 175.110 174.900 -0.253 0.000 0.991 71 G CA 0.044 45.030 45.100 -0.191 0.000 0.653 71 G HN 0.776 nan 8.290 nan 0.000 0.518 72 S N 0.171 115.747 115.700 -0.207 0.000 2.575 72 S HA 0.322 4.793 4.470 0.001 0.000 0.295 72 S C 1.727 176.236 174.600 -0.152 0.000 1.267 72 S CA 0.635 58.716 58.200 -0.199 0.000 1.074 72 S CB 0.435 63.560 63.200 -0.124 0.000 0.829 72 S HN 0.380 nan 8.310 nan 0.000 0.497 73 R N 2.994 123.400 120.500 -0.158 0.000 2.279 73 R HA 0.169 4.510 4.340 0.001 0.000 0.195 73 R C 0.501 176.776 176.300 -0.042 0.000 0.905 73 R CA 0.174 56.230 56.100 -0.074 0.000 1.044 73 R CB -1.426 28.864 30.300 -0.017 0.000 1.056 73 R HN 0.839 nan 8.270 nan 0.000 0.535 74 N N 1.469 120.145 118.700 -0.041 0.000 2.686 74 N HA -0.166 4.574 4.740 0.001 0.000 0.261 74 N C 0.165 175.714 175.510 0.064 0.000 1.001 74 N CA 0.100 53.162 53.050 0.019 0.000 0.764 74 N CB -0.647 37.845 38.487 0.008 0.000 0.898 74 N HN 0.023 nan 8.380 nan 0.000 0.544 75 L N -0.907 120.374 121.223 0.097 0.000 2.465 75 L HA 0.054 4.395 4.340 0.001 0.000 0.224 75 L C 1.995 179.027 176.870 0.269 0.000 1.145 75 L CA 0.772 55.715 54.840 0.172 0.000 0.834 75 L CB -0.738 41.404 42.059 0.137 0.000 0.944 75 L HN 0.625 nan 8.230 nan 0.000 0.451 76 c N -1.104 117.668 118.600 0.287 0.000 2.799 76 c HA 0.181 4.752 4.570 0.001 0.000 0.267 76 c C 1.342 175.500 174.090 0.113 0.000 1.257 76 c CA -0.610 55.840 56.329 0.202 0.000 1.702 76 c CB -1.312 41.312 42.510 0.191 0.000 1.934 76 c HN 0.693 nan 8.230 nan 0.000 0.594 77 N N 0.721 119.478 118.700 0.096 0.000 2.671 77 N HA -0.226 4.515 4.740 0.001 0.000 0.261 77 N C -0.942 174.589 175.510 0.035 0.000 1.053 77 N CA 0.430 53.512 53.050 0.053 0.000 0.732 77 N CB -0.668 37.845 38.487 0.044 0.000 0.887 77 N HN 0.563 nan 8.380 nan 0.000 0.546 78 I N 1.060 121.648 120.570 0.031 0.000 2.775 78 I HA 0.453 4.624 4.170 0.001 0.000 0.295 78 I C -2.409 173.697 176.117 -0.019 0.000 1.287 78 I CA -1.726 59.579 61.300 0.008 0.000 1.029 78 I CB 2.261 40.269 38.000 0.013 0.000 1.282 78 I HN -0.061 nan 8.210 nan 0.000 0.426 79 P HA 0.139 nan 4.420 nan 0.000 0.275 79 P C 0.562 177.781 177.300 -0.135 0.000 1.227 79 P CA -0.053 62.999 63.100 -0.079 0.000 0.781 79 P CB 0.899 32.560 31.700 -0.065 0.000 0.906 80 c N 1.754 120.204 118.600 -0.249 0.000 2.411 80 c HA -0.134 4.437 4.570 0.001 0.000 0.279 80 c C 2.940 176.771 174.090 -0.431 0.000 1.288 80 c CA 1.824 57.858 56.329 -0.491 0.000 1.764 80 c CB -1.877 39.975 42.510 -1.096 0.000 1.974 80 c HN 0.714 nan 8.230 nan 0.000 0.498 81 S N 1.733 117.269 115.700 -0.273 0.000 2.419 81 S HA -0.067 4.404 4.470 0.001 0.000 0.233 81 S C 1.892 176.457 174.600 -0.058 0.000 1.016 81 S CA 1.253 59.377 58.200 -0.126 0.000 0.974 81 S CB -0.457 62.699 63.200 -0.073 0.000 0.786 81 S HN 0.638 nan 8.310 nan 0.000 0.492 82 A N 1.671 124.454 122.820 -0.062 0.000 2.067 82 A HA 0.250 4.571 4.320 0.001 0.000 0.219 82 A C 2.089 179.665 177.584 -0.012 0.000 1.158 82 A CA 0.933 52.953 52.037 -0.029 0.000 0.661 82 A CB -0.683 18.298 19.000 -0.030 0.000 0.801 82 A HN 0.594 nan 8.150 nan 0.000 0.452 83 L N -0.872 120.344 121.223 -0.012 0.000 2.599 83 L HA 0.128 4.469 4.340 0.001 0.000 0.230 83 L C 1.112 178.029 176.870 0.077 0.000 1.141 83 L CA 0.175 55.035 54.840 0.033 0.000 0.877 83 L CB -0.134 41.961 42.059 0.060 0.000 1.009 83 L HN 0.332 nan 8.230 nan 0.000 0.447 84 L N -1.354 119.911 121.223 0.070 0.000 2.769 84 L HA 0.174 4.515 4.340 0.001 0.000 0.240 84 L C 1.132 178.047 176.870 0.074 0.000 1.163 84 L CA -0.130 54.770 54.840 0.100 0.000 0.962 84 L CB 0.451 42.581 42.059 0.117 0.000 1.258 84 L HN 0.070 nan 8.230 nan 0.000 0.513 85 S N -0.872 114.861 115.700 0.055 0.000 2.593 85 S HA 0.106 4.577 4.470 0.001 0.000 0.269 85 S C 1.407 176.051 174.600 0.073 0.000 1.334 85 S CA -0.293 57.935 58.200 0.047 0.000 1.015 85 S CB 1.467 64.683 63.200 0.028 0.000 0.912 85 S HN 0.195 nan 8.310 nan 0.000 0.541 86 S N 1.314 117.051 115.700 0.061 0.000 2.453 86 S HA -0.001 4.470 4.470 0.001 0.000 0.231 86 S C 0.371 175.053 174.600 0.136 0.000 1.005 86 S CA 0.374 58.617 58.200 0.073 0.000 0.949 86 S CB -0.243 62.955 63.200 -0.003 0.000 0.774 86 S HN 0.809 nan 8.310 nan 0.000 0.510 87 D N 1.681 122.137 120.400 0.093 0.000 2.316 87 D HA 0.111 4.752 4.640 0.001 0.000 0.245 87 D C 1.037 177.357 176.300 0.033 0.000 1.171 87 D CA -0.447 53.603 54.000 0.083 0.000 0.856 87 D CB 0.562 41.387 40.800 0.042 0.000 1.090 87 D HN 0.323 nan 8.370 nan 0.000 0.476 88 I N 0.891 121.453 120.570 -0.013 0.000 3.564 88 I HA -0.030 4.141 4.170 0.001 0.000 0.294 88 I C 1.297 177.217 176.117 -0.330 0.000 1.289 88 I CA -0.139 61.062 61.300 -0.164 0.000 1.325 88 I CB -0.240 37.599 38.000 -0.269 0.000 1.039 88 I HN 0.115 nan 8.210 nan 0.000 0.474 89 T N 2.173 116.502 114.554 -0.375 0.000 2.597 89 T HA -0.291 4.060 4.350 0.001 0.000 0.267 89 T C 2.161 176.719 174.700 -0.235 0.000 1.053 89 T CA 2.421 64.275 62.100 -0.410 0.000 1.165 89 T CB -0.437 68.338 68.868 -0.155 0.000 0.863 89 T HN 0.647 nan 8.240 nan 0.000 0.427 90 A N 1.042 123.784 122.820 -0.131 0.000 1.940 90 A HA -0.120 4.201 4.320 0.001 0.000 0.219 90 A C 2.633 180.164 177.584 -0.088 0.000 1.176 90 A CA 2.129 54.117 52.037 -0.083 0.000 0.631 90 A CB -0.867 18.107 19.000 -0.044 0.000 0.814 90 A HN 0.455 nan 8.150 nan 0.000 0.446 91 S N -0.695 114.945 115.700 -0.100 0.000 2.368 91 S HA -0.101 4.370 4.470 0.001 0.000 0.224 91 S C 1.894 176.409 174.600 -0.142 0.000 1.029 91 S CA 1.313 59.465 58.200 -0.079 0.000 0.988 91 S CB -0.364 62.797 63.200 -0.065 0.000 0.838 91 S HN 0.345 nan 8.310 nan 0.000 0.462 92 V N 2.936 122.701 119.914 -0.249 0.000 2.307 92 V HA -0.159 3.962 4.120 0.001 0.000 0.245 92 V C 2.057 177.973 176.094 -0.296 0.000 1.045 92 V CA 1.564 63.660 62.300 -0.339 0.000 1.024 92 V CB -0.799 30.761 31.823 -0.438 0.000 0.651 92 V HN 0.406 nan 8.190 nan 0.000 0.449 93 N N -0.552 118.018 118.700 -0.217 0.000 2.104 93 N HA -0.186 4.555 4.740 0.001 0.000 0.190 93 N C 1.830 177.266 175.510 -0.124 0.000 1.024 93 N CA 1.781 54.736 53.050 -0.158 0.000 0.853 93 N CB -0.910 37.520 38.487 -0.096 0.000 1.008 93 N HN 0.574 nan 8.380 nan 0.000 0.424 94 c N 0.725 119.268 118.600 -0.095 0.000 2.466 94 c HA 0.230 4.801 4.570 0.001 0.000 0.278 94 c C 2.724 176.744 174.090 -0.117 0.000 1.288 94 c CA 0.822 57.110 56.329 -0.068 0.000 1.722 94 c CB -1.217 41.282 42.510 -0.018 0.000 2.017 94 c HN 0.457 nan 8.230 nan 0.000 0.488 95 A N 0.501 123.275 122.820 -0.077 0.000 1.940 95 A HA -0.208 4.113 4.320 0.001 0.000 0.219 95 A C 2.191 179.774 177.584 -0.002 0.000 1.176 95 A CA 1.945 54.024 52.037 0.071 0.000 0.631 95 A CB -0.616 18.402 19.000 0.031 0.000 0.814 95 A HN 0.763 nan 8.150 nan 0.000 0.446 96 K N -0.269 120.004 120.400 -0.213 0.000 2.103 96 K HA -0.156 4.165 4.320 0.001 0.000 0.207 96 K C 2.040 178.646 176.600 0.011 0.000 1.048 96 K CA 1.756 57.887 56.287 -0.260 0.000 0.930 96 K CB -0.141 32.062 32.500 -0.494 0.000 0.716 96 K HN 0.482 nan 8.250 nan 0.000 0.444 97 K N 0.507 120.881 120.400 -0.044 0.000 2.062 97 K HA -0.026 4.295 4.320 0.001 0.000 0.205 97 K C 2.066 178.590 176.600 -0.127 0.000 1.051 97 K CA 1.037 57.314 56.287 -0.016 0.000 0.941 97 K CB -0.054 32.450 32.500 0.007 0.000 0.719 97 K HN 0.073 nan 8.250 nan 0.000 0.440 98 I N 0.556 120.897 120.570 -0.382 0.000 2.179 98 I HA -0.251 3.920 4.170 0.001 0.000 0.242 98 I C 2.309 178.265 176.117 -0.269 0.000 1.088 98 I CA 0.953 61.825 61.300 -0.713 0.000 1.357 98 I CB -0.289 37.073 38.000 -1.064 0.000 1.051 98 I HN -0.023 nan 8.210 nan 0.000 0.409 99 V N -0.009 119.906 119.914 0.003 0.000 2.913 99 V HA -0.175 3.946 4.120 0.001 0.000 0.260 99 V C 2.147 178.325 176.094 0.139 0.000 1.098 99 V CA 1.920 64.300 62.300 0.133 0.000 1.121 99 V CB -0.114 31.930 31.823 0.369 0.000 0.714 99 V HN 0.374 nan 8.190 nan 0.000 0.487 100 S N -0.582 115.201 115.700 0.139 0.000 2.603 100 S HA -0.051 4.420 4.470 0.001 0.000 0.220 100 S C 1.299 175.945 174.600 0.076 0.000 0.967 100 S CA 0.733 59.004 58.200 0.120 0.000 0.920 100 S CB -0.206 63.077 63.200 0.139 0.000 0.773 100 S HN 0.718 nan 8.310 nan 0.000 0.529 101 D N 0.779 121.213 120.400 0.058 0.000 2.371 101 D HA 0.168 4.809 4.640 0.001 0.000 0.234 101 D C 1.417 177.741 176.300 0.039 0.000 1.049 101 D CA 0.802 54.843 54.000 0.067 0.000 0.907 101 D CB -0.295 40.577 40.800 0.120 0.000 0.891 101 D HN 0.416 nan 8.370 nan 0.000 0.531 102 G N 0.491 109.313 108.800 0.037 0.000 2.234 102 G HA2 -0.319 3.642 3.960 0.001 0.000 0.235 102 G HA3 -0.319 3.642 3.960 0.001 0.000 0.235 102 G C 1.024 175.938 174.900 0.024 0.000 0.997 102 G CA 0.199 45.316 45.100 0.027 0.000 0.623 102 G HN 0.355 nan 8.290 nan 0.000 0.514 103 N N 0.821 119.528 118.700 0.012 0.000 2.200 103 N HA 0.450 5.191 4.740 0.001 0.000 0.224 103 N C 1.574 177.091 175.510 0.011 0.000 1.179 103 N CA 1.643 54.700 53.050 0.011 0.000 0.877 103 N CB 0.169 38.647 38.487 -0.014 0.000 1.072 103 N HN 1.440 nan 8.380 nan 0.000 0.519 104 G N 1.421 110.239 108.800 0.029 0.000 2.614 104 G HA2 -0.359 3.601 3.960 0.001 0.000 0.303 104 G HA3 -0.359 3.601 3.960 0.001 0.000 0.303 104 G C 0.745 175.504 174.900 -0.235 0.000 1.270 104 G CA 0.566 45.668 45.100 0.003 0.000 0.988 104 G HN 0.320 nan 8.290 nan 0.000 0.551 105 M N 1.580 120.790 119.600 -0.651 0.000 2.628 105 M HA 0.096 4.577 4.480 0.001 0.000 0.232 105 M C 1.711 177.847 176.300 -0.273 0.000 1.128 105 M CA 0.145 54.983 55.300 -0.771 0.000 1.040 105 M CB -0.191 31.130 32.600 -2.132 0.000 1.608 105 M HN 0.408 nan 8.290 nan 0.000 0.507 106 N N 1.146 119.810 118.700 -0.061 0.000 2.573 106 N HA -0.022 4.719 4.740 0.001 0.000 0.187 106 N C 1.614 177.165 175.510 0.067 0.000 1.107 106 N CA 0.709 53.861 53.050 0.170 0.000 0.918 106 N CB -0.012 38.566 38.487 0.152 0.000 0.966 106 N HN 0.359 nan 8.380 nan 0.000 0.448 107 A N -0.068 122.682 122.820 -0.116 0.000 2.070 107 A HA -0.105 4.216 4.320 0.001 0.000 0.220 107 A C 0.548 177.902 177.584 -0.382 0.000 1.159 107 A CA 0.590 52.406 52.037 -0.368 0.000 0.656 107 A CB -0.196 18.306 19.000 -0.830 0.000 0.800 107 A HN 0.272 nan 8.150 nan 0.000 0.453 108 W N -0.340 120.968 121.300 0.014 0.000 2.278 108 W HA 0.375 5.036 4.660 0.002 0.000 0.317 108 W C 1.049 177.657 176.519 0.148 0.000 1.030 108 W CA -0.869 56.520 57.345 0.074 0.000 1.334 108 W CB 1.142 30.628 29.460 0.042 0.000 1.215 108 W HN 0.020 nan 8.180 nan 0.000 0.405 109 V N 4.763 124.829 119.914 0.254 0.000 2.392 109 V HA -0.317 3.804 4.120 0.001 0.000 0.249 109 V C 1.994 178.182 176.094 0.157 0.000 1.059 109 V CA 3.087 65.493 62.300 0.177 0.000 1.051 109 V CB -0.321 31.569 31.823 0.111 0.000 0.658 109 V HN 0.598 nan 8.190 nan 0.000 0.455 110 A N -1.307 121.627 122.820 0.190 0.000 1.969 110 A HA -0.237 4.084 4.320 0.001 0.000 0.218 110 A C 1.924 179.562 177.584 0.090 0.000 1.169 110 A CA 1.752 53.864 52.037 0.124 0.000 0.635 110 A CB -1.006 18.106 19.000 0.187 0.000 0.810 110 A HN 0.877 nan 8.150 nan 0.000 0.445 111 W N 0.533 121.865 121.300 0.054 0.000 2.379 111 W HA -0.120 4.540 4.660 -0.000 0.000 0.307 111 W C 2.375 178.884 176.519 -0.016 0.000 1.200 111 W CA 1.829 59.167 57.345 -0.012 0.000 1.297 111 W CB -0.211 29.221 29.460 -0.048 0.000 1.140 111 W HN 0.248 nan 8.180 nan 0.000 0.507 112 R N 0.125 120.680 120.500 0.092 0.000 2.083 112 R HA -0.210 4.131 4.340 0.001 0.000 0.237 112 R C 1.894 178.058 176.300 -0.227 0.000 1.137 112 R CA 2.032 58.098 56.100 -0.057 0.000 0.951 112 R CB -0.581 29.811 30.300 0.152 0.000 0.851 112 R HN 0.188 nan 8.270 nan 0.000 0.434 113 N N -0.087 118.521 118.700 -0.153 0.000 2.250 113 N HA -0.067 4.674 4.740 0.001 0.000 0.181 113 N C 1.239 176.584 175.510 -0.275 0.000 1.017 113 N CA 1.174 54.119 53.050 -0.175 0.000 0.866 113 N CB 0.092 38.513 38.487 -0.111 0.000 0.985 113 N HN 0.244 nan 8.380 nan 0.000 0.429 114 R N -1.507 118.769 120.500 -0.374 0.000 2.419 114 R HA 0.326 4.667 4.340 0.001 0.000 0.235 114 R C 1.017 177.065 176.300 -0.421 0.000 0.899 114 R CA 0.036 55.831 56.100 -0.509 0.000 1.048 114 R CB 0.490 30.203 30.300 -0.979 0.000 1.182 114 R HN 0.165 nan 8.270 nan 0.000 0.544 115 c N 0.375 118.674 118.600 -0.501 0.000 2.478 115 c HA 0.172 4.742 4.570 0.001 0.000 0.397 115 c C 0.996 174.733 174.090 -0.589 0.000 1.360 115 c CA -0.528 55.521 56.329 -0.467 0.000 2.191 115 c CB 0.044 42.234 42.510 -0.534 0.000 2.654 115 c HN 0.262 nan 8.230 nan 0.000 0.548 116 K N 1.440 121.191 120.400 -1.081 0.000 2.453 116 K HA 0.301 4.621 4.320 0.001 0.000 0.280 116 K C 1.107 177.510 176.600 -0.328 0.000 1.045 116 K CA 1.252 57.036 56.287 -0.838 0.000 1.059 116 K CB -0.261 31.606 32.500 -1.054 0.000 0.901 116 K HN 0.663 nan 8.250 nan 0.000 0.475 117 G N 2.579 111.296 108.800 -0.139 0.000 2.176 117 G HA2 -0.293 3.668 3.960 0.001 0.000 0.253 117 G HA3 -0.293 3.668 3.960 0.001 0.000 0.253 117 G C 0.192 175.067 174.900 -0.042 0.000 0.979 117 G CA 0.582 45.642 45.100 -0.066 0.000 0.641 117 G HN 0.847 nan 8.290 nan 0.000 0.530 118 T N -2.299 112.234 114.554 -0.036 0.000 2.910 118 T HA 0.561 4.912 4.350 0.001 0.000 0.279 118 T C -0.187 174.547 174.700 0.058 0.000 0.989 118 T CA 0.215 62.321 62.100 0.010 0.000 0.968 118 T CB 2.016 70.903 68.868 0.033 0.000 1.135 118 T HN 0.075 nan 8.240 nan 0.000 0.562 119 D N 1.049 121.485 120.400 0.061 0.000 2.508 119 D HA 0.163 4.804 4.640 0.001 0.000 0.224 119 D C 1.556 177.936 176.300 0.133 0.000 1.171 119 D CA -0.554 53.487 54.000 0.068 0.000 1.006 119 D CB -0.196 40.617 40.800 0.023 0.000 1.073 119 D HN 0.501 nan 8.370 nan 0.000 0.513 120 V N 1.435 121.477 119.914 0.214 0.000 2.913 120 V HA -0.182 3.939 4.120 0.001 0.000 0.260 120 V C 1.992 178.311 176.094 0.376 0.000 1.098 120 V CA 1.180 63.723 62.300 0.404 0.000 1.121 120 V CB -0.866 31.160 31.823 0.337 0.000 0.714 120 V HN 0.445 nan 8.190 nan 0.000 0.487 121 Q N 0.498 120.416 119.800 0.198 0.000 2.291 121 Q HA -0.072 4.269 4.340 0.001 0.000 0.206 121 Q C 2.274 178.322 176.000 0.080 0.000 0.976 121 Q CA 1.344 57.233 55.803 0.143 0.000 0.875 121 Q CB -0.336 28.456 28.738 0.090 0.000 0.927 121 Q HN 0.783 nan 8.270 nan 0.000 0.450 122 A N -0.061 122.749 122.820 -0.016 0.000 1.948 122 A HA -0.206 4.115 4.320 0.001 0.000 0.220 122 A C 1.342 178.777 177.584 -0.248 0.000 1.177 122 A CA 1.364 53.281 52.037 -0.200 0.000 0.636 122 A CB -1.097 17.674 19.000 -0.381 0.000 0.815 122 A HN 0.659 nan 8.150 nan 0.000 0.449 123 W N 0.108 121.459 121.300 0.084 0.000 2.525 123 W HA 0.023 4.683 4.660 0.001 0.000 0.259 123 W C 1.779 178.338 176.519 0.068 0.000 1.253 123 W CA 0.939 58.340 57.345 0.093 0.000 1.262 123 W CB -0.213 29.321 29.460 0.122 0.000 1.122 123 W HN 0.541 nan 8.180 nan 0.000 0.607 124 I N -2.876 117.819 120.570 0.208 0.000 4.227 124 I HA 0.327 4.498 4.170 0.001 0.000 0.334 124 I C 0.772 176.932 176.117 0.073 0.000 1.341 124 I CA -0.446 60.936 61.300 0.137 0.000 1.123 124 I CB -0.246 37.835 38.000 0.135 0.000 1.097 124 I HN -0.343 nan 8.210 nan 0.000 0.399 125 R N 2.318 122.843 120.500 0.041 0.000 2.491 125 R HA 0.360 4.700 4.340 0.001 0.000 0.283 125 R C 1.064 177.369 176.300 0.008 0.000 1.072 125 R CA 0.981 57.089 56.100 0.014 0.000 1.048 125 R CB 0.678 30.971 30.300 -0.011 0.000 0.983 125 R HN 0.553 nan 8.270 nan 0.000 0.450 126 G N 1.496 110.302 108.800 0.010 0.000 2.194 126 G HA2 -0.265 3.696 3.960 0.001 0.000 0.236 126 G HA3 -0.265 3.696 3.960 0.001 0.000 0.236 126 G C 0.071 174.980 174.900 0.016 0.000 0.987 126 G CA -0.231 44.874 45.100 0.009 0.000 0.635 126 G HN 0.623 nan 8.290 nan 0.000 0.520 127 c N 1.152 119.766 118.600 0.024 0.000 2.370 127 c HA 0.752 5.323 4.570 0.001 0.000 0.354 127 c C 0.942 175.044 174.090 0.020 0.000 1.218 127 c CA -0.894 55.449 56.329 0.024 0.000 2.154 127 c CB 1.328 43.857 42.510 0.032 0.000 2.391 127 c HN 0.422 nan 8.230 nan 0.000 0.540 128 R N 2.576 123.086 120.500 0.016 0.000 2.391 128 R HA 0.490 4.831 4.340 0.001 0.000 0.310 128 R C -0.753 175.555 176.300 0.012 0.000 1.174 128 R CA 0.035 56.143 56.100 0.013 0.000 1.118 128 R CB -0.003 30.302 30.300 0.009 0.000 1.134 128 R HN 0.717 nan 8.270 nan 0.000 0.524 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.341 4.340 0.001 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.071 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502