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 2jda_1_B DATA FIRST_RESID 4 DATA SEQUENCE HPFTAQIVAV TASGYDSEKG HVPANIADGD VKTRWAASGE SWVQLELDKE DATA SEQUENCE QSIENILIVP FKPTERKLKF SIFYSNDGKN WQPLAEGLET SSADKNGEKL DATA SEQUENCE TFTPVTAKYI KLDTFGTDVN NWSAINEIAI NSAAALPSRA IK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.286 175.328 -0.070 0.000 0.993 4 H CA 0.000 56.054 56.048 0.010 0.000 1.023 4 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 5 P HA 0.014 nan 4.420 nan 0.000 0.233 5 P C 0.411 177.466 177.300 -0.408 0.000 1.167 5 P CA 1.091 64.031 63.100 -0.268 0.000 0.770 5 P CB 0.041 31.403 31.700 -0.563 0.000 0.837 6 F N -0.399 119.588 119.950 0.062 0.000 2.754 6 F HA 0.146 4.673 4.527 0.000 0.000 0.297 6 F C 1.414 177.229 175.800 0.025 0.000 1.122 6 F CA 0.152 58.172 58.000 0.033 0.000 1.400 6 F CB -1.140 37.873 39.000 0.022 0.000 1.117 6 F HN -0.272 nan 8.300 nan 0.000 0.587 7 T N 1.170 115.813 114.554 0.147 0.000 2.900 7 T HA 0.447 4.797 4.350 -0.000 0.000 0.307 7 T C 0.452 175.186 174.700 0.057 0.000 1.065 7 T CA -0.319 61.836 62.100 0.091 0.000 1.105 7 T CB 0.839 69.736 68.868 0.049 0.000 0.979 7 T HN 0.177 nan 8.240 nan 0.000 0.544 8 A N 2.299 125.148 122.820 0.049 0.000 2.388 8 A HA 0.298 4.618 4.320 -0.000 0.000 0.257 8 A C 0.370 177.962 177.584 0.013 0.000 1.095 8 A CA -0.477 51.578 52.037 0.031 0.000 0.791 8 A CB 0.105 19.127 19.000 0.035 0.000 1.029 8 A HN 0.814 nan 8.150 nan 0.000 0.489 9 Q N 1.940 121.740 119.800 0.000 0.000 2.293 9 Q HA 0.350 4.690 4.340 -0.000 0.000 0.263 9 Q C -1.002 174.990 176.000 -0.013 0.000 1.002 9 Q CA 0.026 55.823 55.803 -0.011 0.000 0.910 9 Q CB 0.209 28.939 28.738 -0.013 0.000 1.185 9 Q HN 0.657 nan 8.270 nan 0.000 0.401 10 I N 5.536 126.098 120.570 -0.013 0.000 2.337 10 I HA 0.004 4.174 4.170 -0.000 0.000 0.291 10 I C 1.091 177.199 176.117 -0.014 0.000 1.046 10 I CA -0.330 60.964 61.300 -0.010 0.000 1.324 10 I CB 1.115 39.112 38.000 -0.005 0.000 1.409 10 I HN 0.644 nan 8.210 nan 0.000 0.494 11 V N 3.322 123.226 119.914 -0.016 0.000 3.471 11 V HA 0.518 4.638 4.120 -0.000 0.000 0.258 11 V C 0.689 176.783 176.094 -0.000 0.000 1.192 11 V CA 0.416 62.709 62.300 -0.011 0.000 1.116 11 V CB 0.013 31.827 31.823 -0.016 0.000 0.792 11 V HN 0.687 nan 8.190 nan 0.000 0.459 12 A N -0.182 122.644 122.820 0.010 0.000 2.517 12 A HA 0.777 5.097 4.320 -0.000 0.000 0.297 12 A C -1.146 176.458 177.584 0.034 0.000 1.050 12 A CA -0.371 51.682 52.037 0.027 0.000 0.694 12 A CB 2.041 21.075 19.000 0.055 0.000 1.277 12 A HN 0.393 nan 8.150 nan 0.000 0.400 13 V N 2.065 121.983 119.914 0.006 0.000 2.540 13 V HA 0.820 4.940 4.120 -0.000 0.000 0.302 13 V C 0.313 176.393 176.094 -0.023 0.000 1.035 13 V CA -0.010 62.276 62.300 -0.023 0.000 0.873 13 V CB 1.789 33.557 31.823 -0.091 0.000 0.992 13 V HN 1.220 nan 8.190 nan 0.000 0.428 14 T N 1.152 115.716 114.554 0.017 0.000 2.916 14 T HA 0.975 5.325 4.350 -0.000 0.000 0.292 14 T C -0.502 174.114 174.700 -0.140 0.000 1.064 14 T CA -0.494 61.627 62.100 0.034 0.000 1.011 14 T CB 2.359 71.365 68.868 0.230 0.000 1.152 14 T HN 1.363 nan 8.240 nan 0.000 0.510 15 A N 0.493 123.058 122.820 -0.425 0.000 2.610 15 A HA 0.709 5.029 4.320 -0.000 0.000 0.291 15 A C 1.015 177.809 177.584 -1.318 0.000 1.086 15 A CA -0.180 51.233 52.037 -1.040 0.000 0.677 15 A CB 0.810 19.418 19.000 -0.653 0.000 1.278 15 A HN 1.425 nan 8.150 nan 0.000 0.414 16 S N -0.154 114.463 115.700 -1.806 0.000 2.399 16 S HA 0.370 4.840 4.470 -0.000 0.000 0.231 16 S C 1.039 175.464 174.600 -0.292 0.000 1.022 16 S CA 1.355 58.947 58.200 -1.013 0.000 0.983 16 S CB -0.265 62.426 63.200 -0.848 0.000 0.803 16 S HN 2.444 nan 8.310 nan 0.000 0.480 17 G N -0.482 108.265 108.800 -0.088 0.000 2.349 17 G HA2 0.531 4.491 3.960 -0.000 0.000 0.294 17 G HA3 0.531 4.491 3.960 -0.000 0.000 0.294 17 G C -1.689 173.443 174.900 0.387 0.000 1.380 17 G CA -0.540 44.630 45.100 0.116 0.000 0.811 17 G HN 0.833 nan 8.290 nan 0.000 0.519 18 Y N -1.796 118.565 120.300 0.102 0.000 2.677 18 Y HA 0.679 5.229 4.550 -0.000 0.000 0.334 18 Y C -1.454 174.491 175.900 0.075 0.000 1.196 18 Y CA -1.376 56.796 58.100 0.121 0.000 1.059 18 Y CB 1.556 40.148 38.460 0.220 0.000 1.315 18 Y HN 0.502 nan 8.280 nan 0.000 0.455 19 D N 1.724 122.177 120.400 0.089 0.000 2.383 19 D HA 0.127 4.767 4.640 -0.000 0.000 0.245 19 D C 0.901 177.138 176.300 -0.105 0.000 1.263 19 D CA 0.717 54.706 54.000 -0.017 0.000 0.936 19 D CB 1.004 41.761 40.800 -0.071 0.000 1.053 19 D HN 0.704 nan 8.370 nan 0.000 0.507 20 S N 2.433 117.964 115.700 -0.281 0.000 2.489 20 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 20 S C 1.411 175.956 174.600 -0.092 0.000 0.995 20 S CA 0.265 58.352 58.200 -0.188 0.000 0.934 20 S CB 0.025 63.006 63.200 -0.365 0.000 0.771 20 S HN 0.508 nan 8.310 nan 0.000 0.522 21 E N 1.194 121.320 120.200 -0.124 0.000 2.072 21 E HA 0.029 4.379 4.350 -0.000 0.000 0.190 21 E C 1.575 178.079 176.600 -0.159 0.000 0.982 21 E CA 0.672 57.005 56.400 -0.111 0.000 0.803 21 E CB 0.036 29.680 29.700 -0.093 0.000 0.755 21 E HN 0.316 nan 8.360 nan 0.000 0.453 22 K N -0.324 119.903 120.400 -0.288 0.000 2.426 22 K HA 0.064 4.384 4.320 -0.000 0.000 0.193 22 K C 0.899 177.245 176.600 -0.423 0.000 1.028 22 K CA 0.644 56.661 56.287 -0.450 0.000 1.047 22 K CB 0.801 32.779 32.500 -0.870 0.000 0.821 22 K HN 0.255 nan 8.250 nan 0.000 0.513 23 G N 2.929 111.597 108.800 -0.220 0.000 2.273 23 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.280 23 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.280 23 G C -0.303 174.601 174.900 0.008 0.000 1.047 23 G CA 0.060 45.139 45.100 -0.036 0.000 0.869 23 G HN 0.396 nan 8.290 nan 0.000 0.502 24 H N -0.087 119.017 119.070 0.058 0.000 2.970 24 H HA 0.321 4.877 4.556 0.000 0.000 0.226 24 H C 1.347 176.768 175.328 0.156 0.000 1.909 24 H CA 0.358 56.416 56.048 0.016 0.000 1.388 24 H CB -0.737 28.936 29.762 -0.148 0.000 1.773 24 H HN 0.627 nan 8.280 nan 0.000 0.559 25 V N -0.311 119.725 119.914 0.203 0.000 3.003 25 V HA 0.130 4.250 4.120 -0.000 0.000 0.305 25 V C -1.548 174.627 176.094 0.136 0.000 1.078 25 V CA -1.665 60.648 62.300 0.021 0.000 1.083 25 V CB 1.170 32.893 31.823 -0.167 0.000 1.039 25 V HN 0.120 nan 8.190 nan 0.000 0.481 26 P HA -0.119 nan 4.420 nan 0.000 0.216 26 P C 1.551 178.794 177.300 -0.095 0.000 1.153 26 P CA 2.384 65.407 63.100 -0.129 0.000 0.858 26 P CB -0.014 31.506 31.700 -0.299 0.000 0.789 27 A N -0.703 122.068 122.820 -0.081 0.000 2.125 27 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 27 A C 1.967 179.544 177.584 -0.012 0.000 1.156 27 A CA 1.466 53.471 52.037 -0.052 0.000 0.671 27 A CB -1.680 17.289 19.000 -0.052 0.000 0.794 27 A HN 0.257 nan 8.150 nan 0.000 0.459 28 N N -0.590 118.125 118.700 0.025 0.000 2.443 28 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 28 N C 1.452 176.993 175.510 0.051 0.000 1.037 28 N CA 0.767 53.846 53.050 0.048 0.000 0.896 28 N CB -0.216 38.321 38.487 0.084 0.000 0.959 28 N HN 0.589 nan 8.380 nan 0.000 0.442 29 I N 0.067 120.668 120.570 0.053 0.000 3.111 29 I HA -0.077 4.093 4.170 -0.000 0.000 0.272 29 I C 0.898 177.020 176.117 0.009 0.000 1.268 29 I CA 0.488 61.816 61.300 0.047 0.000 1.467 29 I CB 0.196 38.207 38.000 0.018 0.000 1.087 29 I HN 0.039 nan 8.210 nan 0.000 0.467 30 A N -0.211 122.604 122.820 -0.007 0.000 2.592 30 A HA 0.148 4.468 4.320 -0.000 0.000 0.290 30 A C 0.614 178.183 177.584 -0.025 0.000 0.998 30 A CA -0.070 51.956 52.037 -0.019 0.000 0.983 30 A CB -0.261 18.724 19.000 -0.024 0.000 1.240 30 A HN 0.431 nan 8.150 nan 0.000 0.535 31 D N -1.572 118.818 120.400 -0.017 0.000 2.349 31 D HA 0.248 4.888 4.640 -0.000 0.000 0.214 31 D C 1.212 177.495 176.300 -0.027 0.000 1.063 31 D CA 0.673 54.661 54.000 -0.019 0.000 0.847 31 D CB -0.236 40.560 40.800 -0.007 0.000 0.933 31 D HN 0.825 nan 8.370 nan 0.000 0.513 32 G N 0.488 109.267 108.800 -0.036 0.000 2.168 32 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 32 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 32 G C -0.292 174.600 174.900 -0.015 0.000 0.977 32 G CA 0.297 45.369 45.100 -0.047 0.000 0.659 32 G HN 0.560 nan 8.290 nan 0.000 0.533 33 D N 0.410 120.809 120.400 -0.002 0.000 2.441 33 D HA 0.462 5.102 4.640 -0.000 0.000 0.231 33 D C 1.774 178.083 176.300 0.016 0.000 1.073 33 D CA 0.042 54.048 54.000 0.010 0.000 0.850 33 D CB 1.267 42.074 40.800 0.012 0.000 1.062 33 D HN 0.484 nan 8.370 nan 0.000 0.524 34 V N 2.260 122.186 119.914 0.021 0.000 3.078 34 V HA -0.097 4.023 4.120 -0.000 0.000 0.265 34 V C 1.660 177.775 176.094 0.035 0.000 1.122 34 V CA 1.060 63.377 62.300 0.028 0.000 1.141 34 V CB -0.641 31.199 31.823 0.029 0.000 0.735 34 V HN 0.328 nan 8.190 nan 0.000 0.498 35 K N 1.582 121.999 120.400 0.029 0.000 2.296 35 K HA 0.069 4.389 4.320 -0.000 0.000 0.200 35 K C 1.072 177.683 176.600 0.019 0.000 1.048 35 K CA 1.006 57.312 56.287 0.032 0.000 0.966 35 K CB -0.083 32.433 32.500 0.027 0.000 0.754 35 K HN 0.759 nan 8.250 nan 0.000 0.466 36 T N 0.369 114.931 114.554 0.014 0.000 2.907 36 T HA 0.431 4.781 4.350 -0.000 0.000 0.284 36 T C -0.297 174.394 174.700 -0.014 0.000 1.004 36 T CA -1.053 61.049 62.100 0.004 0.000 1.063 36 T CB 1.435 70.318 68.868 0.025 0.000 0.992 36 T HN 0.207 nan 8.240 nan 0.000 0.483 37 R N 1.359 121.819 120.500 -0.067 0.000 2.771 37 R HA 0.583 4.923 4.340 -0.000 0.000 0.274 37 R C -1.695 174.608 176.300 0.005 0.000 0.987 37 R CA -1.214 54.832 56.100 -0.091 0.000 0.908 37 R CB 1.152 31.262 30.300 -0.318 0.000 1.213 37 R HN 0.700 nan 8.270 nan 0.000 0.468 38 W N 2.343 123.591 121.300 -0.086 0.000 2.315 38 W HA 0.631 5.290 4.660 -0.000 0.000 0.316 38 W C -1.402 175.092 176.519 -0.042 0.000 1.211 38 W CA -0.107 57.221 57.345 -0.027 0.000 1.201 38 W CB 1.389 30.832 29.460 -0.027 0.000 1.184 38 W HN 0.843 nan 8.180 nan 0.000 0.544 39 A N 4.316 126.675 122.820 -0.768 0.000 2.455 39 A HA 0.935 5.255 4.320 -0.000 0.000 0.300 39 A C -1.600 175.629 177.584 -0.591 0.000 1.040 39 A CA -0.374 51.219 52.037 -0.741 0.000 0.697 39 A CB 1.163 19.912 19.000 -0.418 0.000 1.265 39 A HN 1.464 nan 8.150 nan 0.000 0.407 40 A N 0.878 123.417 122.820 -0.468 0.000 2.594 40 A HA 0.870 5.189 4.320 -0.000 0.000 0.295 40 A C -0.220 177.170 177.584 -0.324 0.000 1.071 40 A CA 0.133 52.028 52.037 -0.236 0.000 0.685 40 A CB 1.222 20.066 19.000 -0.260 0.000 1.285 40 A HN 2.136 nan 8.150 nan 0.000 0.405 41 S N 0.506 115.826 115.700 -0.633 0.000 2.593 41 S HA 0.890 5.360 4.470 -0.000 0.000 0.297 41 S C 0.576 174.935 174.600 -0.402 0.000 1.112 41 S CA 0.116 57.819 58.200 -0.829 0.000 1.043 41 S CB 1.142 63.492 63.200 -1.417 0.000 1.054 41 S HN 2.789 nan 8.310 nan 0.000 0.516 42 G N 1.394 110.014 108.800 -0.299 0.000 2.741 42 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.222 42 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.222 42 G C -0.834 174.050 174.900 -0.027 0.000 1.364 42 G CA -0.563 44.459 45.100 -0.130 0.000 0.866 42 G HN 0.954 nan 8.290 nan 0.000 0.555 43 E N 0.455 120.693 120.200 0.064 0.000 2.366 43 E HA 0.460 4.810 4.350 -0.000 0.000 0.266 43 E C 0.177 176.841 176.600 0.108 0.000 1.015 43 E CA 0.657 57.156 56.400 0.164 0.000 0.906 43 E CB 0.690 30.547 29.700 0.262 0.000 0.979 43 E HN 0.517 nan 8.360 nan 0.000 0.443 44 S N 2.752 118.512 115.700 0.100 0.000 2.732 44 S HA 0.653 5.123 4.470 -0.000 0.000 0.293 44 S C -1.271 173.443 174.600 0.191 0.000 1.159 44 S CA -1.022 57.237 58.200 0.098 0.000 0.847 44 S CB 1.450 64.721 63.200 0.117 0.000 1.169 44 S HN 0.599 nan 8.310 nan 0.000 0.501 45 W N -0.417 120.959 121.300 0.128 0.000 3.213 45 W HA 0.805 5.465 4.660 -0.000 0.000 0.318 45 W C -2.240 174.156 176.519 -0.205 0.000 1.248 45 W CA -0.845 56.477 57.345 -0.038 0.000 1.187 45 W CB 0.743 30.115 29.460 -0.146 0.000 1.403 45 W HN 0.606 nan 8.180 nan 0.000 0.556 46 V N 1.994 121.845 119.914 -0.104 0.000 2.760 46 V HA 0.459 4.579 4.120 -0.000 0.000 0.309 46 V C -1.149 174.947 176.094 0.003 0.000 1.077 46 V CA -0.395 61.657 62.300 -0.414 0.000 0.910 46 V CB 2.045 33.166 31.823 -1.171 0.000 1.008 46 V HN 0.697 nan 8.190 nan 0.000 0.424 47 Q N 5.267 125.139 119.800 0.120 0.000 2.340 47 Q HA 0.689 5.029 4.340 -0.000 0.000 0.268 47 Q C -2.012 174.073 176.000 0.140 0.000 1.031 47 Q CA -0.754 55.156 55.803 0.179 0.000 0.804 47 Q CB 2.050 30.951 28.738 0.272 0.000 1.286 47 Q HN 0.815 nan 8.270 nan 0.000 0.448 48 L N 3.077 124.401 121.223 0.169 0.000 2.325 48 L HA 0.529 4.869 4.340 -0.000 0.000 0.281 48 L C -0.406 176.568 176.870 0.174 0.000 1.004 48 L CA -0.602 54.314 54.840 0.126 0.000 0.823 48 L CB 1.744 43.852 42.059 0.082 0.000 1.236 48 L HN 0.639 nan 8.230 nan 0.000 0.415 49 E N 4.099 124.366 120.200 0.111 0.000 2.156 49 E HA 0.478 4.828 4.350 -0.000 0.000 0.279 49 E C -1.000 175.547 176.600 -0.089 0.000 0.965 49 E CA -0.648 55.728 56.400 -0.040 0.000 0.789 49 E CB 1.249 30.956 29.700 0.010 0.000 1.098 49 E HN 0.521 nan 8.360 nan 0.000 0.397 50 L N 3.548 124.677 121.223 -0.157 0.000 2.439 50 L HA 0.095 4.435 4.340 -0.000 0.000 0.261 50 L C 1.673 178.478 176.870 -0.108 0.000 1.153 50 L CA -0.557 54.225 54.840 -0.097 0.000 0.808 50 L CB 0.638 42.652 42.059 -0.075 0.000 1.126 50 L HN 0.753 nan 8.230 nan 0.000 0.460 51 D N 0.961 121.323 120.400 -0.062 0.000 2.178 51 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 51 D C 0.182 176.447 176.300 -0.058 0.000 0.980 51 D CA 1.249 55.218 54.000 -0.051 0.000 0.842 51 D CB 0.172 40.955 40.800 -0.029 0.000 0.948 51 D HN 0.631 nan 8.370 nan 0.000 0.472 52 K N -0.699 119.664 120.400 -0.062 0.000 2.556 52 K HA 0.259 4.579 4.320 -0.000 0.000 0.274 52 K C -0.785 175.779 176.600 -0.060 0.000 0.966 52 K CA -0.955 55.298 56.287 -0.056 0.000 0.865 52 K CB 1.947 34.429 32.500 -0.030 0.000 1.444 52 K HN -0.112 nan 8.250 nan 0.000 0.433 53 E N 2.157 122.326 120.200 -0.053 0.000 2.414 53 E HA -0.049 4.301 4.350 -0.000 0.000 0.263 53 E C -1.018 175.572 176.600 -0.015 0.000 1.000 53 E CA 0.564 56.943 56.400 -0.034 0.000 0.914 53 E CB 0.598 30.286 29.700 -0.019 0.000 0.948 53 E HN 0.615 nan 8.360 nan 0.000 0.444 54 Q N 1.599 121.395 119.800 -0.005 0.000 2.756 54 Q HA 0.244 4.584 4.340 -0.000 0.000 0.295 54 Q C -1.351 174.654 176.000 0.008 0.000 0.903 54 Q CA -0.971 54.834 55.803 0.003 0.000 0.768 54 Q CB 0.808 29.550 28.738 0.006 0.000 1.472 54 Q HN 0.348 nan 8.270 nan 0.000 0.416 55 S N 0.589 116.294 115.700 0.008 0.000 2.510 55 S HA 0.431 4.901 4.470 -0.000 0.000 0.279 55 S C -0.377 174.239 174.600 0.026 0.000 1.284 55 S CA -0.402 57.803 58.200 0.007 0.000 1.059 55 S CB -0.266 62.933 63.200 -0.001 0.000 0.901 55 S HN 0.384 nan 8.310 nan 0.000 0.491 56 I N 4.675 125.278 120.570 0.055 0.000 2.406 56 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 56 I C 0.337 176.537 176.117 0.138 0.000 0.999 56 I CA -0.300 61.075 61.300 0.125 0.000 1.124 56 I CB 1.884 40.008 38.000 0.206 0.000 1.289 56 I HN 0.701 nan 8.210 nan 0.000 0.441 57 E N 3.576 123.736 120.200 -0.067 0.000 2.474 57 E HA 0.093 4.443 4.350 -0.000 0.000 0.215 57 E C -0.537 175.515 176.600 -0.913 0.000 0.867 57 E CA -0.124 56.041 56.400 -0.391 0.000 1.135 57 E CB 0.591 30.161 29.700 -0.217 0.000 1.147 57 E HN 0.766 nan 8.360 nan 0.000 0.534 58 N N 0.582 118.946 118.700 -0.561 0.000 2.823 58 N HA 0.322 5.062 4.740 -0.000 0.000 0.251 58 N C -1.427 174.119 175.510 0.059 0.000 1.392 58 N CA -1.013 51.772 53.050 -0.442 0.000 0.864 58 N CB 1.174 39.512 38.487 -0.248 0.000 1.481 58 N HN 0.038 nan 8.380 nan 0.000 0.508 59 I N -1.636 119.053 120.570 0.200 0.000 2.608 59 I HA 0.705 4.875 4.170 -0.000 0.000 0.295 59 I C -1.589 174.602 176.117 0.123 0.000 1.049 59 I CA -1.327 60.089 61.300 0.194 0.000 1.063 59 I CB 1.837 39.983 38.000 0.244 0.000 1.248 59 I HN 0.591 nan 8.210 nan 0.000 0.424 60 L N 7.528 128.801 121.223 0.084 0.000 2.275 60 L HA 0.644 4.984 4.340 -0.000 0.000 0.288 60 L C -1.101 175.798 176.870 0.050 0.000 1.046 60 L CA -0.101 54.776 54.840 0.061 0.000 0.805 60 L CB 1.196 43.283 42.059 0.046 0.000 1.193 60 L HN 0.769 nan 8.230 nan 0.000 0.426 61 I N 5.511 126.105 120.570 0.040 0.000 2.465 61 I HA 0.527 4.697 4.170 -0.000 0.000 0.291 61 I C -1.286 174.837 176.117 0.010 0.000 1.014 61 I CA -0.727 60.575 61.300 0.003 0.000 1.093 61 I CB 1.861 39.823 38.000 -0.062 0.000 1.267 61 I HN 0.414 nan 8.210 nan 0.000 0.431 62 V N 9.108 129.029 119.914 0.011 0.000 2.289 62 V HA 0.394 4.514 4.120 -0.000 0.000 0.272 62 V C -2.215 173.898 176.094 0.032 0.000 1.026 62 V CA -1.439 60.874 62.300 0.023 0.000 0.807 62 V CB 0.733 32.573 31.823 0.029 0.000 1.044 62 V HN 0.607 nan 8.190 nan 0.000 0.443 63 P HA 0.191 nan 4.420 nan 0.000 0.274 63 P C -0.378 176.985 177.300 0.105 0.000 1.246 63 P CA -0.456 62.678 63.100 0.055 0.000 0.795 63 P CB 0.851 32.570 31.700 0.032 0.000 1.006 64 F N 2.478 122.402 119.950 -0.043 0.000 2.518 64 F HA 0.100 4.627 4.527 0.000 0.000 0.359 64 F C 1.120 176.895 175.800 -0.043 0.000 1.118 64 F CA 0.180 58.142 58.000 -0.063 0.000 1.287 64 F CB -0.105 38.831 39.000 -0.108 0.000 1.132 64 F HN 0.415 nan 8.300 nan 0.000 0.587 65 K N 4.622 124.610 120.400 -0.688 0.000 3.278 65 K HA -0.154 4.166 4.320 -0.000 0.000 0.270 65 K C -2.128 174.334 176.600 -0.230 0.000 0.955 65 K CA 0.519 56.471 56.287 -0.559 0.000 0.723 65 K CB -1.015 31.037 32.500 -0.746 0.000 1.382 65 K HN 0.508 nan 8.250 nan 0.000 0.461 66 P HA -0.205 nan 4.420 nan 0.000 0.220 66 P C 1.211 178.486 177.300 -0.042 0.000 1.148 66 P CA 1.627 64.696 63.100 -0.052 0.000 0.803 66 P CB 0.001 31.685 31.700 -0.026 0.000 0.782 67 T N -3.945 110.571 114.554 -0.062 0.000 3.113 67 T HA 0.100 4.450 4.350 -0.000 0.000 0.256 67 T C 1.424 176.098 174.700 -0.044 0.000 1.131 67 T CA 0.511 62.586 62.100 -0.043 0.000 1.074 67 T CB -0.397 68.445 68.868 -0.043 0.000 0.944 67 T HN 0.198 nan 8.240 nan 0.000 0.516 68 E N 0.356 120.517 120.200 -0.064 0.000 2.399 68 E HA 0.209 4.559 4.350 -0.000 0.000 0.205 68 E C 0.198 176.781 176.600 -0.029 0.000 0.906 68 E CA -0.119 56.248 56.400 -0.056 0.000 0.998 68 E CB 0.674 30.319 29.700 -0.092 0.000 1.002 68 E HN 0.318 nan 8.360 nan 0.000 0.501 69 R N 1.231 121.717 120.500 -0.022 0.000 2.621 69 R HA 0.435 4.775 4.340 -0.000 0.000 0.284 69 R C -0.857 175.469 176.300 0.044 0.000 0.998 69 R CA -0.569 55.540 56.100 0.014 0.000 0.895 69 R CB 1.863 32.172 30.300 0.016 0.000 1.195 69 R HN -0.142 nan 8.270 nan 0.000 0.450 70 K N 2.343 122.785 120.400 0.069 0.000 2.263 70 K HA 0.277 4.597 4.320 -0.000 0.000 0.272 70 K C -0.386 176.297 176.600 0.139 0.000 1.033 70 K CA -0.870 55.477 56.287 0.101 0.000 0.884 70 K CB 1.376 33.932 32.500 0.094 0.000 1.107 70 K HN 0.230 nan 8.250 nan 0.000 0.460 71 L N 3.635 124.960 121.223 0.171 0.000 2.331 71 L HA 0.163 4.503 4.340 -0.000 0.000 0.278 71 L C -0.655 176.425 176.870 0.350 0.000 1.106 71 L CA 0.285 55.255 54.840 0.217 0.000 0.824 71 L CB 0.350 42.501 42.059 0.153 0.000 1.142 71 L HN 0.407 nan 8.230 nan 0.000 0.443 72 K N 6.720 127.321 120.400 0.335 0.000 2.211 72 K HA 0.610 4.930 4.320 -0.000 0.000 0.275 72 K C -1.122 175.761 176.600 0.472 0.000 1.024 72 K CA -0.248 56.269 56.287 0.383 0.000 0.887 72 K CB 1.068 33.786 32.500 0.364 0.000 1.084 72 K HN 0.581 nan 8.250 nan 0.000 0.463 73 F N -2.037 118.030 119.950 0.195 0.000 2.741 73 F HA 0.566 5.093 4.527 -0.000 0.000 0.311 73 F C -1.213 174.673 175.800 0.143 0.000 1.149 73 F CA -0.994 57.016 58.000 0.017 0.000 0.930 73 F CB 1.354 40.341 39.000 -0.022 0.000 1.312 73 F HN 0.236 nan 8.300 nan 0.000 0.450 74 S N 1.095 116.873 115.700 0.130 0.000 2.568 74 S HA 0.858 5.328 4.470 -0.000 0.000 0.293 74 S C -1.207 173.406 174.600 0.022 0.000 1.089 74 S CA -0.654 57.542 58.200 -0.006 0.000 0.945 74 S CB 1.949 65.247 63.200 0.165 0.000 1.077 74 S HN 0.579 nan 8.310 nan 0.000 0.485 75 I N 1.149 121.548 120.570 -0.284 0.000 2.545 75 I HA 0.670 4.840 4.170 -0.000 0.000 0.292 75 I C -1.178 174.610 176.117 -0.547 0.000 1.040 75 I CA -0.450 60.747 61.300 -0.172 0.000 1.068 75 I CB 1.008 39.000 38.000 -0.013 0.000 1.251 75 I HN 0.433 nan 8.210 nan 0.000 0.424 76 F N 3.882 123.858 119.950 0.043 0.000 2.588 76 F HA 0.692 5.219 4.527 0.000 0.000 0.314 76 F C -0.490 175.482 175.800 0.286 0.000 1.069 76 F CA -0.829 57.229 58.000 0.097 0.000 0.931 76 F CB 1.879 40.910 39.000 0.051 0.000 1.260 76 F HN 0.505 nan 8.300 nan 0.000 0.465 77 Y N -0.534 120.027 120.300 0.435 0.000 2.562 77 Y HA 0.847 5.397 4.550 0.000 0.000 0.343 77 Y C -0.628 175.436 175.900 0.274 0.000 1.025 77 Y CA -1.388 56.926 58.100 0.356 0.000 1.082 77 Y CB 1.878 40.423 38.460 0.143 0.000 1.264 77 Y HN 0.557 nan 8.280 nan 0.000 0.478 78 S N 0.767 116.581 115.700 0.191 0.000 2.537 78 S HA 0.289 4.759 4.470 -0.000 0.000 0.271 78 S C -1.045 173.595 174.600 0.068 0.000 1.148 78 S CA -0.772 57.287 58.200 -0.235 0.000 0.868 78 S CB 1.354 63.804 63.200 -1.250 0.000 1.115 78 S HN 0.815 nan 8.310 nan 0.000 0.461 79 N N 1.368 120.077 118.700 0.015 0.000 2.230 79 N HA 0.189 4.929 4.740 -0.000 0.000 0.202 79 N C 0.056 175.607 175.510 0.067 0.000 1.119 79 N CA 0.537 53.640 53.050 0.089 0.000 0.851 79 N CB 0.377 38.906 38.487 0.070 0.000 0.990 79 N HN 0.712 nan 8.380 nan 0.000 0.497 80 D N -3.141 117.195 120.400 -0.107 0.000 2.490 80 D HA 0.208 4.848 4.640 -0.000 0.000 0.246 80 D C 1.130 177.146 176.300 -0.472 0.000 1.196 80 D CA 0.472 54.373 54.000 -0.165 0.000 0.812 80 D CB -0.411 40.282 40.800 -0.178 0.000 1.191 80 D HN -0.002 nan 8.370 nan 0.000 0.531 81 G N 0.897 109.109 108.800 -0.981 0.000 2.168 81 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.263 81 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.263 81 G C 0.964 175.468 174.900 -0.660 0.000 0.977 81 G CA 0.924 45.307 45.100 -1.195 0.000 0.659 81 G HN 0.483 nan 8.290 nan 0.000 0.533 82 K N -1.085 118.907 120.400 -0.679 0.000 2.443 82 K HA 0.142 4.462 4.320 -0.000 0.000 0.200 82 K C 0.262 176.594 176.600 -0.446 0.000 1.278 82 K CA -0.078 55.979 56.287 -0.383 0.000 0.925 82 K CB 0.480 32.830 32.500 -0.249 0.000 1.225 82 K HN 0.221 nan 8.250 nan 0.000 0.514 83 N N 0.472 118.781 118.700 -0.651 0.000 2.407 83 N HA 0.204 4.944 4.740 -0.000 0.000 0.277 83 N C -1.533 173.558 175.510 -0.699 0.000 0.995 83 N CA -0.282 52.485 53.050 -0.470 0.000 0.903 83 N CB 1.198 39.518 38.487 -0.278 0.000 1.218 83 N HN 0.011 nan 8.380 nan 0.000 0.487 84 W N 0.875 122.049 121.300 -0.210 0.000 2.606 84 W HA 0.418 5.077 4.660 -0.000 0.000 0.332 84 W C 0.283 176.677 176.519 -0.208 0.000 1.052 84 W CA -0.666 56.541 57.345 -0.230 0.000 1.223 84 W CB 1.415 30.688 29.460 -0.311 0.000 1.383 84 W HN 0.056 nan 8.180 nan 0.000 0.524 85 Q N 3.443 123.135 119.800 -0.180 0.000 2.365 85 Q HA 0.395 4.735 4.340 -0.000 0.000 0.269 85 Q C -2.429 173.532 176.000 -0.065 0.000 1.061 85 Q CA -2.020 53.648 55.803 -0.226 0.000 0.816 85 Q CB 2.386 30.775 28.738 -0.581 0.000 1.325 85 Q HN 0.111 nan 8.270 nan 0.000 0.446 86 P HA 0.173 nan 4.420 nan 0.000 0.280 86 P C 0.267 177.516 177.300 -0.085 0.000 1.244 86 P CA -0.103 62.880 63.100 -0.195 0.000 0.784 86 P CB 1.064 32.654 31.700 -0.183 0.000 0.913 87 L N 1.778 122.894 121.223 -0.178 0.000 2.162 87 L HA 0.241 4.581 4.340 -0.000 0.000 0.205 87 L C 1.156 177.924 176.870 -0.170 0.000 1.086 87 L CA 1.003 55.740 54.840 -0.172 0.000 0.778 87 L CB -0.192 41.615 42.059 -0.420 0.000 0.928 87 L HN 0.476 nan 8.230 nan 0.000 0.446 88 A N -0.398 122.270 122.820 -0.254 0.000 2.594 88 A HA 0.570 4.890 4.320 -0.000 0.000 0.296 88 A C -1.281 176.132 177.584 -0.286 0.000 1.056 88 A CA -0.622 51.293 52.037 -0.204 0.000 0.693 88 A CB 1.200 20.112 19.000 -0.146 0.000 1.278 88 A HN 0.050 nan 8.150 nan 0.000 0.408 89 E N 0.006 120.090 120.200 -0.194 0.000 2.238 89 E HA 0.555 4.905 4.350 -0.000 0.000 0.267 89 E C 0.474 177.014 176.600 -0.099 0.000 0.887 89 E CA -0.368 55.949 56.400 -0.138 0.000 0.769 89 E CB 1.841 31.507 29.700 -0.058 0.000 1.187 89 E HN 2.024 nan 8.360 nan 0.000 0.416 90 G N 2.358 111.133 108.800 -0.042 0.000 2.198 90 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 90 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 90 G C 0.043 174.877 174.900 -0.110 0.000 1.042 90 G CA 0.028 45.105 45.100 -0.038 0.000 0.791 90 G HN 0.331 nan 8.290 nan 0.000 0.502 91 L N -0.509 120.544 121.223 -0.284 0.000 2.453 91 L HA 0.577 4.917 4.340 -0.000 0.000 0.261 91 L C 0.781 177.505 176.870 -0.244 0.000 1.179 91 L CA -0.239 54.373 54.840 -0.380 0.000 0.813 91 L CB 0.787 42.361 42.059 -0.809 0.000 1.110 91 L HN 0.248 nan 8.230 nan 0.000 0.466 92 E N -0.060 120.106 120.200 -0.056 0.000 2.266 92 E HA 0.286 4.636 4.350 -0.000 0.000 0.268 92 E C -0.744 175.988 176.600 0.219 0.000 0.879 92 E CA -0.702 55.774 56.400 0.126 0.000 0.762 92 E CB 2.072 31.831 29.700 0.099 0.000 1.199 92 E HN 0.639 nan 8.360 nan 0.000 0.422 93 T N -1.072 113.684 114.554 0.337 0.000 2.856 93 T HA 0.022 4.372 4.350 -0.000 0.000 0.306 93 T C 1.096 175.881 174.700 0.141 0.000 1.062 93 T CA -0.317 61.932 62.100 0.248 0.000 1.083 93 T CB 0.954 69.938 68.868 0.193 0.000 0.984 93 T HN 0.454 nan 8.240 nan 0.000 0.542 94 S N -0.176 115.588 115.700 0.105 0.000 2.556 94 S HA 0.219 4.689 4.470 -0.000 0.000 0.216 94 S C 0.928 175.559 174.600 0.051 0.000 0.970 94 S CA 0.161 58.404 58.200 0.071 0.000 0.912 94 S CB -0.615 62.622 63.200 0.061 0.000 0.790 94 S HN 1.355 nan 8.310 nan 0.000 0.504 95 S N -0.118 115.612 115.700 0.049 0.000 3.628 95 S HA -0.177 4.293 4.470 -0.000 0.000 0.373 95 S C 0.602 175.211 174.600 0.016 0.000 0.968 95 S CA 0.662 58.879 58.200 0.028 0.000 1.215 95 S CB -1.593 61.624 63.200 0.029 0.000 0.912 95 S HN 1.341 nan 8.310 nan 0.000 0.495 96 A N 0.949 123.778 122.820 0.015 0.000 1.748 96 A HA 0.438 4.758 4.320 -0.000 0.000 0.171 96 A C 0.174 177.761 177.584 0.005 0.000 1.736 96 A CA 0.483 52.526 52.037 0.009 0.000 1.179 96 A CB -0.128 18.881 19.000 0.015 0.000 0.961 96 A HN 0.613 nan 8.150 nan 0.000 0.653 97 D N 1.456 121.862 120.400 0.011 0.000 2.401 97 D HA 0.122 4.761 4.640 -0.000 0.000 0.254 97 D C 1.165 177.467 176.300 0.003 0.000 1.192 97 D CA 0.294 54.299 54.000 0.008 0.000 0.885 97 D CB 1.108 41.918 40.800 0.016 0.000 1.147 97 D HN 0.483 nan 8.370 nan 0.000 0.478 98 K N 2.943 123.341 120.400 -0.003 0.000 2.360 98 K HA -0.108 4.212 4.320 -0.000 0.000 0.201 98 K C 0.541 177.141 176.600 -0.000 0.000 1.046 98 K CA 0.820 57.101 56.287 -0.009 0.000 0.945 98 K CB 0.090 32.582 32.500 -0.014 0.000 0.750 98 K HN 0.197 nan 8.250 nan 0.000 0.464 99 N N 1.105 119.810 118.700 0.008 0.000 2.398 99 N HA 0.061 4.801 4.740 -0.000 0.000 0.188 99 N C 0.708 176.230 175.510 0.020 0.000 1.122 99 N CA 0.915 53.974 53.050 0.015 0.000 0.866 99 N CB 0.762 39.259 38.487 0.017 0.000 0.970 99 N HN 0.507 nan 8.380 nan 0.000 0.462 100 G N 1.137 109.949 108.800 0.020 0.000 2.593 100 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.237 100 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.237 100 G C -0.881 174.040 174.900 0.036 0.000 1.312 100 G CA -0.467 44.649 45.100 0.028 0.000 0.896 100 G HN 0.310 nan 8.290 nan 0.000 0.574 101 E N -0.474 119.753 120.200 0.046 0.000 2.340 101 E HA 0.536 4.886 4.350 -0.000 0.000 0.273 101 E C -0.686 175.952 176.600 0.063 0.000 0.891 101 E CA -0.873 55.562 56.400 0.059 0.000 0.757 101 E CB 2.411 32.161 29.700 0.084 0.000 1.231 101 E HN 0.542 nan 8.360 nan 0.000 0.439 102 K N 3.293 123.726 120.400 0.056 0.000 2.316 102 K HA 0.352 4.672 4.320 -0.000 0.000 0.267 102 K C -1.116 175.522 176.600 0.063 0.000 1.025 102 K CA -0.368 55.949 56.287 0.050 0.000 0.896 102 K CB 0.434 32.947 32.500 0.020 0.000 1.124 102 K HN 0.417 nan 8.250 nan 0.000 0.451 103 L N 4.447 125.735 121.223 0.108 0.000 2.275 103 L HA 0.368 4.708 4.340 -0.000 0.000 0.288 103 L C 0.344 177.266 176.870 0.087 0.000 1.046 103 L CA -0.698 54.240 54.840 0.163 0.000 0.805 103 L CB 1.327 43.556 42.059 0.284 0.000 1.193 103 L HN 0.722 nan 8.230 nan 0.000 0.426 104 T N -0.262 114.301 114.554 0.016 0.000 2.912 104 T HA 0.851 5.201 4.350 -0.000 0.000 0.288 104 T C -0.583 174.060 174.700 -0.096 0.000 1.030 104 T CA -0.623 61.330 62.100 -0.245 0.000 1.020 104 T CB 1.946 70.710 68.868 -0.174 0.000 1.056 104 T HN 0.378 nan 8.240 nan 0.000 0.480 105 F N -2.298 117.661 119.950 0.014 0.000 2.741 105 F HA 0.626 5.153 4.527 0.000 0.000 0.313 105 F C -0.322 175.475 175.800 -0.005 0.000 1.153 105 F CA -1.490 56.516 58.000 0.010 0.000 0.931 105 F CB 0.232 39.244 39.000 0.021 0.000 1.335 105 F HN 0.544 nan 8.300 nan 0.000 0.460 106 T N 2.916 117.612 114.554 0.237 0.000 2.866 106 T HA 0.202 4.552 4.350 -0.000 0.000 0.293 106 T C -2.445 172.359 174.700 0.175 0.000 1.005 106 T CA -0.150 62.031 62.100 0.134 0.000 1.162 106 T CB -0.164 68.765 68.868 0.101 0.000 0.968 106 T HN 0.282 nan 8.240 nan 0.000 0.530 107 P HA 0.229 nan 4.420 nan 0.000 0.268 107 P C -0.699 176.604 177.300 0.005 0.000 1.205 107 P CA -0.383 62.749 63.100 0.054 0.000 0.771 107 P CB 0.410 32.105 31.700 -0.008 0.000 0.858 108 V N -0.273 119.619 119.914 -0.037 0.000 2.735 108 V HA 0.701 4.821 4.120 -0.000 0.000 0.310 108 V C -0.174 175.830 176.094 -0.150 0.000 1.061 108 V CA -0.864 61.288 62.300 -0.248 0.000 0.913 108 V CB 1.558 32.924 31.823 -0.762 0.000 1.005 108 V HN 0.587 nan 8.190 nan 0.000 0.428 109 T N 1.493 115.974 114.554 -0.122 0.000 2.729 109 T HA 0.860 5.210 4.350 -0.000 0.000 0.296 109 T C -0.040 174.652 174.700 -0.014 0.000 0.928 109 T CA 0.345 62.419 62.100 -0.044 0.000 1.045 109 T CB 0.764 69.622 68.868 -0.017 0.000 0.902 109 T HN 2.147 nan 8.240 nan 0.000 0.500 110 A N 2.792 125.625 122.820 0.022 0.000 2.586 110 A HA 0.697 5.017 4.320 -0.000 0.000 0.290 110 A C 0.294 177.903 177.584 0.041 0.000 1.086 110 A CA -0.891 51.200 52.037 0.089 0.000 0.665 110 A CB 1.346 20.462 19.000 0.193 0.000 1.279 110 A HN 0.719 nan 8.150 nan 0.000 0.423 111 K N -1.023 119.384 120.400 0.011 0.000 2.425 111 K HA 0.306 4.626 4.320 -0.000 0.000 0.201 111 K C -1.145 175.253 176.600 -0.337 0.000 1.128 111 K CA 0.466 56.633 56.287 -0.200 0.000 1.000 111 K CB 0.346 32.637 32.500 -0.349 0.000 0.961 111 K HN 0.636 nan 8.250 nan 0.000 0.555 112 Y N 0.471 120.836 120.300 0.110 0.000 2.462 112 Y HA 0.439 4.989 4.550 -0.000 0.000 0.346 112 Y C -0.262 175.830 175.900 0.321 0.000 0.976 112 Y CA -1.228 56.989 58.100 0.195 0.000 1.044 112 Y CB 1.653 40.224 38.460 0.187 0.000 1.230 112 Y HN -0.201 nan 8.280 nan 0.000 0.455 113 I N 2.928 123.774 120.570 0.460 0.000 2.498 113 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 113 I C -0.774 175.530 176.117 0.311 0.000 1.032 113 I CA -1.015 60.517 61.300 0.388 0.000 1.073 113 I CB 2.048 40.192 38.000 0.240 0.000 1.251 113 I HN 0.601 nan 8.210 nan 0.000 0.426 114 K N 5.886 126.414 120.400 0.212 0.000 2.397 114 K HA 0.631 4.951 4.320 -0.000 0.000 0.253 114 K C -1.826 174.824 176.600 0.084 0.000 0.932 114 K CA -0.628 55.637 56.287 -0.037 0.000 0.795 114 K CB 1.861 33.942 32.500 -0.698 0.000 1.159 114 K HN 0.334 nan 8.250 nan 0.000 0.424 115 L N 3.822 125.094 121.223 0.082 0.000 2.272 115 L HA 0.324 4.664 4.340 -0.000 0.000 0.289 115 L C -0.804 176.151 176.870 0.141 0.000 1.032 115 L CA -0.314 54.614 54.840 0.146 0.000 0.810 115 L CB 1.499 43.612 42.059 0.090 0.000 1.205 115 L HN 0.581 nan 8.230 nan 0.000 0.422 116 D N 1.638 122.138 120.400 0.168 0.000 2.274 116 D HA 0.472 5.112 4.640 -0.000 0.000 0.239 116 D C 0.152 176.224 176.300 -0.380 0.000 1.104 116 D CA -0.059 53.959 54.000 0.031 0.000 0.840 116 D CB 1.520 42.408 40.800 0.148 0.000 1.100 116 D HN 0.539 nan 8.370 nan 0.000 0.477 117 T N -1.193 113.108 114.554 -0.422 0.000 2.887 117 T HA 0.573 4.923 4.350 -0.000 0.000 0.288 117 T C -0.121 174.233 174.700 -0.577 0.000 1.021 117 T CA -0.766 61.058 62.100 -0.460 0.000 1.000 117 T CB 0.802 69.681 68.868 0.020 0.000 1.034 117 T HN 0.108 nan 8.240 nan 0.000 0.467 118 F N 0.883 120.939 119.950 0.176 0.000 2.775 118 F HA 0.622 5.149 4.527 -0.000 0.000 0.313 118 F C 1.530 177.378 175.800 0.081 0.000 1.121 118 F CA -0.257 57.809 58.000 0.110 0.000 1.206 118 F CB 0.089 39.149 39.000 0.100 0.000 1.052 118 F HN 1.309 nan 8.300 nan 0.000 0.524 119 G N 1.072 109.962 108.800 0.150 0.000 2.681 119 G HA2 -0.013 3.946 3.960 -0.000 0.000 0.220 119 G HA3 -0.013 3.946 3.960 -0.000 0.000 0.220 119 G C -0.082 174.911 174.900 0.155 0.000 1.353 119 G CA -0.401 44.772 45.100 0.122 0.000 0.872 119 G HN 0.555 nan 8.290 nan 0.000 0.557 120 T N -3.477 111.160 114.554 0.138 0.000 2.841 120 T HA 0.627 4.977 4.350 -0.000 0.000 0.276 120 T C 1.106 175.871 174.700 0.109 0.000 1.003 120 T CA 0.736 62.916 62.100 0.132 0.000 0.995 120 T CB 1.782 70.726 68.868 0.127 0.000 1.260 120 T HN 1.121 nan 8.240 nan 0.000 0.581 121 D N -0.254 120.202 120.400 0.093 0.000 2.363 121 D HA -0.015 4.625 4.640 -0.000 0.000 0.220 121 D C 1.561 177.899 176.300 0.064 0.000 0.994 121 D CA 0.260 54.303 54.000 0.072 0.000 0.890 121 D CB -0.346 40.490 40.800 0.061 0.000 0.906 121 D HN 0.291 nan 8.370 nan 0.000 0.530 122 V N 0.063 120.022 119.914 0.075 0.000 2.672 122 V HA 0.104 4.224 4.120 -0.000 0.000 0.242 122 V C 0.526 176.673 176.094 0.088 0.000 1.059 122 V CA 1.249 63.592 62.300 0.073 0.000 1.081 122 V CB -0.412 31.454 31.823 0.071 0.000 0.752 122 V HN 0.408 nan 8.190 nan 0.000 0.472 123 N N -0.988 117.781 118.700 0.114 0.000 3.308 123 N HA 0.108 4.848 4.740 -0.000 0.000 0.276 123 N C -0.278 175.293 175.510 0.103 0.000 1.533 123 N CA -0.113 53.008 53.050 0.120 0.000 0.878 123 N CB -0.117 38.482 38.487 0.187 0.000 1.566 123 N HN -0.060 nan 8.380 nan 0.000 0.546 124 N N -1.186 117.532 118.700 0.029 0.000 2.370 124 N HA 0.074 4.814 4.740 -0.000 0.000 0.198 124 N C -1.098 174.315 175.510 -0.162 0.000 1.156 124 N CA -0.290 52.719 53.050 -0.068 0.000 0.839 124 N CB -0.352 38.048 38.487 -0.143 0.000 0.989 124 N HN 0.535 nan 8.380 nan 0.000 0.468 125 W N 1.054 122.338 121.300 -0.026 0.000 2.272 125 W HA 0.409 5.069 4.660 -0.000 0.000 0.318 125 W C 0.071 176.537 176.519 -0.088 0.000 1.255 125 W CA -0.483 56.812 57.345 -0.085 0.000 1.200 125 W CB 0.991 30.398 29.460 -0.090 0.000 1.170 125 W HN -0.195 nan 8.180 nan 0.000 0.549 126 S N 2.346 118.082 115.700 0.060 0.000 2.442 126 S HA 0.797 5.267 4.470 -0.000 0.000 0.297 126 S C -0.457 174.026 174.600 -0.194 0.000 1.131 126 S CA -0.728 57.447 58.200 -0.042 0.000 1.092 126 S CB 1.109 64.252 63.200 -0.095 0.000 0.998 126 S HN 0.503 nan 8.310 nan 0.000 0.478 127 A N 3.838 126.606 122.820 -0.085 0.000 2.429 127 A HA 0.763 5.083 4.320 -0.000 0.000 0.289 127 A C -1.008 176.585 177.584 0.015 0.000 1.043 127 A CA -0.577 51.359 52.037 -0.167 0.000 0.722 127 A CB 0.699 19.541 19.000 -0.264 0.000 1.243 127 A HN 0.784 nan 8.150 nan 0.000 0.415 128 I N 2.784 123.389 120.570 0.058 0.000 2.499 128 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 128 I C 0.237 176.415 176.117 0.102 0.000 1.048 128 I CA -0.877 60.500 61.300 0.128 0.000 1.062 128 I CB 2.264 40.382 38.000 0.197 0.000 1.238 128 I HN 0.694 nan 8.210 nan 0.000 0.426 129 N N 2.924 121.674 118.700 0.084 0.000 2.207 129 N HA -0.012 4.728 4.740 -0.000 0.000 0.182 129 N C 0.208 175.749 175.510 0.052 0.000 1.020 129 N CA 1.029 54.116 53.050 0.062 0.000 0.858 129 N CB 0.153 38.686 38.487 0.076 0.000 0.991 129 N HN 0.577 nan 8.380 nan 0.000 0.427 130 E N -0.891 119.337 120.200 0.047 0.000 2.375 130 E HA 0.528 4.878 4.350 -0.000 0.000 0.280 130 E C -1.609 175.005 176.600 0.023 0.000 0.972 130 E CA -0.384 56.034 56.400 0.030 0.000 0.782 130 E CB 1.911 31.624 29.700 0.021 0.000 1.229 130 E HN -0.075 nan 8.360 nan 0.000 0.439 131 I N 1.680 122.260 120.570 0.016 0.000 2.686 131 I HA 0.852 5.022 4.170 -0.000 0.000 0.295 131 I C -0.820 175.307 176.117 0.018 0.000 1.114 131 I CA -1.097 60.212 61.300 0.016 0.000 1.038 131 I CB 2.052 40.058 38.000 0.011 0.000 1.238 131 I HN 0.587 nan 8.210 nan 0.000 0.420 132 A N 6.307 129.146 122.820 0.031 0.000 2.435 132 A HA 0.879 5.199 4.320 -0.000 0.000 0.304 132 A C -1.171 176.449 177.584 0.060 0.000 1.064 132 A CA -0.483 51.574 52.037 0.032 0.000 0.727 132 A CB 1.565 20.578 19.000 0.022 0.000 1.284 132 A HN 0.617 nan 8.150 nan 0.000 0.415 133 I N 1.444 122.052 120.570 0.063 0.000 2.441 133 I HA 0.322 4.492 4.170 -0.000 0.000 0.295 133 I C -0.282 175.879 176.117 0.073 0.000 0.994 133 I CA -0.515 60.839 61.300 0.090 0.000 1.144 133 I CB 1.466 39.526 38.000 0.100 0.000 1.314 133 I HN 0.713 nan 8.210 nan 0.000 0.445 134 N N 2.502 121.240 118.700 0.064 0.000 2.727 134 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 134 N C -0.151 175.395 175.510 0.059 0.000 1.040 134 N CA 0.615 53.688 53.050 0.038 0.000 0.712 134 N CB -1.008 37.509 38.487 0.049 0.000 0.912 134 N HN 0.636 nan 8.380 nan 0.000 0.545 135 S N -0.744 114.985 115.700 0.049 0.000 2.549 135 S HA 0.511 4.981 4.470 -0.000 0.000 0.279 135 S C 1.214 175.842 174.600 0.047 0.000 1.321 135 S CA 0.210 58.449 58.200 0.065 0.000 1.054 135 S CB 0.904 64.133 63.200 0.050 0.000 0.899 135 S HN 0.417 nan 8.310 nan 0.000 0.497 136 A N 4.032 126.906 122.820 0.091 0.000 2.379 136 A HA 0.606 4.926 4.320 -0.000 0.000 0.236 136 A C 0.939 178.540 177.584 0.028 0.000 1.272 136 A CA 0.174 52.222 52.037 0.018 0.000 0.886 136 A CB -0.688 18.311 19.000 -0.003 0.000 0.962 136 A HN 1.165 nan 8.150 nan 0.000 0.504 137 A N 0.191 123.040 122.820 0.048 0.000 2.540 137 A HA 0.457 4.777 4.320 -0.000 0.000 0.239 137 A C 0.910 178.504 177.584 0.016 0.000 1.061 137 A CA 0.421 52.483 52.037 0.042 0.000 0.758 137 A CB -0.027 18.999 19.000 0.043 0.000 0.991 137 A HN 1.340 nan 8.150 nan 0.000 0.502 138 A N 3.602 126.431 122.820 0.015 0.000 3.077 138 A HA 0.511 4.831 4.320 -0.000 0.000 0.255 138 A C 0.087 177.675 177.584 0.007 0.000 1.728 138 A CA -0.090 51.949 52.037 0.004 0.000 1.383 138 A CB -0.831 18.172 19.000 0.004 0.000 1.097 138 A HN 0.714 nan 8.150 nan 0.000 0.634 139 L N 0.681 121.909 121.223 0.008 0.000 2.330 139 L HA 0.439 4.779 4.340 -0.000 0.000 0.271 139 L C -2.224 174.650 176.870 0.005 0.000 1.013 139 L CA -2.455 52.391 54.840 0.011 0.000 0.816 139 L CB 1.771 43.840 42.059 0.018 0.000 1.287 139 L HN 0.203 nan 8.230 nan 0.000 0.435 140 P HA -0.029 nan 4.420 nan 0.000 0.265 140 P C -0.509 176.795 177.300 0.006 0.000 1.193 140 P CA -0.031 63.072 63.100 0.005 0.000 0.765 140 P CB 0.614 32.320 31.700 0.011 0.000 0.823 141 S N 3.404 119.103 115.700 -0.003 0.000 2.488 141 S HA 0.117 4.587 4.470 -0.000 0.000 0.278 141 S C 0.185 174.792 174.600 0.011 0.000 1.259 141 S CA -0.554 57.643 58.200 -0.005 0.000 1.061 141 S CB -0.230 62.956 63.200 -0.024 0.000 0.910 141 S HN 0.388 nan 8.310 nan 0.000 0.491 142 R N 4.086 124.603 120.500 0.028 0.000 2.239 142 R HA 0.547 4.887 4.340 -0.000 0.000 0.332 142 R C -0.312 176.022 176.300 0.057 0.000 0.988 142 R CA -0.497 55.631 56.100 0.045 0.000 0.859 142 R CB 0.502 30.841 30.300 0.066 0.000 1.148 142 R HN 0.737 nan 8.270 nan 0.000 0.482 143 A N 6.499 129.345 122.820 0.045 0.000 2.409 143 A HA 0.364 4.684 4.320 -0.000 0.000 0.267 143 A C 0.257 177.887 177.584 0.077 0.000 1.127 143 A CA -0.590 51.480 52.037 0.055 0.000 0.795 143 A CB 0.033 19.053 19.000 0.034 0.000 1.061 143 A HN 0.851 nan 8.150 nan 0.000 0.502 144 I N 0.135 120.778 120.570 0.122 0.000 2.797 144 I HA 0.914 5.084 4.170 -0.000 0.000 0.307 144 I C -0.417 175.760 176.117 0.101 0.000 1.033 144 I CA -1.097 60.265 61.300 0.103 0.000 1.071 144 I CB 2.384 40.458 38.000 0.122 0.000 1.255 144 I HN 0.811 nan 8.210 nan 0.000 0.445 145 K N 0.000 120.427 120.400 0.044 0.000 2.780 145 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 145 K CA 0.000 56.307 56.287 0.033 0.000 0.838 145 K CB 0.000 32.525 32.500 0.041 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543