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 1rcm_1_B 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 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 1 K CB 0.000 32.397 32.500 -0.172 0.000 1.064 2 V N 5.125 125.039 119.914 0.000 0.000 2.318 2 V HA 0.383 4.503 4.120 0.000 0.000 0.271 2 V C -0.238 175.889 176.094 0.055 0.000 1.030 2 V CA -0.511 61.850 62.300 0.102 0.000 0.844 2 V CB 0.041 31.920 31.823 0.093 0.000 1.015 2 V HN 0.539 nan 8.190 nan 0.000 0.460 3 F N 2.825 122.813 119.950 0.064 0.000 2.471 3 F HA 0.515 5.042 4.527 -0.000 0.000 0.353 3 F C 1.350 177.102 175.800 -0.080 0.000 1.113 3 F CA 0.565 58.541 58.000 -0.039 0.000 1.262 3 F CB 0.799 39.718 39.000 -0.135 0.000 1.146 3 F HN 0.549 nan 8.300 nan 0.000 0.578 4 G N 2.380 111.211 108.800 0.052 0.000 2.507 4 G HA2 0.183 4.143 3.960 0.000 0.000 0.271 4 G HA3 0.183 4.143 3.960 0.000 0.000 0.271 4 G C 0.819 175.589 174.900 -0.218 0.000 1.189 4 G CA -0.589 44.502 45.100 -0.014 0.000 0.859 4 G HN 0.779 nan 8.290 nan 0.000 0.542 5 R N 0.070 120.428 120.500 -0.237 0.000 2.083 5 R HA -0.128 4.212 4.340 0.000 0.000 0.237 5 R C 2.342 178.536 176.300 -0.177 0.000 1.137 5 R CA 2.080 57.977 56.100 -0.338 0.000 0.951 5 R CB -0.567 29.763 30.300 0.050 0.000 0.851 5 R HN 0.552 nan 8.270 nan 0.000 0.434 6 C N 0.381 119.645 119.300 -0.060 0.000 2.457 6 C HA -0.019 4.441 4.460 0.000 0.000 0.278 6 C C 2.516 177.494 174.990 -0.019 0.000 1.309 6 C CA 0.645 59.650 59.018 -0.022 0.000 1.735 6 C CB -0.696 27.044 27.740 0.001 0.000 1.992 6 C HN 0.640 nan 8.230 nan 0.000 0.493 7 E N 0.584 120.782 120.200 -0.003 0.000 2.051 7 E HA -0.248 4.102 4.350 0.000 0.000 0.192 7 E C 2.040 178.702 176.600 0.105 0.000 0.991 7 E CA 1.211 57.656 56.400 0.076 0.000 0.799 7 E CB -0.187 29.579 29.700 0.111 0.000 0.748 7 E HN 0.490 nan 8.360 nan 0.000 0.449 8 L N 0.765 121.973 121.223 -0.025 0.000 2.056 8 L HA -0.034 4.306 4.340 0.000 0.000 0.207 8 L C 2.277 179.018 176.870 -0.216 0.000 1.078 8 L CA 2.029 56.687 54.840 -0.304 0.000 0.749 8 L CB -0.708 40.992 42.059 -0.597 0.000 0.901 8 L HN 0.193 nan 8.230 nan 0.000 0.433 9 A N -0.277 122.462 122.820 -0.135 0.000 1.892 9 A HA -0.229 4.091 4.320 0.000 0.000 0.218 9 A C 2.469 180.028 177.584 -0.042 0.000 1.188 9 A CA 2.187 54.188 52.037 -0.060 0.000 0.631 9 A CB -1.276 17.721 19.000 -0.004 0.000 0.822 9 A HN 0.582 nan 8.150 nan 0.000 0.447 10 A N -0.395 122.411 122.820 -0.023 0.000 1.902 10 A HA 0.154 4.475 4.320 0.000 0.000 0.217 10 A C 2.505 180.085 177.584 -0.006 0.000 1.181 10 A CA 2.186 54.219 52.037 -0.007 0.000 0.623 10 A CB -0.987 18.019 19.000 0.010 0.000 0.818 10 A HN 1.122 nan 8.150 nan 0.000 0.443 11 A N -0.880 121.940 122.820 0.001 0.000 1.930 11 A HA -0.041 4.279 4.320 0.000 0.000 0.217 11 A C 2.235 179.846 177.584 0.045 0.000 1.175 11 A CA 1.689 53.754 52.037 0.047 0.000 0.627 11 A CB -0.464 18.561 19.000 0.042 0.000 0.815 11 A HN 0.521 nan 8.150 nan 0.000 0.443 12 M N -1.077 118.469 119.600 -0.089 0.000 2.200 12 M HA -0.090 4.390 4.480 0.000 0.000 0.265 12 M C 2.223 178.459 176.300 -0.105 0.000 1.066 12 M CA 1.649 56.862 55.300 -0.144 0.000 1.127 12 M CB -0.179 32.302 32.600 -0.199 0.000 1.379 12 M HN 0.437 nan 8.290 nan 0.000 0.420 13 K N 0.498 120.860 120.400 -0.065 0.000 2.002 13 K HA -0.198 4.122 4.320 0.000 0.000 0.209 13 K C 2.116 178.676 176.600 -0.066 0.000 1.048 13 K CA 1.496 57.752 56.287 -0.051 0.000 0.930 13 K CB -0.122 32.363 32.500 -0.025 0.000 0.714 13 K HN 0.136 nan 8.250 nan 0.000 0.438 14 R N -0.279 120.176 120.500 -0.075 0.000 2.159 14 R HA -0.136 4.204 4.340 0.000 0.000 0.237 14 R C 0.835 176.970 176.300 -0.275 0.000 1.131 14 R CA 1.612 57.620 56.100 -0.153 0.000 0.982 14 R CB -0.098 30.105 30.300 -0.162 0.000 0.868 14 R HN 0.384 nan 8.270 nan 0.000 0.453 15 H N -1.646 117.344 119.070 -0.132 0.000 2.538 15 H HA 0.230 4.785 4.556 -0.000 0.000 0.286 15 H C 0.814 176.017 175.328 -0.208 0.000 1.035 15 H CA 0.612 56.560 56.048 -0.167 0.000 1.169 15 H CB 0.930 30.569 29.762 -0.205 0.000 1.417 15 H HN 0.477 nan 8.280 nan 0.000 0.567 16 G N 0.481 109.219 108.800 -0.104 0.000 2.136 16 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 16 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 16 G C 0.901 175.699 174.900 -0.169 0.000 0.989 16 G CA 0.402 45.441 45.100 -0.102 0.000 0.682 16 G HN 0.464 nan 8.290 nan 0.000 0.522 17 L N 0.066 121.117 121.223 -0.288 0.000 2.509 17 L HA 0.184 4.524 4.340 0.000 0.000 0.222 17 L C 1.218 177.957 176.870 -0.218 0.000 1.123 17 L CA 0.213 54.746 54.840 -0.512 0.000 0.856 17 L CB 0.074 41.544 42.059 -0.981 0.000 0.985 17 L HN 0.235 nan 8.230 nan 0.000 0.456 18 D N 0.906 121.277 120.400 -0.048 0.000 2.382 18 D HA -0.042 4.598 4.640 0.000 0.000 0.259 18 D C 0.505 176.892 176.300 0.146 0.000 1.224 18 D CA 0.412 54.464 54.000 0.087 0.000 0.894 18 D CB 0.203 41.038 40.800 0.058 0.000 1.127 18 D HN 0.031 nan 8.370 nan 0.000 0.487 19 N N 2.165 121.014 118.700 0.249 0.000 2.741 19 N HA -0.297 4.443 4.740 0.000 0.000 0.250 19 N C -1.079 174.580 175.510 0.249 0.000 1.115 19 N CA 0.348 53.539 53.050 0.235 0.000 0.724 19 N CB -1.640 36.922 38.487 0.125 0.000 1.090 19 N HN 0.463 nan 8.380 nan 0.000 0.558 20 Y N 1.491 121.917 120.300 0.211 0.000 2.526 20 Y HA 0.147 4.697 4.550 0.001 0.000 0.330 20 Y C 1.056 177.141 175.900 0.309 0.000 1.156 20 Y CA 0.165 58.370 58.100 0.175 0.000 1.419 20 Y CB 0.448 38.945 38.460 0.062 0.000 1.250 20 Y HN 0.118 nan 8.280 nan 0.000 0.540 21 R N 3.958 124.301 120.500 -0.262 0.000 3.610 21 R HA -0.225 4.116 4.340 0.000 0.000 0.274 21 R C 1.026 177.314 176.300 -0.020 0.000 1.123 21 R CA 1.062 57.088 56.100 -0.124 0.000 0.747 21 R CB -2.138 28.154 30.300 -0.014 0.000 1.149 21 R HN 1.439 nan 8.270 nan 0.000 0.471 22 G N -1.823 106.960 108.800 -0.028 0.000 2.176 22 G HA2 -0.367 3.593 3.960 0.000 0.000 0.253 22 G HA3 -0.367 3.593 3.960 0.000 0.000 0.253 22 G C -0.221 174.570 174.900 -0.182 0.000 0.979 22 G CA 0.366 45.387 45.100 -0.131 0.000 0.641 22 G HN 0.366 nan 8.290 nan 0.000 0.530 23 Y N 2.674 123.045 120.300 0.119 0.000 2.454 23 Y HA 0.519 5.069 4.550 0.000 0.000 0.345 23 Y C 1.311 177.331 175.900 0.201 0.000 0.970 23 Y CA -0.222 57.918 58.100 0.065 0.000 1.204 23 Y CB 0.966 39.318 38.460 -0.181 0.000 1.122 23 Y HN 0.381 nan 8.280 nan 0.000 0.514 24 S N 2.226 118.071 115.700 0.242 0.000 2.572 24 S HA -0.052 4.418 4.470 0.000 0.000 0.267 24 S C 1.207 176.007 174.600 0.334 0.000 1.361 24 S CA -0.717 57.629 58.200 0.244 0.000 1.009 24 S CB 0.697 63.996 63.200 0.165 0.000 0.888 24 S HN 0.747 nan 8.310 nan 0.000 0.553 25 L N 2.479 123.877 121.223 0.291 0.000 2.081 25 L HA 0.061 4.401 4.340 0.000 0.000 0.212 25 L C 2.450 179.479 176.870 0.267 0.000 1.080 25 L CA 2.430 57.449 54.840 0.299 0.000 0.754 25 L CB -1.585 40.571 42.059 0.162 0.000 0.893 25 L HN 1.005 nan 8.230 nan 0.000 0.433 26 G N -0.896 108.043 108.800 0.231 0.000 2.450 26 G HA2 -0.311 3.649 3.960 0.000 0.000 0.220 26 G HA3 -0.311 3.649 3.960 0.000 0.000 0.220 26 G C 1.488 176.484 174.900 0.160 0.000 1.130 26 G CA 0.816 46.067 45.100 0.253 0.000 0.760 26 G HN 0.487 nan 8.290 nan 0.000 0.557 27 N N 0.176 118.955 118.700 0.132 0.000 2.120 27 N HA -0.115 4.625 4.740 0.000 0.000 0.188 27 N C 1.961 177.346 175.510 -0.209 0.000 1.024 27 N CA 1.228 54.295 53.050 0.027 0.000 0.852 27 N CB -0.284 38.147 38.487 -0.092 0.000 1.003 27 N HN 0.604 nan 8.380 nan 0.000 0.424 28 W N 1.005 122.229 121.300 -0.127 0.000 2.418 28 W HA 0.005 4.665 4.660 0.001 0.000 0.292 28 W C 2.326 178.689 176.519 -0.260 0.000 1.213 28 W CA -0.010 57.174 57.345 -0.269 0.000 1.283 28 W CB -0.602 28.716 29.460 -0.237 0.000 1.119 28 W HN -0.195 nan 8.180 nan 0.000 0.542 29 V N -0.494 119.421 119.914 0.002 0.000 2.379 29 V HA -0.314 3.806 4.120 0.000 0.000 0.245 29 V C 2.160 178.025 176.094 -0.382 0.000 1.044 29 V CA 1.715 63.975 62.300 -0.067 0.000 1.036 29 V CB -1.112 30.746 31.823 0.059 0.000 0.664 29 V HN 0.408 nan 8.190 nan 0.000 0.453 30 c N 0.474 118.630 118.600 -0.740 0.000 2.429 30 c HA -0.104 4.467 4.570 0.000 0.000 0.277 30 c C 3.092 176.794 174.090 -0.647 0.000 1.262 30 c CA 0.918 56.472 56.329 -1.292 0.000 1.733 30 c CB -1.187 40.751 42.510 -0.952 0.000 2.010 30 c HN 0.578 nan 8.230 nan 0.000 0.483 31 A N 0.367 123.006 122.820 -0.301 0.000 1.902 31 A HA 0.081 4.401 4.320 0.000 0.000 0.217 31 A C 2.480 179.920 177.584 -0.241 0.000 1.181 31 A CA 2.319 54.240 52.037 -0.194 0.000 0.623 31 A CB -1.183 17.596 19.000 -0.369 0.000 0.818 31 A HN 0.852 nan 8.150 nan 0.000 0.443 32 A N -0.166 122.510 122.820 -0.240 0.000 1.898 32 A HA -0.133 4.187 4.320 0.000 0.000 0.216 32 A C 2.058 179.466 177.584 -0.295 0.000 1.181 32 A CA 2.356 54.305 52.037 -0.146 0.000 0.620 32 A CB -0.425 18.581 19.000 0.010 0.000 0.819 32 A HN 0.461 nan 8.150 nan 0.000 0.442 33 K N -0.523 119.501 120.400 -0.626 0.000 2.020 33 K HA -0.138 4.182 4.320 0.000 0.000 0.212 33 K C 1.261 177.421 176.600 -0.733 0.000 1.050 33 K CA 1.937 57.509 56.287 -1.192 0.000 0.929 33 K CB -0.640 30.939 32.500 -1.534 0.000 0.714 33 K HN 0.359 nan 8.250 nan 0.000 0.443 34 F N 0.984 120.749 119.950 -0.308 0.000 2.615 34 F HA 0.148 4.675 4.527 0.000 0.000 0.297 34 F C 2.039 177.777 175.800 -0.103 0.000 1.124 34 F CA 0.459 58.356 58.000 -0.171 0.000 1.451 34 F CB -0.045 38.879 39.000 -0.127 0.000 1.103 34 F HN 0.092 nan 8.300 nan 0.000 0.569 35 E N -0.284 119.937 120.200 0.036 0.000 2.060 35 E HA -0.048 4.302 4.350 0.000 0.000 0.189 35 E C 1.966 178.585 176.600 0.033 0.000 0.974 35 E CA 1.597 58.036 56.400 0.065 0.000 0.808 35 E CB -0.236 29.508 29.700 0.074 0.000 0.768 35 E HN 0.374 nan 8.360 nan 0.000 0.453 36 S N -0.681 115.005 115.700 -0.024 0.000 2.733 36 S HA 0.095 4.565 4.470 0.000 0.000 0.247 36 S C 0.461 175.035 174.600 -0.043 0.000 1.043 36 S CA 0.130 58.326 58.200 -0.006 0.000 1.066 36 S CB 0.205 63.425 63.200 0.033 0.000 1.045 36 S HN 0.072 nan 8.310 nan 0.000 0.586 37 N N 1.355 119.955 118.700 -0.168 0.000 2.727 37 N HA -0.228 4.512 4.740 0.000 0.000 0.249 37 N C -0.569 174.825 175.510 -0.193 0.000 1.048 37 N CA 0.837 53.716 53.050 -0.285 0.000 0.714 37 N CB -2.381 36.041 38.487 -0.108 0.000 0.959 37 N HN 0.546 nan 8.380 nan 0.000 0.544 38 F N -3.696 116.255 119.950 0.002 0.000 3.057 38 F HA -0.271 4.256 4.527 -0.000 0.000 0.287 38 F C 0.725 176.602 175.800 0.128 0.000 0.834 38 F CA 0.762 58.792 58.000 0.049 0.000 1.147 38 F CB -2.118 36.936 39.000 0.091 0.000 1.245 38 F HN 0.467 nan 8.300 nan 0.000 0.509 39 N N 0.616 119.444 118.700 0.212 0.000 2.469 39 N HA 0.307 5.047 4.740 0.000 0.000 0.253 39 N C 1.107 176.712 175.510 0.159 0.000 0.970 39 N CA 0.402 53.558 53.050 0.177 0.000 0.940 39 N CB 1.233 39.785 38.487 0.107 0.000 1.128 39 N HN 0.176 nan 8.380 nan 0.000 0.503 40 T N 0.858 115.527 114.554 0.192 0.000 2.929 40 T HA -0.164 4.186 4.350 0.000 0.000 0.271 40 T C 0.967 175.740 174.700 0.120 0.000 1.085 40 T CA 1.276 63.472 62.100 0.160 0.000 1.125 40 T CB -0.125 68.858 68.868 0.191 0.000 0.874 40 T HN 0.599 nan 8.240 nan 0.000 0.494 41 Q N 0.830 120.691 119.800 0.102 0.000 2.403 41 Q HA 0.445 4.785 4.340 0.000 0.000 0.203 41 Q C 0.833 176.877 176.000 0.073 0.000 0.932 41 Q CA -0.111 55.744 55.803 0.087 0.000 0.945 41 Q CB 0.089 28.867 28.738 0.067 0.000 1.045 41 Q HN 0.709 nan 8.270 nan 0.000 0.511 42 A N 1.849 124.710 122.820 0.067 0.000 2.488 42 A HA 0.259 4.579 4.320 0.000 0.000 0.249 42 A C 0.374 177.961 177.584 0.005 0.000 1.083 42 A CA 0.184 52.243 52.037 0.036 0.000 0.768 42 A CB 0.091 19.116 19.000 0.040 0.000 1.017 42 A HN 0.218 nan 8.150 nan 0.000 0.496 43 T N 0.617 115.137 114.554 -0.057 0.000 2.900 43 T HA 0.707 5.057 4.350 0.000 0.000 0.295 43 T C -0.852 173.752 174.700 -0.159 0.000 1.044 43 T CA -1.066 60.913 62.100 -0.201 0.000 0.995 43 T CB 1.556 70.271 68.868 -0.255 0.000 1.072 43 T HN 0.543 nan 8.240 nan 0.000 0.473 44 N N 1.219 119.802 118.700 -0.195 0.000 2.478 44 N HA 0.300 5.040 4.740 0.000 0.000 0.291 44 N C -1.131 174.304 175.510 -0.125 0.000 1.090 44 N CA -0.658 52.325 53.050 -0.112 0.000 0.911 44 N CB 3.162 41.618 38.487 -0.051 0.000 1.546 44 N HN 0.627 nan 8.380 nan 0.000 0.500 45 R N 1.460 121.903 120.500 -0.095 0.000 2.490 45 R HA 0.257 4.597 4.340 0.000 0.000 0.280 45 R C -0.387 175.890 176.300 -0.039 0.000 1.077 45 R CA 0.004 56.062 56.100 -0.071 0.000 1.065 45 R CB 0.577 30.846 30.300 -0.051 0.000 1.003 45 R HN 0.541 nan 8.270 nan 0.000 0.470 46 N N -0.468 118.216 118.700 -0.027 0.000 2.459 46 N HA 0.150 4.890 4.740 0.000 0.000 0.288 46 N C 0.658 176.160 175.510 -0.012 0.000 1.186 46 N CA -0.502 52.541 53.050 -0.011 0.000 0.917 46 N CB 1.631 40.118 38.487 -0.000 0.000 1.219 46 N HN 0.627 nan 8.380 nan 0.000 0.525 47 T N -2.612 111.938 114.554 -0.007 0.000 2.833 47 T HA -0.193 4.157 4.350 0.000 0.000 0.269 47 T C 1.018 175.709 174.700 -0.013 0.000 1.054 47 T CA 1.307 63.402 62.100 -0.008 0.000 1.135 47 T CB -0.436 68.431 68.868 -0.003 0.000 0.869 47 T HN 0.676 nan 8.240 nan 0.000 0.466 48 D N 1.408 121.797 120.400 -0.017 0.000 2.378 48 D HA 0.186 4.826 4.640 0.000 0.000 0.227 48 D C 1.680 177.956 176.300 -0.040 0.000 1.012 48 D CA 0.703 54.684 54.000 -0.031 0.000 0.905 48 D CB -0.923 39.852 40.800 -0.042 0.000 0.895 48 D HN 0.652 nan 8.370 nan 0.000 0.532 49 G N -0.244 108.537 108.800 -0.031 0.000 2.194 49 G HA2 -0.281 3.679 3.960 0.000 0.000 0.236 49 G HA3 -0.281 3.679 3.960 0.000 0.000 0.236 49 G C 0.470 175.353 174.900 -0.028 0.000 0.987 49 G CA 0.392 45.475 45.100 -0.029 0.000 0.635 49 G HN 0.806 nan 8.290 nan 0.000 0.520 50 S N -0.450 115.228 115.700 -0.037 0.000 2.655 50 S HA 0.797 5.267 4.470 0.000 0.000 0.265 50 S C -0.013 174.592 174.600 0.009 0.000 1.240 50 S CA 0.575 58.764 58.200 -0.018 0.000 0.986 50 S CB 2.126 65.295 63.200 -0.050 0.000 0.985 50 S HN 0.694 nan 8.310 nan 0.000 0.562 51 T N 0.970 115.560 114.554 0.059 0.000 2.903 51 T HA 0.499 4.849 4.350 0.000 0.000 0.299 51 T C -1.710 172.966 174.700 -0.040 0.000 1.093 51 T CA -0.725 61.334 62.100 -0.069 0.000 1.002 51 T CB 1.498 70.237 68.868 -0.216 0.000 1.127 51 T HN 0.621 nan 8.240 nan 0.000 0.488 52 D N 1.264 121.568 120.400 -0.160 0.000 2.193 52 D HA 0.451 5.091 4.640 0.000 0.000 0.244 52 D C -1.044 175.142 176.300 -0.191 0.000 1.064 52 D CA -0.047 53.944 54.000 -0.015 0.000 0.845 52 D CB 1.165 41.983 40.800 0.031 0.000 1.148 52 D HN 0.402 nan 8.370 nan 0.000 0.464 53 Y N 0.330 120.685 120.300 0.091 0.000 2.391 53 Y HA 0.526 5.077 4.550 0.001 0.000 0.341 53 Y C 1.055 177.004 175.900 0.081 0.000 0.965 53 Y CA -0.397 57.750 58.100 0.078 0.000 1.067 53 Y CB 2.200 40.703 38.460 0.071 0.000 1.199 53 Y HN 0.645 nan 8.280 nan 0.000 0.450 54 G N 1.822 110.745 108.800 0.204 0.000 2.698 54 G HA2 -0.267 3.693 3.960 0.000 0.000 0.225 54 G HA3 -0.267 3.693 3.960 0.000 0.000 0.225 54 G C 0.448 175.416 174.900 0.113 0.000 1.345 54 G CA -0.180 45.012 45.100 0.153 0.000 0.871 54 G HN 0.821 nan 8.290 nan 0.000 0.540 55 I N -0.313 120.308 120.570 0.085 0.000 2.454 55 I HA 0.063 4.233 4.170 0.000 0.000 0.254 55 I C 1.922 178.057 176.117 0.030 0.000 1.156 55 I CA 1.296 62.629 61.300 0.055 0.000 1.433 55 I CB -0.108 37.904 38.000 0.020 0.000 1.082 55 I HN 0.360 nan 8.210 nan 0.000 0.432 56 L N 0.589 121.847 121.223 0.057 0.000 2.910 56 L HA 0.190 4.531 4.340 0.000 0.000 0.252 56 L C 0.021 177.073 176.870 0.304 0.000 1.195 56 L CA -0.173 54.719 54.840 0.087 0.000 1.003 56 L CB 0.190 42.260 42.059 0.018 0.000 1.328 56 L HN 0.187 nan 8.230 nan 0.000 0.540 57 Q N 1.067 121.000 119.800 0.221 0.000 2.431 57 Q HA -0.190 4.150 4.340 0.000 0.000 0.344 57 Q C -0.197 175.960 176.000 0.262 0.000 1.384 57 Q CA 1.004 56.941 55.803 0.223 0.000 0.984 57 Q CB -1.534 27.321 28.738 0.195 0.000 1.204 57 Q HN 0.505 nan 8.270 nan 0.000 0.392 58 I N 1.152 121.884 120.570 0.271 0.000 2.441 58 I HA 0.071 4.241 4.170 0.000 0.000 0.287 58 I C 1.244 177.563 176.117 0.337 0.000 1.049 58 I CA -0.074 61.373 61.300 0.244 0.000 1.381 58 I CB 0.644 38.750 38.000 0.176 0.000 1.409 58 I HN 0.150 nan 8.210 nan 0.000 0.523 59 N N 4.091 123.014 118.700 0.372 0.000 2.488 59 N HA -0.002 4.738 4.740 0.000 0.000 0.274 59 N C 1.025 176.726 175.510 0.319 0.000 1.111 59 N CA -0.049 53.211 53.050 0.350 0.000 0.974 59 N CB 1.275 39.961 38.487 0.332 0.000 1.089 59 N HN 0.715 nan 8.380 nan 0.000 0.465 60 S N 3.659 119.508 115.700 0.249 0.000 2.474 60 S HA -0.116 4.354 4.470 0.000 0.000 0.235 60 S C 1.720 176.288 174.600 -0.053 0.000 0.997 60 S CA 0.453 58.728 58.200 0.125 0.000 0.949 60 S CB -0.041 63.258 63.200 0.164 0.000 0.766 60 S HN 0.697 nan 8.310 nan 0.000 0.517 61 R N -0.236 120.145 120.500 -0.198 0.000 2.115 61 R HA -0.018 4.322 4.340 0.000 0.000 0.230 61 R C 1.201 177.047 176.300 -0.757 0.000 1.111 61 R CA 1.662 57.427 56.100 -0.559 0.000 0.976 61 R CB -0.089 29.726 30.300 -0.807 0.000 0.870 61 R HN 0.655 nan 8.270 nan 0.000 0.445 62 W N -2.669 118.466 121.300 -0.275 0.000 2.968 62 W HA 0.211 4.871 4.660 -0.000 0.000 0.253 62 W C 1.137 177.252 176.519 -0.672 0.000 1.150 62 W CA -0.740 56.228 57.345 -0.629 0.000 1.463 62 W CB -0.087 28.718 29.460 -1.091 0.000 0.906 62 W HN 0.008 nan 8.180 nan 0.000 0.650 63 W N -0.182 121.219 121.300 0.168 0.000 2.871 63 W HA 0.270 4.930 4.660 -0.001 0.000 0.267 63 W C 0.730 177.274 176.519 0.041 0.000 1.180 63 W CA -0.090 57.318 57.345 0.104 0.000 1.463 63 W CB -0.045 29.474 29.460 0.098 0.000 0.966 63 W HN -0.306 nan 8.180 nan 0.000 0.605 64 c N -0.593 118.119 118.600 0.186 0.000 3.236 64 c HA 0.706 5.277 4.570 0.000 0.000 0.312 64 c C -0.646 173.435 174.090 -0.015 0.000 1.374 64 c CA -1.307 55.059 56.329 0.063 0.000 1.455 64 c CB 1.027 43.541 42.510 0.005 0.000 1.834 64 c HN 0.190 nan 8.230 nan 0.000 0.460 65 N N 0.579 119.247 118.700 -0.053 0.000 2.424 65 N HA 0.482 5.222 4.740 0.000 0.000 0.271 65 N C -0.012 175.438 175.510 -0.100 0.000 0.985 65 N CA -0.122 52.891 53.050 -0.062 0.000 0.921 65 N CB 1.074 39.537 38.487 -0.041 0.000 1.149 65 N HN 0.837 nan 8.380 nan 0.000 0.492 66 D N 2.358 122.709 120.400 -0.080 0.000 2.469 66 D HA 0.201 4.841 4.640 0.000 0.000 0.213 66 D C 1.133 177.425 176.300 -0.014 0.000 1.135 66 D CA 0.205 54.163 54.000 -0.070 0.000 0.834 66 D CB -0.278 40.516 40.800 -0.010 0.000 1.009 66 D HN 0.731 nan 8.370 nan 0.000 0.507 67 G N 2.062 110.850 108.800 -0.019 0.000 2.184 67 G HA2 -0.385 3.575 3.960 0.000 0.000 0.264 67 G HA3 -0.385 3.575 3.960 0.000 0.000 0.264 67 G C 0.930 175.828 174.900 -0.004 0.000 0.975 67 G CA 0.478 45.571 45.100 -0.011 0.000 0.642 67 G HN 0.645 nan 8.290 nan 0.000 0.536 68 R N -0.741 119.762 120.500 0.005 0.000 2.616 68 R HA 0.423 4.764 4.340 0.000 0.000 0.427 68 R C -0.415 175.880 176.300 -0.007 0.000 1.030 68 R CA 0.184 56.287 56.100 0.004 0.000 1.133 68 R CB 0.112 30.425 30.300 0.021 0.000 1.444 68 R HN 0.159 nan 8.270 nan 0.000 0.578 69 T N 3.363 117.903 114.554 -0.024 0.000 2.821 69 T HA 0.349 4.699 4.350 0.000 0.000 0.307 69 T C -2.582 172.072 174.700 -0.076 0.000 1.034 69 T CA -1.557 60.512 62.100 -0.052 0.000 0.953 69 T CB 1.726 70.558 68.868 -0.060 0.000 0.968 69 T HN 0.042 nan 8.240 nan 0.000 0.462 70 P HA 0.311 nan 4.420 nan 0.000 0.266 70 P C 1.017 178.252 177.300 -0.107 0.000 1.215 70 P CA 0.534 63.589 63.100 -0.075 0.000 0.763 70 P CB 0.345 32.009 31.700 -0.061 0.000 0.806 71 G N 2.132 110.873 108.800 -0.099 0.000 2.136 71 G HA2 -0.269 3.692 3.960 0.000 0.000 0.242 71 G HA3 -0.269 3.692 3.960 0.000 0.000 0.242 71 G C 0.446 175.244 174.900 -0.170 0.000 0.989 71 G CA 0.129 45.157 45.100 -0.120 0.000 0.682 71 G HN 0.778 nan 8.290 nan 0.000 0.522 72 S N -0.192 115.411 115.700 -0.163 0.000 2.544 72 S HA 0.265 4.735 4.470 0.000 0.000 0.290 72 S C 1.834 176.350 174.600 -0.140 0.000 1.276 72 S CA 0.265 58.352 58.200 -0.188 0.000 1.075 72 S CB 0.498 63.623 63.200 -0.125 0.000 0.849 72 S HN 0.387 nan 8.310 nan 0.000 0.494 73 R N 3.044 123.453 120.500 -0.153 0.000 2.193 73 R HA -0.013 4.327 4.340 0.000 0.000 0.213 73 R C 0.640 176.908 176.300 -0.054 0.000 1.055 73 R CA 0.497 56.552 56.100 -0.075 0.000 0.995 73 R CB -0.789 29.500 30.300 -0.019 0.000 0.893 73 R HN 0.889 nan 8.270 nan 0.000 0.459 74 N N 1.191 119.862 118.700 -0.049 0.000 2.707 74 N HA -0.187 4.553 4.740 0.000 0.000 0.253 74 N C 0.399 175.938 175.510 0.049 0.000 0.998 74 N CA 0.228 53.283 53.050 0.008 0.000 0.751 74 N CB -1.179 37.307 38.487 -0.001 0.000 0.920 74 N HN 0.259 nan 8.380 nan 0.000 0.539 75 L N -1.645 119.610 121.223 0.053 0.000 2.362 75 L HA -0.105 4.236 4.340 0.000 0.000 0.219 75 L C 1.961 178.988 176.870 0.262 0.000 1.134 75 L CA 0.899 55.811 54.840 0.120 0.000 0.807 75 L CB -0.155 41.901 42.059 -0.004 0.000 0.927 75 L HN 0.450 nan 8.230 nan 0.000 0.447 76 c N -0.546 118.238 118.600 0.308 0.000 2.697 76 c HA 0.135 4.705 4.570 0.000 0.000 0.267 76 c C 1.174 175.334 174.090 0.116 0.000 1.278 76 c CA -0.451 56.009 56.329 0.218 0.000 1.708 76 c CB -1.666 40.968 42.510 0.207 0.000 1.860 76 c HN 0.636 nan 8.230 nan 0.000 0.589 77 N N 0.911 119.667 118.700 0.094 0.000 2.714 77 N HA -0.179 4.561 4.740 0.000 0.000 0.253 77 N C -0.705 174.824 175.510 0.031 0.000 1.024 77 N CA 0.782 53.862 53.050 0.050 0.000 0.726 77 N CB -0.877 37.636 38.487 0.043 0.000 0.908 77 N HN 0.743 nan 8.380 nan 0.000 0.542 78 I N -3.965 116.621 120.570 0.027 0.000 2.769 78 I HA 0.672 4.842 4.170 0.000 0.000 0.298 78 I C -2.525 173.576 176.117 -0.026 0.000 1.128 78 I CA -2.509 58.793 61.300 0.002 0.000 1.031 78 I CB 2.461 40.463 38.000 0.003 0.000 1.235 78 I HN -0.243 nan 8.210 nan 0.000 0.423 79 P HA 0.084 nan 4.420 nan 0.000 0.268 79 P C 0.504 177.717 177.300 -0.145 0.000 1.204 79 P CA -0.096 62.953 63.100 -0.084 0.000 0.768 79 P CB 1.121 32.782 31.700 -0.064 0.000 0.842 80 c N 1.949 120.383 118.600 -0.276 0.000 2.410 80 c HA -0.127 4.443 4.570 0.000 0.000 0.281 80 c C 2.950 176.791 174.090 -0.415 0.000 1.318 80 c CA 1.768 57.778 56.329 -0.532 0.000 1.776 80 c CB -1.862 39.897 42.510 -1.251 0.000 1.942 80 c HN 0.716 nan 8.230 nan 0.000 0.508 81 S N 1.767 117.327 115.700 -0.234 0.000 2.442 81 S HA -0.090 4.380 4.470 0.000 0.000 0.236 81 S C 1.905 176.489 174.600 -0.026 0.000 1.007 81 S CA 1.248 59.407 58.200 -0.068 0.000 0.965 81 S CB -0.469 62.715 63.200 -0.026 0.000 0.773 81 S HN 0.643 nan 8.310 nan 0.000 0.504 82 A N 1.950 124.743 122.820 -0.045 0.000 2.024 82 A HA 0.143 4.463 4.320 0.000 0.000 0.220 82 A C 2.133 179.716 177.584 -0.002 0.000 1.164 82 A CA 1.235 53.261 52.037 -0.019 0.000 0.643 82 A CB -0.775 18.210 19.000 -0.025 0.000 0.806 82 A HN 0.598 nan 8.150 nan 0.000 0.451 83 L N -0.824 120.400 121.223 0.001 0.000 2.610 83 L HA 0.069 4.409 4.340 0.000 0.000 0.232 83 L C 1.306 178.223 176.870 0.079 0.000 1.149 83 L CA 0.183 55.047 54.840 0.039 0.000 0.872 83 L CB -0.187 41.911 42.059 0.065 0.000 0.992 83 L HN 0.342 nan 8.230 nan 0.000 0.447 84 L N -1.669 119.603 121.223 0.081 0.000 2.640 84 L HA 0.160 4.500 4.340 0.000 0.000 0.230 84 L C 1.292 178.207 176.870 0.077 0.000 1.123 84 L CA -0.202 54.699 54.840 0.102 0.000 0.900 84 L CB 0.232 42.367 42.059 0.126 0.000 1.146 84 L HN 0.065 nan 8.230 nan 0.000 0.484 85 S N 0.128 115.862 115.700 0.056 0.000 2.576 85 S HA -0.029 4.441 4.470 0.000 0.000 0.272 85 S C 1.554 176.197 174.600 0.071 0.000 1.352 85 S CA 0.278 58.507 58.200 0.049 0.000 1.021 85 S CB 0.993 64.211 63.200 0.030 0.000 0.887 85 S HN 0.424 nan 8.310 nan 0.000 0.542 86 S N 1.563 117.301 115.700 0.063 0.000 2.453 86 S HA -0.028 4.442 4.470 0.000 0.000 0.231 86 S C 0.367 175.051 174.600 0.140 0.000 1.005 86 S CA 0.481 58.732 58.200 0.085 0.000 0.949 86 S CB -0.370 62.831 63.200 0.001 0.000 0.774 86 S HN 0.794 nan 8.310 nan 0.000 0.510 87 D N 2.082 122.534 120.400 0.087 0.000 2.325 87 D HA 0.184 4.824 4.640 0.000 0.000 0.251 87 D C 0.985 177.293 176.300 0.013 0.000 1.196 87 D CA -0.539 53.506 54.000 0.075 0.000 0.866 87 D CB 0.472 41.300 40.800 0.048 0.000 1.101 87 D HN 0.459 nan 8.370 nan 0.000 0.476 88 I N 0.800 121.339 120.570 -0.051 0.000 3.646 88 I HA 0.021 4.191 4.170 0.000 0.000 0.301 88 I C 0.981 176.893 176.117 -0.341 0.000 1.276 88 I CA -0.152 61.032 61.300 -0.193 0.000 1.254 88 I CB -0.292 37.529 38.000 -0.297 0.000 1.020 88 I HN 0.136 nan 8.210 nan 0.000 0.473 89 T N 1.730 116.094 114.554 -0.316 0.000 2.708 89 T HA -0.140 4.210 4.350 0.000 0.000 0.266 89 T C 2.186 176.782 174.700 -0.174 0.000 1.037 89 T CA 1.866 63.788 62.100 -0.297 0.000 1.146 89 T CB -0.256 68.575 68.868 -0.061 0.000 0.865 89 T HN 0.623 nan 8.240 nan 0.000 0.435 90 A N 1.266 124.025 122.820 -0.101 0.000 1.933 90 A HA -0.083 4.237 4.320 0.000 0.000 0.218 90 A C 2.619 180.154 177.584 -0.082 0.000 1.175 90 A CA 1.874 53.870 52.037 -0.068 0.000 0.628 90 A CB -0.818 18.160 19.000 -0.036 0.000 0.814 90 A HN 0.428 nan 8.150 nan 0.000 0.444 91 S N -0.544 115.096 115.700 -0.100 0.000 2.345 91 S HA -0.119 4.351 4.470 0.000 0.000 0.220 91 S C 1.930 176.436 174.600 -0.156 0.000 1.031 91 S CA 1.381 59.526 58.200 -0.092 0.000 0.996 91 S CB -0.494 62.654 63.200 -0.086 0.000 0.882 91 S HN 0.334 nan 8.310 nan 0.000 0.445 92 V N 2.895 122.653 119.914 -0.259 0.000 2.332 92 V HA -0.255 3.865 4.120 0.000 0.000 0.248 92 V C 1.843 177.756 176.094 -0.300 0.000 1.055 92 V CA 1.886 63.979 62.300 -0.346 0.000 1.038 92 V CB -1.011 30.547 31.823 -0.441 0.000 0.651 92 V HN 0.512 nan 8.190 nan 0.000 0.450 93 N N -1.076 117.496 118.700 -0.213 0.000 2.188 93 N HA -0.204 4.536 4.740 0.000 0.000 0.184 93 N C 1.889 177.320 175.510 -0.132 0.000 1.018 93 N CA 1.445 54.395 53.050 -0.167 0.000 0.858 93 N CB -0.296 38.132 38.487 -0.098 0.000 0.989 93 N HN 0.514 nan 8.380 nan 0.000 0.426 94 c N 0.898 119.437 118.600 -0.101 0.000 2.450 94 c HA 0.156 4.726 4.570 0.000 0.000 0.279 94 c C 2.846 176.850 174.090 -0.144 0.000 1.335 94 c CA 0.695 56.971 56.329 -0.087 0.000 1.749 94 c CB -1.130 41.356 42.510 -0.039 0.000 1.963 94 c HN 0.461 nan 8.230 nan 0.000 0.501 95 A N 0.311 123.079 122.820 -0.087 0.000 1.972 95 A HA -0.148 4.173 4.320 0.000 0.000 0.219 95 A C 2.208 179.822 177.584 0.050 0.000 1.169 95 A CA 1.613 53.702 52.037 0.087 0.000 0.635 95 A CB -0.545 18.498 19.000 0.072 0.000 0.810 95 A HN 0.748 nan 8.150 nan 0.000 0.446 96 K N -0.042 120.248 120.400 -0.183 0.000 2.097 96 K HA -0.152 4.168 4.320 0.000 0.000 0.206 96 K C 1.980 178.610 176.600 0.051 0.000 1.049 96 K CA 1.671 57.830 56.287 -0.214 0.000 0.933 96 K CB -0.150 32.030 32.500 -0.533 0.000 0.717 96 K HN 0.477 nan 8.250 nan 0.000 0.442 97 K N 0.613 120.999 120.400 -0.023 0.000 2.062 97 K HA -0.046 4.274 4.320 0.000 0.000 0.205 97 K C 2.124 178.678 176.600 -0.077 0.000 1.051 97 K CA 1.085 57.380 56.287 0.013 0.000 0.941 97 K CB -0.111 32.410 32.500 0.034 0.000 0.719 97 K HN 0.086 nan 8.250 nan 0.000 0.440 98 I N 0.654 121.005 120.570 -0.365 0.000 2.179 98 I HA -0.253 3.917 4.170 0.000 0.000 0.242 98 I C 2.364 178.383 176.117 -0.163 0.000 1.088 98 I CA 1.008 61.970 61.300 -0.563 0.000 1.357 98 I CB -0.282 37.152 38.000 -0.943 0.000 1.051 98 I HN -0.021 nan 8.210 nan 0.000 0.409 99 V N -0.109 119.851 119.914 0.078 0.000 2.809 99 V HA -0.160 3.960 4.120 0.000 0.000 0.256 99 V C 2.134 178.330 176.094 0.170 0.000 1.080 99 V CA 1.841 64.250 62.300 0.181 0.000 1.102 99 V CB -0.029 32.067 31.823 0.454 0.000 0.705 99 V HN 0.358 nan 8.190 nan 0.000 0.475 100 S N -0.119 115.689 115.700 0.181 0.000 2.603 100 S HA -0.047 4.423 4.470 0.000 0.000 0.220 100 S C 1.499 176.154 174.600 0.091 0.000 0.967 100 S CA 0.683 58.968 58.200 0.140 0.000 0.920 100 S CB -0.242 63.055 63.200 0.162 0.000 0.773 100 S HN 0.848 nan 8.310 nan 0.000 0.529 101 D N 0.713 121.159 120.400 0.077 0.000 2.319 101 D HA 0.120 4.760 4.640 0.000 0.000 0.230 101 D C 1.243 177.566 176.300 0.038 0.000 1.094 101 D CA 0.751 54.796 54.000 0.075 0.000 0.856 101 D CB -0.044 40.839 40.800 0.138 0.000 0.915 101 D HN 0.434 nan 8.370 nan 0.000 0.517 102 G N 1.146 109.967 108.800 0.036 0.000 2.436 102 G HA2 -0.246 3.714 3.960 0.000 0.000 0.204 102 G HA3 -0.246 3.714 3.960 0.000 0.000 0.204 102 G C 1.057 175.973 174.900 0.026 0.000 1.026 102 G CA -0.081 45.034 45.100 0.025 0.000 0.658 102 G HN 0.376 nan 8.290 nan 0.000 0.499 103 N N 2.066 120.772 118.700 0.010 0.000 2.336 103 N HA 0.291 5.031 4.740 0.000 0.000 0.189 103 N C 1.700 177.223 175.510 0.023 0.000 1.113 103 N CA 1.309 54.366 53.050 0.012 0.000 0.858 103 N CB 0.719 39.193 38.487 -0.021 0.000 0.970 103 N HN 1.145 nan 8.380 nan 0.000 0.471 104 G N 2.012 110.830 108.800 0.031 0.000 2.596 104 G HA2 -0.348 3.612 3.960 0.000 0.000 0.295 104 G HA3 -0.348 3.612 3.960 0.000 0.000 0.295 104 G C 0.630 175.379 174.900 -0.251 0.000 1.240 104 G CA 0.316 45.416 45.100 0.001 0.000 0.985 104 G HN 0.258 nan 8.290 nan 0.000 0.555 105 M N 1.654 120.834 119.600 -0.700 0.000 2.561 105 M HA 0.086 4.566 4.480 0.000 0.000 0.238 105 M C 1.900 178.019 176.300 -0.301 0.000 1.131 105 M CA 0.176 54.968 55.300 -0.848 0.000 1.046 105 M CB -0.229 30.987 32.600 -2.306 0.000 1.532 105 M HN 0.461 nan 8.290 nan 0.000 0.497 106 N N 1.120 119.810 118.700 -0.018 0.000 2.443 106 N HA -0.077 4.664 4.740 0.000 0.000 0.184 106 N C 1.627 177.196 175.510 0.097 0.000 1.037 106 N CA 1.004 54.196 53.050 0.238 0.000 0.896 106 N CB 0.006 38.611 38.487 0.196 0.000 0.959 106 N HN 0.355 nan 8.380 nan 0.000 0.442 107 A N 0.400 123.169 122.820 -0.086 0.000 2.019 107 A HA -0.113 4.207 4.320 0.000 0.000 0.219 107 A C 0.682 178.070 177.584 -0.327 0.000 1.164 107 A CA 0.600 52.459 52.037 -0.298 0.000 0.644 107 A CB -0.223 18.387 19.000 -0.649 0.000 0.805 107 A HN 0.285 nan 8.150 nan 0.000 0.449 108 W N 0.069 121.363 121.300 -0.010 0.000 2.316 108 W HA 0.390 5.050 4.660 -0.000 0.000 0.308 108 W C 0.617 177.212 176.519 0.125 0.000 1.106 108 W CA -0.811 56.560 57.345 0.044 0.000 1.262 108 W CB 1.118 30.576 29.460 -0.003 0.000 1.233 108 W HN -0.024 nan 8.180 nan 0.000 0.447 109 V N 3.578 123.641 119.914 0.248 0.000 2.407 109 V HA -0.307 3.813 4.120 0.000 0.000 0.248 109 V C 2.255 178.447 176.094 0.163 0.000 1.055 109 V CA 2.517 64.921 62.300 0.174 0.000 1.049 109 V CB -1.033 30.856 31.823 0.109 0.000 0.662 109 V HN 0.707 nan 8.190 nan 0.000 0.455 110 A N -1.030 121.905 122.820 0.192 0.000 2.015 110 A HA -0.236 4.084 4.320 0.000 0.000 0.219 110 A C 1.926 179.607 177.584 0.162 0.000 1.163 110 A CA 1.571 53.692 52.037 0.141 0.000 0.646 110 A CB -0.748 18.360 19.000 0.179 0.000 0.806 110 A HN 0.756 nan 8.150 nan 0.000 0.448 111 W N 0.494 121.835 121.300 0.069 0.000 2.407 111 W HA -0.094 4.567 4.660 0.001 0.000 0.305 111 W C 2.333 178.864 176.519 0.020 0.000 1.196 111 W CA 1.681 59.031 57.345 0.008 0.000 1.311 111 W CB -0.188 29.236 29.460 -0.059 0.000 1.135 111 W HN 0.233 nan 8.180 nan 0.000 0.514 112 R N 0.214 120.805 120.500 0.152 0.000 2.096 112 R HA -0.203 4.137 4.340 0.000 0.000 0.240 112 R C 1.650 177.836 176.300 -0.190 0.000 1.139 112 R CA 1.961 58.026 56.100 -0.058 0.000 0.952 112 R CB -0.580 29.804 30.300 0.140 0.000 0.854 112 R HN 0.235 nan 8.270 nan 0.000 0.436 113 N N -0.323 118.311 118.700 -0.110 0.000 2.405 113 N HA -0.008 4.732 4.740 0.000 0.000 0.175 113 N C 1.070 176.476 175.510 -0.174 0.000 1.051 113 N CA 0.736 53.712 53.050 -0.124 0.000 0.899 113 N CB 0.323 38.761 38.487 -0.081 0.000 1.000 113 N HN 0.268 nan 8.380 nan 0.000 0.451 114 R N -1.345 119.035 120.500 -0.200 0.000 2.469 114 R HA 0.323 4.663 4.340 0.000 0.000 0.250 114 R C 0.971 177.203 176.300 -0.113 0.000 0.909 114 R CA 0.068 56.036 56.100 -0.220 0.000 1.050 114 R CB 0.530 30.564 30.300 -0.444 0.000 1.256 114 R HN 0.116 nan 8.270 nan 0.000 0.550 115 c N 0.445 118.901 118.600 -0.241 0.000 2.735 115 c HA 0.182 4.752 4.570 0.000 0.000 0.444 115 c C 0.991 174.806 174.090 -0.458 0.000 1.331 115 c CA -0.498 55.683 56.329 -0.247 0.000 2.225 115 c CB 0.156 42.486 42.510 -0.300 0.000 2.917 115 c HN 0.251 nan 8.230 nan 0.000 0.567 116 K N 1.470 121.310 120.400 -0.933 0.000 2.453 116 K HA 0.306 4.626 4.320 0.000 0.000 0.280 116 K C 1.062 177.456 176.600 -0.343 0.000 1.045 116 K CA 1.232 56.981 56.287 -0.896 0.000 1.059 116 K CB -0.225 31.612 32.500 -1.104 0.000 0.901 116 K HN 0.633 nan 8.250 nan 0.000 0.475 117 G N 2.757 111.458 108.800 -0.164 0.000 2.153 117 G HA2 -0.287 3.673 3.960 0.000 0.000 0.252 117 G HA3 -0.287 3.673 3.960 0.000 0.000 0.252 117 G C 0.115 174.996 174.900 -0.032 0.000 0.994 117 G CA 0.715 45.777 45.100 -0.064 0.000 0.698 117 G HN 0.846 nan 8.290 nan 0.000 0.521 118 T N -3.021 111.526 114.554 -0.011 0.000 2.922 118 T HA 0.566 4.916 4.350 0.000 0.000 0.281 118 T C -0.111 174.638 174.700 0.081 0.000 1.005 118 T CA 0.084 62.208 62.100 0.039 0.000 0.982 118 T CB 2.042 70.956 68.868 0.076 0.000 1.158 118 T HN 0.096 nan 8.240 nan 0.000 0.566 119 D N 0.986 121.436 120.400 0.084 0.000 2.498 119 D HA 0.171 4.811 4.640 0.000 0.000 0.229 119 D C 1.485 177.877 176.300 0.154 0.000 1.188 119 D CA -0.401 53.651 54.000 0.086 0.000 1.028 119 D CB -0.246 40.577 40.800 0.038 0.000 1.087 119 D HN 0.524 nan 8.370 nan 0.000 0.510 120 V N 0.969 121.019 119.914 0.227 0.000 3.305 120 V HA -0.127 3.994 4.120 0.000 0.000 0.269 120 V C 1.794 178.103 176.094 0.357 0.000 1.157 120 V CA 0.854 63.401 62.300 0.412 0.000 1.157 120 V CB -0.609 31.414 31.823 0.334 0.000 0.772 120 V HN 0.408 nan 8.190 nan 0.000 0.498 121 Q N 0.839 120.752 119.800 0.189 0.000 2.167 121 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 121 Q C 2.475 178.523 176.000 0.082 0.000 0.970 121 Q CA 1.559 57.442 55.803 0.134 0.000 0.855 121 Q CB -0.315 28.472 28.738 0.082 0.000 0.911 121 Q HN 0.784 nan 8.270 nan 0.000 0.438 122 A N 0.095 122.914 122.820 -0.002 0.000 2.032 122 A HA -0.201 4.120 4.320 0.000 0.000 0.221 122 A C 1.385 178.848 177.584 -0.202 0.000 1.165 122 A CA 1.164 53.112 52.037 -0.148 0.000 0.645 122 A CB -0.996 17.835 19.000 -0.280 0.000 0.807 122 A HN 0.538 nan 8.150 nan 0.000 0.453 123 W N -0.088 121.244 121.300 0.053 0.000 2.525 123 W HA 0.084 4.744 4.660 0.001 0.000 0.259 123 W C 1.448 177.991 176.519 0.039 0.000 1.253 123 W CA 0.816 58.194 57.345 0.055 0.000 1.262 123 W CB -0.121 29.379 29.460 0.068 0.000 1.122 123 W HN 0.499 nan 8.180 nan 0.000 0.607 124 I N -1.981 118.705 120.570 0.192 0.000 3.856 124 I HA 0.322 4.492 4.170 0.000 0.000 0.330 124 I C 0.906 177.062 176.117 0.064 0.000 1.546 124 I CA -0.696 60.678 61.300 0.124 0.000 1.132 124 I CB -0.347 37.727 38.000 0.124 0.000 1.157 124 I HN -0.283 nan 8.210 nan 0.000 0.440 125 R N 2.250 122.771 120.500 0.036 0.000 2.537 125 R HA 0.185 4.525 4.340 0.000 0.000 0.281 125 R C 1.183 177.489 176.300 0.010 0.000 0.988 125 R CA 1.730 57.833 56.100 0.005 0.000 1.077 125 R CB 0.280 30.560 30.300 -0.033 0.000 0.932 125 R HN 0.718 nan 8.270 nan 0.000 0.409 126 G N 2.850 111.655 108.800 0.009 0.000 2.284 126 G HA2 -0.284 3.677 3.960 0.000 0.000 0.230 126 G HA3 -0.284 3.677 3.960 0.000 0.000 0.230 126 G C 0.129 175.037 174.900 0.013 0.000 1.021 126 G CA 0.020 45.125 45.100 0.008 0.000 0.619 126 G HN 0.692 nan 8.290 nan 0.000 0.510 127 C N 2.845 122.156 119.300 0.019 0.000 2.644 127 C HA 0.590 5.050 4.460 0.000 0.000 0.417 127 C C 1.331 176.332 174.990 0.017 0.000 1.304 127 C CA -0.585 58.444 59.018 0.019 0.000 2.035 127 C CB 0.091 27.848 27.740 0.027 0.000 2.673 127 C HN 0.534 nan 8.230 nan 0.000 0.602 128 R N 2.118 122.626 120.500 0.013 0.000 2.594 128 R HA 0.429 4.769 4.340 0.000 0.000 0.272 128 R C -0.086 176.223 176.300 0.015 0.000 1.074 128 R CA -0.293 55.815 56.100 0.012 0.000 1.105 128 R CB 0.348 30.653 30.300 0.008 0.000 1.008 128 R HN 0.599 nan 8.270 nan 0.000 0.472 129 L N 0.000 121.232 121.223 0.016 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.851 54.840 0.019 0.000 0.813 129 L CB 0.000 42.071 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502