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 2vnv_1_C DATA FIRST_RESID 2 DATA SEQUENCE DSQTSSNRAG EFSIPPNTDF RAIFFANAAE QQHIKLFIGD SQEPAAYHKL DATA SEQUENCE TTRDGPREAT LNSGNGKIRF EVSVNGKPSA TDARLAPING KKSDGSPFTV DATA SEQUENCE NFGIVVSEDG HDSDYNDGIV VLQWPIG 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.335 176.300 0.058 0.000 2.045 2 D CA 0.000 54.030 54.000 0.050 0.000 0.868 2 D CB 0.000 40.839 40.800 0.065 0.000 0.688 3 S N 2.578 118.306 115.700 0.046 0.000 2.469 3 S HA -0.188 4.282 4.470 -0.000 0.000 0.238 3 S C 1.353 175.984 174.600 0.053 0.000 0.998 3 S CA 0.731 58.956 58.200 0.043 0.000 0.957 3 S CB 0.029 63.248 63.200 0.032 0.000 0.764 3 S HN 0.494 nan 8.310 nan 0.000 0.514 4 Q N 0.939 120.780 119.800 0.069 0.000 2.432 4 Q HA 0.203 4.542 4.340 -0.000 0.000 0.205 4 Q C -0.009 176.052 176.000 0.101 0.000 0.945 4 Q CA 0.649 56.500 55.803 0.079 0.000 0.924 4 Q CB 0.194 28.989 28.738 0.094 0.000 1.016 4 Q HN 0.583 nan 8.270 nan 0.000 0.503 5 T N 0.344 114.973 114.554 0.125 0.000 2.909 5 T HA 0.519 4.869 4.350 -0.000 0.000 0.299 5 T C -0.594 174.190 174.700 0.140 0.000 1.073 5 T CA -0.665 61.536 62.100 0.169 0.000 0.999 5 T CB 2.059 71.104 68.868 0.296 0.000 1.098 5 T HN 0.127 nan 8.240 nan 0.000 0.477 6 S N 0.551 116.336 115.700 0.142 0.000 2.596 6 S HA 0.916 5.386 4.470 -0.000 0.000 0.270 6 S C -0.885 173.760 174.600 0.075 0.000 1.155 6 S CA -0.822 57.434 58.200 0.092 0.000 0.827 6 S CB 1.883 65.106 63.200 0.039 0.000 1.130 6 S HN 1.115 nan 8.310 nan 0.000 0.467 7 S N 0.365 116.044 115.700 -0.034 0.000 2.607 7 S HA 0.861 5.331 4.470 -0.000 0.000 0.273 7 S C -1.262 173.206 174.600 -0.220 0.000 1.148 7 S CA -0.835 57.197 58.200 -0.280 0.000 0.833 7 S CB 1.263 64.217 63.200 -0.410 0.000 1.130 7 S HN 1.310 nan 8.310 nan 0.000 0.470 8 N N -0.269 118.254 118.700 -0.296 0.000 2.697 8 N HA 0.466 5.205 4.740 -0.000 0.000 0.272 8 N C -0.006 175.401 175.510 -0.171 0.000 1.381 8 N CA -1.237 51.709 53.050 -0.172 0.000 0.797 8 N CB 0.599 39.020 38.487 -0.110 0.000 1.523 8 N HN 0.581 nan 8.380 nan 0.000 0.518 9 R N -0.722 119.722 120.500 -0.094 0.000 2.280 9 R HA 0.097 4.437 4.340 -0.000 0.000 0.207 9 R C 1.090 177.371 176.300 -0.032 0.000 1.043 9 R CA 1.039 57.104 56.100 -0.058 0.000 1.006 9 R CB -0.404 29.875 30.300 -0.035 0.000 0.885 9 R HN 0.704 nan 8.270 nan 0.000 0.467 10 A N 0.567 123.365 122.820 -0.036 0.000 2.239 10 A HA 0.127 4.447 4.320 -0.000 0.000 0.209 10 A C 1.459 179.064 177.584 0.035 0.000 1.171 10 A CA 0.879 52.918 52.037 0.004 0.000 0.768 10 A CB -0.214 18.787 19.000 0.001 0.000 0.790 10 A HN 0.433 nan 8.150 nan 0.000 0.478 11 G N -0.662 108.118 108.800 -0.033 0.000 2.137 11 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.237 11 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.237 11 G C -0.248 174.727 174.900 0.126 0.000 1.002 11 G CA 0.254 45.388 45.100 0.057 0.000 0.702 11 G HN 0.638 nan 8.290 nan 0.000 0.515 12 E N -0.469 119.670 120.200 -0.102 0.000 2.229 12 E HA 0.581 4.931 4.350 -0.000 0.000 0.283 12 E C -0.342 176.080 176.600 -0.296 0.000 1.030 12 E CA -0.329 56.033 56.400 -0.062 0.000 0.836 12 E CB 0.638 30.310 29.700 -0.047 0.000 1.068 12 E HN 0.269 nan 8.360 nan 0.000 0.401 13 F N 0.679 120.659 119.950 0.051 0.000 2.522 13 F HA 0.367 4.894 4.527 -0.000 0.000 0.324 13 F C 0.323 176.089 175.800 -0.056 0.000 1.077 13 F CA -0.821 57.183 58.000 0.006 0.000 0.944 13 F CB 2.046 41.035 39.000 -0.017 0.000 1.175 13 F HN 0.190 nan 8.300 nan 0.000 0.468 14 S N 3.434 119.209 115.700 0.125 0.000 2.596 14 S HA 0.725 5.195 4.470 -0.000 0.000 0.318 14 S C -0.647 173.959 174.600 0.011 0.000 1.097 14 S CA -0.600 57.619 58.200 0.033 0.000 1.080 14 S CB 0.742 63.956 63.200 0.024 0.000 0.991 14 S HN 0.540 nan 8.310 nan 0.000 0.471 15 I N 0.001 120.506 120.570 -0.109 0.000 3.108 15 I HA 0.742 4.911 4.170 -0.000 0.000 0.312 15 I C -3.067 172.964 176.117 -0.142 0.000 1.095 15 I CA -3.383 57.812 61.300 -0.176 0.000 1.000 15 I CB 1.617 39.255 38.000 -0.602 0.000 1.229 15 I HN 0.224 nan 8.210 nan 0.000 0.454 16 P HA 0.193 nan 4.420 nan 0.000 0.265 16 P C -2.508 174.746 177.300 -0.076 0.000 1.187 16 P CA -0.421 62.651 63.100 -0.047 0.000 0.766 16 P CB -0.320 31.384 31.700 0.007 0.000 0.820 17 P HA -0.059 nan 4.420 nan 0.000 0.268 17 P C 0.258 177.547 177.300 -0.020 0.000 1.208 17 P CA 0.661 63.743 63.100 -0.030 0.000 0.777 17 P CB 0.069 31.762 31.700 -0.012 0.000 0.875 18 N N -0.838 117.856 118.700 -0.009 0.000 2.747 18 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 18 N C -1.076 174.441 175.510 0.012 0.000 1.107 18 N CA 1.014 54.068 53.050 0.006 0.000 0.707 18 N CB -1.734 36.758 38.487 0.009 0.000 1.054 18 N HN 0.306 nan 8.380 nan 0.000 0.555 19 T N 1.170 115.723 114.554 -0.001 0.000 2.733 19 T HA 0.179 4.529 4.350 -0.000 0.000 0.294 19 T C -0.434 174.326 174.700 0.100 0.000 0.956 19 T CA -0.550 61.554 62.100 0.007 0.000 0.987 19 T CB 0.771 69.552 68.868 -0.146 0.000 0.920 19 T HN 0.046 nan 8.240 nan 0.000 0.470 20 D N 3.648 124.102 120.400 0.089 0.000 2.390 20 D HA 0.351 4.991 4.640 -0.000 0.000 0.249 20 D C -0.058 176.347 176.300 0.174 0.000 1.144 20 D CA 0.244 54.285 54.000 0.067 0.000 0.880 20 D CB 0.417 41.228 40.800 0.019 0.000 1.182 20 D HN 0.519 nan 8.370 nan 0.000 0.451 21 F N -0.522 119.423 119.950 -0.009 0.000 2.643 21 F HA 0.617 5.144 4.527 -0.000 0.000 0.314 21 F C -0.488 175.349 175.800 0.061 0.000 1.096 21 F CA -1.385 56.643 58.000 0.047 0.000 0.953 21 F CB 1.216 40.196 39.000 -0.033 0.000 1.345 21 F HN -0.159 nan 8.300 nan 0.000 0.468 22 R N 1.624 122.254 120.500 0.218 0.000 2.486 22 R HA 0.798 5.137 4.340 -0.000 0.000 0.286 22 R C -1.050 175.421 176.300 0.284 0.000 0.999 22 R CA -0.997 55.180 56.100 0.129 0.000 0.993 22 R CB 1.511 31.891 30.300 0.132 0.000 1.084 22 R HN 0.962 nan 8.270 nan 0.000 0.487 23 A N 3.674 126.630 122.820 0.227 0.000 2.353 23 A HA 0.590 4.910 4.320 -0.000 0.000 0.299 23 A C -0.426 177.270 177.584 0.187 0.000 1.089 23 A CA -0.707 51.461 52.037 0.220 0.000 0.736 23 A CB 0.773 19.942 19.000 0.282 0.000 1.195 23 A HN 0.633 nan 8.150 nan 0.000 0.447 24 I N 2.490 123.119 120.570 0.098 0.000 2.378 24 I HA 0.440 4.609 4.170 -0.000 0.000 0.291 24 I C -1.209 175.001 176.117 0.155 0.000 0.992 24 I CA -0.346 61.085 61.300 0.219 0.000 1.154 24 I CB 1.459 39.590 38.000 0.217 0.000 1.315 24 I HN 0.533 nan 8.210 nan 0.000 0.448 25 F N 6.879 126.952 119.950 0.205 0.000 2.469 25 F HA 0.651 5.178 4.527 -0.001 0.000 0.332 25 F C -0.061 175.900 175.800 0.269 0.000 1.103 25 F CA -0.770 57.330 58.000 0.165 0.000 0.979 25 F CB 1.488 40.552 39.000 0.106 0.000 1.137 25 F HN 0.302 nan 8.300 nan 0.000 0.463 26 F N 0.128 120.176 119.950 0.164 0.000 2.741 26 F HA 0.928 5.455 4.527 -0.000 0.000 0.313 26 F C -1.501 174.346 175.800 0.077 0.000 1.153 26 F CA -1.606 56.450 58.000 0.094 0.000 0.931 26 F CB 1.110 40.142 39.000 0.053 0.000 1.335 26 F HN 0.611 nan 8.300 nan 0.000 0.460 27 A N 1.148 124.073 122.820 0.175 0.000 2.454 27 A HA 0.729 5.049 4.320 -0.000 0.000 0.302 27 A C -1.559 176.089 177.584 0.107 0.000 1.079 27 A CA -0.925 51.140 52.037 0.046 0.000 0.731 27 A CB 1.408 20.437 19.000 0.049 0.000 1.299 27 A HN 0.761 nan 8.150 nan 0.000 0.413 28 N N 0.786 119.510 118.700 0.041 0.000 2.841 28 N HA 0.548 5.288 4.740 -0.000 0.000 0.257 28 N C -0.930 174.586 175.510 0.010 0.000 1.396 28 N CA 0.235 53.317 53.050 0.054 0.000 0.823 28 N CB 1.456 39.980 38.487 0.062 0.000 1.162 28 N HN 0.954 nan 8.380 nan 0.000 0.503 29 A N -0.444 122.377 122.820 0.002 0.000 2.605 29 A HA 0.719 5.039 4.320 -0.000 0.000 0.294 29 A C 0.021 177.583 177.584 -0.035 0.000 1.062 29 A CA -0.361 51.655 52.037 -0.035 0.000 0.682 29 A CB 0.665 19.638 19.000 -0.046 0.000 1.278 29 A HN 0.274 nan 8.150 nan 0.000 0.410 30 A N 0.134 122.912 122.820 -0.070 0.000 1.984 30 A HA 0.357 4.677 4.320 -0.000 0.000 0.214 30 A C 0.671 178.221 177.584 -0.056 0.000 1.173 30 A CA 0.840 52.843 52.037 -0.057 0.000 0.673 30 A CB -0.153 18.808 19.000 -0.064 0.000 0.830 30 A HN 0.687 nan 8.150 nan 0.000 0.453 31 E N 1.638 121.780 120.200 -0.097 0.000 2.313 31 E HA 0.204 4.554 4.350 -0.000 0.000 0.272 31 E C -0.461 176.145 176.600 0.010 0.000 1.038 31 E CA -0.353 56.018 56.400 -0.048 0.000 0.863 31 E CB 0.381 30.027 29.700 -0.089 0.000 1.060 31 E HN 0.374 nan 8.360 nan 0.000 0.402 32 Q N 2.068 121.904 119.800 0.060 0.000 2.244 32 Q HA -0.015 4.325 4.340 -0.000 0.000 0.278 32 Q C -0.194 175.910 176.000 0.173 0.000 1.093 32 Q CA 0.279 56.130 55.803 0.081 0.000 0.916 32 Q CB 0.263 29.054 28.738 0.089 0.000 1.159 32 Q HN 0.174 nan 8.270 nan 0.000 0.384 33 Q N 2.694 122.564 119.800 0.116 0.000 2.337 33 Q HA 0.170 4.510 4.340 -0.000 0.000 0.255 33 Q C -0.654 175.477 176.000 0.218 0.000 0.997 33 Q CA -0.266 55.642 55.803 0.175 0.000 0.925 33 Q CB 0.426 29.227 28.738 0.106 0.000 1.212 33 Q HN 0.401 nan 8.270 nan 0.000 0.436 34 H N 2.389 121.568 119.070 0.182 0.000 2.846 34 H HA 0.352 4.908 4.556 -0.000 0.000 0.278 34 H C -0.221 175.306 175.328 0.331 0.000 1.117 34 H CA -0.097 56.141 56.048 0.317 0.000 1.406 34 H CB 0.096 30.044 29.762 0.311 0.000 1.445 34 H HN 0.402 nan 8.280 nan 0.000 0.469 35 I N 3.814 124.674 120.570 0.482 0.000 2.382 35 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 35 I C -0.201 176.236 176.117 0.533 0.000 1.002 35 I CA -0.599 60.999 61.300 0.497 0.000 1.135 35 I CB 1.031 39.370 38.000 0.565 0.000 1.288 35 I HN 0.321 nan 8.210 nan 0.000 0.448 36 K N 6.777 127.402 120.400 0.375 0.000 2.221 36 K HA 0.645 4.965 4.320 -0.000 0.000 0.258 36 K C -1.146 175.497 176.600 0.071 0.000 0.944 36 K CA -0.709 55.619 56.287 0.069 0.000 0.823 36 K CB 2.891 35.270 32.500 -0.201 0.000 1.113 36 K HN 0.476 nan 8.250 nan 0.000 0.431 37 L N 4.210 125.343 121.223 -0.149 0.000 2.325 37 L HA 0.527 4.866 4.340 -0.000 0.000 0.281 37 L C -1.556 175.049 176.870 -0.442 0.000 1.004 37 L CA -0.665 53.982 54.840 -0.322 0.000 0.823 37 L CB 0.535 42.554 42.059 -0.067 0.000 1.236 37 L HN 0.506 nan 8.230 nan 0.000 0.415 38 F N 4.917 124.759 119.950 -0.181 0.000 2.492 38 F HA 0.565 5.092 4.527 -0.000 0.000 0.327 38 F C 0.008 175.757 175.800 -0.084 0.000 1.079 38 F CA -0.615 57.331 58.000 -0.091 0.000 0.967 38 F CB 1.829 40.786 39.000 -0.072 0.000 1.169 38 F HN 0.178 nan 8.300 nan 0.000 0.472 39 I N 1.956 122.615 120.570 0.147 0.000 2.406 39 I HA 0.554 4.724 4.170 -0.000 0.000 0.290 39 I C 0.594 176.757 176.117 0.078 0.000 0.999 39 I CA -0.369 60.984 61.300 0.088 0.000 1.124 39 I CB 1.267 39.319 38.000 0.086 0.000 1.289 39 I HN 0.849 nan 8.210 nan 0.000 0.441 40 G N 5.700 114.526 108.800 0.044 0.000 2.574 40 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.286 40 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.286 40 G C 0.304 175.219 174.900 0.024 0.000 1.212 40 G CA 0.345 45.461 45.100 0.026 0.000 0.979 40 G HN 0.632 nan 8.290 nan 0.000 0.557 41 D N 0.882 121.293 120.400 0.017 0.000 2.340 41 D HA 0.263 4.903 4.640 -0.000 0.000 0.220 41 D C 1.415 177.726 176.300 0.017 0.000 1.039 41 D CA 0.910 54.911 54.000 0.003 0.000 0.866 41 D CB 0.220 41.017 40.800 -0.004 0.000 0.913 41 D HN 0.465 nan 8.370 nan 0.000 0.523 42 S N 0.691 116.429 115.700 0.062 0.000 2.558 42 S HA -0.080 4.390 4.470 -0.000 0.000 0.288 42 S C 1.273 175.952 174.600 0.131 0.000 1.318 42 S CA -0.119 58.139 58.200 0.097 0.000 1.056 42 S CB 1.479 64.754 63.200 0.124 0.000 0.853 42 S HN 0.182 nan 8.310 nan 0.000 0.505 43 Q N 2.410 122.271 119.800 0.101 0.000 2.269 43 Q HA 0.085 4.424 4.340 -0.000 0.000 0.201 43 Q C -0.212 175.936 176.000 0.248 0.000 0.946 43 Q CA 0.867 56.724 55.803 0.090 0.000 0.877 43 Q CB 0.164 28.926 28.738 0.041 0.000 0.963 43 Q HN 0.615 nan 8.270 nan 0.000 0.472 44 E N 2.145 122.485 120.200 0.233 0.000 2.204 44 E HA 0.324 4.674 4.350 -0.000 0.000 0.276 44 E C -2.483 174.153 176.600 0.060 0.000 0.974 44 E CA -2.660 53.843 56.400 0.172 0.000 0.815 44 E CB 1.304 31.040 29.700 0.059 0.000 1.119 44 E HN 0.202 nan 8.360 nan 0.000 0.393 45 P HA 0.072 nan 4.420 nan 0.000 0.271 45 P C 0.004 177.113 177.300 -0.317 0.000 1.216 45 P CA 0.003 62.627 63.100 -0.792 0.000 0.776 45 P CB 0.938 32.075 31.700 -0.937 0.000 0.881 46 A N 2.588 125.259 122.820 -0.249 0.000 2.014 46 A HA 0.334 4.654 4.320 -0.000 0.000 0.218 46 A C 1.064 178.589 177.584 -0.099 0.000 1.163 46 A CA 1.458 53.428 52.037 -0.112 0.000 0.652 46 A CB -0.479 18.491 19.000 -0.050 0.000 0.808 46 A HN 0.735 nan 8.150 nan 0.000 0.449 47 A N -1.930 120.825 122.820 -0.109 0.000 2.549 47 A HA 0.610 4.930 4.320 -0.000 0.000 0.297 47 A C -1.580 175.937 177.584 -0.112 0.000 1.061 47 A CA -0.372 51.605 52.037 -0.099 0.000 0.690 47 A CB 1.079 20.136 19.000 0.094 0.000 1.287 47 A HN 0.867 nan 8.150 nan 0.000 0.402 48 Y N 2.782 122.777 120.300 -0.509 0.000 2.358 48 Y HA 0.578 5.128 4.550 -0.000 0.000 0.324 48 Y C -1.534 173.921 175.900 -0.742 0.000 1.123 48 Y CA -1.135 56.702 58.100 -0.438 0.000 1.067 48 Y CB 1.072 39.363 38.460 -0.282 0.000 1.230 48 Y HN 0.794 nan 8.280 nan 0.000 0.429 49 H N 4.391 123.288 119.070 -0.288 0.000 2.690 49 H HA 0.470 5.026 4.556 -0.000 0.000 0.368 49 H C -1.111 174.015 175.328 -0.338 0.000 1.150 49 H CA -0.996 54.781 56.048 -0.453 0.000 1.174 49 H CB 2.725 32.182 29.762 -0.509 0.000 1.684 49 H HN 0.546 nan 8.280 nan 0.000 0.538 50 K N 3.069 123.300 120.400 -0.282 0.000 2.507 50 K HA 0.473 4.792 4.320 -0.000 0.000 0.253 50 K C -1.277 175.235 176.600 -0.146 0.000 0.969 50 K CA -0.290 55.809 56.287 -0.314 0.000 0.908 50 K CB 0.568 32.756 32.500 -0.520 0.000 1.127 50 K HN 0.375 nan 8.250 nan 0.000 0.437 51 L N 2.520 123.713 121.223 -0.050 0.000 2.401 51 L HA 0.538 4.878 4.340 -0.000 0.000 0.266 51 L C 0.170 177.048 176.870 0.013 0.000 0.991 51 L CA -0.911 53.926 54.840 -0.005 0.000 0.818 51 L CB 2.231 44.317 42.059 0.045 0.000 1.321 51 L HN 0.639 nan 8.230 nan 0.000 0.413 52 T N -3.283 111.277 114.554 0.010 0.000 2.919 52 T HA 0.282 4.632 4.350 -0.000 0.000 0.282 52 T C 0.961 175.682 174.700 0.034 0.000 1.020 52 T CA -0.369 61.741 62.100 0.017 0.000 0.994 52 T CB 1.546 70.417 68.868 0.005 0.000 1.180 52 T HN 0.514 nan 8.240 nan 0.000 0.566 53 T N 0.383 114.959 114.554 0.036 0.000 2.699 53 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 53 T C 1.972 176.696 174.700 0.040 0.000 1.036 53 T CA 1.825 63.957 62.100 0.054 0.000 1.147 53 T CB -0.464 68.430 68.868 0.043 0.000 0.862 53 T HN 0.684 nan 8.240 nan 0.000 0.446 54 R N 1.034 121.547 120.500 0.021 0.000 2.133 54 R HA -0.171 4.168 4.340 -0.000 0.000 0.247 54 R C 1.769 178.074 176.300 0.008 0.000 1.151 54 R CA 1.998 58.104 56.100 0.011 0.000 0.971 54 R CB -0.318 29.985 30.300 0.004 0.000 0.866 54 R HN 0.362 nan 8.270 nan 0.000 0.447 55 D N -0.394 120.012 120.400 0.010 0.000 2.264 55 D HA 0.024 4.664 4.640 -0.000 0.000 0.208 55 D C 1.131 177.433 176.300 0.003 0.000 0.966 55 D CA 1.244 55.244 54.000 -0.001 0.000 0.864 55 D CB -0.008 40.787 40.800 -0.009 0.000 0.933 55 D HN 0.525 nan 8.370 nan 0.000 0.499 56 G N 1.480 110.295 108.800 0.026 0.000 2.645 56 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.239 56 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.239 56 G C -2.532 172.397 174.900 0.049 0.000 1.331 56 G CA -0.407 44.708 45.100 0.025 0.000 0.890 56 G HN 0.111 nan 8.290 nan 0.000 0.572 57 P HA 0.626 nan 4.420 nan 0.000 0.284 57 P C -0.720 176.577 177.300 -0.005 0.000 1.258 57 P CA -0.434 62.701 63.100 0.059 0.000 0.824 57 P CB 1.490 33.192 31.700 0.003 0.000 1.038 58 R N 0.856 121.359 120.500 0.005 0.000 2.837 58 R HA 0.552 4.892 4.340 -0.000 0.000 0.271 58 R C -0.370 175.973 176.300 0.072 0.000 0.993 58 R CA -0.744 55.255 56.100 -0.169 0.000 0.931 58 R CB 2.120 31.928 30.300 -0.819 0.000 1.206 58 R HN 0.593 nan 8.270 nan 0.000 0.474 59 E N 0.225 120.457 120.200 0.053 0.000 2.288 59 E HA 0.715 5.064 4.350 -0.000 0.000 0.268 59 E C -1.554 175.176 176.600 0.217 0.000 0.885 59 E CA -0.717 55.801 56.400 0.197 0.000 0.767 59 E CB 2.422 32.191 29.700 0.115 0.000 1.220 59 E HN 0.664 nan 8.360 nan 0.000 0.427 60 A N 1.889 124.889 122.820 0.300 0.000 2.454 60 A HA 0.684 5.004 4.320 -0.000 0.000 0.302 60 A C -1.039 176.567 177.584 0.036 0.000 1.079 60 A CA -0.579 51.566 52.037 0.181 0.000 0.731 60 A CB 2.126 21.285 19.000 0.266 0.000 1.299 60 A HN 0.470 nan 8.150 nan 0.000 0.413 61 T N 2.127 116.643 114.554 -0.064 0.000 2.809 61 T HA 0.636 4.986 4.350 -0.000 0.000 0.284 61 T C -0.594 173.935 174.700 -0.284 0.000 0.992 61 T CA -0.048 61.947 62.100 -0.176 0.000 0.957 61 T CB 0.213 69.026 68.868 -0.092 0.000 0.942 61 T HN 0.488 nan 8.240 nan 0.000 0.439 62 L N 2.646 123.515 121.223 -0.589 0.000 2.341 62 L HA 0.660 5.000 4.340 -0.000 0.000 0.254 62 L C -0.268 176.269 176.870 -0.555 0.000 1.040 62 L CA -1.190 53.286 54.840 -0.607 0.000 0.837 62 L CB 2.077 43.684 42.059 -0.753 0.000 1.425 62 L HN 0.450 nan 8.230 nan 0.000 0.414 63 N N -0.400 118.182 118.700 -0.197 0.000 2.321 63 N HA 0.140 4.880 4.740 -0.000 0.000 0.299 63 N C 0.500 176.119 175.510 0.182 0.000 1.048 63 N CA -0.117 52.937 53.050 0.007 0.000 0.836 63 N CB 2.145 40.627 38.487 -0.009 0.000 1.269 63 N HN 0.697 nan 8.380 nan 0.000 0.486 64 S N 2.144 117.990 115.700 0.242 0.000 2.547 64 S HA 0.059 4.529 4.470 -0.000 0.000 0.235 64 S C 1.398 176.025 174.600 0.044 0.000 0.980 64 S CA 0.755 59.036 58.200 0.134 0.000 0.941 64 S CB -0.675 62.470 63.200 -0.091 0.000 0.763 64 S HN 0.990 nan 8.310 nan 0.000 0.532 65 G N 3.647 112.472 108.800 0.041 0.000 2.629 65 G HA2 -0.512 3.448 3.960 -0.000 0.000 0.313 65 G HA3 -0.512 3.448 3.960 -0.000 0.000 0.313 65 G C 0.595 175.496 174.900 0.003 0.000 1.217 65 G CA 0.634 45.746 45.100 0.020 0.000 0.994 65 G HN 0.863 nan 8.290 nan 0.000 0.549 66 N N 2.612 121.312 118.700 0.000 0.000 2.571 66 N HA 0.327 5.067 4.740 -0.000 0.000 0.189 66 N C 1.734 177.231 175.510 -0.021 0.000 1.154 66 N CA 2.010 55.056 53.050 -0.007 0.000 0.907 66 N CB -0.035 38.450 38.487 -0.003 0.000 0.977 66 N HN 2.367 nan 8.380 nan 0.000 0.449 67 G N -1.034 107.744 108.800 -0.037 0.000 2.231 67 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.206 67 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.206 67 G C -0.451 174.400 174.900 -0.082 0.000 0.996 67 G CA -0.186 44.869 45.100 -0.075 0.000 0.645 67 G HN 0.309 nan 8.290 nan 0.000 0.498 68 K N 0.886 121.260 120.400 -0.043 0.000 2.234 68 K HA 0.718 5.038 4.320 -0.000 0.000 0.277 68 K C -0.073 176.513 176.600 -0.024 0.000 1.038 68 K CA -0.345 55.928 56.287 -0.024 0.000 0.888 68 K CB 1.405 33.901 32.500 -0.007 0.000 1.091 68 K HN 0.395 nan 8.250 nan 0.000 0.467 69 I N 3.623 124.183 120.570 -0.015 0.000 2.509 69 I HA 0.443 4.613 4.170 -0.000 0.000 0.293 69 I C 0.203 176.348 176.117 0.047 0.000 1.020 69 I CA -0.847 60.432 61.300 -0.036 0.000 1.088 69 I CB 1.727 39.628 38.000 -0.164 0.000 1.267 69 I HN 0.490 nan 8.210 nan 0.000 0.430 70 R N 4.446 124.932 120.500 -0.024 0.000 2.808 70 R HA 0.714 5.054 4.340 -0.000 0.000 0.272 70 R C -2.009 174.251 176.300 -0.067 0.000 0.995 70 R CA -0.734 55.404 56.100 0.063 0.000 0.917 70 R CB 1.760 32.104 30.300 0.073 0.000 1.217 70 R HN 0.276 nan 8.270 nan 0.000 0.471 71 F N 0.184 120.294 119.950 0.265 0.000 2.522 71 F HA 0.428 4.954 4.527 -0.000 0.000 0.324 71 F C -0.174 175.783 175.800 0.262 0.000 1.077 71 F CA -0.727 57.445 58.000 0.288 0.000 0.944 71 F CB 2.637 41.774 39.000 0.228 0.000 1.175 71 F HN 0.458 nan 8.300 nan 0.000 0.468 72 E N 1.926 122.424 120.200 0.497 0.000 2.185 72 E HA 0.504 4.854 4.350 -0.000 0.000 0.261 72 E C -1.458 175.330 176.600 0.315 0.000 0.879 72 E CA -0.636 55.970 56.400 0.343 0.000 0.756 72 E CB 2.422 32.322 29.700 0.333 0.000 1.152 72 E HN 0.242 nan 8.360 nan 0.000 0.416 73 V N 2.723 122.782 119.914 0.241 0.000 2.417 73 V HA 0.467 4.586 4.120 -0.000 0.000 0.291 73 V C -0.132 176.052 176.094 0.150 0.000 1.024 73 V CA -0.520 61.907 62.300 0.211 0.000 0.861 73 V CB 1.394 33.312 31.823 0.159 0.000 0.985 73 V HN 0.746 nan 8.190 nan 0.000 0.436 74 S N 3.718 119.515 115.700 0.161 0.000 2.569 74 S HA 0.910 5.379 4.470 -0.000 0.000 0.280 74 S C -1.210 173.435 174.600 0.076 0.000 1.111 74 S CA -0.772 57.474 58.200 0.077 0.000 0.887 74 S CB 2.249 65.455 63.200 0.011 0.000 1.095 74 S HN 0.457 nan 8.310 nan 0.000 0.476 75 V N 1.840 121.769 119.914 0.026 0.000 2.655 75 V HA 0.493 4.613 4.120 -0.000 0.000 0.301 75 V C -0.191 175.909 176.094 0.010 0.000 1.082 75 V CA -0.881 61.450 62.300 0.053 0.000 0.899 75 V CB 0.947 32.817 31.823 0.078 0.000 1.014 75 V HN 1.142 nan 8.190 nan 0.000 0.429 76 N N 3.274 121.966 118.700 -0.012 0.000 2.735 76 N HA -0.218 4.521 4.740 -0.000 0.000 0.248 76 N C 1.076 176.565 175.510 -0.035 0.000 1.083 76 N CA 0.950 53.998 53.050 -0.004 0.000 0.703 76 N CB -0.726 37.792 38.487 0.051 0.000 1.005 76 N HN 1.598 nan 8.380 nan 0.000 0.550 77 G N -0.970 107.771 108.800 -0.097 0.000 2.159 77 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.256 77 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.256 77 G C -0.137 174.738 174.900 -0.041 0.000 0.977 77 G CA 0.839 45.893 45.100 -0.076 0.000 0.652 77 G HN 0.470 nan 8.290 nan 0.000 0.531 78 K N 0.832 121.217 120.400 -0.025 0.000 2.292 78 K HA 0.522 4.842 4.320 -0.000 0.000 0.257 78 K C -2.822 173.782 176.600 0.007 0.000 0.940 78 K CA -2.188 54.096 56.287 -0.005 0.000 0.811 78 K CB 2.357 34.860 32.500 0.005 0.000 1.120 78 K HN -0.043 nan 8.250 nan 0.000 0.428 79 P HA 0.049 nan 4.420 nan 0.000 0.271 79 P C -0.786 176.531 177.300 0.028 0.000 1.220 79 P CA -0.060 63.058 63.100 0.029 0.000 0.768 79 P CB 0.827 32.543 31.700 0.028 0.000 0.848 80 S N 1.582 117.304 115.700 0.037 0.000 2.592 80 S HA 0.469 4.939 4.470 -0.000 0.000 0.271 80 S C 0.353 174.964 174.600 0.019 0.000 1.326 80 S CA -0.502 57.706 58.200 0.013 0.000 1.024 80 S CB 0.511 63.716 63.200 0.010 0.000 0.921 80 S HN 0.557 nan 8.310 nan 0.000 0.527 81 A N 2.394 125.210 122.820 -0.006 0.000 2.462 81 A HA 0.515 4.835 4.320 -0.000 0.000 0.243 81 A C 0.680 178.322 177.584 0.095 0.000 1.076 81 A CA -0.270 51.803 52.037 0.061 0.000 0.773 81 A CB -0.215 18.849 19.000 0.106 0.000 1.010 81 A HN 0.833 nan 8.150 nan 0.000 0.493 82 T N -0.687 113.953 114.554 0.143 0.000 2.916 82 T HA 0.748 5.098 4.350 -0.000 0.000 0.292 82 T C -1.014 173.772 174.700 0.144 0.000 1.064 82 T CA -0.706 61.474 62.100 0.134 0.000 1.011 82 T CB 2.089 71.007 68.868 0.083 0.000 1.152 82 T HN 0.605 nan 8.240 nan 0.000 0.510 83 D N -0.917 119.548 120.400 0.107 0.000 2.596 83 D HA 0.735 5.375 4.640 -0.000 0.000 0.262 83 D C -1.487 174.825 176.300 0.021 0.000 1.210 83 D CA -0.325 53.699 54.000 0.041 0.000 0.873 83 D CB 2.329 43.133 40.800 0.007 0.000 1.408 83 D HN 1.092 nan 8.370 nan 0.000 0.441 84 A N 0.727 123.546 122.820 -0.002 0.000 2.608 84 A HA 0.829 5.148 4.320 -0.000 0.000 0.292 84 A C -1.320 176.281 177.584 0.029 0.000 1.066 84 A CA -0.686 51.364 52.037 0.023 0.000 0.676 84 A CB 1.639 20.593 19.000 -0.076 0.000 1.277 84 A HN 0.656 nan 8.150 nan 0.000 0.413 85 R N 0.315 120.897 120.500 0.137 0.000 2.734 85 R HA 0.792 5.132 4.340 -0.000 0.000 0.271 85 R C -1.886 174.590 176.300 0.293 0.000 1.021 85 R CA -0.906 55.277 56.100 0.139 0.000 0.893 85 R CB 0.845 31.197 30.300 0.086 0.000 1.244 85 R HN 0.505 nan 8.270 nan 0.000 0.464 86 L N 0.863 122.232 121.223 0.243 0.000 2.357 86 L HA 0.711 5.050 4.340 -0.000 0.000 0.273 86 L C -0.003 176.957 176.870 0.150 0.000 1.080 86 L CA -0.714 54.281 54.840 0.258 0.000 0.803 86 L CB 1.885 44.088 42.059 0.241 0.000 1.174 86 L HN 0.965 nan 8.230 nan 0.000 0.443 87 A N 3.217 126.120 122.820 0.139 0.000 3.410 87 A HA 0.464 4.784 4.320 -0.000 0.000 0.276 87 A C -2.525 175.126 177.584 0.111 0.000 0.995 87 A CA -0.955 51.134 52.037 0.087 0.000 0.934 87 A CB -0.219 18.809 19.000 0.046 0.000 1.191 87 A HN 0.383 nan 8.150 nan 0.000 0.511 88 P HA 0.350 nan 4.420 nan 0.000 0.274 88 P C -0.394 176.945 177.300 0.064 0.000 1.231 88 P CA 0.089 63.227 63.100 0.063 0.000 0.790 88 P CB 1.152 32.839 31.700 -0.021 0.000 0.951 89 I N 2.741 123.378 120.570 0.111 0.000 2.321 89 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 89 I C 0.505 176.579 176.117 -0.071 0.000 0.998 89 I CA -0.357 60.971 61.300 0.046 0.000 1.227 89 I CB 0.600 38.689 38.000 0.149 0.000 1.368 89 I HN 0.163 nan 8.210 nan 0.000 0.466 90 N N 5.562 124.154 118.700 -0.181 0.000 2.476 90 N HA 0.480 5.219 4.740 -0.000 0.000 0.257 90 N C -0.204 175.002 175.510 -0.507 0.000 0.970 90 N CA -0.137 52.711 53.050 -0.337 0.000 0.938 90 N CB 2.430 40.801 38.487 -0.194 0.000 1.144 90 N HN 0.792 nan 8.380 nan 0.000 0.500 91 G N 1.121 109.263 108.800 -1.096 0.000 3.211 91 G HA2 0.545 4.505 3.960 -0.000 0.000 0.262 91 G HA3 0.545 4.505 3.960 -0.000 0.000 0.262 91 G C -0.972 173.495 174.900 -0.721 0.000 1.352 91 G CA -0.349 44.175 45.100 -0.960 0.000 1.004 91 G HN 0.196 nan 8.290 nan 0.000 0.559 92 K N 0.464 120.761 120.400 -0.170 0.000 2.427 92 K HA 0.426 4.746 4.320 -0.000 0.000 0.252 92 K C -0.626 176.154 176.600 0.300 0.000 0.931 92 K CA -0.718 55.611 56.287 0.070 0.000 0.793 92 K CB 2.850 35.364 32.500 0.024 0.000 1.211 92 K HN 0.449 nan 8.250 nan 0.000 0.426 93 K N 0.190 120.757 120.400 0.278 0.000 2.118 93 K HA 0.082 4.402 4.320 -0.000 0.000 0.240 93 K C 1.439 178.104 176.600 0.108 0.000 1.035 93 K CA 0.073 56.476 56.287 0.193 0.000 0.899 93 K CB 0.489 33.076 32.500 0.144 0.000 1.085 93 K HN 0.704 nan 8.250 nan 0.000 0.498 94 S N 0.286 116.026 115.700 0.067 0.000 2.399 94 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 94 S C 1.266 175.889 174.600 0.039 0.000 1.022 94 S CA 1.646 59.873 58.200 0.045 0.000 0.983 94 S CB -0.414 62.802 63.200 0.028 0.000 0.803 94 S HN 0.762 nan 8.310 nan 0.000 0.480 95 D N 0.471 120.895 120.400 0.040 0.000 2.349 95 D HA 0.224 4.863 4.640 -0.000 0.000 0.224 95 D C 1.464 177.785 176.300 0.033 0.000 1.029 95 D CA 0.722 54.741 54.000 0.032 0.000 0.879 95 D CB -0.676 40.141 40.800 0.029 0.000 0.906 95 D HN 0.652 nan 8.370 nan 0.000 0.528 96 G N 0.040 108.865 108.800 0.042 0.000 2.195 96 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.246 96 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.246 96 G C 0.409 175.330 174.900 0.036 0.000 0.984 96 G CA 0.375 45.496 45.100 0.035 0.000 0.633 96 G HN 0.833 nan 8.290 nan 0.000 0.525 97 S N 1.320 117.050 115.700 0.050 0.000 2.601 97 S HA 0.715 5.185 4.470 -0.000 0.000 0.271 97 S C -2.008 172.634 174.600 0.070 0.000 1.305 97 S CA -0.902 57.328 58.200 0.050 0.000 1.022 97 S CB 2.393 65.624 63.200 0.052 0.000 0.940 97 S HN 0.340 nan 8.310 nan 0.000 0.525 98 P HA 0.456 nan 4.420 nan 0.000 0.281 98 P C -0.945 176.414 177.300 0.098 0.000 1.249 98 P CA -0.550 62.548 63.100 -0.004 0.000 0.810 98 P CB 0.359 32.033 31.700 -0.043 0.000 1.008 99 F N -1.840 118.111 119.950 0.002 0.000 2.603 99 F HA 0.832 5.359 4.527 0.000 0.000 0.317 99 F C -1.072 174.724 175.800 -0.007 0.000 1.066 99 F CA -0.890 57.109 58.000 -0.001 0.000 0.941 99 F CB 1.286 40.286 39.000 -0.000 0.000 1.291 99 F HN 0.079 nan 8.300 nan 0.000 0.472 100 T N 2.026 116.700 114.554 0.200 0.000 2.921 100 T HA 0.613 4.962 4.350 -0.000 0.000 0.297 100 T C -1.352 173.428 174.700 0.133 0.000 1.013 100 T CA -0.637 61.507 62.100 0.073 0.000 0.990 100 T CB 1.733 70.595 68.868 -0.010 0.000 1.023 100 T HN 0.610 nan 8.240 nan 0.000 0.447 101 V N 4.194 124.177 119.914 0.116 0.000 2.448 101 V HA 0.464 4.583 4.120 -0.000 0.000 0.295 101 V C -0.207 175.734 176.094 -0.254 0.000 1.025 101 V CA -1.073 61.199 62.300 -0.046 0.000 0.859 101 V CB 1.653 33.545 31.823 0.115 0.000 0.988 101 V HN 0.775 nan 8.190 nan 0.000 0.431 102 N N 3.608 121.864 118.700 -0.739 0.000 2.456 102 N HA 0.632 5.372 4.740 -0.000 0.000 0.288 102 N C -1.192 173.479 175.510 -1.398 0.000 1.059 102 N CA -0.073 52.309 53.050 -1.114 0.000 0.946 102 N CB 1.905 39.172 38.487 -2.032 0.000 1.150 102 N HN 0.465 nan 8.380 nan 0.000 0.479 103 F N -0.477 119.106 119.950 -0.613 0.000 2.565 103 F HA 0.545 5.072 4.527 -0.000 0.000 0.313 103 F C 0.824 176.541 175.800 -0.138 0.000 1.091 103 F CA -0.842 56.971 58.000 -0.311 0.000 0.915 103 F CB 2.226 41.147 39.000 -0.132 0.000 1.208 103 F HN 0.334 nan 8.300 nan 0.000 0.453 104 G N 2.220 111.121 108.800 0.167 0.000 2.482 104 G HA2 0.805 4.764 3.960 -0.000 0.000 0.317 104 G HA3 0.805 4.764 3.960 -0.000 0.000 0.317 104 G C -1.550 173.417 174.900 0.112 0.000 1.241 104 G CA -0.714 44.458 45.100 0.119 0.000 0.967 104 G HN 0.562 nan 8.290 nan 0.000 0.482 105 I N 0.820 121.533 120.570 0.238 0.000 2.569 105 I HA 0.388 4.557 4.170 -0.000 0.000 0.290 105 I C -0.772 175.442 176.117 0.162 0.000 1.088 105 I CA -1.024 60.358 61.300 0.136 0.000 1.047 105 I CB 2.559 40.624 38.000 0.110 0.000 1.237 105 I HN 0.127 nan 8.210 nan 0.000 0.421 106 V N 6.143 126.041 119.914 -0.028 0.000 2.604 106 V HA 0.649 4.769 4.120 -0.000 0.000 0.305 106 V C -0.143 175.875 176.094 -0.127 0.000 1.043 106 V CA -0.677 61.567 62.300 -0.094 0.000 0.888 106 V CB 2.126 33.721 31.823 -0.380 0.000 0.995 106 V HN 0.556 nan 8.190 nan 0.000 0.429 107 V N 1.462 121.347 119.914 -0.048 0.000 3.126 107 V HA 1.092 5.211 4.120 -0.000 0.000 0.314 107 V C -0.367 175.744 176.094 0.029 0.000 1.138 107 V CA -0.519 61.765 62.300 -0.027 0.000 1.034 107 V CB 2.163 34.008 31.823 0.037 0.000 1.075 107 V HN 1.144 nan 8.190 nan 0.000 0.442 108 S N 0.176 115.886 115.700 0.017 0.000 2.567 108 S HA 0.757 5.227 4.470 -0.000 0.000 0.270 108 S C -1.307 173.184 174.600 -0.182 0.000 1.152 108 S CA -0.577 57.610 58.200 -0.023 0.000 0.835 108 S CB 1.934 65.120 63.200 -0.024 0.000 1.115 108 S HN 1.455 nan 8.310 nan 0.000 0.459 109 E N 0.560 120.534 120.200 -0.376 0.000 2.224 109 E HA 0.478 4.828 4.350 -0.000 0.000 0.265 109 E C -0.467 175.985 176.600 -0.247 0.000 0.878 109 E CA -0.575 55.507 56.400 -0.530 0.000 0.759 109 E CB 1.471 30.398 29.700 -1.289 0.000 1.164 109 E HN 0.681 nan 8.360 nan 0.000 0.414 110 D N 3.212 123.540 120.400 -0.120 0.000 2.349 110 D HA 0.188 4.828 4.640 -0.000 0.000 0.215 110 D C 1.154 177.500 176.300 0.076 0.000 1.016 110 D CA 0.571 54.569 54.000 -0.004 0.000 0.870 110 D CB 0.370 41.183 40.800 0.023 0.000 0.917 110 D HN 0.664 nan 8.370 nan 0.000 0.524 111 G N -0.295 108.523 108.800 0.030 0.000 2.184 111 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.206 111 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.206 111 G C 0.779 175.694 174.900 0.026 0.000 0.995 111 G CA 0.157 45.264 45.100 0.012 0.000 0.651 111 G HN 0.409 nan 8.290 nan 0.000 0.511 112 H N 1.285 120.330 119.070 -0.042 0.000 2.462 112 H HA 0.291 4.847 4.556 -0.000 0.000 0.292 112 H C 1.517 176.837 175.328 -0.014 0.000 1.049 112 H CA 1.876 57.911 56.048 -0.020 0.000 1.334 112 H CB 0.295 30.049 29.762 -0.014 0.000 1.404 112 H HN 0.765 nan 8.280 nan 0.000 0.544 113 D N -2.301 118.155 120.400 0.092 0.000 3.455 113 D HA 0.161 4.801 4.640 -0.000 0.000 0.320 113 D C -0.269 176.057 176.300 0.045 0.000 1.401 113 D CA -0.148 53.888 54.000 0.060 0.000 0.982 113 D CB 0.166 41.005 40.800 0.065 0.000 1.397 113 D HN -0.042 nan 8.370 nan 0.000 0.607 114 S N -1.258 114.491 115.700 0.082 0.000 2.794 114 S HA 0.253 4.723 4.470 -0.000 0.000 0.244 114 S C -0.225 174.525 174.600 0.251 0.000 1.045 114 S CA -0.263 58.042 58.200 0.175 0.000 1.114 114 S CB -0.337 62.989 63.200 0.210 0.000 1.085 114 S HN 0.460 nan 8.310 nan 0.000 0.488 115 D N 0.596 121.081 120.400 0.142 0.000 2.323 115 D HA -0.072 4.568 4.640 -0.000 0.000 0.209 115 D C 0.333 176.764 176.300 0.218 0.000 0.973 115 D CA 0.060 54.147 54.000 0.146 0.000 0.874 115 D CB -0.833 40.013 40.800 0.077 0.000 0.930 115 D HN 0.380 nan 8.370 nan 0.000 0.521 116 Y N 0.396 120.702 120.300 0.010 0.000 4.079 116 Y HA -0.280 4.269 4.550 -0.000 0.000 0.223 116 Y C 0.567 176.457 175.900 -0.016 0.000 1.155 116 Y CA 0.814 58.914 58.100 -0.000 0.000 1.805 116 Y CB -2.394 36.065 38.460 -0.001 0.000 1.571 116 Y HN 0.388 nan 8.280 nan 0.000 0.654 117 N N -2.058 116.666 118.700 0.041 0.000 2.200 117 N HA 0.069 4.809 4.740 -0.000 0.000 0.224 117 N C 0.662 176.142 175.510 -0.050 0.000 1.179 117 N CA 0.546 53.600 53.050 0.007 0.000 0.877 117 N CB 0.224 38.736 38.487 0.041 0.000 1.072 117 N HN 0.223 nan 8.380 nan 0.000 0.519 118 D N 0.728 121.090 120.400 -0.064 0.000 2.097 118 D HA 0.021 4.661 4.640 -0.000 0.000 0.197 118 D C 0.614 176.871 176.300 -0.072 0.000 0.984 118 D CA 1.403 55.365 54.000 -0.063 0.000 0.826 118 D CB -0.146 40.612 40.800 -0.070 0.000 0.973 118 D HN 0.417 nan 8.370 nan 0.000 0.460 119 G N 0.142 108.889 108.800 -0.088 0.000 2.683 119 G HA2 0.596 4.556 3.960 -0.000 0.000 0.299 119 G HA3 0.596 4.556 3.960 -0.000 0.000 0.299 119 G C -0.811 173.975 174.900 -0.189 0.000 1.432 119 G CA -0.422 44.624 45.100 -0.090 0.000 0.978 119 G HN -0.002 nan 8.290 nan 0.000 0.513 120 I N 1.765 122.118 120.570 -0.363 0.000 2.582 120 I HA 0.488 4.658 4.170 -0.000 0.000 0.292 120 I C -0.670 175.156 176.117 -0.485 0.000 1.066 120 I CA -1.175 59.818 61.300 -0.513 0.000 1.053 120 I CB 2.687 40.145 38.000 -0.904 0.000 1.241 120 I HN 0.124 nan 8.210 nan 0.000 0.421 121 V N 6.080 125.747 119.914 -0.412 0.000 2.656 121 V HA 0.469 4.589 4.120 -0.000 0.000 0.307 121 V C -0.449 175.518 176.094 -0.213 0.000 1.051 121 V CA -0.741 61.311 62.300 -0.413 0.000 0.893 121 V CB 2.375 33.785 31.823 -0.689 0.000 0.999 121 V HN 0.384 nan 8.190 nan 0.000 0.426 122 V N 5.739 125.625 119.914 -0.047 0.000 2.409 122 V HA 0.486 4.606 4.120 -0.000 0.000 0.291 122 V C -0.195 175.965 176.094 0.110 0.000 1.020 122 V CA -0.439 61.915 62.300 0.089 0.000 0.848 122 V CB 1.545 33.501 31.823 0.222 0.000 0.990 122 V HN 0.640 nan 8.190 nan 0.000 0.430 123 L N 4.509 125.797 121.223 0.108 0.000 2.343 123 L HA 0.680 5.020 4.340 -0.000 0.000 0.275 123 L C -0.085 176.928 176.870 0.237 0.000 1.056 123 L CA -0.249 54.714 54.840 0.205 0.000 0.804 123 L CB 1.326 43.422 42.059 0.062 0.000 1.203 123 L HN 0.555 nan 8.230 nan 0.000 0.440 124 Q N 3.008 122.973 119.800 0.275 0.000 2.309 124 Q HA 0.417 4.757 4.340 -0.000 0.000 0.273 124 Q C -2.090 174.041 176.000 0.217 0.000 1.040 124 Q CA -0.570 55.174 55.803 -0.097 0.000 0.834 124 Q CB 2.977 31.572 28.738 -0.238 0.000 1.345 124 Q HN 0.690 nan 8.270 nan 0.000 0.414 125 W N 2.294 123.437 121.300 -0.262 0.000 3.066 125 W HA 0.724 5.383 4.660 -0.001 0.000 0.330 125 W C -2.958 173.477 176.519 -0.140 0.000 1.253 125 W CA -1.702 55.577 57.345 -0.110 0.000 1.187 125 W CB 0.239 29.692 29.460 -0.011 0.000 1.434 125 W HN 0.336 nan 8.180 nan 0.000 0.572 126 P HA 0.299 nan 4.420 nan 0.000 0.274 126 P C -0.269 177.086 177.300 0.092 0.000 1.246 126 P CA 0.016 63.224 63.100 0.181 0.000 0.795 126 P CB 1.766 33.542 31.700 0.127 0.000 1.006 127 I N -3.144 117.489 120.570 0.104 0.000 3.449 127 I HA 0.860 5.030 4.170 -0.000 0.000 0.294 127 I C 0.451 176.591 176.117 0.038 0.000 1.163 127 I CA -0.760 60.577 61.300 0.062 0.000 1.010 127 I CB 1.041 39.083 38.000 0.070 0.000 1.307 127 I HN 0.678 nan 8.210 nan 0.000 0.518 128 G N 0.000 108.814 108.800 0.024 0.000 5.446 128 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 128 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 128 G CA 0.000 45.109 45.100 0.015 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925