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 3kwc_1_E DATA FIRST_RESID 4 DATA SEQUENCE QSYAAPPTPW SRDLAEPEIA PTAYVHSFSN LIGDVRIKDY VHIAPGTSIR DATA SEQUENCE ADEGTPFHIG SRTNIQDGVV IHGLQQGRVI GDDGQEYSVW IGDNVSITHM DATA SEQUENCE ALIHGPAYIG DGCFIGFRST VFNARVGAGC VVMMHVLIQD VEIPPGKYVP DATA SEQUENCE SGMVITTQQQ ADRLPNVEES DIHFAQHVVG INEALLSGYQ cAENIAcIAP DATA SEQUENCE IRNEL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.908 176.000 -0.153 0.000 1.003 4 Q CA 0.000 55.716 55.803 -0.145 0.000 1.022 4 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 5 S N 1.875 117.404 115.700 -0.284 0.000 2.473 5 S HA 0.781 5.250 4.470 -0.000 0.000 0.307 5 S C -1.550 172.867 174.600 -0.305 0.000 1.094 5 S CA -0.137 57.958 58.200 -0.175 0.000 1.070 5 S CB 0.613 63.739 63.200 -0.123 0.000 1.019 5 S HN 0.407 nan 8.310 nan 0.000 0.480 6 Y N 1.161 121.437 120.300 -0.040 0.000 2.545 6 Y HA 0.648 5.198 4.550 -0.000 0.000 0.348 6 Y C 0.427 176.305 175.900 -0.038 0.000 1.002 6 Y CA -0.945 57.133 58.100 -0.037 0.000 1.039 6 Y CB 1.629 40.068 38.460 -0.034 0.000 1.271 6 Y HN 0.743 nan 8.280 nan 0.000 0.467 7 A N 1.469 124.369 122.820 0.134 0.000 2.386 7 A HA 0.657 4.977 4.320 -0.000 0.000 0.248 7 A C 0.054 177.665 177.584 0.046 0.000 1.082 7 A CA -0.081 51.991 52.037 0.058 0.000 0.789 7 A CB -0.187 18.830 19.000 0.028 0.000 1.025 7 A HN 0.874 nan 8.150 nan 0.000 0.490 8 A N 2.846 125.669 122.820 0.006 0.000 2.445 8 A HA 0.575 4.894 4.320 -0.000 0.000 0.242 8 A C -2.065 175.501 177.584 -0.030 0.000 1.075 8 A CA -1.091 50.940 52.037 -0.012 0.000 0.777 8 A CB -0.435 18.552 19.000 -0.023 0.000 1.013 8 A HN 0.681 nan 8.150 nan 0.000 0.493 9 P HA 0.332 nan 4.420 nan 0.000 0.277 9 P C -2.829 174.388 177.300 -0.140 0.000 1.240 9 P CA -1.686 61.367 63.100 -0.077 0.000 0.798 9 P CB 0.054 31.709 31.700 -0.074 0.000 0.979 10 P HA 0.142 nan 4.420 nan 0.000 0.276 10 P C -0.263 176.856 177.300 -0.302 0.000 1.243 10 P CA 0.402 63.386 63.100 -0.193 0.000 0.768 10 P CB 0.196 31.817 31.700 -0.132 0.000 0.856 11 T N 0.050 114.322 114.554 -0.470 0.000 2.838 11 T HA 0.497 4.847 4.350 -0.000 0.000 0.292 11 T C -2.228 172.113 174.700 -0.599 0.000 1.113 11 T CA -1.965 59.680 62.100 -0.758 0.000 1.008 11 T CB 0.896 68.750 68.868 -1.691 0.000 1.259 11 T HN -0.058 nan 8.240 nan 0.000 0.520 12 P HA 0.028 nan 4.420 nan 0.000 0.219 12 P C 0.793 178.061 177.300 -0.053 0.000 1.146 12 P CA 1.014 64.011 63.100 -0.172 0.000 0.808 12 P CB -0.162 31.554 31.700 0.026 0.000 0.779 13 W N -1.912 119.386 121.300 -0.003 0.000 3.211 13 W HA 0.498 5.158 4.660 -0.000 0.000 0.292 13 W C 0.056 176.568 176.519 -0.013 0.000 1.268 13 W CA -0.136 57.205 57.345 -0.006 0.000 1.702 13 W CB -0.286 29.173 29.460 -0.003 0.000 1.092 13 W HN -0.184 nan 8.180 nan 0.000 0.643 14 S N 0.814 116.377 115.700 -0.229 0.000 2.543 14 S HA 0.478 4.948 4.470 -0.000 0.000 0.273 14 S C -0.175 174.326 174.600 -0.165 0.000 1.152 14 S CA -0.773 57.356 58.200 -0.118 0.000 0.910 14 S CB 1.014 64.193 63.200 -0.036 0.000 1.105 14 S HN 0.196 nan 8.310 nan 0.000 0.465 15 R N 1.943 122.389 120.500 -0.090 0.000 2.592 15 R HA 0.136 4.476 4.340 -0.000 0.000 0.439 15 R C -0.270 175.998 176.300 -0.054 0.000 0.995 15 R CA 0.135 56.185 56.100 -0.084 0.000 1.141 15 R CB 0.486 30.742 30.300 -0.074 0.000 1.495 15 R HN 0.767 nan 8.270 nan 0.000 0.579 16 D N 0.239 120.614 120.400 -0.043 0.000 2.349 16 D HA -0.036 4.603 4.640 -0.000 0.000 0.215 16 D C 0.782 177.064 176.300 -0.029 0.000 1.016 16 D CA -0.061 53.921 54.000 -0.030 0.000 0.870 16 D CB 0.025 40.812 40.800 -0.021 0.000 0.917 16 D HN 0.142 nan 8.370 nan 0.000 0.524 17 L N -0.867 120.335 121.223 -0.037 0.000 3.660 17 L HA -0.210 4.130 4.340 -0.000 0.000 0.440 17 L C 0.460 177.318 176.870 -0.020 0.000 1.262 17 L CA -0.015 54.807 54.840 -0.030 0.000 0.837 17 L CB -2.454 39.589 42.059 -0.027 0.000 1.689 17 L HN 0.209 nan 8.230 nan 0.000 0.890 18 A N 0.421 123.227 122.820 -0.023 0.000 2.425 18 A HA 0.542 4.862 4.320 -0.000 0.000 0.242 18 A C 0.567 178.140 177.584 -0.018 0.000 1.077 18 A CA 0.248 52.273 52.037 -0.021 0.000 0.781 18 A CB 0.438 19.423 19.000 -0.026 0.000 1.020 18 A HN 0.509 nan 8.150 nan 0.000 0.494 19 E N 1.059 121.249 120.200 -0.016 0.000 2.299 19 E HA 0.449 4.799 4.350 -0.000 0.000 0.265 19 E C -2.695 173.894 176.600 -0.018 0.000 0.911 19 E CA -2.063 54.329 56.400 -0.014 0.000 0.789 19 E CB 1.358 31.047 29.700 -0.018 0.000 1.246 19 E HN 0.423 nan 8.360 nan 0.000 0.427 20 P HA -0.036 nan 4.420 nan 0.000 0.267 20 P C -0.962 176.326 177.300 -0.020 0.000 1.200 20 P CA 0.319 63.408 63.100 -0.018 0.000 0.772 20 P CB 0.454 32.143 31.700 -0.019 0.000 0.855 21 E N 2.444 122.636 120.200 -0.014 0.000 2.073 21 E HA 0.323 4.673 4.350 -0.000 0.000 0.269 21 E C -0.594 175.987 176.600 -0.032 0.000 0.917 21 E CA -0.389 56.002 56.400 -0.016 0.000 0.757 21 E CB 0.418 30.119 29.700 0.002 0.000 1.111 21 E HN 0.371 nan 8.360 nan 0.000 0.410 22 I N 2.631 123.176 120.570 -0.042 0.000 2.362 22 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 22 I C 0.348 176.429 176.117 -0.060 0.000 0.994 22 I CA -0.785 60.481 61.300 -0.056 0.000 1.158 22 I CB 1.749 39.712 38.000 -0.061 0.000 1.315 22 I HN 0.429 nan 8.210 nan 0.000 0.451 23 A N 7.937 130.712 122.820 -0.075 0.000 2.511 23 A HA 0.270 4.590 4.320 -0.000 0.000 0.242 23 A C -1.504 176.028 177.584 -0.088 0.000 1.069 23 A CA -0.843 51.139 52.037 -0.092 0.000 0.763 23 A CB -0.264 18.657 19.000 -0.133 0.000 1.001 23 A HN 0.605 nan 8.150 nan 0.000 0.498 24 P HA -0.188 nan 4.420 nan 0.000 0.217 24 P C 1.502 178.765 177.300 -0.062 0.000 1.148 24 P CA 2.172 65.237 63.100 -0.059 0.000 0.834 24 P CB -0.094 31.576 31.700 -0.050 0.000 0.783 25 T N -4.127 110.346 114.554 -0.134 0.000 3.118 25 T HA 0.291 4.641 4.350 -0.000 0.000 0.260 25 T C 0.906 175.569 174.700 -0.062 0.000 1.139 25 T CA 0.093 62.099 62.100 -0.158 0.000 1.085 25 T CB -0.610 67.948 68.868 -0.515 0.000 0.934 25 T HN 0.049 nan 8.240 nan 0.000 0.518 26 A N 0.800 123.593 122.820 -0.046 0.000 2.332 26 A HA 0.580 4.900 4.320 -0.000 0.000 0.258 26 A C -0.809 176.850 177.584 0.124 0.000 1.087 26 A CA -0.672 51.389 52.037 0.040 0.000 0.802 26 A CB 0.148 19.141 19.000 -0.012 0.000 1.042 26 A HN 0.582 nan 8.150 nan 0.000 0.489 27 Y N 1.188 121.529 120.300 0.068 0.000 2.326 27 Y HA 0.508 5.058 4.550 -0.000 0.000 0.329 27 Y C -0.935 175.020 175.900 0.092 0.000 0.973 27 Y CA -0.589 57.550 58.100 0.064 0.000 1.162 27 Y CB 1.702 40.211 38.460 0.082 0.000 1.147 27 Y HN 0.436 nan 8.280 nan 0.000 0.456 28 V N 6.051 125.666 119.914 -0.499 0.000 2.417 28 V HA 0.259 4.379 4.120 -0.000 0.000 0.291 28 V C 0.032 175.804 176.094 -0.537 0.000 1.024 28 V CA -0.852 61.259 62.300 -0.315 0.000 0.861 28 V CB 0.902 32.608 31.823 -0.195 0.000 0.985 28 V HN 0.755 nan 8.190 nan 0.000 0.436 29 H N 2.507 121.411 119.070 -0.278 0.000 2.897 29 H HA 0.063 4.619 4.556 -0.000 0.000 0.347 29 H C 1.224 176.489 175.328 -0.105 0.000 1.068 29 H CA 0.280 56.240 56.048 -0.147 0.000 1.426 29 H CB 1.190 30.937 29.762 -0.025 0.000 1.410 29 H HN 0.720 nan 8.280 nan 0.000 0.597 30 S N 2.692 118.402 115.700 0.017 0.000 2.380 30 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 30 S C 0.934 175.605 174.600 0.118 0.000 1.043 30 S CA 1.114 59.339 58.200 0.043 0.000 1.038 30 S CB -0.155 63.087 63.200 0.071 0.000 0.872 30 S HN 0.467 nan 8.310 nan 0.000 0.456 31 F N 3.357 123.322 119.950 0.025 0.000 2.659 31 F HA 0.335 4.861 4.527 -0.000 0.000 0.360 31 F C 0.434 176.238 175.800 0.008 0.000 1.218 31 F CA -0.519 57.492 58.000 0.019 0.000 1.317 31 F CB -0.569 38.445 39.000 0.024 0.000 1.697 31 F HN 0.044 nan 8.300 nan 0.000 0.637 32 S N 1.957 117.569 115.700 -0.147 0.000 2.615 32 S HA 0.520 4.990 4.470 -0.000 0.000 0.269 32 S C -1.518 173.013 174.600 -0.116 0.000 1.161 32 S CA -1.140 56.972 58.200 -0.147 0.000 0.817 32 S CB 1.818 64.983 63.200 -0.058 0.000 1.131 32 S HN 0.346 nan 8.310 nan 0.000 0.467 33 N N -0.165 118.486 118.700 -0.081 0.000 2.352 33 N HA 0.676 5.416 4.740 -0.000 0.000 0.291 33 N C -1.782 173.744 175.510 0.025 0.000 1.040 33 N CA -0.531 52.515 53.050 -0.006 0.000 0.864 33 N CB 1.304 39.773 38.487 -0.030 0.000 1.440 33 N HN 0.708 nan 8.380 nan 0.000 0.483 34 L N 3.898 125.166 121.223 0.074 0.000 2.381 34 L HA 0.630 4.970 4.340 -0.000 0.000 0.274 34 L C -0.896 176.042 176.870 0.114 0.000 0.988 34 L CA -0.728 54.152 54.840 0.067 0.000 0.824 34 L CB 1.792 43.868 42.059 0.028 0.000 1.263 34 L HN 0.433 nan 8.230 nan 0.000 0.410 35 I N 2.258 122.874 120.570 0.076 0.000 2.498 35 I HA 0.775 4.945 4.170 -0.000 0.000 0.290 35 I C 0.586 176.696 176.117 -0.011 0.000 1.032 35 I CA -0.302 61.038 61.300 0.066 0.000 1.073 35 I CB 1.942 39.958 38.000 0.028 0.000 1.251 35 I HN 0.818 nan 8.210 nan 0.000 0.426 36 G N 4.849 113.641 108.800 -0.014 0.000 2.587 36 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.212 36 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.212 36 G C -0.522 174.327 174.900 -0.085 0.000 1.327 36 G CA -0.567 44.493 45.100 -0.066 0.000 0.898 36 G HN 0.673 nan 8.290 nan 0.000 0.551 37 D N 0.736 121.066 120.400 -0.118 0.000 2.545 37 D HA 0.395 5.035 4.640 -0.000 0.000 0.227 37 D C 0.493 176.743 176.300 -0.084 0.000 1.150 37 D CA 0.153 54.106 54.000 -0.078 0.000 1.046 37 D CB -0.221 40.543 40.800 -0.060 0.000 1.098 37 D HN 0.520 nan 8.370 nan 0.000 0.502 38 V N 4.242 124.130 119.914 -0.044 0.000 2.328 38 V HA 0.370 4.490 4.120 -0.000 0.000 0.278 38 V C 0.535 176.650 176.094 0.034 0.000 1.021 38 V CA -0.794 61.522 62.300 0.026 0.000 0.838 38 V CB 1.258 33.106 31.823 0.043 0.000 0.999 38 V HN 0.181 nan 8.190 nan 0.000 0.447 39 R N 5.232 125.767 120.500 0.059 0.000 2.215 39 R HA 0.617 4.957 4.340 -0.000 0.000 0.337 39 R C -0.901 175.332 176.300 -0.112 0.000 1.010 39 R CA -0.246 55.864 56.100 0.017 0.000 0.871 39 R CB 1.175 31.549 30.300 0.123 0.000 1.134 39 R HN 0.625 nan 8.270 nan 0.000 0.477 40 I N 3.762 124.268 120.570 -0.106 0.000 2.330 40 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 40 I C 0.288 176.315 176.117 -0.149 0.000 1.001 40 I CA -0.697 60.514 61.300 -0.148 0.000 1.193 40 I CB 1.039 38.984 38.000 -0.093 0.000 1.345 40 I HN 0.299 nan 8.210 nan 0.000 0.461 41 K N 3.906 124.184 120.400 -0.204 0.000 2.520 41 K HA 0.329 4.649 4.320 -0.000 0.000 0.256 41 K C -0.401 176.115 176.600 -0.140 0.000 1.033 41 K CA -0.788 55.402 56.287 -0.162 0.000 1.007 41 K CB 0.515 32.901 32.500 -0.189 0.000 1.330 41 K HN 0.402 nan 8.250 nan 0.000 0.507 42 D N 0.676 120.985 120.400 -0.152 0.000 2.488 42 D HA -0.049 4.591 4.640 -0.000 0.000 0.238 42 D C -0.106 176.091 176.300 -0.172 0.000 1.138 42 D CA 0.789 54.600 54.000 -0.315 0.000 0.873 42 D CB 0.072 40.634 40.800 -0.397 0.000 1.183 42 D HN 0.376 nan 8.370 nan 0.000 0.458 43 Y N -1.742 118.563 120.300 0.009 0.000 3.929 43 Y HA -0.247 4.303 4.550 -0.000 0.000 0.225 43 Y C 0.092 176.012 175.900 0.034 0.000 1.200 43 Y CA -0.039 58.075 58.100 0.023 0.000 1.791 43 Y CB -2.136 36.331 38.460 0.011 0.000 1.561 43 Y HN 0.098 nan 8.280 nan 0.000 0.657 44 V N 0.922 120.902 119.914 0.111 0.000 2.546 44 V HA 0.195 4.315 4.120 -0.000 0.000 0.284 44 V C 0.573 176.783 176.094 0.193 0.000 1.050 44 V CA -0.552 61.805 62.300 0.096 0.000 0.981 44 V CB 1.501 33.321 31.823 -0.004 0.000 0.990 44 V HN 0.415 nan 8.190 nan 0.000 0.474 45 H N 5.581 124.700 119.070 0.081 0.000 2.595 45 H HA 0.532 5.088 4.556 -0.000 0.000 0.313 45 H C -1.047 174.335 175.328 0.089 0.000 1.023 45 H CA -0.799 55.331 56.048 0.137 0.000 1.218 45 H CB 1.036 30.890 29.762 0.154 0.000 1.403 45 H HN 0.530 nan 8.280 nan 0.000 0.477 46 I N 4.961 125.526 120.570 -0.008 0.000 2.355 46 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 46 I C 0.216 176.248 176.117 -0.141 0.000 0.999 46 I CA -0.511 60.721 61.300 -0.114 0.000 1.163 46 I CB 1.443 39.413 38.000 -0.050 0.000 1.316 46 I HN 0.548 nan 8.210 nan 0.000 0.454 47 A N 8.299 130.932 122.820 -0.311 0.000 2.252 47 A HA 0.779 5.098 4.320 -0.000 0.000 0.305 47 A C -2.549 174.891 177.584 -0.240 0.000 1.097 47 A CA -1.630 50.130 52.037 -0.462 0.000 0.849 47 A CB 0.069 18.808 19.000 -0.435 0.000 1.142 47 A HN 0.388 nan 8.150 nan 0.000 0.499 48 P HA 0.318 nan 4.420 nan 0.000 0.269 48 P C 0.806 178.161 177.300 0.091 0.000 1.209 48 P CA 1.721 64.853 63.100 0.052 0.000 0.776 48 P CB 0.663 32.423 31.700 0.100 0.000 0.876 49 G N 0.726 109.607 108.800 0.135 0.000 2.175 49 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 49 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 49 G C 0.234 175.101 174.900 -0.054 0.000 0.982 49 G CA 0.256 45.385 45.100 0.049 0.000 0.641 49 G HN 0.807 nan 8.290 nan 0.000 0.527 50 T N -1.311 113.202 114.554 -0.067 0.000 2.910 50 T HA 0.633 4.983 4.350 -0.000 0.000 0.293 50 T C 0.092 174.746 174.700 -0.076 0.000 1.015 50 T CA 0.373 62.432 62.100 -0.068 0.000 1.094 50 T CB 2.123 70.951 68.868 -0.067 0.000 0.968 50 T HN 1.142 nan 8.240 nan 0.000 0.521 51 S N 2.100 117.767 115.700 -0.054 0.000 2.756 51 S HA 0.553 5.023 4.470 -0.000 0.000 0.303 51 S C -0.836 173.771 174.600 0.011 0.000 1.135 51 S CA -0.934 57.244 58.200 -0.038 0.000 1.066 51 S CB -0.072 63.093 63.200 -0.059 0.000 1.008 51 S HN 0.684 nan 8.310 nan 0.000 0.482 52 I N 5.039 125.639 120.570 0.051 0.000 2.354 52 I HA 0.489 4.659 4.170 -0.000 0.000 0.286 52 I C 0.107 176.340 176.117 0.193 0.000 1.007 52 I CA -0.477 60.913 61.300 0.150 0.000 1.167 52 I CB 1.435 39.519 38.000 0.139 0.000 1.320 52 I HN 0.500 nan 8.210 nan 0.000 0.458 53 R N 5.669 126.354 120.500 0.307 0.000 2.407 53 R HA 0.599 4.939 4.340 -0.000 0.000 0.298 53 R C -0.711 175.702 176.300 0.189 0.000 1.166 53 R CA -0.394 55.838 56.100 0.220 0.000 1.006 53 R CB 1.305 31.724 30.300 0.197 0.000 1.145 53 R HN 0.711 nan 8.270 nan 0.000 0.538 54 A N 3.955 126.643 122.820 -0.220 0.000 3.157 54 A HA 0.148 4.468 4.320 -0.000 0.000 0.276 54 A C -0.010 177.444 177.584 -0.217 0.000 1.524 54 A CA -0.510 51.148 52.037 -0.631 0.000 1.236 54 A CB -0.137 18.194 19.000 -1.116 0.000 1.173 54 A HN 0.868 nan 8.150 nan 0.000 0.595 55 D N -0.850 119.538 120.400 -0.020 0.000 2.454 55 D HA 0.005 4.645 4.640 -0.000 0.000 0.214 55 D C 0.921 177.402 176.300 0.302 0.000 1.088 55 D CA 0.506 54.578 54.000 0.120 0.000 0.855 55 D CB 0.184 41.072 40.800 0.146 0.000 1.025 55 D HN 0.564 nan 8.370 nan 0.000 0.502 56 E N 0.661 120.936 120.200 0.126 0.000 2.513 56 E HA 0.268 4.618 4.350 -0.000 0.000 0.225 56 E C 0.821 177.329 176.600 -0.153 0.000 1.019 56 E CA -0.014 56.388 56.400 0.003 0.000 1.041 56 E CB 0.091 29.716 29.700 -0.124 0.000 2.093 56 E HN 0.094 nan 8.360 nan 0.000 0.551 57 G N 0.399 109.087 108.800 -0.186 0.000 2.398 57 G HA2 0.347 4.307 3.960 -0.000 0.000 0.246 57 G HA3 0.347 4.307 3.960 -0.000 0.000 0.246 57 G C -0.500 174.388 174.900 -0.019 0.000 1.289 57 G CA 0.573 45.641 45.100 -0.054 0.000 0.869 57 G HN 0.181 nan 8.290 nan 0.000 0.543 58 T N 2.819 117.380 114.554 0.011 0.000 2.977 58 T HA 0.580 4.930 4.350 -0.000 0.000 0.345 58 T C -2.844 171.867 174.700 0.019 0.000 1.562 58 T CA -0.825 61.238 62.100 -0.062 0.000 1.090 58 T CB 2.188 70.988 68.868 -0.113 0.000 1.383 58 T HN 0.432 nan 8.240 nan 0.000 0.484 59 P HA 0.615 nan 4.420 nan 0.000 0.279 59 P C -1.182 176.383 177.300 0.441 0.000 1.276 59 P CA -0.552 62.597 63.100 0.081 0.000 0.801 59 P CB 0.517 32.264 31.700 0.078 0.000 1.127 60 F N -0.895 119.207 119.950 0.253 0.000 2.492 60 F HA 0.427 4.954 4.527 -0.000 0.000 0.327 60 F C 0.609 176.528 175.800 0.197 0.000 1.079 60 F CA -0.894 57.235 58.000 0.215 0.000 0.967 60 F CB 0.560 39.597 39.000 0.062 0.000 1.169 60 F HN 0.410 nan 8.300 nan 0.000 0.472 61 H N 2.410 121.501 119.070 0.034 0.000 2.547 61 H HA 0.718 5.274 4.556 -0.000 0.000 0.342 61 H C -1.466 173.583 175.328 -0.466 0.000 1.048 61 H CA -0.492 55.346 56.048 -0.349 0.000 1.204 61 H CB 1.148 30.343 29.762 -0.945 0.000 1.493 61 H HN 0.523 nan 8.280 nan 0.000 0.511 62 I N 5.341 125.457 120.570 -0.758 0.000 2.411 62 I HA 0.350 4.520 4.170 -0.000 0.000 0.284 62 I C 0.840 176.509 176.117 -0.747 0.000 1.012 62 I CA -0.786 60.146 61.300 -0.614 0.000 1.119 62 I CB 1.670 39.483 38.000 -0.311 0.000 1.261 62 I HN 0.756 nan 8.210 nan 0.000 0.448 63 G N 3.662 112.057 108.800 -0.676 0.000 2.651 63 G HA2 0.300 4.260 3.960 -0.000 0.000 0.260 63 G HA3 0.300 4.260 3.960 -0.000 0.000 0.260 63 G C 0.195 174.974 174.900 -0.201 0.000 1.216 63 G CA -0.395 44.449 45.100 -0.428 0.000 0.913 63 G HN 0.678 nan 8.290 nan 0.000 0.535 64 S N -0.986 114.665 115.700 -0.082 0.000 2.562 64 S HA 0.273 4.743 4.470 -0.000 0.000 0.281 64 S C 0.820 175.454 174.600 0.056 0.000 1.333 64 S CA -0.040 58.170 58.200 0.016 0.000 1.052 64 S CB 0.863 64.115 63.200 0.086 0.000 0.884 64 S HN 0.816 nan 8.310 nan 0.000 0.506 65 R N -0.849 119.721 120.500 0.116 0.000 3.951 65 R HA -0.127 4.213 4.340 -0.000 0.000 0.352 65 R C -0.438 175.889 176.300 0.044 0.000 1.178 65 R CA 1.147 57.305 56.100 0.096 0.000 0.949 65 R CB -2.785 27.551 30.300 0.059 0.000 1.452 65 R HN 0.762 nan 8.270 nan 0.000 0.540 66 T N 1.421 115.982 114.554 0.012 0.000 2.882 66 T HA 0.346 4.696 4.350 -0.000 0.000 0.287 66 T C 0.222 174.924 174.700 0.003 0.000 0.992 66 T CA -0.549 61.538 62.100 -0.022 0.000 1.076 66 T CB 1.025 69.838 68.868 -0.090 0.000 0.961 66 T HN 0.391 nan 8.240 nan 0.000 0.490 67 N N 1.636 120.332 118.700 -0.008 0.000 2.314 67 N HA 0.539 5.279 4.740 -0.000 0.000 0.304 67 N C -1.273 174.188 175.510 -0.081 0.000 1.073 67 N CA -0.886 52.164 53.050 0.000 0.000 0.822 67 N CB 1.086 39.606 38.487 0.055 0.000 1.280 67 N HN 0.256 nan 8.380 nan 0.000 0.489 68 I N 1.326 121.827 120.570 -0.114 0.000 2.420 68 I HA 0.250 4.420 4.170 -0.000 0.000 0.282 68 I C 0.090 176.090 176.117 -0.195 0.000 1.019 68 I CA -0.383 60.831 61.300 -0.145 0.000 1.130 68 I CB 0.672 38.600 38.000 -0.120 0.000 1.262 68 I HN 0.685 nan 8.210 nan 0.000 0.454 69 Q N 3.157 122.834 119.800 -0.206 0.000 2.189 69 Q HA 0.270 4.610 4.340 -0.000 0.000 0.193 69 Q C -0.645 175.275 176.000 -0.135 0.000 1.034 69 Q CA -0.847 54.810 55.803 -0.243 0.000 1.062 69 Q CB 0.873 29.337 28.738 -0.458 0.000 1.118 69 Q HN 0.449 nan 8.270 nan 0.000 0.569 70 D N -0.089 120.301 120.400 -0.016 0.000 2.455 70 D HA 0.264 4.904 4.640 -0.000 0.000 0.241 70 D C 0.684 176.998 176.300 0.023 0.000 1.138 70 D CA 1.157 55.172 54.000 0.025 0.000 0.877 70 D CB 0.239 41.090 40.800 0.084 0.000 1.187 70 D HN 0.780 nan 8.370 nan 0.000 0.451 71 G N 0.998 109.798 108.800 -0.000 0.000 2.153 71 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.252 71 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.252 71 G C 0.385 175.271 174.900 -0.023 0.000 0.994 71 G CA 0.069 45.166 45.100 -0.005 0.000 0.698 71 G HN 0.509 nan 8.290 nan 0.000 0.521 72 V N -0.047 119.844 119.914 -0.039 0.000 2.740 72 V HA 0.411 4.531 4.120 -0.000 0.000 0.303 72 V C 0.905 176.971 176.094 -0.047 0.000 1.054 72 V CA -0.066 62.205 62.300 -0.049 0.000 1.106 72 V CB 1.724 33.504 31.823 -0.073 0.000 0.957 72 V HN 0.265 nan 8.190 nan 0.000 0.486 73 V N 6.078 125.966 119.914 -0.044 0.000 2.540 73 V HA 0.531 4.650 4.120 -0.000 0.000 0.302 73 V C -0.281 175.785 176.094 -0.045 0.000 1.035 73 V CA -0.414 61.864 62.300 -0.037 0.000 0.873 73 V CB 1.784 33.586 31.823 -0.035 0.000 0.992 73 V HN 0.639 nan 8.190 nan 0.000 0.428 74 I N 4.840 125.389 120.570 -0.035 0.000 2.447 74 I HA 0.577 4.747 4.170 -0.000 0.000 0.287 74 I C -0.424 175.701 176.117 0.014 0.000 1.023 74 I CA -0.379 60.850 61.300 -0.118 0.000 1.083 74 I CB 1.623 39.489 38.000 -0.224 0.000 1.245 74 I HN 0.688 nan 8.210 nan 0.000 0.434 75 H N 3.387 122.279 119.070 -0.297 0.000 2.942 75 H HA 0.763 5.319 4.556 -0.000 0.000 0.316 75 H C -1.225 173.791 175.328 -0.521 0.000 1.323 75 H CA -0.696 55.228 56.048 -0.207 0.000 1.144 75 H CB 2.926 32.530 29.762 -0.264 0.000 1.866 75 H HN 0.730 nan 8.280 nan 0.000 0.545 76 G N 0.974 109.352 108.800 -0.704 0.000 2.720 76 G HA2 0.382 4.342 3.960 -0.000 0.000 0.295 76 G HA3 0.382 4.342 3.960 -0.000 0.000 0.295 76 G C -1.422 173.392 174.900 -0.144 0.000 1.437 76 G CA -0.760 44.131 45.100 -0.349 0.000 0.886 76 G HN 0.468 nan 8.290 nan 0.000 0.509 77 L N 1.820 123.156 121.223 0.187 0.000 2.456 77 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 77 L C 2.077 178.911 176.870 -0.060 0.000 1.189 77 L CA -0.605 54.303 54.840 0.113 0.000 0.846 77 L CB 1.203 43.375 42.059 0.190 0.000 1.111 77 L HN 0.628 nan 8.230 nan 0.000 0.475 78 Q N 1.398 121.073 119.800 -0.208 0.000 2.077 78 Q HA -0.157 4.183 4.340 -0.000 0.000 0.206 78 Q C 0.292 176.168 176.000 -0.207 0.000 0.989 78 Q CA 1.576 57.150 55.803 -0.381 0.000 0.853 78 Q CB 0.292 28.593 28.738 -0.729 0.000 0.907 78 Q HN 0.550 nan 8.270 nan 0.000 0.418 79 Q N -0.619 119.102 119.800 -0.130 0.000 2.230 79 Q HA 0.492 4.832 4.340 -0.000 0.000 0.253 79 Q C -0.465 175.527 176.000 -0.014 0.000 0.919 79 Q CA 0.346 56.112 55.803 -0.061 0.000 0.908 79 Q CB 1.655 30.362 28.738 -0.052 0.000 1.245 79 Q HN 0.467 nan 8.270 nan 0.000 0.437 80 G N 2.531 111.331 108.800 0.001 0.000 3.363 80 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.685 80 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.685 80 G C -1.048 173.882 174.900 0.049 0.000 1.199 80 G CA -0.904 44.208 45.100 0.020 0.000 0.946 80 G HN 0.339 nan 8.290 nan 0.000 0.558 81 R N 0.281 120.811 120.500 0.050 0.000 2.837 81 R HA 0.842 5.182 4.340 -0.000 0.000 0.271 81 R C 0.317 176.672 176.300 0.092 0.000 0.993 81 R CA -0.473 55.678 56.100 0.085 0.000 0.931 81 R CB 1.935 32.272 30.300 0.062 0.000 1.206 81 R HN 1.453 nan 8.270 nan 0.000 0.474 82 V N -0.995 119.012 119.914 0.155 0.000 2.881 82 V HA 0.622 4.742 4.120 -0.000 0.000 0.316 82 V C 0.014 176.200 176.094 0.153 0.000 1.070 82 V CA -1.044 61.344 62.300 0.147 0.000 0.976 82 V CB 1.981 33.944 31.823 0.234 0.000 1.038 82 V HN 0.431 nan 8.190 nan 0.000 0.446 83 I N 3.081 123.681 120.570 0.050 0.000 2.315 83 I HA 0.528 4.697 4.170 -0.000 0.000 0.291 83 I C 1.113 177.172 176.117 -0.098 0.000 1.006 83 I CA 0.270 61.571 61.300 0.003 0.000 1.265 83 I CB 0.549 38.507 38.000 -0.071 0.000 1.387 83 I HN 0.992 nan 8.210 nan 0.000 0.475 84 G N 4.284 113.008 108.800 -0.127 0.000 2.616 84 G HA2 0.145 4.104 3.960 -0.000 0.000 0.268 84 G HA3 0.145 4.104 3.960 -0.000 0.000 0.268 84 G C 0.480 174.889 174.900 -0.819 0.000 1.213 84 G CA -0.318 44.204 45.100 -0.963 0.000 0.926 84 G HN 0.624 nan 8.290 nan 0.000 0.523 85 D N -0.219 119.459 120.400 -1.203 0.000 2.264 85 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 85 D C 1.818 178.011 176.300 -0.177 0.000 0.966 85 D CA 1.249 54.998 54.000 -0.419 0.000 0.864 85 D CB 0.039 40.756 40.800 -0.138 0.000 0.933 85 D HN 0.566 nan 8.370 nan 0.000 0.499 86 D N -0.714 119.606 120.400 -0.135 0.000 2.349 86 D HA 0.066 4.706 4.640 -0.000 0.000 0.224 86 D C 1.599 177.918 176.300 0.032 0.000 1.029 86 D CA 0.799 54.827 54.000 0.046 0.000 0.879 86 D CB -0.223 40.691 40.800 0.188 0.000 0.906 86 D HN 0.211 nan 8.370 nan 0.000 0.528 87 G N -0.521 108.263 108.800 -0.027 0.000 2.175 87 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 87 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 87 G C 0.119 175.025 174.900 0.010 0.000 0.982 87 G CA 0.102 45.193 45.100 -0.016 0.000 0.641 87 G HN 0.446 nan 8.290 nan 0.000 0.527 88 Q N 0.402 120.244 119.800 0.069 0.000 2.212 88 Q HA 0.504 4.844 4.340 -0.000 0.000 0.238 88 Q C -0.120 175.867 176.000 -0.021 0.000 0.955 88 Q CA -0.516 55.287 55.803 0.000 0.000 0.906 88 Q CB 1.309 30.006 28.738 -0.067 0.000 1.215 88 Q HN 0.563 nan 8.270 nan 0.000 0.478 89 E N 0.810 120.922 120.200 -0.147 0.000 2.313 89 E HA 0.292 4.642 4.350 -0.000 0.000 0.276 89 E C -1.201 175.233 176.600 -0.277 0.000 1.031 89 E CA 0.082 56.427 56.400 -0.092 0.000 0.857 89 E CB 0.651 30.313 29.700 -0.063 0.000 1.040 89 E HN 0.343 nan 8.360 nan 0.000 0.408 90 Y N 0.076 120.465 120.300 0.148 0.000 2.524 90 Y HA 0.088 4.638 4.550 -0.000 0.000 0.347 90 Y C 0.955 176.979 175.900 0.205 0.000 1.005 90 Y CA -0.589 57.643 58.100 0.220 0.000 1.025 90 Y CB 1.986 40.648 38.460 0.337 0.000 1.275 90 Y HN 0.500 nan 8.280 nan 0.000 0.460 91 S N 0.705 116.645 115.700 0.400 0.000 2.371 91 S HA 0.072 4.542 4.470 -0.000 0.000 0.224 91 S C 0.088 174.859 174.600 0.284 0.000 1.029 91 S CA 0.803 59.199 58.200 0.327 0.000 0.978 91 S CB 0.039 63.465 63.200 0.377 0.000 0.833 91 S HN 0.327 nan 8.310 nan 0.000 0.466 92 V N 2.041 122.152 119.914 0.328 0.000 2.525 92 V HA 0.400 4.520 4.120 -0.000 0.000 0.299 92 V C -1.158 175.040 176.094 0.173 0.000 1.034 92 V CA -0.790 61.550 62.300 0.066 0.000 0.863 92 V CB 1.608 33.139 31.823 -0.487 0.000 0.999 92 V HN 0.554 nan 8.190 nan 0.000 0.423 93 W N 7.576 128.832 121.300 -0.074 0.000 2.362 93 W HA 0.686 5.346 4.660 -0.000 0.000 0.316 93 W C -1.704 174.646 176.519 -0.281 0.000 1.024 93 W CA -0.851 56.352 57.345 -0.238 0.000 1.270 93 W CB 1.480 30.744 29.460 -0.328 0.000 1.273 93 W HN 0.439 nan 8.180 nan 0.000 0.424 94 I N 6.231 126.463 120.570 -0.564 0.000 2.378 94 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 94 I C 1.038 176.773 176.117 -0.636 0.000 0.992 94 I CA -0.497 60.530 61.300 -0.455 0.000 1.154 94 I CB 1.489 39.304 38.000 -0.308 0.000 1.315 94 I HN 0.442 nan 8.210 nan 0.000 0.448 95 G N 4.041 112.620 108.800 -0.368 0.000 2.508 95 G HA2 0.192 4.152 3.960 -0.000 0.000 0.278 95 G HA3 0.192 4.152 3.960 -0.000 0.000 0.278 95 G C -0.532 174.301 174.900 -0.112 0.000 1.389 95 G CA -0.426 44.576 45.100 -0.163 0.000 1.050 95 G HN 0.495 nan 8.290 nan 0.000 0.522 96 D N 0.350 120.751 120.400 0.003 0.000 2.341 96 D HA 0.159 4.799 4.640 -0.000 0.000 0.245 96 D C 0.407 176.718 176.300 0.018 0.000 1.106 96 D CA 0.172 54.179 54.000 0.011 0.000 0.905 96 D CB 0.506 41.344 40.800 0.064 0.000 1.202 96 D HN 0.363 nan 8.370 nan 0.000 0.426 97 N N -0.173 118.535 118.700 0.013 0.000 2.754 97 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 97 N C -1.038 174.485 175.510 0.023 0.000 1.093 97 N CA 0.316 53.380 53.050 0.024 0.000 0.699 97 N CB -1.276 37.235 38.487 0.040 0.000 1.016 97 N HN 0.105 nan 8.380 nan 0.000 0.552 98 V N 0.446 120.357 119.914 -0.005 0.000 2.547 98 V HA 0.437 4.557 4.120 -0.000 0.000 0.299 98 V C 0.507 176.581 176.094 -0.034 0.000 1.040 98 V CA -0.521 61.770 62.300 -0.014 0.000 0.913 98 V CB 2.207 33.998 31.823 -0.053 0.000 0.992 98 V HN 0.197 nan 8.190 nan 0.000 0.449 99 S N 5.331 121.006 115.700 -0.043 0.000 2.498 99 S HA 0.536 5.006 4.470 -0.000 0.000 0.324 99 S C -0.402 174.055 174.600 -0.238 0.000 1.071 99 S CA -0.427 57.707 58.200 -0.111 0.000 1.113 99 S CB 0.634 63.801 63.200 -0.054 0.000 0.976 99 S HN 0.441 nan 8.310 nan 0.000 0.462 100 I N 4.666 125.118 120.570 -0.197 0.000 2.282 100 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 100 I C 1.368 177.357 176.117 -0.213 0.000 1.090 100 I CA -0.261 60.917 61.300 -0.203 0.000 1.231 100 I CB -0.420 37.488 38.000 -0.152 0.000 1.434 100 I HN 0.603 nan 8.210 nan 0.000 0.487 101 T N 3.144 117.549 114.554 -0.249 0.000 2.771 101 T HA 0.238 4.588 4.350 -0.000 0.000 0.290 101 T C 0.625 175.249 174.700 -0.127 0.000 1.005 101 T CA -0.451 61.522 62.100 -0.211 0.000 0.944 101 T CB 0.378 69.231 68.868 -0.025 0.000 1.147 101 T HN 0.446 nan 8.240 nan 0.000 0.534 102 H N 0.987 120.069 119.070 0.019 0.000 3.167 102 H HA -0.010 4.546 4.556 -0.000 0.000 0.306 102 H C 1.078 176.388 175.328 -0.030 0.000 0.965 102 H CA 0.994 56.996 56.048 -0.078 0.000 1.408 102 H CB -0.329 29.283 29.762 -0.249 0.000 1.406 102 H HN 0.752 nan 8.280 nan 0.000 0.576 103 M N -1.027 118.608 119.600 0.059 0.000 2.908 103 M HA -0.249 4.231 4.480 -0.000 0.000 0.191 103 M C 0.549 176.854 176.300 0.008 0.000 0.619 103 M CA 0.919 56.233 55.300 0.022 0.000 0.709 103 M CB -1.295 31.317 32.600 0.019 0.000 2.554 103 M HN 0.684 nan 8.290 nan 0.000 0.356 104 A N 1.110 123.932 122.820 0.003 0.000 2.466 104 A HA 0.516 4.836 4.320 -0.000 0.000 0.238 104 A C -0.245 177.323 177.584 -0.026 0.000 1.074 104 A CA 0.037 52.065 52.037 -0.014 0.000 0.774 104 A CB 0.353 19.325 19.000 -0.047 0.000 1.015 104 A HN 0.478 nan 8.150 nan 0.000 0.498 105 L N 3.135 124.348 121.223 -0.017 0.000 2.349 105 L HA 0.577 4.916 4.340 -0.000 0.000 0.278 105 L C -1.177 175.697 176.870 0.007 0.000 0.996 105 L CA -0.300 54.535 54.840 -0.009 0.000 0.825 105 L CB 1.364 43.423 42.059 -0.001 0.000 1.243 105 L HN 0.507 nan 8.230 nan 0.000 0.412 106 I N 5.317 125.875 120.570 -0.021 0.000 2.382 106 I HA 0.374 4.544 4.170 -0.000 0.000 0.286 106 I C -0.679 175.425 176.117 -0.022 0.000 1.002 106 I CA -0.390 60.896 61.300 -0.024 0.000 1.135 106 I CB 1.014 38.954 38.000 -0.100 0.000 1.288 106 I HN 0.621 nan 8.210 nan 0.000 0.448 107 H N 4.877 123.959 119.070 0.020 0.000 2.727 107 H HA 0.482 5.038 4.556 -0.000 0.000 0.330 107 H C 0.046 175.496 175.328 0.202 0.000 0.986 107 H CA -0.329 55.761 56.048 0.070 0.000 1.251 107 H CB 2.115 31.873 29.762 -0.006 0.000 1.493 107 H HN 0.767 nan 8.280 nan 0.000 0.515 108 G N 4.805 113.688 108.800 0.139 0.000 2.554 108 G HA2 0.131 4.091 3.960 -0.000 0.000 0.238 108 G HA3 0.131 4.091 3.960 -0.000 0.000 0.238 108 G C -2.521 172.615 174.900 0.392 0.000 1.259 108 G CA -0.930 44.299 45.100 0.215 0.000 0.843 108 G HN 0.427 nan 8.290 nan 0.000 0.582 109 P HA 0.400 nan 4.420 nan 0.000 0.276 109 P C -0.599 176.777 177.300 0.128 0.000 1.243 109 P CA -0.014 63.169 63.100 0.139 0.000 0.768 109 P CB 1.391 33.138 31.700 0.079 0.000 0.856 110 A N 3.839 126.748 122.820 0.149 0.000 2.459 110 A HA 0.545 4.865 4.320 -0.000 0.000 0.296 110 A C -2.068 175.646 177.584 0.216 0.000 1.039 110 A CA -0.556 51.570 52.037 0.149 0.000 0.698 110 A CB 1.186 20.252 19.000 0.110 0.000 1.261 110 A HN 0.464 nan 8.150 nan 0.000 0.405 111 Y N 2.499 122.861 120.300 0.102 0.000 2.331 111 Y HA 0.733 5.283 4.550 -0.000 0.000 0.334 111 Y C -0.989 174.992 175.900 0.135 0.000 0.960 111 Y CA -0.878 57.313 58.100 0.152 0.000 1.130 111 Y CB 1.260 39.766 38.460 0.077 0.000 1.164 111 Y HN 0.570 nan 8.280 nan 0.000 0.458 112 I N 6.105 126.657 120.570 -0.031 0.000 2.418 112 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 112 I C 0.583 176.649 176.117 -0.085 0.000 1.008 112 I CA -0.771 60.536 61.300 0.012 0.000 1.104 112 I CB 1.738 39.724 38.000 -0.023 0.000 1.264 112 I HN 0.816 nan 8.210 nan 0.000 0.438 113 G N 3.660 112.528 108.800 0.113 0.000 2.562 113 G HA2 0.201 4.161 3.960 -0.000 0.000 0.275 113 G HA3 0.201 4.161 3.960 -0.000 0.000 0.275 113 G C -0.459 174.515 174.900 0.123 0.000 1.196 113 G CA -0.475 44.738 45.100 0.187 0.000 0.908 113 G HN 0.524 nan 8.290 nan 0.000 0.524 114 D N -0.421 120.069 120.400 0.150 0.000 2.525 114 D HA 0.326 4.966 4.640 -0.000 0.000 0.235 114 D C 1.451 177.810 176.300 0.097 0.000 1.137 114 D CA 1.754 55.822 54.000 0.113 0.000 0.868 114 D CB 0.799 41.675 40.800 0.127 0.000 1.180 114 D HN 0.901 nan 8.370 nan 0.000 0.465 115 G N 1.321 110.168 108.800 0.078 0.000 2.162 115 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 115 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 115 G C 0.561 175.525 174.900 0.107 0.000 0.976 115 G CA 0.262 45.414 45.100 0.086 0.000 0.655 115 G HN 0.657 nan 8.290 nan 0.000 0.533 116 C N -0.314 119.046 119.300 0.100 0.000 2.657 116 C HA 0.616 5.076 4.460 -0.000 0.000 0.404 116 C C 0.494 175.579 174.990 0.159 0.000 1.291 116 C CA -0.119 58.974 59.018 0.124 0.000 2.218 116 C CB 0.167 27.960 27.740 0.088 0.000 2.687 116 C HN 0.480 nan 8.230 nan 0.000 0.634 117 F N 3.848 123.823 119.950 0.042 0.000 2.477 117 F HA 0.638 5.165 4.527 -0.000 0.000 0.335 117 F C -0.637 175.186 175.800 0.039 0.000 1.130 117 F CA -0.720 57.303 58.000 0.038 0.000 0.948 117 F CB 0.445 39.492 39.000 0.077 0.000 1.154 117 F HN 0.304 nan 8.300 nan 0.000 0.439 118 I N 6.248 126.519 120.570 -0.499 0.000 2.354 118 I HA 0.330 4.500 4.170 -0.000 0.000 0.286 118 I C 0.771 176.562 176.117 -0.543 0.000 1.007 118 I CA -0.359 60.742 61.300 -0.331 0.000 1.167 118 I CB 0.596 38.490 38.000 -0.175 0.000 1.320 118 I HN 0.721 nan 8.210 nan 0.000 0.458 119 G N 5.678 114.303 108.800 -0.293 0.000 2.588 119 G HA2 0.377 4.337 3.960 -0.000 0.000 0.278 119 G HA3 0.377 4.337 3.960 -0.000 0.000 0.278 119 G C -0.183 174.775 174.900 0.096 0.000 1.307 119 G CA -0.665 44.353 45.100 -0.136 0.000 1.016 119 G HN 0.449 nan 8.290 nan 0.000 0.503 120 F N -0.148 119.884 119.950 0.138 0.000 2.602 120 F HA 0.149 4.676 4.527 -0.000 0.000 0.385 120 F C 1.639 177.514 175.800 0.125 0.000 1.063 120 F CA 0.015 58.109 58.000 0.157 0.000 1.233 120 F CB 0.349 39.495 39.000 0.244 0.000 1.067 120 F HN 0.542 nan 8.300 nan 0.000 0.564 121 R N 1.175 121.804 120.500 0.215 0.000 3.776 121 R HA -0.180 4.160 4.340 -0.000 0.000 0.312 121 R C -0.758 175.548 176.300 0.011 0.000 1.181 121 R CA 0.326 56.447 56.100 0.034 0.000 0.836 121 R CB -1.401 28.810 30.300 -0.148 0.000 1.324 121 R HN 0.594 nan 8.270 nan 0.000 0.501 122 S N -0.515 115.215 115.700 0.050 0.000 2.617 122 S HA 0.490 4.960 4.470 -0.000 0.000 0.283 122 S C 0.004 174.614 174.600 0.017 0.000 1.189 122 S CA -0.383 57.837 58.200 0.034 0.000 1.036 122 S CB 2.116 65.338 63.200 0.037 0.000 1.014 122 S HN 0.186 nan 8.310 nan 0.000 0.522 123 T N 2.042 116.612 114.554 0.027 0.000 2.824 123 T HA 0.529 4.878 4.350 -0.000 0.000 0.282 123 T C -0.901 173.841 174.700 0.071 0.000 0.993 123 T CA -0.471 61.655 62.100 0.043 0.000 0.967 123 T CB 1.181 70.075 68.868 0.042 0.000 0.960 123 T HN 0.321 nan 8.240 nan 0.000 0.441 124 V N 4.675 124.643 119.914 0.090 0.000 2.407 124 V HA 0.670 4.790 4.120 -0.000 0.000 0.291 124 V C -1.087 175.140 176.094 0.222 0.000 1.018 124 V CA -0.836 61.535 62.300 0.117 0.000 0.842 124 V CB 1.082 32.951 31.823 0.076 0.000 0.996 124 V HN 0.824 nan 8.190 nan 0.000 0.426 125 F N 5.005 124.977 119.950 0.036 0.000 2.573 125 F HA 0.571 5.098 4.527 -0.000 0.000 0.316 125 F C 0.145 175.964 175.800 0.032 0.000 1.148 125 F CA -1.275 56.751 58.000 0.044 0.000 0.940 125 F CB 1.492 40.487 39.000 -0.009 0.000 1.214 125 F HN 0.620 nan 8.300 nan 0.000 0.448 126 N N 3.376 121.870 118.700 -0.344 0.000 2.688 126 N HA -0.064 4.676 4.740 -0.000 0.000 0.258 126 N C -1.684 173.701 175.510 -0.208 0.000 1.016 126 N CA 1.198 53.986 53.050 -0.437 0.000 0.747 126 N CB -0.871 37.081 38.487 -0.892 0.000 0.895 126 N HN 1.114 nan 8.380 nan 0.000 0.543 127 A N 0.694 123.478 122.820 -0.060 0.000 2.604 127 A HA 0.716 5.036 4.320 -0.000 0.000 0.295 127 A C -0.653 176.965 177.584 0.057 0.000 1.067 127 A CA -0.755 51.276 52.037 -0.010 0.000 0.683 127 A CB 1.406 20.408 19.000 0.004 0.000 1.281 127 A HN 0.374 nan 8.150 nan 0.000 0.407 128 R N 1.267 121.799 120.500 0.053 0.000 2.338 128 R HA 0.637 4.977 4.340 -0.000 0.000 0.317 128 R C -1.672 174.694 176.300 0.109 0.000 0.968 128 R CA -0.303 55.859 56.100 0.103 0.000 0.849 128 R CB 1.273 31.580 30.300 0.012 0.000 1.128 128 R HN 0.501 nan 8.270 nan 0.000 0.448 129 V N 4.352 124.372 119.914 0.176 0.000 2.357 129 V HA 0.410 4.530 4.120 -0.000 0.000 0.284 129 V C 0.856 177.068 176.094 0.197 0.000 1.018 129 V CA -0.723 61.664 62.300 0.145 0.000 0.841 129 V CB 1.369 33.261 31.823 0.115 0.000 0.991 129 V HN 0.973 nan 8.190 nan 0.000 0.437 130 G N 3.250 112.134 108.800 0.140 0.000 2.606 130 G HA2 0.492 4.452 3.960 -0.000 0.000 0.252 130 G HA3 0.492 4.452 3.960 -0.000 0.000 0.252 130 G C 0.396 175.390 174.900 0.156 0.000 1.206 130 G CA 0.053 45.239 45.100 0.142 0.000 0.861 130 G HN 1.154 nan 8.290 nan 0.000 0.561 131 A N -0.546 122.372 122.820 0.163 0.000 2.565 131 A HA 0.496 4.816 4.320 -0.000 0.000 0.237 131 A C 1.678 179.331 177.584 0.114 0.000 1.053 131 A CA 1.245 53.369 52.037 0.145 0.000 0.755 131 A CB -0.449 18.633 19.000 0.136 0.000 0.980 131 A HN 2.645 nan 8.150 nan 0.000 0.506 132 G N 0.765 109.633 108.800 0.113 0.000 2.153 132 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.252 132 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.252 132 G C 0.371 175.341 174.900 0.117 0.000 0.994 132 G CA 0.201 45.365 45.100 0.107 0.000 0.698 132 G HN 1.093 nan 8.290 nan 0.000 0.521 133 C N -0.262 119.112 119.300 0.123 0.000 2.604 133 C HA 0.580 5.040 4.460 -0.000 0.000 0.396 133 C C 1.007 176.098 174.990 0.168 0.000 1.282 133 C CA -0.399 58.697 59.018 0.129 0.000 2.292 133 C CB 1.287 29.090 27.740 0.106 0.000 2.633 133 C HN 0.424 nan 8.230 nan 0.000 0.620 134 V N 3.983 124.004 119.914 0.179 0.000 2.325 134 V HA 0.288 4.408 4.120 -0.000 0.000 0.280 134 V C -0.231 175.919 176.094 0.093 0.000 1.016 134 V CA -0.249 62.192 62.300 0.236 0.000 0.818 134 V CB 1.134 33.118 31.823 0.270 0.000 1.019 134 V HN 0.701 nan 8.190 nan 0.000 0.434 135 V N 6.110 126.121 119.914 0.163 0.000 2.370 135 V HA 0.440 4.560 4.120 -0.000 0.000 0.279 135 V C 0.489 176.648 176.094 0.108 0.000 1.029 135 V CA -0.415 61.901 62.300 0.027 0.000 0.870 135 V CB 1.394 33.234 31.823 0.030 0.000 0.984 135 V HN 0.680 nan 8.190 nan 0.000 0.451 136 M N 4.026 123.592 119.600 -0.056 0.000 2.219 136 M HA 0.549 5.029 4.480 -0.000 0.000 0.203 136 M C 0.004 176.321 176.300 0.028 0.000 1.009 136 M CA -0.255 55.049 55.300 0.007 0.000 1.681 136 M CB 0.063 32.591 32.600 -0.120 0.000 1.077 136 M HN 0.355 nan 8.290 nan 0.000 0.827 137 M N 0.386 119.993 119.600 0.012 0.000 2.367 137 M HA 0.278 4.758 4.480 -0.000 0.000 0.339 137 M C 0.049 176.483 176.300 0.223 0.000 1.177 137 M CA -0.107 55.260 55.300 0.112 0.000 1.068 137 M CB -0.276 32.362 32.600 0.063 0.000 1.602 137 M HN 0.586 nan 8.290 nan 0.000 0.457 138 H N -1.174 117.937 119.070 0.069 0.000 2.770 138 H HA -0.085 4.470 4.556 -0.000 0.000 0.309 138 H C -0.929 174.418 175.328 0.031 0.000 1.206 138 H CA -0.262 55.819 56.048 0.056 0.000 1.147 138 H CB -1.342 28.453 29.762 0.056 0.000 1.422 138 H HN 0.401 nan 8.280 nan 0.000 0.420 139 V N 1.597 121.580 119.914 0.115 0.000 2.532 139 V HA 0.315 4.435 4.120 -0.000 0.000 0.295 139 V C 0.268 176.390 176.094 0.048 0.000 1.041 139 V CA -0.726 61.611 62.300 0.062 0.000 0.926 139 V CB 1.976 33.817 31.823 0.030 0.000 0.992 139 V HN 0.180 nan 8.190 nan 0.000 0.457 140 L N 6.516 127.766 121.223 0.043 0.000 2.313 140 L HA 0.667 5.007 4.340 -0.000 0.000 0.283 140 L C -0.718 176.180 176.870 0.046 0.000 1.013 140 L CA 0.196 55.064 54.840 0.046 0.000 0.816 140 L CB 1.121 43.208 42.059 0.046 0.000 1.236 140 L HN 0.541 nan 8.230 nan 0.000 0.419 141 I N 5.111 125.715 120.570 0.056 0.000 2.418 141 I HA 0.507 4.677 4.170 -0.000 0.000 0.287 141 I C -0.658 175.497 176.117 0.064 0.000 1.008 141 I CA -0.308 61.021 61.300 0.049 0.000 1.104 141 I CB 1.716 39.741 38.000 0.042 0.000 1.264 141 I HN 0.634 nan 8.210 nan 0.000 0.438 142 Q N 5.058 124.878 119.800 0.033 0.000 2.309 142 Q HA 0.249 4.589 4.340 -0.000 0.000 0.273 142 Q C -1.271 174.690 176.000 -0.065 0.000 1.040 142 Q CA -0.530 55.270 55.803 -0.005 0.000 0.834 142 Q CB 1.733 30.510 28.738 0.065 0.000 1.345 142 Q HN 0.645 nan 8.270 nan 0.000 0.414 143 D N 0.184 120.494 120.400 -0.149 0.000 2.945 143 D HA -0.164 4.476 4.640 -0.000 0.000 0.225 143 D C -0.520 175.734 176.300 -0.076 0.000 1.158 143 D CA 1.430 55.348 54.000 -0.137 0.000 0.805 143 D CB -1.755 38.974 40.800 -0.118 0.000 1.098 143 D HN 0.396 nan 8.370 nan 0.000 0.426 144 V N -3.659 116.222 119.914 -0.055 0.000 3.181 144 V HA 0.709 4.829 4.120 -0.000 0.000 0.308 144 V C -0.449 175.633 176.094 -0.020 0.000 1.214 144 V CA -1.065 61.217 62.300 -0.030 0.000 1.053 144 V CB 2.846 34.660 31.823 -0.015 0.000 1.069 144 V HN 0.028 nan 8.190 nan 0.000 0.441 145 E N 1.874 122.066 120.200 -0.014 0.000 2.129 145 E HA 0.496 4.846 4.350 -0.000 0.000 0.268 145 E C -1.198 175.405 176.600 0.006 0.000 0.900 145 E CA -0.859 55.537 56.400 -0.007 0.000 0.755 145 E CB 1.433 31.119 29.700 -0.022 0.000 1.117 145 E HN 0.686 nan 8.360 nan 0.000 0.410 146 I N 6.176 126.760 120.570 0.022 0.000 2.371 146 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 146 I C -2.055 174.082 176.117 0.033 0.000 1.028 146 I CA -2.819 58.499 61.300 0.030 0.000 1.345 146 I CB 0.211 38.237 38.000 0.043 0.000 1.407 146 I HN 0.436 nan 8.210 nan 0.000 0.501 147 P HA 0.160 nan 4.420 nan 0.000 0.271 147 P C -2.457 174.870 177.300 0.045 0.000 1.233 147 P CA -0.948 62.168 63.100 0.027 0.000 0.789 147 P CB -0.435 31.278 31.700 0.021 0.000 0.951 148 P HA 0.014 nan 4.420 nan 0.000 0.267 148 P C 0.671 178.008 177.300 0.061 0.000 1.200 148 P CA 0.863 64.000 63.100 0.061 0.000 0.772 148 P CB 0.021 31.754 31.700 0.054 0.000 0.855 149 G N 0.749 109.594 108.800 0.074 0.000 2.221 149 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.265 149 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.265 149 G C -0.013 174.937 174.900 0.083 0.000 1.041 149 G CA -0.058 45.086 45.100 0.074 0.000 0.807 149 G HN 0.535 nan 8.290 nan 0.000 0.502 150 K N -0.845 119.611 120.400 0.093 0.000 2.156 150 K HA 0.575 4.895 4.320 -0.000 0.000 0.250 150 K C -0.716 175.977 176.600 0.154 0.000 0.955 150 K CA -1.009 55.344 56.287 0.110 0.000 0.855 150 K CB 1.901 34.449 32.500 0.080 0.000 1.101 150 K HN 0.248 nan 8.250 nan 0.000 0.434 151 Y N 0.523 120.843 120.300 0.033 0.000 2.352 151 Y HA 0.364 4.914 4.550 -0.000 0.000 0.339 151 Y C -0.930 174.989 175.900 0.032 0.000 0.992 151 Y CA -0.778 57.342 58.100 0.033 0.000 1.100 151 Y CB 1.303 39.769 38.460 0.010 0.000 1.192 151 Y HN 0.179 nan 8.280 nan 0.000 0.458 152 V N 8.775 128.412 119.914 -0.463 0.000 2.378 152 V HA 0.404 4.524 4.120 -0.000 0.000 0.288 152 V C -2.291 173.475 176.094 -0.547 0.000 1.016 152 V CA -2.078 60.030 62.300 -0.319 0.000 0.840 152 V CB 1.276 33.010 31.823 -0.149 0.000 0.994 152 V HN 0.716 nan 8.190 nan 0.000 0.431 153 P HA 0.231 nan 4.420 nan 0.000 0.274 153 P C -0.020 177.223 177.300 -0.096 0.000 1.237 153 P CA -0.192 62.822 63.100 -0.144 0.000 0.793 153 P CB 0.481 32.229 31.700 0.079 0.000 0.977 154 S N 0.586 116.252 115.700 -0.057 0.000 2.558 154 S HA 0.306 4.776 4.470 -0.000 0.000 0.288 154 S C 1.544 176.144 174.600 0.000 0.000 1.318 154 S CA 1.237 59.420 58.200 -0.029 0.000 1.056 154 S CB -0.766 62.409 63.200 -0.041 0.000 0.853 154 S HN 0.927 nan 8.310 nan 0.000 0.505 155 G N 2.300 111.122 108.800 0.037 0.000 2.179 155 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 155 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 155 G C 0.125 175.052 174.900 0.045 0.000 0.977 155 G CA 0.008 45.143 45.100 0.057 0.000 0.641 155 G HN 0.579 nan 8.290 nan 0.000 0.533 156 M N 0.728 120.345 119.600 0.028 0.000 2.228 156 M HA 0.384 4.864 4.480 -0.000 0.000 0.351 156 M C 0.198 176.516 176.300 0.029 0.000 1.233 156 M CA 0.284 55.597 55.300 0.022 0.000 1.129 156 M CB 1.358 33.962 32.600 0.007 0.000 1.604 156 M HN -0.067 nan 8.290 nan 0.000 0.457 157 V N 6.371 126.301 119.914 0.028 0.000 2.275 157 V HA 0.348 4.468 4.120 -0.000 0.000 0.272 157 V C -0.150 175.958 176.094 0.024 0.000 1.028 157 V CA -0.365 61.953 62.300 0.029 0.000 0.810 157 V CB 0.499 32.340 31.823 0.030 0.000 1.043 157 V HN 0.650 nan 8.190 nan 0.000 0.453 158 I N 4.841 125.425 120.570 0.023 0.000 2.297 158 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 158 I C 1.124 177.252 176.117 0.017 0.000 1.033 158 I CA 0.061 61.372 61.300 0.018 0.000 1.253 158 I CB 1.526 39.535 38.000 0.016 0.000 1.396 158 I HN 0.689 nan 8.210 nan 0.000 0.476 159 T N -0.625 113.936 114.554 0.012 0.000 3.016 159 T HA 0.142 4.492 4.350 -0.000 0.000 0.271 159 T C 0.482 175.180 174.700 -0.004 0.000 0.968 159 T CA -0.089 62.015 62.100 0.007 0.000 0.891 159 T CB 0.201 69.077 68.868 0.013 0.000 1.149 159 T HN 0.559 nan 8.240 nan 0.000 0.524 160 T N -0.957 113.596 114.554 -0.002 0.000 2.907 160 T HA 0.540 4.890 4.350 -0.000 0.000 0.292 160 T C 0.637 175.334 174.700 -0.005 0.000 1.043 160 T CA -0.632 61.465 62.100 -0.006 0.000 1.003 160 T CB 2.515 71.382 68.868 -0.002 0.000 1.084 160 T HN -0.127 nan 8.240 nan 0.000 0.483 161 Q N 0.632 120.427 119.800 -0.009 0.000 2.167 161 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 161 Q C 2.109 178.107 176.000 -0.003 0.000 0.970 161 Q CA 1.767 57.566 55.803 -0.008 0.000 0.855 161 Q CB -0.561 28.170 28.738 -0.012 0.000 0.911 161 Q HN 0.813 nan 8.270 nan 0.000 0.438 162 Q N -0.021 119.777 119.800 -0.002 0.000 2.096 162 Q HA -0.246 4.094 4.340 -0.000 0.000 0.208 162 Q C 2.120 178.123 176.000 0.005 0.000 0.993 162 Q CA 2.320 58.124 55.803 0.001 0.000 0.862 162 Q CB -0.204 28.534 28.738 0.001 0.000 0.915 162 Q HN 0.530 nan 8.270 nan 0.000 0.416 163 Q N -0.539 119.264 119.800 0.006 0.000 2.084 163 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 163 Q C 2.115 178.122 176.000 0.012 0.000 0.978 163 Q CA 1.269 57.078 55.803 0.010 0.000 0.844 163 Q CB -0.255 28.490 28.738 0.011 0.000 0.898 163 Q HN 0.460 nan 8.270 nan 0.000 0.426 164 A N 1.160 123.986 122.820 0.010 0.000 2.015 164 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 164 A C 1.294 178.887 177.584 0.014 0.000 1.163 164 A CA 1.457 53.501 52.037 0.012 0.000 0.646 164 A CB -0.159 18.846 19.000 0.007 0.000 0.806 164 A HN 0.188 nan 8.150 nan 0.000 0.448 165 D N -0.723 119.683 120.400 0.010 0.000 2.363 165 D HA 0.016 4.656 4.640 -0.000 0.000 0.220 165 D C 0.739 177.047 176.300 0.014 0.000 0.994 165 D CA 0.469 54.474 54.000 0.010 0.000 0.890 165 D CB 0.109 40.912 40.800 0.005 0.000 0.906 165 D HN 0.148 nan 8.370 nan 0.000 0.530 166 R N 0.412 120.922 120.500 0.017 0.000 2.816 166 R HA 0.311 4.651 4.340 -0.000 0.000 0.382 166 R C -0.311 176.007 176.300 0.029 0.000 1.140 166 R CA -0.261 55.851 56.100 0.020 0.000 1.050 166 R CB 0.391 30.701 30.300 0.016 0.000 1.396 166 R HN 0.125 nan 8.270 nan 0.000 0.583 167 L N 2.269 123.514 121.223 0.036 0.000 2.343 167 L HA 0.502 4.842 4.340 -0.000 0.000 0.275 167 L C -1.760 175.148 176.870 0.063 0.000 1.056 167 L CA -1.931 52.942 54.840 0.055 0.000 0.804 167 L CB 1.257 43.349 42.059 0.055 0.000 1.203 167 L HN -0.092 nan 8.230 nan 0.000 0.440 168 P HA 0.132 nan 4.420 nan 0.000 0.277 168 P C -1.182 176.168 177.300 0.083 0.000 1.240 168 P CA -0.605 62.538 63.100 0.072 0.000 0.798 168 P CB 0.569 32.312 31.700 0.071 0.000 0.979 169 N N 0.224 118.951 118.700 0.045 0.000 2.492 169 N HA 0.107 4.847 4.740 -0.000 0.000 0.260 169 N C 0.134 175.664 175.510 0.033 0.000 1.215 169 N CA -0.253 52.822 53.050 0.042 0.000 0.923 169 N CB 0.222 38.719 38.487 0.016 0.000 1.092 169 N HN 0.262 nan 8.380 nan 0.000 0.448 170 V N -0.560 119.390 119.914 0.061 0.000 2.901 170 V HA 0.112 4.232 4.120 -0.000 0.000 0.307 170 V C 0.629 176.698 176.094 -0.041 0.000 1.084 170 V CA -0.168 62.154 62.300 0.037 0.000 1.184 170 V CB 0.452 32.326 31.823 0.086 0.000 0.941 170 V HN 0.429 nan 8.190 nan 0.000 0.493 171 E N 2.268 122.408 120.200 -0.100 0.000 2.250 171 E HA 0.203 4.553 4.350 -0.000 0.000 0.269 171 E C 0.860 177.388 176.600 -0.120 0.000 1.018 171 E CA -0.242 56.088 56.400 -0.115 0.000 0.873 171 E CB 1.601 31.207 29.700 -0.157 0.000 1.134 171 E HN 0.932 nan 8.360 nan 0.000 0.403 172 E N 1.244 121.359 120.200 -0.142 0.000 2.114 172 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 172 E C 1.600 177.996 176.600 -0.340 0.000 1.008 172 E CA 2.051 58.298 56.400 -0.255 0.000 0.810 172 E CB 0.114 29.680 29.700 -0.223 0.000 0.739 172 E HN 0.492 nan 8.360 nan 0.000 0.456 173 S N 0.459 116.059 115.700 -0.168 0.000 2.399 173 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 173 S C 1.505 176.100 174.600 -0.008 0.000 1.022 173 S CA 1.400 59.563 58.200 -0.061 0.000 0.983 173 S CB -0.234 62.939 63.200 -0.044 0.000 0.803 173 S HN 0.274 nan 8.310 nan 0.000 0.480 174 D N 1.930 122.306 120.400 -0.040 0.000 2.117 174 D HA 0.014 4.654 4.640 -0.000 0.000 0.198 174 D C 2.012 178.378 176.300 0.109 0.000 0.982 174 D CA 1.205 55.237 54.000 0.053 0.000 0.828 174 D CB -0.355 40.480 40.800 0.059 0.000 0.967 174 D HN 0.474 nan 8.370 nan 0.000 0.464 175 I N 0.954 121.527 120.570 0.006 0.000 2.179 175 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 175 I C 2.392 178.567 176.117 0.096 0.000 1.088 175 I CA 1.069 62.375 61.300 0.011 0.000 1.357 175 I CB -0.374 37.570 38.000 -0.093 0.000 1.051 175 I HN 0.042 nan 8.210 nan 0.000 0.409 176 H N 0.156 119.271 119.070 0.075 0.000 2.353 176 H HA -0.203 4.353 4.556 -0.000 0.000 0.300 176 H C 1.976 177.367 175.328 0.104 0.000 1.090 176 H CA 1.530 57.621 56.048 0.072 0.000 1.327 176 H CB -0.776 29.015 29.762 0.049 0.000 1.383 176 H HN 0.348 nan 8.280 nan 0.000 0.508 177 F N 1.410 121.416 119.950 0.093 0.000 2.126 177 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 177 F C 2.479 178.286 175.800 0.012 0.000 1.096 177 F CA 1.410 59.417 58.000 0.012 0.000 1.255 177 F CB -0.506 38.433 39.000 -0.102 0.000 0.997 177 F HN 0.116 nan 8.300 nan 0.000 0.479 178 A N -0.095 122.629 122.820 -0.160 0.000 1.877 178 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 178 A C 2.128 179.675 177.584 -0.061 0.000 1.186 178 A CA 1.781 53.710 52.037 -0.181 0.000 0.620 178 A CB -1.078 17.956 19.000 0.056 0.000 0.822 178 A HN 0.513 nan 8.150 nan 0.000 0.443 179 Q N -0.660 119.160 119.800 0.033 0.000 2.224 179 Q HA -0.178 4.162 4.340 -0.000 0.000 0.203 179 Q C 1.835 177.859 176.000 0.041 0.000 0.970 179 Q CA 1.949 57.784 55.803 0.052 0.000 0.865 179 Q CB -0.668 28.125 28.738 0.092 0.000 0.922 179 Q HN 0.847 nan 8.270 nan 0.000 0.445 180 H N -1.013 118.023 119.070 -0.057 0.000 2.353 180 H HA -0.069 4.486 4.556 -0.000 0.000 0.300 180 H C 1.618 176.903 175.328 -0.071 0.000 1.090 180 H CA 1.700 57.714 56.048 -0.058 0.000 1.327 180 H CB 0.442 30.180 29.762 -0.040 0.000 1.383 180 H HN 0.198 nan 8.280 nan 0.000 0.508 181 V N 0.511 120.331 119.914 -0.157 0.000 2.407 181 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 181 V C 2.837 178.887 176.094 -0.074 0.000 1.055 181 V CA 1.253 63.479 62.300 -0.123 0.000 1.049 181 V CB -0.553 31.231 31.823 -0.064 0.000 0.662 181 V HN 0.228 nan 8.190 nan 0.000 0.455 182 V N 1.122 121.007 119.914 -0.048 0.000 2.255 182 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 182 V C 2.678 178.739 176.094 -0.055 0.000 1.051 182 V CA 2.369 64.654 62.300 -0.024 0.000 1.018 182 V CB -1.461 30.361 31.823 -0.001 0.000 0.641 182 V HN 0.602 nan 8.190 nan 0.000 0.445 183 G N 0.051 108.794 108.800 -0.094 0.000 2.446 183 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 183 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 183 G C 1.503 176.308 174.900 -0.158 0.000 1.168 183 G CA 0.947 45.974 45.100 -0.122 0.000 0.771 183 G HN 0.360 nan 8.290 nan 0.000 0.551 184 I N 1.616 122.040 120.570 -0.242 0.000 2.163 184 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 184 I C 2.374 178.442 176.117 -0.081 0.000 1.085 184 I CA 1.157 62.344 61.300 -0.189 0.000 1.347 184 I CB -0.972 36.907 38.000 -0.202 0.000 1.044 184 I HN 0.221 nan 8.210 nan 0.000 0.408 185 N N 0.570 119.252 118.700 -0.030 0.000 2.244 185 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 185 N C 1.658 177.152 175.510 -0.027 0.000 1.016 185 N CA 0.929 54.005 53.050 0.043 0.000 0.866 185 N CB 0.007 38.587 38.487 0.155 0.000 0.980 185 N HN 0.510 nan 8.380 nan 0.000 0.430 186 E N 1.005 121.183 120.200 -0.036 0.000 2.110 186 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 186 E C 1.956 178.504 176.600 -0.087 0.000 0.988 186 E CA 0.954 57.323 56.400 -0.053 0.000 0.804 186 E CB -0.021 29.630 29.700 -0.082 0.000 0.745 186 E HN 0.326 nan 8.360 nan 0.000 0.458 187 A N 1.110 123.869 122.820 -0.101 0.000 1.897 187 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 187 A C 2.182 179.676 177.584 -0.149 0.000 1.181 187 A CA 0.794 52.764 52.037 -0.112 0.000 0.620 187 A CB -0.528 18.411 19.000 -0.101 0.000 0.821 187 A HN 0.108 nan 8.150 nan 0.000 0.443 188 L N -0.386 120.741 121.223 -0.160 0.000 2.012 188 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 188 L C 2.642 179.354 176.870 -0.263 0.000 1.073 188 L CA 1.587 56.294 54.840 -0.221 0.000 0.748 188 L CB -0.738 41.253 42.059 -0.113 0.000 0.891 188 L HN 0.628 nan 8.230 nan 0.000 0.431 189 L N -1.667 119.390 121.223 -0.276 0.000 2.046 189 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 189 L C 2.540 179.349 176.870 -0.102 0.000 1.077 189 L CA 2.175 56.912 54.840 -0.172 0.000 0.747 189 L CB -1.376 40.662 42.059 -0.036 0.000 0.896 189 L HN 0.090 nan 8.230 nan 0.000 0.432 190 S N 0.025 115.672 115.700 -0.088 0.000 2.382 190 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 190 S C 2.012 176.535 174.600 -0.128 0.000 1.027 190 S CA 1.199 59.357 58.200 -0.070 0.000 0.991 190 S CB -1.086 62.077 63.200 -0.061 0.000 0.823 190 S HN 0.729 nan 8.310 nan 0.000 0.469 191 G N -0.689 107.983 108.800 -0.213 0.000 2.402 191 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 191 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 191 G C 1.138 175.827 174.900 -0.351 0.000 1.162 191 G CA 0.740 45.667 45.100 -0.289 0.000 0.777 191 G HN 0.580 nan 8.290 nan 0.000 0.539 192 Y N 0.704 120.784 120.300 -0.367 0.000 2.242 192 Y HA -0.053 4.497 4.550 -0.000 0.000 0.291 192 Y C 3.120 178.742 175.900 -0.465 0.000 1.137 192 Y CA 1.397 59.139 58.100 -0.597 0.000 1.181 192 Y CB -0.311 37.359 38.460 -1.317 0.000 0.989 192 Y HN 0.237 nan 8.280 nan 0.000 0.527 193 Q N -1.537 118.157 119.800 -0.177 0.000 2.119 193 Q HA -0.193 4.147 4.340 -0.000 0.000 0.201 193 Q C 2.551 178.544 176.000 -0.012 0.000 0.972 193 Q CA 1.485 57.280 55.803 -0.013 0.000 0.847 193 Q CB -0.472 28.292 28.738 0.043 0.000 0.903 193 Q HN 0.578 nan 8.270 nan 0.000 0.433 194 c N 0.231 118.799 118.600 -0.053 0.000 2.425 194 c HA -0.050 4.520 4.570 -0.000 0.000 0.277 194 c C 2.739 176.809 174.090 -0.033 0.000 1.280 194 c CA 1.045 57.349 56.329 -0.043 0.000 1.744 194 c CB -0.953 41.516 42.510 -0.068 0.000 1.989 194 c HN 0.582 nan 8.230 nan 0.000 0.491 195 A N -0.082 122.710 122.820 -0.046 0.000 2.019 195 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 195 A C 1.913 179.506 177.584 0.017 0.000 1.164 195 A CA 1.642 53.667 52.037 -0.019 0.000 0.644 195 A CB -0.538 18.450 19.000 -0.020 0.000 0.805 195 A HN 0.835 nan 8.150 nan 0.000 0.449 196 E N -0.269 119.952 120.200 0.035 0.000 2.463 196 E HA 0.047 4.397 4.350 -0.000 0.000 0.193 196 E C -0.091 176.531 176.600 0.037 0.000 1.041 196 E CA -0.318 56.115 56.400 0.054 0.000 0.879 196 E CB 0.120 29.881 29.700 0.101 0.000 0.997 196 E HN 0.460 nan 8.360 nan 0.000 0.478 197 N N 1.647 120.360 118.700 0.022 0.000 2.479 197 N HA 0.080 4.820 4.740 -0.000 0.000 0.261 197 N C 0.862 176.376 175.510 0.007 0.000 0.979 197 N CA -0.194 52.865 53.050 0.015 0.000 0.930 197 N CB 0.884 39.379 38.487 0.013 0.000 1.172 197 N HN -0.072 nan 8.380 nan 0.000 0.499 198 I N 2.736 123.311 120.570 0.008 0.000 2.118 198 I HA -0.286 3.883 4.170 -0.000 0.000 0.241 198 I C 2.313 178.431 176.117 0.001 0.000 1.070 198 I CA 1.373 62.676 61.300 0.005 0.000 1.327 198 I CB -1.411 36.592 38.000 0.005 0.000 1.034 198 I HN 0.593 nan 8.210 nan 0.000 0.405 199 A N -0.366 122.455 122.820 0.001 0.000 1.940 199 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 199 A C 2.631 180.212 177.584 -0.004 0.000 1.176 199 A CA 1.944 53.980 52.037 -0.001 0.000 0.631 199 A CB -1.187 17.814 19.000 0.001 0.000 0.814 199 A HN 0.584 nan 8.150 nan 0.000 0.446 200 c N -1.564 117.033 118.600 -0.006 0.000 2.500 200 c HA 0.105 4.675 4.570 -0.000 0.000 0.279 200 c C 2.361 176.441 174.090 -0.017 0.000 1.288 200 c CA 1.125 57.446 56.329 -0.012 0.000 1.710 200 c CB -0.926 41.575 42.510 -0.015 0.000 2.052 200 c HN 0.593 nan 8.230 nan 0.000 0.488 201 I N 1.094 121.655 120.570 -0.015 0.000 2.852 201 I HA 0.201 4.370 4.170 -0.000 0.000 0.264 201 I C 2.370 178.479 176.117 -0.014 0.000 1.179 201 I CA 1.243 62.532 61.300 -0.018 0.000 1.480 201 I CB -0.461 37.529 38.000 -0.015 0.000 1.111 201 I HN 0.308 nan 8.210 nan 0.000 0.441 202 A N 2.283 125.098 122.820 -0.009 0.000 1.851 202 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 202 A C 0.043 177.622 177.584 -0.009 0.000 1.195 202 A CA 2.217 54.250 52.037 -0.007 0.000 0.622 202 A CB -2.347 16.650 19.000 -0.004 0.000 0.831 202 A HN 0.400 nan 8.150 nan 0.000 0.444 203 P HA -0.101 nan 4.420 nan 0.000 0.222 203 P C 1.420 178.712 177.300 -0.013 0.000 1.147 203 P CA 0.990 64.084 63.100 -0.011 0.000 0.790 203 P CB -0.175 31.518 31.700 -0.011 0.000 0.780 204 I N -0.225 120.335 120.570 -0.017 0.000 2.233 204 I HA -0.130 4.040 4.170 -0.000 0.000 0.243 204 I C 2.996 179.102 176.117 -0.018 0.000 1.093 204 I CA 1.044 62.332 61.300 -0.021 0.000 1.380 204 I CB -0.481 37.502 38.000 -0.029 0.000 1.067 204 I HN -0.128 nan 8.210 nan 0.000 0.413 205 R N 1.270 121.761 120.500 -0.015 0.000 2.092 205 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 205 R C 2.030 178.324 176.300 -0.009 0.000 1.119 205 R CA 1.539 57.632 56.100 -0.012 0.000 0.970 205 R CB -0.095 30.200 30.300 -0.009 0.000 0.864 205 R HN 0.311 nan 8.270 nan 0.000 0.440 206 N N 0.788 119.483 118.700 -0.008 0.000 2.289 206 N HA -0.173 4.566 4.740 -0.000 0.000 0.184 206 N C 1.349 176.854 175.510 -0.007 0.000 1.016 206 N CA 1.090 54.136 53.050 -0.007 0.000 0.872 206 N CB -0.167 38.316 38.487 -0.006 0.000 0.973 206 N HN 0.278 nan 8.380 nan 0.000 0.433 207 E N 0.396 120.590 120.200 -0.009 0.000 2.347 207 E HA 0.070 4.420 4.350 -0.000 0.000 0.196 207 E C 0.412 177.007 176.600 -0.009 0.000 1.008 207 E CA 0.144 56.539 56.400 -0.009 0.000 0.852 207 E CB 0.044 29.737 29.700 -0.011 0.000 0.783 207 E HN 0.299 nan 8.360 nan 0.000 0.505 208 L N 0.000 121.218 121.223 -0.009 0.000 2.949 208 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 208 L CA 0.000 54.836 54.840 -0.008 0.000 0.813 208 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502