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 1h0r_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELIVNVINGP NLGRLGRXXX XVYGGTTHDE LVALIEREAA ELGLKAVVRQ DATA SEQUENCE SDSEAQLLDW IHQAADAAEP VILNAGGLTH TSVALRDACA ELSAPLIEVH DATA SEQUENCE ISNVHAREEF RRHSYLSPIA TGVIVGLGIQ GYLLALRYLA EHV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.603 176.600 0.005 0.000 1.382 2 E CA 0.000 56.403 56.400 0.006 0.000 0.976 2 E CB 0.000 29.705 29.700 0.008 0.000 0.812 3 L N -0.052 121.173 121.223 0.003 0.000 2.209 3 L HA 0.331 4.671 4.340 -0.000 0.000 0.207 3 L C 1.135 178.007 176.870 0.002 0.000 1.094 3 L CA 0.803 55.643 54.840 0.001 0.000 0.790 3 L CB -0.044 42.013 42.059 -0.003 0.000 0.932 3 L HN 0.647 nan 8.230 nan 0.000 0.447 4 I N -0.222 120.349 120.570 0.003 0.000 2.396 4 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 4 I C -0.751 175.368 176.117 0.004 0.000 0.999 4 I CA -0.419 60.880 61.300 -0.001 0.000 1.310 4 I CB 1.478 39.476 38.000 -0.003 0.000 1.404 4 I HN -0.334 nan 8.210 nan 0.000 0.496 5 V N 6.073 125.986 119.914 -0.002 0.000 2.638 5 V HA 0.334 4.454 4.120 -0.000 0.000 0.306 5 V C -0.346 175.739 176.094 -0.014 0.000 1.052 5 V CA -0.900 61.403 62.300 0.005 0.000 0.885 5 V CB 1.982 33.815 31.823 0.017 0.000 0.999 5 V HN 0.644 nan 8.190 nan 0.000 0.424 6 N N 2.918 121.610 118.700 -0.014 0.000 2.426 6 N HA 0.489 5.229 4.740 -0.000 0.000 0.275 6 N C -0.889 174.606 175.510 -0.025 0.000 1.019 6 N CA -0.230 52.794 53.050 -0.043 0.000 0.941 6 N CB 2.395 40.860 38.487 -0.037 0.000 1.123 6 N HN 0.385 nan 8.380 nan 0.000 0.486 7 V N 4.223 124.109 119.914 -0.047 0.000 2.350 7 V HA 0.447 4.567 4.120 -0.000 0.000 0.285 7 V C 0.202 176.277 176.094 -0.033 0.000 1.014 7 V CA -0.574 61.725 62.300 -0.002 0.000 0.831 7 V CB 0.984 32.809 31.823 0.004 0.000 1.000 7 V HN 0.499 nan 8.190 nan 0.000 0.433 8 I N 5.199 125.785 120.570 0.026 0.000 2.382 8 I HA 0.460 4.630 4.170 -0.000 0.000 0.286 8 I C -0.430 175.755 176.117 0.113 0.000 1.002 8 I CA -0.402 60.925 61.300 0.045 0.000 1.135 8 I CB 1.605 39.659 38.000 0.089 0.000 1.288 8 I HN 0.516 nan 8.210 nan 0.000 0.448 9 N N 4.542 123.323 118.700 0.134 0.000 2.400 9 N HA 0.469 5.209 4.740 -0.000 0.000 0.288 9 N C 0.075 175.655 175.510 0.116 0.000 1.024 9 N CA -0.218 52.920 53.050 0.146 0.000 0.894 9 N CB 2.483 41.089 38.487 0.198 0.000 1.173 9 N HN 0.738 nan 8.380 nan 0.000 0.487 10 G N 1.171 110.016 108.800 0.075 0.000 2.543 10 G HA2 0.418 4.378 3.960 -0.000 0.000 0.267 10 G HA3 0.418 4.378 3.960 -0.000 0.000 0.267 10 G C -2.596 172.309 174.900 0.009 0.000 1.406 10 G CA -1.068 44.060 45.100 0.047 0.000 1.048 10 G HN 0.286 nan 8.290 nan 0.000 0.548 11 P HA 0.078 nan 4.420 nan 0.000 0.266 11 P C -0.111 177.164 177.300 -0.041 0.000 1.195 11 P CA 0.245 63.332 63.100 -0.021 0.000 0.768 11 P CB 0.537 32.228 31.700 -0.014 0.000 0.838 12 N N 0.136 118.804 118.700 -0.052 0.000 2.967 12 N HA -0.171 4.569 4.740 -0.000 0.000 0.218 12 N C 0.853 176.300 175.510 -0.104 0.000 0.870 12 N CA 0.984 53.990 53.050 -0.073 0.000 1.030 12 N CB -1.868 36.572 38.487 -0.078 0.000 1.027 12 N HN 0.352 nan 8.380 nan 0.000 0.603 13 L N 0.698 121.864 121.223 -0.095 0.000 2.376 13 L HA 0.077 4.417 4.340 -0.000 0.000 0.219 13 L C 2.434 179.259 176.870 -0.076 0.000 1.133 13 L CA 1.279 56.080 54.840 -0.065 0.000 0.816 13 L CB -0.286 41.776 42.059 0.006 0.000 0.933 13 L HN 0.343 nan 8.230 nan 0.000 0.449 14 G N -0.124 108.578 108.800 -0.164 0.000 2.470 14 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 14 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 14 G C 1.569 176.439 174.900 -0.050 0.000 1.121 14 G CA 0.185 45.173 45.100 -0.186 0.000 0.766 14 G HN 0.228 nan 8.290 nan 0.000 0.553 15 R N -0.223 120.258 120.500 -0.032 0.000 2.334 15 R HA 0.249 4.589 4.340 -0.000 0.000 0.220 15 R C 0.573 176.890 176.300 0.027 0.000 0.917 15 R CA -0.405 55.694 56.100 -0.000 0.000 1.073 15 R CB -0.425 29.870 30.300 -0.007 0.000 1.056 15 R HN 0.316 nan 8.270 nan 0.000 0.506 16 L N 0.511 121.760 121.223 0.043 0.000 2.543 16 L HA -0.108 4.232 4.340 -0.000 0.000 0.285 16 L C 1.508 178.424 176.870 0.077 0.000 1.236 16 L CA 1.380 56.264 54.840 0.074 0.000 0.871 16 L CB 0.241 42.359 42.059 0.098 0.000 1.121 16 L HN 0.533 nan 8.230 nan 0.000 0.501 17 G N 2.337 111.191 108.800 0.090 0.000 2.299 17 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.237 17 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.237 17 G C 0.258 175.195 174.900 0.063 0.000 1.027 17 G CA 0.422 45.565 45.100 0.071 0.000 0.619 17 G HN 0.727 nan 8.290 nan 0.000 0.513 24 Y N 1.948 122.277 120.300 0.049 0.000 2.458 24 Y HA 0.639 5.189 4.550 -0.000 0.000 0.256 24 Y C 1.450 177.384 175.900 0.057 0.000 1.159 24 Y CA 0.577 58.715 58.100 0.063 0.000 1.261 24 Y CB 0.657 39.163 38.460 0.077 0.000 1.119 24 Y HN 0.528 nan 8.280 nan 0.000 0.524 25 G N 0.313 109.185 108.800 0.121 0.000 2.725 25 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.220 25 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.220 25 G C 0.799 175.753 174.900 0.089 0.000 1.357 25 G CA -0.408 44.744 45.100 0.087 0.000 0.866 25 G HN 0.486 nan 8.290 nan 0.000 0.548 26 G N -1.077 107.760 108.800 0.062 0.000 2.986 26 G HA2 0.435 4.395 3.960 -0.000 0.000 0.213 26 G HA3 0.435 4.395 3.960 -0.000 0.000 0.213 26 G C 0.793 175.719 174.900 0.043 0.000 1.156 26 G CA 1.374 46.504 45.100 0.050 0.000 0.763 26 G HN 1.084 nan 8.290 nan 0.000 0.547 27 T N 1.942 116.522 114.554 0.043 0.000 2.919 27 T HA 0.396 4.746 4.350 -0.000 0.000 0.302 27 T C 0.842 175.558 174.700 0.027 0.000 1.031 27 T CA 0.166 62.280 62.100 0.024 0.000 1.127 27 T CB 1.257 70.134 68.868 0.016 0.000 0.952 27 T HN 0.295 nan 8.240 nan 0.000 0.540 28 T N -0.210 114.352 114.554 0.013 0.000 2.881 28 T HA 0.241 4.591 4.350 -0.000 0.000 0.278 28 T C 1.250 175.958 174.700 0.012 0.000 0.982 28 T CA -0.794 61.323 62.100 0.029 0.000 0.989 28 T CB 0.888 69.773 68.868 0.028 0.000 1.058 28 T HN 0.675 nan 8.240 nan 0.000 0.529 29 H N 0.473 119.523 119.070 -0.033 0.000 2.387 29 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 29 H C 1.136 176.424 175.328 -0.068 0.000 1.090 29 H CA 2.179 58.192 56.048 -0.059 0.000 1.332 29 H CB -0.053 29.678 29.762 -0.051 0.000 1.386 29 H HN 0.659 nan 8.280 nan 0.000 0.516 30 D N 0.568 120.976 120.400 0.015 0.000 2.117 30 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 30 D C 2.152 178.397 176.300 -0.091 0.000 0.987 30 D CA 0.840 54.821 54.000 -0.032 0.000 0.829 30 D CB -0.273 40.529 40.800 0.004 0.000 0.961 30 D HN 0.570 nan 8.370 nan 0.000 0.460 31 E N 0.039 120.193 120.200 -0.076 0.000 2.085 31 E HA -0.179 4.170 4.350 -0.000 0.000 0.194 31 E C 2.081 178.600 176.600 -0.136 0.000 0.994 31 E CA 0.420 56.772 56.400 -0.080 0.000 0.801 31 E CB -0.104 29.567 29.700 -0.048 0.000 0.743 31 E HN 0.113 nan 8.360 nan 0.000 0.453 32 L N 0.733 121.828 121.223 -0.213 0.000 1.994 32 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 32 L C 2.262 178.931 176.870 -0.335 0.000 1.071 32 L CA 1.454 56.106 54.840 -0.313 0.000 0.745 32 L CB -0.521 41.253 42.059 -0.475 0.000 0.892 32 L HN -0.055 nan 8.230 nan 0.000 0.431 33 V N 0.381 120.070 119.914 -0.375 0.000 2.252 33 V HA -0.380 3.740 4.120 -0.000 0.000 0.249 33 V C 2.823 178.818 176.094 -0.165 0.000 1.056 33 V CA 2.000 64.139 62.300 -0.268 0.000 1.022 33 V CB -1.568 30.129 31.823 -0.210 0.000 0.641 33 V HN 0.654 nan 8.190 nan 0.000 0.445 34 A N -0.645 122.099 122.820 -0.127 0.000 1.933 34 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 34 A C 2.220 179.757 177.584 -0.079 0.000 1.175 34 A CA 1.753 53.739 52.037 -0.084 0.000 0.628 34 A CB -0.517 18.445 19.000 -0.062 0.000 0.814 34 A HN 0.511 nan 8.150 nan 0.000 0.444 35 L N -0.703 120.465 121.223 -0.091 0.000 2.046 35 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 35 L C 2.494 179.324 176.870 -0.066 0.000 1.077 35 L CA 1.344 56.142 54.840 -0.070 0.000 0.747 35 L CB -0.461 41.554 42.059 -0.072 0.000 0.896 35 L HN 0.386 nan 8.230 nan 0.000 0.432 36 I N -0.434 120.075 120.570 -0.101 0.000 2.163 36 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 36 I C 2.490 178.572 176.117 -0.059 0.000 1.081 36 I CA 1.387 62.637 61.300 -0.083 0.000 1.353 36 I CB -0.265 37.653 38.000 -0.137 0.000 1.054 36 I HN 0.253 nan 8.210 nan 0.000 0.407 37 E N 0.397 120.556 120.200 -0.069 0.000 2.058 37 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 37 E C 2.280 178.858 176.600 -0.036 0.000 0.997 37 E CA 1.211 57.580 56.400 -0.051 0.000 0.801 37 E CB -0.233 29.434 29.700 -0.055 0.000 0.746 37 E HN 0.324 nan 8.360 nan 0.000 0.450 38 R N 0.982 121.460 120.500 -0.035 0.000 2.103 38 R HA -0.246 4.094 4.340 -0.000 0.000 0.242 38 R C 2.222 178.513 176.300 -0.016 0.000 1.142 38 R CA 1.927 58.013 56.100 -0.025 0.000 0.960 38 R CB -0.044 30.241 30.300 -0.024 0.000 0.858 38 R HN 0.045 nan 8.270 nan 0.000 0.439 39 E N -0.172 120.019 120.200 -0.015 0.000 2.107 39 E HA -0.066 4.283 4.350 -0.000 0.000 0.191 39 E C 1.649 178.248 176.600 -0.001 0.000 0.982 39 E CA 1.320 57.718 56.400 -0.003 0.000 0.809 39 E CB -0.077 29.626 29.700 0.005 0.000 0.756 39 E HN 0.437 nan 8.360 nan 0.000 0.459 40 A N 0.780 123.596 122.820 -0.006 0.000 1.930 40 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 40 A C 2.410 179.990 177.584 -0.006 0.000 1.175 40 A CA 1.737 53.771 52.037 -0.004 0.000 0.627 40 A CB -0.904 18.090 19.000 -0.010 0.000 0.815 40 A HN 0.387 nan 8.150 nan 0.000 0.443 41 A N -0.634 122.180 122.820 -0.010 0.000 1.902 41 A HA -0.094 4.225 4.320 -0.000 0.000 0.217 41 A C 1.986 179.565 177.584 -0.007 0.000 1.181 41 A CA 1.936 53.967 52.037 -0.010 0.000 0.623 41 A CB -0.831 18.161 19.000 -0.012 0.000 0.818 41 A HN 0.427 nan 8.150 nan 0.000 0.443 42 E N -0.506 119.691 120.200 -0.005 0.000 2.114 42 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 42 E C 1.826 178.425 176.600 -0.002 0.000 1.008 42 E CA 1.488 57.886 56.400 -0.003 0.000 0.810 42 E CB -0.503 29.196 29.700 -0.001 0.000 0.739 42 E HN 0.660 nan 8.360 nan 0.000 0.456 43 L N -1.428 119.795 121.223 0.000 0.000 2.558 43 L HA 0.258 4.598 4.340 -0.000 0.000 0.225 43 L C 1.919 178.788 176.870 -0.002 0.000 1.128 43 L CA 0.592 55.432 54.840 0.001 0.000 0.868 43 L CB 0.133 42.196 42.059 0.008 0.000 1.006 43 L HN 0.532 nan 8.230 nan 0.000 0.454 44 G N 0.254 109.052 108.800 -0.004 0.000 2.141 44 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.242 44 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.242 44 G C 0.069 174.966 174.900 -0.005 0.000 0.982 44 G CA 0.004 45.101 45.100 -0.005 0.000 0.662 44 G HN 0.223 nan 8.290 nan 0.000 0.527 45 L N -0.782 120.440 121.223 -0.003 0.000 2.331 45 L HA 0.740 5.080 4.340 -0.000 0.000 0.268 45 L C 0.545 177.411 176.870 -0.007 0.000 1.015 45 L CA -1.121 53.718 54.840 -0.002 0.000 0.807 45 L CB 1.489 43.550 42.059 0.004 0.000 1.293 45 L HN 0.050 nan 8.230 nan 0.000 0.451 46 K N 0.932 121.327 120.400 -0.009 0.000 2.358 46 K HA 0.688 5.008 4.320 -0.000 0.000 0.260 46 K C -1.231 175.357 176.600 -0.021 0.000 0.956 46 K CA -0.524 55.753 56.287 -0.016 0.000 0.834 46 K CB 1.679 34.169 32.500 -0.017 0.000 1.102 46 K HN 0.692 nan 8.250 nan 0.000 0.431 47 A N 3.717 126.520 122.820 -0.029 0.000 2.274 47 A HA 0.453 4.773 4.320 -0.000 0.000 0.309 47 A C -0.786 176.761 177.584 -0.061 0.000 1.226 47 A CA -0.647 51.367 52.037 -0.039 0.000 0.853 47 A CB 0.996 19.973 19.000 -0.038 0.000 1.146 47 A HN 0.459 nan 8.150 nan 0.000 0.518 48 V N 4.272 124.141 119.914 -0.076 0.000 2.313 48 V HA 0.322 4.442 4.120 -0.000 0.000 0.278 48 V C -0.285 175.719 176.094 -0.150 0.000 1.017 48 V CA -0.408 61.824 62.300 -0.112 0.000 0.823 48 V CB 1.104 32.856 31.823 -0.118 0.000 1.010 48 V HN 0.614 nan 8.190 nan 0.000 0.443 49 V N 6.547 126.367 119.914 -0.157 0.000 2.398 49 V HA 0.612 4.732 4.120 -0.000 0.000 0.286 49 V C 0.139 176.108 176.094 -0.209 0.000 1.026 49 V CA -0.641 61.563 62.300 -0.160 0.000 0.868 49 V CB 1.563 33.299 31.823 -0.145 0.000 0.982 49 V HN 0.805 nan 8.190 nan 0.000 0.443 50 R N 3.314 123.638 120.500 -0.293 0.000 2.744 50 R HA 0.631 4.970 4.340 -0.000 0.000 0.279 50 R C -1.339 174.824 176.300 -0.229 0.000 0.977 50 R CA -0.832 54.954 56.100 -0.523 0.000 0.906 50 R CB 2.721 32.156 30.300 -1.442 0.000 1.197 50 R HN 0.621 nan 8.270 nan 0.000 0.463 51 Q N 1.464 121.221 119.800 -0.071 0.000 2.331 51 Q HA 0.449 4.789 4.340 -0.000 0.000 0.272 51 Q C -1.761 174.385 176.000 0.244 0.000 1.062 51 Q CA -0.238 55.592 55.803 0.045 0.000 0.806 51 Q CB 2.683 31.206 28.738 -0.358 0.000 1.312 51 Q HN 0.630 nan 8.270 nan 0.000 0.431 52 S N 2.274 118.119 115.700 0.241 0.000 2.533 52 S HA 0.360 4.830 4.470 -0.000 0.000 0.271 52 S C -0.733 173.875 174.600 0.013 0.000 1.143 52 S CA -0.456 57.810 58.200 0.110 0.000 0.891 52 S CB 1.082 64.272 63.200 -0.016 0.000 1.105 52 S HN 0.585 nan 8.310 nan 0.000 0.468 53 D N 1.720 122.106 120.400 -0.024 0.000 2.349 53 D HA 0.119 4.759 4.640 -0.000 0.000 0.215 53 D C 0.368 176.638 176.300 -0.051 0.000 1.016 53 D CA 0.540 54.520 54.000 -0.034 0.000 0.870 53 D CB 0.404 41.184 40.800 -0.033 0.000 0.917 53 D HN 0.328 nan 8.370 nan 0.000 0.524 54 S N 0.516 116.167 115.700 -0.082 0.000 2.410 54 S HA 0.075 4.545 4.470 -0.000 0.000 0.304 54 S C 1.142 175.662 174.600 -0.134 0.000 1.095 54 S CA -0.625 57.510 58.200 -0.110 0.000 1.089 54 S CB 1.474 64.588 63.200 -0.143 0.000 0.968 54 S HN 0.062 nan 8.310 nan 0.000 0.480 55 E N 4.729 124.869 120.200 -0.100 0.000 2.097 55 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 55 E C 1.928 178.441 176.600 -0.146 0.000 1.000 55 E CA 1.544 57.883 56.400 -0.102 0.000 0.804 55 E CB -0.277 29.381 29.700 -0.071 0.000 0.740 55 E HN 0.872 nan 8.360 nan 0.000 0.454 56 A N 0.514 123.245 122.820 -0.147 0.000 1.933 56 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 56 A C 2.112 179.536 177.584 -0.268 0.000 1.175 56 A CA 1.755 53.694 52.037 -0.163 0.000 0.628 56 A CB -0.566 18.361 19.000 -0.122 0.000 0.814 56 A HN 0.327 nan 8.150 nan 0.000 0.444 57 Q N 0.072 119.658 119.800 -0.357 0.000 2.083 57 Q HA -0.028 4.312 4.340 -0.000 0.000 0.198 57 Q C 1.817 177.326 176.000 -0.819 0.000 0.969 57 Q CA 1.602 57.012 55.803 -0.656 0.000 0.838 57 Q CB -0.542 27.766 28.738 -0.717 0.000 0.900 57 Q HN 0.653 nan 8.270 nan 0.000 0.436 58 L N -0.282 120.666 121.223 -0.458 0.000 2.042 58 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 58 L C 2.363 179.116 176.870 -0.194 0.000 1.076 58 L CA 1.057 55.778 54.840 -0.199 0.000 0.749 58 L CB -0.640 41.387 42.059 -0.053 0.000 0.893 58 L HN 0.245 nan 8.230 nan 0.000 0.432 59 L N -0.282 120.773 121.223 -0.280 0.000 2.083 59 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 59 L C 2.287 178.727 176.870 -0.716 0.000 1.083 59 L CA 1.376 55.944 54.840 -0.455 0.000 0.752 59 L CB -0.580 41.280 42.059 -0.333 0.000 0.899 59 L HN 0.322 nan 8.230 nan 0.000 0.433 60 D N -0.639 119.501 120.400 -0.433 0.000 2.117 60 D HA -0.211 4.429 4.640 -0.000 0.000 0.198 60 D C 2.018 178.273 176.300 -0.075 0.000 0.982 60 D CA 1.182 55.038 54.000 -0.241 0.000 0.828 60 D CB -0.001 40.659 40.800 -0.233 0.000 0.967 60 D HN 0.178 nan 8.370 nan 0.000 0.464 61 W N 0.744 121.984 121.300 -0.101 0.000 2.358 61 W HA -0.060 4.600 4.660 -0.000 0.000 0.303 61 W C 2.196 178.682 176.519 -0.055 0.000 1.208 61 W CA 0.172 57.485 57.345 -0.054 0.000 1.274 61 W CB -0.930 28.504 29.460 -0.042 0.000 1.138 61 W HN 0.092 nan 8.180 nan 0.000 0.515 62 I N -0.192 120.441 120.570 0.105 0.000 2.286 62 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 62 I C 2.278 178.446 176.117 0.086 0.000 1.115 62 I CA 1.590 62.918 61.300 0.046 0.000 1.392 62 I CB -1.655 36.326 38.000 -0.032 0.000 1.065 62 I HN 0.060 nan 8.210 nan 0.000 0.418 63 H N 1.180 120.292 119.070 0.071 0.000 2.319 63 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 63 H C 2.268 177.632 175.328 0.060 0.000 1.092 63 H CA 1.387 57.464 56.048 0.048 0.000 1.302 63 H CB -0.488 29.290 29.762 0.028 0.000 1.373 63 H HN 0.466 nan 8.280 nan 0.000 0.497 64 Q N -0.003 119.922 119.800 0.208 0.000 2.084 64 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 64 Q C 2.538 178.605 176.000 0.113 0.000 0.978 64 Q CA 1.175 57.069 55.803 0.151 0.000 0.844 64 Q CB -0.099 28.737 28.738 0.163 0.000 0.898 64 Q HN 0.438 nan 8.270 nan 0.000 0.426 65 A N 1.151 124.036 122.820 0.110 0.000 1.933 65 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 65 A C 2.294 179.921 177.584 0.072 0.000 1.175 65 A CA 1.520 53.602 52.037 0.076 0.000 0.628 65 A CB -0.715 18.326 19.000 0.068 0.000 0.814 65 A HN 0.400 nan 8.150 nan 0.000 0.444 66 A N 0.185 123.058 122.820 0.089 0.000 1.877 66 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 66 A C 1.793 179.414 177.584 0.062 0.000 1.186 66 A CA 1.897 53.981 52.037 0.078 0.000 0.620 66 A CB -0.587 18.471 19.000 0.097 0.000 0.822 66 A HN 0.451 nan 8.150 nan 0.000 0.443 67 D N -0.129 120.311 120.400 0.067 0.000 2.144 67 D HA 0.014 4.654 4.640 -0.000 0.000 0.200 67 D C 1.968 178.293 176.300 0.041 0.000 0.978 67 D CA 1.442 55.471 54.000 0.047 0.000 0.833 67 D CB -0.303 40.525 40.800 0.047 0.000 0.961 67 D HN 0.435 nan 8.370 nan 0.000 0.470 68 A N 0.212 123.060 122.820 0.046 0.000 2.208 68 A HA 0.429 4.748 4.320 -0.000 0.000 0.209 68 A C 1.314 178.918 177.584 0.033 0.000 1.161 68 A CA 0.980 53.039 52.037 0.037 0.000 0.782 68 A CB -0.140 18.883 19.000 0.037 0.000 0.816 68 A HN 0.216 nan 8.150 nan 0.000 0.477 69 A N -0.288 122.554 122.820 0.037 0.000 2.791 69 A HA -0.184 4.136 4.320 -0.000 0.000 0.292 69 A C -0.058 177.546 177.584 0.033 0.000 1.487 69 A CA 1.238 53.296 52.037 0.035 0.000 0.760 69 A CB -2.300 16.718 19.000 0.029 0.000 1.031 69 A HN 0.668 nan 8.150 nan 0.000 0.503 70 E N 0.523 120.744 120.200 0.035 0.000 2.204 70 E HA 0.525 4.875 4.350 -0.000 0.000 0.276 70 E C -2.296 174.325 176.600 0.036 0.000 0.974 70 E CA -2.196 54.222 56.400 0.031 0.000 0.815 70 E CB 1.199 30.914 29.700 0.025 0.000 1.119 70 E HN 0.408 nan 8.360 nan 0.000 0.393 71 P HA 0.045 nan 4.420 nan 0.000 0.272 71 P C -0.775 176.545 177.300 0.034 0.000 1.230 71 P CA -0.188 62.938 63.100 0.043 0.000 0.788 71 P CB 0.695 32.429 31.700 0.056 0.000 0.949 72 V N 3.197 123.130 119.914 0.032 0.000 2.588 72 V HA 0.383 4.503 4.120 -0.000 0.000 0.304 72 V C 0.219 176.322 176.094 0.016 0.000 1.042 72 V CA -0.554 61.760 62.300 0.024 0.000 0.877 72 V CB 1.837 33.676 31.823 0.027 0.000 0.996 72 V HN 0.370 nan 8.190 nan 0.000 0.425 73 I N 5.621 126.203 120.570 0.020 0.000 2.355 73 I HA 0.459 4.629 4.170 -0.000 0.000 0.288 73 I C -0.988 175.138 176.117 0.014 0.000 0.999 73 I CA -0.556 60.749 61.300 0.008 0.000 1.163 73 I CB 1.617 39.647 38.000 0.051 0.000 1.316 73 I HN 0.367 nan 8.210 nan 0.000 0.454 74 L N 7.861 129.060 121.223 -0.040 0.000 2.376 74 L HA 0.513 4.853 4.340 -0.000 0.000 0.275 74 L C -0.800 175.999 176.870 -0.119 0.000 0.987 74 L CA -0.167 54.652 54.840 -0.034 0.000 0.828 74 L CB 1.430 43.472 42.059 -0.029 0.000 1.249 74 L HN 0.445 nan 8.230 nan 0.000 0.409 75 N N 3.880 122.544 118.700 -0.059 0.000 2.621 75 N HA 0.413 5.153 4.740 -0.000 0.000 0.237 75 N C 0.268 175.754 175.510 -0.040 0.000 0.997 75 N CA 0.233 53.205 53.050 -0.129 0.000 0.918 75 N CB 1.739 40.213 38.487 -0.023 0.000 1.122 75 N HN 0.756 nan 8.380 nan 0.000 0.510 76 A N 2.158 124.940 122.820 -0.064 0.000 2.238 76 A HA 0.385 4.705 4.320 -0.000 0.000 0.208 76 A C 1.391 178.978 177.584 0.004 0.000 1.177 76 A CA 0.695 52.725 52.037 -0.011 0.000 0.804 76 A CB -0.810 18.180 19.000 -0.017 0.000 0.823 76 A HN 0.901 nan 8.150 nan 0.000 0.482 77 G N -0.710 108.105 108.800 0.024 0.000 2.583 77 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.292 77 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.292 77 G C 1.348 176.266 174.900 0.030 0.000 1.203 77 G CA 0.374 45.498 45.100 0.041 0.000 0.987 77 G HN 1.271 nan 8.290 nan 0.000 0.554 78 G N -0.276 108.558 108.800 0.057 0.000 2.448 78 G HA2 0.102 4.062 3.960 -0.000 0.000 0.219 78 G HA3 0.102 4.062 3.960 -0.000 0.000 0.219 78 G C 1.925 176.848 174.900 0.038 0.000 1.127 78 G CA 1.304 46.467 45.100 0.105 0.000 0.766 78 G HN 0.772 nan 8.290 nan 0.000 0.552 79 L N 0.726 121.954 121.223 0.009 0.000 2.261 79 L HA -0.117 4.223 4.340 -0.000 0.000 0.216 79 L C 3.057 179.924 176.870 -0.004 0.000 1.114 79 L CA 1.244 56.091 54.840 0.012 0.000 0.777 79 L CB -0.907 41.153 42.059 0.001 0.000 0.910 79 L HN 0.174 nan 8.230 nan 0.000 0.440 80 T N -1.382 113.100 114.554 -0.121 0.000 2.680 80 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 80 T C 1.561 176.190 174.700 -0.118 0.000 1.033 80 T CA 1.672 63.650 62.100 -0.203 0.000 1.152 80 T CB -0.308 68.304 68.868 -0.426 0.000 0.859 80 T HN 0.458 nan 8.240 nan 0.000 0.452 81 H N -0.208 118.974 119.070 0.185 0.000 2.592 81 H HA 0.241 4.797 4.556 -0.000 0.000 0.265 81 H C 2.332 177.878 175.328 0.364 0.000 0.955 81 H CA 1.445 57.621 56.048 0.213 0.000 1.175 81 H CB 0.060 29.946 29.762 0.205 0.000 1.433 81 H HN 0.581 nan 8.280 nan 0.000 0.537 82 T N -3.531 111.263 114.554 0.399 0.000 2.989 82 T HA 0.112 4.462 4.350 -0.000 0.000 0.250 82 T C 1.055 175.816 174.700 0.101 0.000 0.981 82 T CA -0.171 62.106 62.100 0.294 0.000 0.980 82 T CB 0.013 68.969 68.868 0.145 0.000 1.133 82 T HN 0.021 nan 8.240 nan 0.000 0.489 83 S N 1.376 117.097 115.700 0.034 0.000 2.416 83 S HA 0.438 4.908 4.470 -0.000 0.000 0.287 83 S C 1.113 175.545 174.600 -0.280 0.000 1.139 83 S CA -0.607 57.531 58.200 -0.104 0.000 1.058 83 S CB 0.616 63.789 63.200 -0.044 0.000 0.967 83 S HN 0.260 nan 8.310 nan 0.000 0.495 84 V N 5.797 125.473 119.914 -0.396 0.000 2.591 84 V HA -0.043 4.077 4.120 -0.000 0.000 0.249 84 V C 2.606 178.602 176.094 -0.164 0.000 1.053 84 V CA 1.759 63.832 62.300 -0.379 0.000 1.068 84 V CB -1.098 30.508 31.823 -0.362 0.000 0.689 84 V HN 0.917 nan 8.190 nan 0.000 0.462 85 A N 0.181 122.931 122.820 -0.117 0.000 1.940 85 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 85 A C 2.167 179.728 177.584 -0.037 0.000 1.176 85 A CA 2.188 54.190 52.037 -0.058 0.000 0.631 85 A CB -0.522 18.450 19.000 -0.047 0.000 0.814 85 A HN 0.448 nan 8.150 nan 0.000 0.446 86 L N -0.235 120.959 121.223 -0.048 0.000 2.027 86 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 86 L C 2.474 179.340 176.870 -0.008 0.000 1.074 86 L CA 2.298 57.121 54.840 -0.029 0.000 0.745 86 L CB -0.632 41.413 42.059 -0.024 0.000 0.898 86 L HN 0.484 nan 8.230 nan 0.000 0.433 87 R N -0.492 120.003 120.500 -0.009 0.000 2.096 87 R HA -0.211 4.128 4.340 -0.000 0.000 0.240 87 R C 1.820 178.134 176.300 0.023 0.000 1.139 87 R CA 2.157 58.270 56.100 0.022 0.000 0.952 87 R CB -0.440 29.881 30.300 0.035 0.000 0.854 87 R HN 0.423 nan 8.270 nan 0.000 0.436 88 D N -0.004 120.402 120.400 0.009 0.000 2.178 88 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 88 D C 1.677 178.007 176.300 0.050 0.000 0.974 88 D CA 1.409 55.424 54.000 0.025 0.000 0.841 88 D CB -0.173 40.635 40.800 0.014 0.000 0.953 88 D HN 0.421 nan 8.370 nan 0.000 0.478 89 A N 0.100 122.957 122.820 0.061 0.000 1.929 89 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 89 A C 2.445 180.077 177.584 0.080 0.000 1.176 89 A CA 0.911 53.014 52.037 0.110 0.000 0.628 89 A CB -0.758 18.293 19.000 0.086 0.000 0.816 89 A HN 0.326 nan 8.150 nan 0.000 0.444 90 C N -0.879 118.449 119.300 0.047 0.000 2.435 90 C HA 0.120 4.580 4.460 -0.000 0.000 0.279 90 C C 3.181 178.197 174.990 0.044 0.000 1.321 90 C CA 0.535 59.577 59.018 0.041 0.000 1.752 90 C CB -1.259 26.499 27.740 0.029 0.000 1.959 90 C HN 0.694 nan 8.230 nan 0.000 0.500 91 A N 0.196 123.042 122.820 0.044 0.000 2.125 91 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 91 A C 2.010 179.619 177.584 0.042 0.000 1.156 91 A CA 1.373 53.434 52.037 0.041 0.000 0.671 91 A CB -0.481 18.543 19.000 0.040 0.000 0.794 91 A HN 0.730 nan 8.150 nan 0.000 0.459 92 E N -0.569 119.662 120.200 0.051 0.000 2.371 92 E HA 0.080 4.430 4.350 -0.000 0.000 0.194 92 E C -0.240 176.389 176.600 0.049 0.000 1.012 92 E CA -0.301 56.128 56.400 0.049 0.000 0.860 92 E CB -0.094 29.643 29.700 0.062 0.000 0.811 92 E HN 0.599 nan 8.360 nan 0.000 0.502 93 L N 1.648 122.902 121.223 0.052 0.000 2.540 93 L HA -0.053 4.287 4.340 -0.000 0.000 0.276 93 L C 1.611 178.506 176.870 0.040 0.000 1.212 93 L CA -0.123 54.745 54.840 0.048 0.000 0.893 93 L CB 0.683 42.769 42.059 0.046 0.000 1.138 93 L HN 0.087 nan 8.230 nan 0.000 0.491 94 S N 1.362 117.086 115.700 0.039 0.000 2.483 94 S HA 0.184 4.654 4.470 -0.000 0.000 0.221 94 S C 0.857 175.480 174.600 0.039 0.000 1.030 94 S CA 0.083 58.305 58.200 0.036 0.000 0.925 94 S CB 0.235 63.455 63.200 0.032 0.000 0.795 94 S HN 0.661 nan 8.310 nan 0.000 0.511 95 A N 2.725 125.570 122.820 0.041 0.000 2.272 95 A HA 0.679 4.999 4.320 -0.000 0.000 0.275 95 A C -2.566 175.048 177.584 0.049 0.000 1.096 95 A CA -1.619 50.446 52.037 0.047 0.000 0.822 95 A CB -0.637 18.390 19.000 0.046 0.000 1.088 95 A HN 0.306 nan 8.150 nan 0.000 0.495 96 P HA 0.326 nan 4.420 nan 0.000 0.269 96 P C -0.994 176.328 177.300 0.037 0.000 1.209 96 P CA -0.006 63.130 63.100 0.060 0.000 0.776 96 P CB 0.395 32.166 31.700 0.119 0.000 0.876 97 L N 3.927 125.154 121.223 0.007 0.000 2.349 97 L HA 0.489 4.828 4.340 -0.000 0.000 0.278 97 L C -1.337 175.501 176.870 -0.055 0.000 0.996 97 L CA -0.275 54.558 54.840 -0.012 0.000 0.825 97 L CB 0.840 42.896 42.059 -0.005 0.000 1.243 97 L HN 0.139 nan 8.230 nan 0.000 0.412 98 I N 4.291 124.821 120.570 -0.067 0.000 2.382 98 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 98 I C 0.070 176.112 176.117 -0.125 0.000 1.002 98 I CA -0.376 60.851 61.300 -0.121 0.000 1.135 98 I CB 1.430 39.348 38.000 -0.136 0.000 1.288 98 I HN 0.719 nan 8.210 nan 0.000 0.448 99 E N 5.998 126.117 120.200 -0.135 0.000 2.223 99 E HA 0.401 4.751 4.350 -0.000 0.000 0.282 99 E C -1.361 175.079 176.600 -0.266 0.000 1.046 99 E CA -0.289 56.002 56.400 -0.182 0.000 0.857 99 E CB 1.173 30.812 29.700 -0.100 0.000 1.055 99 E HN 0.387 nan 8.360 nan 0.000 0.409 100 V N 5.918 125.583 119.914 -0.415 0.000 2.513 100 V HA 0.311 4.431 4.120 -0.000 0.000 0.299 100 V C -0.519 175.164 176.094 -0.686 0.000 1.035 100 V CA -0.715 61.298 62.300 -0.478 0.000 0.889 100 V CB 1.713 33.163 31.823 -0.621 0.000 0.988 100 V HN 0.704 nan 8.190 nan 0.000 0.440 101 H N 4.613 123.599 119.070 -0.139 0.000 2.589 101 H HA 0.471 5.027 4.556 -0.000 0.000 0.351 101 H C 0.627 175.942 175.328 -0.022 0.000 1.074 101 H CA -0.516 55.502 56.048 -0.051 0.000 1.203 101 H CB 2.494 32.253 29.762 -0.006 0.000 1.558 101 H HN 0.475 nan 8.280 nan 0.000 0.522 102 I N 1.200 121.873 120.570 0.172 0.000 2.233 102 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 102 I C 1.384 177.587 176.117 0.142 0.000 1.093 102 I CA 0.906 62.310 61.300 0.175 0.000 1.380 102 I CB 0.114 38.302 38.000 0.313 0.000 1.067 102 I HN 0.422 nan 8.210 nan 0.000 0.413 103 S N 0.889 116.682 115.700 0.155 0.000 2.632 103 S HA 0.128 4.598 4.470 -0.000 0.000 0.267 103 S C 0.179 174.795 174.600 0.026 0.000 1.276 103 S CA -0.717 57.497 58.200 0.022 0.000 0.998 103 S CB 1.010 64.141 63.200 -0.115 0.000 0.953 103 S HN 0.210 nan 8.310 nan 0.000 0.547 104 N N 1.532 120.224 118.700 -0.013 0.000 2.421 104 N HA 0.060 4.800 4.740 -0.000 0.000 0.260 104 N C 1.205 176.677 175.510 -0.063 0.000 1.173 104 N CA -0.247 52.802 53.050 -0.002 0.000 0.960 104 N CB 0.383 38.877 38.487 0.012 0.000 1.273 104 N HN 0.670 nan 8.380 nan 0.000 0.497 105 V N 1.439 121.267 119.914 -0.143 0.000 3.026 105 V HA -0.117 4.003 4.120 -0.000 0.000 0.265 105 V C 1.311 177.171 176.094 -0.390 0.000 1.121 105 V CA 1.282 63.402 62.300 -0.299 0.000 1.142 105 V CB -0.817 30.741 31.823 -0.443 0.000 0.730 105 V HN 0.613 nan 8.190 nan 0.000 0.503 106 H N 0.678 119.683 119.070 -0.108 0.000 2.553 106 H HA 0.472 5.028 4.556 -0.000 0.000 0.265 106 H C 1.899 177.168 175.328 -0.099 0.000 0.964 106 H CA 0.904 56.891 56.048 -0.102 0.000 1.156 106 H CB 0.493 30.211 29.762 -0.074 0.000 1.411 106 H HN 0.611 nan 8.280 nan 0.000 0.558 107 A N 0.921 123.735 122.820 -0.011 0.000 2.507 107 A HA 0.234 4.554 4.320 -0.000 0.000 0.270 107 A C 1.122 178.653 177.584 -0.088 0.000 1.318 107 A CA -0.282 51.731 52.037 -0.040 0.000 0.924 107 A CB 0.159 19.140 19.000 -0.032 0.000 1.061 107 A HN 0.169 nan 8.150 nan 0.000 0.516 108 R N -0.516 119.900 120.500 -0.140 0.000 3.361 108 R HA 0.453 4.793 4.340 -0.000 0.000 0.188 108 R C -0.794 175.358 176.300 -0.248 0.000 1.441 108 R CA -0.904 55.083 56.100 -0.189 0.000 0.810 108 R CB 0.057 30.224 30.300 -0.220 0.000 1.658 108 R HN 0.250 nan 8.270 nan 0.000 0.483 109 E N 1.374 121.334 120.200 -0.399 0.000 2.383 109 E HA -0.047 4.303 4.350 -0.000 0.000 0.264 109 E C 0.419 176.713 176.600 -0.509 0.000 1.050 109 E CA 0.047 56.151 56.400 -0.493 0.000 0.896 109 E CB 0.768 29.932 29.700 -0.894 0.000 0.982 109 E HN 0.364 nan 8.360 nan 0.000 0.424 110 E N 1.713 121.732 120.200 -0.302 0.000 2.097 110 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 110 E C 1.356 177.834 176.600 -0.202 0.000 1.000 110 E CA 1.599 57.889 56.400 -0.183 0.000 0.804 110 E CB -0.234 29.428 29.700 -0.063 0.000 0.740 110 E HN 0.668 nan 8.360 nan 0.000 0.454 111 F N -0.656 119.220 119.950 -0.123 0.000 2.451 111 F HA 0.100 4.627 4.527 -0.000 0.000 0.299 111 F C 1.664 177.252 175.800 -0.352 0.000 1.101 111 F CA 0.681 58.586 58.000 -0.160 0.000 1.436 111 F CB -0.440 38.492 39.000 -0.113 0.000 1.074 111 F HN -0.118 nan 8.300 nan 0.000 0.553 112 R N 0.532 120.594 120.500 -0.731 0.000 2.297 112 R HA 0.177 4.516 4.340 -0.000 0.000 0.197 112 R C 1.435 177.422 176.300 -0.523 0.000 0.943 112 R CA 0.134 55.723 56.100 -0.852 0.000 1.038 112 R CB -0.133 29.751 30.300 -0.694 0.000 0.957 112 R HN 0.348 nan 8.270 nan 0.000 0.484 113 R N -0.061 120.233 120.500 -0.344 0.000 2.317 113 R HA 0.062 4.402 4.340 -0.000 0.000 0.208 113 R C 0.258 176.535 176.300 -0.037 0.000 0.914 113 R CA 0.174 56.130 56.100 -0.240 0.000 1.060 113 R CB 0.129 30.401 30.300 -0.046 0.000 1.015 113 R HN 0.175 nan 8.270 nan 0.000 0.498 114 H N 0.241 119.252 119.070 -0.098 0.000 2.489 114 H HA 0.302 4.858 4.556 -0.000 0.000 0.343 114 H C -1.376 173.981 175.328 0.047 0.000 1.086 114 H CA -0.215 55.805 56.048 -0.046 0.000 1.198 114 H CB 2.005 31.708 29.762 -0.098 0.000 1.490 114 H HN -0.117 nan 8.280 nan 0.000 0.504 115 S N 4.218 119.462 115.700 -0.759 0.000 2.502 115 S HA 0.205 4.675 4.470 -0.000 0.000 0.304 115 S C 0.003 174.164 174.600 -0.731 0.000 1.097 115 S CA -0.592 57.312 58.200 -0.494 0.000 1.045 115 S CB 0.554 63.653 63.200 -0.168 0.000 1.019 115 S HN 0.592 nan 8.310 nan 0.000 0.481 116 Y N 3.649 123.783 120.300 -0.276 0.000 2.509 116 Y HA 0.145 4.695 4.550 -0.000 0.000 0.293 116 Y C 1.597 177.470 175.900 -0.044 0.000 1.133 116 Y CA 0.898 58.961 58.100 -0.062 0.000 1.283 116 Y CB -0.017 38.472 38.460 0.049 0.000 1.001 116 Y HN 0.596 nan 8.280 nan 0.000 0.555 117 L N -2.202 119.059 121.223 0.064 0.000 2.253 117 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 117 L C 2.276 179.158 176.870 0.020 0.000 1.078 117 L CA 0.560 55.430 54.840 0.051 0.000 0.805 117 L CB -0.469 41.610 42.059 0.033 0.000 0.963 117 L HN -0.043 nan 8.230 nan 0.000 0.459 118 S N 0.668 116.364 115.700 -0.007 0.000 2.387 118 S HA -0.123 4.347 4.470 -0.000 0.000 0.230 118 S C -0.553 174.049 174.600 0.003 0.000 1.035 118 S CA 1.549 59.747 58.200 -0.004 0.000 1.014 118 S CB -1.191 62.005 63.200 -0.008 0.000 0.836 118 S HN 0.317 nan 8.310 nan 0.000 0.466 119 P HA 0.017 nan 4.420 nan 0.000 0.222 119 P C 1.154 178.472 177.300 0.031 0.000 1.147 119 P CA 0.749 63.867 63.100 0.030 0.000 0.790 119 P CB -0.192 31.540 31.700 0.053 0.000 0.780 120 I N -5.938 114.652 120.570 0.033 0.000 4.018 120 I HA 0.396 4.566 4.170 -0.000 0.000 0.337 120 I C 0.855 176.980 176.117 0.013 0.000 1.327 120 I CA -0.596 60.721 61.300 0.028 0.000 1.100 120 I CB -0.485 37.539 38.000 0.040 0.000 1.025 120 I HN -0.280 nan 8.210 nan 0.000 0.396 121 A N 0.995 123.815 122.820 0.000 0.000 2.346 121 A HA 0.429 4.749 4.320 -0.000 0.000 0.252 121 A C 1.386 178.950 177.584 -0.034 0.000 1.089 121 A CA 0.360 52.384 52.037 -0.021 0.000 0.797 121 A CB 0.070 19.048 19.000 -0.036 0.000 1.047 121 A HN 0.319 nan 8.150 nan 0.000 0.494 122 T N 0.331 114.851 114.554 -0.056 0.000 2.737 122 T HA 0.284 4.633 4.350 -0.000 0.000 0.265 122 T C 0.975 175.596 174.700 -0.131 0.000 1.038 122 T CA 1.611 63.662 62.100 -0.082 0.000 1.144 122 T CB -0.222 68.583 68.868 -0.104 0.000 0.866 122 T HN 1.244 nan 8.240 nan 0.000 0.434 123 G N -0.538 108.159 108.800 -0.172 0.000 2.649 123 G HA2 0.552 4.512 3.960 -0.000 0.000 0.290 123 G HA3 0.552 4.512 3.960 -0.000 0.000 0.290 123 G C -2.106 172.706 174.900 -0.148 0.000 1.426 123 G CA -0.602 44.385 45.100 -0.188 0.000 0.794 123 G HN 0.143 nan 8.290 nan 0.000 0.483 124 V N 0.283 120.129 119.914 -0.113 0.000 2.686 124 V HA 0.598 4.718 4.120 -0.000 0.000 0.306 124 V C -0.672 175.390 176.094 -0.054 0.000 1.065 124 V CA -0.537 61.727 62.300 -0.062 0.000 0.894 124 V CB 1.771 33.600 31.823 0.010 0.000 1.004 124 V HN 0.678 nan 8.190 nan 0.000 0.424 125 I N 4.806 125.341 120.570 -0.057 0.000 2.447 125 I HA 0.698 4.868 4.170 -0.000 0.000 0.287 125 I C -0.693 175.426 176.117 0.003 0.000 1.023 125 I CA -0.895 60.379 61.300 -0.043 0.000 1.083 125 I CB 2.097 40.044 38.000 -0.087 0.000 1.245 125 I HN 0.558 nan 8.210 nan 0.000 0.434 126 V N 2.835 122.779 119.914 0.050 0.000 2.876 126 V HA 0.910 5.030 4.120 -0.000 0.000 0.312 126 V C 0.546 176.677 176.094 0.062 0.000 1.085 126 V CA 0.243 62.600 62.300 0.094 0.000 0.945 126 V CB 1.537 33.445 31.823 0.142 0.000 1.017 126 V HN 1.038 nan 8.190 nan 0.000 0.428 127 G N 3.103 111.939 108.800 0.061 0.000 2.168 127 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.263 127 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.263 127 G C 0.289 175.207 174.900 0.030 0.000 0.977 127 G CA 0.592 45.716 45.100 0.039 0.000 0.659 127 G HN 1.218 nan 8.290 nan 0.000 0.533 128 L N 0.597 121.837 121.223 0.028 0.000 2.685 128 L HA 0.441 4.781 4.340 -0.000 0.000 0.233 128 L C 1.877 178.771 176.870 0.040 0.000 1.173 128 L CA 0.197 55.052 54.840 0.025 0.000 0.961 128 L CB -0.564 41.504 42.059 0.016 0.000 1.217 128 L HN 0.850 nan 8.230 nan 0.000 0.478 129 G N 1.003 109.835 108.800 0.054 0.000 2.575 129 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.267 129 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.267 129 G C 0.539 175.516 174.900 0.128 0.000 1.264 129 G CA 0.261 45.413 45.100 0.087 0.000 0.935 129 G HN 0.117 nan 8.290 nan 0.000 0.568 130 I N 1.016 121.682 120.570 0.159 0.000 2.493 130 I HA -0.102 4.068 4.170 -0.000 0.000 0.254 130 I C 2.869 179.122 176.117 0.226 0.000 1.160 130 I CA 1.883 63.329 61.300 0.244 0.000 1.445 130 I CB -0.135 37.947 38.000 0.137 0.000 1.086 130 I HN 0.447 nan 8.210 nan 0.000 0.433 131 Q N 0.092 119.966 119.800 0.123 0.000 2.234 131 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 131 Q C 2.374 178.425 176.000 0.084 0.000 0.980 131 Q CA 1.414 57.272 55.803 0.092 0.000 0.869 131 Q CB -1.039 27.732 28.738 0.056 0.000 0.912 131 Q HN 0.590 nan 8.270 nan 0.000 0.436 132 G N -0.157 108.673 108.800 0.051 0.000 2.505 132 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 132 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 132 G C 1.124 175.997 174.900 -0.044 0.000 1.145 132 G CA 1.007 46.088 45.100 -0.032 0.000 0.761 132 G HN 0.377 nan 8.290 nan 0.000 0.571 133 Y N 0.589 120.885 120.300 -0.006 0.000 2.128 133 Y HA -0.060 4.490 4.550 0.000 0.000 0.284 133 Y C 2.884 178.781 175.900 -0.005 0.000 1.154 133 Y CA 1.044 59.136 58.100 -0.015 0.000 1.149 133 Y CB -0.399 38.045 38.460 -0.027 0.000 0.976 133 Y HN 0.069 nan 8.280 nan 0.000 0.505 134 L N -0.580 120.744 121.223 0.167 0.000 2.083 134 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 134 L C 2.188 179.104 176.870 0.078 0.000 1.083 134 L CA 1.309 56.206 54.840 0.095 0.000 0.752 134 L CB -0.807 41.294 42.059 0.070 0.000 0.899 134 L HN 0.322 nan 8.230 nan 0.000 0.433 135 L N -0.307 120.956 121.223 0.068 0.000 2.109 135 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 135 L C 2.904 179.822 176.870 0.079 0.000 1.086 135 L CA 0.882 55.760 54.840 0.063 0.000 0.760 135 L CB -0.690 41.394 42.059 0.042 0.000 0.910 135 L HN 0.203 nan 8.230 nan 0.000 0.437 136 A N 0.264 123.116 122.820 0.053 0.000 1.933 136 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 136 A C 2.269 179.925 177.584 0.119 0.000 1.175 136 A CA 1.342 53.412 52.037 0.056 0.000 0.628 136 A CB -0.645 18.350 19.000 -0.008 0.000 0.814 136 A HN 0.350 nan 8.150 nan 0.000 0.444 137 L N -1.224 120.059 121.223 0.101 0.000 2.083 137 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 137 L C 2.805 179.735 176.870 0.100 0.000 1.083 137 L CA 1.716 56.612 54.840 0.093 0.000 0.752 137 L CB -0.369 41.730 42.059 0.067 0.000 0.899 137 L HN 0.477 nan 8.230 nan 0.000 0.433 138 R N -0.935 119.628 120.500 0.105 0.000 2.090 138 R HA -0.210 4.130 4.340 -0.000 0.000 0.228 138 R C 2.431 178.802 176.300 0.119 0.000 1.110 138 R CA 1.156 57.310 56.100 0.090 0.000 0.973 138 R CB -0.340 30.006 30.300 0.077 0.000 0.869 138 R HN 0.258 nan 8.270 nan 0.000 0.440 139 Y N 1.321 121.655 120.300 0.058 0.000 2.097 139 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 139 Y C 1.799 177.779 175.900 0.133 0.000 1.152 139 Y CA 1.993 60.147 58.100 0.089 0.000 1.136 139 Y CB -0.302 38.158 38.460 0.001 0.000 0.975 139 Y HN 0.026 nan 8.280 nan 0.000 0.498 140 L N -0.224 121.103 121.223 0.174 0.000 2.083 140 L HA -0.216 4.123 4.340 -0.000 0.000 0.209 140 L C 2.772 179.651 176.870 0.016 0.000 1.083 140 L CA 1.087 55.980 54.840 0.089 0.000 0.752 140 L CB -0.978 41.159 42.059 0.130 0.000 0.899 140 L HN 0.377 nan 8.230 nan 0.000 0.433 141 A N -0.525 122.304 122.820 0.016 0.000 1.969 141 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 141 A C 2.165 179.721 177.584 -0.047 0.000 1.169 141 A CA 1.220 53.253 52.037 -0.007 0.000 0.635 141 A CB -0.213 18.789 19.000 0.004 0.000 0.810 141 A HN 0.332 nan 8.150 nan 0.000 0.445 142 E N -0.516 119.640 120.200 -0.073 0.000 2.371 142 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 142 E C 0.021 176.429 176.600 -0.320 0.000 1.012 142 E CA 0.566 56.869 56.400 -0.163 0.000 0.860 142 E CB -0.165 29.447 29.700 -0.147 0.000 0.811 142 E HN 0.787 nan 8.360 nan 0.000 0.502 143 H N -0.328 118.566 119.070 -0.292 0.000 2.579 143 H HA 0.169 4.725 4.556 -0.000 0.000 0.289 143 H C -0.029 175.221 175.328 -0.129 0.000 1.270 143 H CA -0.355 55.533 56.048 -0.267 0.000 1.060 143 H CB -0.117 29.361 29.762 -0.473 0.000 1.554 143 H HN -0.122 nan 8.280 nan 0.000 0.515 144 V N 0.000 119.878 119.914 -0.060 0.000 2.409 144 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 144 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 144 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556