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 2bfl_1_A DATA FIRST_RESID 33 DATA SEQUENCE TVIKNETGTI SISXQLNKNV WVHTELGXXX XXXAVPSNGL VLNTSKGLVL DATA SEQUENCE VDSSWDDKLT KELIEMVEXK KFQKRXVTDV IITHAHADCI GGIKTLKERX DATA SEQUENCE GIKAHSTALT AELAKKNGXX XXXXXXXXXX XXXXYEEPLG DLQTVTNLKF DATA SEQUENCE GNMKVETFYP GKGHTEDNIV VWLXXXPQYX XXNILVGGCL VKSTSAKDLG DATA SEQUENCE NVADAYVNEW STSIENVLKR YRNINAVVPG HGEXXXXXXX XXXXVGDKGL DATA SEQUENCE LLHTLDLLK 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.743 174.700 0.071 0.000 1.109 33 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 33 T CB 0.000 68.892 68.868 0.041 0.000 0.612 34 V N 3.856 123.844 119.914 0.124 0.000 2.588 34 V HA 0.710 4.829 4.120 -0.000 0.000 0.304 34 V C -0.872 175.316 176.094 0.156 0.000 1.042 34 V CA -0.792 61.604 62.300 0.160 0.000 0.877 34 V CB 1.751 33.628 31.823 0.090 0.000 0.996 34 V HN 0.789 nan 8.190 nan 0.000 0.425 35 I N 4.637 125.310 120.570 0.173 0.000 2.465 35 I HA 0.579 4.749 4.170 -0.000 0.000 0.291 35 I C -0.014 176.143 176.117 0.065 0.000 1.014 35 I CA -0.261 61.091 61.300 0.086 0.000 1.093 35 I CB 1.911 39.926 38.000 0.025 0.000 1.267 35 I HN 0.515 nan 8.210 nan 0.000 0.431 36 K N 3.754 124.178 120.400 0.040 0.000 2.400 36 K HA 0.539 4.858 4.320 -0.000 0.000 0.246 36 K C -0.951 175.659 176.600 0.018 0.000 0.995 36 K CA -1.114 55.196 56.287 0.037 0.000 0.840 36 K CB 1.828 34.352 32.500 0.040 0.000 1.293 36 K HN 0.658 nan 8.250 nan 0.000 0.445 37 N N 0.593 119.305 118.700 0.020 0.000 2.508 37 N HA 0.043 4.782 4.740 -0.000 0.000 0.285 37 N C 0.202 175.719 175.510 0.011 0.000 1.144 37 N CA -0.248 52.808 53.050 0.010 0.000 0.978 37 N CB 0.841 39.335 38.487 0.012 0.000 1.180 37 N HN 0.432 nan 8.380 nan 0.000 0.484 38 E N 0.299 120.502 120.200 0.005 0.000 2.169 38 E HA -0.205 4.145 4.350 -0.000 0.000 0.202 38 E C 1.150 177.755 176.600 0.008 0.000 1.016 38 E CA 2.494 58.897 56.400 0.005 0.000 0.817 38 E CB -0.863 28.838 29.700 0.001 0.000 0.736 38 E HN 0.814 nan 8.360 nan 0.000 0.462 39 T N -1.650 112.910 114.554 0.010 0.000 3.023 39 T HA 0.160 4.510 4.350 -0.000 0.000 0.266 39 T C 1.623 176.333 174.700 0.016 0.000 1.093 39 T CA 0.813 62.919 62.100 0.011 0.000 1.129 39 T CB -0.107 68.767 68.868 0.010 0.000 0.899 39 T HN 0.436 nan 8.240 nan 0.000 0.491 40 G N 1.480 110.294 108.800 0.022 0.000 2.176 40 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.253 40 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.253 40 G C 1.031 175.956 174.900 0.041 0.000 0.979 40 G CA 0.897 46.016 45.100 0.031 0.000 0.641 40 G HN 0.699 nan 8.290 nan 0.000 0.530 41 T N -1.567 113.011 114.554 0.041 0.000 3.113 41 T HA 0.545 4.895 4.350 -0.000 0.000 0.256 41 T C 0.861 175.612 174.700 0.085 0.000 1.131 41 T CA 0.958 63.090 62.100 0.055 0.000 1.074 41 T CB 0.312 69.205 68.868 0.041 0.000 0.944 41 T HN 0.599 nan 8.240 nan 0.000 0.516 42 I N 1.893 122.509 120.570 0.077 0.000 2.534 42 I HA 0.459 4.628 4.170 -0.000 0.000 0.288 42 I C -0.727 175.441 176.117 0.086 0.000 1.077 42 I CA -0.895 60.461 61.300 0.092 0.000 1.051 42 I CB 2.381 40.422 38.000 0.069 0.000 1.234 42 I HN 0.214 nan 8.210 nan 0.000 0.425 43 S N 6.447 122.215 115.700 0.114 0.000 2.595 43 S HA 0.820 5.290 4.470 -0.000 0.000 0.281 43 S C -0.969 173.726 174.600 0.158 0.000 1.117 43 S CA -0.773 57.496 58.200 0.115 0.000 0.873 43 S CB 2.380 65.644 63.200 0.107 0.000 1.108 43 S HN 0.467 nan 8.310 nan 0.000 0.477 44 I N 1.875 122.555 120.570 0.182 0.000 2.478 44 I HA 0.454 4.624 4.170 -0.000 0.000 0.287 44 I C -0.360 176.001 176.117 0.406 0.000 1.042 44 I CA -0.322 61.148 61.300 0.285 0.000 1.067 44 I CB 2.260 40.391 38.000 0.218 0.000 1.233 44 I HN 0.687 nan 8.210 nan 0.000 0.431 48 L N 2.281 123.231 121.223 -0.454 0.000 2.286 48 L HA 0.265 4.605 4.340 -0.000 0.000 0.203 48 L C 0.332 177.026 176.870 -0.294 0.000 1.068 48 L CA 1.089 55.755 54.840 -0.290 0.000 0.811 48 L CB 0.212 42.130 42.059 -0.235 0.000 0.989 48 L HN 0.796 nan 8.230 nan 0.000 0.467 49 N N -4.062 114.422 118.700 -0.360 0.000 3.364 49 N HA 0.126 4.865 4.740 -0.000 0.000 0.294 49 N C 0.097 175.461 175.510 -0.242 0.000 1.562 49 N CA -0.757 52.134 53.050 -0.265 0.000 0.862 49 N CB 0.452 38.793 38.487 -0.244 0.000 1.691 49 N HN -0.415 nan 8.380 nan 0.000 0.572 50 K N -0.113 120.232 120.400 -0.091 0.000 2.030 50 K HA -0.146 4.173 4.320 -0.000 0.000 0.222 50 K C 0.134 176.776 176.600 0.071 0.000 1.056 50 K CA 1.912 58.205 56.287 0.009 0.000 0.957 50 K CB -0.748 31.799 32.500 0.079 0.000 0.727 50 K HN 0.608 nan 8.250 nan 0.000 0.452 51 N N -0.071 118.654 118.700 0.042 0.000 2.204 51 N HA 0.072 4.812 4.740 -0.000 0.000 0.219 51 N C -0.788 174.748 175.510 0.045 0.000 1.151 51 N CA 0.045 53.151 53.050 0.093 0.000 0.867 51 N CB 1.208 39.749 38.487 0.089 0.000 1.043 51 N HN -0.116 nan 8.380 nan 0.000 0.516 52 V N 1.226 121.086 119.914 -0.090 0.000 2.444 52 V HA 0.465 4.585 4.120 -0.000 0.000 0.294 52 V C -0.990 175.070 176.094 -0.055 0.000 1.022 52 V CA -0.747 61.486 62.300 -0.111 0.000 0.850 52 V CB 1.333 32.912 31.823 -0.407 0.000 0.992 52 V HN 0.062 nan 8.190 nan 0.000 0.426 53 W N 2.653 123.901 121.300 -0.088 0.000 2.882 53 W HA 0.770 5.429 4.660 -0.001 0.000 0.345 53 W C -0.678 175.827 176.519 -0.022 0.000 1.125 53 W CA -0.871 56.465 57.345 -0.015 0.000 1.167 53 W CB 1.799 31.309 29.460 0.084 0.000 1.431 53 W HN 0.264 nan 8.180 nan 0.000 0.543 54 V N 2.133 122.180 119.914 0.222 0.000 2.398 54 V HA 0.308 4.428 4.120 -0.000 0.000 0.286 54 V C -0.436 175.755 176.094 0.162 0.000 1.026 54 V CA -0.901 61.453 62.300 0.089 0.000 0.868 54 V CB 0.791 32.622 31.823 0.014 0.000 0.982 54 V HN 0.579 nan 8.190 nan 0.000 0.443 55 H N 1.204 120.332 119.070 0.096 0.000 2.457 55 H HA 0.824 5.380 4.556 -0.001 0.000 0.335 55 H C -0.625 174.746 175.328 0.071 0.000 1.115 55 H CA -0.654 55.446 56.048 0.088 0.000 1.219 55 H CB 1.575 31.372 29.762 0.058 0.000 1.471 55 H HN 0.475 nan 8.280 nan 0.000 0.491 56 T N 3.571 118.259 114.554 0.222 0.000 2.881 56 T HA 0.386 4.736 4.350 -0.000 0.000 0.290 56 T C -0.857 173.979 174.700 0.228 0.000 1.000 56 T CA -0.857 61.352 62.100 0.182 0.000 0.978 56 T CB 1.341 70.289 68.868 0.134 0.000 0.997 56 T HN 0.697 nan 8.240 nan 0.000 0.443 57 E N 1.787 122.155 120.200 0.280 0.000 2.266 57 E HA 0.589 4.939 4.350 -0.000 0.000 0.268 57 E C -0.899 175.935 176.600 0.390 0.000 0.879 57 E CA -0.681 55.903 56.400 0.307 0.000 0.762 57 E CB 1.760 31.668 29.700 0.348 0.000 1.199 57 E HN 0.432 nan 8.360 nan 0.000 0.422 58 L N 2.065 123.428 121.223 0.232 0.000 2.275 58 L HA 0.657 4.997 4.340 -0.000 0.000 0.288 58 L C 0.715 177.518 176.870 -0.111 0.000 1.046 58 L CA -0.640 54.266 54.840 0.110 0.000 0.805 58 L CB 1.244 43.330 42.059 0.044 0.000 1.193 58 L HN 0.602 nan 8.230 nan 0.000 0.426 67 V N 3.321 123.152 119.914 -0.138 0.000 2.488 67 V HA 0.586 4.706 4.120 -0.000 0.000 0.293 67 V C -2.389 173.803 176.094 0.163 0.000 1.027 67 V CA -1.227 61.043 62.300 -0.049 0.000 0.862 67 V CB 1.960 33.698 31.823 -0.140 0.000 1.008 67 V HN 0.811 nan 8.190 nan 0.000 0.428 68 P HA 0.343 nan 4.420 nan 0.000 0.277 68 P C -0.609 177.073 177.300 0.637 0.000 1.240 68 P CA -0.185 63.142 63.100 0.378 0.000 0.798 68 P CB 1.832 33.675 31.700 0.238 0.000 0.979 69 S N 1.501 117.507 115.700 0.510 0.000 2.572 69 S HA 0.413 4.883 4.470 -0.000 0.000 0.274 69 S C -0.834 173.790 174.600 0.040 0.000 1.150 69 S CA -0.740 57.618 58.200 0.264 0.000 0.944 69 S CB 0.433 63.613 63.200 -0.033 0.000 1.071 69 S HN 0.321 nan 8.310 nan 0.000 0.479 70 N N 1.603 120.229 118.700 -0.123 0.000 2.472 70 N HA 0.804 5.543 4.740 -0.000 0.000 0.289 70 N C 0.101 175.392 175.510 -0.365 0.000 1.156 70 N CA -0.350 52.583 53.050 -0.195 0.000 0.940 70 N CB 1.702 40.102 38.487 -0.144 0.000 1.200 70 N HN 0.837 nan 8.380 nan 0.000 0.511 71 G N -0.624 107.772 108.800 -0.673 0.000 2.600 71 G HA2 0.591 4.551 3.960 -0.000 0.000 0.293 71 G HA3 0.591 4.551 3.960 -0.000 0.000 0.293 71 G C -1.664 172.848 174.900 -0.647 0.000 1.408 71 G CA -0.543 44.085 45.100 -0.786 0.000 0.782 71 G HN 0.319 nan 8.290 nan 0.000 0.482 72 L N -0.388 120.704 121.223 -0.220 0.000 2.323 72 L HA 0.748 5.088 4.340 -0.000 0.000 0.265 72 L C -0.657 176.315 176.870 0.170 0.000 1.012 72 L CA -1.242 53.592 54.840 -0.010 0.000 0.820 72 L CB 2.373 44.415 42.059 -0.028 0.000 1.334 72 L HN 0.275 nan 8.230 nan 0.000 0.427 73 V N 3.364 123.367 119.914 0.150 0.000 2.407 73 V HA 0.417 4.537 4.120 -0.000 0.000 0.291 73 V C -0.297 175.779 176.094 -0.030 0.000 1.018 73 V CA -0.400 61.933 62.300 0.055 0.000 0.842 73 V CB 1.827 33.680 31.823 0.050 0.000 0.996 73 V HN 0.462 nan 8.190 nan 0.000 0.426 74 L N 4.156 125.305 121.223 -0.123 0.000 2.287 74 L HA 0.540 4.880 4.340 -0.000 0.000 0.287 74 L C -0.050 176.676 176.870 -0.241 0.000 1.022 74 L CA -0.475 54.287 54.840 -0.130 0.000 0.814 74 L CB 1.502 43.503 42.059 -0.097 0.000 1.217 74 L HN 0.547 nan 8.230 nan 0.000 0.420 75 N N 2.486 121.024 118.700 -0.270 0.000 2.437 75 N HA 0.230 4.969 4.740 -0.000 0.000 0.243 75 N C -0.364 175.061 175.510 -0.141 0.000 1.041 75 N CA -0.178 52.646 53.050 -0.378 0.000 0.940 75 N CB 0.930 39.094 38.487 -0.539 0.000 1.133 75 N HN 0.703 nan 8.380 nan 0.000 0.506 76 T N -0.387 114.103 114.554 -0.107 0.000 2.949 76 T HA 0.323 4.672 4.350 -0.000 0.000 0.287 76 T C 1.235 175.937 174.700 0.002 0.000 1.034 76 T CA -0.356 61.739 62.100 -0.009 0.000 1.018 76 T CB 0.794 69.691 68.868 0.048 0.000 1.135 76 T HN 0.322 nan 8.240 nan 0.000 0.532 77 S N -0.119 115.601 115.700 0.033 0.000 2.547 77 S HA 0.043 4.513 4.470 -0.000 0.000 0.235 77 S C 0.995 175.615 174.600 0.033 0.000 0.980 77 S CA 0.273 58.493 58.200 0.033 0.000 0.941 77 S CB -0.536 62.686 63.200 0.037 0.000 0.763 77 S HN 0.778 nan 8.310 nan 0.000 0.532 78 K N 1.014 121.438 120.400 0.042 0.000 2.564 78 K HA 0.473 4.793 4.320 -0.000 0.000 0.205 78 K C 0.439 177.056 176.600 0.029 0.000 1.053 78 K CA 0.092 56.407 56.287 0.046 0.000 1.072 78 K CB 0.993 33.538 32.500 0.076 0.000 0.822 78 K HN 0.447 nan 8.250 nan 0.000 0.497 79 G N 0.886 109.683 108.800 -0.006 0.000 2.354 79 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.582 79 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.582 79 G C -1.581 173.253 174.900 -0.110 0.000 1.316 79 G CA -1.173 43.901 45.100 -0.043 0.000 0.995 79 G HN 0.020 nan 8.290 nan 0.000 0.573 80 L N -0.278 120.858 121.223 -0.144 0.000 2.325 80 L HA 0.727 5.067 4.340 -0.000 0.000 0.279 80 L C 0.144 176.870 176.870 -0.239 0.000 1.054 80 L CA -1.143 53.566 54.840 -0.218 0.000 0.804 80 L CB 1.693 43.627 42.059 -0.208 0.000 1.200 80 L HN 0.432 nan 8.230 nan 0.000 0.436 81 V N 4.272 124.013 119.914 -0.289 0.000 2.588 81 V HA 0.478 4.598 4.120 -0.000 0.000 0.304 81 V C -0.099 175.866 176.094 -0.214 0.000 1.042 81 V CA -0.476 61.609 62.300 -0.358 0.000 0.877 81 V CB 2.113 33.532 31.823 -0.674 0.000 0.996 81 V HN 0.512 nan 8.190 nan 0.000 0.425 82 L N 4.372 125.507 121.223 -0.146 0.000 2.334 82 L HA 0.682 5.022 4.340 -0.000 0.000 0.273 82 L C -0.675 176.194 176.870 -0.001 0.000 1.013 82 L CA -1.019 53.796 54.840 -0.041 0.000 0.816 82 L CB 2.201 44.236 42.059 -0.040 0.000 1.278 82 L HN 0.316 nan 8.230 nan 0.000 0.431 83 V N 1.888 121.837 119.914 0.058 0.000 2.311 83 V HA 0.342 4.462 4.120 -0.000 0.000 0.275 83 V C -0.716 175.424 176.094 0.077 0.000 1.022 83 V CA -0.345 61.979 62.300 0.040 0.000 0.830 83 V CB 0.752 32.581 31.823 0.010 0.000 1.012 83 V HN 0.809 nan 8.190 nan 0.000 0.452 84 D N 2.398 122.826 120.400 0.046 0.000 10.730 84 D HA -0.138 4.502 4.640 -0.000 0.000 0.336 84 D C 0.358 176.699 176.300 0.069 0.000 3.136 84 D CA 1.042 55.054 54.000 0.020 0.000 2.711 84 D CB 0.053 40.837 40.800 -0.026 0.000 1.218 84 D HN 0.770 nan 8.370 nan 0.000 0.943 85 S N 0.257 115.939 115.700 -0.029 0.000 2.666 85 S HA 0.750 5.220 4.470 -0.000 0.000 0.230 85 S C 0.500 175.073 174.600 -0.044 0.000 1.146 85 S CA 0.408 58.572 58.200 -0.060 0.000 1.162 85 S CB 1.689 64.834 63.200 -0.090 0.000 1.085 85 S HN 0.593 nan 8.310 nan 0.000 0.514 86 S N -1.852 113.806 115.700 -0.069 0.000 2.811 86 S HA 0.455 4.925 4.470 -0.000 0.000 0.311 86 S C 0.167 174.737 174.600 -0.051 0.000 1.152 86 S CA -0.722 57.447 58.200 -0.051 0.000 0.864 86 S CB 0.009 63.246 63.200 0.061 0.000 1.226 86 S HN 0.681 nan 8.310 nan 0.000 0.541 87 W N 1.792 123.118 121.300 0.043 0.000 2.321 87 W HA -0.066 4.594 4.660 -0.000 0.000 0.306 87 W C 0.806 177.353 176.519 0.047 0.000 1.217 87 W CA 1.572 58.947 57.345 0.049 0.000 1.257 87 W CB -0.261 29.236 29.460 0.062 0.000 1.145 87 W HN 0.782 nan 8.180 nan 0.000 0.509 88 D N -4.173 116.387 120.400 0.266 0.000 2.812 88 D HA 0.078 4.717 4.640 -0.000 0.000 0.318 88 D C 0.371 176.736 176.300 0.109 0.000 1.234 88 D CA -0.553 53.554 54.000 0.178 0.000 0.989 88 D CB 0.134 41.035 40.800 0.169 0.000 1.442 88 D HN -0.316 nan 8.370 nan 0.000 0.537 89 D N -0.660 119.793 120.400 0.089 0.000 2.183 89 D HA -0.120 4.520 4.640 -0.000 0.000 0.203 89 D C 1.516 177.842 176.300 0.044 0.000 0.969 89 D CA 0.921 54.954 54.000 0.056 0.000 0.842 89 D CB 0.175 41.006 40.800 0.052 0.000 0.957 89 D HN 0.423 nan 8.370 nan 0.000 0.484 90 K N 0.928 121.360 120.400 0.053 0.000 2.002 90 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 90 K C 2.340 178.965 176.600 0.042 0.000 1.048 90 K CA 0.740 57.051 56.287 0.041 0.000 0.930 90 K CB -0.150 32.374 32.500 0.041 0.000 0.714 90 K HN 0.057 nan 8.250 nan 0.000 0.438 91 L N 0.594 121.858 121.223 0.068 0.000 2.083 91 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 91 L C 2.485 179.380 176.870 0.042 0.000 1.083 91 L CA 1.483 56.369 54.840 0.077 0.000 0.752 91 L CB -0.542 41.607 42.059 0.150 0.000 0.899 91 L HN 0.306 nan 8.230 nan 0.000 0.433 92 T N -0.654 113.919 114.554 0.032 0.000 2.746 92 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 92 T C 1.921 176.604 174.700 -0.029 0.000 1.039 92 T CA 1.515 63.606 62.100 -0.015 0.000 1.142 92 T CB -0.085 68.774 68.868 -0.015 0.000 0.866 92 T HN 0.237 nan 8.240 nan 0.000 0.444 93 K N 0.913 121.307 120.400 -0.010 0.000 2.057 93 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 93 K C 2.312 178.900 176.600 -0.020 0.000 1.049 93 K CA 1.399 57.676 56.287 -0.015 0.000 0.931 93 K CB -0.045 32.453 32.500 -0.004 0.000 0.714 93 K HN 0.345 nan 8.250 nan 0.000 0.440 94 E N 0.304 120.498 120.200 -0.010 0.000 2.058 94 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 94 E C 2.005 178.588 176.600 -0.028 0.000 0.997 94 E CA 1.218 57.611 56.400 -0.012 0.000 0.801 94 E CB -0.091 29.611 29.700 0.005 0.000 0.746 94 E HN 0.221 nan 8.360 nan 0.000 0.450 95 L N 1.110 122.309 121.223 -0.041 0.000 2.012 95 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 95 L C 2.038 178.853 176.870 -0.092 0.000 1.073 95 L CA 1.669 56.460 54.840 -0.081 0.000 0.748 95 L CB -0.393 41.577 42.059 -0.149 0.000 0.891 95 L HN 0.158 nan 8.230 nan 0.000 0.431 96 I N -0.401 120.118 120.570 -0.086 0.000 2.163 96 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 96 I C 2.449 178.535 176.117 -0.051 0.000 1.085 96 I CA 1.723 62.979 61.300 -0.074 0.000 1.347 96 I CB -0.465 37.497 38.000 -0.063 0.000 1.044 96 I HN 0.382 nan 8.210 nan 0.000 0.408 97 E N 0.385 120.559 120.200 -0.043 0.000 2.110 97 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 97 E C 2.199 178.771 176.600 -0.045 0.000 0.988 97 E CA 1.391 57.769 56.400 -0.037 0.000 0.804 97 E CB -0.176 29.506 29.700 -0.029 0.000 0.745 97 E HN 0.480 nan 8.360 nan 0.000 0.458 98 M N 1.042 120.611 119.600 -0.051 0.000 2.086 98 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 98 M C 2.447 178.692 176.300 -0.091 0.000 1.067 98 M CA 1.591 56.850 55.300 -0.068 0.000 1.116 98 M CB 0.007 32.572 32.600 -0.059 0.000 1.348 98 M HN 0.159 nan 8.290 nan 0.000 0.407 99 V N -1.845 118.035 119.914 -0.057 0.000 2.453 99 V HA -0.037 4.083 4.120 -0.000 0.000 0.247 99 V C 0.933 177.072 176.094 0.075 0.000 1.048 99 V CA 0.792 63.101 62.300 0.016 0.000 1.049 99 V CB -1.112 30.747 31.823 0.060 0.000 0.672 99 V HN 0.421 nan 8.190 nan 0.000 0.457 103 K N 0.247 120.500 120.400 -0.245 0.000 2.025 103 K HA -0.008 4.311 4.320 -0.000 0.000 0.207 103 K C 1.153 177.431 176.600 -0.535 0.000 1.049 103 K CA 1.959 57.959 56.287 -0.477 0.000 0.933 103 K CB -0.091 31.922 32.500 -0.812 0.000 0.714 103 K HN 0.131 nan 8.250 nan 0.000 0.438 104 F N 1.289 121.150 119.950 -0.148 0.000 2.776 104 F HA 0.164 4.691 4.527 0.001 0.000 0.300 104 F C 0.190 175.947 175.800 -0.072 0.000 1.116 104 F CA 0.026 57.956 58.000 -0.116 0.000 1.375 104 F CB 0.286 39.200 39.000 -0.143 0.000 1.109 104 F HN 0.035 nan 8.300 nan 0.000 0.585 105 Q N 1.036 120.869 119.800 0.055 0.000 2.451 105 Q HA -0.227 4.113 4.340 -0.000 0.000 0.305 105 Q C -0.515 175.514 176.000 0.047 0.000 1.345 105 Q CA 0.931 56.752 55.803 0.030 0.000 0.854 105 Q CB -1.701 27.045 28.738 0.013 0.000 1.162 105 Q HN 0.504 nan 8.270 nan 0.000 0.440 106 K N -0.492 119.942 120.400 0.056 0.000 2.495 106 K HA 0.596 4.915 4.320 -0.000 0.000 0.268 106 K C 0.036 176.642 176.600 0.010 0.000 1.008 106 K CA -0.973 55.333 56.287 0.031 0.000 0.882 106 K CB 2.343 34.858 32.500 0.026 0.000 1.443 106 K HN 0.132 nan 8.250 nan 0.000 0.447 110 T N -0.475 114.031 114.554 -0.080 0.000 3.039 110 T HA 0.270 4.619 4.350 -0.000 0.000 0.250 110 T C 0.242 174.920 174.700 -0.037 0.000 1.052 110 T CA 0.910 62.984 62.100 -0.043 0.000 1.125 110 T CB 0.378 69.239 68.868 -0.012 0.000 0.908 110 T HN 0.594 nan 8.240 nan 0.000 0.473 111 D N -0.491 119.852 120.400 -0.096 0.000 2.596 111 D HA 0.690 5.330 4.640 -0.000 0.000 0.234 111 D C -1.672 174.590 176.300 -0.063 0.000 1.181 111 D CA -0.544 53.439 54.000 -0.029 0.000 0.856 111 D CB 2.702 43.533 40.800 0.051 0.000 1.498 111 D HN 0.077 nan 8.370 nan 0.000 0.446 112 V N 1.350 121.282 119.914 0.031 0.000 2.686 112 V HA 0.435 4.555 4.120 -0.000 0.000 0.306 112 V C -0.690 175.464 176.094 0.100 0.000 1.065 112 V CA -0.685 61.623 62.300 0.013 0.000 0.894 112 V CB 1.887 33.694 31.823 -0.027 0.000 1.004 112 V HN 0.481 nan 8.190 nan 0.000 0.424 113 I N 5.372 125.987 120.570 0.076 0.000 2.312 113 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 113 I C -0.600 175.548 176.117 0.051 0.000 1.008 113 I CA -0.516 60.847 61.300 0.104 0.000 1.226 113 I CB 1.347 39.402 38.000 0.091 0.000 1.371 113 I HN 0.340 nan 8.210 nan 0.000 0.468 114 I N 6.287 126.881 120.570 0.040 0.000 2.312 114 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 114 I C 1.627 177.751 176.117 0.012 0.000 1.031 114 I CA 0.019 61.311 61.300 -0.013 0.000 1.293 114 I CB 0.978 38.951 38.000 -0.046 0.000 1.403 114 I HN 0.650 nan 8.210 nan 0.000 0.484 115 T N 2.922 117.490 114.554 0.023 0.000 2.985 115 T HA 0.003 4.353 4.350 -0.000 0.000 0.266 115 T C 0.600 175.401 174.700 0.168 0.000 1.076 115 T CA 0.906 63.063 62.100 0.095 0.000 1.135 115 T CB -0.049 68.890 68.868 0.119 0.000 0.890 115 T HN 0.733 nan 8.240 nan 0.000 0.480 116 H N -1.780 117.251 119.070 -0.067 0.000 2.950 116 H HA 0.558 5.114 4.556 -0.000 0.000 0.307 116 H C -0.920 174.340 175.328 -0.113 0.000 1.403 116 H CA -0.589 55.400 56.048 -0.098 0.000 1.145 116 H CB 1.104 30.792 29.762 -0.123 0.000 1.844 116 H HN 0.061 nan 8.280 nan 0.000 0.515 117 A N 1.639 124.383 122.820 -0.126 0.000 2.728 117 A HA 0.166 4.485 4.320 -0.000 0.000 0.258 117 A C -0.248 177.307 177.584 -0.049 0.000 1.454 117 A CA -0.079 51.882 52.037 -0.127 0.000 1.146 117 A CB -1.491 17.508 19.000 -0.002 0.000 0.985 117 A HN 0.613 nan 8.150 nan 0.000 0.603 118 H N -1.905 116.983 119.070 -0.303 0.000 2.616 118 H HA 0.473 5.029 4.556 -0.000 0.000 0.353 118 H C 1.498 176.672 175.328 -0.257 0.000 1.170 118 H CA -0.571 55.397 56.048 -0.134 0.000 1.212 118 H CB 1.869 31.645 29.762 0.022 0.000 1.653 118 H HN 0.305 nan 8.280 nan 0.000 0.537 119 A N 1.404 124.267 122.820 0.071 0.000 1.903 119 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 119 A C 1.865 179.322 177.584 -0.211 0.000 1.191 119 A CA 2.181 54.229 52.037 0.018 0.000 0.638 119 A CB -0.603 18.587 19.000 0.316 0.000 0.823 119 A HN 0.937 nan 8.150 nan 0.000 0.451 120 D N -0.965 119.153 120.400 -0.470 0.000 2.384 120 D HA -0.105 4.535 4.640 -0.000 0.000 0.222 120 D C 1.551 177.510 176.300 -0.568 0.000 0.976 120 D CA 1.395 54.793 54.000 -1.003 0.000 0.915 120 D CB -0.668 39.312 40.800 -1.368 0.000 0.896 120 D HN 0.423 nan 8.370 nan 0.000 0.523 121 C N -0.412 118.627 119.300 -0.434 0.000 2.478 121 C HA 0.374 4.834 4.460 -0.000 0.000 0.397 121 C C 2.159 176.967 174.990 -0.304 0.000 1.360 121 C CA -0.407 58.394 59.018 -0.362 0.000 2.191 121 C CB 0.015 27.456 27.740 -0.498 0.000 2.654 121 C HN 0.320 nan 8.230 nan 0.000 0.548 122 I N 1.064 121.402 120.570 -0.387 0.000 4.025 122 I HA 0.208 4.378 4.170 -0.000 0.000 0.336 122 I C 1.981 177.802 176.117 -0.493 0.000 1.390 122 I CA 0.504 61.555 61.300 -0.414 0.000 1.099 122 I CB -0.162 37.542 38.000 -0.493 0.000 1.049 122 I HN 0.354 nan 8.210 nan 0.000 0.394 123 G N 0.770 109.348 108.800 -0.369 0.000 2.507 123 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.221 123 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.221 123 G C 1.301 176.183 174.900 -0.030 0.000 1.119 123 G CA 0.819 45.825 45.100 -0.157 0.000 0.751 123 G HN 0.525 nan 8.290 nan 0.000 0.574 124 G N -0.211 108.554 108.800 -0.058 0.000 3.702 124 G HA2 0.314 4.274 3.960 -0.000 0.000 0.288 124 G HA3 0.314 4.274 3.960 -0.000 0.000 0.288 124 G C 1.076 175.959 174.900 -0.029 0.000 1.193 124 G CA -0.060 45.032 45.100 -0.014 0.000 0.952 124 G HN 0.275 nan 8.290 nan 0.000 0.544 125 I N 0.338 120.882 120.570 -0.044 0.000 2.361 125 I HA -0.057 4.113 4.170 -0.000 0.000 0.251 125 I C 2.401 178.519 176.117 0.000 0.000 1.133 125 I CA 1.468 62.748 61.300 -0.034 0.000 1.413 125 I CB 0.080 38.057 38.000 -0.039 0.000 1.073 125 I HN 0.200 nan 8.210 nan 0.000 0.424 126 K N -0.555 119.863 120.400 0.031 0.000 2.097 126 K HA -0.158 4.161 4.320 -0.000 0.000 0.206 126 K C 1.940 178.547 176.600 0.011 0.000 1.049 126 K CA 1.886 58.191 56.287 0.029 0.000 0.933 126 K CB -0.185 32.343 32.500 0.047 0.000 0.717 126 K HN 0.360 nan 8.250 nan 0.000 0.442 127 T N 1.779 116.337 114.554 0.006 0.000 2.777 127 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 127 T C 1.730 176.419 174.700 -0.017 0.000 1.040 127 T CA 1.159 63.257 62.100 -0.004 0.000 1.141 127 T CB -0.089 68.776 68.868 -0.006 0.000 0.868 127 T HN 0.150 nan 8.240 nan 0.000 0.444 128 L N 0.560 121.768 121.223 -0.026 0.000 2.017 128 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 128 L C 2.640 179.490 176.870 -0.032 0.000 1.073 128 L CA 1.483 56.301 54.840 -0.037 0.000 0.745 128 L CB -0.567 41.462 42.059 -0.049 0.000 0.894 128 L HN 0.225 nan 8.230 nan 0.000 0.432 129 K N 0.486 120.871 120.400 -0.026 0.000 2.097 129 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 129 K C 1.906 178.496 176.600 -0.016 0.000 1.049 129 K CA 1.689 57.962 56.287 -0.023 0.000 0.933 129 K CB -0.175 32.316 32.500 -0.015 0.000 0.717 129 K HN 0.525 nan 8.250 nan 0.000 0.442 130 E N 1.164 121.357 120.200 -0.011 0.000 2.347 130 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 130 E C 0.632 177.225 176.600 -0.011 0.000 1.008 130 E CA 0.388 56.783 56.400 -0.009 0.000 0.852 130 E CB 0.124 29.821 29.700 -0.004 0.000 0.783 130 E HN 0.168 nan 8.360 nan 0.000 0.505 134 I N 1.848 122.396 120.570 -0.037 0.000 2.371 134 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 134 I C 0.234 176.308 176.117 -0.071 0.000 1.028 134 I CA -0.409 60.862 61.300 -0.048 0.000 1.345 134 I CB 1.269 39.238 38.000 -0.052 0.000 1.407 134 I HN -0.114 nan 8.210 nan 0.000 0.501 135 K N 5.851 126.198 120.400 -0.090 0.000 2.349 135 K HA 0.393 4.713 4.320 -0.000 0.000 0.288 135 K C -0.052 176.386 176.600 -0.270 0.000 1.058 135 K CA -0.292 55.875 56.287 -0.200 0.000 0.953 135 K CB 0.836 33.185 32.500 -0.252 0.000 0.997 135 K HN 0.689 nan 8.250 nan 0.000 0.477 136 A N 5.258 127.935 122.820 -0.240 0.000 2.621 136 A HA 0.153 4.473 4.320 -0.000 0.000 0.329 136 A C -0.539 176.941 177.584 -0.173 0.000 1.458 136 A CA -0.733 51.209 52.037 -0.158 0.000 1.052 136 A CB -0.076 18.868 19.000 -0.093 0.000 1.142 136 A HN 0.654 nan 8.150 nan 0.000 0.523 137 H N 1.578 120.658 119.070 0.016 0.000 2.732 137 H HA 0.463 5.019 4.556 -0.000 0.000 0.351 137 H C 0.541 175.878 175.328 0.015 0.000 1.090 137 H CA 1.167 57.234 56.048 0.031 0.000 1.431 137 H CB 1.270 31.074 29.762 0.070 0.000 1.447 137 H HN 0.815 nan 8.280 nan 0.000 0.582 138 S N 0.896 116.670 115.700 0.123 0.000 2.615 138 S HA 0.235 4.705 4.470 -0.000 0.000 0.268 138 S C -0.233 174.387 174.600 0.033 0.000 1.146 138 S CA -0.795 57.440 58.200 0.057 0.000 0.818 138 S CB 1.101 64.307 63.200 0.011 0.000 1.111 138 S HN 0.684 nan 8.310 nan 0.000 0.465 139 T N -0.634 113.915 114.554 -0.008 0.000 2.788 139 T HA 0.664 5.014 4.350 -0.000 0.000 0.287 139 T C 1.679 176.344 174.700 -0.059 0.000 1.007 139 T CA -0.207 61.862 62.100 -0.051 0.000 1.005 139 T CB 0.528 69.314 68.868 -0.138 0.000 1.012 139 T HN 1.500 nan 8.240 nan 0.000 0.530 140 A N 0.624 123.402 122.820 -0.070 0.000 1.933 140 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 140 A C 2.134 179.674 177.584 -0.074 0.000 1.175 140 A CA 1.363 53.365 52.037 -0.059 0.000 0.628 140 A CB -0.981 17.985 19.000 -0.056 0.000 0.814 140 A HN 0.798 nan 8.150 nan 0.000 0.444 141 L N -0.233 120.917 121.223 -0.122 0.000 2.046 141 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 141 L C 2.431 179.248 176.870 -0.088 0.000 1.077 141 L CA 2.790 57.553 54.840 -0.127 0.000 0.747 141 L CB -1.134 40.793 42.059 -0.219 0.000 0.896 141 L HN 0.351 nan 8.230 nan 0.000 0.432 142 T N -0.123 114.379 114.554 -0.087 0.000 2.746 142 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 142 T C 1.909 176.593 174.700 -0.027 0.000 1.039 142 T CA 1.298 63.368 62.100 -0.050 0.000 1.142 142 T CB -0.494 68.349 68.868 -0.042 0.000 0.866 142 T HN 0.538 nan 8.240 nan 0.000 0.444 143 A N 2.083 124.887 122.820 -0.027 0.000 1.908 143 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 143 A C 2.207 179.791 177.584 0.001 0.000 1.181 143 A CA 2.003 54.034 52.037 -0.011 0.000 0.627 143 A CB -0.580 18.411 19.000 -0.014 0.000 0.818 143 A HN 0.788 nan 8.150 nan 0.000 0.445 144 E N -0.121 120.073 120.200 -0.009 0.000 2.152 144 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 144 E C 1.804 178.414 176.600 0.016 0.000 0.983 144 E CA 0.905 57.306 56.400 0.001 0.000 0.818 144 E CB -0.432 29.262 29.700 -0.010 0.000 0.758 144 E HN 0.559 nan 8.360 nan 0.000 0.467 145 L N 0.788 122.020 121.223 0.015 0.000 2.141 145 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 145 L C 2.733 179.652 176.870 0.081 0.000 1.094 145 L CA 0.814 55.678 54.840 0.039 0.000 0.763 145 L CB -0.472 41.602 42.059 0.025 0.000 0.908 145 L HN 0.289 nan 8.230 nan 0.000 0.437 146 A N 0.613 123.482 122.820 0.081 0.000 1.877 146 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 146 A C 2.402 180.084 177.584 0.163 0.000 1.186 146 A CA 2.012 54.142 52.037 0.154 0.000 0.620 146 A CB -0.458 18.595 19.000 0.088 0.000 0.822 146 A HN 0.339 nan 8.150 nan 0.000 0.443 147 K N 0.078 120.530 120.400 0.087 0.000 2.063 147 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 147 K C 2.108 178.732 176.600 0.040 0.000 1.048 147 K CA 1.943 58.265 56.287 0.058 0.000 0.928 147 K CB -0.213 32.307 32.500 0.033 0.000 0.713 147 K HN 0.435 nan 8.250 nan 0.000 0.442 148 K N 0.174 120.601 120.400 0.045 0.000 2.209 148 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 148 K C 0.652 177.267 176.600 0.026 0.000 1.048 148 K CA 1.360 57.667 56.287 0.033 0.000 0.940 148 K CB 0.088 32.611 32.500 0.039 0.000 0.729 148 K HN 0.187 nan 8.250 nan 0.000 0.451 149 N N 0.579 119.309 118.700 0.050 0.000 2.276 149 N HA 0.106 4.846 4.740 -0.000 0.000 0.212 149 N C 0.078 175.447 175.510 -0.236 0.000 1.127 149 N CA 0.801 53.848 53.050 -0.004 0.000 0.834 149 N CB 0.850 39.440 38.487 0.171 0.000 1.014 149 N HN 0.401 nan 8.380 nan 0.000 0.491 168 E N 1.079 121.390 120.200 0.184 0.000 2.408 168 E HA 0.119 4.469 4.350 -0.000 0.000 0.259 168 E C -0.760 175.886 176.600 0.076 0.000 1.110 168 E CA -0.500 55.954 56.400 0.091 0.000 0.929 168 E CB 0.818 30.555 29.700 0.062 0.000 0.971 168 E HN 0.421 nan 8.360 nan 0.000 0.438 169 E N 2.548 122.773 120.200 0.041 0.000 2.259 169 E HA 0.142 4.492 4.350 -0.000 0.000 0.281 169 E C -1.973 174.626 176.600 -0.001 0.000 1.027 169 E CA -1.856 54.558 56.400 0.023 0.000 0.838 169 E CB 0.889 30.598 29.700 0.015 0.000 1.066 169 E HN 0.274 nan 8.360 nan 0.000 0.401 170 P HA 0.057 nan 4.420 nan 0.000 0.289 170 P C 0.740 178.022 177.300 -0.030 0.000 1.299 170 P CA -0.228 62.853 63.100 -0.032 0.000 0.766 170 P CB 0.907 32.586 31.700 -0.034 0.000 1.226 171 L N -1.212 119.983 121.223 -0.045 0.000 2.131 171 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 171 L C 1.781 178.649 176.870 -0.005 0.000 1.092 171 L CA 1.439 56.258 54.840 -0.034 0.000 0.759 171 L CB -1.348 40.673 42.059 -0.064 0.000 0.903 171 L HN 0.728 nan 8.230 nan 0.000 0.435 172 G N 0.651 109.453 108.800 0.003 0.000 2.225 172 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.267 172 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.267 172 G C 0.516 175.426 174.900 0.017 0.000 1.024 172 G CA 0.680 45.781 45.100 0.002 0.000 0.784 172 G HN 0.603 nan 8.290 nan 0.000 0.507 173 D N -0.582 119.849 120.400 0.051 0.000 2.271 173 D HA 0.029 4.668 4.640 -0.000 0.000 0.206 173 D C 1.520 177.861 176.300 0.068 0.000 0.967 173 D CA 0.004 54.046 54.000 0.070 0.000 0.867 173 D CB -0.209 40.667 40.800 0.125 0.000 0.960 173 D HN 0.506 nan 8.370 nan 0.000 0.509 174 L N 1.529 122.796 121.223 0.074 0.000 2.455 174 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 174 L C 0.939 177.828 176.870 0.032 0.000 1.174 174 L CA -0.091 54.785 54.840 0.061 0.000 0.869 174 L CB 0.477 42.579 42.059 0.071 0.000 1.130 174 L HN -0.048 nan 8.230 nan 0.000 0.474 175 Q N 1.370 121.196 119.800 0.043 0.000 2.199 175 Q HA 0.264 4.604 4.340 -0.000 0.000 0.205 175 Q C 1.224 177.267 176.000 0.071 0.000 1.001 175 Q CA -0.477 55.348 55.803 0.037 0.000 1.019 175 Q CB 0.504 29.267 28.738 0.041 0.000 1.132 175 Q HN 0.576 nan 8.270 nan 0.000 0.530 176 T N -0.293 114.315 114.554 0.090 0.000 2.759 176 T HA -0.031 4.319 4.350 -0.000 0.000 0.269 176 T C 0.605 175.463 174.700 0.263 0.000 1.042 176 T CA 0.985 63.189 62.100 0.173 0.000 1.140 176 T CB 0.100 69.077 68.868 0.182 0.000 0.864 176 T HN 0.227 nan 8.240 nan 0.000 0.455 177 V N 1.777 121.813 119.914 0.202 0.000 2.409 177 V HA 0.426 4.545 4.120 -0.000 0.000 0.290 177 V C -0.564 175.606 176.094 0.125 0.000 1.017 177 V CA -0.712 61.709 62.300 0.202 0.000 0.841 177 V CB 1.856 33.757 31.823 0.130 0.000 1.003 177 V HN 0.146 nan 8.190 nan 0.000 0.426 178 T N 4.300 118.931 114.554 0.129 0.000 2.879 178 T HA 0.455 4.805 4.350 -0.000 0.000 0.290 178 T C -0.484 174.258 174.700 0.069 0.000 0.993 178 T CA -0.592 61.554 62.100 0.076 0.000 0.975 178 T CB 1.143 70.048 68.868 0.062 0.000 0.981 178 T HN 0.657 nan 8.240 nan 0.000 0.439 179 N N 2.596 121.313 118.700 0.029 0.000 2.417 179 N HA 0.628 5.368 4.740 -0.000 0.000 0.274 179 N C -1.084 174.383 175.510 -0.070 0.000 0.987 179 N CA -0.632 52.425 53.050 0.011 0.000 0.912 179 N CB 1.434 39.931 38.487 0.016 0.000 1.177 179 N HN 0.367 nan 8.380 nan 0.000 0.490 180 L N 1.531 122.682 121.223 -0.119 0.000 2.354 180 L HA 0.555 4.895 4.340 -0.000 0.000 0.269 180 L C -0.263 176.356 176.870 -0.418 0.000 1.005 180 L CA -0.817 53.819 54.840 -0.339 0.000 0.819 180 L CB 1.983 43.786 42.059 -0.425 0.000 1.311 180 L HN 0.383 nan 8.230 nan 0.000 0.423 181 K N 1.963 122.004 120.400 -0.598 0.000 2.507 181 K HA 0.532 4.851 4.320 -0.000 0.000 0.252 181 K C -1.809 174.454 176.600 -0.562 0.000 0.943 181 K CA -0.442 55.599 56.287 -0.411 0.000 0.808 181 K CB 1.174 33.556 32.500 -0.197 0.000 1.142 181 K HN 0.318 nan 8.250 nan 0.000 0.426 182 F N 3.722 123.666 119.950 -0.010 0.000 2.311 182 F HA 0.369 4.896 4.527 0.000 0.000 0.371 182 F C 1.094 176.891 175.800 -0.004 0.000 1.083 182 F CA 0.174 58.170 58.000 -0.007 0.000 1.113 182 F CB 1.355 40.349 39.000 -0.010 0.000 1.349 182 F HN 0.933 nan 8.300 nan 0.000 0.470 183 G N 3.296 112.162 108.800 0.111 0.000 2.543 183 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.286 183 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.286 183 G C 0.804 175.729 174.900 0.043 0.000 1.153 183 G CA 0.716 45.858 45.100 0.071 0.000 0.968 183 G HN 0.638 nan 8.290 nan 0.000 0.544 184 N N -0.019 118.710 118.700 0.048 0.000 2.236 184 N HA 0.313 5.052 4.740 -0.000 0.000 0.196 184 N C 0.905 176.436 175.510 0.036 0.000 1.114 184 N CA 0.712 53.778 53.050 0.026 0.000 0.859 184 N CB 0.037 38.535 38.487 0.019 0.000 0.982 184 N HN 0.575 nan 8.380 nan 0.000 0.493 185 M N 1.534 121.185 119.600 0.085 0.000 2.105 185 M HA 0.245 4.724 4.480 -0.000 0.000 0.350 185 M C -0.923 175.442 176.300 0.108 0.000 1.308 185 M CA -0.076 55.298 55.300 0.124 0.000 1.108 185 M CB 0.362 33.070 32.600 0.180 0.000 1.622 185 M HN -0.130 nan 8.290 nan 0.000 0.468 186 K N 3.944 124.379 120.400 0.058 0.000 2.156 186 K HA 0.692 5.012 4.320 -0.000 0.000 0.271 186 K C -1.290 175.350 176.600 0.066 0.000 0.995 186 K CA -0.793 55.510 56.287 0.026 0.000 0.890 186 K CB 1.555 34.047 32.500 -0.015 0.000 1.073 186 K HN 0.518 nan 8.250 nan 0.000 0.454 187 V N 2.083 122.044 119.914 0.078 0.000 2.686 187 V HA 0.271 4.391 4.120 -0.000 0.000 0.306 187 V C -0.791 175.376 176.094 0.121 0.000 1.065 187 V CA -0.845 61.528 62.300 0.122 0.000 0.894 187 V CB 1.839 33.797 31.823 0.224 0.000 1.004 187 V HN 0.819 nan 8.190 nan 0.000 0.424 188 E N 2.575 122.884 120.200 0.183 0.000 2.210 188 E HA 0.661 5.011 4.350 -0.000 0.000 0.266 188 E C -0.695 176.059 176.600 0.257 0.000 0.883 188 E CA -0.473 56.065 56.400 0.229 0.000 0.761 188 E CB 2.024 31.928 29.700 0.340 0.000 1.156 188 E HN 0.837 nan 8.360 nan 0.000 0.412 189 T N 1.291 115.981 114.554 0.227 0.000 2.859 189 T HA 0.612 4.962 4.350 -0.000 0.000 0.281 189 T C -0.770 174.141 174.700 0.352 0.000 1.005 189 T CA -0.728 61.521 62.100 0.247 0.000 1.025 189 T CB 0.922 69.891 68.868 0.169 0.000 0.977 189 T HN 0.347 nan 8.240 nan 0.000 0.458 190 F N 3.188 123.238 119.950 0.168 0.000 2.573 190 F HA 0.537 5.064 4.527 -0.000 0.000 0.316 190 F C -1.960 173.933 175.800 0.156 0.000 1.148 190 F CA -2.196 55.897 58.000 0.155 0.000 0.940 190 F CB 1.681 40.791 39.000 0.185 0.000 1.214 190 F HN 0.781 nan 8.300 nan 0.000 0.448 191 Y N 9.440 129.464 120.300 -0.461 0.000 2.454 191 Y HA 0.472 5.022 4.550 -0.000 0.000 0.345 191 Y C -1.949 173.334 175.900 -1.028 0.000 0.970 191 Y CA -2.799 54.977 58.100 -0.539 0.000 1.204 191 Y CB 1.121 39.425 38.460 -0.260 0.000 1.122 191 Y HN 0.451 nan 8.280 nan 0.000 0.514 192 P HA 0.255 nan 4.420 nan 0.000 0.251 192 P C 0.179 176.940 177.300 -0.900 0.000 1.223 192 P CA 1.147 63.549 63.100 -1.164 0.000 0.796 192 P CB 0.646 31.948 31.700 -0.663 0.000 1.068 193 G N 0.269 108.191 108.800 -1.464 0.000 2.408 193 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.682 193 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.682 193 G C -1.342 173.168 174.900 -0.650 0.000 1.303 193 G CA -1.017 43.495 45.100 -0.980 0.000 0.966 193 G HN 0.089 nan 8.290 nan 0.000 0.560 194 K N 0.061 120.257 120.400 -0.340 0.000 2.355 194 K HA 0.543 4.863 4.320 -0.000 0.000 0.270 194 K C 1.027 177.488 176.600 -0.232 0.000 1.003 194 K CA 0.504 56.614 56.287 -0.294 0.000 0.957 194 K CB 1.266 33.450 32.500 -0.527 0.000 0.939 194 K HN 1.179 nan 8.250 nan 0.000 0.482 195 G N 0.269 108.891 108.800 -0.296 0.000 3.507 195 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.162 195 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.162 195 G C 0.528 174.880 174.900 -0.914 0.000 1.230 195 G CA -0.122 44.611 45.100 -0.611 0.000 1.412 195 G HN 0.725 nan 8.290 nan 0.000 0.723 196 H N 1.337 119.446 119.070 -1.602 0.000 2.390 196 H HA 0.098 4.654 4.556 -0.000 0.000 0.298 196 H C 1.228 176.280 175.328 -0.461 0.000 1.106 196 H CA 2.681 58.006 56.048 -1.206 0.000 1.297 196 H CB -0.126 29.108 29.762 -0.881 0.000 1.375 196 H HN 0.613 nan 8.280 nan 0.000 0.509 197 T N -3.705 110.546 114.554 -0.505 0.000 2.812 197 T HA 0.166 4.516 4.350 -0.000 0.000 0.294 197 T C 0.873 175.506 174.700 -0.111 0.000 1.159 197 T CA -0.361 61.563 62.100 -0.294 0.000 1.008 197 T CB 1.620 70.257 68.868 -0.385 0.000 1.289 197 T HN 0.308 nan 8.240 nan 0.000 0.514 198 E N 0.214 120.413 120.200 -0.001 0.000 2.204 198 E HA -0.163 4.186 4.350 -0.000 0.000 0.194 198 E C 0.988 177.547 176.600 -0.068 0.000 0.989 198 E CA 1.661 57.966 56.400 -0.157 0.000 0.824 198 E CB -0.014 29.629 29.700 -0.096 0.000 0.756 198 E HN 0.728 nan 8.360 nan 0.000 0.477 199 D N 0.165 120.537 120.400 -0.047 0.000 2.398 199 D HA -0.096 4.543 4.640 -0.000 0.000 0.210 199 D C -0.065 176.276 176.300 0.068 0.000 1.094 199 D CA -0.343 53.637 54.000 -0.033 0.000 0.839 199 D CB -0.885 39.863 40.800 -0.086 0.000 0.963 199 D HN 0.261 nan 8.370 nan 0.000 0.506 200 N N 1.764 120.471 118.700 0.013 0.000 2.357 200 N HA 0.019 4.758 4.740 -0.000 0.000 0.257 200 N C 0.469 176.014 175.510 0.058 0.000 1.250 200 N CA 0.040 53.073 53.050 -0.029 0.000 0.862 200 N CB 0.724 39.077 38.487 -0.224 0.000 1.066 200 N HN 0.319 nan 8.380 nan 0.000 0.468 201 I N -1.896 118.711 120.570 0.060 0.000 2.957 201 I HA 0.678 4.848 4.170 -0.000 0.000 0.310 201 I C -0.218 175.930 176.117 0.053 0.000 1.063 201 I CA -1.388 59.953 61.300 0.069 0.000 1.033 201 I CB 1.930 40.000 38.000 0.117 0.000 1.230 201 I HN 0.404 nan 8.210 nan 0.000 0.447 202 V N 1.702 121.671 119.914 0.092 0.000 3.019 202 V HA 0.797 4.916 4.120 -0.000 0.000 0.317 202 V C -0.442 175.768 176.094 0.193 0.000 1.094 202 V CA -0.703 61.680 62.300 0.138 0.000 1.000 202 V CB 1.636 33.571 31.823 0.187 0.000 1.060 202 V HN 0.648 nan 8.190 nan 0.000 0.443 203 V N 2.355 122.367 119.914 0.164 0.000 2.604 203 V HA 0.506 4.626 4.120 -0.000 0.000 0.305 203 V C -0.875 175.337 176.094 0.196 0.000 1.043 203 V CA -0.363 62.042 62.300 0.174 0.000 0.888 203 V CB 1.872 33.761 31.823 0.111 0.000 0.995 203 V HN 1.070 nan 8.190 nan 0.000 0.429 204 W N 6.211 127.477 121.300 -0.057 0.000 2.656 204 W HA 0.732 5.392 4.660 -0.000 0.000 0.327 204 W C -1.939 174.547 176.519 -0.055 0.000 1.041 204 W CA -0.644 56.592 57.345 -0.182 0.000 1.229 204 W CB 1.693 30.889 29.460 -0.440 0.000 1.397 204 W HN 0.469 nan 8.180 nan 0.000 0.479 210 Q N -0.275 119.308 119.800 -0.361 0.000 2.435 210 Q HA 0.111 4.451 4.340 -0.000 0.000 0.207 210 Q C -0.027 175.570 176.000 -0.672 0.000 0.956 210 Q CA 0.920 56.421 55.803 -0.503 0.000 0.917 210 Q CB 0.010 28.360 28.738 -0.645 0.000 0.997 210 Q HN 0.482 nan 8.270 nan 0.000 0.497 216 I N 1.726 121.930 120.570 -0.611 0.000 2.359 216 I HA 0.367 4.537 4.170 -0.000 0.000 0.294 216 I C -0.666 175.345 176.117 -0.177 0.000 0.987 216 I CA -0.743 60.400 61.300 -0.262 0.000 1.225 216 I CB 1.534 39.417 38.000 -0.196 0.000 1.366 216 I HN 0.001 nan 8.210 nan 0.000 0.466 217 L N 8.080 129.344 121.223 0.069 0.000 2.313 217 L HA 0.486 4.825 4.340 -0.000 0.000 0.283 217 L C -0.731 176.188 176.870 0.082 0.000 1.013 217 L CA -0.387 54.560 54.840 0.179 0.000 0.816 217 L CB 1.692 43.902 42.059 0.251 0.000 1.236 217 L HN 0.282 nan 8.230 nan 0.000 0.419 218 V N 6.167 126.123 119.914 0.069 0.000 2.334 218 V HA 0.329 4.449 4.120 -0.000 0.000 0.267 218 V C 1.229 177.353 176.094 0.051 0.000 1.040 218 V CA 0.307 62.626 62.300 0.033 0.000 0.866 218 V CB 0.574 32.405 31.823 0.014 0.000 1.019 218 V HN 0.987 nan 8.190 nan 0.000 0.468 219 G N 3.140 111.966 108.800 0.044 0.000 2.511 219 G HA2 0.378 4.338 3.960 -0.000 0.000 0.217 219 G HA3 0.378 4.338 3.960 -0.000 0.000 0.217 219 G C 0.939 175.844 174.900 0.010 0.000 1.133 219 G CA 0.718 45.849 45.100 0.052 0.000 0.792 219 G HN 1.271 nan 8.290 nan 0.000 0.539 220 G N -0.839 107.945 108.800 -0.026 0.000 2.601 220 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.252 220 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.252 220 G C 0.947 175.776 174.900 -0.118 0.000 1.294 220 G CA 0.133 45.189 45.100 -0.072 0.000 0.912 220 G HN 0.650 nan 8.290 nan 0.000 0.574 221 C N -0.075 119.090 119.300 -0.224 0.000 2.511 221 C HA 0.193 4.653 4.460 -0.000 0.000 0.277 221 C C 2.779 177.644 174.990 -0.208 0.000 1.451 221 C CA 1.028 59.831 59.018 -0.359 0.000 1.735 221 C CB -1.574 25.644 27.740 -0.869 0.000 1.704 221 C HN 0.600 nan 8.230 nan 0.000 0.571 222 L N 0.497 121.661 121.223 -0.098 0.000 2.395 222 L HA 0.152 4.492 4.340 -0.000 0.000 0.218 222 L C 0.558 177.652 176.870 0.374 0.000 1.130 222 L CA 1.531 56.409 54.840 0.064 0.000 0.826 222 L CB 0.128 42.165 42.059 -0.037 0.000 0.941 222 L HN 0.127 nan 8.230 nan 0.000 0.451 223 V N 1.160 121.193 119.914 0.198 0.000 2.487 223 V HA 0.398 4.518 4.120 -0.000 0.000 0.298 223 V C -0.333 175.850 176.094 0.149 0.000 1.028 223 V CA -1.049 61.358 62.300 0.178 0.000 0.860 223 V CB 1.522 33.418 31.823 0.122 0.000 0.991 223 V HN -0.045 nan 8.190 nan 0.000 0.427 224 K N 2.351 122.839 120.400 0.147 0.000 2.098 224 K HA 0.544 4.864 4.320 -0.000 0.000 0.261 224 K C 0.452 177.171 176.600 0.199 0.000 0.987 224 K CA -0.315 56.065 56.287 0.155 0.000 0.916 224 K CB 1.689 34.247 32.500 0.096 0.000 1.039 224 K HN 0.813 nan 8.250 nan 0.000 0.455 225 S N -0.508 115.300 115.700 0.180 0.000 2.624 225 S HA 0.012 4.482 4.470 -0.000 0.000 0.263 225 S C 1.352 176.025 174.600 0.122 0.000 1.287 225 S CA -0.097 58.186 58.200 0.139 0.000 0.990 225 S CB 0.874 64.137 63.200 0.105 0.000 0.950 225 S HN 0.586 nan 8.310 nan 0.000 0.561 226 T N 0.691 115.239 114.554 -0.011 0.000 2.803 226 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 226 T C 1.641 176.216 174.700 -0.208 0.000 1.052 226 T CA 1.889 63.864 62.100 -0.208 0.000 1.136 226 T CB -0.825 67.961 68.868 -0.137 0.000 0.864 226 T HN 0.638 nan 8.240 nan 0.000 0.467 227 S N 0.621 116.294 115.700 -0.044 0.000 2.524 227 S HA 0.480 4.949 4.470 -0.000 0.000 0.216 227 S C 0.855 175.493 174.600 0.063 0.000 0.987 227 S CA 0.076 58.273 58.200 -0.005 0.000 0.909 227 S CB 0.062 63.269 63.200 0.012 0.000 0.781 227 S HN 0.661 nan 8.310 nan 0.000 0.521 228 A N 1.879 124.778 122.820 0.132 0.000 2.488 228 A HA 0.292 4.612 4.320 -0.000 0.000 0.249 228 A C 0.754 178.460 177.584 0.203 0.000 1.083 228 A CA 0.068 52.203 52.037 0.163 0.000 0.768 228 A CB 0.212 19.317 19.000 0.175 0.000 1.017 228 A HN 0.376 nan 8.150 nan 0.000 0.496 229 K N 0.997 121.461 120.400 0.108 0.000 2.438 229 K HA 0.131 4.451 4.320 -0.000 0.000 0.206 229 K C -0.543 176.072 176.600 0.024 0.000 1.081 229 K CA -0.138 56.193 56.287 0.073 0.000 1.053 229 K CB 0.709 33.244 32.500 0.059 0.000 0.908 229 K HN 0.746 nan 8.250 nan 0.000 0.556 230 D N 0.629 121.050 120.400 0.034 0.000 2.498 230 D HA 0.214 4.854 4.640 -0.000 0.000 0.247 230 D C 0.654 176.976 176.300 0.037 0.000 1.070 230 D CA -0.419 53.598 54.000 0.029 0.000 0.842 230 D CB 1.984 42.812 40.800 0.046 0.000 1.361 230 D HN -0.100 nan 8.370 nan 0.000 0.484 231 L N 2.362 123.603 121.223 0.030 0.000 2.395 231 L HA 0.194 4.534 4.340 -0.000 0.000 0.218 231 L C 1.582 178.601 176.870 0.248 0.000 1.130 231 L CA 0.757 55.643 54.840 0.076 0.000 0.826 231 L CB -0.521 41.532 42.059 -0.011 0.000 0.941 231 L HN 0.738 nan 8.230 nan 0.000 0.451 232 G N 0.286 109.200 108.800 0.191 0.000 2.508 232 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 232 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 232 G C -0.307 174.733 174.900 0.234 0.000 1.287 232 G CA -0.311 44.922 45.100 0.221 0.000 0.916 232 G HN 0.200 nan 8.290 nan 0.000 0.574 233 N N 0.800 119.658 118.700 0.264 0.000 2.438 233 N HA 0.245 4.985 4.740 -0.000 0.000 0.267 233 N C 1.346 176.979 175.510 0.206 0.000 1.222 233 N CA 0.748 53.914 53.050 0.195 0.000 0.930 233 N CB 1.063 39.643 38.487 0.154 0.000 1.083 233 N HN 1.492 nan 8.380 nan 0.000 0.476 234 V N 1.590 121.594 119.914 0.150 0.000 3.319 234 V HA 0.386 4.506 4.120 -0.000 0.000 0.317 234 V C 1.663 177.784 176.094 0.044 0.000 1.411 234 V CA 0.375 62.757 62.300 0.137 0.000 1.112 234 V CB -0.314 31.608 31.823 0.165 0.000 1.031 234 V HN 0.523 nan 8.190 nan 0.000 0.448 235 A N 0.811 123.652 122.820 0.034 0.000 1.972 235 A HA -0.105 4.214 4.320 -0.000 0.000 0.219 235 A C 1.665 179.229 177.584 -0.034 0.000 1.169 235 A CA 2.028 54.066 52.037 0.001 0.000 0.635 235 A CB -0.349 18.662 19.000 0.018 0.000 0.810 235 A HN 0.569 nan 8.150 nan 0.000 0.446 236 D N -0.684 119.708 120.400 -0.014 0.000 2.363 236 D HA 0.400 5.040 4.640 -0.000 0.000 0.214 236 D C 0.529 176.763 176.300 -0.110 0.000 1.093 236 D CA 0.616 54.597 54.000 -0.031 0.000 0.837 236 D CB 0.228 41.084 40.800 0.094 0.000 0.948 236 D HN 0.413 nan 8.370 nan 0.000 0.507 237 A N 0.166 122.912 122.820 -0.125 0.000 2.264 237 A HA 0.492 4.812 4.320 -0.000 0.000 0.304 237 A C -0.969 176.501 177.584 -0.191 0.000 1.100 237 A CA -0.373 51.614 52.037 -0.083 0.000 0.839 237 A CB 0.514 19.559 19.000 0.074 0.000 1.121 237 A HN 0.050 nan 8.150 nan 0.000 0.496 238 Y N 1.767 122.078 120.300 0.018 0.000 2.915 238 Y HA 0.292 4.842 4.550 -0.000 0.000 0.350 238 Y C 1.212 177.219 175.900 0.179 0.000 1.061 238 Y CA -0.544 57.593 58.100 0.062 0.000 1.179 238 Y CB 0.678 39.144 38.460 0.010 0.000 1.180 238 Y HN 0.331 nan 8.280 nan 0.000 0.605 239 V N 0.783 120.862 119.914 0.274 0.000 2.282 239 V HA -0.382 3.737 4.120 -0.000 0.000 0.249 239 V C 2.140 178.376 176.094 0.236 0.000 1.057 239 V CA 2.519 65.005 62.300 0.310 0.000 1.032 239 V CB -0.306 31.615 31.823 0.162 0.000 0.645 239 V HN 0.661 nan 8.190 nan 0.000 0.447 240 N N -0.177 118.625 118.700 0.170 0.000 2.142 240 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 240 N C 1.827 177.424 175.510 0.146 0.000 1.023 240 N CA 1.231 54.357 53.050 0.125 0.000 0.852 240 N CB -0.100 38.444 38.487 0.095 0.000 0.998 240 N HN 0.392 nan 8.380 nan 0.000 0.424 241 E N -0.746 119.565 120.200 0.186 0.000 2.285 241 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 241 E C 1.436 178.149 176.600 0.187 0.000 0.997 241 E CA 0.083 56.569 56.400 0.143 0.000 0.845 241 E CB -0.362 29.399 29.700 0.100 0.000 0.782 241 E HN 0.517 nan 8.360 nan 0.000 0.491 242 W N 2.195 123.514 121.300 0.032 0.000 2.304 242 W HA -0.223 4.436 4.660 -0.001 0.000 0.315 242 W C 2.109 178.623 176.519 -0.009 0.000 1.233 242 W CA 1.760 59.114 57.345 0.014 0.000 1.261 242 W CB -0.652 28.831 29.460 0.037 0.000 1.150 242 W HN -0.012 nan 8.180 nan 0.000 0.494 243 S N -0.354 115.487 115.700 0.235 0.000 2.368 243 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 243 S C 1.755 176.408 174.600 0.089 0.000 1.030 243 S CA 2.151 60.410 58.200 0.099 0.000 0.999 243 S CB -0.653 62.562 63.200 0.026 0.000 0.844 243 S HN 0.263 nan 8.310 nan 0.000 0.459 244 T N 1.898 116.498 114.554 0.076 0.000 2.788 244 T HA -0.048 4.301 4.350 -0.000 0.000 0.268 244 T C 2.125 176.837 174.700 0.020 0.000 1.044 244 T CA 1.421 63.542 62.100 0.035 0.000 1.139 244 T CB -0.339 68.540 68.868 0.018 0.000 0.867 244 T HN 0.338 nan 8.240 nan 0.000 0.454 245 S N 1.106 116.819 115.700 0.021 0.000 2.368 245 S HA 0.044 4.514 4.470 -0.000 0.000 0.224 245 S C 2.027 176.637 174.600 0.017 0.000 1.029 245 S CA 0.783 58.952 58.200 -0.051 0.000 0.988 245 S CB -0.361 62.764 63.200 -0.124 0.000 0.838 245 S HN 0.425 nan 8.310 nan 0.000 0.462 246 I N 1.517 122.154 120.570 0.112 0.000 2.315 246 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 246 I C 2.485 178.651 176.117 0.082 0.000 1.117 246 I CA 0.974 62.349 61.300 0.125 0.000 1.404 246 I CB -0.252 37.842 38.000 0.156 0.000 1.071 246 I HN 0.190 nan 8.210 nan 0.000 0.419 247 E N 0.825 121.058 120.200 0.056 0.000 2.110 247 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 247 E C 1.798 178.414 176.600 0.027 0.000 0.988 247 E CA 0.914 57.334 56.400 0.033 0.000 0.804 247 E CB -0.401 29.310 29.700 0.020 0.000 0.745 247 E HN 0.503 nan 8.360 nan 0.000 0.458 248 N N 0.440 119.162 118.700 0.037 0.000 2.244 248 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 248 N C 1.957 177.539 175.510 0.120 0.000 1.016 248 N CA 0.628 53.718 53.050 0.066 0.000 0.866 248 N CB -0.183 38.349 38.487 0.075 0.000 0.980 248 N HN 0.025 nan 8.380 nan 0.000 0.430 249 V N 1.394 121.404 119.914 0.160 0.000 2.379 249 V HA -0.093 4.027 4.120 -0.000 0.000 0.245 249 V C 2.350 178.483 176.094 0.064 0.000 1.044 249 V CA 0.961 63.387 62.300 0.210 0.000 1.036 249 V CB -0.412 31.565 31.823 0.257 0.000 0.664 249 V HN 0.203 nan 8.190 nan 0.000 0.453 250 L N -0.427 120.825 121.223 0.048 0.000 2.093 250 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 250 L C 2.531 179.368 176.870 -0.055 0.000 1.085 250 L CA 1.622 56.472 54.840 0.016 0.000 0.755 250 L CB -0.537 41.538 42.059 0.027 0.000 0.904 250 L HN 0.292 nan 8.230 nan 0.000 0.435 251 K N -0.446 119.905 120.400 -0.082 0.000 2.155 251 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 251 K C 2.231 178.686 176.600 -0.243 0.000 1.052 251 K CA 0.790 57.003 56.287 -0.123 0.000 0.948 251 K CB -0.053 32.391 32.500 -0.093 0.000 0.728 251 K HN 0.177 nan 8.250 nan 0.000 0.448 252 R N 0.240 120.497 120.500 -0.406 0.000 2.075 252 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 252 R C -0.074 175.689 176.300 -0.896 0.000 1.114 252 R CA 1.002 56.635 56.100 -0.778 0.000 0.972 252 R CB 0.254 29.771 30.300 -1.305 0.000 0.869 252 R HN 0.049 nan 8.270 nan 0.000 0.437 253 Y N 0.646 120.699 120.300 -0.412 0.000 2.587 253 Y HA 0.344 4.894 4.550 0.000 0.000 0.328 253 Y C 0.564 176.312 175.900 -0.254 0.000 0.980 253 Y CA -0.974 56.811 58.100 -0.524 0.000 1.272 253 Y CB 1.295 39.202 38.460 -0.922 0.000 1.094 253 Y HN -0.153 nan 8.280 nan 0.000 0.503 254 R N 0.804 121.270 120.500 -0.056 0.000 2.115 254 R HA 0.023 4.363 4.340 -0.000 0.000 0.226 254 R C -0.426 175.909 176.300 0.057 0.000 1.100 254 R CA 0.538 56.636 56.100 -0.004 0.000 0.980 254 R CB -0.014 30.275 30.300 -0.017 0.000 0.875 254 R HN 0.461 nan 8.270 nan 0.000 0.445 255 N N 0.629 119.399 118.700 0.116 0.000 2.776 255 N HA 0.298 5.038 4.740 -0.000 0.000 0.245 255 N C -0.815 174.865 175.510 0.284 0.000 1.121 255 N CA -0.132 53.016 53.050 0.163 0.000 0.852 255 N CB 0.944 39.518 38.487 0.145 0.000 1.142 255 N HN 0.002 nan 8.380 nan 0.000 0.514 256 I N 0.801 121.520 120.570 0.249 0.000 2.428 256 I HA 0.276 4.446 4.170 -0.000 0.000 0.296 256 I C 0.936 177.167 176.117 0.191 0.000 0.985 256 I CA -0.528 60.967 61.300 0.324 0.000 1.260 256 I CB 1.188 39.344 38.000 0.261 0.000 1.389 256 I HN 0.250 nan 8.210 nan 0.000 0.484 257 N N 3.416 122.207 118.700 0.151 0.000 2.531 257 N HA 0.254 4.993 4.740 -0.000 0.000 0.223 257 N C 0.083 175.627 175.510 0.058 0.000 1.023 257 N CA 0.272 53.367 53.050 0.075 0.000 1.124 257 N CB -0.035 38.473 38.487 0.036 0.000 1.427 257 N HN 0.659 nan 8.380 nan 0.000 0.558 258 A N 0.828 123.667 122.820 0.032 0.000 2.312 258 A HA 0.675 4.995 4.320 -0.000 0.000 0.328 258 A C -0.715 176.893 177.584 0.040 0.000 1.158 258 A CA -0.380 51.668 52.037 0.018 0.000 0.821 258 A CB 1.163 20.150 19.000 -0.022 0.000 1.170 258 A HN 0.029 nan 8.150 nan 0.000 0.490 259 V N 2.417 122.356 119.914 0.041 0.000 2.483 259 V HA 0.350 4.469 4.120 -0.000 0.000 0.297 259 V C -0.527 175.585 176.094 0.029 0.000 1.027 259 V CA -0.514 61.819 62.300 0.055 0.000 0.855 259 V CB 1.690 33.560 31.823 0.078 0.000 0.995 259 V HN 0.650 nan 8.190 nan 0.000 0.424 260 V N 8.072 127.995 119.914 0.016 0.000 2.364 260 V HA 0.383 4.503 4.120 -0.000 0.000 0.272 260 V C -1.880 174.213 176.094 -0.002 0.000 1.036 260 V CA -1.465 60.831 62.300 -0.007 0.000 0.880 260 V CB 1.493 33.294 31.823 -0.037 0.000 0.991 260 V HN 0.712 nan 8.190 nan 0.000 0.460 261 P HA 0.218 nan 4.420 nan 0.000 0.278 261 P C 0.965 178.229 177.300 -0.059 0.000 1.258 261 P CA -0.213 62.892 63.100 0.009 0.000 0.811 261 P CB 1.484 33.216 31.700 0.053 0.000 1.063 262 G N 0.042 108.775 108.800 -0.111 0.000 2.422 262 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.218 262 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.218 262 G C 0.444 175.028 174.900 -0.526 0.000 1.146 262 G CA 0.807 45.707 45.100 -0.332 0.000 0.769 262 G HN 0.630 nan 8.290 nan 0.000 0.547 263 H N -1.083 118.010 119.070 0.037 0.000 2.865 263 H HA 0.525 5.081 4.556 -0.000 0.000 0.362 263 H C 0.492 175.857 175.328 0.061 0.000 1.114 263 H CA -0.141 55.946 56.048 0.065 0.000 1.208 263 H CB 1.579 31.401 29.762 0.100 0.000 1.727 263 H HN 0.558 nan 8.280 nan 0.000 0.534 264 G N 2.018 110.919 108.800 0.168 0.000 2.498 264 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.651 264 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.651 264 G C -0.575 174.364 174.900 0.065 0.000 1.284 264 G CA -0.874 44.292 45.100 0.109 0.000 0.950 264 G HN 0.496 nan 8.290 nan 0.000 0.511 278 G N 2.343 111.151 108.800 0.013 0.000 3.214 278 G HA2 0.850 4.810 3.960 -0.000 0.000 0.188 278 G HA3 0.850 4.810 3.960 -0.000 0.000 0.188 278 G C -1.406 173.510 174.900 0.026 0.000 1.126 278 G CA 0.481 45.591 45.100 0.017 0.000 0.796 278 G HN 0.834 nan 8.290 nan 0.000 0.631 279 D N -1.538 118.884 120.400 0.036 0.000 2.846 279 D HA 0.254 4.894 4.640 -0.000 0.000 0.273 279 D C 1.078 177.418 176.300 0.066 0.000 1.145 279 D CA -0.714 53.316 54.000 0.050 0.000 1.091 279 D CB 0.927 41.752 40.800 0.041 0.000 1.364 279 D HN 0.396 nan 8.370 nan 0.000 0.613 280 K N -0.581 119.863 120.400 0.074 0.000 2.286 280 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 280 K C 1.815 178.458 176.600 0.072 0.000 1.045 280 K CA 1.514 57.849 56.287 0.081 0.000 0.935 280 K CB -0.835 31.712 32.500 0.079 0.000 0.737 280 K HN 0.516 nan 8.250 nan 0.000 0.460 281 G N 1.151 109.988 108.800 0.061 0.000 2.479 281 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 281 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 281 G C 1.358 176.312 174.900 0.090 0.000 1.115 281 G CA 0.539 45.675 45.100 0.060 0.000 0.757 281 G HN 0.235 nan 8.290 nan 0.000 0.560 282 L N -0.382 120.897 121.223 0.094 0.000 2.141 282 L HA 0.048 4.388 4.340 -0.000 0.000 0.209 282 L C 2.817 179.770 176.870 0.139 0.000 1.094 282 L CA 0.408 55.329 54.840 0.135 0.000 0.763 282 L CB -0.290 41.835 42.059 0.110 0.000 0.908 282 L HN 0.216 nan 8.230 nan 0.000 0.437 283 L N -0.604 120.682 121.223 0.106 0.000 2.056 283 L HA -0.195 4.144 4.340 -0.000 0.000 0.207 283 L C 2.467 179.375 176.870 0.062 0.000 1.078 283 L CA 1.011 55.905 54.840 0.090 0.000 0.749 283 L CB -0.385 41.730 42.059 0.093 0.000 0.901 283 L HN 0.250 nan 8.230 nan 0.000 0.433 284 L N -0.959 120.306 121.223 0.070 0.000 2.093 284 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 284 L C 2.710 179.614 176.870 0.057 0.000 1.085 284 L CA 1.224 56.095 54.840 0.052 0.000 0.755 284 L CB -0.875 41.218 42.059 0.056 0.000 0.904 284 L HN 0.338 nan 8.230 nan 0.000 0.435 285 H N 0.329 119.397 119.070 -0.004 0.000 2.353 285 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 285 H C 2.118 177.421 175.328 -0.041 0.000 1.090 285 H CA 2.154 58.193 56.048 -0.016 0.000 1.327 285 H CB -0.198 29.562 29.762 -0.003 0.000 1.383 285 H HN 0.108 nan 8.280 nan 0.000 0.508 286 T N 0.934 115.360 114.554 -0.214 0.000 2.777 286 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 286 T C 2.307 176.821 174.700 -0.310 0.000 1.040 286 T CA 1.247 63.155 62.100 -0.319 0.000 1.141 286 T CB -0.304 68.481 68.868 -0.139 0.000 0.868 286 T HN 0.237 nan 8.240 nan 0.000 0.444 287 L N 0.910 122.028 121.223 -0.175 0.000 2.083 287 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 287 L C 2.543 179.322 176.870 -0.152 0.000 1.083 287 L CA 1.312 56.064 54.840 -0.146 0.000 0.752 287 L CB -0.476 41.547 42.059 -0.060 0.000 0.899 287 L HN 0.236 nan 8.230 nan 0.000 0.433 288 D N 0.193 120.509 120.400 -0.139 0.000 2.117 288 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 288 D C 2.289 178.494 176.300 -0.160 0.000 0.982 288 D CA 1.153 55.088 54.000 -0.109 0.000 0.828 288 D CB 0.013 40.787 40.800 -0.043 0.000 0.967 288 D HN 0.184 nan 8.370 nan 0.000 0.464 289 L N -0.155 120.907 121.223 -0.269 0.000 2.131 289 L HA -0.122 4.217 4.340 -0.000 0.000 0.210 289 L C 2.410 179.132 176.870 -0.247 0.000 1.092 289 L CA 0.602 55.281 54.840 -0.268 0.000 0.759 289 L CB -0.304 41.531 42.059 -0.374 0.000 0.903 289 L HN 0.167 nan 8.230 nan 0.000 0.435 290 L N -0.837 120.209 121.223 -0.295 0.000 2.313 290 L HA -0.064 4.276 4.340 -0.000 0.000 0.214 290 L C 1.445 178.226 176.870 -0.150 0.000 1.119 290 L CA 0.393 55.071 54.840 -0.270 0.000 0.809 290 L CB -0.307 41.542 42.059 -0.350 0.000 0.933 290 L HN 0.155 nan 8.230 nan 0.000 0.449 291 K N 0.000 120.329 120.400 -0.119 0.000 2.780 291 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 291 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 291 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543