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 2pcl_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEILRAENIK KVIRGYEILK GISLSVKKGE FVSIIGASGS GKSTLLYILG DATA SEQUENCE LLDAPTEGKV FLEGKEVDYT NEKELSLLRN RKLGFVFQFH YLIPELTALE DATA SEQUENCE NVIVPMLKMG KPKKEAKERG EYLLSELGLG DKLSRKPYEL SGGEQQRVAI DATA SEQUENCE ARALANEPIL LFADEPTGNL DSANTKRVMD IFLKINEGGT SIVMVTHERE DATA SEQUENCE LAELTHRTLE MKDGKVVGEI TRV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 E N 0.307 120.506 120.200 -0.002 0.000 2.708 3 E HA 0.070 4.415 4.350 -0.009 0.000 0.260 3 E C 0.403 177.012 176.600 0.015 0.000 0.937 3 E CA 0.542 56.947 56.400 0.009 0.000 0.953 3 E CB 0.393 30.095 29.700 0.003 0.000 0.915 3 E HN 0.630 nan 8.360 nan 0.000 0.487 4 I N 4.551 125.135 120.570 0.022 0.000 4.139 4 I HA 0.193 4.358 4.170 -0.009 0.000 0.320 4 I C -0.803 175.353 176.117 0.064 0.000 1.290 4 I CA -0.017 61.300 61.300 0.028 0.000 1.253 4 I CB 0.715 38.713 38.000 -0.003 0.000 1.122 4 I HN 0.482 nan 8.210 nan 0.000 0.421 5 L N 0.830 122.102 121.223 0.082 0.000 2.513 5 L HA 0.534 4.868 4.340 -0.009 0.000 0.261 5 L C -1.031 175.931 176.870 0.152 0.000 0.945 5 L CA -0.335 54.586 54.840 0.136 0.000 0.848 5 L CB 1.561 43.702 42.059 0.136 0.000 1.334 5 L HN 0.046 nan 8.230 nan 0.000 0.407 6 R N 3.588 124.226 120.500 0.229 0.000 2.651 6 R HA 0.952 5.287 4.340 -0.009 0.000 0.278 6 R C -1.860 174.629 176.300 0.314 0.000 1.010 6 R CA -0.327 55.922 56.100 0.248 0.000 0.896 6 R CB 2.067 32.503 30.300 0.227 0.000 1.211 6 R HN 0.856 nan 8.270 nan 0.000 0.456 7 A N 2.568 125.527 122.820 0.231 0.000 2.365 7 A HA 0.463 4.777 4.320 -0.009 0.000 0.318 7 A C -1.281 176.419 177.584 0.194 0.000 1.091 7 A CA -0.621 51.533 52.037 0.194 0.000 0.763 7 A CB 1.685 20.761 19.000 0.127 0.000 1.248 7 A HN 0.786 nan 8.150 nan 0.000 0.442 8 E N 2.270 122.587 120.200 0.194 0.000 2.220 8 E HA 0.314 4.658 4.350 -0.009 0.000 0.256 8 E C -0.774 175.887 176.600 0.102 0.000 0.881 8 E CA -0.643 55.862 56.400 0.176 0.000 0.766 8 E CB 0.377 30.246 29.700 0.283 0.000 1.187 8 E HN 0.655 nan 8.360 nan 0.000 0.419 9 N N 3.629 122.373 118.700 0.074 0.000 2.727 9 N HA -0.180 4.554 4.740 -0.009 0.000 0.249 9 N C -0.387 175.140 175.510 0.029 0.000 1.048 9 N CA 0.749 53.827 53.050 0.047 0.000 0.714 9 N CB -0.824 37.691 38.487 0.047 0.000 0.959 9 N HN 0.554 nan 8.380 nan 0.000 0.544 10 I N 0.634 121.219 120.570 0.026 0.000 2.598 10 I HA 0.028 4.192 4.170 -0.009 0.000 0.284 10 I C 1.005 177.120 176.117 -0.003 0.000 1.140 10 I CA 0.741 62.043 61.300 0.002 0.000 1.420 10 I CB 0.264 38.268 38.000 0.006 0.000 1.387 10 I HN 0.001 nan 8.210 nan 0.000 0.553 11 K N 5.016 125.405 120.400 -0.018 0.000 2.435 11 K HA 0.621 4.936 4.320 -0.009 0.000 0.251 11 K C -0.833 175.752 176.600 -0.026 0.000 0.954 11 K CA -1.100 55.180 56.287 -0.012 0.000 0.820 11 K CB 2.713 35.209 32.500 -0.006 0.000 1.292 11 K HN 0.208 nan 8.250 nan 0.000 0.436 12 K N 1.328 121.721 120.400 -0.012 0.000 2.615 12 K HA 0.258 4.573 4.320 -0.009 0.000 0.249 12 K C -1.759 174.844 176.600 0.005 0.000 0.977 12 K CA -0.494 55.784 56.287 -0.016 0.000 0.833 12 K CB 1.653 34.146 32.500 -0.013 0.000 1.208 12 K HN 0.343 nan 8.250 nan 0.000 0.443 13 V N 6.113 126.024 119.914 -0.004 0.000 2.407 13 V HA 0.555 4.670 4.120 -0.009 0.000 0.278 13 V C -0.126 175.972 176.094 0.007 0.000 1.037 13 V CA -0.534 61.769 62.300 0.005 0.000 0.900 13 V CB 0.983 32.796 31.823 -0.018 0.000 0.983 13 V HN 0.670 nan 8.190 nan 0.000 0.459 14 I N 5.163 125.753 120.570 0.034 0.000 2.468 14 I HA 0.500 4.664 4.170 -0.009 0.000 0.285 14 I C 0.366 176.510 176.117 0.046 0.000 1.039 14 I CA -0.835 60.488 61.300 0.037 0.000 1.074 14 I CB 1.679 39.715 38.000 0.060 0.000 1.228 14 I HN 0.602 nan 8.210 nan 0.000 0.436 15 R N 4.020 124.519 120.500 -0.002 0.000 3.416 15 R HA -0.215 4.120 4.340 -0.009 0.000 0.263 15 R C 0.957 177.141 176.300 -0.193 0.000 1.053 15 R CA 0.615 56.694 56.100 -0.035 0.000 0.705 15 R CB -1.869 28.458 30.300 0.045 0.000 1.124 15 R HN 1.219 nan 8.270 nan 0.000 0.444 16 G N -2.120 106.540 108.800 -0.234 0.000 2.179 16 G HA2 -0.365 3.589 3.960 -0.009 0.000 0.260 16 G HA3 -0.365 3.589 3.960 -0.009 0.000 0.260 16 G C -0.256 174.318 174.900 -0.542 0.000 0.977 16 G CA 0.559 45.419 45.100 -0.401 0.000 0.641 16 G HN 0.373 nan 8.290 nan 0.000 0.533 17 Y N 0.127 120.426 120.300 -0.002 0.000 2.429 17 Y HA 0.600 5.144 4.550 -0.009 0.000 0.342 17 Y C 0.496 176.395 175.900 -0.001 0.000 1.004 17 Y CA -1.564 56.536 58.100 -0.000 0.000 1.075 17 Y CB 1.442 39.903 38.460 0.002 0.000 1.214 17 Y HN 0.130 nan 8.280 nan 0.000 0.455 18 E N 3.538 123.841 120.200 0.171 0.000 1.865 18 E HA 0.115 4.460 4.350 -0.009 0.000 0.269 18 E C 0.365 177.014 176.600 0.081 0.000 1.177 18 E CA -0.092 56.361 56.400 0.088 0.000 0.932 18 E CB 0.168 29.906 29.700 0.063 0.000 1.066 18 E HN 0.589 nan 8.360 nan 0.000 0.405 19 I N 3.758 124.372 120.570 0.073 0.000 2.202 19 I HA -0.146 4.019 4.170 -0.009 0.000 0.242 19 I C 1.014 177.150 176.117 0.031 0.000 1.091 19 I CA 1.145 62.477 61.300 0.053 0.000 1.368 19 I CB -0.591 37.441 38.000 0.053 0.000 1.058 19 I HN 0.519 nan 8.210 nan 0.000 0.410 20 L N 0.851 122.089 121.223 0.025 0.000 2.307 20 L HA 0.304 4.638 4.340 -0.009 0.000 0.284 20 L C 0.680 177.560 176.870 0.016 0.000 1.023 20 L CA -0.256 54.593 54.840 0.015 0.000 0.810 20 L CB 1.438 43.501 42.059 0.007 0.000 1.231 20 L HN 0.003 nan 8.230 nan 0.000 0.423 21 K N 1.864 122.273 120.400 0.016 0.000 2.537 21 K HA 0.354 4.668 4.320 -0.009 0.000 0.206 21 K C 0.079 176.688 176.600 0.016 0.000 1.041 21 K CA -0.164 56.133 56.287 0.018 0.000 1.090 21 K CB 1.156 33.667 32.500 0.019 0.000 0.833 21 K HN 0.871 nan 8.250 nan 0.000 0.493 22 G N 1.985 110.794 108.800 0.015 0.000 2.551 22 G HA2 -0.079 3.875 3.960 -0.009 0.000 0.604 22 G HA3 -0.079 3.875 3.960 -0.009 0.000 0.604 22 G C -0.839 174.075 174.900 0.022 0.000 1.116 22 G CA -0.956 44.154 45.100 0.018 0.000 1.285 22 G HN 0.130 nan 8.290 nan 0.000 0.586 23 I N 1.266 121.852 120.570 0.026 0.000 2.465 23 I HA 0.651 4.815 4.170 -0.009 0.000 0.291 23 I C 0.178 176.323 176.117 0.046 0.000 1.014 23 I CA -0.802 60.517 61.300 0.032 0.000 1.093 23 I CB 2.363 40.380 38.000 0.029 0.000 1.267 23 I HN 0.338 nan 8.210 nan 0.000 0.431 24 S N 6.672 122.401 115.700 0.049 0.000 2.538 24 S HA 0.873 5.338 4.470 -0.009 0.000 0.288 24 S C -0.937 173.699 174.600 0.060 0.000 1.108 24 S CA -0.622 57.617 58.200 0.064 0.000 0.971 24 S CB 2.076 65.311 63.200 0.059 0.000 1.041 24 S HN 0.464 nan 8.310 nan 0.000 0.483 25 L N -0.101 121.167 121.223 0.076 0.000 2.775 25 L HA 0.987 5.322 4.340 -0.009 0.000 0.263 25 L C -0.645 176.274 176.870 0.082 0.000 1.017 25 L CA -0.707 54.174 54.840 0.068 0.000 0.891 25 L CB 1.439 43.538 42.059 0.066 0.000 1.482 25 L HN 0.635 nan 8.230 nan 0.000 0.410 26 S N -0.392 115.348 115.700 0.067 0.000 2.618 26 S HA 0.984 5.449 4.470 -0.009 0.000 0.277 26 S C -1.219 173.418 174.600 0.062 0.000 1.138 26 S CA -0.661 57.581 58.200 0.071 0.000 0.844 26 S CB 2.006 65.238 63.200 0.052 0.000 1.127 26 S HN 0.936 nan 8.310 nan 0.000 0.474 27 V N 1.367 121.316 119.914 0.058 0.000 2.686 27 V HA 0.508 4.623 4.120 -0.009 0.000 0.306 27 V C -0.562 175.548 176.094 0.028 0.000 1.065 27 V CA -0.806 61.520 62.300 0.043 0.000 0.894 27 V CB 1.914 33.754 31.823 0.028 0.000 1.004 27 V HN 0.938 nan 8.190 nan 0.000 0.424 28 K N 2.169 122.583 120.400 0.023 0.000 2.144 28 K HA 0.415 4.730 4.320 -0.009 0.000 0.270 28 K C -0.040 176.550 176.600 -0.015 0.000 1.005 28 K CA -0.731 55.558 56.287 0.005 0.000 0.932 28 K CB 1.288 33.789 32.500 0.003 0.000 1.021 28 K HN 0.573 nan 8.250 nan 0.000 0.462 29 K N 0.601 120.988 120.400 -0.021 0.000 2.511 29 K HA -0.108 4.207 4.320 -0.009 0.000 0.280 29 K C 0.717 177.291 176.600 -0.044 0.000 1.008 29 K CA 1.380 57.646 56.287 -0.035 0.000 1.050 29 K CB -0.021 32.462 32.500 -0.028 0.000 0.889 29 K HN 0.795 nan 8.250 nan 0.000 0.484 30 G N 2.491 111.257 108.800 -0.056 0.000 2.176 30 G HA2 -0.300 3.654 3.960 -0.009 0.000 0.253 30 G HA3 -0.300 3.654 3.960 -0.009 0.000 0.253 30 G C -0.006 174.865 174.900 -0.049 0.000 0.979 30 G CA 0.338 45.403 45.100 -0.058 0.000 0.641 30 G HN 0.679 nan 8.290 nan 0.000 0.530 31 E N -0.361 119.819 120.200 -0.033 0.000 2.331 31 E HA 0.541 4.886 4.350 -0.009 0.000 0.272 31 E C -0.722 175.931 176.600 0.088 0.000 1.036 31 E CA -0.876 55.541 56.400 0.028 0.000 0.864 31 E CB 0.420 30.155 29.700 0.058 0.000 1.035 31 E HN 0.228 nan 8.360 nan 0.000 0.408 32 F N 5.293 125.237 119.950 -0.010 0.000 2.332 32 F HA 0.333 4.856 4.527 -0.008 0.000 0.368 32 F C -1.085 174.712 175.800 -0.004 0.000 1.110 32 F CA -0.991 56.990 58.000 -0.033 0.000 1.087 32 F CB 0.715 39.706 39.000 -0.015 0.000 1.235 32 F HN 0.154 nan 8.300 nan 0.000 0.470 33 V N 4.885 124.988 119.914 0.316 0.000 2.513 33 V HA 0.411 4.526 4.120 -0.009 0.000 0.299 33 V C -0.314 175.838 176.094 0.095 0.000 1.035 33 V CA -0.537 61.837 62.300 0.123 0.000 0.889 33 V CB 1.913 33.781 31.823 0.075 0.000 0.988 33 V HN 0.778 nan 8.190 nan 0.000 0.440 34 S N 4.817 120.510 115.700 -0.011 0.000 2.607 34 S HA 0.843 5.307 4.470 -0.009 0.000 0.303 34 S C -0.818 173.775 174.600 -0.011 0.000 1.086 34 S CA -0.802 57.385 58.200 -0.022 0.000 0.995 34 S CB 2.014 65.154 63.200 -0.100 0.000 1.084 34 S HN 0.477 nan 8.310 nan 0.000 0.507 35 I N 2.264 122.836 120.570 0.003 0.000 2.447 35 I HA 0.502 4.667 4.170 -0.009 0.000 0.287 35 I C -0.419 175.698 176.117 -0.000 0.000 1.023 35 I CA -0.834 60.469 61.300 0.005 0.000 1.083 35 I CB 1.476 39.488 38.000 0.020 0.000 1.245 35 I HN 0.771 nan 8.210 nan 0.000 0.434 36 I N 2.342 122.906 120.570 -0.010 0.000 3.108 36 I HA 1.093 5.258 4.170 -0.009 0.000 0.312 36 I C -0.047 176.065 176.117 -0.008 0.000 1.095 36 I CA -0.720 60.572 61.300 -0.013 0.000 1.000 36 I CB 2.463 40.442 38.000 -0.035 0.000 1.229 36 I HN 0.651 nan 8.210 nan 0.000 0.454 37 G N 1.048 109.845 108.800 -0.005 0.000 2.350 37 G HA2 0.504 4.459 3.960 -0.009 0.000 0.305 37 G HA3 0.504 4.459 3.960 -0.009 0.000 0.305 37 G C -1.089 173.821 174.900 0.018 0.000 1.479 37 G CA -0.391 44.709 45.100 0.000 0.000 0.949 37 G HN 1.154 nan 8.290 nan 0.000 0.651 38 A N 0.389 123.219 122.820 0.017 0.000 2.507 38 A HA 0.617 4.932 4.320 -0.009 0.000 0.235 38 A C 1.309 178.921 177.584 0.047 0.000 1.070 38 A CA 1.149 53.206 52.037 0.033 0.000 0.768 38 A CB 0.212 19.224 19.000 0.020 0.000 1.011 38 A HN 2.220 nan 8.150 nan 0.000 0.502 39 S N 0.133 115.871 115.700 0.063 0.000 2.552 39 S HA 0.393 4.858 4.470 -0.009 0.000 0.289 39 S C 1.468 176.087 174.600 0.031 0.000 1.304 39 S CA 1.169 59.401 58.200 0.053 0.000 1.063 39 S CB -0.209 63.022 63.200 0.051 0.000 0.848 39 S HN 2.472 nan 8.310 nan 0.000 0.499 40 G N 2.702 111.519 108.800 0.028 0.000 2.159 40 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.256 40 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.256 40 G C 0.893 175.799 174.900 0.011 0.000 0.977 40 G CA 0.949 46.059 45.100 0.016 0.000 0.652 40 G HN 1.469 nan 8.290 nan 0.000 0.531 41 S N -0.578 115.131 115.700 0.014 0.000 2.481 41 S HA 0.378 4.842 4.470 -0.009 0.000 0.231 41 S C 2.249 176.853 174.600 0.006 0.000 0.996 41 S CA 1.476 59.681 58.200 0.009 0.000 0.942 41 S CB 0.113 63.319 63.200 0.010 0.000 0.768 41 S HN 2.387 nan 8.310 nan 0.000 0.520 42 G N 1.289 110.092 108.800 0.005 0.000 2.159 42 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.227 42 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.227 42 G C 0.748 175.632 174.900 -0.027 0.000 0.986 42 G CA 0.288 45.386 45.100 -0.004 0.000 0.651 42 G HN 0.494 nan 8.290 nan 0.000 0.523 43 K N 0.542 120.928 120.400 -0.024 0.000 2.009 43 K HA -0.058 4.256 4.320 -0.009 0.000 0.210 43 K C 2.609 179.143 176.600 -0.110 0.000 1.049 43 K CA 1.795 58.060 56.287 -0.037 0.000 0.929 43 K CB -0.308 32.186 32.500 -0.010 0.000 0.714 43 K HN 0.316 nan 8.250 nan 0.000 0.440 44 S N 0.405 116.009 115.700 -0.160 0.000 2.383 44 S HA -0.093 4.371 4.470 -0.009 0.000 0.227 44 S C 2.030 176.199 174.600 -0.719 0.000 1.026 44 S CA 1.479 59.412 58.200 -0.444 0.000 0.981 44 S CB -0.273 62.755 63.200 -0.288 0.000 0.818 44 S HN 0.339 nan 8.310 nan 0.000 0.472 45 T N 2.933 117.313 114.554 -0.290 0.000 2.684 45 T HA -0.113 4.232 4.350 -0.009 0.000 0.267 45 T C 1.762 176.402 174.700 -0.099 0.000 1.036 45 T CA 1.310 63.344 62.100 -0.110 0.000 1.148 45 T CB -0.526 68.344 68.868 0.004 0.000 0.863 45 T HN 0.194 nan 8.240 nan 0.000 0.436 46 L N 0.926 122.095 121.223 -0.090 0.000 2.012 46 L HA -0.003 4.332 4.340 -0.009 0.000 0.210 46 L C 2.233 179.075 176.870 -0.046 0.000 1.073 46 L CA 1.564 56.380 54.840 -0.040 0.000 0.748 46 L CB -0.992 41.059 42.059 -0.014 0.000 0.891 46 L HN 0.191 nan 8.230 nan 0.000 0.431 47 L N -1.283 119.868 121.223 -0.120 0.000 2.042 47 L HA -0.255 4.080 4.340 -0.009 0.000 0.210 47 L C 2.300 179.140 176.870 -0.050 0.000 1.076 47 L CA 1.832 56.635 54.840 -0.063 0.000 0.749 47 L CB -0.653 41.372 42.059 -0.057 0.000 0.893 47 L HN 0.406 nan 8.230 nan 0.000 0.432 48 Y N -1.339 118.983 120.300 0.037 0.000 2.274 48 Y HA -0.215 4.329 4.550 -0.010 0.000 0.290 48 Y C 2.379 178.270 175.900 -0.015 0.000 1.145 48 Y CA 0.747 58.860 58.100 0.022 0.000 1.203 48 Y CB -0.225 38.263 38.460 0.046 0.000 0.984 48 Y HN 0.195 nan 8.280 nan 0.000 0.533 49 I N -0.218 120.416 120.570 0.107 0.000 2.277 49 I HA -0.271 3.894 4.170 -0.009 0.000 0.243 49 I C 2.056 178.228 176.117 0.091 0.000 1.094 49 I CA 1.040 62.383 61.300 0.073 0.000 1.393 49 I CB -0.319 37.680 38.000 -0.002 0.000 1.078 49 I HN 0.214 nan 8.210 nan 0.000 0.417 50 L N 0.390 121.623 121.223 0.018 0.000 2.131 50 L HA -0.134 4.201 4.340 -0.009 0.000 0.210 50 L C 2.259 178.976 176.870 -0.255 0.000 1.092 50 L CA 1.416 56.267 54.840 0.018 0.000 0.759 50 L CB -0.919 41.234 42.059 0.156 0.000 0.903 50 L HN 0.333 nan 8.230 nan 0.000 0.435 51 G N -1.045 107.373 108.800 -0.636 0.000 3.088 51 G HA2 0.202 4.157 3.960 -0.009 0.000 0.212 51 G HA3 0.202 4.157 3.960 -0.009 0.000 0.212 51 G C 1.030 175.938 174.900 0.013 0.000 1.173 51 G CA -0.345 44.304 45.100 -0.751 0.000 0.779 51 G HN 0.364 nan 8.290 nan 0.000 0.540 52 L N -1.506 119.761 121.223 0.074 0.000 4.291 52 L HA -0.200 4.135 4.340 -0.009 0.000 0.413 52 L C 1.570 178.510 176.870 0.117 0.000 1.162 52 L CA 0.018 54.940 54.840 0.136 0.000 0.961 52 L CB -1.863 40.212 42.059 0.025 0.000 2.095 52 L HN 0.271 nan 8.230 nan 0.000 0.838 53 L N -1.132 120.146 121.223 0.091 0.000 2.307 53 L HA 0.201 4.536 4.340 -0.009 0.000 0.211 53 L C 0.483 177.372 176.870 0.032 0.000 1.099 53 L CA 0.878 55.714 54.840 -0.006 0.000 0.816 53 L CB 0.040 42.044 42.059 -0.092 0.000 0.952 53 L HN 0.246 nan 8.230 nan 0.000 0.455 54 D N -0.535 119.929 120.400 0.106 0.000 2.732 54 D HA 0.509 5.144 4.640 -0.009 0.000 0.229 54 D C -0.714 175.580 176.300 -0.010 0.000 1.152 54 D CA -0.276 53.757 54.000 0.055 0.000 0.854 54 D CB 2.275 43.111 40.800 0.060 0.000 1.590 54 D HN -0.075 nan 8.370 nan 0.000 0.468 55 A N 1.806 124.547 122.820 -0.131 0.000 2.316 55 A HA 0.677 4.991 4.320 -0.009 0.000 0.284 55 A C -2.334 174.995 177.584 -0.425 0.000 1.115 55 A CA -1.040 50.684 52.037 -0.522 0.000 0.812 55 A CB 0.285 19.109 19.000 -0.294 0.000 1.064 55 A HN 0.307 nan 8.150 nan 0.000 0.489 56 P HA 0.224 nan 4.420 nan 0.000 0.276 56 P C 0.446 177.628 177.300 -0.197 0.000 1.244 56 P CA -0.106 62.822 63.100 -0.288 0.000 0.801 56 P CB 0.792 32.333 31.700 -0.266 0.000 1.006 57 T N -0.375 114.110 114.554 -0.115 0.000 2.857 57 T HA -0.012 4.332 4.350 -0.009 0.000 0.266 57 T C 0.466 175.126 174.700 -0.067 0.000 1.048 57 T CA 1.297 63.350 62.100 -0.079 0.000 1.139 57 T CB -0.082 68.757 68.868 -0.049 0.000 0.874 57 T HN 0.520 nan 8.240 nan 0.000 0.455 58 E N -1.075 119.087 120.200 -0.063 0.000 2.408 58 E HA 0.537 4.881 4.350 -0.009 0.000 0.275 58 E C -0.310 176.263 176.600 -0.046 0.000 0.935 58 E CA -0.678 55.697 56.400 -0.043 0.000 0.775 58 E CB 2.545 32.233 29.700 -0.021 0.000 1.277 58 E HN 0.306 nan 8.360 nan 0.000 0.455 59 G N 1.450 110.233 108.800 -0.027 0.000 2.592 59 G HA2 -0.113 3.841 3.960 -0.009 0.000 0.684 59 G HA3 -0.113 3.841 3.960 -0.009 0.000 0.684 59 G C -1.276 173.600 174.900 -0.039 0.000 1.291 59 G CA -0.872 44.220 45.100 -0.013 0.000 0.891 59 G HN 0.340 nan 8.290 nan 0.000 0.544 60 K N -1.122 119.259 120.400 -0.033 0.000 2.435 60 K HA 0.726 5.041 4.320 -0.009 0.000 0.251 60 K C -0.856 175.626 176.600 -0.195 0.000 0.954 60 K CA -0.911 55.277 56.287 -0.164 0.000 0.820 60 K CB 2.960 35.303 32.500 -0.262 0.000 1.292 60 K HN 0.509 nan 8.250 nan 0.000 0.436 61 V N 2.751 122.502 119.914 -0.273 0.000 2.604 61 V HA 0.531 4.645 4.120 -0.009 0.000 0.305 61 V C -1.301 174.538 176.094 -0.425 0.000 1.043 61 V CA -0.817 61.398 62.300 -0.142 0.000 0.888 61 V CB 1.211 33.117 31.823 0.138 0.000 0.995 61 V HN 0.552 nan 8.190 nan 0.000 0.429 62 F N 4.693 124.699 119.950 0.095 0.000 2.493 62 F HA 0.709 5.230 4.527 -0.010 0.000 0.329 62 F C -0.405 175.432 175.800 0.062 0.000 1.126 62 F CA -0.721 57.317 58.000 0.064 0.000 0.937 62 F CB 1.813 40.844 39.000 0.051 0.000 1.146 62 F HN 0.291 nan 8.300 nan 0.000 0.442 63 L N 3.342 124.676 121.223 0.184 0.000 2.333 63 L HA 0.484 4.819 4.340 -0.009 0.000 0.280 63 L C 0.248 177.186 176.870 0.113 0.000 1.004 63 L CA -0.264 54.655 54.840 0.132 0.000 0.820 63 L CB 1.197 43.307 42.059 0.084 0.000 1.247 63 L HN 0.748 nan 8.230 nan 0.000 0.416 64 E N 4.110 124.365 120.200 0.092 0.000 2.328 64 E HA -0.279 4.066 4.350 -0.009 0.000 0.233 64 E C 0.981 177.625 176.600 0.073 0.000 1.219 64 E CA 0.705 57.143 56.400 0.064 0.000 0.717 64 E CB -1.455 28.272 29.700 0.045 0.000 1.210 64 E HN 1.253 nan 8.360 nan 0.000 0.381 65 G N 0.065 108.925 108.800 0.101 0.000 2.168 65 G HA2 -0.369 3.586 3.960 -0.009 0.000 0.263 65 G HA3 -0.369 3.586 3.960 -0.009 0.000 0.263 65 G C 0.071 175.066 174.900 0.158 0.000 0.977 65 G CA 1.011 46.165 45.100 0.090 0.000 0.659 65 G HN 0.290 nan 8.290 nan 0.000 0.533 66 K N 0.325 120.847 120.400 0.203 0.000 2.292 66 K HA 0.441 4.755 4.320 -0.009 0.000 0.257 66 K C -0.046 176.685 176.600 0.218 0.000 0.940 66 K CA -0.759 55.648 56.287 0.200 0.000 0.811 66 K CB 2.106 34.665 32.500 0.098 0.000 1.120 66 K HN 0.288 nan 8.250 nan 0.000 0.428 67 E N 2.298 122.625 120.200 0.211 0.000 2.376 67 E HA 0.033 4.378 4.350 -0.009 0.000 0.266 67 E C -0.749 175.786 176.600 -0.110 0.000 1.009 67 E CA -0.341 56.008 56.400 -0.084 0.000 0.902 67 E CB 0.745 30.394 29.700 -0.084 0.000 0.972 67 E HN 0.184 nan 8.360 nan 0.000 0.439 68 V N 4.723 124.519 119.914 -0.196 0.000 2.498 68 V HA 0.030 4.145 4.120 -0.009 0.000 0.279 68 V C 0.144 176.120 176.094 -0.197 0.000 1.048 68 V CA -0.237 61.922 62.300 -0.235 0.000 0.967 68 V CB 1.400 32.987 31.823 -0.394 0.000 0.988 68 V HN 0.685 nan 8.190 nan 0.000 0.473 69 D N 3.339 123.631 120.400 -0.181 0.000 2.359 69 D HA 0.223 4.857 4.640 -0.009 0.000 0.230 69 D C 0.057 176.289 176.300 -0.114 0.000 1.118 69 D CA -0.212 53.743 54.000 -0.075 0.000 0.844 69 D CB 0.944 41.719 40.800 -0.042 0.000 1.059 69 D HN 0.508 nan 8.370 nan 0.000 0.493 70 Y N 1.263 121.541 120.300 -0.036 0.000 2.490 70 Y HA -0.032 4.514 4.550 -0.008 0.000 0.281 70 Y C 2.451 178.337 175.900 -0.023 0.000 1.174 70 Y CA 0.590 58.673 58.100 -0.029 0.000 1.295 70 Y CB 0.311 38.752 38.460 -0.033 0.000 1.062 70 Y HN 0.428 nan 8.280 nan 0.000 0.522 71 T N -2.973 111.640 114.554 0.098 0.000 3.067 71 T HA -0.044 4.301 4.350 -0.009 0.000 0.261 71 T C 0.677 175.393 174.700 0.027 0.000 1.110 71 T CA 0.211 62.344 62.100 0.055 0.000 1.113 71 T CB -0.102 68.789 68.868 0.037 0.000 0.917 71 T HN 0.094 nan 8.240 nan 0.000 0.499 72 N N 1.259 119.967 118.700 0.013 0.000 2.476 72 N HA 0.149 4.884 4.740 -0.009 0.000 0.257 72 N C 0.578 176.085 175.510 -0.004 0.000 0.970 72 N CA -0.189 52.862 53.050 0.002 0.000 0.938 72 N CB 1.923 40.407 38.487 -0.005 0.000 1.144 72 N HN 0.421 nan 8.380 nan 0.000 0.500 73 E N 3.213 123.413 120.200 -0.000 0.000 2.085 73 E HA -0.173 4.171 4.350 -0.009 0.000 0.194 73 E C 0.896 177.488 176.600 -0.013 0.000 0.994 73 E CA 1.135 57.532 56.400 -0.004 0.000 0.801 73 E CB 0.344 30.039 29.700 -0.007 0.000 0.743 73 E HN 0.464 nan 8.360 nan 0.000 0.453 74 K N 0.352 120.745 120.400 -0.012 0.000 2.057 74 K HA -0.135 4.179 4.320 -0.009 0.000 0.207 74 K C 2.009 178.602 176.600 -0.013 0.000 1.049 74 K CA 0.970 57.250 56.287 -0.012 0.000 0.931 74 K CB -0.070 32.425 32.500 -0.009 0.000 0.714 74 K HN 0.174 nan 8.250 nan 0.000 0.440 75 E N 0.822 121.012 120.200 -0.016 0.000 2.152 75 E HA -0.121 4.223 4.350 -0.009 0.000 0.192 75 E C 2.038 178.618 176.600 -0.034 0.000 0.983 75 E CA 0.407 56.794 56.400 -0.021 0.000 0.818 75 E CB -0.196 29.489 29.700 -0.023 0.000 0.758 75 E HN 0.101 nan 8.360 nan 0.000 0.467 76 L N 1.044 122.239 121.223 -0.046 0.000 2.056 76 L HA -0.106 4.228 4.340 -0.009 0.000 0.207 76 L C 2.191 179.040 176.870 -0.035 0.000 1.078 76 L CA 1.540 56.337 54.840 -0.072 0.000 0.749 76 L CB -0.553 41.458 42.059 -0.081 0.000 0.901 76 L HN -0.081 nan 8.230 nan 0.000 0.433 77 S N -0.437 115.252 115.700 -0.018 0.000 2.370 77 S HA -0.195 4.269 4.470 -0.009 0.000 0.226 77 S C 1.809 176.417 174.600 0.014 0.000 1.033 77 S CA 1.572 59.771 58.200 -0.003 0.000 1.011 77 S CB -0.619 62.575 63.200 -0.010 0.000 0.852 77 S HN 0.454 nan 8.310 nan 0.000 0.457 78 L N 1.651 122.877 121.223 0.005 0.000 1.989 78 L HA -0.064 4.271 4.340 -0.009 0.000 0.211 78 L C 2.104 178.987 176.870 0.021 0.000 1.071 78 L CA 1.618 56.465 54.840 0.012 0.000 0.749 78 L CB -0.857 41.204 42.059 0.004 0.000 0.890 78 L HN 0.286 nan 8.230 nan 0.000 0.431 79 L N -0.112 121.116 121.223 0.008 0.000 2.017 79 L HA -0.207 4.127 4.340 -0.009 0.000 0.208 79 L C 2.775 179.673 176.870 0.047 0.000 1.073 79 L CA 2.138 56.986 54.840 0.012 0.000 0.745 79 L CB -0.863 41.184 42.059 -0.020 0.000 0.894 79 L HN 0.404 nan 8.230 nan 0.000 0.432 80 R N -0.362 120.176 120.500 0.063 0.000 2.096 80 R HA -0.217 4.117 4.340 -0.009 0.000 0.240 80 R C 2.088 178.493 176.300 0.175 0.000 1.139 80 R CA 2.346 58.535 56.100 0.149 0.000 0.952 80 R CB -0.425 29.970 30.300 0.158 0.000 0.854 80 R HN 0.614 nan 8.270 nan 0.000 0.436 81 N N -0.502 118.272 118.700 0.123 0.000 2.244 81 N HA -0.107 4.628 4.740 -0.009 0.000 0.183 81 N C 1.767 177.332 175.510 0.091 0.000 1.016 81 N CA 0.738 53.859 53.050 0.117 0.000 0.866 81 N CB 0.006 38.541 38.487 0.079 0.000 0.980 81 N HN 0.217 nan 8.380 nan 0.000 0.430 82 R N 0.524 121.065 120.500 0.069 0.000 2.119 82 R HA 0.081 4.415 4.340 -0.009 0.000 0.222 82 R C 1.289 177.619 176.300 0.049 0.000 1.088 82 R CA 0.852 56.983 56.100 0.050 0.000 0.984 82 R CB 0.212 30.533 30.300 0.035 0.000 0.884 82 R HN 0.165 nan 8.270 nan 0.000 0.447 83 K N -0.506 119.930 120.400 0.060 0.000 2.474 83 K HA 0.275 4.589 4.320 -0.009 0.000 0.204 83 K C 0.393 177.015 176.600 0.036 0.000 1.220 83 K CA 0.291 56.605 56.287 0.045 0.000 0.966 83 K CB 1.033 33.562 32.500 0.048 0.000 1.049 83 K HN 0.039 nan 8.250 nan 0.000 0.554 84 L N 0.156 121.418 121.223 0.065 0.000 2.370 84 L HA 0.598 4.933 4.340 -0.009 0.000 0.266 84 L C 0.056 176.892 176.870 -0.057 0.000 1.002 84 L CA -1.131 53.704 54.840 -0.009 0.000 0.818 84 L CB 2.144 44.244 42.059 0.068 0.000 1.325 84 L HN -0.059 nan 8.230 nan 0.000 0.418 85 G N 0.699 109.347 108.800 -0.253 0.000 2.519 85 G HA2 0.791 4.746 3.960 -0.009 0.000 0.307 85 G HA3 0.791 4.746 3.960 -0.009 0.000 0.307 85 G C -1.710 172.926 174.900 -0.439 0.000 1.266 85 G CA -0.313 44.699 45.100 -0.145 0.000 0.970 85 G HN 0.259 nan 8.290 nan 0.000 0.481 86 F N -0.117 119.880 119.950 0.080 0.000 2.565 86 F HA 0.618 5.140 4.527 -0.008 0.000 0.313 86 F C -0.162 175.582 175.800 -0.094 0.000 1.091 86 F CA -0.891 57.074 58.000 -0.058 0.000 0.915 86 F CB 2.881 41.823 39.000 -0.097 0.000 1.208 86 F HN 0.298 nan 8.300 nan 0.000 0.453 87 V N 3.454 123.320 119.914 -0.080 0.000 2.638 87 V HA 0.556 4.670 4.120 -0.009 0.000 0.306 87 V C -0.843 175.167 176.094 -0.139 0.000 1.052 87 V CA -0.959 61.375 62.300 0.056 0.000 0.885 87 V CB 1.748 33.715 31.823 0.241 0.000 0.999 87 V HN 0.585 nan 8.190 nan 0.000 0.424 88 F N 0.953 121.096 119.950 0.321 0.000 2.679 88 F HA 0.416 4.938 4.527 -0.009 0.000 0.341 88 F C 1.423 177.266 175.800 0.073 0.000 1.095 88 F CA -0.710 57.454 58.000 0.272 0.000 1.004 88 F CB 1.581 40.834 39.000 0.422 0.000 1.388 88 F HN 0.498 nan 8.300 nan 0.000 0.505 89 Q N 0.319 120.203 119.800 0.140 0.000 2.135 89 Q HA -0.075 4.260 4.340 -0.009 0.000 0.204 89 Q C -0.318 175.277 176.000 -0.675 0.000 0.981 89 Q CA 1.527 57.147 55.803 -0.305 0.000 0.856 89 Q CB -0.066 28.350 28.738 -0.538 0.000 0.902 89 Q HN 0.483 nan 8.270 nan 0.000 0.425 90 F N -0.647 119.147 119.950 -0.260 0.000 2.379 90 F HA 0.211 4.733 4.527 -0.009 0.000 0.332 90 F C 0.891 176.196 175.800 -0.824 0.000 1.096 90 F CA -0.485 57.068 58.000 -0.745 0.000 1.105 90 F CB 0.964 39.450 39.000 -0.857 0.000 1.189 90 F HN 0.062 nan 8.300 nan 0.000 0.515 91 H N 0.148 119.082 119.070 -0.226 0.000 2.582 91 H HA 0.087 4.637 4.556 -0.009 0.000 0.269 91 H C -0.482 174.876 175.328 0.048 0.000 0.962 91 H CA 0.054 56.075 56.048 -0.044 0.000 1.230 91 H CB -0.075 29.696 29.762 0.015 0.000 1.445 91 H HN 0.543 nan 8.280 nan 0.000 0.528 92 Y N 0.081 120.519 120.300 0.229 0.000 3.305 92 Y HA -0.233 4.311 4.550 -0.010 0.000 0.212 92 Y C -0.119 175.866 175.900 0.140 0.000 1.248 92 Y CA -0.477 57.707 58.100 0.140 0.000 1.359 92 Y CB -2.576 35.947 38.460 0.105 0.000 1.407 92 Y HN 0.182 nan 8.280 nan 0.000 0.572 93 L N 0.557 121.920 121.223 0.232 0.000 2.466 93 L HA 0.316 4.651 4.340 -0.009 0.000 0.257 93 L C 0.931 177.887 176.870 0.143 0.000 1.189 93 L CA -0.653 54.289 54.840 0.170 0.000 0.813 93 L CB 0.584 42.717 42.059 0.123 0.000 1.118 93 L HN 0.111 nan 8.230 nan 0.000 0.471 94 I N 3.034 123.669 120.570 0.109 0.000 2.297 94 I HA 0.161 4.326 4.170 -0.009 0.000 0.291 94 I C -1.360 174.809 176.117 0.088 0.000 1.033 94 I CA -1.470 59.885 61.300 0.093 0.000 1.253 94 I CB 1.462 39.507 38.000 0.075 0.000 1.396 94 I HN 0.428 nan 8.210 nan 0.000 0.476 95 P HA -0.145 nan 4.420 nan 0.000 0.229 95 P C 0.809 178.211 177.300 0.169 0.000 1.160 95 P CA 1.042 64.239 63.100 0.161 0.000 0.777 95 P CB 0.164 32.011 31.700 0.246 0.000 0.814 96 E N -0.053 120.224 120.200 0.129 0.000 2.502 96 E HA 0.024 4.369 4.350 -0.009 0.000 0.194 96 E C 0.430 177.066 176.600 0.061 0.000 1.062 96 E CA 0.153 56.621 56.400 0.113 0.000 0.867 96 E CB -0.272 29.482 29.700 0.090 0.000 0.888 96 E HN 0.312 nan 8.360 nan 0.000 0.510 97 L N 2.011 123.258 121.223 0.040 0.000 2.331 97 L HA 0.281 4.616 4.340 -0.009 0.000 0.275 97 L C 0.734 177.597 176.870 -0.011 0.000 1.022 97 L CA -0.902 53.950 54.840 0.019 0.000 0.812 97 L CB 1.813 43.889 42.059 0.029 0.000 1.257 97 L HN -0.030 nan 8.230 nan 0.000 0.435 98 T N -1.292 113.252 114.554 -0.017 0.000 2.748 98 T HA 0.198 4.543 4.350 -0.009 0.000 0.304 98 T C 1.244 175.927 174.700 -0.028 0.000 1.041 98 T CA 0.037 62.114 62.100 -0.037 0.000 1.033 98 T CB 1.132 69.984 68.868 -0.027 0.000 0.995 98 T HN 0.673 nan 8.240 nan 0.000 0.536 99 A N 0.725 123.521 122.820 -0.040 0.000 1.883 99 A HA -0.024 4.290 4.320 -0.009 0.000 0.217 99 A C 2.201 179.779 177.584 -0.009 0.000 1.186 99 A CA 1.728 53.748 52.037 -0.028 0.000 0.624 99 A CB -1.100 17.875 19.000 -0.042 0.000 0.822 99 A HN 0.830 nan 8.150 nan 0.000 0.444 100 L N 0.251 121.469 121.223 -0.009 0.000 1.989 100 L HA -0.194 4.141 4.340 -0.009 0.000 0.211 100 L C 2.219 179.097 176.870 0.014 0.000 1.071 100 L CA 2.575 57.416 54.840 0.003 0.000 0.749 100 L CB -0.954 41.106 42.059 0.002 0.000 0.890 100 L HN 0.557 nan 8.230 nan 0.000 0.431 101 E N -0.669 119.538 120.200 0.012 0.000 2.085 101 E HA -0.236 4.109 4.350 -0.009 0.000 0.194 101 E C 2.006 178.623 176.600 0.029 0.000 0.994 101 E CA 1.219 57.631 56.400 0.020 0.000 0.801 101 E CB -0.275 29.435 29.700 0.017 0.000 0.743 101 E HN 0.567 nan 8.360 nan 0.000 0.453 102 N N 0.485 119.203 118.700 0.029 0.000 2.149 102 N HA -0.137 4.598 4.740 -0.009 0.000 0.188 102 N C 1.894 177.438 175.510 0.055 0.000 1.019 102 N CA 1.015 54.092 53.050 0.046 0.000 0.857 102 N CB 0.054 38.569 38.487 0.046 0.000 0.997 102 N HN 0.035 nan 8.380 nan 0.000 0.426 103 V N 2.082 122.022 119.914 0.045 0.000 2.453 103 V HA -0.141 3.974 4.120 -0.009 0.000 0.247 103 V C 2.152 178.278 176.094 0.053 0.000 1.048 103 V CA 1.103 63.434 62.300 0.050 0.000 1.049 103 V CB -0.404 31.441 31.823 0.037 0.000 0.672 103 V HN 0.341 nan 8.190 nan 0.000 0.457 104 I N -2.815 117.781 120.570 0.045 0.000 3.419 104 I HA 0.027 4.191 4.170 -0.009 0.000 0.286 104 I C 2.115 178.259 176.117 0.045 0.000 1.268 104 I CA 0.501 61.827 61.300 0.044 0.000 1.414 104 I CB -0.563 37.459 38.000 0.036 0.000 1.074 104 I HN 0.001 nan 8.210 nan 0.000 0.457 105 V N 3.115 123.058 119.914 0.048 0.000 2.233 105 V HA -0.229 3.886 4.120 -0.009 0.000 0.252 105 V C 0.279 176.403 176.094 0.051 0.000 1.063 105 V CA 2.953 65.282 62.300 0.048 0.000 1.032 105 V CB -2.132 29.724 31.823 0.055 0.000 0.645 105 V HN 0.443 nan 8.190 nan 0.000 0.446 106 P HA -0.165 nan 4.420 nan 0.000 0.220 106 P C 1.770 179.103 177.300 0.055 0.000 1.148 106 P CA 1.749 64.889 63.100 0.066 0.000 0.803 106 P CB -0.122 31.630 31.700 0.087 0.000 0.782 107 M N -0.870 118.760 119.600 0.050 0.000 2.099 107 M HA -0.070 4.405 4.480 -0.009 0.000 0.262 107 M C 2.440 178.761 176.300 0.034 0.000 1.067 107 M CA 1.672 56.997 55.300 0.042 0.000 1.124 107 M CB -1.056 31.568 32.600 0.040 0.000 1.353 107 M HN -0.152 nan 8.290 nan 0.000 0.410 108 L N 0.286 121.529 121.223 0.033 0.000 2.079 108 L HA -0.215 4.120 4.340 -0.009 0.000 0.210 108 L C 2.622 179.508 176.870 0.025 0.000 1.081 108 L CA 1.355 56.212 54.840 0.027 0.000 0.752 108 L CB -0.870 41.204 42.059 0.026 0.000 0.896 108 L HN 0.358 nan 8.230 nan 0.000 0.433 109 K N 0.042 120.460 120.400 0.030 0.000 2.147 109 K HA -0.167 4.148 4.320 -0.009 0.000 0.205 109 K C 1.865 178.481 176.600 0.025 0.000 1.049 109 K CA 1.225 57.528 56.287 0.027 0.000 0.936 109 K CB 0.127 32.646 32.500 0.032 0.000 0.722 109 K HN 0.187 nan 8.250 nan 0.000 0.446 110 M N -0.662 118.956 119.600 0.028 0.000 2.495 110 M HA 0.165 4.639 4.480 -0.009 0.000 0.237 110 M C 1.042 177.354 176.300 0.020 0.000 1.131 110 M CA 0.844 56.160 55.300 0.026 0.000 1.032 110 M CB 0.300 32.918 32.600 0.031 0.000 1.513 110 M HN 0.425 nan 8.290 nan 0.000 0.488 111 G N 1.196 110.007 108.800 0.019 0.000 2.157 111 G HA2 -0.251 3.704 3.960 -0.009 0.000 0.239 111 G HA3 -0.251 3.704 3.960 -0.009 0.000 0.239 111 G C 0.269 175.178 174.900 0.015 0.000 0.982 111 G CA 0.138 45.247 45.100 0.015 0.000 0.650 111 G HN 0.454 nan 8.290 nan 0.000 0.527 112 K N 1.281 121.691 120.400 0.017 0.000 2.451 112 K HA 0.366 4.681 4.320 -0.009 0.000 0.280 112 K C -1.948 174.660 176.600 0.015 0.000 1.020 112 K CA -1.236 55.061 56.287 0.016 0.000 1.008 112 K CB 0.500 33.012 32.500 0.020 0.000 0.917 112 K HN 0.065 nan 8.250 nan 0.000 0.478 113 P HA 0.006 nan 4.420 nan 0.000 0.268 113 P C -0.469 176.839 177.300 0.012 0.000 1.205 113 P CA -0.159 62.948 63.100 0.010 0.000 0.771 113 P CB 0.668 32.373 31.700 0.007 0.000 0.858 114 K N 2.697 123.104 120.400 0.013 0.000 2.063 114 K HA -0.196 4.118 4.320 -0.009 0.000 0.208 114 K C 1.793 178.402 176.600 0.014 0.000 1.048 114 K CA 1.643 57.938 56.287 0.014 0.000 0.928 114 K CB -0.489 32.019 32.500 0.013 0.000 0.713 114 K HN 0.383 nan 8.250 nan 0.000 0.442 115 K N 1.309 121.716 120.400 0.011 0.000 2.009 115 K HA -0.224 4.091 4.320 -0.009 0.000 0.210 115 K C 2.271 178.878 176.600 0.011 0.000 1.049 115 K CA 1.828 58.121 56.287 0.010 0.000 0.929 115 K CB -0.101 32.403 32.500 0.007 0.000 0.714 115 K HN 0.268 nan 8.250 nan 0.000 0.440 116 E N -0.200 120.005 120.200 0.009 0.000 2.058 116 E HA -0.218 4.126 4.350 -0.009 0.000 0.194 116 E C 1.868 178.477 176.600 0.016 0.000 0.997 116 E CA 1.130 57.534 56.400 0.007 0.000 0.801 116 E CB -0.168 29.534 29.700 0.004 0.000 0.746 116 E HN 0.463 nan 8.360 nan 0.000 0.450 117 A N 1.378 124.210 122.820 0.019 0.000 1.865 117 A HA -0.255 4.060 4.320 -0.009 0.000 0.217 117 A C 2.052 179.656 177.584 0.033 0.000 1.191 117 A CA 1.976 54.030 52.037 0.028 0.000 0.623 117 A CB -0.476 18.540 19.000 0.027 0.000 0.826 117 A HN 0.156 nan 8.150 nan 0.000 0.444 118 K N -0.471 119.945 120.400 0.028 0.000 2.147 118 K HA -0.155 4.160 4.320 -0.009 0.000 0.205 118 K C 2.007 178.629 176.600 0.037 0.000 1.049 118 K CA 1.544 57.848 56.287 0.029 0.000 0.936 118 K CB -0.158 32.355 32.500 0.022 0.000 0.722 118 K HN 0.645 nan 8.250 nan 0.000 0.446 119 E N 0.275 120.497 120.200 0.035 0.000 2.047 119 E HA -0.206 4.139 4.350 -0.009 0.000 0.191 119 E C 2.165 178.811 176.600 0.077 0.000 0.987 119 E CA 0.901 57.327 56.400 0.044 0.000 0.799 119 E CB -0.028 29.685 29.700 0.022 0.000 0.752 119 E HN 0.204 nan 8.360 nan 0.000 0.449 120 R N 0.556 121.098 120.500 0.069 0.000 2.073 120 R HA -0.123 4.211 4.340 -0.009 0.000 0.234 120 R C 2.439 178.819 176.300 0.134 0.000 1.134 120 R CA 1.674 57.842 56.100 0.114 0.000 0.952 120 R CB -0.531 29.816 30.300 0.078 0.000 0.850 120 R HN 0.201 nan 8.270 nan 0.000 0.433 121 G N 0.181 109.030 108.800 0.082 0.000 2.450 121 G HA2 -0.277 3.678 3.960 -0.009 0.000 0.220 121 G HA3 -0.277 3.678 3.960 -0.009 0.000 0.220 121 G C 1.105 176.035 174.900 0.050 0.000 1.130 121 G CA 0.981 46.117 45.100 0.059 0.000 0.760 121 G HN 0.460 nan 8.290 nan 0.000 0.557 122 E N -0.945 119.294 120.200 0.064 0.000 2.076 122 E HA -0.061 4.283 4.350 -0.009 0.000 0.190 122 E C 2.040 178.683 176.600 0.072 0.000 0.979 122 E CA 0.589 57.020 56.400 0.053 0.000 0.807 122 E CB -0.219 29.512 29.700 0.052 0.000 0.761 122 E HN 0.553 nan 8.360 nan 0.000 0.454 123 Y N 1.682 121.980 120.300 -0.003 0.000 2.128 123 Y HA -0.231 4.318 4.550 -0.002 0.000 0.284 123 Y C 1.881 177.777 175.900 -0.007 0.000 1.154 123 Y CA 1.486 59.583 58.100 -0.005 0.000 1.149 123 Y CB -0.309 38.149 38.460 -0.004 0.000 0.976 123 Y HN -0.065 nan 8.280 nan 0.000 0.505 124 L N -0.417 120.737 121.223 -0.115 0.000 2.046 124 L HA -0.255 4.080 4.340 -0.009 0.000 0.208 124 L C 2.545 179.304 176.870 -0.185 0.000 1.077 124 L CA 1.418 56.135 54.840 -0.206 0.000 0.747 124 L CB -0.663 41.381 42.059 -0.026 0.000 0.896 124 L HN 0.308 nan 8.230 nan 0.000 0.432 125 L N -1.124 120.038 121.223 -0.103 0.000 2.093 125 L HA -0.164 4.171 4.340 -0.009 0.000 0.208 125 L C 2.705 179.512 176.870 -0.106 0.000 1.085 125 L CA 0.858 55.647 54.840 -0.085 0.000 0.755 125 L CB -0.349 41.682 42.059 -0.046 0.000 0.904 125 L HN 0.215 nan 8.230 nan 0.000 0.435 126 S N -0.374 115.254 115.700 -0.119 0.000 2.348 126 S HA -0.267 4.197 4.470 -0.009 0.000 0.221 126 S C 1.835 176.338 174.600 -0.162 0.000 1.033 126 S CA 1.510 59.641 58.200 -0.115 0.000 1.010 126 S CB -0.276 62.872 63.200 -0.086 0.000 0.891 126 S HN 0.421 nan 8.310 nan 0.000 0.442 127 E N 0.743 120.775 120.200 -0.280 0.000 2.147 127 E HA -0.144 4.201 4.350 -0.009 0.000 0.199 127 E C 0.925 177.419 176.600 -0.178 0.000 1.005 127 E CA 0.927 57.155 56.400 -0.287 0.000 0.810 127 E CB -0.080 29.341 29.700 -0.465 0.000 0.736 127 E HN 0.431 nan 8.360 nan 0.000 0.460 128 L N -0.553 120.576 121.223 -0.156 0.000 2.872 128 L HA 0.305 4.639 4.340 -0.009 0.000 0.245 128 L C 0.870 177.679 176.870 -0.101 0.000 1.211 128 L CA 0.181 54.947 54.840 -0.123 0.000 1.013 128 L CB 0.477 42.465 42.059 -0.119 0.000 1.326 128 L HN 0.316 nan 8.230 nan 0.000 0.525 129 G N 1.049 109.794 108.800 -0.091 0.000 2.225 129 G HA2 -0.269 3.685 3.960 -0.009 0.000 0.264 129 G HA3 -0.269 3.685 3.960 -0.009 0.000 0.264 129 G C 0.300 175.161 174.900 -0.066 0.000 1.060 129 G CA 0.190 45.247 45.100 -0.072 0.000 0.833 129 G HN 0.407 nan 8.290 nan 0.000 0.498 130 L N -0.667 120.516 121.223 -0.067 0.000 3.386 130 L HA 0.284 4.618 4.340 -0.009 0.000 0.307 130 L C 2.419 179.260 176.870 -0.049 0.000 1.235 130 L CA 0.373 55.178 54.840 -0.058 0.000 1.056 130 L CB 0.200 42.221 42.059 -0.063 0.000 1.453 130 L HN 0.280 nan 8.230 nan 0.000 0.615 131 G N 0.206 108.978 108.800 -0.047 0.000 2.517 131 G HA2 -0.266 3.688 3.960 -0.009 0.000 0.222 131 G HA3 -0.266 3.688 3.960 -0.009 0.000 0.222 131 G C 0.828 175.712 174.900 -0.028 0.000 1.109 131 G CA 1.186 46.265 45.100 -0.035 0.000 0.746 131 G HN 0.325 nan 8.290 nan 0.000 0.576 132 D N -0.418 119.964 120.400 -0.030 0.000 2.349 132 D HA 0.097 4.731 4.640 -0.009 0.000 0.214 132 D C 1.618 177.900 176.300 -0.030 0.000 1.063 132 D CA 0.373 54.357 54.000 -0.026 0.000 0.847 132 D CB 0.344 41.129 40.800 -0.025 0.000 0.933 132 D HN 0.237 nan 8.370 nan 0.000 0.513 133 K N 0.421 120.800 120.400 -0.036 0.000 2.469 133 K HA 0.257 4.572 4.320 -0.009 0.000 0.204 133 K C 1.716 178.291 176.600 -0.042 0.000 1.047 133 K CA -0.132 56.130 56.287 -0.042 0.000 1.072 133 K CB 1.002 33.471 32.500 -0.050 0.000 0.863 133 K HN 0.113 nan 8.250 nan 0.000 0.530 134 L N 1.196 122.400 121.223 -0.032 0.000 2.043 134 L HA -0.228 4.107 4.340 -0.009 0.000 0.212 134 L C 2.226 179.079 176.870 -0.028 0.000 1.075 134 L CA 2.033 56.858 54.840 -0.026 0.000 0.752 134 L CB -0.669 41.380 42.059 -0.016 0.000 0.891 134 L HN 0.186 nan 8.230 nan 0.000 0.432 135 S N -1.683 113.999 115.700 -0.030 0.000 2.556 135 S HA 0.118 4.583 4.470 -0.009 0.000 0.216 135 S C 0.859 175.428 174.600 -0.051 0.000 0.970 135 S CA -0.583 57.599 58.200 -0.031 0.000 0.912 135 S CB 0.037 63.224 63.200 -0.021 0.000 0.790 135 S HN 0.126 nan 8.310 nan 0.000 0.504 136 R N 2.854 123.315 120.500 -0.065 0.000 2.537 136 R HA 0.329 4.664 4.340 -0.009 0.000 0.280 136 R C 0.119 176.330 176.300 -0.149 0.000 1.058 136 R CA -0.014 56.025 56.100 -0.102 0.000 1.057 136 R CB 0.080 30.323 30.300 -0.095 0.000 0.973 136 R HN 0.275 nan 8.270 nan 0.000 0.438 137 K N 3.641 123.890 120.400 -0.253 0.000 2.237 137 K HA 0.132 4.447 4.320 -0.009 0.000 0.270 137 K C -1.572 174.770 176.600 -0.430 0.000 1.015 137 K CA -1.941 54.109 56.287 -0.394 0.000 0.949 137 K CB 0.358 32.441 32.500 -0.695 0.000 0.976 137 K HN 0.185 nan 8.250 nan 0.000 0.472 138 P HA -0.179 nan 4.420 nan 0.000 0.216 138 P C 0.944 178.173 177.300 -0.119 0.000 1.150 138 P CA 1.539 64.552 63.100 -0.145 0.000 0.843 138 P CB -0.163 31.527 31.700 -0.018 0.000 0.787 139 Y N -0.983 119.331 120.300 0.022 0.000 2.616 139 Y HA 0.063 4.608 4.550 -0.009 0.000 0.296 139 Y C 1.634 177.542 175.900 0.014 0.000 1.154 139 Y CA 0.361 58.474 58.100 0.021 0.000 1.325 139 Y CB -1.535 36.938 38.460 0.022 0.000 1.007 139 Y HN 0.049 nan 8.280 nan 0.000 0.542 140 E N 1.033 121.150 120.200 -0.139 0.000 2.230 140 E HA 0.108 4.452 4.350 -0.009 0.000 0.192 140 E C 0.224 176.801 176.600 -0.038 0.000 0.987 140 E CA 0.029 56.396 56.400 -0.055 0.000 0.841 140 E CB 0.155 29.777 29.700 -0.130 0.000 0.783 140 E HN 0.398 nan 8.360 nan 0.000 0.481 141 L N 1.978 123.164 121.223 -0.062 0.000 2.371 141 L HA 0.145 4.480 4.340 -0.009 0.000 0.272 141 L C 0.726 177.576 176.870 -0.032 0.000 1.124 141 L CA -0.731 54.075 54.840 -0.056 0.000 0.816 141 L CB 1.041 43.051 42.059 -0.082 0.000 1.129 141 L HN 0.062 nan 8.230 nan 0.000 0.448 142 S N 1.150 116.827 115.700 -0.038 0.000 2.608 142 S HA 0.179 4.644 4.470 -0.009 0.000 0.261 142 S C 1.265 175.828 174.600 -0.062 0.000 1.314 142 S CA -0.237 57.947 58.200 -0.026 0.000 0.992 142 S CB 1.319 64.503 63.200 -0.026 0.000 0.935 142 S HN 0.784 nan 8.310 nan 0.000 0.564 143 G N 0.747 109.534 108.800 -0.022 0.000 2.476 143 G HA2 -0.069 3.885 3.960 -0.009 0.000 0.218 143 G HA3 -0.069 3.885 3.960 -0.009 0.000 0.218 143 G C 1.377 176.170 174.900 -0.179 0.000 1.164 143 G CA 0.699 45.787 45.100 -0.021 0.000 0.768 143 G HN 1.027 nan 8.290 nan 0.000 0.560 144 G N 0.416 109.161 108.800 -0.091 0.000 2.418 144 G HA2 -0.126 3.828 3.960 -0.009 0.000 0.217 144 G HA3 -0.126 3.828 3.960 -0.009 0.000 0.217 144 G C 1.645 176.455 174.900 -0.149 0.000 1.158 144 G CA 1.119 46.159 45.100 -0.101 0.000 0.771 144 G HN 0.537 nan 8.290 nan 0.000 0.545 145 E N 0.067 120.183 120.200 -0.140 0.000 2.072 145 E HA -0.112 4.232 4.350 -0.009 0.000 0.191 145 E C 2.681 179.168 176.600 -0.189 0.000 0.985 145 E CA 0.789 57.107 56.400 -0.136 0.000 0.801 145 E CB -0.117 29.523 29.700 -0.100 0.000 0.750 145 E HN 0.496 nan 8.360 nan 0.000 0.452 146 Q N 0.403 120.032 119.800 -0.286 0.000 2.124 146 Q HA -0.242 4.093 4.340 -0.009 0.000 0.202 146 Q C 2.195 177.927 176.000 -0.447 0.000 0.977 146 Q CA 1.240 56.821 55.803 -0.371 0.000 0.850 146 Q CB -0.097 28.355 28.738 -0.476 0.000 0.901 146 Q HN 0.132 nan 8.270 nan 0.000 0.429 147 Q N 0.997 120.443 119.800 -0.590 0.000 2.084 147 Q HA -0.138 4.196 4.340 -0.009 0.000 0.202 147 Q C 1.806 177.751 176.000 -0.092 0.000 0.978 147 Q CA 1.539 57.230 55.803 -0.186 0.000 0.844 147 Q CB 0.048 28.761 28.738 -0.043 0.000 0.898 147 Q HN 0.219 nan 8.270 nan 0.000 0.426 148 R N -0.911 119.511 120.500 -0.130 0.000 2.120 148 R HA -0.080 4.255 4.340 -0.009 0.000 0.234 148 R C 2.217 178.476 176.300 -0.068 0.000 1.123 148 R CA 1.322 57.358 56.100 -0.106 0.000 0.975 148 R CB -0.358 29.874 30.300 -0.114 0.000 0.866 148 R HN 0.174 nan 8.270 nan 0.000 0.446 149 V N 1.160 121.036 119.914 -0.063 0.000 2.295 149 V HA -0.251 3.863 4.120 -0.009 0.000 0.246 149 V C 2.526 178.638 176.094 0.030 0.000 1.049 149 V CA 2.011 64.298 62.300 -0.022 0.000 1.024 149 V CB -0.770 31.039 31.823 -0.024 0.000 0.648 149 V HN 0.383 nan 8.190 nan 0.000 0.447 150 A N -0.062 122.794 122.820 0.060 0.000 1.908 150 A HA -0.189 4.125 4.320 -0.009 0.000 0.218 150 A C 2.175 179.839 177.584 0.134 0.000 1.181 150 A CA 2.046 54.172 52.037 0.147 0.000 0.627 150 A CB -0.568 18.574 19.000 0.237 0.000 0.818 150 A HN 0.533 nan 8.150 nan 0.000 0.445 151 I N -0.322 120.297 120.570 0.081 0.000 2.202 151 I HA -0.258 3.906 4.170 -0.009 0.000 0.242 151 I C 3.001 179.144 176.117 0.042 0.000 1.091 151 I CA 0.951 62.291 61.300 0.066 0.000 1.368 151 I CB -0.490 37.498 38.000 -0.020 0.000 1.058 151 I HN 0.348 nan 8.210 nan 0.000 0.410 152 A N 1.021 123.847 122.820 0.010 0.000 1.903 152 A HA -0.310 4.004 4.320 -0.009 0.000 0.219 152 A C 2.467 180.078 177.584 0.045 0.000 1.191 152 A CA 2.308 54.350 52.037 0.009 0.000 0.638 152 A CB -0.821 18.171 19.000 -0.013 0.000 0.823 152 A HN 0.394 nan 8.150 nan 0.000 0.451 153 R N -0.541 120.001 120.500 0.070 0.000 2.081 153 R HA -0.092 4.243 4.340 -0.009 0.000 0.235 153 R C 2.307 178.674 176.300 0.111 0.000 1.131 153 R CA 1.430 57.586 56.100 0.094 0.000 0.960 153 R CB -0.450 29.922 30.300 0.120 0.000 0.856 153 R HN 0.455 nan 8.270 nan 0.000 0.436 154 A N 0.918 123.812 122.820 0.123 0.000 1.978 154 A HA -0.132 4.183 4.320 -0.009 0.000 0.220 154 A C 2.034 179.660 177.584 0.070 0.000 1.170 154 A CA 1.249 53.357 52.037 0.118 0.000 0.636 154 A CB -0.401 18.668 19.000 0.114 0.000 0.810 154 A HN 0.374 nan 8.150 nan 0.000 0.448 155 L N -1.063 120.194 121.223 0.057 0.000 2.558 155 L HA 0.055 4.390 4.340 -0.009 0.000 0.225 155 L C 2.760 179.663 176.870 0.055 0.000 1.128 155 L CA 0.325 55.190 54.840 0.042 0.000 0.868 155 L CB -0.409 41.670 42.059 0.033 0.000 1.006 155 L HN 0.409 nan 8.230 nan 0.000 0.454 156 A N 0.957 123.816 122.820 0.066 0.000 1.892 156 A HA -0.212 4.102 4.320 -0.009 0.000 0.218 156 A C 1.691 179.311 177.584 0.060 0.000 1.188 156 A CA 1.881 53.959 52.037 0.067 0.000 0.631 156 A CB -0.419 18.624 19.000 0.071 0.000 0.822 156 A HN 0.453 nan 8.150 nan 0.000 0.447 157 N N 0.378 119.112 118.700 0.057 0.000 2.322 157 N HA 0.147 4.881 4.740 -0.009 0.000 0.216 157 N C -0.735 174.795 175.510 0.035 0.000 1.144 157 N CA 0.347 53.425 53.050 0.047 0.000 0.830 157 N CB -0.074 38.445 38.487 0.053 0.000 1.034 157 N HN 0.574 nan 8.380 nan 0.000 0.484 158 E N 0.090 120.310 120.200 0.033 0.000 2.246 158 E HA -0.143 4.202 4.350 -0.009 0.000 0.211 158 E C -2.297 174.307 176.600 0.006 0.000 1.278 158 E CA -0.067 56.346 56.400 0.021 0.000 0.694 158 E CB -0.922 28.788 29.700 0.017 0.000 1.166 158 E HN 0.411 nan 8.360 nan 0.000 0.370 159 P HA -0.005 nan 4.420 nan 0.000 0.272 159 P C 0.956 178.229 177.300 -0.044 0.000 1.230 159 P CA 0.112 63.200 63.100 -0.020 0.000 0.788 159 P CB 0.517 32.192 31.700 -0.042 0.000 0.949 160 I N -1.423 119.120 120.570 -0.045 0.000 3.226 160 I HA 0.243 4.407 4.170 -0.009 0.000 0.277 160 I C 0.302 176.350 176.117 -0.115 0.000 1.243 160 I CA 0.685 61.949 61.300 -0.060 0.000 1.459 160 I CB -0.019 37.962 38.000 -0.032 0.000 1.093 160 I HN 0.084 nan 8.210 nan 0.000 0.453 161 L N 1.970 123.097 121.223 -0.159 0.000 2.493 161 L HA 0.518 4.852 4.340 -0.009 0.000 0.265 161 L C -1.146 175.480 176.870 -0.407 0.000 0.954 161 L CA -0.474 54.177 54.840 -0.315 0.000 0.844 161 L CB 2.899 44.759 42.059 -0.332 0.000 1.302 161 L HN 0.079 nan 8.230 nan 0.000 0.405 162 L N 3.306 124.225 121.223 -0.506 0.000 2.307 162 L HA 0.517 4.851 4.340 -0.009 0.000 0.284 162 L C -1.126 175.321 176.870 -0.706 0.000 1.023 162 L CA -0.412 54.133 54.840 -0.491 0.000 0.810 162 L CB 1.658 43.508 42.059 -0.348 0.000 1.231 162 L HN 0.398 nan 8.230 nan 0.000 0.423 163 F N 1.855 121.525 119.950 -0.466 0.000 2.436 163 F HA 0.608 5.130 4.527 -0.009 0.000 0.340 163 F C 0.369 175.996 175.800 -0.288 0.000 1.113 163 F CA -0.528 57.272 58.000 -0.334 0.000 1.022 163 F CB 1.898 40.720 39.000 -0.296 0.000 1.128 163 F HN 0.420 nan 8.300 nan 0.000 0.466 164 A N 2.654 125.418 122.820 -0.093 0.000 2.332 164 A HA 0.513 4.827 4.320 -0.009 0.000 0.300 164 A C -1.528 176.056 177.584 0.000 0.000 1.153 164 A CA -0.603 51.360 52.037 -0.124 0.000 0.764 164 A CB 0.877 19.655 19.000 -0.369 0.000 1.174 164 A HN 0.652 nan 8.150 nan 0.000 0.467 165 D N 2.565 122.999 120.400 0.056 0.000 2.441 165 D HA 0.365 4.999 4.640 -0.009 0.000 0.231 165 D C -0.189 176.227 176.300 0.194 0.000 1.073 165 D CA 0.236 54.343 54.000 0.179 0.000 0.850 165 D CB 0.425 41.459 40.800 0.391 0.000 1.062 165 D HN 0.505 nan 8.370 nan 0.000 0.524 166 E N 2.920 123.205 120.200 0.141 0.000 2.252 166 E HA -0.163 4.181 4.350 -0.009 0.000 0.218 166 E C -1.685 174.986 176.600 0.119 0.000 1.253 166 E CA 0.310 56.782 56.400 0.120 0.000 0.705 166 E CB -0.835 28.923 29.700 0.096 0.000 1.172 166 E HN 0.580 nan 8.360 nan 0.000 0.369 167 P HA -0.118 nan 4.420 nan 0.000 0.223 167 P C 1.159 178.569 177.300 0.183 0.000 1.151 167 P CA 1.622 64.864 63.100 0.237 0.000 0.787 167 P CB 0.007 31.978 31.700 0.453 0.000 0.788 168 T N -3.982 110.664 114.554 0.153 0.000 3.145 168 T HA 0.312 4.657 4.350 -0.009 0.000 0.255 168 T C 1.000 175.729 174.700 0.048 0.000 1.039 168 T CA -0.331 61.830 62.100 0.101 0.000 0.928 168 T CB -0.750 68.185 68.868 0.111 0.000 1.029 168 T HN -0.017 nan 8.240 nan 0.000 0.554 169 G N 1.096 109.902 108.800 0.009 0.000 2.491 169 G HA2 0.337 4.291 3.960 -0.009 0.000 0.242 169 G HA3 0.337 4.291 3.960 -0.009 0.000 0.242 169 G C 0.399 175.251 174.900 -0.080 0.000 1.266 169 G CA -0.425 44.645 45.100 -0.050 0.000 0.844 169 G HN 0.290 nan 8.290 nan 0.000 0.571 170 N N -1.754 116.908 118.700 -0.063 0.000 2.857 170 N HA -0.166 4.569 4.740 -0.009 0.000 0.242 170 N C 0.185 175.696 175.510 0.003 0.000 0.983 170 N CA 1.083 54.110 53.050 -0.039 0.000 0.934 170 N CB -1.102 37.339 38.487 -0.077 0.000 1.115 170 N HN 0.512 nan 8.380 nan 0.000 0.593 171 L N 1.615 122.846 121.223 0.013 0.000 2.307 171 L HA 0.277 4.612 4.340 -0.009 0.000 0.282 171 L C 0.874 177.754 176.870 0.018 0.000 1.051 171 L CA -0.951 53.903 54.840 0.023 0.000 0.804 171 L CB 1.019 43.096 42.059 0.030 0.000 1.197 171 L HN 0.076 nan 8.230 nan 0.000 0.431 172 D N 0.925 121.333 120.400 0.014 0.000 2.346 172 D HA -0.007 4.627 4.640 -0.009 0.000 0.249 172 D C 0.970 177.277 176.300 0.012 0.000 1.308 172 D CA -0.423 53.584 54.000 0.012 0.000 0.987 172 D CB 0.463 41.268 40.800 0.008 0.000 1.114 172 D HN 0.331 nan 8.370 nan 0.000 0.529 173 S N -0.979 114.727 115.700 0.011 0.000 2.370 173 S HA -0.137 4.328 4.470 -0.009 0.000 0.226 173 S C 1.903 176.506 174.600 0.005 0.000 1.033 173 S CA 1.410 59.616 58.200 0.010 0.000 1.011 173 S CB -0.625 62.580 63.200 0.009 0.000 0.852 173 S HN 0.634 nan 8.310 nan 0.000 0.457 174 A N 1.992 124.812 122.820 0.000 0.000 1.897 174 A HA -0.028 4.286 4.320 -0.009 0.000 0.215 174 A C 1.935 179.512 177.584 -0.012 0.000 1.181 174 A CA 1.069 53.102 52.037 -0.006 0.000 0.620 174 A CB -0.480 18.514 19.000 -0.009 0.000 0.821 174 A HN 0.446 nan 8.150 nan 0.000 0.443 175 N N -0.423 118.270 118.700 -0.012 0.000 2.270 175 N HA -0.087 4.648 4.740 -0.009 0.000 0.181 175 N C 1.616 177.115 175.510 -0.018 0.000 1.016 175 N CA 1.638 54.674 53.050 -0.023 0.000 0.870 175 N CB -0.314 38.161 38.487 -0.020 0.000 0.979 175 N HN 0.442 nan 8.380 nan 0.000 0.431 176 T N 1.349 115.904 114.554 0.002 0.000 2.708 176 T HA -0.140 4.204 4.350 -0.009 0.000 0.266 176 T C 1.930 176.639 174.700 0.015 0.000 1.037 176 T CA 1.158 63.270 62.100 0.020 0.000 1.146 176 T CB 0.014 68.901 68.868 0.032 0.000 0.865 176 T HN 0.309 nan 8.240 nan 0.000 0.435 177 K N 0.855 121.259 120.400 0.007 0.000 2.057 177 K HA -0.088 4.226 4.320 -0.009 0.000 0.207 177 K C 2.504 179.095 176.600 -0.015 0.000 1.049 177 K CA 1.162 57.451 56.287 0.005 0.000 0.931 177 K CB -0.087 32.415 32.500 0.002 0.000 0.714 177 K HN 0.130 nan 8.250 nan 0.000 0.440 178 R N 0.279 120.758 120.500 -0.034 0.000 2.083 178 R HA -0.113 4.221 4.340 -0.009 0.000 0.237 178 R C 2.073 178.307 176.300 -0.110 0.000 1.137 178 R CA 1.637 57.700 56.100 -0.061 0.000 0.951 178 R CB -0.168 30.094 30.300 -0.064 0.000 0.851 178 R HN 0.079 nan 8.270 nan 0.000 0.434 179 V N 0.678 120.514 119.914 -0.131 0.000 2.379 179 V HA -0.226 3.889 4.120 -0.009 0.000 0.245 179 V C 2.303 178.211 176.094 -0.310 0.000 1.044 179 V CA 1.749 63.879 62.300 -0.284 0.000 1.036 179 V CB -0.372 31.315 31.823 -0.227 0.000 0.664 179 V HN 0.378 nan 8.190 nan 0.000 0.453 180 M N 0.460 120.034 119.600 -0.043 0.000 2.117 180 M HA -0.161 4.314 4.480 -0.009 0.000 0.262 180 M C 1.641 178.013 176.300 0.119 0.000 1.065 180 M CA 1.761 57.149 55.300 0.147 0.000 1.114 180 M CB -0.731 31.968 32.600 0.165 0.000 1.361 180 M HN 0.280 nan 8.290 nan 0.000 0.408 181 D N -0.071 120.345 120.400 0.027 0.000 2.144 181 D HA -0.131 4.503 4.640 -0.009 0.000 0.199 181 D C 2.057 178.356 176.300 -0.001 0.000 0.984 181 D CA 1.475 55.490 54.000 0.025 0.000 0.834 181 D CB -0.343 40.455 40.800 -0.005 0.000 0.955 181 D HN 0.439 nan 8.370 nan 0.000 0.465 182 I N 0.071 120.580 120.570 -0.102 0.000 2.163 182 I HA -0.278 3.886 4.170 -0.009 0.000 0.243 182 I C 2.211 178.282 176.117 -0.076 0.000 1.085 182 I CA 0.987 62.193 61.300 -0.156 0.000 1.347 182 I CB -0.286 37.536 38.000 -0.296 0.000 1.044 182 I HN -0.047 nan 8.210 nan 0.000 0.408 183 F N 0.365 120.314 119.950 -0.001 0.000 2.126 183 F HA -0.251 4.270 4.527 -0.010 0.000 0.299 183 F C 2.386 178.165 175.800 -0.035 0.000 1.096 183 F CA 0.832 58.792 58.000 -0.068 0.000 1.255 183 F CB -0.391 38.604 39.000 -0.010 0.000 0.997 183 F HN 0.005 nan 8.300 nan 0.000 0.479 184 L N 0.202 121.614 121.223 0.315 0.000 2.046 184 L HA -0.253 4.081 4.340 -0.009 0.000 0.208 184 L C 2.493 179.437 176.870 0.124 0.000 1.077 184 L CA 1.505 56.503 54.840 0.264 0.000 0.747 184 L CB -0.575 41.616 42.059 0.220 0.000 0.896 184 L HN 0.090 nan 8.230 nan 0.000 0.432 185 K N 0.669 121.111 120.400 0.070 0.000 2.057 185 K HA -0.172 4.143 4.320 -0.009 0.000 0.207 185 K C 2.106 178.713 176.600 0.012 0.000 1.049 185 K CA 1.326 57.630 56.287 0.029 0.000 0.931 185 K CB -0.086 32.416 32.500 0.003 0.000 0.714 185 K HN 0.172 nan 8.250 nan 0.000 0.440 186 I N 1.591 122.164 120.570 0.005 0.000 2.163 186 I HA -0.334 3.830 4.170 -0.009 0.000 0.243 186 I C 2.503 178.591 176.117 -0.047 0.000 1.085 186 I CA 1.409 62.698 61.300 -0.019 0.000 1.347 186 I CB -0.420 37.575 38.000 -0.009 0.000 1.044 186 I HN 0.401 nan 8.210 nan 0.000 0.408 187 N N 0.787 119.448 118.700 -0.065 0.000 2.188 187 N HA -0.206 4.529 4.740 -0.009 0.000 0.184 187 N C 1.759 177.259 175.510 -0.017 0.000 1.018 187 N CA 1.185 54.187 53.050 -0.081 0.000 0.858 187 N CB 0.086 38.529 38.487 -0.074 0.000 0.989 187 N HN 0.410 nan 8.380 nan 0.000 0.426 188 E N -0.317 119.891 120.200 0.014 0.000 2.118 188 E HA -0.119 4.225 4.350 -0.009 0.000 0.195 188 E C 1.733 178.333 176.600 0.001 0.000 0.992 188 E CA 1.091 57.500 56.400 0.015 0.000 0.804 188 E CB -0.278 29.438 29.700 0.026 0.000 0.741 188 E HN 0.458 nan 8.360 nan 0.000 0.458 189 G N -0.906 107.893 108.800 -0.002 0.000 2.679 189 G HA2 0.020 3.975 3.960 -0.009 0.000 0.212 189 G HA3 0.020 3.975 3.960 -0.009 0.000 0.212 189 G C 1.027 175.919 174.900 -0.013 0.000 1.137 189 G CA 0.548 45.648 45.100 -0.001 0.000 0.787 189 G HN 0.457 nan 8.290 nan 0.000 0.534 190 G N -1.614 107.170 108.800 -0.027 0.000 2.211 190 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.201 190 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.201 190 G C 0.336 175.202 174.900 -0.058 0.000 0.997 190 G CA 0.142 45.219 45.100 -0.037 0.000 0.652 190 G HN 0.526 nan 8.290 nan 0.000 0.500 191 T N 2.607 117.117 114.554 -0.074 0.000 2.851 191 T HA 0.527 4.872 4.350 -0.009 0.000 0.298 191 T C 0.726 175.330 174.700 -0.160 0.000 0.977 191 T CA 0.541 62.576 62.100 -0.108 0.000 1.126 191 T CB 1.361 70.164 68.868 -0.109 0.000 0.916 191 T HN 0.338 nan 8.240 nan 0.000 0.529 192 S N 3.043 118.640 115.700 -0.172 0.000 2.576 192 S HA 0.453 4.918 4.470 -0.009 0.000 0.276 192 S C 0.115 174.512 174.600 -0.338 0.000 1.339 192 S CA -0.590 57.484 58.200 -0.209 0.000 1.039 192 S CB 0.226 63.322 63.200 -0.174 0.000 0.902 192 S HN 0.504 nan 8.310 nan 0.000 0.516 193 I N 1.809 122.151 120.570 -0.380 0.000 2.569 193 I HA 0.379 4.543 4.170 -0.009 0.000 0.290 193 I C -1.173 174.738 176.117 -0.344 0.000 1.088 193 I CA -0.852 60.127 61.300 -0.535 0.000 1.047 193 I CB 2.113 39.543 38.000 -0.949 0.000 1.237 193 I HN 0.252 nan 8.210 nan 0.000 0.421 194 V N 6.431 126.089 119.914 -0.427 0.000 2.409 194 V HA 0.498 4.613 4.120 -0.009 0.000 0.291 194 V C -0.300 175.739 176.094 -0.092 0.000 1.020 194 V CA -0.474 61.717 62.300 -0.181 0.000 0.848 194 V CB 1.791 33.517 31.823 -0.162 0.000 0.990 194 V HN 0.733 nan 8.190 nan 0.000 0.430 195 M N 5.837 125.448 119.600 0.018 0.000 2.197 195 M HA 0.628 5.103 4.480 -0.009 0.000 0.301 195 M C -1.628 174.697 176.300 0.041 0.000 0.987 195 M CA -0.450 54.855 55.300 0.009 0.000 0.921 195 M CB 1.824 34.457 32.600 0.055 0.000 1.569 195 M HN 0.414 nan 8.290 nan 0.000 0.431 196 V N 3.860 123.803 119.914 0.049 0.000 2.498 196 V HA 0.570 4.684 4.120 -0.009 0.000 0.279 196 V C 0.101 176.233 176.094 0.064 0.000 1.048 196 V CA 0.011 62.341 62.300 0.050 0.000 0.967 196 V CB 1.475 33.325 31.823 0.044 0.000 0.988 196 V HN 0.925 nan 8.190 nan 0.000 0.473 197 T N 2.178 116.767 114.554 0.059 0.000 2.923 197 T HA 0.339 4.683 4.350 -0.009 0.000 0.311 197 T C 0.235 174.992 174.700 0.093 0.000 1.183 197 T CA -0.423 61.726 62.100 0.081 0.000 1.020 197 T CB 1.312 70.217 68.868 0.062 0.000 1.165 197 T HN 0.849 nan 8.240 nan 0.000 0.482 198 H N 2.295 121.379 119.070 0.023 0.000 2.548 198 H HA 0.378 4.928 4.556 -0.009 0.000 0.268 198 H C 0.567 175.901 175.328 0.010 0.000 0.975 198 H CA 0.788 56.846 56.048 0.017 0.000 1.195 198 H CB 0.497 30.272 29.762 0.021 0.000 1.397 198 H HN 0.532 nan 8.280 nan 0.000 0.572 199 E N 0.426 120.615 120.200 -0.017 0.000 2.035 199 E HA 0.115 4.459 4.350 -0.009 0.000 0.271 199 E C 0.991 177.550 176.600 -0.070 0.000 0.953 199 E CA -0.472 55.894 56.400 -0.057 0.000 0.777 199 E CB 0.546 30.261 29.700 0.025 0.000 1.104 199 E HN 0.318 nan 8.360 nan 0.000 0.408 200 R N 3.106 123.541 120.500 -0.107 0.000 2.139 200 R HA -0.204 4.130 4.340 -0.009 0.000 0.243 200 R C 1.213 177.474 176.300 -0.064 0.000 1.145 200 R CA 2.012 58.062 56.100 -0.083 0.000 0.976 200 R CB 0.182 30.432 30.300 -0.085 0.000 0.866 200 R HN 0.607 nan 8.270 nan 0.000 0.449 201 E N -0.098 120.071 120.200 -0.051 0.000 2.204 201 E HA -0.191 4.154 4.350 -0.009 0.000 0.195 201 E C 1.868 178.445 176.600 -0.038 0.000 0.990 201 E CA 1.102 57.479 56.400 -0.039 0.000 0.821 201 E CB -0.013 29.673 29.700 -0.024 0.000 0.750 201 E HN 0.425 nan 8.360 nan 0.000 0.477 202 L N 0.235 121.440 121.223 -0.031 0.000 2.131 202 L HA -0.031 4.303 4.340 -0.009 0.000 0.206 202 L C 2.573 179.386 176.870 -0.096 0.000 1.087 202 L CA 0.642 55.464 54.840 -0.031 0.000 0.767 202 L CB -0.378 41.693 42.059 0.020 0.000 0.917 202 L HN 0.104 nan 8.230 nan 0.000 0.441 203 A N 0.160 122.923 122.820 -0.096 0.000 1.972 203 A HA -0.216 4.099 4.320 -0.009 0.000 0.219 203 A C 2.071 179.561 177.584 -0.157 0.000 1.169 203 A CA 1.502 53.457 52.037 -0.138 0.000 0.635 203 A CB -0.411 18.531 19.000 -0.098 0.000 0.810 203 A HN 0.450 nan 8.150 nan 0.000 0.446 204 E N -0.327 119.804 120.200 -0.115 0.000 2.333 204 E HA -0.071 4.273 4.350 -0.009 0.000 0.198 204 E C 1.345 177.877 176.600 -0.114 0.000 1.007 204 E CA 0.606 56.945 56.400 -0.102 0.000 0.845 204 E CB -0.196 29.462 29.700 -0.070 0.000 0.766 204 E HN 0.644 nan 8.360 nan 0.000 0.507 205 L N 0.913 122.050 121.223 -0.144 0.000 2.591 205 L HA 0.047 4.381 4.340 -0.009 0.000 0.228 205 L C 1.253 177.973 176.870 -0.250 0.000 1.133 205 L CA 0.145 54.898 54.840 -0.145 0.000 0.880 205 L CB -0.368 41.629 42.059 -0.104 0.000 1.033 205 L HN 0.122 nan 8.230 nan 0.000 0.450 206 T N -5.569 108.766 114.554 -0.364 0.000 2.912 206 T HA 0.076 4.420 4.350 -0.009 0.000 0.280 206 T C 1.089 175.682 174.700 -0.177 0.000 0.989 206 T CA -0.542 61.264 62.100 -0.490 0.000 0.995 206 T CB 1.423 69.862 68.868 -0.714 0.000 1.077 206 T HN 0.113 nan 8.240 nan 0.000 0.531 207 H N 0.769 119.756 119.070 -0.138 0.000 2.428 207 H HA 0.177 4.728 4.556 -0.008 0.000 0.296 207 H C 0.763 176.060 175.328 -0.052 0.000 1.062 207 H CA 0.694 56.710 56.048 -0.053 0.000 1.350 207 H CB 0.340 30.106 29.762 0.006 0.000 1.403 207 H HN 0.545 nan 8.280 nan 0.000 0.533 208 R N 0.119 120.494 120.500 -0.208 0.000 2.626 208 R HA 0.257 4.592 4.340 -0.009 0.000 0.274 208 R C -1.606 174.620 176.300 -0.124 0.000 1.031 208 R CA -0.476 55.485 56.100 -0.231 0.000 0.898 208 R CB 2.232 32.427 30.300 -0.174 0.000 1.222 208 R HN -0.010 nan 8.270 nan 0.000 0.455 209 T N 4.319 118.806 114.554 -0.111 0.000 2.848 209 T HA 0.432 4.777 4.350 -0.009 0.000 0.285 209 T C -0.772 173.897 174.700 -0.052 0.000 0.995 209 T CA -0.596 61.457 62.100 -0.078 0.000 0.970 209 T CB 0.969 69.785 68.868 -0.086 0.000 0.976 209 T HN 0.279 nan 8.240 nan 0.000 0.441 210 L N 3.150 124.355 121.223 -0.029 0.000 2.275 210 L HA 0.500 4.834 4.340 -0.009 0.000 0.288 210 L C 0.376 177.237 176.870 -0.016 0.000 1.046 210 L CA -0.700 54.131 54.840 -0.016 0.000 0.805 210 L CB 1.146 43.207 42.059 0.003 0.000 1.193 210 L HN 0.560 nan 8.230 nan 0.000 0.426 211 E N 4.124 124.314 120.200 -0.017 0.000 2.156 211 E HA 0.504 4.848 4.350 -0.009 0.000 0.279 211 E C -0.849 175.746 176.600 -0.008 0.000 0.965 211 E CA -0.367 56.023 56.400 -0.016 0.000 0.789 211 E CB 2.042 31.729 29.700 -0.021 0.000 1.098 211 E HN 0.478 nan 8.360 nan 0.000 0.397 212 M N 2.544 122.141 119.600 -0.005 0.000 2.578 212 M HA 0.427 4.901 4.480 -0.009 0.000 0.321 212 M C -0.472 175.828 176.300 -0.001 0.000 1.182 212 M CA -0.598 54.702 55.300 -0.000 0.000 0.965 212 M CB 1.864 34.465 32.600 0.002 0.000 1.694 212 M HN 0.224 nan 8.290 nan 0.000 0.461 213 K N 1.530 121.930 120.400 0.001 0.000 2.588 213 K HA 0.145 4.459 4.320 -0.009 0.000 0.250 213 K C -1.401 175.200 176.600 0.002 0.000 0.972 213 K CA -0.352 55.936 56.287 0.001 0.000 0.821 213 K CB 1.161 33.660 32.500 -0.002 0.000 1.249 213 K HN 0.749 nan 8.250 nan 0.000 0.442 214 D N 3.172 123.573 120.400 0.002 0.000 2.708 214 D HA -0.189 4.445 4.640 -0.009 0.000 0.236 214 D C 0.560 176.863 176.300 0.006 0.000 1.146 214 D CA 2.081 56.082 54.000 0.001 0.000 0.662 214 D CB -0.972 39.827 40.800 -0.002 0.000 1.059 214 D HN 1.121 nan 8.370 nan 0.000 0.428 215 G N -0.580 108.225 108.800 0.007 0.000 2.143 215 G HA2 -0.337 3.617 3.960 -0.009 0.000 0.249 215 G HA3 -0.337 3.617 3.960 -0.009 0.000 0.249 215 G C 0.221 175.128 174.900 0.011 0.000 0.981 215 G CA 0.767 45.873 45.100 0.011 0.000 0.665 215 G HN 0.500 nan 8.290 nan 0.000 0.528 216 K N -0.615 119.790 120.400 0.009 0.000 2.435 216 K HA 0.635 4.950 4.320 -0.009 0.000 0.251 216 K C -0.175 176.430 176.600 0.008 0.000 0.954 216 K CA -1.037 55.256 56.287 0.010 0.000 0.820 216 K CB 2.910 35.416 32.500 0.009 0.000 1.292 216 K HN 0.004 nan 8.250 nan 0.000 0.436 217 V N 2.929 122.849 119.914 0.010 0.000 2.470 217 V HA 0.005 4.119 4.120 -0.009 0.000 0.276 217 V C 0.932 177.028 176.094 0.004 0.000 1.040 217 V CA -0.011 62.294 62.300 0.007 0.000 1.008 217 V CB 0.891 32.721 31.823 0.012 0.000 0.990 217 V HN 0.733 nan 8.190 nan 0.000 0.477 218 V N 2.073 121.987 119.914 -0.001 0.000 3.528 218 V HA 0.731 4.845 4.120 -0.009 0.000 0.294 218 V C 0.647 176.737 176.094 -0.007 0.000 1.404 218 V CA 0.649 62.948 62.300 -0.003 0.000 1.065 218 V CB 0.143 31.964 31.823 -0.004 0.000 0.904 218 V HN 0.885 nan 8.190 nan 0.000 0.435 219 G N -0.196 108.599 108.800 -0.009 0.000 2.667 219 G HA2 0.581 4.535 3.960 -0.009 0.000 0.294 219 G HA3 0.581 4.535 3.960 -0.009 0.000 0.294 219 G C -1.972 172.917 174.900 -0.020 0.000 1.467 219 G CA -0.372 44.719 45.100 -0.016 0.000 0.852 219 G HN 0.297 nan 8.290 nan 0.000 0.521 220 E N 0.249 120.433 120.200 -0.026 0.000 2.308 220 E HA 0.630 4.974 4.350 -0.009 0.000 0.275 220 E C -1.377 175.192 176.600 -0.051 0.000 0.890 220 E CA -0.750 55.629 56.400 -0.036 0.000 0.754 220 E CB 2.146 31.829 29.700 -0.028 0.000 1.207 220 E HN 0.424 nan 8.360 nan 0.000 0.426 221 I N 2.931 123.459 120.570 -0.071 0.000 2.466 221 I HA 0.364 4.528 4.170 -0.009 0.000 0.289 221 I C -0.727 175.309 176.117 -0.135 0.000 1.026 221 I CA -0.529 60.719 61.300 -0.087 0.000 1.078 221 I CB 2.392 40.342 38.000 -0.083 0.000 1.249 221 I HN 0.429 nan 8.210 nan 0.000 0.429 222 T N 5.908 120.372 114.554 -0.150 0.000 2.841 222 T HA 0.578 4.923 4.350 -0.009 0.000 0.283 222 T C -0.528 174.047 174.700 -0.209 0.000 1.000 222 T CA -0.814 61.132 62.100 -0.256 0.000 0.977 222 T CB 1.498 70.246 68.868 -0.199 0.000 0.979 222 T HN 0.458 nan 8.240 nan 0.000 0.446 223 R N 1.650 121.987 120.500 -0.271 0.000 2.513 223 R HA 0.747 5.081 4.340 -0.009 0.000 0.301 223 R C -0.514 175.796 176.300 0.017 0.000 0.968 223 R CA -0.860 55.179 56.100 -0.103 0.000 0.872 223 R CB 1.891 32.139 30.300 -0.087 0.000 1.177 223 R HN 0.532 nan 8.270 nan 0.000 0.444 224 V N 0.000 119.938 119.914 0.040 0.000 2.409 224 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 224 V CA 0.000 62.350 62.300 0.083 0.000 1.235 224 V CB 0.000 31.871 31.823 0.081 0.000 1.184 224 V HN 0.000 nan 8.190 nan 0.000 0.556