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 1vsa_1_F DATA FIRST_RESID 7 DATA SEQUENCE LPIPVPKGVS VEVAPGRVKV KGPKGELEVP VSPEMRVVVE EGVVRVERPS DATA SEQUENCE DERRHKSLHG LTRTLIANAV KGVSEGYSKE LLIKGIGYRA RLVGRALELT DATA SEQUENCE VGFSHPVVVE PPEGITFEVP EPTRVRVSGI DKQKVGQVAA NIRAIRKPSA DATA SEQUENCE YHEKGIYYAG EPVRLKPGKA GAK 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.862 176.870 -0.014 0.000 1.165 7 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 7 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 8 P HA -0.022 nan 4.420 nan 0.000 0.202 8 P C 0.198 177.497 177.300 -0.001 0.000 1.171 8 P CA 1.145 64.243 63.100 -0.005 0.000 0.925 8 P CB 0.862 32.560 31.700 -0.003 0.000 0.760 9 I N -2.947 117.624 120.570 0.001 0.000 7.538 9 I HA -0.102 4.068 4.170 -0.000 0.000 0.310 9 I C -2.434 173.688 176.117 0.008 0.000 1.843 9 I CA -0.299 61.005 61.300 0.006 0.000 2.036 9 I CB -1.154 36.850 38.000 0.007 0.000 3.670 9 I HN 0.148 nan 8.210 nan 0.000 0.171 10 P HA 0.289 nan 4.420 nan 0.000 0.277 10 P C 0.141 177.449 177.300 0.012 0.000 1.276 10 P CA -0.115 62.993 63.100 0.012 0.000 0.788 10 P CB 0.656 32.366 31.700 0.017 0.000 1.114 11 V N -0.165 119.755 119.914 0.011 0.000 3.110 11 V HA 0.130 4.250 4.120 -0.000 0.000 0.368 11 V C -1.721 174.379 176.094 0.010 0.000 1.332 11 V CA -1.094 61.212 62.300 0.009 0.000 1.287 11 V CB -0.730 31.097 31.823 0.006 0.000 1.277 11 V HN 0.568 nan 8.190 nan 0.000 0.502 12 P HA 0.111 nan 4.420 nan 0.000 0.271 12 P C 0.445 177.751 177.300 0.009 0.000 1.216 12 P CA 0.239 63.347 63.100 0.015 0.000 0.771 12 P CB 1.180 32.895 31.700 0.025 0.000 0.864 13 K N 2.471 122.874 120.400 0.004 0.000 3.377 13 K HA -0.288 4.032 4.320 -0.000 0.000 0.314 13 K C 1.075 177.676 176.600 0.001 0.000 1.246 13 K CA 2.461 58.748 56.287 -0.001 0.000 0.961 13 K CB -1.758 30.739 32.500 -0.005 0.000 1.233 13 K HN 0.919 nan 8.250 nan 0.000 0.428 14 G N -1.245 107.557 108.800 0.004 0.000 2.659 14 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.212 14 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.212 14 G C 1.123 176.026 174.900 0.005 0.000 1.226 14 G CA 1.526 46.628 45.100 0.004 0.000 0.739 14 G HN 1.724 nan 8.290 nan 0.000 0.528 15 V N -1.424 118.493 119.914 0.006 0.000 4.868 15 V HA -0.244 3.876 4.120 -0.000 0.000 0.274 15 V C 0.451 176.549 176.094 0.006 0.000 0.450 15 V CA 1.610 63.915 62.300 0.007 0.000 0.773 15 V CB -2.622 29.207 31.823 0.010 0.000 0.704 15 V HN 2.135 nan 8.190 nan 0.000 1.326 16 S N 1.516 117.219 115.700 0.004 0.000 2.589 16 S HA 0.434 4.904 4.470 -0.000 0.000 0.306 16 S C 0.781 175.383 174.600 0.004 0.000 1.221 16 S CA 0.191 58.393 58.200 0.003 0.000 1.159 16 S CB 0.711 63.912 63.200 0.002 0.000 0.990 16 S HN 1.921 nan 8.310 nan 0.000 0.514 17 V N 1.657 121.574 119.914 0.004 0.000 3.799 17 V HA 0.495 4.615 4.120 -0.000 0.000 0.273 17 V C 1.097 177.193 176.094 0.004 0.000 0.973 17 V CA 0.087 62.390 62.300 0.005 0.000 0.979 17 V CB 0.504 32.330 31.823 0.005 0.000 1.242 17 V HN 0.860 nan 8.190 nan 0.000 0.426 18 E N -1.976 118.226 120.200 0.004 0.000 1.691 18 E HA -0.003 4.347 4.350 -0.000 0.000 0.228 18 E C -0.380 176.222 176.600 0.004 0.000 1.065 18 E CA 0.743 57.145 56.400 0.004 0.000 1.388 18 E CB 0.972 30.674 29.700 0.003 0.000 4.221 18 E HN 1.081 nan 8.360 nan 0.000 0.873 19 V N 1.512 121.429 119.914 0.005 0.000 4.923 19 V HA -0.228 3.892 4.120 -0.000 0.000 0.378 19 V C 0.557 176.654 176.094 0.004 0.000 0.678 19 V CA 1.048 63.351 62.300 0.005 0.000 1.503 19 V CB -2.193 29.633 31.823 0.005 0.000 1.812 19 V HN 0.553 nan 8.190 nan 0.000 0.469 20 A N 7.656 130.479 122.820 0.005 0.000 2.599 20 A HA 0.803 5.123 4.320 -0.000 0.000 0.257 20 A C -1.426 176.160 177.584 0.004 0.000 1.641 20 A CA -0.397 51.643 52.037 0.004 0.000 0.842 20 A CB -0.075 18.928 19.000 0.005 0.000 1.599 20 A HN 0.686 nan 8.150 nan 0.000 0.585 21 P HA 0.120 nan 4.420 nan 0.000 0.238 21 P C 0.455 177.758 177.300 0.005 0.000 1.679 21 P CA 1.383 64.485 63.100 0.004 0.000 1.080 21 P CB -0.799 30.903 31.700 0.004 0.000 1.961 22 G N 2.155 110.958 108.800 0.005 0.000 2.256 22 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.272 22 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.272 22 G C -0.064 174.841 174.900 0.009 0.000 1.076 22 G CA -0.511 44.593 45.100 0.007 0.000 0.882 22 G HN 0.583 nan 8.290 nan 0.000 0.497 23 R N -0.697 119.808 120.500 0.008 0.000 3.101 23 R HA 0.304 4.644 4.340 -0.000 0.000 0.242 23 R C 0.044 176.349 176.300 0.008 0.000 1.831 23 R CA -0.880 55.226 56.100 0.009 0.000 1.321 23 R CB 1.038 31.343 30.300 0.008 0.000 1.512 23 R HN 0.152 nan 8.270 nan 0.000 0.568 24 V N 3.127 123.046 119.914 0.009 0.000 2.278 24 V HA -0.068 4.052 4.120 -0.000 0.000 0.235 24 V C 0.681 176.780 176.094 0.008 0.000 1.281 24 V CA 0.587 62.892 62.300 0.008 0.000 1.351 24 V CB -1.003 30.825 31.823 0.009 0.000 1.411 24 V HN 0.446 nan 8.190 nan 0.000 0.491 25 K N 2.702 123.106 120.400 0.006 0.000 2.062 25 K HA 0.154 4.474 4.320 -0.000 0.000 0.251 25 K C -0.138 176.465 176.600 0.005 0.000 1.113 25 K CA -0.132 56.158 56.287 0.006 0.000 1.096 25 K CB 0.149 32.652 32.500 0.005 0.000 1.099 25 K HN 0.396 nan 8.250 nan 0.000 0.350 26 V N 3.708 123.625 119.914 0.006 0.000 2.546 26 V HA 0.061 4.181 4.120 -0.000 0.000 0.284 26 V C 0.467 176.563 176.094 0.003 0.000 1.050 26 V CA -0.585 61.718 62.300 0.005 0.000 0.981 26 V CB 1.100 32.926 31.823 0.006 0.000 0.990 26 V HN 0.571 nan 8.190 nan 0.000 0.474 27 K N 3.348 123.750 120.400 0.002 0.000 2.276 27 K HA 0.523 4.843 4.320 -0.000 0.000 0.283 27 K C 0.476 177.076 176.600 -0.000 0.000 1.044 27 K CA 0.053 56.340 56.287 0.001 0.000 0.944 27 K CB 1.295 33.795 32.500 -0.000 0.000 1.012 27 K HN 0.890 nan 8.250 nan 0.000 0.472 28 G N 2.263 111.061 108.800 -0.002 0.000 3.264 28 G HA2 0.230 4.190 3.960 -0.000 0.000 0.168 28 G HA3 0.230 4.190 3.960 -0.000 0.000 0.168 28 G C -2.170 172.724 174.900 -0.009 0.000 1.145 28 G CA -0.703 44.394 45.100 -0.005 0.000 0.855 28 G HN 0.370 nan 8.290 nan 0.000 0.629 29 P HA 0.074 nan 4.420 nan 0.000 0.279 29 P C -0.021 177.270 177.300 -0.015 0.000 1.451 29 P CA 0.841 63.930 63.100 -0.018 0.000 0.783 29 P CB -0.224 31.460 31.700 -0.027 0.000 1.490 30 K N -2.416 117.978 120.400 -0.011 0.000 3.056 30 K HA 0.378 4.698 4.320 -0.000 0.000 0.231 30 K C 0.838 177.434 176.600 -0.006 0.000 2.020 30 K CA 0.376 56.658 56.287 -0.009 0.000 1.343 30 K CB -0.268 32.228 32.500 -0.008 0.000 2.325 30 K HN -0.092 nan 8.250 nan 0.000 0.513 31 G N 1.905 110.702 108.800 -0.004 0.000 2.334 31 G HA2 0.045 4.005 3.960 -0.000 0.000 0.222 31 G HA3 0.045 4.005 3.960 -0.000 0.000 0.222 31 G C -1.264 173.635 174.900 -0.001 0.000 1.077 31 G CA -0.023 45.075 45.100 -0.003 0.000 0.861 31 G HN 0.537 nan 8.290 nan 0.000 0.508 32 E N -0.559 119.641 120.200 -0.001 0.000 3.337 32 E HA 0.343 4.693 4.350 -0.000 0.000 0.344 32 E C -1.520 175.081 176.600 0.002 0.000 1.073 32 E CA -1.003 55.397 56.400 0.001 0.000 0.873 32 E CB 0.194 29.894 29.700 0.001 0.000 1.231 32 E HN 0.439 nan 8.360 nan 0.000 0.474 33 L N 2.719 123.944 121.223 0.003 0.000 2.440 33 L HA 0.311 4.651 4.340 -0.000 0.000 0.261 33 L C 0.079 176.953 176.870 0.007 0.000 1.382 33 L CA -0.559 54.284 54.840 0.005 0.000 0.871 33 L CB 1.384 43.446 42.059 0.006 0.000 1.052 33 L HN 0.657 nan 8.230 nan 0.000 0.509 34 E N 1.481 121.685 120.200 0.006 0.000 2.442 34 E HA 0.256 4.606 4.350 -0.000 0.000 0.260 34 E C -0.963 175.643 176.600 0.010 0.000 1.148 34 E CA 0.085 56.489 56.400 0.007 0.000 0.976 34 E CB 1.132 30.836 29.700 0.007 0.000 0.967 34 E HN 0.249 nan 8.360 nan 0.000 0.454 35 V N 4.522 124.443 119.914 0.011 0.000 2.777 35 V HA 0.190 4.310 4.120 -0.000 0.000 0.267 35 V C -2.393 173.709 176.094 0.014 0.000 1.031 35 V CA -1.199 61.109 62.300 0.013 0.000 0.921 35 V CB 1.316 33.148 31.823 0.015 0.000 1.055 35 V HN 0.677 nan 8.190 nan 0.000 0.485 36 P HA 0.365 nan 4.420 nan 0.000 0.269 36 P C -0.229 177.081 177.300 0.016 0.000 1.209 36 P CA 0.354 63.462 63.100 0.013 0.000 0.776 36 P CB 2.137 33.844 31.700 0.012 0.000 0.876 37 V N -0.479 119.445 119.914 0.016 0.000 3.329 37 V HA 0.852 4.972 4.120 -0.000 0.000 0.308 37 V C -0.129 175.976 176.094 0.018 0.000 1.375 37 V CA -0.494 61.818 62.300 0.020 0.000 1.015 37 V CB 1.017 32.852 31.823 0.020 0.000 1.155 37 V HN 0.771 nan 8.190 nan 0.000 0.479 38 S N -0.048 115.664 115.700 0.019 0.000 2.740 38 S HA 0.799 5.269 4.470 -0.000 0.000 0.300 38 S C -3.080 171.524 174.600 0.007 0.000 1.147 38 S CA -1.248 56.963 58.200 0.019 0.000 0.871 38 S CB 1.388 64.606 63.200 0.031 0.000 1.173 38 S HN 1.029 nan 8.310 nan 0.000 0.510 39 P HA 0.369 nan 4.420 nan 0.000 0.272 39 P C -0.030 177.240 177.300 -0.049 0.000 1.223 39 P CA 0.326 63.420 63.100 -0.011 0.000 0.784 39 P CB 0.470 32.172 31.700 0.002 0.000 0.923 40 E N -1.331 118.829 120.200 -0.066 0.000 3.805 40 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 40 E C 0.279 176.823 176.600 -0.093 0.000 1.127 40 E CA 1.041 57.370 56.400 -0.119 0.000 2.277 40 E CB -2.051 27.492 29.700 -0.262 0.000 1.763 40 E HN 0.433 nan 8.360 nan 0.000 0.404 41 M N 3.205 122.739 119.600 -0.109 0.000 2.284 41 M HA 0.126 4.606 4.480 -0.000 0.000 0.351 41 M C 0.311 176.619 176.300 0.013 0.000 1.443 41 M CA 1.468 56.758 55.300 -0.017 0.000 1.031 41 M CB -0.253 32.374 32.600 0.044 0.000 1.893 41 M HN 0.303 nan 8.290 nan 0.000 0.456 42 R N 1.873 122.387 120.500 0.023 0.000 2.906 42 R HA 0.371 4.711 4.340 -0.000 0.000 0.282 42 R C -1.729 174.580 176.300 0.014 0.000 0.943 42 R CA -0.413 55.698 56.100 0.017 0.000 0.889 42 R CB -0.883 29.422 30.300 0.007 0.000 1.433 42 R HN 0.517 nan 8.270 nan 0.000 0.345 43 V N 1.430 121.354 119.914 0.016 0.000 3.602 43 V HA 0.810 4.930 4.120 -0.000 0.000 0.285 43 V C -0.690 175.408 176.094 0.007 0.000 1.187 43 V CA -0.401 61.905 62.300 0.010 0.000 0.940 43 V CB 2.031 33.859 31.823 0.008 0.000 1.250 43 V HN 0.475 nan 8.190 nan 0.000 0.455 44 V N -0.026 119.891 119.914 0.005 0.000 3.147 44 V HA 0.402 4.522 4.120 -0.000 0.000 0.299 44 V C -0.504 175.592 176.094 0.003 0.000 1.302 44 V CA -0.182 62.120 62.300 0.004 0.000 1.015 44 V CB 2.194 34.019 31.823 0.003 0.000 1.086 44 V HN 0.749 nan 8.190 nan 0.000 0.437 45 V N 5.051 124.967 119.914 0.003 0.000 1.935 45 V HA 0.208 4.328 4.120 -0.000 0.000 0.262 45 V C 0.665 176.760 176.094 0.002 0.000 1.726 45 V CA 0.593 62.894 62.300 0.003 0.000 1.656 45 V CB -0.472 31.354 31.823 0.004 0.000 1.532 45 V HN 0.844 nan 8.190 nan 0.000 0.509 46 E N 3.891 124.092 120.200 0.002 0.000 2.129 46 E HA 0.160 4.510 4.350 -0.000 0.000 0.283 46 E C 0.137 176.737 176.600 0.001 0.000 1.080 46 E CA -0.149 56.252 56.400 0.001 0.000 0.867 46 E CB 0.199 29.900 29.700 0.001 0.000 1.056 46 E HN 0.714 nan 8.360 nan 0.000 0.404 47 E N 2.781 122.982 120.200 0.001 0.000 2.645 47 E HA -0.183 4.167 4.350 -0.000 0.000 0.282 47 E C 0.320 176.921 176.600 0.002 0.000 1.013 47 E CA 0.254 56.655 56.400 0.001 0.000 0.842 47 E CB -1.763 27.937 29.700 0.001 0.000 1.396 47 E HN 1.058 nan 8.360 nan 0.000 0.404 48 G N -0.767 108.034 108.800 0.002 0.000 2.323 48 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.292 48 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.292 48 G C 0.134 175.035 174.900 0.002 0.000 1.040 48 G CA 0.572 45.674 45.100 0.003 0.000 0.942 48 G HN 0.447 nan 8.290 nan 0.000 0.506 49 V N -1.997 117.918 119.914 0.001 0.000 3.130 49 V HA 0.805 4.925 4.120 -0.000 0.000 0.308 49 V C -0.432 175.661 176.094 -0.001 0.000 1.413 49 V CA -0.625 61.675 62.300 -0.000 0.000 1.053 49 V CB 2.492 34.314 31.823 -0.001 0.000 1.075 49 V HN 0.593 nan 8.190 nan 0.000 0.465 50 V N 1.815 121.726 119.914 -0.004 0.000 2.674 50 V HA 0.392 4.512 4.120 -0.000 0.000 0.279 50 V C -0.845 175.242 176.094 -0.011 0.000 1.051 50 V CA -0.649 61.647 62.300 -0.006 0.000 0.912 50 V CB 1.707 33.527 31.823 -0.006 0.000 1.044 50 V HN 0.757 nan 8.190 nan 0.000 0.464 51 R N 2.968 123.463 120.500 -0.009 0.000 2.205 51 R HA 0.322 4.662 4.340 -0.000 0.000 0.342 51 R C 0.109 176.402 176.300 -0.011 0.000 1.058 51 R CA -0.429 55.664 56.100 -0.011 0.000 0.904 51 R CB 1.556 31.854 30.300 -0.004 0.000 1.089 51 R HN 0.724 nan 8.270 nan 0.000 0.471 52 V N 1.136 121.032 119.914 -0.030 0.000 2.484 52 V HA -0.021 4.099 4.120 -0.000 0.000 0.276 52 V C 0.725 176.834 176.094 0.026 0.000 0.976 52 V CA -0.402 61.874 62.300 -0.040 0.000 1.141 52 V CB -0.236 31.490 31.823 -0.162 0.000 0.975 52 V HN 0.568 nan 8.190 nan 0.000 0.466 53 E N 5.758 125.987 120.200 0.050 0.000 2.416 53 E HA 0.621 4.971 4.350 -0.000 0.000 0.254 53 E C 0.310 176.974 176.600 0.107 0.000 1.241 53 E CA 0.302 56.737 56.400 0.058 0.000 0.969 53 E CB 0.678 30.394 29.700 0.027 0.000 0.999 53 E HN 1.025 nan 8.360 nan 0.000 0.481 54 R N -0.655 119.853 120.500 0.013 0.000 3.469 54 R HA 0.152 4.492 4.340 -0.000 0.000 0.266 54 R C -2.450 173.752 176.300 -0.163 0.000 0.896 54 R CA -0.661 55.371 56.100 -0.113 0.000 0.778 54 R CB -0.149 30.080 30.300 -0.118 0.000 1.659 54 R HN 0.380 nan 8.270 nan 0.000 0.457 55 P HA 0.268 nan 4.420 nan 0.000 0.200 55 P C 0.240 177.481 177.300 -0.097 0.000 1.204 55 P CA 1.009 63.988 63.100 -0.201 0.000 0.886 55 P CB 0.362 31.881 31.700 -0.301 0.000 0.718 56 S N -2.189 113.469 115.700 -0.069 0.000 5.058 56 S HA 0.097 4.567 4.470 -0.000 0.000 0.145 56 S C 0.906 175.518 174.600 0.020 0.000 1.005 56 S CA 0.230 58.423 58.200 -0.011 0.000 1.316 56 S CB -0.331 62.871 63.200 0.003 0.000 2.001 56 S HN 0.277 nan 8.310 nan 0.000 0.729 57 D N 0.749 121.178 120.400 0.048 0.000 3.001 57 D HA 0.048 4.688 4.640 -0.000 0.000 0.183 57 D C -1.087 175.269 176.300 0.094 0.000 1.502 57 D CA 0.621 54.661 54.000 0.065 0.000 1.490 57 D CB -0.023 40.803 40.800 0.043 0.000 1.274 57 D HN 0.332 nan 8.370 nan 0.000 0.269 58 E N 2.791 123.033 120.200 0.071 0.000 1.072 58 E HA -0.308 4.042 4.350 -0.000 0.000 0.370 58 E C 0.801 177.400 176.600 -0.002 0.000 0.616 58 E CA 0.703 57.127 56.400 0.040 0.000 1.392 58 E CB -0.494 29.239 29.700 0.054 0.000 0.261 58 E HN 0.495 nan 8.360 nan 0.000 0.369 59 R N 3.378 123.867 120.500 -0.019 0.000 2.265 59 R HA -0.340 4.000 4.340 -0.000 0.000 0.256 59 R C 1.905 178.163 176.300 -0.069 0.000 1.120 59 R CA 2.819 58.900 56.100 -0.032 0.000 0.956 59 R CB -0.164 30.115 30.300 -0.034 0.000 0.925 59 R HN 0.676 nan 8.270 nan 0.000 0.448 60 R N -0.312 120.097 120.500 -0.151 0.000 2.223 60 R HA -0.214 4.126 4.340 -0.000 0.000 0.229 60 R C 2.175 178.328 176.300 -0.246 0.000 1.105 60 R CA 2.315 58.252 56.100 -0.271 0.000 0.880 60 R CB -1.769 28.221 30.300 -0.517 0.000 0.853 60 R HN 0.627 nan 8.270 nan 0.000 0.429 61 H N 0.503 119.531 119.070 -0.070 0.000 2.456 61 H HA -0.042 4.514 4.556 -0.000 0.000 0.296 61 H C 2.008 177.305 175.328 -0.051 0.000 1.079 61 H CA 1.108 57.074 56.048 -0.137 0.000 1.322 61 H CB -0.182 29.440 29.762 -0.233 0.000 1.388 61 H HN 0.086 nan 8.280 nan 0.000 0.538 62 K N 0.791 121.240 120.400 0.083 0.000 2.519 62 K HA -0.073 4.247 4.320 -0.000 0.000 0.196 62 K C 2.179 178.822 176.600 0.072 0.000 1.041 62 K CA 0.660 56.997 56.287 0.084 0.000 0.954 62 K CB 0.212 32.743 32.500 0.051 0.000 0.774 62 K HN 0.116 nan 8.250 nan 0.000 0.480 63 S N -1.295 114.436 115.700 0.052 0.000 3.148 63 S HA 0.016 4.486 4.470 -0.000 0.000 0.246 63 S C 1.416 176.054 174.600 0.063 0.000 1.041 63 S CA 0.227 58.452 58.200 0.043 0.000 0.813 63 S CB -0.423 62.782 63.200 0.008 0.000 0.813 63 S HN 0.212 nan 8.310 nan 0.000 0.546 64 L N 1.608 122.859 121.223 0.046 0.000 2.129 64 L HA 0.124 4.464 4.340 -0.000 0.000 0.212 64 L C 1.283 178.242 176.870 0.148 0.000 1.087 64 L CA 1.879 56.758 54.840 0.066 0.000 0.757 64 L CB -2.011 40.067 42.059 0.033 0.000 0.896 64 L HN 0.460 nan 8.230 nan 0.000 0.434 65 H N 0.390 119.494 119.070 0.056 0.000 4.417 65 H HA 0.156 4.712 4.556 -0.000 0.000 0.193 65 H C 1.073 176.420 175.328 0.032 0.000 1.400 65 H CA 0.047 56.126 56.048 0.051 0.000 1.460 65 H CB -0.119 29.679 29.762 0.060 0.000 1.732 65 H HN 0.637 nan 8.280 nan 0.000 0.807 66 G N 1.102 109.971 108.800 0.115 0.000 2.570 66 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.213 66 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.213 66 G C 0.849 175.769 174.900 0.033 0.000 1.391 66 G CA -0.232 44.896 45.100 0.046 0.000 0.533 66 G HN 0.387 nan 8.290 nan 0.000 1.072 67 L N 2.261 123.515 121.223 0.051 0.000 2.554 67 L HA 0.328 4.668 4.340 -0.000 0.000 0.226 67 L C 1.679 178.583 176.870 0.057 0.000 1.137 67 L CA 1.496 56.362 54.840 0.043 0.000 0.863 67 L CB 0.018 42.102 42.059 0.041 0.000 0.985 67 L HN 0.147 nan 8.230 nan 0.000 0.451 68 T N -1.502 113.109 114.554 0.095 0.000 3.163 68 T HA 0.196 4.546 4.350 -0.000 0.000 0.252 68 T C 1.320 176.043 174.700 0.037 0.000 1.056 68 T CA 0.048 62.234 62.100 0.144 0.000 0.947 68 T CB -0.105 68.959 68.868 0.327 0.000 1.016 68 T HN 0.266 nan 8.240 nan 0.000 0.554 69 R N 0.328 120.805 120.500 -0.037 0.000 2.549 69 R HA 0.164 4.504 4.340 -0.000 0.000 0.344 69 R C 1.457 177.728 176.300 -0.048 0.000 0.979 69 R CA 0.422 56.455 56.100 -0.111 0.000 1.140 69 R CB 0.664 30.871 30.300 -0.155 0.000 1.377 69 R HN 0.420 nan 8.270 nan 0.000 0.541 70 T N -2.952 111.593 114.554 -0.014 0.000 3.168 70 T HA 0.026 4.376 4.350 -0.000 0.000 0.261 70 T C 1.464 176.170 174.700 0.010 0.000 0.931 70 T CA -0.228 61.870 62.100 -0.002 0.000 0.949 70 T CB -0.081 68.789 68.868 0.003 0.000 1.229 70 T HN -0.010 nan 8.240 nan 0.000 0.504 71 L N 2.925 124.158 121.223 0.017 0.000 2.167 71 L HA -0.222 4.118 4.340 -0.000 0.000 0.241 71 L C 2.039 178.921 176.870 0.021 0.000 1.123 71 L CA 2.875 57.728 54.840 0.023 0.000 0.849 71 L CB -0.811 41.266 42.059 0.029 0.000 0.947 71 L HN 0.632 nan 8.230 nan 0.000 0.449 72 I N -3.445 117.136 120.570 0.019 0.000 3.265 72 I HA 0.212 4.382 4.170 -0.000 0.000 0.282 72 I C 2.436 178.565 176.117 0.019 0.000 1.207 72 I CA 1.164 62.475 61.300 0.019 0.000 1.449 72 I CB -2.232 35.778 38.000 0.017 0.000 1.121 72 I HN 0.283 nan 8.210 nan 0.000 0.442 73 A N 3.230 126.059 122.820 0.015 0.000 1.929 73 A HA -0.313 4.007 4.320 -0.000 0.000 0.221 73 A C 2.091 179.690 177.584 0.027 0.000 1.211 73 A CA 2.660 54.707 52.037 0.016 0.000 0.657 73 A CB -1.255 17.749 19.000 0.008 0.000 0.827 73 A HN 0.638 nan 8.150 nan 0.000 0.462 74 N N 0.455 119.171 118.700 0.028 0.000 2.036 74 N HA -0.232 4.508 4.740 -0.000 0.000 0.195 74 N C 2.015 177.552 175.510 0.046 0.000 1.037 74 N CA 1.782 54.855 53.050 0.038 0.000 0.855 74 N CB -0.720 37.788 38.487 0.034 0.000 1.033 74 N HN 0.556 nan 8.380 nan 0.000 0.423 75 A N 1.914 124.756 122.820 0.036 0.000 1.837 75 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 75 A C 2.668 180.271 177.584 0.031 0.000 1.210 75 A CA 3.085 55.141 52.037 0.031 0.000 0.632 75 A CB -1.329 17.685 19.000 0.023 0.000 0.843 75 A HN 0.235 nan 8.150 nan 0.000 0.448 76 V N -1.558 118.371 119.914 0.027 0.000 2.407 76 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 76 V C 2.299 178.415 176.094 0.037 0.000 1.055 76 V CA 2.776 65.090 62.300 0.023 0.000 1.049 76 V CB -1.125 30.709 31.823 0.018 0.000 0.662 76 V HN 0.509 nan 8.190 nan 0.000 0.455 77 K N 2.461 122.895 120.400 0.057 0.000 2.089 77 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 77 K C 2.064 178.749 176.600 0.141 0.000 1.048 77 K CA 2.340 58.686 56.287 0.099 0.000 0.926 77 K CB -1.443 31.117 32.500 0.100 0.000 0.714 77 K HN 0.539 nan 8.250 nan 0.000 0.448 78 G N 0.191 109.057 108.800 0.111 0.000 2.402 78 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 78 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 78 G C 1.575 176.434 174.900 -0.069 0.000 1.162 78 G CA 1.177 46.309 45.100 0.054 0.000 0.777 78 G HN 0.358 nan 8.290 nan 0.000 0.539 79 V N -0.435 119.462 119.914 -0.028 0.000 2.439 79 V HA -0.243 3.877 4.120 -0.000 0.000 0.253 79 V C 2.550 178.602 176.094 -0.070 0.000 1.074 79 V CA 2.724 64.998 62.300 -0.044 0.000 1.076 79 V CB -1.094 30.719 31.823 -0.017 0.000 0.664 79 V HN 0.320 nan 8.190 nan 0.000 0.461 80 S N 1.269 116.929 115.700 -0.067 0.000 2.380 80 S HA -0.327 4.143 4.470 -0.000 0.000 0.229 80 S C 1.826 176.350 174.600 -0.126 0.000 1.050 80 S CA 2.794 60.951 58.200 -0.072 0.000 1.100 80 S CB -0.240 62.936 63.200 -0.039 0.000 0.984 80 S HN 1.017 nan 8.310 nan 0.000 0.434 81 E N -2.030 118.024 120.200 -0.244 0.000 3.635 81 E HA 0.473 4.823 4.350 -0.000 0.000 0.183 81 E C 0.492 176.926 176.600 -0.277 0.000 1.263 81 E CA 0.209 56.455 56.400 -0.258 0.000 1.427 81 E CB 0.314 29.828 29.700 -0.310 0.000 1.724 81 E HN 0.513 nan 8.360 nan 0.000 0.520 82 G N 1.070 109.589 108.800 -0.468 0.000 2.258 82 G HA2 0.097 4.057 3.960 -0.000 0.000 0.182 82 G HA3 0.097 4.057 3.960 -0.000 0.000 0.182 82 G C -1.640 173.102 174.900 -0.263 0.000 1.790 82 G CA -0.867 44.058 45.100 -0.292 0.000 1.128 82 G HN 0.124 nan 8.290 nan 0.000 0.606 83 Y N 1.667 121.977 120.300 0.017 0.000 2.504 83 Y HA 0.663 5.213 4.550 -0.000 0.000 0.351 83 Y C 1.087 177.006 175.900 0.031 0.000 0.988 83 Y CA -0.184 57.930 58.100 0.024 0.000 1.239 83 Y CB 1.230 39.704 38.460 0.024 0.000 1.128 83 Y HN 0.397 nan 8.280 nan 0.000 0.525 84 S N 2.710 118.502 115.700 0.154 0.000 2.874 84 S HA 0.793 5.263 4.470 -0.000 0.000 0.318 84 S C -0.862 173.806 174.600 0.115 0.000 1.109 84 S CA -1.104 57.162 58.200 0.110 0.000 0.878 84 S CB 1.864 65.098 63.200 0.058 0.000 1.307 84 S HN 0.489 nan 8.310 nan 0.000 0.592 85 K N 1.129 121.583 120.400 0.091 0.000 2.532 85 K HA 0.336 4.656 4.320 -0.000 0.000 0.265 85 K C -1.408 175.226 176.600 0.058 0.000 0.948 85 K CA -0.827 55.527 56.287 0.112 0.000 0.842 85 K CB 1.602 34.239 32.500 0.228 0.000 1.392 85 K HN 0.704 nan 8.250 nan 0.000 0.436 86 E N 2.408 122.654 120.200 0.078 0.000 2.349 86 E HA 0.320 4.670 4.350 -0.000 0.000 0.265 86 E C -0.729 175.890 176.600 0.031 0.000 1.064 86 E CA -0.736 55.696 56.400 0.053 0.000 0.886 86 E CB 0.580 30.323 29.700 0.071 0.000 1.036 86 E HN 0.116 nan 8.360 nan 0.000 0.413 87 L N 3.644 124.865 121.223 -0.004 0.000 2.372 87 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 87 L C -0.388 176.456 176.870 -0.043 0.000 0.989 87 L CA -0.691 54.125 54.840 -0.041 0.000 0.841 87 L CB 0.212 42.206 42.059 -0.108 0.000 1.225 87 L HN 0.688 nan 8.230 nan 0.000 0.414 88 L N 1.704 122.899 121.223 -0.045 0.000 2.370 88 L HA 0.845 5.185 4.340 -0.000 0.000 0.266 88 L C 0.055 176.721 176.870 -0.341 0.000 1.002 88 L CA -1.132 53.621 54.840 -0.145 0.000 0.818 88 L CB 2.106 44.202 42.059 0.062 0.000 1.325 88 L HN 0.446 nan 8.230 nan 0.000 0.418 89 I N -0.049 120.070 120.570 -0.753 0.000 2.823 89 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 89 I C -0.363 175.405 176.117 -0.582 0.000 1.091 89 I CA 0.166 61.043 61.300 -0.705 0.000 1.365 89 I CB 0.492 38.070 38.000 -0.702 0.000 1.427 89 I HN 0.516 nan 8.210 nan 0.000 0.583 90 K N 3.752 123.976 120.400 -0.294 0.000 2.221 90 K HA 0.730 5.050 4.320 -0.000 0.000 0.243 90 K C 0.411 176.993 176.600 -0.030 0.000 0.968 90 K CA -0.038 56.206 56.287 -0.073 0.000 0.846 90 K CB 0.826 33.309 32.500 -0.029 0.000 1.141 90 K HN 1.126 nan 8.250 nan 0.000 0.434 91 G N 1.438 110.263 108.800 0.043 0.000 2.527 91 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.268 91 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.268 91 G C -0.276 174.669 174.900 0.075 0.000 1.175 91 G CA 0.078 45.184 45.100 0.011 0.000 0.962 91 G HN 0.649 nan 8.290 nan 0.000 0.560 92 I N -0.387 120.199 120.570 0.026 0.000 2.317 92 I HA 0.687 4.857 4.170 -0.000 0.000 0.286 92 I C 0.730 176.883 176.117 0.060 0.000 1.119 92 I CA -0.479 60.853 61.300 0.053 0.000 1.228 92 I CB -0.457 37.554 38.000 0.017 0.000 1.476 92 I HN 2.023 nan 8.210 nan 0.000 0.514 93 G N 5.166 114.046 108.800 0.134 0.000 4.180 93 G HA2 0.132 4.092 3.960 -0.000 0.000 0.234 93 G HA3 0.132 4.092 3.960 -0.000 0.000 0.234 93 G C -1.372 173.563 174.900 0.058 0.000 3.778 93 G CA -0.499 44.639 45.100 0.065 0.000 0.598 93 G HN 0.323 nan 8.290 nan 0.000 0.220 94 Y N 1.024 121.298 120.300 -0.044 0.000 2.350 94 Y HA 0.707 5.257 4.550 -0.000 0.000 0.340 94 Y C 0.944 176.823 175.900 -0.034 0.000 1.006 94 Y CA -0.585 57.491 58.100 -0.040 0.000 1.166 94 Y CB 1.297 39.741 38.460 -0.026 0.000 1.168 94 Y HN 0.254 nan 8.280 nan 0.000 0.502 95 R N 2.481 123.014 120.500 0.056 0.000 3.009 95 R HA 0.668 5.008 4.340 -0.000 0.000 0.278 95 R C -0.883 175.408 176.300 -0.015 0.000 1.515 95 R CA -0.272 55.843 56.100 0.024 0.000 1.055 95 R CB 1.015 31.315 30.300 -0.001 0.000 1.345 95 R HN 0.740 nan 8.270 nan 0.000 0.421 96 A N 1.624 124.450 122.820 0.009 0.000 4.504 96 A HA 0.868 5.188 4.320 -0.000 0.000 0.202 96 A C -0.988 176.617 177.584 0.035 0.000 0.770 96 A CA -0.448 51.585 52.037 -0.006 0.000 0.714 96 A CB 0.988 19.979 19.000 -0.015 0.000 1.741 96 A HN 0.609 nan 8.150 nan 0.000 0.888 97 R N -1.122 119.428 120.500 0.084 0.000 1.002 97 R HA -0.097 4.243 4.340 -0.000 0.000 0.430 97 R C -1.004 175.409 176.300 0.189 0.000 1.355 97 R CA 0.492 56.678 56.100 0.144 0.000 1.047 97 R CB -1.775 28.576 30.300 0.085 0.000 3.187 97 R HN 1.594 nan 8.270 nan 0.000 0.514 98 L N 2.267 123.699 121.223 0.349 0.000 2.464 98 L HA 0.383 4.723 4.340 -0.000 0.000 0.264 98 L C 1.372 178.332 176.870 0.149 0.000 1.199 98 L CA -0.777 54.283 54.840 0.367 0.000 0.818 98 L CB 0.656 42.994 42.059 0.464 0.000 1.102 98 L HN 0.435 nan 8.230 nan 0.000 0.473 99 V N 1.866 121.849 119.914 0.114 0.000 2.249 99 V HA 0.058 4.178 4.120 -0.000 0.000 0.239 99 V C 1.826 177.948 176.094 0.046 0.000 1.038 99 V CA 1.903 64.239 62.300 0.060 0.000 1.005 99 V CB -1.061 30.788 31.823 0.043 0.000 0.646 99 V HN 1.125 nan 8.190 nan 0.000 0.455 100 G N -1.194 107.633 108.800 0.046 0.000 2.561 100 G HA2 0.109 4.069 3.960 -0.000 0.000 0.197 100 G HA3 0.109 4.069 3.960 -0.000 0.000 0.197 100 G C 1.422 176.331 174.900 0.015 0.000 1.250 100 G CA 0.609 45.723 45.100 0.023 0.000 0.703 100 G HN 0.271 nan 8.290 nan 0.000 0.625 101 R N 0.177 120.697 120.500 0.034 0.000 2.342 101 R HA 0.567 4.907 4.340 -0.000 0.000 0.204 101 R C 1.228 177.591 176.300 0.105 0.000 0.882 101 R CA 0.889 57.005 56.100 0.028 0.000 1.041 101 R CB -0.206 30.105 30.300 0.019 0.000 1.188 101 R HN 0.431 nan 8.270 nan 0.000 0.598 102 A N 0.411 123.315 122.820 0.140 0.000 2.529 102 A HA 0.560 4.880 4.320 -0.000 0.000 0.269 102 A C -0.743 177.047 177.584 0.343 0.000 1.509 102 A CA -0.423 51.734 52.037 0.200 0.000 0.857 102 A CB 0.023 19.075 19.000 0.086 0.000 1.531 102 A HN 0.244 nan 8.150 nan 0.000 0.541 103 L N -1.136 120.152 121.223 0.109 0.000 2.354 103 L HA 0.728 5.068 4.340 -0.000 0.000 0.269 103 L C -0.753 176.070 176.870 -0.079 0.000 1.005 103 L CA -0.488 54.312 54.840 -0.067 0.000 0.819 103 L CB 1.949 43.579 42.059 -0.715 0.000 1.311 103 L HN 0.830 nan 8.230 nan 0.000 0.423 104 E N 3.716 123.884 120.200 -0.053 0.000 2.244 104 E HA 0.707 5.057 4.350 -0.000 0.000 0.266 104 E C -1.871 174.673 176.600 -0.093 0.000 0.914 104 E CA -0.532 55.829 56.400 -0.065 0.000 0.794 104 E CB 1.789 31.471 29.700 -0.030 0.000 1.210 104 E HN 0.448 nan 8.360 nan 0.000 0.414 105 L N 3.288 124.446 121.223 -0.108 0.000 2.751 105 L HA 0.369 4.709 4.340 -0.000 0.000 0.261 105 L C -1.270 175.531 176.870 -0.116 0.000 0.927 105 L CA -0.003 54.769 54.840 -0.112 0.000 0.968 105 L CB 1.783 43.758 42.059 -0.139 0.000 1.432 105 L HN 0.739 nan 8.230 nan 0.000 0.439 106 T N 3.272 117.766 114.554 -0.100 0.000 3.487 106 T HA 0.148 4.498 4.350 -0.000 0.000 0.287 106 T C 1.080 175.738 174.700 -0.071 0.000 1.004 106 T CA 0.460 62.504 62.100 -0.093 0.000 0.977 106 T CB 0.103 68.912 68.868 -0.098 0.000 1.180 106 T HN 0.490 nan 8.240 nan 0.000 0.490 107 V N -1.416 118.437 119.914 -0.101 0.000 3.633 107 V HA 0.577 4.697 4.120 -0.000 0.000 0.283 107 V C 0.756 176.744 176.094 -0.178 0.000 1.305 107 V CA 0.058 62.289 62.300 -0.114 0.000 1.153 107 V CB -0.292 31.448 31.823 -0.139 0.000 0.950 107 V HN 0.418 nan 8.190 nan 0.000 0.432 108 G N -0.819 107.868 108.800 -0.188 0.000 2.702 108 G HA2 0.527 4.487 3.960 -0.000 0.000 0.295 108 G HA3 0.527 4.487 3.960 -0.000 0.000 0.295 108 G C -0.284 174.513 174.900 -0.172 0.000 1.446 108 G CA -0.405 44.498 45.100 -0.327 0.000 0.983 108 G HN 0.014 nan 8.290 nan 0.000 0.520 109 F N 1.522 121.472 119.950 -0.000 0.000 2.861 109 F HA -0.313 4.214 4.527 0.000 0.000 0.259 109 F C 2.158 177.972 175.800 0.022 0.000 1.358 109 F CA 1.440 59.448 58.000 0.013 0.000 1.706 109 F CB -1.499 37.508 39.000 0.012 0.000 0.637 109 F HN 0.512 nan 8.300 nan 0.000 0.459 110 S N 0.670 116.531 115.700 0.268 0.000 2.931 110 S HA -0.126 4.344 4.470 -0.000 0.000 0.342 110 S C 1.058 175.730 174.600 0.119 0.000 1.220 110 S CA 0.636 58.931 58.200 0.158 0.000 1.045 110 S CB -0.114 63.153 63.200 0.113 0.000 0.758 110 S HN 0.599 nan 8.310 nan 0.000 0.508 111 H N 6.355 125.457 119.070 0.054 0.000 2.261 111 H HA -0.084 4.472 4.556 -0.000 0.000 0.290 111 H C -1.412 173.928 175.328 0.021 0.000 1.081 111 H CA 2.460 58.528 56.048 0.034 0.000 1.196 111 H CB -0.853 28.926 29.762 0.028 0.000 1.350 111 H HN 0.529 nan 8.280 nan 0.000 0.498 112 P HA 0.053 nan 4.420 nan 0.000 0.237 112 P C -0.878 176.363 177.300 -0.098 0.000 1.788 112 P CA 0.168 63.158 63.100 -0.183 0.000 1.061 112 P CB 0.146 31.841 31.700 -0.010 0.000 1.967 113 V N 4.208 124.049 119.914 -0.122 0.000 2.071 113 V HA 0.007 4.127 4.120 -0.000 0.000 0.254 113 V C 1.408 177.444 176.094 -0.098 0.000 1.456 113 V CA -0.112 62.136 62.300 -0.087 0.000 1.383 113 V CB 0.357 32.125 31.823 -0.092 0.000 1.433 113 V HN 0.250 nan 8.190 nan 0.000 0.499 114 V N 5.205 125.072 119.914 -0.079 0.000 3.698 114 V HA 0.584 4.704 4.120 -0.000 0.000 0.280 114 V C 0.106 176.155 176.094 -0.075 0.000 0.995 114 V CA 0.322 62.580 62.300 -0.071 0.000 1.000 114 V CB 2.115 33.911 31.823 -0.045 0.000 1.248 114 V HN 0.400 nan 8.190 nan 0.000 0.429 115 V N 0.501 120.375 119.914 -0.067 0.000 3.225 115 V HA 0.515 4.635 4.120 -0.000 0.000 0.293 115 V C -1.361 174.708 176.094 -0.043 0.000 1.405 115 V CA -0.869 61.388 62.300 -0.072 0.000 1.038 115 V CB 2.109 33.858 31.823 -0.124 0.000 1.123 115 V HN 0.868 nan 8.190 nan 0.000 0.447 116 E N 2.962 123.142 120.200 -0.034 0.000 2.199 116 E HA 0.466 4.816 4.350 -0.000 0.000 0.265 116 E C -2.704 173.894 176.600 -0.004 0.000 0.882 116 E CA -1.925 54.468 56.400 -0.012 0.000 0.759 116 E CB 2.435 32.130 29.700 -0.008 0.000 1.148 116 E HN 0.477 nan 8.360 nan 0.000 0.412 117 P HA 0.038 nan 4.420 nan 0.000 0.262 117 P C -2.107 175.207 177.300 0.024 0.000 1.199 117 P CA -0.581 62.541 63.100 0.038 0.000 0.763 117 P CB 0.549 32.282 31.700 0.054 0.000 0.790 118 P HA 0.119 nan 4.420 nan 0.000 0.236 118 P C 0.744 178.056 177.300 0.020 0.000 1.160 118 P CA 0.734 63.843 63.100 0.016 0.000 0.688 118 P CB 0.713 32.419 31.700 0.010 0.000 1.193 119 E N -0.388 119.825 120.200 0.021 0.000 2.225 119 E HA 0.161 4.511 4.350 -0.000 0.000 0.202 119 E C 1.679 178.294 176.600 0.024 0.000 0.987 119 E CA 0.700 57.111 56.400 0.018 0.000 1.010 119 E CB -1.157 28.551 29.700 0.013 0.000 1.464 119 E HN 0.365 nan 8.360 nan 0.000 0.508 120 G N 2.277 111.093 108.800 0.026 0.000 3.717 120 G HA2 0.187 4.147 3.960 -0.000 0.000 0.258 120 G HA3 0.187 4.147 3.960 -0.000 0.000 0.258 120 G C 0.362 175.299 174.900 0.062 0.000 1.088 120 G CA -0.333 44.785 45.100 0.030 0.000 1.737 120 G HN 0.167 nan 8.290 nan 0.000 0.648 121 I N 1.883 122.505 120.570 0.087 0.000 3.309 121 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 121 I C 0.646 176.958 176.117 0.325 0.000 1.221 121 I CA 0.115 61.520 61.300 0.175 0.000 1.575 121 I CB -0.314 37.778 38.000 0.154 0.000 1.254 121 I HN 0.171 nan 8.210 nan 0.000 0.600 122 T N 2.106 116.782 114.554 0.202 0.000 2.944 122 T HA 0.650 5.000 4.350 -0.000 0.000 0.284 122 T C -0.726 174.120 174.700 0.243 0.000 1.010 122 T CA -0.298 61.803 62.100 0.002 0.000 1.025 122 T CB 1.061 69.862 68.868 -0.113 0.000 1.079 122 T HN 0.274 nan 8.240 nan 0.000 0.516 123 F N 0.042 119.978 119.950 -0.023 0.000 2.654 123 F HA 0.545 5.072 4.527 -0.000 0.000 0.314 123 F C -0.839 174.950 175.800 -0.018 0.000 1.116 123 F CA -1.338 56.647 58.000 -0.025 0.000 1.017 123 F CB 0.727 39.708 39.000 -0.031 0.000 1.285 123 F HN 0.297 nan 8.300 nan 0.000 0.448 124 E N 1.899 122.149 120.200 0.083 0.000 2.122 124 E HA 0.352 4.702 4.350 -0.000 0.000 0.288 124 E C -0.555 176.088 176.600 0.072 0.000 1.260 124 E CA -0.345 56.072 56.400 0.028 0.000 1.344 124 E CB 0.397 30.109 29.700 0.020 0.000 1.337 124 E HN 0.499 nan 8.360 nan 0.000 0.484 125 V N 2.877 122.859 119.914 0.113 0.000 2.415 125 V HA 0.110 4.230 4.120 -0.000 0.000 0.267 125 V C -1.458 174.680 176.094 0.073 0.000 1.042 125 V CA -0.662 61.712 62.300 0.124 0.000 1.000 125 V CB 0.573 32.512 31.823 0.194 0.000 1.015 125 V HN 0.419 nan 8.190 nan 0.000 0.478 126 P HA 0.104 nan 4.420 nan 0.000 0.223 126 P C 1.272 178.606 177.300 0.056 0.000 1.097 126 P CA 0.083 63.213 63.100 0.051 0.000 0.977 126 P CB 0.787 32.513 31.700 0.045 0.000 0.935 127 E N 1.316 121.565 120.200 0.082 0.000 2.160 127 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 127 E C -0.921 175.722 176.600 0.072 0.000 0.991 127 E CA 1.103 57.555 56.400 0.087 0.000 0.810 127 E CB -1.643 28.167 29.700 0.184 0.000 0.742 127 E HN 0.306 nan 8.360 nan 0.000 0.466 128 P HA 0.165 nan 4.420 nan 0.000 0.219 128 P C -1.022 176.348 177.300 0.117 0.000 1.832 128 P CA 0.148 63.304 63.100 0.094 0.000 1.014 128 P CB 0.072 31.816 31.700 0.075 0.000 1.939 129 T N 0.583 115.240 114.554 0.171 0.000 3.948 129 T HA 0.227 4.577 4.350 -0.000 0.000 0.303 129 T C 0.625 175.412 174.700 0.145 0.000 0.942 129 T CA -0.326 61.852 62.100 0.131 0.000 1.028 129 T CB 0.073 69.028 68.868 0.146 0.000 1.154 129 T HN 0.191 nan 8.240 nan 0.000 0.471 130 R N 0.959 121.537 120.500 0.129 0.000 2.642 130 R HA 0.268 4.608 4.340 -0.000 0.000 0.435 130 R C 0.142 176.488 176.300 0.076 0.000 1.046 130 R CA -0.168 55.999 56.100 0.113 0.000 1.103 130 R CB 1.268 31.643 30.300 0.125 0.000 1.425 130 R HN 0.282 nan 8.270 nan 0.000 0.586 131 V N 2.830 122.784 119.914 0.066 0.000 2.521 131 V HA 0.145 4.265 4.120 -0.000 0.000 0.286 131 V C 0.537 176.662 176.094 0.050 0.000 1.034 131 V CA -0.368 61.977 62.300 0.074 0.000 1.045 131 V CB 0.264 32.156 31.823 0.116 0.000 0.974 131 V HN 0.328 nan 8.190 nan 0.000 0.480 132 R N 5.083 125.614 120.500 0.051 0.000 2.577 132 R HA 0.620 4.960 4.340 -0.000 0.000 0.269 132 R C -0.159 176.158 176.300 0.028 0.000 1.084 132 R CA -0.322 55.796 56.100 0.030 0.000 1.163 132 R CB 0.829 31.151 30.300 0.037 0.000 1.100 132 R HN 0.804 nan 8.270 nan 0.000 0.547 133 V N -0.582 119.326 119.914 -0.009 0.000 2.458 133 V HA 0.125 4.245 4.120 -0.000 0.000 0.287 133 V C 0.039 176.148 176.094 0.026 0.000 1.009 133 V CA -0.072 62.222 62.300 -0.010 0.000 1.091 133 V CB 0.839 32.631 31.823 -0.051 0.000 0.960 133 V HN 0.724 nan 8.190 nan 0.000 0.476 134 S N 4.050 119.786 115.700 0.060 0.000 2.532 134 S HA 0.749 5.219 4.470 -0.000 0.000 0.256 134 S C 0.605 175.239 174.600 0.055 0.000 1.298 134 S CA 0.209 58.441 58.200 0.053 0.000 1.166 134 S CB 0.358 63.591 63.200 0.056 0.000 1.022 134 S HN 1.470 nan 8.310 nan 0.000 0.480 135 G N 3.670 112.487 108.800 0.029 0.000 4.490 135 G HA2 0.269 4.229 3.960 -0.000 0.000 0.233 135 G HA3 0.269 4.229 3.960 -0.000 0.000 0.233 135 G C 0.572 175.479 174.900 0.012 0.000 1.027 135 G CA 0.045 45.160 45.100 0.025 0.000 0.829 135 G HN 0.602 nan 8.290 nan 0.000 0.343 136 I N 0.491 121.064 120.570 0.004 0.000 4.828 136 I HA -0.218 3.952 4.170 -0.000 0.000 0.040 136 I C 0.108 176.229 176.117 0.006 0.000 0.633 136 I CA 2.020 63.317 61.300 -0.004 0.000 0.495 136 I CB -1.391 36.603 38.000 -0.009 0.000 0.501 136 I HN 0.412 nan 8.210 nan 0.000 0.152 137 D N 4.201 124.607 120.400 0.010 0.000 2.453 137 D HA 0.342 4.982 4.640 -0.000 0.000 0.238 137 D C -0.132 176.180 176.300 0.020 0.000 1.088 137 D CA -0.429 53.581 54.000 0.018 0.000 0.854 137 D CB 0.691 41.500 40.800 0.015 0.000 1.076 137 D HN 0.208 nan 8.370 nan 0.000 0.533 138 K N 3.960 124.376 120.400 0.026 0.000 2.231 138 K HA 0.202 4.522 4.320 -0.000 0.000 0.255 138 K C 0.189 176.805 176.600 0.028 0.000 1.108 138 K CA -0.580 55.721 56.287 0.024 0.000 0.997 138 K CB 2.000 34.514 32.500 0.024 0.000 1.549 138 K HN 0.378 nan 8.250 nan 0.000 0.419 139 Q N 2.257 122.071 119.800 0.023 0.000 2.642 139 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 139 Q C 1.007 177.019 176.000 0.020 0.000 0.845 139 Q CA 1.001 56.818 55.803 0.024 0.000 0.873 139 Q CB 0.237 28.989 28.738 0.022 0.000 1.190 139 Q HN 0.534 nan 8.270 nan 0.000 0.642 140 K N -0.075 120.335 120.400 0.016 0.000 2.515 140 K HA 0.016 4.336 4.320 -0.000 0.000 0.196 140 K C 1.432 178.038 176.600 0.010 0.000 1.038 140 K CA 1.015 57.310 56.287 0.013 0.000 0.967 140 K CB -0.551 31.956 32.500 0.010 0.000 0.780 140 K HN 0.013 nan 8.250 nan 0.000 0.483 141 V N 0.521 120.442 119.914 0.011 0.000 3.623 141 V HA 0.107 4.227 4.120 -0.000 0.000 0.271 141 V C 1.963 178.062 176.094 0.009 0.000 1.248 141 V CA 1.101 63.405 62.300 0.006 0.000 1.156 141 V CB -0.102 31.724 31.823 0.006 0.000 0.870 141 V HN 0.598 nan 8.190 nan 0.000 0.453 142 G N -0.041 108.770 108.800 0.019 0.000 2.551 142 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 142 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 142 G C 1.249 176.163 174.900 0.023 0.000 1.137 142 G CA 0.202 45.319 45.100 0.029 0.000 0.798 142 G HN 0.599 nan 8.290 nan 0.000 0.536 143 Q N -0.513 119.296 119.800 0.015 0.000 2.281 143 Q HA 0.347 4.687 4.340 -0.000 0.000 0.215 143 Q C 1.880 177.882 176.000 0.003 0.000 0.867 143 Q CA -0.142 55.668 55.803 0.011 0.000 0.940 143 Q CB 0.864 29.609 28.738 0.011 0.000 1.111 143 Q HN 0.273 nan 8.270 nan 0.000 0.513 144 V N 0.705 120.618 119.914 -0.002 0.000 2.490 144 V HA 0.064 4.184 4.120 -0.000 0.000 0.238 144 V C 2.001 178.080 176.094 -0.024 0.000 1.056 144 V CA 1.532 63.825 62.300 -0.012 0.000 1.075 144 V CB -0.038 31.778 31.823 -0.012 0.000 0.746 144 V HN 0.328 nan 8.190 nan 0.000 0.479 145 A N -0.179 122.624 122.820 -0.028 0.000 2.194 145 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 145 A C 2.176 179.741 177.584 -0.031 0.000 1.162 145 A CA 2.093 54.102 52.037 -0.048 0.000 0.674 145 A CB -0.647 18.315 19.000 -0.063 0.000 0.789 145 A HN 0.761 nan 8.150 nan 0.000 0.470 146 A N 0.240 123.053 122.820 -0.011 0.000 1.903 146 A HA -0.064 4.256 4.320 -0.000 0.000 0.213 146 A C 1.619 179.197 177.584 -0.009 0.000 1.185 146 A CA 1.000 53.038 52.037 0.002 0.000 0.628 146 A CB -0.412 18.595 19.000 0.013 0.000 0.830 146 A HN 0.524 nan 8.150 nan 0.000 0.446 147 N N -0.468 118.223 118.700 -0.016 0.000 2.626 147 N HA -0.029 4.711 4.740 -0.000 0.000 0.193 147 N C 0.396 175.883 175.510 -0.038 0.000 1.213 147 N CA 0.848 53.885 53.050 -0.022 0.000 0.914 147 N CB 0.191 38.665 38.487 -0.022 0.000 0.994 147 N HN 0.407 nan 8.380 nan 0.000 0.447 148 I N -0.553 119.991 120.570 -0.043 0.000 4.730 148 I HA 0.074 4.244 4.170 -0.000 0.000 0.332 148 I C 1.755 177.835 176.117 -0.062 0.000 1.299 148 I CA 0.028 61.288 61.300 -0.066 0.000 1.294 148 I CB 0.390 38.340 38.000 -0.083 0.000 1.317 148 I HN -0.162 nan 8.210 nan 0.000 0.457 149 R N 0.948 121.430 120.500 -0.029 0.000 2.092 149 R HA 0.093 4.433 4.340 -0.000 0.000 0.231 149 R C 2.152 178.441 176.300 -0.019 0.000 1.119 149 R CA 1.212 57.310 56.100 -0.003 0.000 0.970 149 R CB -0.734 29.590 30.300 0.040 0.000 0.864 149 R HN 0.303 nan 8.270 nan 0.000 0.440 150 A N 1.743 124.552 122.820 -0.019 0.000 2.104 150 A HA -0.148 4.172 4.320 -0.000 0.000 0.223 150 A C 1.139 178.696 177.584 -0.045 0.000 1.164 150 A CA 1.022 53.045 52.037 -0.023 0.000 0.659 150 A CB -0.441 18.545 19.000 -0.024 0.000 0.808 150 A HN 0.082 nan 8.150 nan 0.000 0.465 151 I N 0.146 120.675 120.570 -0.069 0.000 2.260 151 I HA 0.164 4.334 4.170 -0.000 0.000 0.297 151 I C 1.113 177.155 176.117 -0.124 0.000 1.143 151 I CA -0.049 61.189 61.300 -0.104 0.000 1.271 151 I CB -0.404 37.521 38.000 -0.126 0.000 1.461 151 I HN 0.274 nan 8.210 nan 0.000 0.530 152 R N 3.959 124.394 120.500 -0.108 0.000 1.369 152 R HA -0.372 3.968 4.340 -0.000 0.000 0.056 152 R C 1.557 177.787 176.300 -0.117 0.000 0.958 152 R CA 2.161 58.193 56.100 -0.114 0.000 1.206 152 R CB -1.271 28.927 30.300 -0.171 0.000 0.475 152 R HN 0.552 nan 8.270 nan 0.000 0.479 153 K N -1.737 118.524 120.400 -0.232 0.000 4.308 153 K HA -0.249 4.071 4.320 -0.000 0.000 0.233 153 K C -1.736 174.744 176.600 -0.200 0.000 0.710 153 K CA 2.221 58.298 56.287 -0.350 0.000 0.749 153 K CB -2.578 29.889 32.500 -0.055 0.000 0.766 153 K HN 0.353 nan 8.250 nan 0.000 0.824 154 P HA -0.004 nan 4.420 nan 0.000 0.269 154 P C -0.230 177.184 177.300 0.189 0.000 1.205 154 P CA 0.938 64.195 63.100 0.261 0.000 0.780 154 P CB 0.432 32.251 31.700 0.199 0.000 0.858 155 S N 0.182 116.042 115.700 0.266 0.000 4.541 155 S HA 0.232 4.702 4.470 -0.000 0.000 0.054 155 S C -0.526 174.152 174.600 0.129 0.000 0.861 155 S CA -0.071 58.312 58.200 0.305 0.000 0.871 155 S CB -1.588 61.657 63.200 0.075 0.000 0.607 155 S HN 0.537 nan 8.310 nan 0.000 0.783 156 A N 2.548 125.571 122.820 0.338 0.000 3.168 156 A HA 0.651 4.971 4.320 -0.000 0.000 0.260 156 A C 0.250 178.042 177.584 0.347 0.000 1.598 156 A CA 0.282 52.458 52.037 0.231 0.000 1.285 156 A CB -1.089 18.014 19.000 0.171 0.000 1.149 156 A HN 1.495 nan 8.150 nan 0.000 0.630 157 Y N -3.445 116.916 120.300 0.101 0.000 2.508 157 Y HA 0.312 4.862 4.550 -0.000 0.000 0.292 157 Y C 0.277 176.281 175.900 0.173 0.000 1.038 157 Y CA -0.364 57.797 58.100 0.101 0.000 0.969 157 Y CB 0.372 38.877 38.460 0.076 0.000 1.388 157 Y HN 0.336 nan 8.280 nan 0.000 0.570 158 H N 2.704 121.126 119.070 -1.080 0.000 2.786 158 H HA 0.413 4.969 4.556 -0.000 0.000 0.284 158 H C -0.981 174.083 175.328 -0.441 0.000 1.104 158 H CA -1.464 54.180 56.048 -0.672 0.000 1.339 158 H CB 0.996 30.292 29.762 -0.777 0.000 1.427 158 H HN 0.290 nan 8.280 nan 0.000 0.497 159 E N 3.955 123.983 120.200 -0.286 0.000 2.752 159 E HA 0.073 4.423 4.350 -0.000 0.000 0.241 159 E C -0.004 176.471 176.600 -0.208 0.000 1.016 159 E CA 0.831 57.124 56.400 -0.178 0.000 0.952 159 E CB 0.087 29.723 29.700 -0.107 0.000 0.921 159 E HN 0.786 nan 8.360 nan 0.000 0.515 160 K N 2.212 122.531 120.400 -0.136 0.000 2.443 160 K HA 0.304 4.624 4.320 -0.000 0.000 0.367 160 K C 0.961 177.450 176.600 -0.184 0.000 0.609 160 K CA 0.080 56.278 56.287 -0.148 0.000 0.501 160 K CB -0.691 31.702 32.500 -0.177 0.000 2.001 160 K HN 0.580 nan 8.250 nan 0.000 0.734 161 G N 1.849 110.521 108.800 -0.214 0.000 2.815 161 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.326 161 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.326 161 G C 0.032 174.649 174.900 -0.472 0.000 1.191 161 G CA 0.687 45.596 45.100 -0.319 0.000 0.965 161 G HN 1.319 nan 8.290 nan 0.000 0.564 162 I N -1.589 118.464 120.570 -0.861 0.000 1.642 162 I HA 0.336 4.506 4.170 -0.000 0.000 0.315 162 I C -1.409 174.076 176.117 -1.053 0.000 3.084 162 I CA -0.317 60.538 61.300 -0.741 0.000 1.028 162 I CB -0.291 37.444 38.000 -0.443 0.000 2.455 162 I HN 1.081 nan 8.210 nan 0.000 0.686 163 Y N 5.200 125.483 120.300 -0.028 0.000 2.958 163 Y HA 0.383 4.933 4.550 -0.000 0.000 0.315 163 Y C 0.580 176.530 175.900 0.082 0.000 1.541 163 Y CA -0.362 57.770 58.100 0.054 0.000 1.087 163 Y CB -0.123 38.400 38.460 0.104 0.000 1.593 163 Y HN 0.486 nan 8.280 nan 0.000 0.446 164 Y N 0.440 120.847 120.300 0.178 0.000 1.956 164 Y HA -0.258 4.292 4.550 -0.000 0.000 0.258 164 Y C 2.076 178.024 175.900 0.080 0.000 1.152 164 Y CA 3.208 61.362 58.100 0.091 0.000 1.093 164 Y CB -0.726 37.777 38.460 0.070 0.000 0.945 164 Y HN 0.621 nan 8.280 nan 0.000 0.488 165 A N -2.765 120.237 122.820 0.303 0.000 2.334 165 A HA 0.565 4.885 4.320 -0.000 0.000 0.184 165 A C 0.741 178.435 177.584 0.184 0.000 1.594 165 A CA 0.628 52.780 52.037 0.191 0.000 1.162 165 A CB 0.309 19.400 19.000 0.151 0.000 1.426 165 A HN 0.602 nan 8.150 nan 0.000 0.494 166 G N 0.528 109.439 108.800 0.186 0.000 1.853 166 G HA2 0.429 4.389 3.960 -0.000 0.000 0.225 166 G HA3 0.429 4.389 3.960 -0.000 0.000 0.225 166 G C -1.816 173.039 174.900 -0.075 0.000 1.960 166 G CA -0.593 44.576 45.100 0.115 0.000 0.909 166 G HN 0.010 nan 8.290 nan 0.000 0.599 167 E N 3.315 123.314 120.200 -0.335 0.000 2.173 167 E HA 0.410 4.760 4.350 -0.000 0.000 0.249 167 E C -1.802 174.516 176.600 -0.469 0.000 0.923 167 E CA -1.640 54.504 56.400 -0.427 0.000 0.754 167 E CB 1.674 31.097 29.700 -0.462 0.000 1.177 167 E HN 0.447 nan 8.360 nan 0.000 0.430 168 P HA -0.076 nan 4.420 nan 0.000 0.263 168 P C 0.269 177.478 177.300 -0.151 0.000 1.175 168 P CA 0.269 63.271 63.100 -0.163 0.000 0.761 168 P CB 0.806 32.448 31.700 -0.097 0.000 0.794 169 V N -0.476 119.379 119.914 -0.098 0.000 3.415 169 V HA 0.342 4.462 4.120 -0.000 0.000 0.315 169 V C 0.405 176.500 176.094 0.002 0.000 1.516 169 V CA -0.398 61.872 62.300 -0.050 0.000 1.122 169 V CB -0.811 30.989 31.823 -0.039 0.000 0.988 169 V HN 0.759 nan 8.190 nan 0.000 0.474 170 R N 0.752 121.254 120.500 0.003 0.000 1.430 170 R HA -0.132 4.208 4.340 -0.000 0.000 0.404 170 R C -1.267 175.068 176.300 0.059 0.000 1.314 170 R CA 0.181 56.296 56.100 0.025 0.000 1.171 170 R CB -0.576 29.736 30.300 0.021 0.000 3.410 170 R HN 0.493 nan 8.270 nan 0.000 0.488 171 L N 3.852 125.113 121.223 0.062 0.000 2.417 171 L HA 0.350 4.690 4.340 -0.000 0.000 0.268 171 L C 0.568 177.513 176.870 0.125 0.000 1.158 171 L CA 0.256 55.155 54.840 0.099 0.000 0.819 171 L CB 0.859 42.956 42.059 0.064 0.000 1.112 171 L HN 0.443 nan 8.230 nan 0.000 0.458 172 K N 4.035 124.558 120.400 0.205 0.000 2.316 172 K HA 0.374 4.694 4.320 -0.000 0.000 0.267 172 K C -1.842 174.861 176.600 0.171 0.000 1.025 172 K CA -1.629 54.761 56.287 0.171 0.000 0.896 172 K CB 1.076 33.671 32.500 0.160 0.000 1.124 172 K HN 0.260 nan 8.250 nan 0.000 0.451 173 P HA -0.081 nan 4.420 nan 0.000 0.208 173 P C 0.694 178.040 177.300 0.078 0.000 1.195 173 P CA 1.965 65.119 63.100 0.089 0.000 0.927 173 P CB 0.108 31.843 31.700 0.059 0.000 0.778 174 G N -0.336 108.494 108.800 0.051 0.000 4.677 174 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.215 174 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.215 174 G C 0.994 175.907 174.900 0.022 0.000 1.506 174 G CA 0.681 45.799 45.100 0.030 0.000 1.016 174 G HN 0.466 nan 8.290 nan 0.000 0.653 175 K N 0.120 120.535 120.400 0.026 0.000 4.675 175 K HA 0.752 5.072 4.320 -0.000 0.000 0.244 175 K C 0.536 177.151 176.600 0.025 0.000 1.075 175 K CA 0.254 56.553 56.287 0.020 0.000 1.964 175 K CB 0.681 33.190 32.500 0.016 0.000 2.954 175 K HN 0.828 nan 8.250 nan 0.000 0.670 176 A N 0.190 123.026 122.820 0.026 0.000 2.354 176 A HA 0.742 5.062 4.320 -0.000 0.000 0.321 176 A C -0.762 176.844 177.584 0.035 0.000 1.125 176 A CA -0.464 51.590 52.037 0.028 0.000 0.799 176 A CB 1.720 20.733 19.000 0.022 0.000 1.293 176 A HN 0.521 nan 8.150 nan 0.000 0.452 177 G N -0.874 107.949 108.800 0.038 0.000 2.638 177 G HA2 0.666 4.626 3.960 -0.000 0.000 0.302 177 G HA3 0.666 4.626 3.960 -0.000 0.000 0.302 177 G C 0.538 175.462 174.900 0.040 0.000 1.365 177 G CA 0.376 45.504 45.100 0.047 0.000 0.987 177 G HN 2.052 nan 8.290 nan 0.000 0.495 178 A N 1.861 124.707 122.820 0.043 0.000 3.133 178 A HA -0.253 4.067 4.320 -0.000 0.000 0.325 178 A C 1.148 178.748 177.584 0.027 0.000 1.522 178 A CA 2.309 54.367 52.037 0.035 0.000 1.116 178 A CB -1.202 17.819 19.000 0.035 0.000 0.760 178 A HN 0.819 nan 8.150 nan 0.000 0.411 179 K N 0.000 120.414 120.400 0.024 0.000 2.780 179 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 179 K CA 0.000 56.298 56.287 0.019 0.000 0.838 179 K CB 0.000 32.509 32.500 0.016 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543