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 2z8u_1_A DATA FIRST_RESID 3 DATA SEQUENCE PEIKIVNVVV STKIGDNIDL EEVAMILENA EXXXXXXXGL VCRLSVPKVA DATA SEQUENCE LLIFRSGKVN CTGAKSKEEA EIAIKKIIKE LKDAGIDVIE NPEIKIQNMV DATA SEQUENCE ATADLGIEPN LDDIALMVEG TEYEPEQFPG LVYRLDDPKV VVLIFGSGKV DATA SEQUENCE VITGLKSEED AKRALKKILD TIKEVQ 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.309 177.300 0.015 0.000 1.155 3 P CA 0.000 63.109 63.100 0.015 0.000 0.800 3 P CB 0.000 31.711 31.700 0.019 0.000 0.726 4 E N 1.620 121.829 120.200 0.015 0.000 2.331 4 E HA 0.529 4.880 4.350 0.000 0.000 0.272 4 E C -0.782 175.829 176.600 0.018 0.000 1.036 4 E CA -0.641 55.768 56.400 0.014 0.000 0.864 4 E CB 1.151 30.858 29.700 0.012 0.000 1.035 4 E HN 0.271 nan 8.360 nan 0.000 0.408 5 I N 2.405 122.985 120.570 0.017 0.000 2.353 5 I HA 0.164 4.335 4.170 0.000 0.000 0.293 5 I C 0.123 176.251 176.117 0.018 0.000 0.992 5 I CA -0.314 60.998 61.300 0.020 0.000 1.268 5 I CB 1.289 39.301 38.000 0.019 0.000 1.387 5 I HN 0.541 nan 8.210 nan 0.000 0.478 6 K N 7.075 127.488 120.400 0.021 0.000 2.235 6 K HA 0.490 4.810 4.320 0.000 0.000 0.266 6 K C -1.069 175.543 176.600 0.020 0.000 0.980 6 K CA -0.617 55.681 56.287 0.018 0.000 0.849 6 K CB 0.889 33.399 32.500 0.017 0.000 1.098 6 K HN 0.375 nan 8.250 nan 0.000 0.445 7 I N 5.813 126.392 120.570 0.016 0.000 2.396 7 I HA 0.027 4.197 4.170 0.000 0.000 0.289 7 I C 0.897 177.024 176.117 0.016 0.000 1.056 7 I CA -0.121 61.189 61.300 0.016 0.000 1.365 7 I CB 1.099 39.107 38.000 0.013 0.000 1.407 7 I HN 0.607 nan 8.210 nan 0.000 0.509 8 V N 5.775 125.701 119.914 0.020 0.000 3.085 8 V HA 0.065 4.185 4.120 0.000 0.000 0.245 8 V C 0.379 176.483 176.094 0.016 0.000 1.114 8 V CA 0.652 62.963 62.300 0.018 0.000 1.108 8 V CB -0.227 31.610 31.823 0.023 0.000 0.798 8 V HN 0.947 nan 8.190 nan 0.000 0.471 9 N N -0.151 118.559 118.700 0.017 0.000 2.591 9 N HA 0.480 5.220 4.740 0.000 0.000 0.263 9 N C -1.194 174.324 175.510 0.013 0.000 1.308 9 N CA -0.246 52.812 53.050 0.014 0.000 0.837 9 N CB 2.296 40.792 38.487 0.015 0.000 1.548 9 N HN -0.014 nan 8.380 nan 0.000 0.493 10 V N -1.790 118.129 119.914 0.010 0.000 2.914 10 V HA 0.876 4.996 4.120 0.000 0.000 0.314 10 V C -0.906 175.192 176.094 0.007 0.000 1.084 10 V CA -0.875 61.430 62.300 0.009 0.000 0.963 10 V CB 1.570 33.397 31.823 0.007 0.000 1.025 10 V HN 0.522 nan 8.190 nan 0.000 0.432 11 V N 3.190 123.109 119.914 0.008 0.000 2.459 11 V HA 0.700 4.820 4.120 0.000 0.000 0.295 11 V C -0.208 175.890 176.094 0.007 0.000 1.029 11 V CA -0.392 61.912 62.300 0.007 0.000 0.874 11 V CB 1.580 33.410 31.823 0.010 0.000 0.985 11 V HN 0.824 nan 8.190 nan 0.000 0.438 12 V N 3.589 123.505 119.914 0.004 0.000 2.823 12 V HA 0.728 4.848 4.120 0.000 0.000 0.312 12 V C -0.029 176.068 176.094 0.005 0.000 1.072 12 V CA -0.473 61.830 62.300 0.004 0.000 0.937 12 V CB 2.496 34.320 31.823 0.001 0.000 1.013 12 V HN 0.993 nan 8.190 nan 0.000 0.430 13 S N 1.867 117.574 115.700 0.011 0.000 2.568 13 S HA 0.910 5.381 4.470 0.000 0.000 0.302 13 S C -0.527 174.082 174.600 0.014 0.000 1.082 13 S CA -0.549 57.661 58.200 0.017 0.000 1.009 13 S CB 2.252 65.473 63.200 0.034 0.000 1.069 13 S HN 0.886 nan 8.310 nan 0.000 0.500 14 T N 0.167 114.730 114.554 0.015 0.000 2.671 14 T HA 0.550 4.900 4.350 0.000 0.000 0.300 14 T C -2.057 172.656 174.700 0.022 0.000 1.238 14 T CA -0.729 61.379 62.100 0.014 0.000 1.020 14 T CB 1.516 70.387 68.868 0.005 0.000 1.503 14 T HN 0.687 nan 8.240 nan 0.000 0.497 15 K N 2.117 122.528 120.400 0.019 0.000 2.541 15 K HA 0.441 4.762 4.320 0.000 0.000 0.250 15 K C 0.594 177.203 176.600 0.014 0.000 0.950 15 K CA -0.414 55.887 56.287 0.023 0.000 0.805 15 K CB 1.195 33.711 32.500 0.027 0.000 1.166 15 K HN 0.618 nan 8.250 nan 0.000 0.430 16 I N -0.953 119.625 120.570 0.013 0.000 3.956 16 I HA 0.370 4.541 4.170 0.000 0.000 0.333 16 I C 0.573 176.696 176.117 0.009 0.000 1.302 16 I CA -0.166 61.138 61.300 0.007 0.000 1.122 16 I CB 0.668 38.668 38.000 -0.000 0.000 1.013 16 I HN 0.650 nan 8.210 nan 0.000 0.405 17 G N 1.667 110.476 108.800 0.015 0.000 2.452 17 G HA2 0.297 4.257 3.960 0.000 0.000 0.224 17 G HA3 0.297 4.257 3.960 0.000 0.000 0.224 17 G C -2.218 172.694 174.900 0.020 0.000 1.208 17 G CA -0.039 45.070 45.100 0.015 0.000 0.946 17 G HN 0.477 nan 8.290 nan 0.000 0.481 18 D N -1.941 118.471 120.400 0.019 0.000 2.661 18 D HA 0.525 5.165 4.640 0.000 0.000 0.228 18 D C -0.108 176.204 176.300 0.022 0.000 1.210 18 D CA -0.662 53.352 54.000 0.023 0.000 0.826 18 D CB 1.331 42.142 40.800 0.018 0.000 1.542 18 D HN 0.774 nan 8.370 nan 0.000 0.447 19 N N -0.130 118.585 118.700 0.026 0.000 2.696 19 N HA -0.172 4.568 4.740 0.000 0.000 0.256 19 N C -0.843 174.682 175.510 0.024 0.000 1.031 19 N CA 0.233 53.298 53.050 0.024 0.000 0.730 19 N CB -0.852 37.644 38.487 0.017 0.000 0.894 19 N HN 0.509 nan 8.380 nan 0.000 0.544 20 I N -0.427 120.162 120.570 0.031 0.000 2.588 20 I HA 0.034 4.204 4.170 0.000 0.000 0.283 20 I C 0.801 176.933 176.117 0.026 0.000 1.119 20 I CA -0.042 61.273 61.300 0.026 0.000 1.419 20 I CB 0.532 38.548 38.000 0.027 0.000 1.394 20 I HN 0.258 nan 8.210 nan 0.000 0.562 21 D N 6.800 127.211 120.400 0.019 0.000 2.393 21 D HA 0.164 4.804 4.640 0.000 0.000 0.232 21 D C 0.892 177.201 176.300 0.016 0.000 1.192 21 D CA -0.107 53.904 54.000 0.017 0.000 0.882 21 D CB 1.034 41.841 40.800 0.012 0.000 1.038 21 D HN 0.504 nan 8.370 nan 0.000 0.499 22 L N 2.867 124.103 121.223 0.021 0.000 2.141 22 L HA -0.108 4.232 4.340 0.000 0.000 0.209 22 L C 2.265 179.141 176.870 0.010 0.000 1.094 22 L CA 0.794 55.644 54.840 0.016 0.000 0.763 22 L CB -0.101 41.974 42.059 0.026 0.000 0.908 22 L HN 0.448 nan 8.230 nan 0.000 0.437 23 E N 0.597 120.804 120.200 0.012 0.000 2.153 23 E HA -0.261 4.089 4.350 0.000 0.000 0.194 23 E C 1.908 178.511 176.600 0.005 0.000 0.988 23 E CA 1.414 57.819 56.400 0.009 0.000 0.811 23 E CB 0.172 29.878 29.700 0.010 0.000 0.746 23 E HN 0.625 nan 8.360 nan 0.000 0.466 24 E N -0.642 119.561 120.200 0.005 0.000 2.442 24 E HA -0.053 4.297 4.350 0.000 0.000 0.195 24 E C 1.728 178.329 176.600 0.001 0.000 1.030 24 E CA 0.479 56.880 56.400 0.003 0.000 0.869 24 E CB 0.351 30.053 29.700 0.004 0.000 0.857 24 E HN 0.093 nan 8.360 nan 0.000 0.505 25 V N 1.594 121.508 119.914 0.000 0.000 2.453 25 V HA -0.124 3.996 4.120 0.000 0.000 0.247 25 V C 2.520 178.611 176.094 -0.006 0.000 1.048 25 V CA 1.587 63.885 62.300 -0.004 0.000 1.049 25 V CB -0.379 31.440 31.823 -0.007 0.000 0.672 25 V HN 0.477 nan 8.190 nan 0.000 0.457 26 A N -0.754 122.063 122.820 -0.005 0.000 2.125 26 A HA -0.179 4.141 4.320 0.000 0.000 0.219 26 A C 2.187 179.769 177.584 -0.004 0.000 1.156 26 A CA 1.859 53.893 52.037 -0.006 0.000 0.671 26 A CB -0.492 18.506 19.000 -0.004 0.000 0.794 26 A HN 0.522 nan 8.150 nan 0.000 0.459 27 M N -0.952 118.647 119.600 -0.003 0.000 2.236 27 M HA 0.028 4.508 4.480 0.000 0.000 0.266 27 M C 1.617 177.915 176.300 -0.003 0.000 1.070 27 M CA 1.442 56.741 55.300 -0.002 0.000 1.137 27 M CB -0.118 32.482 32.600 -0.001 0.000 1.378 27 M HN 0.449 nan 8.290 nan 0.000 0.426 28 I N -0.193 120.375 120.570 -0.004 0.000 2.494 28 I HA -0.062 4.108 4.170 0.000 0.000 0.250 28 I C 0.368 176.481 176.117 -0.006 0.000 1.112 28 I CA 0.329 61.626 61.300 -0.005 0.000 1.438 28 I CB 0.001 37.998 38.000 -0.005 0.000 1.111 28 I HN 0.075 nan 8.210 nan 0.000 0.431 29 L N 2.682 123.900 121.223 -0.008 0.000 2.260 29 L HA 0.212 4.552 4.340 0.000 0.000 0.289 29 L C -0.005 176.859 176.870 -0.010 0.000 1.057 29 L CA -0.483 54.350 54.840 -0.010 0.000 0.811 29 L CB 0.408 42.458 42.059 -0.015 0.000 1.184 29 L HN 0.121 nan 8.230 nan 0.000 0.429 30 E N 4.186 124.381 120.200 -0.009 0.000 2.376 30 E HA 0.074 4.425 4.350 0.000 0.000 0.266 30 E C -0.466 176.128 176.600 -0.009 0.000 1.009 30 E CA 0.025 56.420 56.400 -0.008 0.000 0.902 30 E CB 0.346 30.042 29.700 -0.006 0.000 0.972 30 E HN 0.571 nan 8.360 nan 0.000 0.439 31 N N 0.817 119.512 118.700 -0.009 0.000 4.073 31 N HA -0.071 4.669 4.740 0.000 0.000 0.298 31 N C -1.310 174.192 175.510 -0.014 0.000 2.176 31 N CA 0.426 53.470 53.050 -0.011 0.000 2.735 31 N CB -0.338 38.142 38.487 -0.012 0.000 0.403 31 N HN 0.615 nan 8.380 nan 0.000 0.602 32 A N 1.680 124.493 122.820 -0.013 0.000 2.333 32 A HA 0.304 4.624 4.320 0.000 0.000 0.298 32 A C -0.124 177.453 177.584 -0.012 0.000 1.239 32 A CA -0.625 51.402 52.037 -0.016 0.000 0.896 32 A CB 0.343 19.334 19.000 -0.015 0.000 1.421 32 A HN 0.635 nan 8.150 nan 0.000 0.433 42 L N 1.887 123.071 121.223 -0.066 0.000 2.257 42 L HA 0.730 5.070 4.340 0.000 0.000 0.290 42 L C -0.546 176.274 176.870 -0.084 0.000 1.044 42 L CA -0.763 54.044 54.840 -0.056 0.000 0.810 42 L CB 1.366 43.401 42.059 -0.042 0.000 1.193 42 L HN 0.238 nan 8.230 nan 0.000 0.425 43 V N 5.245 125.124 119.914 -0.059 0.000 2.406 43 V HA 0.219 4.339 4.120 0.000 0.000 0.272 43 V C 0.017 176.084 176.094 -0.045 0.000 1.043 43 V CA -0.384 61.881 62.300 -0.059 0.000 0.915 43 V CB 1.023 32.823 31.823 -0.039 0.000 0.988 43 V HN 0.899 nan 8.190 nan 0.000 0.466 44 C N 7.444 126.714 119.300 -0.049 0.000 2.455 44 C HA 0.728 5.189 4.460 0.000 0.000 0.320 44 C C -0.160 174.812 174.990 -0.031 0.000 1.226 44 C CA -0.784 58.212 59.018 -0.036 0.000 1.569 44 C CB 1.042 28.760 27.740 -0.037 0.000 2.200 44 C HN 0.977 nan 8.230 nan 0.000 0.491 45 R N 5.721 126.208 120.500 -0.022 0.000 2.439 45 R HA 0.638 4.978 4.340 0.000 0.000 0.310 45 R C -1.025 175.266 176.300 -0.015 0.000 0.955 45 R CA -0.482 55.607 56.100 -0.018 0.000 0.853 45 R CB 1.202 31.494 30.300 -0.014 0.000 1.171 45 R HN 0.662 nan 8.270 nan 0.000 0.449 46 L N 0.880 122.094 121.223 -0.014 0.000 2.360 46 L HA 0.358 4.698 4.340 0.000 0.000 0.271 46 L C 1.182 178.047 176.870 -0.009 0.000 1.057 46 L CA -0.464 54.369 54.840 -0.012 0.000 0.803 46 L CB 1.712 43.764 42.059 -0.012 0.000 1.207 46 L HN 0.630 nan 8.230 nan 0.000 0.445 47 S N 1.101 116.797 115.700 -0.008 0.000 2.421 47 S HA 0.113 4.584 4.470 0.000 0.000 0.224 47 S C 0.425 175.022 174.600 -0.005 0.000 1.035 47 S CA 0.204 58.400 58.200 -0.006 0.000 0.953 47 S CB 0.347 63.544 63.200 -0.005 0.000 0.810 47 S HN 0.393 nan 8.310 nan 0.000 0.497 48 V N 4.446 124.357 119.914 -0.006 0.000 2.385 48 V HA 0.429 4.550 4.120 0.000 0.000 0.277 48 V C -2.381 173.710 176.094 -0.005 0.000 1.012 48 V CA -1.714 60.583 62.300 -0.005 0.000 0.832 48 V CB 1.249 33.069 31.823 -0.004 0.000 1.028 48 V HN 0.316 nan 8.190 nan 0.000 0.436 49 P HA 0.205 nan 4.420 nan 0.000 0.274 49 P C -0.499 176.797 177.300 -0.006 0.000 1.246 49 P CA -0.609 62.488 63.100 -0.005 0.000 0.795 49 P CB 1.240 32.937 31.700 -0.004 0.000 1.006 50 K N 1.120 121.517 120.400 -0.005 0.000 2.127 50 K HA 0.308 4.629 4.320 0.000 0.000 0.261 50 K C -0.238 176.359 176.600 -0.006 0.000 1.129 50 K CA -0.358 55.926 56.287 -0.005 0.000 0.993 50 K CB -0.728 31.770 32.500 -0.004 0.000 1.410 50 K HN 0.349 nan 8.250 nan 0.000 0.380 51 V N -0.384 119.525 119.914 -0.009 0.000 3.078 51 V HA 0.900 5.020 4.120 0.000 0.000 0.311 51 V C -1.072 175.012 176.094 -0.016 0.000 1.138 51 V CA -1.155 61.138 62.300 -0.011 0.000 1.007 51 V CB 1.764 33.580 31.823 -0.012 0.000 1.045 51 V HN 0.501 nan 8.190 nan 0.000 0.432 52 A N 2.743 125.552 122.820 -0.019 0.000 2.365 52 A HA 0.978 5.298 4.320 0.000 0.000 0.318 52 A C -1.233 176.328 177.584 -0.040 0.000 1.091 52 A CA -0.696 51.325 52.037 -0.027 0.000 0.763 52 A CB 1.426 20.412 19.000 -0.024 0.000 1.248 52 A HN 1.045 nan 8.150 nan 0.000 0.442 53 L N 1.573 122.764 121.223 -0.054 0.000 2.385 53 L HA 0.592 4.932 4.340 0.000 0.000 0.273 53 L C -0.773 176.027 176.870 -0.118 0.000 0.990 53 L CA -0.371 54.422 54.840 -0.078 0.000 0.821 53 L CB 1.922 43.940 42.059 -0.068 0.000 1.279 53 L HN 0.637 nan 8.230 nan 0.000 0.412 54 L N 4.804 125.918 121.223 -0.181 0.000 2.295 54 L HA 0.650 4.990 4.340 0.000 0.000 0.281 54 L C -1.005 175.568 176.870 -0.495 0.000 1.018 54 L CA 0.069 54.727 54.840 -0.305 0.000 0.841 54 L CB 0.715 42.588 42.059 -0.311 0.000 1.218 54 L HN 0.443 nan 8.230 nan 0.000 0.424 55 I N 5.494 125.822 120.570 -0.402 0.000 2.336 55 I HA 0.376 4.546 4.170 0.000 0.000 0.292 55 I C -0.428 175.473 176.117 -0.360 0.000 0.991 55 I CA -0.220 60.871 61.300 -0.347 0.000 1.227 55 I CB 0.895 38.807 38.000 -0.146 0.000 1.366 55 I HN 0.437 nan 8.210 nan 0.000 0.466 56 F N 4.126 124.076 119.950 0.000 0.000 2.408 56 F HA 0.459 4.986 4.527 0.000 0.000 0.325 56 F C 1.686 177.486 175.800 -0.000 0.000 1.082 56 F CA -0.786 57.214 58.000 -0.000 0.000 1.032 56 F CB 0.746 39.746 39.000 -0.000 0.000 1.259 56 F HN 0.365 nan 8.300 nan 0.000 0.503 57 R N 0.193 120.821 120.500 0.215 0.000 2.127 57 R HA -0.145 4.195 4.340 0.000 0.000 0.238 57 R C 2.194 178.554 176.300 0.100 0.000 1.134 57 R CA 1.603 57.770 56.100 0.112 0.000 0.975 57 R CB -0.532 29.814 30.300 0.078 0.000 0.865 57 R HN 0.788 nan 8.270 nan 0.000 0.447 58 S N -0.920 114.857 115.700 0.129 0.000 2.440 58 S HA -0.078 4.392 4.470 0.000 0.000 0.238 58 S C 1.582 176.235 174.600 0.088 0.000 1.010 58 S CA 1.254 59.507 58.200 0.088 0.000 0.972 58 S CB 0.048 63.290 63.200 0.070 0.000 0.774 58 S HN 0.553 nan 8.310 nan 0.000 0.501 59 G N 0.730 109.595 108.800 0.109 0.000 2.218 59 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 59 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 59 G C 0.007 174.954 174.900 0.079 0.000 0.994 59 G CA 0.037 45.180 45.100 0.071 0.000 0.637 59 G HN 0.759 nan 8.290 nan 0.000 0.505 60 K N 0.896 121.385 120.400 0.148 0.000 2.382 60 K HA 0.496 4.817 4.320 0.000 0.000 0.275 60 K C -0.177 176.454 176.600 0.052 0.000 1.009 60 K CA -0.016 56.370 56.287 0.165 0.000 0.970 60 K CB 0.701 33.407 32.500 0.342 0.000 0.934 60 K HN 0.099 nan 8.250 nan 0.000 0.479 61 V N 4.387 124.300 119.914 -0.002 0.000 2.656 61 V HA 0.318 4.438 4.120 0.000 0.000 0.307 61 V C -0.720 175.336 176.094 -0.064 0.000 1.051 61 V CA -1.109 61.137 62.300 -0.089 0.000 0.893 61 V CB 1.874 33.662 31.823 -0.059 0.000 0.999 61 V HN 0.841 nan 8.190 nan 0.000 0.426 62 N N 1.776 120.402 118.700 -0.123 0.000 2.314 62 N HA 0.616 5.357 4.740 0.000 0.000 0.304 62 N C -1.226 174.244 175.510 -0.067 0.000 1.073 62 N CA -0.264 52.750 53.050 -0.061 0.000 0.822 62 N CB 2.113 40.579 38.487 -0.035 0.000 1.280 62 N HN 0.770 nan 8.380 nan 0.000 0.489 63 C N 1.603 120.883 119.300 -0.034 0.000 2.481 63 C HA 0.728 5.188 4.460 0.000 0.000 0.324 63 C C -0.029 174.951 174.990 -0.016 0.000 1.170 63 C CA -0.274 58.726 59.018 -0.030 0.000 1.361 63 C CB -0.054 27.671 27.740 -0.025 0.000 1.977 63 C HN 0.862 nan 8.230 nan 0.000 0.459 64 T N 1.670 116.214 114.554 -0.016 0.000 2.942 64 T HA 0.785 5.135 4.350 0.000 0.000 0.289 64 T C 0.902 175.598 174.700 -0.006 0.000 1.044 64 T CA 0.389 62.485 62.100 -0.006 0.000 1.023 64 T CB 1.517 70.383 68.868 -0.003 0.000 1.123 64 T HN 2.298 nan 8.240 nan 0.000 0.512 65 G N 0.236 109.036 108.800 -0.000 0.000 2.232 65 G HA2 0.049 4.010 3.960 0.000 0.000 0.226 65 G HA3 0.049 4.010 3.960 0.000 0.000 0.226 65 G C 0.413 175.314 174.900 0.000 0.000 0.996 65 G CA -0.049 45.051 45.100 0.000 0.000 0.626 65 G HN 1.529 nan 8.290 nan 0.000 0.509 66 A N 0.441 123.260 122.820 -0.001 0.000 2.425 66 A HA 0.645 4.965 4.320 0.000 0.000 0.249 66 A C 1.256 178.841 177.584 0.003 0.000 1.084 66 A CA 1.053 53.090 52.037 -0.000 0.000 0.781 66 A CB 0.327 19.326 19.000 -0.002 0.000 1.019 66 A HN 0.362 nan 8.150 nan 0.000 0.490 67 K N 0.437 120.839 120.400 0.003 0.000 2.296 67 K HA 0.007 4.327 4.320 0.000 0.000 0.200 67 K C 0.403 177.006 176.600 0.005 0.000 1.048 67 K CA 1.294 57.584 56.287 0.005 0.000 0.966 67 K CB -0.080 32.422 32.500 0.004 0.000 0.754 67 K HN 0.859 nan 8.250 nan 0.000 0.466 68 S N -1.292 114.410 115.700 0.004 0.000 2.588 68 S HA 0.232 4.702 4.470 0.000 0.000 0.269 68 S C 0.258 174.859 174.600 0.002 0.000 1.157 68 S CA -1.063 57.139 58.200 0.004 0.000 0.824 68 S CB 2.082 65.284 63.200 0.003 0.000 1.126 68 S HN 0.032 nan 8.310 nan 0.000 0.464 69 K N 0.540 120.942 120.400 0.003 0.000 2.113 69 K HA -0.175 4.145 4.320 0.000 0.000 0.208 69 K C 1.332 177.932 176.600 0.001 0.000 1.047 69 K CA 2.220 58.508 56.287 0.002 0.000 0.928 69 K CB -0.304 32.197 32.500 0.002 0.000 0.716 69 K HN 0.681 nan 8.250 nan 0.000 0.446 70 E N 0.441 120.642 120.200 0.001 0.000 2.107 70 E HA -0.152 4.198 4.350 0.000 0.000 0.191 70 E C 1.782 178.381 176.600 -0.001 0.000 0.982 70 E CA 1.123 57.523 56.400 0.000 0.000 0.809 70 E CB 0.030 29.730 29.700 0.001 0.000 0.756 70 E HN 0.389 nan 8.360 nan 0.000 0.459 71 E N 0.273 120.472 120.200 -0.001 0.000 2.077 71 E HA -0.194 4.157 4.350 0.000 0.000 0.193 71 E C 1.988 178.586 176.600 -0.003 0.000 0.989 71 E CA 0.980 57.379 56.400 -0.002 0.000 0.800 71 E CB -0.086 29.613 29.700 -0.001 0.000 0.746 71 E HN 0.263 nan 8.360 nan 0.000 0.452 72 A N 1.031 123.849 122.820 -0.003 0.000 1.883 72 A HA -0.271 4.050 4.320 0.000 0.000 0.217 72 A C 2.012 179.593 177.584 -0.006 0.000 1.186 72 A CA 1.831 53.865 52.037 -0.005 0.000 0.624 72 A CB -0.638 18.359 19.000 -0.004 0.000 0.822 72 A HN 0.366 nan 8.150 nan 0.000 0.444 73 E N -0.584 119.614 120.200 -0.004 0.000 2.085 73 E HA -0.187 4.164 4.350 0.000 0.000 0.194 73 E C 1.870 178.467 176.600 -0.005 0.000 0.994 73 E CA 1.227 57.625 56.400 -0.004 0.000 0.801 73 E CB -0.131 29.568 29.700 -0.002 0.000 0.743 73 E HN 0.534 nan 8.360 nan 0.000 0.453 74 I N 0.697 121.265 120.570 -0.004 0.000 2.179 74 I HA -0.258 3.912 4.170 0.000 0.000 0.242 74 I C 2.439 178.552 176.117 -0.007 0.000 1.088 74 I CA 1.403 62.700 61.300 -0.005 0.000 1.357 74 I CB -1.276 36.721 38.000 -0.004 0.000 1.051 74 I HN 0.153 nan 8.210 nan 0.000 0.409 75 A N 0.729 123.544 122.820 -0.008 0.000 1.898 75 A HA -0.148 4.172 4.320 0.000 0.000 0.216 75 A C 2.341 179.917 177.584 -0.013 0.000 1.181 75 A CA 1.234 53.265 52.037 -0.011 0.000 0.620 75 A CB -0.648 18.345 19.000 -0.012 0.000 0.819 75 A HN 0.370 nan 8.150 nan 0.000 0.442 76 I N -0.581 119.981 120.570 -0.013 0.000 2.202 76 I HA -0.245 3.925 4.170 0.000 0.000 0.242 76 I C 2.478 178.589 176.117 -0.011 0.000 1.091 76 I CA 1.398 62.690 61.300 -0.014 0.000 1.368 76 I CB -0.256 37.737 38.000 -0.013 0.000 1.058 76 I HN 0.256 nan 8.210 nan 0.000 0.410 77 K N 0.885 121.280 120.400 -0.008 0.000 2.097 77 K HA -0.188 4.132 4.320 0.000 0.000 0.206 77 K C 2.114 178.710 176.600 -0.007 0.000 1.049 77 K CA 1.344 57.628 56.287 -0.006 0.000 0.933 77 K CB -0.079 32.419 32.500 -0.005 0.000 0.717 77 K HN 0.322 nan 8.250 nan 0.000 0.442 78 K N 0.578 120.974 120.400 -0.007 0.000 2.097 78 K HA -0.123 4.198 4.320 0.000 0.000 0.205 78 K C 2.206 178.801 176.600 -0.009 0.000 1.050 78 K CA 1.310 57.593 56.287 -0.007 0.000 0.938 78 K CB -0.201 32.295 32.500 -0.007 0.000 0.718 78 K HN 0.210 nan 8.250 nan 0.000 0.442 79 I N -1.194 119.369 120.570 -0.011 0.000 2.617 79 I HA -0.099 4.072 4.170 0.000 0.000 0.256 79 I C 1.803 177.913 176.117 -0.012 0.000 1.167 79 I CA 1.127 62.419 61.300 -0.013 0.000 1.469 79 I CB -0.140 37.849 38.000 -0.019 0.000 1.098 79 I HN -0.022 nan 8.210 nan 0.000 0.436 80 I N 1.178 121.742 120.570 -0.010 0.000 2.163 80 I HA -0.276 3.894 4.170 0.000 0.000 0.243 80 I C 2.607 178.721 176.117 -0.006 0.000 1.085 80 I CA 1.750 63.045 61.300 -0.007 0.000 1.347 80 I CB -0.431 37.566 38.000 -0.006 0.000 1.044 80 I HN 0.279 nan 8.210 nan 0.000 0.408 81 K N 0.753 121.150 120.400 -0.005 0.000 2.280 81 K HA -0.182 4.138 4.320 0.000 0.000 0.202 81 K C 1.843 178.440 176.600 -0.004 0.000 1.047 81 K CA 1.255 57.539 56.287 -0.004 0.000 0.942 81 K CB 0.117 32.614 32.500 -0.004 0.000 0.739 81 K HN 0.385 nan 8.250 nan 0.000 0.457 82 E N 0.005 120.202 120.200 -0.006 0.000 2.051 82 E HA -0.134 4.216 4.350 0.000 0.000 0.189 82 E C 1.841 178.438 176.600 -0.005 0.000 0.979 82 E CA 0.575 56.971 56.400 -0.005 0.000 0.803 82 E CB 0.052 29.748 29.700 -0.007 0.000 0.761 82 E HN 0.094 nan 8.360 nan 0.000 0.451 83 L N 1.842 123.062 121.223 -0.006 0.000 2.042 83 L HA -0.207 4.133 4.340 0.000 0.000 0.210 83 L C 2.319 179.187 176.870 -0.003 0.000 1.076 83 L CA 1.696 56.533 54.840 -0.005 0.000 0.749 83 L CB -0.673 41.382 42.059 -0.006 0.000 0.893 83 L HN 0.034 nan 8.230 nan 0.000 0.432 84 K N -0.314 120.085 120.400 -0.002 0.000 2.032 84 K HA -0.220 4.100 4.320 0.000 0.000 0.209 84 K C 1.531 178.130 176.600 -0.001 0.000 1.048 84 K CA 1.960 58.247 56.287 -0.001 0.000 0.927 84 K CB -0.064 32.435 32.500 -0.001 0.000 0.712 84 K HN 0.302 nan 8.250 nan 0.000 0.441 85 D N 0.069 120.468 120.400 -0.002 0.000 2.224 85 D HA -0.076 4.564 4.640 0.000 0.000 0.205 85 D C 1.445 177.744 176.300 -0.001 0.000 0.965 85 D CA 1.060 55.059 54.000 -0.001 0.000 0.852 85 D CB -0.054 40.745 40.800 -0.002 0.000 0.947 85 D HN 0.354 nan 8.370 nan 0.000 0.494 86 A N -0.253 122.566 122.820 -0.001 0.000 2.238 86 A HA 0.432 4.752 4.320 0.000 0.000 0.208 86 A C 1.786 179.370 177.584 -0.000 0.000 1.177 86 A CA 1.026 53.063 52.037 -0.001 0.000 0.804 86 A CB -0.224 18.775 19.000 -0.002 0.000 0.823 86 A HN 0.260 nan 8.150 nan 0.000 0.482 87 G N -1.100 107.700 108.800 0.000 0.000 2.179 87 G HA2 -0.179 3.781 3.960 0.000 0.000 0.220 87 G HA3 -0.179 3.781 3.960 0.000 0.000 0.220 87 G C 0.103 175.003 174.900 0.001 0.000 0.990 87 G CA 0.005 45.105 45.100 0.001 0.000 0.646 87 G HN 0.424 nan 8.290 nan 0.000 0.517 88 I N 1.363 121.933 120.570 0.001 0.000 2.474 88 I HA 0.249 4.419 4.170 0.000 0.000 0.287 88 I C 0.304 176.423 176.117 0.002 0.000 1.048 88 I CA -0.346 60.955 61.300 0.002 0.000 1.383 88 I CB 0.950 38.951 38.000 0.002 0.000 1.412 88 I HN 0.084 nan 8.210 nan 0.000 0.531 89 D N 6.382 126.784 120.400 0.004 0.000 2.344 89 D HA 0.323 4.963 4.640 0.000 0.000 0.253 89 D C -0.562 175.740 176.300 0.004 0.000 1.255 89 D CA -0.085 53.917 54.000 0.004 0.000 0.894 89 D CB 0.601 41.404 40.800 0.005 0.000 1.067 89 D HN 0.301 nan 8.370 nan 0.000 0.492 90 V N 1.320 121.236 119.914 0.003 0.000 2.960 90 V HA 0.583 4.703 4.120 0.000 0.000 0.315 90 V C 0.125 176.221 176.094 0.003 0.000 1.087 90 V CA -1.138 61.164 62.300 0.003 0.000 0.982 90 V CB 1.678 33.502 31.823 0.001 0.000 1.039 90 V HN 0.305 nan 8.190 nan 0.000 0.437 91 I N 1.894 122.466 120.570 0.003 0.000 2.371 91 I HA 0.339 4.509 4.170 0.000 0.000 0.290 91 I C 1.223 177.342 176.117 0.002 0.000 1.028 91 I CA 0.139 61.441 61.300 0.003 0.000 1.345 91 I CB 1.223 39.226 38.000 0.005 0.000 1.407 91 I HN 0.826 nan 8.210 nan 0.000 0.501 92 E N 4.067 124.267 120.200 0.001 0.000 2.033 92 E HA -0.083 4.268 4.350 0.000 0.000 0.189 92 E C 0.328 176.928 176.600 0.000 0.000 0.979 92 E CA 0.766 57.166 56.400 0.000 0.000 0.802 92 E CB 0.127 29.827 29.700 0.000 0.000 0.763 92 E HN 0.656 nan 8.360 nan 0.000 0.449 93 N N 1.683 120.384 118.700 0.001 0.000 3.044 93 N HA 0.204 4.945 4.740 0.000 0.000 0.254 93 N C -2.859 172.652 175.510 0.002 0.000 1.253 93 N CA -1.325 51.725 53.050 0.001 0.000 0.944 93 N CB 0.741 39.229 38.487 0.001 0.000 1.217 93 N HN -0.137 nan 8.380 nan 0.000 0.498 94 P HA 0.185 nan 4.420 nan 0.000 0.278 94 P C -0.184 177.118 177.300 0.004 0.000 1.238 94 P CA -0.337 62.765 63.100 0.003 0.000 0.794 94 P CB 1.192 32.894 31.700 0.003 0.000 0.955 95 E N 2.175 122.378 120.200 0.005 0.000 2.328 95 E HA 0.107 4.457 4.350 0.000 0.000 0.265 95 E C -0.158 176.446 176.600 0.006 0.000 1.057 95 E CA -0.267 56.136 56.400 0.005 0.000 0.916 95 E CB 0.012 29.715 29.700 0.006 0.000 0.993 95 E HN 0.411 nan 8.360 nan 0.000 0.446 96 I N 1.758 122.331 120.570 0.004 0.000 2.392 96 I HA 0.471 4.641 4.170 0.000 0.000 0.295 96 I C -0.618 175.502 176.117 0.005 0.000 0.985 96 I CA -0.724 60.579 61.300 0.004 0.000 1.221 96 I CB 1.384 39.385 38.000 0.002 0.000 1.366 96 I HN 0.224 nan 8.210 nan 0.000 0.467 97 K N 6.900 127.304 120.400 0.007 0.000 2.345 97 K HA 0.561 4.881 4.320 0.000 0.000 0.255 97 K C -1.045 175.559 176.600 0.008 0.000 0.934 97 K CA -0.700 55.592 56.287 0.008 0.000 0.801 97 K CB 1.668 34.174 32.500 0.010 0.000 1.137 97 K HN 0.760 nan 8.250 nan 0.000 0.424 98 I N 4.897 125.471 120.570 0.006 0.000 2.533 98 I HA -0.033 4.137 4.170 0.000 0.000 0.284 98 I C 1.011 177.132 176.117 0.008 0.000 1.109 98 I CA -0.027 61.277 61.300 0.006 0.000 1.412 98 I CB 1.212 39.215 38.000 0.005 0.000 1.396 98 I HN 0.663 nan 8.210 nan 0.000 0.543 99 Q N 3.872 123.678 119.800 0.010 0.000 2.392 99 Q HA 0.194 4.534 4.340 0.000 0.000 0.219 99 Q C -0.038 175.968 176.000 0.009 0.000 0.895 99 Q CA 0.411 56.221 55.803 0.011 0.000 0.929 99 Q CB 0.472 29.220 28.738 0.017 0.000 1.077 99 Q HN 0.731 nan 8.270 nan 0.000 0.532 100 N N -0.884 117.821 118.700 0.009 0.000 3.127 100 N HA 0.433 5.173 4.740 0.000 0.000 0.239 100 N C -1.767 173.748 175.510 0.009 0.000 1.407 100 N CA -0.218 52.837 53.050 0.008 0.000 0.891 100 N CB 1.240 39.733 38.487 0.010 0.000 1.447 100 N HN -0.149 nan 8.380 nan 0.000 0.507 101 M N 0.569 120.175 119.600 0.011 0.000 2.569 101 M HA 0.497 4.978 4.480 0.000 0.000 0.279 101 M C -1.338 174.974 176.300 0.020 0.000 1.253 101 M CA -0.989 54.320 55.300 0.014 0.000 0.867 101 M CB 2.424 35.031 32.600 0.013 0.000 1.727 101 M HN 0.134 nan 8.290 nan 0.000 0.467 102 V N 1.475 121.404 119.914 0.025 0.000 2.417 102 V HA 0.846 4.967 4.120 0.000 0.000 0.291 102 V C -0.503 175.611 176.094 0.035 0.000 1.024 102 V CA -0.542 61.779 62.300 0.036 0.000 0.861 102 V CB 1.417 33.266 31.823 0.044 0.000 0.985 102 V HN 0.907 nan 8.190 nan 0.000 0.436 103 A N 3.735 126.578 122.820 0.039 0.000 2.355 103 A HA 0.950 5.270 4.320 0.000 0.000 0.324 103 A C 0.015 177.630 177.584 0.052 0.000 1.117 103 A CA -0.454 51.606 52.037 0.038 0.000 0.785 103 A CB 1.686 20.703 19.000 0.029 0.000 1.254 103 A HN 0.884 nan 8.150 nan 0.000 0.453 104 T N -1.189 113.395 114.554 0.049 0.000 2.887 104 T HA 0.884 5.234 4.350 0.000 0.000 0.288 104 T C -0.324 174.407 174.700 0.051 0.000 1.021 104 T CA -0.041 62.096 62.100 0.062 0.000 1.000 104 T CB 1.741 70.644 68.868 0.057 0.000 1.034 104 T HN 2.044 nan 8.240 nan 0.000 0.467 105 A N 1.153 124.010 122.820 0.061 0.000 2.583 105 A HA 0.781 5.101 4.320 0.000 0.000 0.289 105 A C -1.739 175.877 177.584 0.054 0.000 1.151 105 A CA -0.786 51.280 52.037 0.048 0.000 0.695 105 A CB 1.777 20.803 19.000 0.044 0.000 1.290 105 A HN 0.834 nan 8.150 nan 0.000 0.419 106 D N 0.447 120.872 120.400 0.041 0.000 2.492 106 D HA 0.453 5.093 4.640 0.000 0.000 0.248 106 D C 0.833 177.153 176.300 0.033 0.000 1.101 106 D CA -0.393 53.631 54.000 0.040 0.000 0.840 106 D CB 1.591 42.409 40.800 0.030 0.000 1.209 106 D HN 0.394 nan 8.370 nan 0.000 0.524 107 L N 2.819 124.062 121.223 0.034 0.000 2.127 107 L HA -0.045 4.295 4.340 0.000 0.000 0.211 107 L C 1.866 178.745 176.870 0.016 0.000 1.089 107 L CA 1.427 56.281 54.840 0.023 0.000 0.757 107 L CB -0.270 41.799 42.059 0.017 0.000 0.899 107 L HN 0.799 nan 8.230 nan 0.000 0.434 108 G N 0.368 109.178 108.800 0.016 0.000 2.176 108 G HA2 -0.263 3.697 3.960 0.000 0.000 0.232 108 G HA3 -0.263 3.697 3.960 0.000 0.000 0.232 108 G C 0.165 175.069 174.900 0.007 0.000 0.986 108 G CA 0.179 45.286 45.100 0.011 0.000 0.643 108 G HN 0.442 nan 8.290 nan 0.000 0.522 109 I N -3.212 117.361 120.570 0.006 0.000 2.769 109 I HA 0.772 4.942 4.170 0.000 0.000 0.298 109 I C -0.477 175.641 176.117 0.001 0.000 1.128 109 I CA -1.429 59.871 61.300 0.001 0.000 1.031 109 I CB 1.794 39.791 38.000 -0.005 0.000 1.235 109 I HN -0.043 nan 8.210 nan 0.000 0.423 110 E N 5.635 125.835 120.200 -0.001 0.000 2.129 110 E HA 0.309 4.659 4.350 0.000 0.000 0.283 110 E C -2.281 174.309 176.600 -0.018 0.000 1.080 110 E CA -1.605 54.793 56.400 -0.003 0.000 0.867 110 E CB 0.573 30.274 29.700 0.001 0.000 1.056 110 E HN 0.467 nan 8.360 nan 0.000 0.404 111 P HA 0.076 nan 4.420 nan 0.000 0.279 111 P C -0.830 176.424 177.300 -0.076 0.000 1.252 111 P CA -0.543 62.522 63.100 -0.059 0.000 0.811 111 P CB 0.758 32.411 31.700 -0.079 0.000 1.035 112 N N 0.975 119.624 118.700 -0.084 0.000 2.469 112 N HA 0.152 4.892 4.740 0.000 0.000 0.239 112 N C 1.201 176.614 175.510 -0.161 0.000 1.053 112 N CA -0.370 52.626 53.050 -0.091 0.000 0.937 112 N CB -0.095 38.357 38.487 -0.057 0.000 1.163 112 N HN 0.282 nan 8.380 nan 0.000 0.509 113 L N 2.050 123.115 121.223 -0.263 0.000 2.141 113 L HA -0.103 4.237 4.340 0.000 0.000 0.209 113 L C 1.366 177.969 176.870 -0.445 0.000 1.094 113 L CA 0.754 55.273 54.840 -0.535 0.000 0.763 113 L CB -0.216 41.222 42.059 -1.036 0.000 0.908 113 L HN 0.633 nan 8.230 nan 0.000 0.437 114 D N 0.291 120.593 120.400 -0.164 0.000 2.117 114 D HA -0.175 4.465 4.640 0.000 0.000 0.197 114 D C 1.640 177.930 176.300 -0.017 0.000 0.987 114 D CA 1.284 55.308 54.000 0.040 0.000 0.829 114 D CB -0.070 40.795 40.800 0.109 0.000 0.961 114 D HN 0.307 nan 8.370 nan 0.000 0.460 115 D N 0.774 121.143 120.400 -0.052 0.000 2.092 115 D HA -0.105 4.535 4.640 0.000 0.000 0.193 115 D C 2.327 178.580 176.300 -0.079 0.000 0.994 115 D CA 0.497 54.465 54.000 -0.053 0.000 0.828 115 D CB -0.379 40.389 40.800 -0.054 0.000 0.963 115 D HN 0.273 nan 8.370 nan 0.000 0.450 116 I N 1.078 121.572 120.570 -0.126 0.000 2.163 116 I HA -0.274 3.896 4.170 0.000 0.000 0.243 116 I C 2.447 178.480 176.117 -0.140 0.000 1.085 116 I CA 1.207 62.410 61.300 -0.161 0.000 1.347 116 I CB -0.299 37.568 38.000 -0.223 0.000 1.044 116 I HN -0.070 nan 8.210 nan 0.000 0.408 117 A N 0.438 123.194 122.820 -0.106 0.000 1.972 117 A HA -0.187 4.133 4.320 0.000 0.000 0.219 117 A C 2.236 179.813 177.584 -0.011 0.000 1.169 117 A CA 1.519 53.538 52.037 -0.031 0.000 0.635 117 A CB -0.596 18.451 19.000 0.078 0.000 0.810 117 A HN 0.414 nan 8.150 nan 0.000 0.446 118 L N -1.368 119.846 121.223 -0.014 0.000 2.162 118 L HA 0.148 4.489 4.340 0.000 0.000 0.205 118 L C 2.182 179.037 176.870 -0.024 0.000 1.086 118 L CA 1.710 56.545 54.840 -0.008 0.000 0.778 118 L CB -0.273 41.786 42.059 -0.001 0.000 0.928 118 L HN 0.386 nan 8.230 nan 0.000 0.446 119 M N -1.612 117.961 119.600 -0.045 0.000 2.465 119 M HA 0.187 4.667 4.480 0.000 0.000 0.249 119 M C -0.274 175.988 176.300 -0.062 0.000 1.130 119 M CA 0.020 55.292 55.300 -0.047 0.000 1.067 119 M CB 0.791 33.362 32.600 -0.049 0.000 1.394 119 M HN -0.131 nan 8.290 nan 0.000 0.483 120 V N 1.147 121.005 119.914 -0.094 0.000 2.448 120 V HA 0.249 4.369 4.120 0.000 0.000 0.295 120 V C -0.208 175.839 176.094 -0.079 0.000 1.025 120 V CA -1.013 61.212 62.300 -0.125 0.000 0.859 120 V CB 1.683 33.336 31.823 -0.283 0.000 0.988 120 V HN 0.182 nan 8.190 nan 0.000 0.431 121 E N 2.486 122.679 120.200 -0.012 0.000 2.373 121 E HA 0.476 4.826 4.350 0.000 0.000 0.263 121 E C 1.107 177.777 176.600 0.118 0.000 1.073 121 E CA 0.462 56.887 56.400 0.040 0.000 0.894 121 E CB 0.880 30.606 29.700 0.044 0.000 1.008 121 E HN 1.088 nan 8.360 nan 0.000 0.420 122 G N 1.894 110.762 108.800 0.114 0.000 2.160 122 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 122 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 122 G C 0.196 175.240 174.900 0.241 0.000 1.008 122 G CA 0.617 45.819 45.100 0.169 0.000 0.724 122 G HN 0.610 nan 8.290 nan 0.000 0.514 123 T N -2.910 111.719 114.554 0.124 0.000 2.912 123 T HA 0.800 5.151 4.350 0.000 0.000 0.288 123 T C -0.752 173.993 174.700 0.076 0.000 1.030 123 T CA -0.826 61.325 62.100 0.086 0.000 1.020 123 T CB 3.291 72.115 68.868 -0.073 0.000 1.056 123 T HN 0.107 nan 8.240 nan 0.000 0.480 124 E N 0.518 120.776 120.200 0.097 0.000 2.367 124 E HA 0.518 4.868 4.350 0.000 0.000 0.273 124 E C -2.030 174.697 176.600 0.211 0.000 0.903 124 E CA -0.644 55.827 56.400 0.118 0.000 0.764 124 E CB 2.801 32.553 29.700 0.086 0.000 1.252 124 E HN 0.754 nan 8.360 nan 0.000 0.446 125 Y N 1.103 121.422 120.300 0.032 0.000 2.442 125 Y HA 0.337 4.887 4.550 0.000 0.000 0.330 125 Y C -1.356 174.571 175.900 0.044 0.000 1.100 125 Y CA -0.681 57.443 58.100 0.039 0.000 1.034 125 Y CB 1.417 39.882 38.460 0.008 0.000 1.285 125 Y HN 0.369 nan 8.280 nan 0.000 0.440 126 E N 7.681 127.711 120.200 -0.282 0.000 2.829 126 E HA 0.215 4.565 4.350 0.000 0.000 0.350 126 E C -2.514 173.913 176.600 -0.288 0.000 1.119 126 E CA -1.440 54.786 56.400 -0.290 0.000 0.764 126 E CB 1.620 31.276 29.700 -0.075 0.000 1.576 126 E HN 0.432 nan 8.360 nan 0.000 0.379 127 P HA -0.119 nan 4.420 nan 0.000 0.219 127 P C 0.959 178.193 177.300 -0.110 0.000 1.146 127 P CA 1.036 63.978 63.100 -0.264 0.000 0.808 127 P CB 0.496 32.039 31.700 -0.262 0.000 0.779 128 E N -0.863 119.275 120.200 -0.102 0.000 2.347 128 E HA -0.137 4.213 4.350 0.000 0.000 0.196 128 E C 1.745 178.344 176.600 -0.002 0.000 1.008 128 E CA 0.675 57.049 56.400 -0.044 0.000 0.852 128 E CB -0.005 29.669 29.700 -0.043 0.000 0.783 128 E HN 0.379 nan 8.360 nan 0.000 0.505 129 Q N -1.077 118.734 119.800 0.020 0.000 2.390 129 Q HA 0.139 4.479 4.340 0.000 0.000 0.216 129 Q C 0.269 176.384 176.000 0.191 0.000 0.916 129 Q CA 0.373 56.224 55.803 0.080 0.000 0.911 129 Q CB 0.652 29.431 28.738 0.068 0.000 1.035 129 Q HN 0.112 nan 8.270 nan 0.000 0.541 130 F N 1.996 121.953 119.950 0.012 0.000 2.641 130 F HA 0.509 5.036 4.527 0.000 0.000 0.308 130 F C -2.905 172.951 175.800 0.092 0.000 1.105 130 F CA -2.430 55.604 58.000 0.057 0.000 0.964 130 F CB 2.037 41.073 39.000 0.060 0.000 1.294 130 F HN -0.222 nan 8.300 nan 0.000 0.442 131 P HA 0.573 nan 4.420 nan 0.000 0.282 131 P C -0.340 176.584 177.300 -0.627 0.000 1.249 131 P CA 0.261 63.097 63.100 -0.439 0.000 0.806 131 P CB 1.490 33.041 31.700 -0.248 0.000 0.984 132 G N 0.759 109.508 108.800 -0.086 0.000 2.690 132 G HA2 -0.096 3.865 3.960 0.000 0.000 0.686 132 G HA3 -0.096 3.865 3.960 0.000 0.000 0.686 132 G C -1.576 173.373 174.900 0.081 0.000 1.277 132 G CA -0.566 44.404 45.100 -0.215 0.000 0.799 132 G HN 0.744 nan 8.290 nan 0.000 0.613 133 L N 0.582 121.751 121.223 -0.091 0.000 2.309 133 L HA 0.785 5.125 4.340 0.000 0.000 0.282 133 L C 0.290 177.184 176.870 0.040 0.000 1.036 133 L CA -1.071 53.777 54.840 0.013 0.000 0.806 133 L CB 1.637 43.569 42.059 -0.212 0.000 1.220 133 L HN 0.631 nan 8.230 nan 0.000 0.429 134 V N 4.951 124.937 119.914 0.120 0.000 2.394 134 V HA 0.294 4.414 4.120 0.000 0.000 0.282 134 V C -0.978 175.207 176.094 0.152 0.000 1.031 134 V CA -0.466 61.892 62.300 0.098 0.000 0.881 134 V CB 1.046 32.902 31.823 0.054 0.000 0.982 134 V HN 0.585 nan 8.190 nan 0.000 0.451 135 Y N 5.475 125.759 120.300 -0.028 0.000 2.326 135 Y HA 0.555 5.105 4.550 0.000 0.000 0.329 135 Y C -0.100 175.788 175.900 -0.021 0.000 0.973 135 Y CA -1.615 56.470 58.100 -0.025 0.000 1.162 135 Y CB 1.344 39.784 38.460 -0.034 0.000 1.147 135 Y HN 0.676 nan 8.280 nan 0.000 0.456 136 R N 6.555 127.012 120.500 -0.072 0.000 2.254 136 R HA 0.609 4.949 4.340 0.000 0.000 0.318 136 R C -1.485 174.554 176.300 -0.435 0.000 1.031 136 R CA -0.326 55.653 56.100 -0.202 0.000 0.905 136 R CB 0.541 30.801 30.300 -0.067 0.000 1.050 136 R HN 0.794 nan 8.270 nan 0.000 0.456 137 L N 3.559 124.545 121.223 -0.395 0.000 2.331 137 L HA 0.302 4.643 4.340 0.000 0.000 0.275 137 L C 0.174 176.942 176.870 -0.170 0.000 1.022 137 L CA -0.752 53.884 54.840 -0.340 0.000 0.812 137 L CB 1.999 43.863 42.059 -0.326 0.000 1.257 137 L HN 0.726 nan 8.230 nan 0.000 0.435 138 D N -0.136 120.192 120.400 -0.120 0.000 2.301 138 D HA 0.024 4.665 4.640 0.000 0.000 0.206 138 D C -0.175 176.091 176.300 -0.057 0.000 0.979 138 D CA 0.959 54.916 54.000 -0.071 0.000 0.874 138 D CB 0.507 41.279 40.800 -0.047 0.000 0.968 138 D HN 0.356 nan 8.370 nan 0.000 0.510 139 D N 0.392 120.757 120.400 -0.059 0.000 2.375 139 D HA 0.173 4.813 4.640 0.000 0.000 0.241 139 D C -2.694 173.579 176.300 -0.044 0.000 1.361 139 D CA -1.681 52.294 54.000 -0.042 0.000 0.995 139 D CB 1.998 42.781 40.800 -0.028 0.000 1.312 139 D HN -0.169 nan 8.370 nan 0.000 0.576 140 P HA 0.151 nan 4.420 nan 0.000 0.272 140 P C -0.338 176.928 177.300 -0.057 0.000 1.223 140 P CA -0.504 62.572 63.100 -0.040 0.000 0.784 140 P CB 0.879 32.560 31.700 -0.032 0.000 0.923 141 K N 2.204 122.575 120.400 -0.047 0.000 2.220 141 K HA 0.292 4.612 4.320 0.000 0.000 0.283 141 K C -0.211 176.356 176.600 -0.056 0.000 1.098 141 K CA -0.366 55.888 56.287 -0.055 0.000 0.928 141 K CB -0.481 31.996 32.500 -0.039 0.000 1.214 141 K HN 0.367 nan 8.250 nan 0.000 0.442 142 V N 0.449 120.316 119.914 -0.079 0.000 3.141 142 V HA 0.627 4.747 4.120 0.000 0.000 0.312 142 V C -0.858 175.182 176.094 -0.091 0.000 1.157 142 V CA -1.029 61.228 62.300 -0.071 0.000 1.041 142 V CB 2.050 33.836 31.823 -0.063 0.000 1.071 142 V HN 0.169 nan 8.190 nan 0.000 0.441 143 V N 1.808 121.685 119.914 -0.061 0.000 2.448 143 V HA 0.639 4.759 4.120 0.000 0.000 0.295 143 V C -0.308 175.769 176.094 -0.028 0.000 1.025 143 V CA -0.436 61.831 62.300 -0.054 0.000 0.859 143 V CB 1.571 33.371 31.823 -0.038 0.000 0.988 143 V HN 0.797 nan 8.190 nan 0.000 0.431 144 V N 6.228 126.131 119.914 -0.018 0.000 2.459 144 V HA 0.527 4.647 4.120 0.000 0.000 0.295 144 V C -0.309 175.808 176.094 0.038 0.000 1.029 144 V CA -0.603 61.713 62.300 0.027 0.000 0.874 144 V CB 1.822 33.682 31.823 0.062 0.000 0.985 144 V HN 0.651 nan 8.190 nan 0.000 0.438 145 L N 5.792 127.022 121.223 0.011 0.000 2.287 145 L HA 0.627 4.967 4.340 0.000 0.000 0.287 145 L C -0.644 176.052 176.870 -0.290 0.000 1.022 145 L CA -0.318 54.446 54.840 -0.127 0.000 0.814 145 L CB 1.433 43.457 42.059 -0.058 0.000 1.217 145 L HN 0.462 nan 8.230 nan 0.000 0.420 146 I N 2.906 123.251 120.570 -0.375 0.000 2.362 146 I HA 0.399 4.569 4.170 0.000 0.000 0.289 146 I C -0.615 175.209 176.117 -0.489 0.000 0.994 146 I CA -0.317 60.800 61.300 -0.304 0.000 1.158 146 I CB 1.282 39.193 38.000 -0.149 0.000 1.315 146 I HN 0.333 nan 8.210 nan 0.000 0.451 147 F N 2.334 122.280 119.950 -0.006 0.000 2.440 147 F HA 0.424 4.951 4.527 0.000 0.000 0.328 147 F C 1.627 177.400 175.800 -0.046 0.000 1.070 147 F CA -0.470 57.512 58.000 -0.031 0.000 1.011 147 F CB 1.221 40.206 39.000 -0.025 0.000 1.226 147 F HN 0.525 nan 8.300 nan 0.000 0.491 148 G N -0.149 108.735 108.800 0.141 0.000 2.462 148 G HA2 -0.257 3.704 3.960 0.000 0.000 0.220 148 G HA3 -0.257 3.704 3.960 0.000 0.000 0.220 148 G C 1.525 176.459 174.900 0.056 0.000 1.121 148 G CA 1.128 46.260 45.100 0.054 0.000 0.758 148 G HN 0.654 nan 8.290 nan 0.000 0.559 149 S N -0.619 115.135 115.700 0.089 0.000 2.474 149 S HA 0.293 4.763 4.470 0.000 0.000 0.235 149 S C 2.018 176.649 174.600 0.053 0.000 0.997 149 S CA 1.079 59.311 58.200 0.054 0.000 0.949 149 S CB -0.187 63.036 63.200 0.038 0.000 0.766 149 S HN 1.562 nan 8.310 nan 0.000 0.517 150 G N 1.165 110.008 108.800 0.072 0.000 2.213 150 G HA2 -0.298 3.663 3.960 0.000 0.000 0.236 150 G HA3 -0.298 3.663 3.960 0.000 0.000 0.236 150 G C 0.035 174.986 174.900 0.087 0.000 0.991 150 G CA 0.131 45.264 45.100 0.056 0.000 0.629 150 G HN 0.792 nan 8.290 nan 0.000 0.517 151 K N 0.937 121.414 120.400 0.129 0.000 2.489 151 K HA 0.430 4.750 4.320 0.000 0.000 0.278 151 K C 0.630 177.387 176.600 0.263 0.000 1.000 151 K CA 0.304 56.692 56.287 0.168 0.000 1.012 151 K CB 0.641 33.225 32.500 0.140 0.000 0.903 151 K HN 0.913 nan 8.250 nan 0.000 0.485 152 V N 1.178 121.209 119.914 0.195 0.000 2.769 152 V HA 0.682 4.802 4.120 0.000 0.000 0.312 152 V C -0.916 175.297 176.094 0.198 0.000 1.061 152 V CA -0.898 61.508 62.300 0.177 0.000 0.931 152 V CB 1.960 33.839 31.823 0.094 0.000 1.010 152 V HN 0.459 nan 8.190 nan 0.000 0.433 153 V N 5.151 125.189 119.914 0.207 0.000 2.487 153 V HA 0.557 4.678 4.120 0.000 0.000 0.298 153 V C -0.305 175.857 176.094 0.113 0.000 1.028 153 V CA -0.306 62.105 62.300 0.186 0.000 0.860 153 V CB 1.513 33.508 31.823 0.287 0.000 0.991 153 V HN 0.842 nan 8.190 nan 0.000 0.427 154 I N 4.723 125.341 120.570 0.079 0.000 2.378 154 I HA 0.632 4.803 4.170 0.000 0.000 0.291 154 I C 0.329 176.468 176.117 0.037 0.000 0.992 154 I CA -0.166 61.161 61.300 0.045 0.000 1.154 154 I CB 2.082 40.100 38.000 0.030 0.000 1.315 154 I HN 0.764 nan 8.210 nan 0.000 0.448 155 T N 0.819 115.387 114.554 0.023 0.000 2.916 155 T HA 0.707 5.057 4.350 0.000 0.000 0.292 155 T C 0.656 175.355 174.700 -0.001 0.000 1.064 155 T CA -0.089 62.022 62.100 0.017 0.000 1.011 155 T CB 1.901 70.783 68.868 0.024 0.000 1.152 155 T HN 1.026 nan 8.240 nan 0.000 0.510 156 G N 0.428 109.228 108.800 -0.001 0.000 2.157 156 G HA2 -0.183 3.777 3.960 0.000 0.000 0.248 156 G HA3 -0.183 3.777 3.960 0.000 0.000 0.248 156 G C -0.047 174.848 174.900 -0.008 0.000 0.979 156 G CA 0.099 45.194 45.100 -0.008 0.000 0.650 156 G HN 0.915 nan 8.290 nan 0.000 0.529 157 L N -0.014 121.207 121.223 -0.003 0.000 2.439 157 L HA 0.423 4.763 4.340 0.000 0.000 0.269 157 L C 1.539 178.409 176.870 -0.001 0.000 1.179 157 L CA -0.241 54.597 54.840 -0.003 0.000 0.828 157 L CB 0.701 42.761 42.059 0.002 0.000 1.106 157 L HN -0.063 nan 8.230 nan 0.000 0.467 158 K N 0.616 121.015 120.400 -0.002 0.000 2.402 158 K HA 0.206 4.526 4.320 0.000 0.000 0.203 158 K C -0.128 176.473 176.600 0.001 0.000 1.077 158 K CA 0.194 56.481 56.287 -0.000 0.000 1.051 158 K CB 0.972 33.471 32.500 -0.002 0.000 0.907 158 K HN 0.728 nan 8.250 nan 0.000 0.554 159 S N -0.956 114.744 115.700 0.001 0.000 2.565 159 S HA 0.325 4.796 4.470 0.000 0.000 0.269 159 S C 0.394 174.995 174.600 0.003 0.000 1.153 159 S CA -0.784 57.417 58.200 0.002 0.000 0.835 159 S CB 1.867 65.067 63.200 0.001 0.000 1.122 159 S HN 0.017 nan 8.310 nan 0.000 0.462 160 E N 0.495 120.698 120.200 0.004 0.000 2.106 160 E HA -0.157 4.193 4.350 0.000 0.000 0.192 160 E C 1.583 178.186 176.600 0.004 0.000 0.984 160 E CA 1.329 57.732 56.400 0.005 0.000 0.806 160 E CB -0.109 29.594 29.700 0.006 0.000 0.750 160 E HN 0.754 nan 8.360 nan 0.000 0.458 161 E N 1.672 121.874 120.200 0.003 0.000 2.070 161 E HA -0.234 4.117 4.350 0.000 0.000 0.197 161 E C 1.396 177.996 176.600 0.001 0.000 1.004 161 E CA 1.760 58.161 56.400 0.002 0.000 0.805 161 E CB -0.200 29.500 29.700 0.001 0.000 0.744 161 E HN 0.112 nan 8.360 nan 0.000 0.451 162 D N -0.244 120.156 120.400 -0.001 0.000 2.178 162 D HA -0.108 4.532 4.640 0.000 0.000 0.201 162 D C 1.740 178.037 176.300 -0.004 0.000 0.980 162 D CA 1.561 55.558 54.000 -0.005 0.000 0.842 162 D CB -0.490 40.305 40.800 -0.008 0.000 0.948 162 D HN 0.356 nan 8.370 nan 0.000 0.472 163 A N 0.589 123.409 122.820 0.001 0.000 1.902 163 A HA -0.194 4.126 4.320 0.000 0.000 0.217 163 A C 2.111 179.700 177.584 0.008 0.000 1.181 163 A CA 1.557 53.597 52.037 0.005 0.000 0.623 163 A CB -0.295 18.711 19.000 0.010 0.000 0.818 163 A HN 0.058 nan 8.150 nan 0.000 0.443 164 K N -0.184 120.221 120.400 0.007 0.000 2.026 164 K HA -0.072 4.248 4.320 0.000 0.000 0.208 164 K C 2.226 178.831 176.600 0.007 0.000 1.048 164 K CA 1.616 57.908 56.287 0.008 0.000 0.929 164 K CB -0.218 32.286 32.500 0.007 0.000 0.713 164 K HN 0.478 nan 8.250 nan 0.000 0.439 165 R N -0.150 120.351 120.500 0.003 0.000 2.073 165 R HA -0.072 4.268 4.340 0.000 0.000 0.234 165 R C 2.346 178.646 176.300 -0.000 0.000 1.134 165 R CA 1.312 57.413 56.100 0.001 0.000 0.952 165 R CB -0.517 29.780 30.300 -0.004 0.000 0.850 165 R HN 0.203 nan 8.270 nan 0.000 0.433 166 A N 1.496 124.313 122.820 -0.006 0.000 1.873 166 A HA -0.205 4.116 4.320 0.000 0.000 0.218 166 A C 2.133 179.724 177.584 0.011 0.000 1.193 166 A CA 1.433 53.463 52.037 -0.011 0.000 0.629 166 A CB -0.642 18.346 19.000 -0.018 0.000 0.826 166 A HN 0.262 nan 8.150 nan 0.000 0.447 167 L N -0.355 120.879 121.223 0.018 0.000 2.046 167 L HA -0.145 4.195 4.340 0.000 0.000 0.208 167 L C 2.280 179.169 176.870 0.032 0.000 1.077 167 L CA 2.790 57.648 54.840 0.030 0.000 0.747 167 L CB -0.577 41.498 42.059 0.027 0.000 0.896 167 L HN 0.353 nan 8.230 nan 0.000 0.432 168 K N 0.282 120.696 120.400 0.023 0.000 2.044 168 K HA -0.211 4.109 4.320 0.000 0.000 0.210 168 K C 2.050 178.669 176.600 0.031 0.000 1.049 168 K CA 1.922 58.222 56.287 0.022 0.000 0.927 168 K CB -0.249 32.260 32.500 0.016 0.000 0.713 168 K HN 0.383 nan 8.250 nan 0.000 0.443 169 K N -0.185 120.236 120.400 0.034 0.000 2.057 169 K HA -0.060 4.260 4.320 0.000 0.000 0.206 169 K C 2.231 178.888 176.600 0.094 0.000 1.050 169 K CA 1.649 57.967 56.287 0.051 0.000 0.935 169 K CB -0.250 32.270 32.500 0.035 0.000 0.715 169 K HN 0.140 nan 8.250 nan 0.000 0.439 170 I N 1.227 121.861 120.570 0.107 0.000 2.142 170 I HA -0.308 3.863 4.170 0.000 0.000 0.240 170 I C 2.275 178.438 176.117 0.077 0.000 1.078 170 I CA 1.274 62.665 61.300 0.151 0.000 1.343 170 I CB -0.271 37.815 38.000 0.143 0.000 1.046 170 I HN 0.087 nan 8.210 nan 0.000 0.405 171 L N 0.282 121.534 121.223 0.049 0.000 2.042 171 L HA -0.280 4.061 4.340 0.000 0.000 0.210 171 L C 2.171 179.052 176.870 0.019 0.000 1.076 171 L CA 1.409 56.265 54.840 0.026 0.000 0.749 171 L CB -0.653 41.419 42.059 0.022 0.000 0.893 171 L HN 0.282 nan 8.230 nan 0.000 0.432 172 D N -0.862 119.554 120.400 0.026 0.000 2.117 172 D HA -0.150 4.490 4.640 0.000 0.000 0.197 172 D C 2.182 178.491 176.300 0.015 0.000 0.987 172 D CA 1.811 55.823 54.000 0.020 0.000 0.829 172 D CB -0.277 40.538 40.800 0.025 0.000 0.961 172 D HN 0.315 nan 8.370 nan 0.000 0.460 173 T N 0.657 115.227 114.554 0.026 0.000 2.777 173 T HA -0.020 4.330 4.350 0.000 0.000 0.266 173 T C 2.236 176.912 174.700 -0.039 0.000 1.040 173 T CA 0.528 62.629 62.100 0.001 0.000 1.141 173 T CB -0.121 68.758 68.868 0.018 0.000 0.868 173 T HN 0.172 nan 8.240 nan 0.000 0.444 174 I N 0.748 121.294 120.570 -0.039 0.000 2.546 174 I HA -0.087 4.084 4.170 0.000 0.000 0.255 174 I C 2.461 178.557 176.117 -0.036 0.000 1.163 174 I CA 1.026 62.292 61.300 -0.055 0.000 1.457 174 I CB -0.287 37.682 38.000 -0.052 0.000 1.092 174 I HN 0.188 nan 8.210 nan 0.000 0.434 175 K N 1.007 121.395 120.400 -0.020 0.000 2.097 175 K HA -0.185 4.135 4.320 0.000 0.000 0.206 175 K C 1.851 178.441 176.600 -0.018 0.000 1.049 175 K CA 1.401 57.679 56.287 -0.015 0.000 0.933 175 K CB -0.113 32.383 32.500 -0.006 0.000 0.717 175 K HN 0.367 nan 8.250 nan 0.000 0.442 176 E N 0.281 120.470 120.200 -0.019 0.000 2.268 176 E HA -0.119 4.231 4.350 0.000 0.000 0.195 176 E C 1.825 178.408 176.600 -0.028 0.000 0.995 176 E CA 0.652 57.040 56.400 -0.020 0.000 0.836 176 E CB 0.172 29.861 29.700 -0.017 0.000 0.763 176 E HN 0.025 nan 8.360 nan 0.000 0.491 177 V N 0.464 120.354 119.914 -0.040 0.000 2.500 177 V HA -0.097 4.024 4.120 0.000 0.000 0.243 177 V C 0.955 177.026 176.094 -0.038 0.000 1.039 177 V CA 1.198 63.469 62.300 -0.048 0.000 1.053 177 V CB 0.171 31.950 31.823 -0.073 0.000 0.695 177 V HN 0.153 nan 8.190 nan 0.000 0.463 178 Q N 0.000 119.779 119.800 -0.035 0.000 2.315 178 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 178 Q CA 0.000 55.786 55.803 -0.027 0.000 1.022 178 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 178 Q HN 0.000 nan 8.270 nan 0.000 0.481