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 3ckf_1_A DATA FIRST_RESID 28 DATA SEQUENCE NSVSVDLPGS MKVLVSKSSN ADGKYDLIAT VDALELSGTS DKNNGSGVLE DATA SEQUENCE GVKADASKVK LTISDDLGQT TLEVFKSDGS TLVSKKVTRA DGTRLEYTGI DATA SEQUENCE KSDGSGKAKE VLKGYVLEGT LTAEKTTLVV KEGTVTLSKN ISKSGEVSVE DATA SEQUENCE LNDTDSSAAT KKTAAWNSGT STLTITVNSK KTKDLVFTSS NTITVQQYDS DATA SEQUENCE NGTSLEGSAV EITKLDEIKN ALK 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.530 175.510 0.033 0.000 1.280 28 N CA 0.000 53.062 53.050 0.021 0.000 0.885 28 N CB 0.000 38.497 38.487 0.016 0.000 1.341 29 S N -0.888 114.831 115.700 0.031 0.000 2.632 29 S HA 0.722 5.176 4.470 -0.026 0.000 0.289 29 S C -1.463 173.155 174.600 0.031 0.000 1.115 29 S CA -0.626 57.597 58.200 0.039 0.000 0.889 29 S CB 2.068 65.289 63.200 0.035 0.000 1.116 29 S HN 0.430 nan 8.310 nan 0.000 0.486 30 V N 1.808 121.741 119.914 0.032 0.000 2.495 30 V HA 0.538 4.643 4.120 -0.026 0.000 0.298 30 V C 0.076 176.177 176.094 0.012 0.000 1.031 30 V CA -0.657 61.654 62.300 0.018 0.000 0.871 30 V CB 1.740 33.572 31.823 0.013 0.000 0.988 30 V HN 0.823 nan 8.190 nan 0.000 0.432 31 S N 3.920 119.624 115.700 0.007 0.000 2.489 31 S HA 0.574 5.028 4.470 -0.026 0.000 0.277 31 S C -0.541 174.058 174.600 -0.002 0.000 1.230 31 S CA -0.371 57.831 58.200 0.004 0.000 1.053 31 S CB 0.731 63.934 63.200 0.004 0.000 0.955 31 S HN 0.506 nan 8.310 nan 0.000 0.488 32 V N 5.443 125.354 119.914 -0.004 0.000 2.417 32 V HA 0.354 4.459 4.120 -0.026 0.000 0.291 32 V C -0.409 175.681 176.094 -0.007 0.000 1.024 32 V CA -1.009 61.285 62.300 -0.010 0.000 0.861 32 V CB 1.870 33.683 31.823 -0.017 0.000 0.985 32 V HN 0.789 nan 8.190 nan 0.000 0.436 33 D N 4.131 124.526 120.400 -0.008 0.000 2.345 33 D HA 0.524 5.149 4.640 -0.026 0.000 0.247 33 D C -0.277 176.019 176.300 -0.007 0.000 1.108 33 D CA 0.277 54.274 54.000 -0.006 0.000 0.894 33 D CB 1.239 42.035 40.800 -0.006 0.000 1.203 33 D HN 0.299 nan 8.370 nan 0.000 0.430 34 L N 2.599 123.819 121.223 -0.005 0.000 2.323 34 L HA 0.441 4.765 4.340 -0.026 0.000 0.265 34 L C -2.260 174.607 176.870 -0.005 0.000 1.012 34 L CA -2.279 52.559 54.840 -0.005 0.000 0.820 34 L CB 1.966 44.024 42.059 -0.002 0.000 1.334 34 L HN 0.086 nan 8.230 nan 0.000 0.427 35 P HA 0.031 nan 4.420 nan 0.000 0.264 35 P C 0.510 177.804 177.300 -0.010 0.000 1.179 35 P CA 0.743 63.838 63.100 -0.007 0.000 0.763 35 P CB 0.442 32.139 31.700 -0.005 0.000 0.806 36 G N 1.817 110.609 108.800 -0.014 0.000 2.160 36 G HA2 -0.263 3.682 3.960 -0.026 0.000 0.244 36 G HA3 -0.263 3.682 3.960 -0.026 0.000 0.244 36 G C 0.412 175.303 174.900 -0.015 0.000 1.022 36 G CA 0.147 45.237 45.100 -0.018 0.000 0.741 36 G HN 0.581 nan 8.290 nan 0.000 0.508 37 S N -1.633 114.060 115.700 -0.012 0.000 3.698 37 S HA -0.203 4.251 4.470 -0.026 0.000 0.338 37 S C 0.841 175.437 174.600 -0.008 0.000 1.089 37 S CA 1.794 59.988 58.200 -0.010 0.000 0.991 37 S CB -1.160 62.033 63.200 -0.011 0.000 0.909 37 S HN 0.872 nan 8.310 nan 0.000 0.485 38 M N 0.154 119.750 119.600 -0.006 0.000 2.753 38 M HA 0.569 5.033 4.480 -0.026 0.000 0.299 38 M C 0.127 176.426 176.300 -0.002 0.000 1.219 38 M CA -0.488 54.810 55.300 -0.003 0.000 0.900 38 M CB 1.525 34.124 32.600 -0.002 0.000 1.628 38 M HN 0.010 nan 8.290 nan 0.000 0.502 39 K N 0.255 120.655 120.400 0.000 0.000 2.508 39 K HA 0.709 5.013 4.320 -0.026 0.000 0.260 39 K C -1.823 174.779 176.600 0.004 0.000 0.949 39 K CA -0.774 55.513 56.287 0.001 0.000 0.834 39 K CB 3.232 35.733 32.500 0.001 0.000 1.365 39 K HN 0.440 nan 8.250 nan 0.000 0.437 40 V N 3.368 123.285 119.914 0.004 0.000 2.789 40 V HA 0.501 4.605 4.120 -0.026 0.000 0.311 40 V C -1.484 174.615 176.094 0.009 0.000 1.073 40 V CA -0.886 61.419 62.300 0.007 0.000 0.921 40 V CB 1.636 33.463 31.823 0.007 0.000 1.009 40 V HN 0.607 nan 8.190 nan 0.000 0.426 41 L N 6.484 127.716 121.223 0.015 0.000 2.275 41 L HA 0.610 4.934 4.340 -0.026 0.000 0.288 41 L C -0.675 176.213 176.870 0.031 0.000 1.046 41 L CA -0.585 54.267 54.840 0.020 0.000 0.805 41 L CB 1.719 43.791 42.059 0.021 0.000 1.193 41 L HN 0.424 nan 8.230 nan 0.000 0.426 42 V N 1.785 121.720 119.914 0.035 0.000 2.459 42 V HA 0.304 4.409 4.120 -0.026 0.000 0.295 42 V C 0.269 176.426 176.094 0.104 0.000 1.029 42 V CA -0.835 61.502 62.300 0.061 0.000 0.874 42 V CB 1.879 33.708 31.823 0.010 0.000 0.985 42 V HN 0.894 nan 8.190 nan 0.000 0.438 43 S N 2.904 118.705 115.700 0.167 0.000 2.558 43 S HA 0.076 4.530 4.470 -0.026 0.000 0.288 43 S C 0.963 175.705 174.600 0.237 0.000 1.318 43 S CA -0.193 58.105 58.200 0.162 0.000 1.056 43 S CB 0.868 64.135 63.200 0.112 0.000 0.853 43 S HN 0.782 nan 8.310 nan 0.000 0.505 44 K N 2.091 122.578 120.400 0.144 0.000 2.097 44 K HA 0.039 4.343 4.320 -0.026 0.000 0.205 44 K C 0.305 177.042 176.600 0.228 0.000 1.050 44 K CA 1.199 57.575 56.287 0.148 0.000 0.938 44 K CB -0.208 32.338 32.500 0.078 0.000 0.718 44 K HN 0.627 nan 8.250 nan 0.000 0.442 45 S N -0.810 114.965 115.700 0.125 0.000 2.677 45 S HA 0.445 4.899 4.470 -0.026 0.000 0.304 45 S C -1.001 173.365 174.600 -0.390 0.000 1.108 45 S CA -0.633 57.562 58.200 -0.009 0.000 0.944 45 S CB 1.676 64.855 63.200 -0.034 0.000 1.127 45 S HN 0.394 nan 8.310 nan 0.000 0.511 46 S N 1.501 116.810 115.700 -0.653 0.000 2.652 46 S HA 0.480 4.934 4.470 -0.026 0.000 0.270 46 S C -0.110 174.279 174.600 -0.351 0.000 1.243 46 S CA -0.768 56.944 58.200 -0.813 0.000 0.999 46 S CB 0.203 62.932 63.200 -0.785 0.000 0.973 46 S HN 0.613 nan 8.310 nan 0.000 0.544 47 N N 0.389 118.927 118.700 -0.270 0.000 2.366 47 N HA 0.410 5.135 4.740 -0.026 0.000 0.277 47 N C 1.413 176.857 175.510 -0.111 0.000 1.275 47 N CA -0.063 52.900 53.050 -0.145 0.000 0.964 47 N CB -0.072 38.351 38.487 -0.106 0.000 1.167 47 N HN 0.802 nan 8.380 nan 0.000 0.568 48 A N -0.256 122.521 122.820 -0.071 0.000 2.019 48 A HA -0.123 4.182 4.320 -0.026 0.000 0.219 48 A C 0.919 178.476 177.584 -0.046 0.000 1.164 48 A CA 1.352 53.358 52.037 -0.052 0.000 0.644 48 A CB -0.241 18.737 19.000 -0.037 0.000 0.805 48 A HN 0.535 nan 8.150 nan 0.000 0.449 49 D N -1.231 119.141 120.400 -0.048 0.000 2.340 49 D HA 0.240 4.865 4.640 -0.026 0.000 0.220 49 D C 1.367 177.645 176.300 -0.037 0.000 1.039 49 D CA 0.995 54.974 54.000 -0.034 0.000 0.866 49 D CB 0.115 40.900 40.800 -0.025 0.000 0.913 49 D HN 0.580 nan 8.370 nan 0.000 0.523 50 G N 1.010 109.770 108.800 -0.067 0.000 2.179 50 G HA2 -0.254 3.691 3.960 -0.026 0.000 0.260 50 G HA3 -0.254 3.691 3.960 -0.026 0.000 0.260 50 G C 0.425 175.274 174.900 -0.085 0.000 0.977 50 G CA -0.023 45.035 45.100 -0.070 0.000 0.641 50 G HN 0.153 nan 8.290 nan 0.000 0.533 51 K N -0.299 120.043 120.400 -0.096 0.000 2.098 51 K HA 0.602 4.906 4.320 -0.026 0.000 0.261 51 K C -0.561 175.937 176.600 -0.170 0.000 0.987 51 K CA -0.605 55.661 56.287 -0.035 0.000 0.916 51 K CB 1.039 33.540 32.500 0.001 0.000 1.039 51 K HN 0.180 nan 8.250 nan 0.000 0.455 52 Y N 0.531 120.833 120.300 0.002 0.000 2.361 52 Y HA 0.136 4.671 4.550 -0.025 0.000 0.332 52 Y C 0.336 176.238 175.900 0.003 0.000 1.101 52 Y CA -0.488 57.614 58.100 0.003 0.000 1.137 52 Y CB 1.257 39.719 38.460 0.003 0.000 1.207 52 Y HN 0.447 nan 8.280 nan 0.000 0.463 53 D N 3.140 123.614 120.400 0.124 0.000 2.302 53 D HA 0.388 5.013 4.640 -0.026 0.000 0.248 53 D C -0.730 175.626 176.300 0.094 0.000 1.094 53 D CA 0.104 54.153 54.000 0.081 0.000 0.897 53 D CB 0.984 41.811 40.800 0.044 0.000 1.200 53 D HN 0.368 nan 8.370 nan 0.000 0.429 54 L N 2.507 123.768 121.223 0.064 0.000 2.386 54 L HA 0.532 4.857 4.340 -0.026 0.000 0.271 54 L C -0.615 176.276 176.870 0.035 0.000 0.993 54 L CA -0.809 54.061 54.840 0.050 0.000 0.819 54 L CB 1.870 43.955 42.059 0.043 0.000 1.294 54 L HN 0.109 nan 8.230 nan 0.000 0.414 55 I N 2.152 122.740 120.570 0.030 0.000 2.619 55 I HA 0.791 4.946 4.170 -0.026 0.000 0.292 55 I C -0.380 175.748 176.117 0.020 0.000 1.100 55 I CA -0.432 60.882 61.300 0.023 0.000 1.043 55 I CB 2.017 40.029 38.000 0.021 0.000 1.239 55 I HN 0.724 nan 8.210 nan 0.000 0.420 56 A N 3.497 126.327 122.820 0.018 0.000 2.594 56 A HA 0.826 5.131 4.320 -0.026 0.000 0.295 56 A C -0.904 176.689 177.584 0.015 0.000 1.071 56 A CA -0.482 51.565 52.037 0.015 0.000 0.685 56 A CB 1.822 20.831 19.000 0.015 0.000 1.285 56 A HN 0.576 nan 8.150 nan 0.000 0.405 57 T N 1.386 115.947 114.554 0.012 0.000 2.770 57 T HA 0.586 4.920 4.350 -0.026 0.000 0.283 57 T C -0.831 173.874 174.700 0.010 0.000 0.988 57 T CA -0.282 61.825 62.100 0.011 0.000 0.957 57 T CB 0.967 69.840 68.868 0.009 0.000 0.930 57 T HN 0.687 nan 8.240 nan 0.000 0.443 58 V N 3.069 122.990 119.914 0.011 0.000 2.531 58 V HA 0.353 4.458 4.120 -0.026 0.000 0.301 58 V C -0.141 175.958 176.094 0.009 0.000 1.034 58 V CA -0.966 61.340 62.300 0.009 0.000 0.865 58 V CB 1.554 33.385 31.823 0.013 0.000 0.995 58 V HN 0.924 nan 8.190 nan 0.000 0.424 59 D N 4.484 124.886 120.400 0.004 0.000 2.708 59 D HA -0.219 4.406 4.640 -0.026 0.000 0.236 59 D C 1.072 177.375 176.300 0.006 0.000 1.146 59 D CA 1.692 55.694 54.000 0.003 0.000 0.662 59 D CB -0.808 39.994 40.800 0.003 0.000 1.059 59 D HN 1.580 nan 8.370 nan 0.000 0.428 60 A N -2.327 120.496 122.820 0.006 0.000 3.153 60 A HA -0.255 4.050 4.320 -0.026 0.000 0.265 60 A C 0.426 178.015 177.584 0.009 0.000 1.212 60 A CA 1.292 53.333 52.037 0.006 0.000 1.018 60 A CB -1.506 17.497 19.000 0.005 0.000 1.130 60 A HN 0.665 nan 8.150 nan 0.000 0.873 61 L N 0.341 121.571 121.223 0.011 0.000 2.296 61 L HA 0.654 4.978 4.340 -0.026 0.000 0.286 61 L C 0.239 177.118 176.870 0.015 0.000 1.023 61 L CA -0.268 54.581 54.840 0.014 0.000 0.812 61 L CB 1.365 43.435 42.059 0.019 0.000 1.223 61 L HN 0.333 nan 8.230 nan 0.000 0.421 62 E N 4.732 124.940 120.200 0.014 0.000 2.259 62 E HA 0.401 4.735 4.350 -0.026 0.000 0.281 62 E C -1.364 175.247 176.600 0.018 0.000 1.037 62 E CA -0.271 56.137 56.400 0.015 0.000 0.854 62 E CB 0.589 30.297 29.700 0.013 0.000 1.051 62 E HN 0.611 nan 8.360 nan 0.000 0.409 63 L N 3.203 124.437 121.223 0.019 0.000 2.330 63 L HA 0.560 4.884 4.340 -0.026 0.000 0.271 63 L C -0.218 176.664 176.870 0.021 0.000 1.013 63 L CA -0.840 54.013 54.840 0.022 0.000 0.816 63 L CB 1.912 43.987 42.059 0.027 0.000 1.287 63 L HN 0.579 nan 8.230 nan 0.000 0.435 64 S N 0.096 115.809 115.700 0.021 0.000 2.588 64 S HA 0.988 5.442 4.470 -0.026 0.000 0.275 64 S C -0.589 174.024 174.600 0.021 0.000 1.130 64 S CA -0.311 57.901 58.200 0.021 0.000 0.855 64 S CB 2.504 65.714 63.200 0.017 0.000 1.116 64 S HN 0.997 nan 8.310 nan 0.000 0.472 65 G N 0.276 109.091 108.800 0.025 0.000 2.554 65 G HA2 0.726 4.670 3.960 -0.026 0.000 0.306 65 G HA3 0.726 4.670 3.960 -0.026 0.000 0.306 65 G C -0.972 173.948 174.900 0.033 0.000 1.320 65 G CA -0.043 45.072 45.100 0.025 0.000 0.800 65 G HN 1.532 nan 8.290 nan 0.000 0.481 66 T N -2.675 111.900 114.554 0.036 0.000 2.906 66 T HA 0.808 5.143 4.350 -0.026 0.000 0.295 66 T C -0.618 174.119 174.700 0.060 0.000 1.075 66 T CA -0.449 61.682 62.100 0.051 0.000 1.005 66 T CB 1.860 70.749 68.868 0.036 0.000 1.136 66 T HN 1.471 nan 8.240 nan 0.000 0.498 67 S N -0.283 115.474 115.700 0.095 0.000 2.564 67 S HA 0.477 4.931 4.470 -0.026 0.000 0.274 67 S C -0.587 174.096 174.600 0.138 0.000 1.124 67 S CA -0.517 57.739 58.200 0.092 0.000 0.869 67 S CB 1.567 64.811 63.200 0.074 0.000 1.105 67 S HN 0.919 nan 8.310 nan 0.000 0.472 68 D N 1.884 122.344 120.400 0.100 0.000 2.328 68 D HA 0.205 4.830 4.640 -0.026 0.000 0.221 68 D C 0.147 176.516 176.300 0.116 0.000 1.072 68 D CA 0.279 54.351 54.000 0.119 0.000 0.850 68 D CB 0.085 40.927 40.800 0.069 0.000 0.922 68 D HN 0.295 nan 8.370 nan 0.000 0.516 69 K N 0.141 120.576 120.400 0.059 0.000 2.221 69 K HA 0.276 4.581 4.320 -0.026 0.000 0.243 69 K C 0.430 176.869 176.600 -0.269 0.000 0.968 69 K CA -0.752 55.503 56.287 -0.053 0.000 0.846 69 K CB 1.177 33.643 32.500 -0.056 0.000 1.141 69 K HN -0.074 nan 8.250 nan 0.000 0.434 70 N N 0.677 119.073 118.700 -0.508 0.000 2.230 70 N HA -0.086 4.639 4.740 -0.026 0.000 0.202 70 N C 0.156 175.383 175.510 -0.473 0.000 1.119 70 N CA 0.082 52.527 53.050 -1.008 0.000 0.851 70 N CB -0.009 37.831 38.487 -1.080 0.000 0.990 70 N HN 0.549 nan 8.380 nan 0.000 0.497 71 N N -0.218 118.328 118.700 -0.256 0.000 2.236 71 N HA 0.158 4.882 4.740 -0.026 0.000 0.196 71 N C 1.080 176.532 175.510 -0.097 0.000 1.114 71 N CA 0.697 53.658 53.050 -0.147 0.000 0.859 71 N CB 0.111 38.539 38.487 -0.099 0.000 0.982 71 N HN 0.271 nan 8.380 nan 0.000 0.493 72 G N -0.009 108.736 108.800 -0.092 0.000 2.218 72 G HA2 -0.262 3.683 3.960 -0.026 0.000 0.216 72 G HA3 -0.262 3.683 3.960 -0.026 0.000 0.216 72 G C 0.037 174.922 174.900 -0.025 0.000 0.994 72 G CA 0.191 45.265 45.100 -0.044 0.000 0.637 72 G HN 0.781 nan 8.290 nan 0.000 0.505 73 S N 0.149 115.830 115.700 -0.032 0.000 2.603 73 S HA 0.826 5.280 4.470 -0.026 0.000 0.268 73 S C 0.774 175.374 174.600 -0.000 0.000 1.317 73 S CA 0.946 59.138 58.200 -0.013 0.000 1.012 73 S CB 2.095 65.287 63.200 -0.015 0.000 0.926 73 S HN 2.408 nan 8.310 nan 0.000 0.539 74 G N -0.137 108.669 108.800 0.011 0.000 2.293 74 G HA2 0.252 4.197 3.960 -0.026 0.000 0.282 74 G HA3 0.252 4.197 3.960 -0.026 0.000 0.282 74 G C -1.503 173.412 174.900 0.024 0.000 1.299 74 G CA -0.378 44.734 45.100 0.020 0.000 1.018 74 G HN 1.382 nan 8.290 nan 0.000 0.478 75 V N 0.343 120.273 119.914 0.027 0.000 2.495 75 V HA 0.789 4.893 4.120 -0.026 0.000 0.298 75 V C -0.366 175.745 176.094 0.029 0.000 1.031 75 V CA -0.566 61.752 62.300 0.030 0.000 0.871 75 V CB 1.270 33.109 31.823 0.027 0.000 0.988 75 V HN 0.740 nan 8.190 nan 0.000 0.432 76 L N 4.326 125.569 121.223 0.032 0.000 2.370 76 L HA 0.708 5.032 4.340 -0.026 0.000 0.266 76 L C -0.226 176.664 176.870 0.034 0.000 1.002 76 L CA -0.274 54.584 54.840 0.030 0.000 0.818 76 L CB 2.119 44.195 42.059 0.029 0.000 1.325 76 L HN 0.631 nan 8.230 nan 0.000 0.418 77 E N -0.004 120.213 120.200 0.028 0.000 2.393 77 E HA 0.850 5.185 4.350 -0.026 0.000 0.273 77 E C -0.771 175.845 176.600 0.027 0.000 0.918 77 E CA -0.971 55.447 56.400 0.029 0.000 0.773 77 E CB 2.743 32.451 29.700 0.013 0.000 1.275 77 E HN 0.741 nan 8.360 nan 0.000 0.451 78 G N -0.175 108.644 108.800 0.033 0.000 2.645 78 G HA2 0.553 4.498 3.960 -0.026 0.000 0.292 78 G HA3 0.553 4.498 3.960 -0.026 0.000 0.292 78 G C -1.637 173.283 174.900 0.033 0.000 1.415 78 G CA -0.483 44.634 45.100 0.028 0.000 0.785 78 G HN 0.286 nan 8.290 nan 0.000 0.483 79 V N 0.753 120.684 119.914 0.028 0.000 2.623 79 V HA 0.415 4.520 4.120 -0.026 0.000 0.304 79 V C -0.013 176.097 176.094 0.027 0.000 1.054 79 V CA -1.008 61.309 62.300 0.030 0.000 0.882 79 V CB 1.675 33.510 31.823 0.020 0.000 1.002 79 V HN 0.752 nan 8.190 nan 0.000 0.424 80 K N 2.153 122.572 120.400 0.031 0.000 2.149 80 K HA 0.485 4.790 4.320 -0.026 0.000 0.245 80 K C 1.451 178.063 176.600 0.020 0.000 1.024 80 K CA 0.203 56.505 56.287 0.025 0.000 0.899 80 K CB 0.737 33.253 32.500 0.027 0.000 1.038 80 K HN 0.766 nan 8.250 nan 0.000 0.496 81 A N 1.574 124.403 122.820 0.016 0.000 1.978 81 A HA -0.190 4.114 4.320 -0.026 0.000 0.220 81 A C 1.363 178.956 177.584 0.014 0.000 1.170 81 A CA 2.195 54.240 52.037 0.013 0.000 0.636 81 A CB -0.621 18.386 19.000 0.011 0.000 0.810 81 A HN 0.876 nan 8.150 nan 0.000 0.448 82 D N -2.148 118.262 120.400 0.016 0.000 2.336 82 D HA 0.368 4.992 4.640 -0.026 0.000 0.229 82 D C 0.793 177.106 176.300 0.020 0.000 1.061 82 D CA 0.887 54.897 54.000 0.017 0.000 0.875 82 D CB -0.198 40.612 40.800 0.016 0.000 0.904 82 D HN 1.043 nan 8.370 nan 0.000 0.525 83 A N -1.129 121.704 122.820 0.022 0.000 3.384 83 A HA -0.201 4.103 4.320 -0.026 0.000 0.260 83 A C 0.988 178.594 177.584 0.036 0.000 1.168 83 A CA 0.709 52.761 52.037 0.025 0.000 1.253 83 A CB -2.388 16.624 19.000 0.020 0.000 1.122 83 A HN 0.309 nan 8.150 nan 0.000 0.934 84 S N 0.990 116.716 115.700 0.044 0.000 2.560 84 S HA 0.351 4.806 4.470 -0.026 0.000 0.284 84 S C 0.369 175.018 174.600 0.082 0.000 1.327 84 S CA 0.217 58.457 58.200 0.067 0.000 1.055 84 S CB 0.616 63.852 63.200 0.059 0.000 0.868 84 S HN 0.506 nan 8.310 nan 0.000 0.506 85 K N 1.674 122.150 120.400 0.127 0.000 2.143 85 K HA 0.537 4.841 4.320 -0.026 0.000 0.272 85 K C -1.015 175.716 176.600 0.218 0.000 1.001 85 K CA -0.567 55.800 56.287 0.132 0.000 0.915 85 K CB 1.253 33.800 32.500 0.078 0.000 1.047 85 K HN 0.278 nan 8.250 nan 0.000 0.458 86 V N 2.961 122.968 119.914 0.156 0.000 2.588 86 V HA 0.362 4.466 4.120 -0.026 0.000 0.304 86 V C -0.616 175.568 176.094 0.150 0.000 1.042 86 V CA -0.852 61.542 62.300 0.157 0.000 0.877 86 V CB 1.739 33.613 31.823 0.086 0.000 0.996 86 V HN 0.684 nan 8.190 nan 0.000 0.425 87 K N 3.927 124.442 120.400 0.192 0.000 2.471 87 K HA 0.671 4.976 4.320 -0.026 0.000 0.252 87 K C -1.835 174.833 176.600 0.114 0.000 0.938 87 K CA -0.739 55.639 56.287 0.151 0.000 0.796 87 K CB 2.004 34.626 32.500 0.204 0.000 1.161 87 K HN 0.542 nan 8.250 nan 0.000 0.425 88 L N 3.388 124.656 121.223 0.075 0.000 2.296 88 L HA 0.500 4.824 4.340 -0.026 0.000 0.286 88 L C -1.213 175.688 176.870 0.051 0.000 1.023 88 L CA 0.335 55.208 54.840 0.056 0.000 0.812 88 L CB 1.816 43.899 42.059 0.040 0.000 1.223 88 L HN 0.607 nan 8.230 nan 0.000 0.421 89 T N 6.604 121.187 114.554 0.049 0.000 2.786 89 T HA 0.589 4.923 4.350 -0.026 0.000 0.283 89 T C -0.223 174.496 174.700 0.031 0.000 0.992 89 T CA -0.080 62.045 62.100 0.042 0.000 0.954 89 T CB 0.718 69.615 68.868 0.049 0.000 0.934 89 T HN 0.420 nan 8.240 nan 0.000 0.440 90 I N 3.288 123.872 120.570 0.024 0.000 2.362 90 I HA 0.295 4.450 4.170 -0.026 0.000 0.289 90 I C 0.959 177.084 176.117 0.013 0.000 0.994 90 I CA -0.694 60.616 61.300 0.016 0.000 1.158 90 I CB 1.553 39.559 38.000 0.010 0.000 1.315 90 I HN 0.672 nan 8.210 nan 0.000 0.451 91 S N 2.916 118.624 115.700 0.013 0.000 2.576 91 S HA 0.063 4.517 4.470 -0.026 0.000 0.272 91 S C 0.715 175.318 174.600 0.005 0.000 1.352 91 S CA -0.478 57.729 58.200 0.011 0.000 1.021 91 S CB 0.964 64.172 63.200 0.013 0.000 0.887 91 S HN 0.578 nan 8.310 nan 0.000 0.542 92 D N 1.252 121.654 120.400 0.004 0.000 2.158 92 D HA -0.104 4.521 4.640 -0.026 0.000 0.197 92 D C 1.167 177.463 176.300 -0.008 0.000 0.995 92 D CA 1.882 55.880 54.000 -0.002 0.000 0.846 92 D CB -0.365 40.435 40.800 0.000 0.000 0.941 92 D HN 0.900 nan 8.370 nan 0.000 0.456 93 D N -0.481 119.917 120.400 -0.003 0.000 2.342 93 D HA 0.011 4.635 4.640 -0.026 0.000 0.221 93 D C 0.984 177.281 176.300 -0.006 0.000 1.101 93 D CA -0.146 53.851 54.000 -0.005 0.000 0.837 93 D CB -0.414 40.386 40.800 -0.001 0.000 0.938 93 D HN 0.204 nan 8.370 nan 0.000 0.508 94 L N -1.218 120.002 121.223 -0.005 0.000 4.696 94 L HA -0.205 4.120 4.340 -0.026 0.000 0.425 94 L C 1.624 178.493 176.870 -0.000 0.000 1.115 94 L CA 0.514 55.351 54.840 -0.005 0.000 0.996 94 L CB -1.834 40.219 42.059 -0.010 0.000 2.077 94 L HN 0.363 nan 8.230 nan 0.000 0.792 95 G N -0.644 108.158 108.800 0.003 0.000 2.712 95 G HA2 0.035 3.980 3.960 -0.026 0.000 0.212 95 G HA3 0.035 3.980 3.960 -0.026 0.000 0.212 95 G C 0.488 175.394 174.900 0.009 0.000 1.142 95 G CA 0.961 46.065 45.100 0.006 0.000 0.789 95 G HN 0.436 nan 8.290 nan 0.000 0.535 96 Q N -0.149 119.657 119.800 0.011 0.000 2.391 96 Q HA 0.477 4.801 4.340 -0.026 0.000 0.279 96 Q C -1.479 174.530 176.000 0.015 0.000 1.028 96 Q CA -0.670 55.142 55.803 0.014 0.000 0.836 96 Q CB 2.041 30.791 28.738 0.021 0.000 1.414 96 Q HN 0.145 nan 8.270 nan 0.000 0.397 97 T N -0.526 114.037 114.554 0.015 0.000 2.907 97 T HA 0.766 5.101 4.350 -0.026 0.000 0.292 97 T C -0.484 174.230 174.700 0.025 0.000 1.043 97 T CA -0.504 61.607 62.100 0.018 0.000 1.003 97 T CB 1.747 70.623 68.868 0.013 0.000 1.084 97 T HN 0.608 nan 8.240 nan 0.000 0.483 98 T N 0.659 115.232 114.554 0.032 0.000 2.848 98 T HA 0.621 4.955 4.350 -0.026 0.000 0.285 98 T C -0.712 174.011 174.700 0.039 0.000 0.995 98 T CA -0.919 61.205 62.100 0.039 0.000 0.970 98 T CB 1.273 70.171 68.868 0.050 0.000 0.976 98 T HN 0.863 nan 8.240 nan 0.000 0.441 99 L N 2.740 123.981 121.223 0.029 0.000 2.316 99 L HA 0.595 4.919 4.340 -0.026 0.000 0.280 99 L C -0.604 176.271 176.870 0.009 0.000 1.006 99 L CA -0.512 54.344 54.840 0.027 0.000 0.836 99 L CB 1.035 43.103 42.059 0.015 0.000 1.221 99 L HN 0.808 nan 8.230 nan 0.000 0.418 100 E N 3.732 123.942 120.200 0.017 0.000 2.183 100 E HA 0.518 4.852 4.350 -0.026 0.000 0.271 100 E C -1.279 175.270 176.600 -0.085 0.000 0.919 100 E CA -0.781 55.562 56.400 -0.096 0.000 0.781 100 E CB 2.987 32.628 29.700 -0.099 0.000 1.140 100 E HN 0.341 nan 8.360 nan 0.000 0.402 101 V N 3.744 123.522 119.914 -0.227 0.000 2.495 101 V HA 0.465 4.569 4.120 -0.026 0.000 0.298 101 V C -0.870 175.054 176.094 -0.282 0.000 1.031 101 V CA -0.710 61.527 62.300 -0.106 0.000 0.871 101 V CB 0.664 32.460 31.823 -0.044 0.000 0.988 101 V HN 0.526 nan 8.190 nan 0.000 0.432 102 F N 1.714 121.671 119.950 0.011 0.000 2.579 102 F HA 0.577 5.089 4.527 -0.026 0.000 0.324 102 F C 0.700 176.504 175.800 0.007 0.000 1.058 102 F CA -1.059 56.946 58.000 0.008 0.000 0.944 102 F CB 1.452 40.456 39.000 0.006 0.000 1.245 102 F HN 0.291 nan 8.300 nan 0.000 0.477 103 K N 0.009 120.532 120.400 0.204 0.000 2.234 103 K HA 0.067 4.371 4.320 -0.026 0.000 0.251 103 K C 1.171 177.838 176.600 0.113 0.000 1.011 103 K CA 0.587 56.946 56.287 0.120 0.000 0.889 103 K CB 0.382 32.934 32.500 0.086 0.000 1.011 103 K HN 0.784 nan 8.250 nan 0.000 0.505 104 S N 0.287 116.027 115.700 0.066 0.000 2.442 104 S HA -0.141 4.314 4.470 -0.026 0.000 0.236 104 S C 1.144 175.760 174.600 0.027 0.000 1.007 104 S CA 1.537 59.764 58.200 0.045 0.000 0.965 104 S CB -0.293 62.926 63.200 0.031 0.000 0.773 104 S HN 0.736 nan 8.310 nan 0.000 0.504 105 D N 0.341 120.757 120.400 0.026 0.000 2.340 105 D HA 0.223 4.847 4.640 -0.026 0.000 0.220 105 D C 1.479 177.764 176.300 -0.025 0.000 1.039 105 D CA 0.618 54.619 54.000 0.002 0.000 0.866 105 D CB -0.808 39.995 40.800 0.006 0.000 0.913 105 D HN 0.577 nan 8.370 nan 0.000 0.523 106 G N -0.258 108.532 108.800 -0.017 0.000 2.184 106 G HA2 -0.343 3.601 3.960 -0.026 0.000 0.264 106 G HA3 -0.343 3.601 3.960 -0.026 0.000 0.264 106 G C 1.168 175.992 174.900 -0.126 0.000 0.975 106 G CA 0.587 45.596 45.100 -0.152 0.000 0.642 106 G HN 0.393 nan 8.290 nan 0.000 0.536 107 S N -0.516 115.200 115.700 0.026 0.000 2.503 107 S HA 0.264 4.718 4.470 -0.026 0.000 0.217 107 S C 0.813 175.502 174.600 0.148 0.000 0.999 107 S CA 1.081 59.314 58.200 0.055 0.000 0.914 107 S CB 0.596 63.814 63.200 0.030 0.000 0.782 107 S HN 0.566 nan 8.310 nan 0.000 0.520 108 T N 2.733 117.419 114.554 0.220 0.000 2.840 108 T HA 0.458 4.793 4.350 -0.026 0.000 0.287 108 T C -0.890 173.939 174.700 0.215 0.000 0.991 108 T CA -0.509 61.697 62.100 0.177 0.000 0.964 108 T CB 1.785 70.709 68.868 0.093 0.000 0.954 108 T HN 0.037 nan 8.240 nan 0.000 0.438 109 L N 4.985 126.252 121.223 0.075 0.000 2.367 109 L HA 0.369 4.693 4.340 -0.026 0.000 0.275 109 L C 0.726 177.482 176.870 -0.190 0.000 1.129 109 L CA 0.504 55.162 54.840 -0.303 0.000 0.839 109 L CB 0.690 42.565 42.059 -0.306 0.000 1.133 109 L HN 0.546 nan 8.230 nan 0.000 0.453 110 V N 2.451 122.230 119.914 -0.224 0.000 2.788 110 V HA 0.306 4.411 4.120 -0.026 0.000 0.241 110 V C 0.586 176.618 176.094 -0.102 0.000 1.083 110 V CA 0.706 62.941 62.300 -0.109 0.000 1.103 110 V CB 0.366 32.151 31.823 -0.064 0.000 0.800 110 V HN 0.824 nan 8.190 nan 0.000 0.476 111 S N -0.525 115.086 115.700 -0.147 0.000 2.556 111 S HA 0.598 5.053 4.470 -0.026 0.000 0.271 111 S C -0.990 173.552 174.600 -0.097 0.000 1.135 111 S CA -0.721 57.432 58.200 -0.078 0.000 0.858 111 S CB 2.760 65.929 63.200 -0.052 0.000 1.114 111 S HN 0.326 nan 8.310 nan 0.000 0.468 112 K N 1.821 122.225 120.400 0.006 0.000 2.581 112 K HA 0.381 4.686 4.320 -0.026 0.000 0.249 112 K C -1.746 174.911 176.600 0.095 0.000 0.966 112 K CA -0.504 55.807 56.287 0.039 0.000 0.811 112 K CB 1.375 33.915 32.500 0.066 0.000 1.223 112 K HN 0.586 nan 8.250 nan 0.000 0.438 113 K N 3.971 124.391 120.400 0.033 0.000 2.394 113 K HA 0.342 4.647 4.320 -0.026 0.000 0.260 113 K C -1.398 175.209 176.600 0.011 0.000 0.967 113 K CA -0.668 55.614 56.287 -0.008 0.000 0.855 113 K CB 1.576 34.060 32.500 -0.026 0.000 1.101 113 K HN 0.277 nan 8.250 nan 0.000 0.433 114 V N 3.861 123.776 119.914 0.002 0.000 2.370 114 V HA 0.299 4.404 4.120 -0.026 0.000 0.283 114 V C -0.418 175.670 176.094 -0.010 0.000 1.023 114 V CA -0.684 61.631 62.300 0.025 0.000 0.857 114 V CB 1.542 33.413 31.823 0.080 0.000 0.985 114 V HN 0.826 nan 8.190 nan 0.000 0.443 115 T N 5.756 120.309 114.554 -0.003 0.000 2.758 115 T HA 0.562 4.896 4.350 -0.026 0.000 0.285 115 T C 0.104 174.802 174.700 -0.002 0.000 0.981 115 T CA -0.609 61.484 62.100 -0.013 0.000 0.965 115 T CB 1.117 69.977 68.868 -0.013 0.000 0.927 115 T HN 0.520 nan 8.240 nan 0.000 0.448 116 R N 1.286 121.783 120.500 -0.006 0.000 2.546 116 R HA 0.641 4.965 4.340 -0.026 0.000 0.266 116 R C 1.670 177.971 176.300 0.001 0.000 1.086 116 R CA -0.398 55.704 56.100 0.003 0.000 1.160 116 R CB -0.072 30.232 30.300 0.006 0.000 1.138 116 R HN 0.683 nan 8.270 nan 0.000 0.567 117 A N 0.884 123.708 122.820 0.006 0.000 1.978 117 A HA -0.229 4.076 4.320 -0.026 0.000 0.220 117 A C 1.141 178.725 177.584 -0.001 0.000 1.170 117 A CA 2.145 54.184 52.037 0.004 0.000 0.636 117 A CB -0.878 18.127 19.000 0.007 0.000 0.810 117 A HN 0.889 nan 8.150 nan 0.000 0.448 118 D N -2.848 117.552 120.400 -0.001 0.000 2.363 118 D HA 0.292 4.916 4.640 -0.026 0.000 0.220 118 D C 1.239 177.530 176.300 -0.016 0.000 0.994 118 D CA 1.106 55.102 54.000 -0.006 0.000 0.890 118 D CB -0.260 40.538 40.800 -0.002 0.000 0.906 118 D HN 0.727 nan 8.370 nan 0.000 0.530 119 G N -0.192 108.597 108.800 -0.018 0.000 2.213 119 G HA2 -0.289 3.656 3.960 -0.026 0.000 0.236 119 G HA3 -0.289 3.656 3.960 -0.026 0.000 0.236 119 G C 0.621 175.498 174.900 -0.038 0.000 0.991 119 G CA 0.376 45.460 45.100 -0.025 0.000 0.629 119 G HN 0.801 nan 8.290 nan 0.000 0.517 120 T N -0.703 113.824 114.554 -0.044 0.000 2.813 120 T HA 0.616 4.950 4.350 -0.026 0.000 0.297 120 T C 0.285 174.950 174.700 -0.058 0.000 1.036 120 T CA 0.552 62.614 62.100 -0.064 0.000 1.044 120 T CB 1.448 70.272 68.868 -0.074 0.000 0.993 120 T HN 1.276 nan 8.240 nan 0.000 0.535 121 R N 0.680 121.133 120.500 -0.078 0.000 2.774 121 R HA 0.673 4.998 4.340 -0.026 0.000 0.272 121 R C -1.571 174.653 176.300 -0.127 0.000 1.000 121 R CA -1.170 54.880 56.100 -0.084 0.000 0.906 121 R CB 1.279 31.533 30.300 -0.076 0.000 1.227 121 R HN 0.577 nan 8.270 nan 0.000 0.468 122 L N 1.759 122.880 121.223 -0.170 0.000 2.296 122 L HA 0.422 4.747 4.340 -0.026 0.000 0.286 122 L C -0.408 176.201 176.870 -0.435 0.000 1.023 122 L CA -0.517 54.116 54.840 -0.345 0.000 0.812 122 L CB 1.876 43.693 42.059 -0.404 0.000 1.223 122 L HN 0.650 nan 8.230 nan 0.000 0.421 123 E N 3.466 123.400 120.200 -0.444 0.000 2.129 123 E HA 0.336 4.671 4.350 -0.026 0.000 0.268 123 E C -1.615 174.750 176.600 -0.391 0.000 0.900 123 E CA -0.641 55.568 56.400 -0.319 0.000 0.755 123 E CB 1.516 31.118 29.700 -0.163 0.000 1.117 123 E HN 0.299 nan 8.360 nan 0.000 0.410 124 Y N 1.523 121.801 120.300 -0.037 0.000 2.331 124 Y HA 0.322 4.855 4.550 -0.028 0.000 0.338 124 Y C 0.695 176.566 175.900 -0.048 0.000 0.992 124 Y CA -0.613 57.463 58.100 -0.041 0.000 1.121 124 Y CB 1.671 40.103 38.460 -0.046 0.000 1.184 124 Y HN 0.399 nan 8.280 nan 0.000 0.469 125 T N -1.946 112.674 114.554 0.109 0.000 2.865 125 T HA 0.594 4.928 4.350 -0.026 0.000 0.294 125 T C 0.532 175.251 174.700 0.031 0.000 1.119 125 T CA -0.713 61.412 62.100 0.041 0.000 1.007 125 T CB 1.549 70.424 68.868 0.012 0.000 1.225 125 T HN 1.145 nan 8.240 nan 0.000 0.515 126 G N 0.920 109.725 108.800 0.009 0.000 2.305 126 G HA2 -0.203 3.742 3.960 -0.026 0.000 0.287 126 G HA3 -0.203 3.742 3.960 -0.026 0.000 0.287 126 G C 0.051 174.951 174.900 -0.001 0.000 1.036 126 G CA 0.173 45.275 45.100 0.003 0.000 0.887 126 G HN 0.998 nan 8.290 nan 0.000 0.505 127 I N 0.253 120.817 120.570 -0.011 0.000 2.533 127 I HA 0.188 4.342 4.170 -0.026 0.000 0.284 127 I C 0.734 176.835 176.117 -0.025 0.000 1.109 127 I CA -0.032 61.252 61.300 -0.026 0.000 1.412 127 I CB 0.581 38.550 38.000 -0.052 0.000 1.396 127 I HN -0.039 nan 8.210 nan 0.000 0.543 128 K N 3.642 124.028 120.400 -0.024 0.000 2.210 128 K HA 0.324 4.628 4.320 -0.026 0.000 0.236 128 K C 1.041 177.630 176.600 -0.019 0.000 1.016 128 K CA -0.524 55.753 56.287 -0.017 0.000 0.913 128 K CB 1.143 33.636 32.500 -0.013 0.000 1.141 128 K HN 0.593 nan 8.250 nan 0.000 0.462 129 S N -0.355 115.339 115.700 -0.011 0.000 2.481 129 S HA -0.129 4.326 4.470 -0.026 0.000 0.231 129 S C 0.820 175.412 174.600 -0.013 0.000 0.996 129 S CA 1.149 59.345 58.200 -0.008 0.000 0.942 129 S CB -0.309 62.891 63.200 -0.001 0.000 0.768 129 S HN 0.621 nan 8.310 nan 0.000 0.520 130 D N 0.564 120.953 120.400 -0.017 0.000 2.319 130 D HA 0.238 4.863 4.640 -0.026 0.000 0.230 130 D C 1.326 177.605 176.300 -0.034 0.000 1.094 130 D CA 0.448 54.435 54.000 -0.022 0.000 0.856 130 D CB -0.709 40.080 40.800 -0.019 0.000 0.915 130 D HN 0.530 nan 8.370 nan 0.000 0.517 131 G N 0.296 109.071 108.800 -0.043 0.000 2.148 131 G HA2 -0.288 3.657 3.960 -0.026 0.000 0.254 131 G HA3 -0.288 3.657 3.960 -0.026 0.000 0.254 131 G C 0.378 175.229 174.900 -0.081 0.000 0.981 131 G CA 0.549 45.608 45.100 -0.069 0.000 0.670 131 G HN 0.821 nan 8.290 nan 0.000 0.528 132 S N -0.719 114.949 115.700 -0.054 0.000 2.693 132 S HA 0.953 5.407 4.470 -0.026 0.000 0.276 132 S C 0.514 175.095 174.600 -0.031 0.000 1.192 132 S CA 0.526 58.700 58.200 -0.044 0.000 0.994 132 S CB 2.686 65.871 63.200 -0.026 0.000 1.012 132 S HN 2.087 nan 8.310 nan 0.000 0.550 133 G N 0.356 109.152 108.800 -0.007 0.000 2.340 133 G HA2 0.421 4.365 3.960 -0.026 0.000 0.299 133 G HA3 0.421 4.365 3.960 -0.026 0.000 0.299 133 G C -1.968 172.963 174.900 0.052 0.000 1.291 133 G CA -0.970 44.143 45.100 0.021 0.000 0.841 133 G HN 0.618 nan 8.290 nan 0.000 0.500 134 K N 0.022 120.461 120.400 0.065 0.000 2.118 134 K HA 0.793 5.098 4.320 -0.026 0.000 0.267 134 K C -0.192 176.473 176.600 0.109 0.000 0.991 134 K CA -0.287 56.038 56.287 0.064 0.000 0.916 134 K CB 1.712 34.231 32.500 0.032 0.000 1.041 134 K HN 1.011 nan 8.250 nan 0.000 0.455 135 A N 2.233 125.097 122.820 0.074 0.000 2.371 135 A HA 0.568 4.872 4.320 -0.026 0.000 0.311 135 A C -0.924 176.625 177.584 -0.058 0.000 1.068 135 A CA -0.702 51.343 52.037 0.014 0.000 0.744 135 A CB 1.204 20.266 19.000 0.103 0.000 1.239 135 A HN 0.626 nan 8.150 nan 0.000 0.435 136 K N 1.901 122.216 120.400 -0.141 0.000 2.471 136 K HA 0.445 4.749 4.320 -0.026 0.000 0.252 136 K C -1.163 175.347 176.600 -0.150 0.000 0.938 136 K CA -0.240 55.984 56.287 -0.105 0.000 0.796 136 K CB 1.658 34.110 32.500 -0.081 0.000 1.161 136 K HN 0.778 nan 8.250 nan 0.000 0.425 137 E N 3.482 123.624 120.200 -0.097 0.000 2.133 137 E HA 0.250 4.584 4.350 -0.026 0.000 0.274 137 E C -1.277 175.265 176.600 -0.096 0.000 0.930 137 E CA -0.850 55.489 56.400 -0.101 0.000 0.770 137 E CB 1.573 31.239 29.700 -0.057 0.000 1.104 137 E HN 0.306 nan 8.360 nan 0.000 0.403 138 V N 6.580 126.423 119.914 -0.118 0.000 2.304 138 V HA 0.206 4.310 4.120 -0.026 0.000 0.269 138 V C -0.011 175.977 176.094 -0.178 0.000 1.036 138 V CA -0.598 61.624 62.300 -0.130 0.000 0.840 138 V CB 0.390 32.151 31.823 -0.103 0.000 1.036 138 V HN 0.618 nan 8.190 nan 0.000 0.466 139 L N 3.920 124.963 121.223 -0.299 0.000 2.440 139 L HA 0.616 4.941 4.340 -0.026 0.000 0.262 139 L C 0.562 177.200 176.870 -0.388 0.000 1.072 139 L CA -0.935 53.652 54.840 -0.423 0.000 0.798 139 L CB 1.027 42.590 42.059 -0.826 0.000 1.307 139 L HN 0.402 nan 8.230 nan 0.000 0.475 140 K N 1.271 121.474 120.400 -0.328 0.000 2.278 140 K HA 0.386 4.690 4.320 -0.026 0.000 0.289 140 K C 0.798 177.291 176.600 -0.178 0.000 1.080 140 K CA 0.579 56.753 56.287 -0.189 0.000 0.934 140 K CB -0.034 32.406 32.500 -0.099 0.000 1.093 140 K HN 0.879 nan 8.250 nan 0.000 0.459 141 G N 2.565 111.303 108.800 -0.105 0.000 2.238 141 G HA2 -0.256 3.689 3.960 -0.026 0.000 0.217 141 G HA3 -0.256 3.689 3.960 -0.026 0.000 0.217 141 G C -0.425 174.578 174.900 0.172 0.000 0.996 141 G CA 0.344 45.480 45.100 0.061 0.000 0.632 141 G HN 0.614 nan 8.290 nan 0.000 0.503 142 Y N -2.360 117.933 120.300 -0.011 0.000 2.677 142 Y HA 0.724 5.256 4.550 -0.029 0.000 0.334 142 Y C -0.790 175.104 175.900 -0.010 0.000 1.196 142 Y CA -1.586 56.509 58.100 -0.009 0.000 1.059 142 Y CB 0.884 39.340 38.460 -0.007 0.000 1.315 142 Y HN 0.442 nan 8.280 nan 0.000 0.455 143 V N 2.867 122.867 119.914 0.143 0.000 2.628 143 V HA 0.558 4.663 4.120 -0.026 0.000 0.306 143 V C -0.490 175.692 176.094 0.147 0.000 1.045 143 V CA -0.879 61.456 62.300 0.059 0.000 0.905 143 V CB 1.798 33.635 31.823 0.022 0.000 0.997 143 V HN 0.713 nan 8.190 nan 0.000 0.436 144 L N 3.861 125.144 121.223 0.101 0.000 2.329 144 L HA 0.652 4.977 4.340 -0.026 0.000 0.279 144 L C -0.198 176.694 176.870 0.038 0.000 1.014 144 L CA -0.575 54.324 54.840 0.098 0.000 0.814 144 L CB 1.710 43.843 42.059 0.124 0.000 1.257 144 L HN 0.540 nan 8.230 nan 0.000 0.424 145 E N 1.612 121.832 120.200 0.033 0.000 2.207 145 E HA 0.768 5.102 4.350 -0.026 0.000 0.270 145 E C -0.121 176.487 176.600 0.014 0.000 0.927 145 E CA -0.375 56.034 56.400 0.014 0.000 0.799 145 E CB 2.789 32.498 29.700 0.014 0.000 1.172 145 E HN 0.807 nan 8.360 nan 0.000 0.404 146 G N 0.626 109.433 108.800 0.012 0.000 2.512 146 G HA2 0.403 4.348 3.960 -0.026 0.000 0.186 146 G HA3 0.403 4.348 3.960 -0.026 0.000 0.186 146 G C -1.026 173.890 174.900 0.028 0.000 1.189 146 G CA -0.027 45.083 45.100 0.017 0.000 0.994 146 G HN 0.552 nan 8.290 nan 0.000 0.506 147 T N -2.040 112.537 114.554 0.037 0.000 2.896 147 T HA 0.694 5.028 4.350 -0.026 0.000 0.297 147 T C -1.398 173.346 174.700 0.074 0.000 1.108 147 T CA -0.599 61.530 62.100 0.047 0.000 1.004 147 T CB 2.074 70.955 68.868 0.022 0.000 1.159 147 T HN 1.282 nan 8.240 nan 0.000 0.499 148 L N 2.110 123.377 121.223 0.075 0.000 2.329 148 L HA 0.840 5.164 4.340 -0.026 0.000 0.279 148 L C 0.063 176.920 176.870 -0.021 0.000 1.014 148 L CA 0.102 54.963 54.840 0.035 0.000 0.814 148 L CB 1.896 43.957 42.059 0.003 0.000 1.257 148 L HN 1.210 nan 8.230 nan 0.000 0.424 149 T N 1.080 115.608 114.554 -0.044 0.000 2.888 149 T HA 0.693 5.027 4.350 -0.026 0.000 0.288 149 T C 0.924 175.579 174.700 -0.074 0.000 1.063 149 T CA -0.232 61.838 62.100 -0.050 0.000 1.010 149 T CB 1.294 70.141 68.868 -0.034 0.000 1.214 149 T HN 0.727 nan 8.240 nan 0.000 0.533 150 A N -0.159 122.622 122.820 -0.064 0.000 1.978 150 A HA -0.055 4.250 4.320 -0.026 0.000 0.220 150 A C 2.165 179.712 177.584 -0.061 0.000 1.170 150 A CA 2.041 54.037 52.037 -0.067 0.000 0.636 150 A CB -1.059 17.913 19.000 -0.048 0.000 0.810 150 A HN 0.994 nan 8.150 nan 0.000 0.448 151 E N -0.153 120.018 120.200 -0.049 0.000 2.033 151 E HA -0.062 4.272 4.350 -0.026 0.000 0.189 151 E C 0.498 177.071 176.600 -0.045 0.000 0.979 151 E CA 1.193 57.568 56.400 -0.041 0.000 0.802 151 E CB 0.005 29.685 29.700 -0.033 0.000 0.763 151 E HN 0.709 nan 8.360 nan 0.000 0.449 152 K N -1.108 119.264 120.400 -0.046 0.000 2.579 152 K HA 0.328 4.633 4.320 -0.026 0.000 0.284 152 K C -1.418 175.168 176.600 -0.023 0.000 0.990 152 K CA -0.832 55.433 56.287 -0.037 0.000 0.880 152 K CB 1.759 34.235 32.500 -0.040 0.000 1.488 152 K HN -0.231 nan 8.250 nan 0.000 0.425 153 T N 1.500 116.060 114.554 0.010 0.000 2.837 153 T HA 0.392 4.726 4.350 -0.026 0.000 0.285 153 T C -0.857 173.853 174.700 0.018 0.000 0.984 153 T CA -0.263 61.877 62.100 0.066 0.000 1.049 153 T CB 1.241 70.214 68.868 0.175 0.000 0.947 153 T HN 0.517 nan 8.240 nan 0.000 0.472 154 T N 4.169 118.732 114.554 0.015 0.000 2.847 154 T HA 0.489 4.823 4.350 -0.026 0.000 0.291 154 T C -0.361 174.336 174.700 -0.005 0.000 0.998 154 T CA -0.583 61.506 62.100 -0.018 0.000 0.967 154 T CB 0.422 69.272 68.868 -0.030 0.000 0.954 154 T HN 0.325 nan 8.240 nan 0.000 0.441 155 L N 3.107 124.323 121.223 -0.012 0.000 2.309 155 L HA 0.807 5.132 4.340 -0.026 0.000 0.282 155 L C -0.427 176.444 176.870 0.002 0.000 1.036 155 L CA -1.074 53.770 54.840 0.006 0.000 0.806 155 L CB 1.518 43.591 42.059 0.023 0.000 1.220 155 L HN 0.297 nan 8.230 nan 0.000 0.429 156 V N 3.316 123.238 119.914 0.013 0.000 2.656 156 V HA 0.535 4.640 4.120 -0.026 0.000 0.307 156 V C -0.413 175.693 176.094 0.021 0.000 1.051 156 V CA -0.637 61.669 62.300 0.009 0.000 0.893 156 V CB 2.549 34.373 31.823 0.001 0.000 0.999 156 V HN 0.431 nan 8.190 nan 0.000 0.426 157 V N 4.516 124.443 119.914 0.022 0.000 2.531 157 V HA 0.525 4.630 4.120 -0.026 0.000 0.301 157 V C -0.337 175.765 176.094 0.013 0.000 1.034 157 V CA -0.914 61.398 62.300 0.020 0.000 0.865 157 V CB 1.939 33.778 31.823 0.025 0.000 0.995 157 V HN 0.838 nan 8.190 nan 0.000 0.424 158 K N 3.018 123.422 120.400 0.007 0.000 2.207 158 K HA 0.779 5.083 4.320 -0.026 0.000 0.255 158 K C -0.955 175.647 176.600 0.003 0.000 0.941 158 K CA -0.773 55.517 56.287 0.005 0.000 0.825 158 K CB 2.384 34.886 32.500 0.003 0.000 1.119 158 K HN 0.682 nan 8.250 nan 0.000 0.430 159 E N 1.415 121.617 120.200 0.003 0.000 2.334 159 E HA 0.357 4.692 4.350 -0.026 0.000 0.280 159 E C 0.006 176.608 176.600 0.003 0.000 0.899 159 E CA 0.251 56.651 56.400 0.001 0.000 0.813 159 E CB 0.951 30.651 29.700 0.000 0.000 1.318 159 E HN 0.692 nan 8.360 nan 0.000 0.399 160 G N 3.248 112.049 108.800 0.001 0.000 2.583 160 G HA2 -0.385 3.560 3.960 -0.026 0.000 0.292 160 G HA3 -0.385 3.560 3.960 -0.026 0.000 0.292 160 G C 0.896 175.797 174.900 0.002 0.000 1.203 160 G CA 0.785 45.886 45.100 0.002 0.000 0.987 160 G HN 1.153 nan 8.290 nan 0.000 0.554 161 T N -1.305 113.251 114.554 0.003 0.000 3.107 161 T HA 0.496 4.831 4.350 -0.026 0.000 0.249 161 T C 0.752 175.454 174.700 0.004 0.000 1.096 161 T CA 0.804 62.906 62.100 0.003 0.000 1.012 161 T CB 0.256 69.125 68.868 0.003 0.000 0.977 161 T HN 0.909 nan 8.240 nan 0.000 0.527 162 V N 2.156 122.074 119.914 0.006 0.000 2.481 162 V HA 0.448 4.552 4.120 -0.026 0.000 0.286 162 V C 0.108 176.207 176.094 0.007 0.000 1.042 162 V CA -0.494 61.811 62.300 0.009 0.000 0.928 162 V CB 1.428 33.259 31.823 0.013 0.000 0.986 162 V HN 0.367 nan 8.190 nan 0.000 0.462 163 T N 6.070 120.627 114.554 0.005 0.000 2.815 163 T HA 0.498 4.832 4.350 -0.026 0.000 0.289 163 T C -0.649 174.053 174.700 0.002 0.000 1.000 163 T CA -0.265 61.836 62.100 0.002 0.000 0.958 163 T CB 1.177 70.042 68.868 -0.004 0.000 0.944 163 T HN 0.426 nan 8.240 nan 0.000 0.442 164 L N 3.564 124.792 121.223 0.009 0.000 2.275 164 L HA 0.654 4.979 4.340 -0.026 0.000 0.288 164 L C -0.386 176.474 176.870 -0.018 0.000 1.046 164 L CA 0.210 55.056 54.840 0.009 0.000 0.805 164 L CB 1.171 43.262 42.059 0.054 0.000 1.193 164 L HN 0.525 nan 8.230 nan 0.000 0.426 165 S N 4.889 120.548 115.700 -0.068 0.000 2.596 165 S HA 0.406 4.860 4.470 -0.026 0.000 0.318 165 S C -0.691 173.793 174.600 -0.193 0.000 1.097 165 S CA -0.703 57.438 58.200 -0.099 0.000 1.080 165 S CB 1.045 64.188 63.200 -0.095 0.000 0.991 165 S HN 0.549 nan 8.310 nan 0.000 0.471 166 K N 3.641 123.940 120.400 -0.168 0.000 2.264 166 K HA 0.253 4.557 4.320 -0.026 0.000 0.277 166 K C -0.887 175.596 176.600 -0.195 0.000 1.067 166 K CA -0.497 55.636 56.287 -0.257 0.000 0.900 166 K CB 0.263 32.679 32.500 -0.139 0.000 1.124 166 K HN 0.475 nan 8.250 nan 0.000 0.469 167 N N 4.878 123.419 118.700 -0.266 0.000 2.430 167 N HA 0.374 5.098 4.740 -0.026 0.000 0.292 167 N C -0.650 174.770 175.510 -0.149 0.000 1.051 167 N CA -0.288 52.654 53.050 -0.180 0.000 0.917 167 N CB 1.371 39.739 38.487 -0.199 0.000 1.164 167 N HN 0.502 nan 8.380 nan 0.000 0.484 168 I N 0.809 121.339 120.570 -0.067 0.000 2.447 168 I HA 0.166 4.320 4.170 -0.026 0.000 0.287 168 I C 0.715 176.827 176.117 -0.008 0.000 1.023 168 I CA -0.740 60.546 61.300 -0.024 0.000 1.083 168 I CB 1.757 39.772 38.000 0.025 0.000 1.245 168 I HN 0.437 nan 8.210 nan 0.000 0.434 169 S N 5.047 120.741 115.700 -0.009 0.000 2.634 169 S HA 0.186 4.641 4.470 -0.026 0.000 0.261 169 S C 1.158 175.759 174.600 0.001 0.000 1.271 169 S CA -0.402 57.792 58.200 -0.009 0.000 0.985 169 S CB 1.326 64.524 63.200 -0.004 0.000 0.968 169 S HN 0.803 nan 8.310 nan 0.000 0.568 170 K N 0.410 120.802 120.400 -0.013 0.000 2.160 170 K HA -0.145 4.159 4.320 -0.026 0.000 0.206 170 K C 1.854 178.456 176.600 0.003 0.000 1.047 170 K CA 1.779 58.054 56.287 -0.020 0.000 0.930 170 K CB -0.587 31.895 32.500 -0.030 0.000 0.720 170 K HN 0.778 nan 8.250 nan 0.000 0.450 171 S N -1.522 114.185 115.700 0.011 0.000 2.593 171 S HA 0.179 4.634 4.470 -0.026 0.000 0.217 171 S C 1.115 175.734 174.600 0.032 0.000 0.966 171 S CA 0.308 58.520 58.200 0.021 0.000 0.914 171 S CB 0.539 63.750 63.200 0.019 0.000 0.776 171 S HN 0.544 nan 8.310 nan 0.000 0.523 172 G N 0.877 109.699 108.800 0.036 0.000 2.176 172 G HA2 -0.250 3.695 3.960 -0.026 0.000 0.232 172 G HA3 -0.250 3.695 3.960 -0.026 0.000 0.232 172 G C -0.232 174.694 174.900 0.044 0.000 0.986 172 G CA 0.022 45.150 45.100 0.046 0.000 0.643 172 G HN 0.674 nan 8.290 nan 0.000 0.522 173 E N 0.702 120.924 120.200 0.037 0.000 2.324 173 E HA 0.434 4.768 4.350 -0.026 0.000 0.271 173 E C 0.171 176.786 176.600 0.025 0.000 1.028 173 E CA -0.405 56.024 56.400 0.047 0.000 0.890 173 E CB 0.797 30.526 29.700 0.048 0.000 1.004 173 E HN 0.116 nan 8.360 nan 0.000 0.431 174 V N 4.470 124.412 119.914 0.047 0.000 2.439 174 V HA 0.292 4.396 4.120 -0.026 0.000 0.282 174 V C 0.009 176.029 176.094 -0.122 0.000 1.039 174 V CA -0.270 62.008 62.300 -0.037 0.000 0.913 174 V CB 1.253 33.096 31.823 0.033 0.000 0.983 174 V HN 0.782 nan 8.190 nan 0.000 0.460 175 S N 3.926 119.350 115.700 -0.460 0.000 2.595 175 S HA 0.905 5.359 4.470 -0.026 0.000 0.281 175 S C -1.127 172.668 174.600 -1.342 0.000 1.117 175 S CA -0.770 56.773 58.200 -1.096 0.000 0.873 175 S CB 2.166 64.976 63.200 -0.650 0.000 1.108 175 S HN 0.405 nan 8.310 nan 0.000 0.477 176 V N 1.612 120.343 119.914 -1.972 0.000 2.841 176 V HA 0.723 4.827 4.120 -0.026 0.000 0.310 176 V C -0.672 175.047 176.094 -0.625 0.000 1.090 176 V CA -0.719 60.890 62.300 -1.152 0.000 0.930 176 V CB 1.715 32.752 31.823 -1.310 0.000 1.014 176 V HN 1.127 nan 8.190 nan 0.000 0.425 177 E N 3.790 123.786 120.200 -0.340 0.000 2.416 177 E HA 0.840 5.175 4.350 -0.026 0.000 0.273 177 E C -1.660 174.894 176.600 -0.076 0.000 0.935 177 E CA -0.977 55.335 56.400 -0.146 0.000 0.784 177 E CB 3.293 32.920 29.700 -0.123 0.000 1.301 177 E HN 0.524 nan 8.360 nan 0.000 0.454 178 L N 1.314 122.526 121.223 -0.018 0.000 2.431 178 L HA 0.580 4.904 4.340 -0.026 0.000 0.266 178 L C -1.986 174.886 176.870 0.003 0.000 0.978 178 L CA -0.507 54.335 54.840 0.003 0.000 0.822 178 L CB 2.048 44.129 42.059 0.036 0.000 1.310 178 L HN 0.722 nan 8.230 nan 0.000 0.409 179 N N 2.355 121.055 118.700 0.001 0.000 2.310 179 N HA 0.461 5.185 4.740 -0.026 0.000 0.292 179 N C -2.025 173.487 175.510 0.004 0.000 1.049 179 N CA -0.791 52.260 53.050 0.001 0.000 0.849 179 N CB 1.954 40.437 38.487 -0.007 0.000 1.532 179 N HN 0.444 nan 8.380 nan 0.000 0.479 180 D N 0.094 120.497 120.400 0.005 0.000 2.629 180 D HA 0.227 4.851 4.640 -0.026 0.000 0.250 180 D C 0.326 176.628 176.300 0.003 0.000 1.126 180 D CA -0.570 53.433 54.000 0.005 0.000 0.852 180 D CB 1.459 42.263 40.800 0.008 0.000 1.335 180 D HN 0.587 nan 8.370 nan 0.000 0.518 181 T N 0.136 114.692 114.554 0.002 0.000 3.129 181 T HA 0.043 4.378 4.350 -0.026 0.000 0.251 181 T C 0.652 175.353 174.700 0.001 0.000 1.117 181 T CA -0.426 61.674 62.100 0.001 0.000 1.034 181 T CB -0.052 68.816 68.868 0.000 0.000 0.968 181 T HN 0.224 nan 8.240 nan 0.000 0.526 182 D N 3.479 123.880 120.400 0.002 0.000 2.586 182 D HA -0.022 4.603 4.640 -0.026 0.000 0.234 182 D C 0.395 176.696 176.300 0.001 0.000 1.132 182 D CA 0.374 54.376 54.000 0.002 0.000 0.860 182 D CB 0.632 41.433 40.800 0.003 0.000 1.159 182 D HN 0.491 nan 8.370 nan 0.000 0.490 183 S N 1.738 117.438 115.700 0.001 0.000 2.835 183 S HA 0.361 4.815 4.470 -0.026 0.000 0.194 183 S C -0.203 174.397 174.600 0.000 0.000 1.364 183 S CA -0.799 57.402 58.200 0.000 0.000 1.167 183 S CB 0.088 63.288 63.200 0.000 0.000 1.223 183 S HN 0.239 nan 8.310 nan 0.000 0.512 184 S N 0.795 116.495 115.700 0.000 0.000 2.706 184 S HA 0.606 5.061 4.470 -0.026 0.000 0.270 184 S C 0.779 175.379 174.600 -0.000 0.000 1.163 184 S CA -0.073 58.127 58.200 0.000 0.000 1.042 184 S CB 0.874 64.075 63.200 0.000 0.000 1.079 184 S HN 0.722 nan 8.310 nan 0.000 0.474 185 A N 4.423 127.242 122.820 -0.001 0.000 1.978 185 A HA 0.158 4.463 4.320 -0.026 0.000 0.220 185 A C 2.297 179.880 177.584 -0.002 0.000 1.170 185 A CA 1.970 54.005 52.037 -0.002 0.000 0.636 185 A CB -1.088 17.911 19.000 -0.003 0.000 0.810 185 A HN 1.442 nan 8.150 nan 0.000 0.448 186 A N -0.633 122.187 122.820 -0.001 0.000 1.940 186 A HA -0.098 4.207 4.320 -0.026 0.000 0.219 186 A C 2.227 179.811 177.584 -0.000 0.000 1.176 186 A CA 2.585 54.621 52.037 -0.001 0.000 0.631 186 A CB -0.748 18.252 19.000 -0.000 0.000 0.814 186 A HN 0.886 nan 8.150 nan 0.000 0.446 187 T N -4.439 110.115 114.554 0.001 0.000 2.986 187 T HA 0.238 4.573 4.350 -0.026 0.000 0.264 187 T C 0.585 175.287 174.700 0.003 0.000 0.964 187 T CA 0.131 62.232 62.100 0.002 0.000 0.895 187 T CB -0.196 68.673 68.868 0.003 0.000 1.163 187 T HN 0.323 nan 8.240 nan 0.000 0.517 188 K N 2.144 122.545 120.400 0.002 0.000 2.451 188 K HA 0.187 4.491 4.320 -0.026 0.000 0.280 188 K C -0.838 175.765 176.600 0.004 0.000 1.020 188 K CA -0.134 56.155 56.287 0.003 0.000 1.008 188 K CB 0.387 32.888 32.500 0.002 0.000 0.917 188 K HN -0.036 nan 8.250 nan 0.000 0.478 189 K N 2.278 122.683 120.400 0.008 0.000 2.205 189 K HA 0.207 4.511 4.320 -0.026 0.000 0.279 189 K C -0.406 176.202 176.600 0.013 0.000 1.027 189 K CA -0.258 56.036 56.287 0.012 0.000 0.932 189 K CB 1.746 34.258 32.500 0.020 0.000 1.032 189 K HN 0.751 nan 8.250 nan 0.000 0.466 190 T N -1.342 113.220 114.554 0.013 0.000 2.907 190 T HA 0.906 5.240 4.350 -0.026 0.000 0.290 190 T C -0.884 173.834 174.700 0.029 0.000 1.066 190 T CA -1.099 61.011 62.100 0.017 0.000 1.012 190 T CB 1.986 70.860 68.868 0.010 0.000 1.184 190 T HN 0.459 nan 8.240 nan 0.000 0.522 191 A N 0.154 122.999 122.820 0.042 0.000 2.594 191 A HA 0.922 5.226 4.320 -0.026 0.000 0.295 191 A C -0.939 176.696 177.584 0.085 0.000 1.071 191 A CA -0.733 51.345 52.037 0.069 0.000 0.685 191 A CB 1.288 20.346 19.000 0.096 0.000 1.285 191 A HN 1.675 nan 8.150 nan 0.000 0.405 192 A N 1.143 124.027 122.820 0.106 0.000 2.355 192 A HA 0.692 4.997 4.320 -0.026 0.000 0.317 192 A C -0.898 176.807 177.584 0.202 0.000 1.094 192 A CA -0.360 51.750 52.037 0.123 0.000 0.764 192 A CB 0.913 19.951 19.000 0.063 0.000 1.230 192 A HN 1.324 nan 8.150 nan 0.000 0.448 193 W N 4.270 125.572 121.300 0.003 0.000 2.361 193 W HA 0.361 5.034 4.660 0.022 0.000 0.309 193 W C -1.018 175.507 176.519 0.010 0.000 1.122 193 W CA -0.513 56.833 57.345 0.001 0.000 1.208 193 W CB 1.183 30.625 29.460 -0.030 0.000 1.246 193 W HN 0.725 nan 8.180 nan 0.000 0.490 194 N N 3.418 121.660 118.700 -0.763 0.000 2.501 194 N HA 0.028 4.753 4.740 -0.026 0.000 0.245 194 N C 0.808 175.692 175.510 -1.044 0.000 0.974 194 N CA 0.152 52.811 53.050 -0.651 0.000 0.941 194 N CB 1.488 39.752 38.487 -0.371 0.000 1.122 194 N HN 0.428 nan 8.380 nan 0.000 0.507 195 S N 1.524 116.820 115.700 -0.673 0.000 2.453 195 S HA -0.013 4.442 4.470 -0.026 0.000 0.231 195 S C 1.817 176.303 174.600 -0.190 0.000 1.005 195 S CA 0.794 58.795 58.200 -0.332 0.000 0.949 195 S CB -0.216 63.032 63.200 0.081 0.000 0.774 195 S HN 0.501 nan 8.310 nan 0.000 0.510 196 G N 1.899 110.587 108.800 -0.187 0.000 2.408 196 G HA2 -0.070 3.874 3.960 -0.026 0.000 0.217 196 G HA3 -0.070 3.874 3.960 -0.026 0.000 0.217 196 G C 1.470 176.299 174.900 -0.119 0.000 1.150 196 G CA 1.285 46.319 45.100 -0.111 0.000 0.776 196 G HN 0.726 nan 8.290 nan 0.000 0.542 197 T N -3.664 110.773 114.554 -0.194 0.000 3.085 197 T HA 0.386 4.721 4.350 -0.026 0.000 0.264 197 T C 1.026 175.616 174.700 -0.184 0.000 1.019 197 T CA 0.843 62.853 62.100 -0.150 0.000 0.910 197 T CB 0.223 69.012 68.868 -0.133 0.000 1.059 197 T HN 0.293 nan 8.240 nan 0.000 0.542 198 S N 1.006 116.510 115.700 -0.326 0.000 3.559 198 S HA -0.147 4.308 4.470 -0.026 0.000 0.369 198 S C -0.057 174.354 174.600 -0.315 0.000 0.987 198 S CA 0.921 58.925 58.200 -0.325 0.000 1.187 198 S CB -1.775 61.510 63.200 0.142 0.000 0.914 198 S HN 0.833 nan 8.310 nan 0.000 0.480 199 T N 2.011 116.178 114.554 -0.645 0.000 2.824 199 T HA 0.567 4.902 4.350 -0.026 0.000 0.282 199 T C -0.603 174.050 174.700 -0.079 0.000 0.993 199 T CA -0.528 61.479 62.100 -0.156 0.000 0.967 199 T CB 1.526 70.339 68.868 -0.091 0.000 0.960 199 T HN 0.323 nan 8.240 nan 0.000 0.441 200 L N 3.793 125.246 121.223 0.383 0.000 2.257 200 L HA 0.494 4.819 4.340 -0.026 0.000 0.290 200 L C -0.099 176.929 176.870 0.263 0.000 1.044 200 L CA 0.151 55.253 54.840 0.436 0.000 0.810 200 L CB 0.812 43.202 42.059 0.551 0.000 1.193 200 L HN 0.595 nan 8.230 nan 0.000 0.425 201 T N 6.554 121.217 114.554 0.181 0.000 2.744 201 T HA 0.507 4.842 4.350 -0.026 0.000 0.291 201 T C 0.194 174.955 174.700 0.101 0.000 0.957 201 T CA -0.144 62.043 62.100 0.146 0.000 1.002 201 T CB 0.340 69.267 68.868 0.098 0.000 0.919 201 T HN 0.371 nan 8.240 nan 0.000 0.468 202 I N 2.883 123.512 120.570 0.098 0.000 2.440 202 I HA 0.340 4.494 4.170 -0.026 0.000 0.294 202 I C 0.577 176.692 176.117 -0.003 0.000 0.995 202 I CA -0.412 60.925 61.300 0.060 0.000 1.306 202 I CB 1.372 39.418 38.000 0.078 0.000 1.407 202 I HN 0.473 nan 8.210 nan 0.000 0.501 203 T N 5.193 119.738 114.554 -0.015 0.000 2.863 203 T HA 0.593 4.927 4.350 -0.026 0.000 0.285 203 T C -0.666 174.021 174.700 -0.021 0.000 1.009 203 T CA -0.464 61.609 62.100 -0.046 0.000 0.989 203 T CB 2.143 70.979 68.868 -0.054 0.000 1.004 203 T HN 0.217 nan 8.240 nan 0.000 0.455 204 V N 3.639 123.538 119.914 -0.025 0.000 2.623 204 V HA 0.471 4.576 4.120 -0.026 0.000 0.304 204 V C 0.218 176.302 176.094 -0.017 0.000 1.054 204 V CA -1.030 61.263 62.300 -0.013 0.000 0.882 204 V CB 1.565 33.386 31.823 -0.003 0.000 1.002 204 V HN 0.999 nan 8.190 nan 0.000 0.424 205 N N 3.322 122.014 118.700 -0.013 0.000 2.705 205 N HA -0.231 4.494 4.740 -0.026 0.000 0.255 205 N C 0.594 176.092 175.510 -0.019 0.000 1.008 205 N CA 1.187 54.230 53.050 -0.013 0.000 0.742 205 N CB -0.865 37.616 38.487 -0.008 0.000 0.906 205 N HN 1.013 nan 8.380 nan 0.000 0.541 206 S N -2.386 113.298 115.700 -0.026 0.000 3.382 206 S HA -0.247 4.207 4.470 -0.026 0.000 0.293 206 S C -0.242 174.329 174.600 -0.049 0.000 1.262 206 S CA 1.417 59.597 58.200 -0.033 0.000 0.969 206 S CB -0.874 62.312 63.200 -0.023 0.000 1.136 206 S HN 0.715 nan 8.310 nan 0.000 0.635 207 K N 0.981 121.347 120.400 -0.058 0.000 2.426 207 K HA 0.366 4.671 4.320 -0.026 0.000 0.254 207 K C -0.480 176.037 176.600 -0.138 0.000 0.936 207 K CA -0.781 55.454 56.287 -0.086 0.000 0.801 207 K CB 1.583 34.052 32.500 -0.052 0.000 1.139 207 K HN 0.076 nan 8.250 nan 0.000 0.424 208 K N 1.254 121.494 120.400 -0.268 0.000 2.484 208 K HA -0.046 4.258 4.320 -0.026 0.000 0.280 208 K C 1.071 177.483 176.600 -0.314 0.000 1.013 208 K CA 0.425 56.440 56.287 -0.453 0.000 1.029 208 K CB 0.494 32.354 32.500 -1.068 0.000 0.902 208 K HN 0.742 nan 8.250 nan 0.000 0.481 209 T N -0.058 114.436 114.554 -0.100 0.000 3.038 209 T HA 0.034 4.368 4.350 -0.026 0.000 0.244 209 T C 0.158 175.023 174.700 0.276 0.000 1.016 209 T CA -0.068 62.084 62.100 0.086 0.000 1.098 209 T CB 0.131 69.030 68.868 0.051 0.000 0.954 209 T HN 0.656 nan 8.240 nan 0.000 0.469 210 K N 0.145 120.725 120.400 0.301 0.000 2.597 210 K HA 0.557 4.862 4.320 -0.026 0.000 0.282 210 K C -2.486 174.306 176.600 0.320 0.000 0.975 210 K CA -0.863 55.612 56.287 0.314 0.000 0.867 210 K CB 1.403 33.990 32.500 0.146 0.000 1.465 210 K HN -0.203 nan 8.250 nan 0.000 0.417 211 D N 1.700 122.234 120.400 0.224 0.000 2.303 211 D HA 0.352 4.977 4.640 -0.026 0.000 0.236 211 D C -1.017 175.346 176.300 0.105 0.000 1.068 211 D CA -0.389 53.712 54.000 0.169 0.000 0.830 211 D CB 1.300 42.153 40.800 0.087 0.000 1.109 211 D HN 0.295 nan 8.370 nan 0.000 0.496 212 L N 2.855 124.172 121.223 0.157 0.000 2.262 212 L HA 0.297 4.622 4.340 -0.026 0.000 0.288 212 L C -0.302 176.672 176.870 0.173 0.000 1.035 212 L CA -0.649 54.260 54.840 0.114 0.000 0.820 212 L CB 1.470 43.661 42.059 0.219 0.000 1.204 212 L HN 0.109 nan 8.230 nan 0.000 0.424 213 V N 4.289 124.214 119.914 0.018 0.000 2.407 213 V HA 0.326 4.430 4.120 -0.026 0.000 0.278 213 V C -0.267 175.812 176.094 -0.025 0.000 1.037 213 V CA -0.397 61.956 62.300 0.088 0.000 0.900 213 V CB 0.958 32.798 31.823 0.028 0.000 0.983 213 V HN 0.354 nan 8.190 nan 0.000 0.459 214 F N 3.685 123.751 119.950 0.194 0.000 2.334 214 F HA 0.358 4.861 4.527 -0.039 0.000 0.365 214 F C 1.208 177.100 175.800 0.153 0.000 1.124 214 F CA -0.544 57.575 58.000 0.198 0.000 1.166 214 F CB 0.954 40.129 39.000 0.292 0.000 1.355 214 F HN 0.592 nan 8.300 nan 0.000 0.532 215 T N -1.653 112.998 114.554 0.161 0.000 2.828 215 T HA 0.132 4.466 4.350 -0.026 0.000 0.290 215 T C 1.357 176.132 174.700 0.125 0.000 1.019 215 T CA -0.150 62.019 62.100 0.115 0.000 1.031 215 T CB 1.314 70.214 68.868 0.054 0.000 1.001 215 T HN 0.516 nan 8.240 nan 0.000 0.531 216 S N 0.035 115.790 115.700 0.092 0.000 2.515 216 S HA -0.031 4.423 4.470 -0.026 0.000 0.231 216 S C 1.824 176.459 174.600 0.058 0.000 0.987 216 S CA 0.404 58.652 58.200 0.080 0.000 0.936 216 S CB -0.701 62.537 63.200 0.062 0.000 0.766 216 S HN 0.637 nan 8.310 nan 0.000 0.528 217 S N 2.100 117.828 115.700 0.047 0.000 2.603 217 S HA 0.121 4.575 4.470 -0.026 0.000 0.229 217 S C 0.550 175.169 174.600 0.031 0.000 0.972 217 S CA 0.278 58.495 58.200 0.030 0.000 0.935 217 S CB -0.728 62.483 63.200 0.019 0.000 0.769 217 S HN 0.659 nan 8.310 nan 0.000 0.536 218 N N 1.732 120.468 118.700 0.059 0.000 2.740 218 N HA -0.136 4.589 4.740 -0.026 0.000 0.248 218 N C -0.237 175.301 175.510 0.046 0.000 1.062 218 N CA 1.111 54.201 53.050 0.067 0.000 0.704 218 N CB -1.450 37.058 38.487 0.036 0.000 0.968 218 N HN 0.647 nan 8.380 nan 0.000 0.547 219 T N -2.575 112.007 114.554 0.047 0.000 2.949 219 T HA 0.801 5.135 4.350 -0.026 0.000 0.287 219 T C 0.395 175.084 174.700 -0.019 0.000 1.034 219 T CA -0.906 61.217 62.100 0.038 0.000 1.018 219 T CB 1.961 70.842 68.868 0.022 0.000 1.135 219 T HN 0.139 nan 8.240 nan 0.000 0.532 220 I N 1.758 122.290 120.570 -0.063 0.000 2.465 220 I HA 0.496 4.650 4.170 -0.026 0.000 0.291 220 I C 0.285 176.303 176.117 -0.166 0.000 1.014 220 I CA -0.836 60.300 61.300 -0.274 0.000 1.093 220 I CB 2.394 40.147 38.000 -0.412 0.000 1.267 220 I HN 0.990 nan 8.210 nan 0.000 0.431 221 T N 2.764 117.217 114.554 -0.168 0.000 2.912 221 T HA 0.732 5.067 4.350 -0.026 0.000 0.288 221 T C -0.901 173.741 174.700 -0.096 0.000 1.030 221 T CA -0.835 61.206 62.100 -0.099 0.000 1.020 221 T CB 2.251 71.082 68.868 -0.060 0.000 1.056 221 T HN 0.334 nan 8.240 nan 0.000 0.480 222 V N 1.521 121.396 119.914 -0.066 0.000 2.656 222 V HA 0.710 4.815 4.120 -0.026 0.000 0.307 222 V C -1.305 174.766 176.094 -0.038 0.000 1.051 222 V CA -0.522 61.752 62.300 -0.043 0.000 0.893 222 V CB 1.711 33.512 31.823 -0.038 0.000 0.999 222 V HN 1.159 nan 8.190 nan 0.000 0.426 223 Q N 4.080 123.858 119.800 -0.037 0.000 2.289 223 Q HA 0.494 4.819 4.340 -0.026 0.000 0.270 223 Q C -1.489 174.470 176.000 -0.069 0.000 1.038 223 Q CA -0.834 54.928 55.803 -0.068 0.000 0.812 223 Q CB 2.245 30.919 28.738 -0.107 0.000 1.300 223 Q HN 0.750 nan 8.270 nan 0.000 0.427 224 Q N 1.813 121.578 119.800 -0.057 0.000 2.260 224 Q HA 0.277 4.601 4.340 -0.026 0.000 0.242 224 Q C -0.917 175.033 176.000 -0.084 0.000 0.932 224 Q CA 0.001 55.803 55.803 -0.001 0.000 0.891 224 Q CB 0.648 29.399 28.738 0.022 0.000 1.222 224 Q HN 0.529 nan 8.270 nan 0.000 0.453 225 Y N 0.757 121.059 120.300 0.003 0.000 2.326 225 Y HA 0.037 4.568 4.550 -0.030 0.000 0.324 225 Y C 0.911 176.812 175.900 0.001 0.000 1.291 225 Y CA -0.527 57.574 58.100 0.002 0.000 1.348 225 Y CB 0.553 39.015 38.460 0.004 0.000 1.294 225 Y HN 0.603 nan 8.280 nan 0.000 0.525 226 D N -1.003 119.494 120.400 0.160 0.000 2.352 226 D HA -0.060 4.564 4.640 -0.026 0.000 0.238 226 D C 1.120 177.477 176.300 0.096 0.000 1.286 226 D CA 0.322 54.379 54.000 0.095 0.000 0.923 226 D CB 0.323 41.163 40.800 0.067 0.000 1.146 226 D HN 0.495 nan 8.370 nan 0.000 0.471 227 S N -0.350 115.385 115.700 0.057 0.000 2.469 227 S HA -0.198 4.256 4.470 -0.026 0.000 0.238 227 S C 0.940 175.560 174.600 0.032 0.000 0.998 227 S CA 0.922 59.146 58.200 0.041 0.000 0.957 227 S CB -0.834 62.382 63.200 0.026 0.000 0.764 227 S HN 0.588 nan 8.310 nan 0.000 0.514 228 N N 1.143 119.865 118.700 0.038 0.000 2.422 228 N HA 0.337 5.061 4.740 -0.026 0.000 0.181 228 N C 1.177 176.694 175.510 0.012 0.000 1.080 228 N CA 0.414 53.478 53.050 0.023 0.000 0.893 228 N CB -0.089 38.414 38.487 0.026 0.000 0.973 228 N HN 0.541 nan 8.380 nan 0.000 0.456 229 G N 0.453 109.272 108.800 0.032 0.000 2.153 229 G HA2 -0.310 3.635 3.960 -0.026 0.000 0.252 229 G HA3 -0.310 3.635 3.960 -0.026 0.000 0.252 229 G C 0.790 175.673 174.900 -0.028 0.000 0.994 229 G CA 1.076 46.143 45.100 -0.056 0.000 0.698 229 G HN 0.493 nan 8.290 nan 0.000 0.521 230 T N -3.768 110.853 114.554 0.111 0.000 3.043 230 T HA 0.625 4.959 4.350 -0.026 0.000 0.272 230 T C 0.496 175.302 174.700 0.176 0.000 0.990 230 T CA 0.841 63.009 62.100 0.113 0.000 0.897 230 T CB 0.988 69.887 68.868 0.052 0.000 1.111 230 T HN 0.699 nan 8.240 nan 0.000 0.529 231 S N 0.684 116.521 115.700 0.229 0.000 2.536 231 S HA 0.620 5.074 4.470 -0.026 0.000 0.271 231 S C -0.699 173.913 174.600 0.020 0.000 1.134 231 S CA -0.877 57.395 58.200 0.120 0.000 0.897 231 S CB 1.730 64.959 63.200 0.049 0.000 1.094 231 S HN 0.320 nan 8.310 nan 0.000 0.473 232 L N 2.753 123.852 121.223 -0.206 0.000 2.461 232 L HA 0.330 4.654 4.340 -0.026 0.000 0.272 232 L C 0.759 177.530 176.870 -0.165 0.000 1.197 232 L CA 0.182 54.795 54.840 -0.378 0.000 0.836 232 L CB 0.282 42.111 42.059 -0.383 0.000 1.105 232 L HN 0.764 nan 8.230 nan 0.000 0.477 233 E N 1.158 121.272 120.200 -0.143 0.000 2.378 233 E HA 0.715 5.049 4.350 -0.026 0.000 0.265 233 E C 0.209 176.766 176.600 -0.071 0.000 0.932 233 E CA -0.481 55.875 56.400 -0.073 0.000 0.795 233 E CB 1.704 31.383 29.700 -0.035 0.000 1.296 233 E HN 0.674 nan 8.360 nan 0.000 0.438 234 G N 1.108 109.880 108.800 -0.047 0.000 2.575 234 G HA2 -0.220 3.725 3.960 -0.026 0.000 0.267 234 G HA3 -0.220 3.725 3.960 -0.026 0.000 0.267 234 G C -0.256 174.615 174.900 -0.048 0.000 1.264 234 G CA 0.145 45.221 45.100 -0.041 0.000 0.935 234 G HN 1.419 nan 8.290 nan 0.000 0.568 235 S N -0.945 114.729 115.700 -0.044 0.000 2.548 235 S HA 0.853 5.308 4.470 -0.026 0.000 0.286 235 S C 0.039 174.612 174.600 -0.045 0.000 1.098 235 S CA 0.471 58.644 58.200 -0.044 0.000 0.930 235 S CB 1.854 65.034 63.200 -0.033 0.000 1.070 235 S HN 2.421 nan 8.310 nan 0.000 0.480 236 A N 1.615 124.406 122.820 -0.048 0.000 2.511 236 A HA 0.554 4.858 4.320 -0.026 0.000 0.242 236 A C -0.151 177.411 177.584 -0.037 0.000 1.069 236 A CA -0.330 51.679 52.037 -0.046 0.000 0.763 236 A CB -0.216 18.756 19.000 -0.046 0.000 1.001 236 A HN 1.032 nan 8.150 nan 0.000 0.498 237 V N 3.168 123.060 119.914 -0.037 0.000 2.448 237 V HA 0.256 4.361 4.120 -0.026 0.000 0.295 237 V C 0.341 176.414 176.094 -0.035 0.000 1.025 237 V CA -0.637 61.645 62.300 -0.032 0.000 0.859 237 V CB 1.508 33.313 31.823 -0.030 0.000 0.988 237 V HN 1.033 nan 8.190 nan 0.000 0.431 238 E N 4.278 124.463 120.200 -0.026 0.000 2.344 238 E HA 0.284 4.618 4.350 -0.026 0.000 0.270 238 E C -0.550 176.039 176.600 -0.018 0.000 1.021 238 E CA -0.382 56.005 56.400 -0.021 0.000 0.887 238 E CB 0.769 30.467 29.700 -0.004 0.000 0.997 238 E HN 0.576 nan 8.360 nan 0.000 0.429 239 I N 4.041 124.593 120.570 -0.031 0.000 2.496 239 I HA -0.033 4.122 4.170 -0.026 0.000 0.285 239 I C 1.416 177.556 176.117 0.039 0.000 1.080 239 I CA 0.395 61.664 61.300 -0.052 0.000 1.404 239 I CB 1.048 38.961 38.000 -0.146 0.000 1.403 239 I HN 0.705 nan 8.210 nan 0.000 0.539 240 T N 1.996 116.566 114.554 0.026 0.000 3.004 240 T HA 0.242 4.577 4.350 -0.026 0.000 0.266 240 T C 0.095 174.894 174.700 0.166 0.000 0.986 240 T CA -0.355 61.821 62.100 0.127 0.000 0.902 240 T CB 0.183 69.090 68.868 0.065 0.000 1.118 240 T HN 0.676 nan 8.240 nan 0.000 0.522 241 K N -0.171 120.214 120.400 -0.025 0.000 2.575 241 K HA 0.550 4.854 4.320 -0.026 0.000 0.279 241 K C 0.093 176.524 176.600 -0.282 0.000 0.969 241 K CA -1.006 55.256 56.287 -0.042 0.000 0.868 241 K CB 1.279 33.784 32.500 0.007 0.000 1.457 241 K HN -0.101 nan 8.250 nan 0.000 0.426 242 L N 1.622 122.726 121.223 -0.198 0.000 2.079 242 L HA -0.192 4.133 4.340 -0.026 0.000 0.210 242 L C 1.811 178.588 176.870 -0.156 0.000 1.081 242 L CA 2.599 57.304 54.840 -0.224 0.000 0.752 242 L CB -0.714 41.308 42.059 -0.062 0.000 0.896 242 L HN 0.976 nan 8.230 nan 0.000 0.433 243 D N -1.118 119.224 120.400 -0.095 0.000 2.218 243 D HA -0.245 4.379 4.640 -0.026 0.000 0.204 243 D C 1.691 177.944 176.300 -0.078 0.000 0.976 243 D CA 1.578 55.538 54.000 -0.067 0.000 0.853 243 D CB -0.429 40.347 40.800 -0.039 0.000 0.939 243 D HN 0.587 nan 8.370 nan 0.000 0.481 244 E N -0.066 120.069 120.200 -0.109 0.000 2.158 244 E HA 0.026 4.361 4.350 -0.026 0.000 0.191 244 E C 2.331 178.861 176.600 -0.117 0.000 0.982 244 E CA 0.369 56.708 56.400 -0.103 0.000 0.823 244 E CB 0.030 29.666 29.700 -0.107 0.000 0.766 244 E HN 0.378 nan 8.360 nan 0.000 0.468 245 I N 1.355 121.823 120.570 -0.171 0.000 2.202 245 I HA -0.271 3.884 4.170 -0.026 0.000 0.242 245 I C 2.216 178.291 176.117 -0.069 0.000 1.091 245 I CA 1.172 62.389 61.300 -0.137 0.000 1.368 245 I CB -0.241 37.650 38.000 -0.181 0.000 1.058 245 I HN 0.010 nan 8.210 nan 0.000 0.410 246 K N 0.936 121.297 120.400 -0.066 0.000 2.057 246 K HA -0.165 4.139 4.320 -0.026 0.000 0.207 246 K C 1.785 178.370 176.600 -0.025 0.000 1.049 246 K CA 1.722 57.989 56.287 -0.035 0.000 0.931 246 K CB -0.433 32.048 32.500 -0.031 0.000 0.714 246 K HN 0.447 nan 8.250 nan 0.000 0.440 247 N N 0.816 119.496 118.700 -0.032 0.000 2.149 247 N HA -0.172 4.553 4.740 -0.026 0.000 0.188 247 N C 1.816 177.318 175.510 -0.012 0.000 1.019 247 N CA 0.851 53.888 53.050 -0.021 0.000 0.857 247 N CB -0.135 38.337 38.487 -0.026 0.000 0.997 247 N HN 0.192 nan 8.380 nan 0.000 0.426 248 A N 0.760 123.570 122.820 -0.016 0.000 2.067 248 A HA -0.017 4.287 4.320 -0.026 0.000 0.219 248 A C 1.864 179.459 177.584 0.018 0.000 1.158 248 A CA 0.868 52.905 52.037 0.001 0.000 0.661 248 A CB -0.297 18.700 19.000 -0.005 0.000 0.801 248 A HN 0.214 nan 8.150 nan 0.000 0.452 249 L N -1.032 120.199 121.223 0.013 0.000 2.592 249 L HA 0.089 4.414 4.340 -0.026 0.000 0.227 249 L C 0.868 177.747 176.870 0.015 0.000 1.127 249 L CA -0.071 54.781 54.840 0.021 0.000 0.884 249 L CB -0.151 41.919 42.059 0.019 0.000 1.065 249 L HN 0.227 nan 8.230 nan 0.000 0.457 250 K N 0.000 120.406 120.400 0.009 0.000 2.780 250 K HA 0.000 4.304 4.320 -0.026 0.000 0.191 250 K CA 0.000 56.291 56.287 0.007 0.000 0.838 250 K CB 0.000 32.502 32.500 0.003 0.000 1.064 250 K HN 0.000 nan 8.250 nan 0.000 0.543