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 3mx6_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMIKIHTEK DFIKMRAAGK LAAETLDFIT DHVKPNVTTN SLNDLCHNFI DATA SEQUENCE TSHNAIPAPL NYKGFPKSIC TSINHVVCHG IPNDKPLKNG DIVNIDVTVI DATA SEQUENCE LDGWYGDTSR MYYVGDVAIK PKRLIQVTYD AMMKGIEVVR PGAKLGDIGY DATA SEQUENCE AIQSYAEKHN YSVVRDYTGH GIGRVFHDKP SILNYGRNGT GLTLKEGMFF DATA SEQUENCE TVEPMINAGN YDTILSKLDG WTVTTRDKSL SAQFEHTIGV TKDGFEIFTL DATA SEQUENCE SPKKLDYPPY 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 4.239 3.960 0.465 0.000 0.244 -1 G C 0.000 174.905 174.900 0.008 0.000 0.946 -1 G CA 0.000 45.103 45.100 0.004 0.000 0.502 0 S N -1.390 114.318 115.700 0.013 0.000 2.596 0 S HA 0.681 5.430 4.470 0.465 0.000 0.270 0 S C -0.471 174.138 174.600 0.015 0.000 1.155 0 S CA -0.501 57.707 58.200 0.015 0.000 0.827 0 S CB 1.690 64.902 63.200 0.021 0.000 1.130 0 S HN 1.028 nan 8.310 nan 0.000 0.467 1 M N 1.759 121.367 119.600 0.012 0.000 2.239 1 M HA 0.365 5.124 4.480 0.465 0.000 0.348 1 M C -0.980 175.328 176.300 0.013 0.000 1.239 1 M CA -0.279 55.025 55.300 0.007 0.000 1.114 1 M CB -0.019 32.580 32.600 -0.001 0.000 1.641 1 M HN 0.669 nan 8.290 nan 0.000 0.453 2 I N 6.229 126.807 120.570 0.013 0.000 2.471 2 I HA 0.075 4.524 4.170 0.465 0.000 0.286 2 I C 0.150 176.260 176.117 -0.012 0.000 1.079 2 I CA -0.393 60.921 61.300 0.024 0.000 1.398 2 I CB 0.431 38.451 38.000 0.034 0.000 1.403 2 I HN 0.494 nan 8.210 nan 0.000 0.530 3 K N 7.134 127.518 120.400 -0.027 0.000 2.322 3 K HA 0.396 4.995 4.320 0.465 0.000 0.283 3 K C -0.397 176.018 176.600 -0.309 0.000 1.042 3 K CA -0.382 55.795 56.287 -0.185 0.000 0.958 3 K CB 1.043 33.413 32.500 -0.218 0.000 0.984 3 K HN 0.395 nan 8.250 nan 0.000 0.473 4 I N 4.244 124.619 120.570 -0.325 0.000 2.339 4 I HA 0.201 4.650 4.170 0.465 0.000 0.290 4 I C 0.156 176.058 176.117 -0.359 0.000 0.994 4 I CA -0.645 60.506 61.300 -0.248 0.000 1.191 4 I CB 0.625 38.578 38.000 -0.077 0.000 1.343 4 I HN 0.498 nan 8.210 nan 0.000 0.458 5 H N 2.612 121.595 119.070 -0.145 0.000 2.533 5 H HA 0.608 5.443 4.556 0.465 0.000 0.343 5 H C 0.516 175.935 175.328 0.152 0.000 1.160 5 H CA -0.459 55.537 56.048 -0.087 0.000 1.218 5 H CB 1.627 31.079 29.762 -0.517 0.000 1.566 5 H HN 0.617 nan 8.280 nan 0.000 0.522 6 T N -1.861 112.886 114.554 0.322 0.000 2.922 6 T HA 0.142 4.771 4.350 0.465 0.000 0.281 6 T C 1.248 176.170 174.700 0.371 0.000 1.005 6 T CA -0.841 61.425 62.100 0.275 0.000 0.982 6 T CB 1.539 70.491 68.868 0.140 0.000 1.158 6 T HN 0.633 nan 8.240 nan 0.000 0.566 7 E N 0.979 121.263 120.200 0.139 0.000 2.147 7 E HA -0.249 4.380 4.350 0.465 0.000 0.199 7 E C 1.969 178.657 176.600 0.147 0.000 1.005 7 E CA 2.183 58.621 56.400 0.063 0.000 0.810 7 E CB -0.461 29.195 29.700 -0.073 0.000 0.736 7 E HN 0.785 nan 8.360 nan 0.000 0.460 8 K N -0.255 120.207 120.400 0.104 0.000 2.152 8 K HA -0.173 4.426 4.320 0.465 0.000 0.206 8 K C 1.220 177.796 176.600 -0.040 0.000 1.048 8 K CA 1.667 57.979 56.287 0.040 0.000 0.933 8 K CB -0.169 32.361 32.500 0.049 0.000 0.721 8 K HN 0.074 nan 8.250 nan 0.000 0.447 9 D N 0.389 120.795 120.400 0.011 0.000 2.194 9 D HA -0.033 4.886 4.640 0.465 0.000 0.204 9 D C 1.729 177.830 176.300 -0.332 0.000 0.964 9 D CA 0.705 54.514 54.000 -0.318 0.000 0.846 9 D CB -0.245 40.542 40.800 -0.022 0.000 0.962 9 D HN 0.157 nan 8.370 nan 0.000 0.490 10 F N 1.192 121.087 119.950 -0.092 0.000 2.134 10 F HA -0.071 4.736 4.527 0.466 0.000 0.299 10 F C 2.351 177.964 175.800 -0.313 0.000 1.097 10 F CA 0.541 58.461 58.000 -0.134 0.000 1.264 10 F CB -0.525 38.564 39.000 0.149 0.000 1.001 10 F HN -0.082 nan 8.300 nan 0.000 0.479 11 I N -0.217 120.328 120.570 -0.040 0.000 2.163 11 I HA -0.335 4.114 4.170 0.465 0.000 0.243 11 I C 2.433 178.376 176.117 -0.289 0.000 1.085 11 I CA 1.335 62.562 61.300 -0.122 0.000 1.347 11 I CB -0.422 37.529 38.000 -0.083 0.000 1.044 11 I HN 0.012 nan 8.210 nan 0.000 0.408 12 K N 0.038 120.146 120.400 -0.487 0.000 2.097 12 K HA -0.091 4.508 4.320 0.465 0.000 0.205 12 K C 2.065 178.268 176.600 -0.661 0.000 1.050 12 K CA 1.263 57.162 56.287 -0.647 0.000 0.938 12 K CB -0.215 31.551 32.500 -1.223 0.000 0.718 12 K HN 0.298 nan 8.250 nan 0.000 0.442 13 M N 0.294 119.343 119.600 -0.919 0.000 2.254 13 M HA -0.064 4.695 4.480 0.465 0.000 0.265 13 M C 1.999 177.758 176.300 -0.901 0.000 1.066 13 M CA 1.232 55.860 55.300 -1.121 0.000 1.123 13 M CB -0.699 30.601 32.600 -2.167 0.000 1.388 13 M HN 0.081 nan 8.290 nan 0.000 0.425 14 R N 0.055 120.190 120.500 -0.609 0.000 2.091 14 R HA -0.102 4.517 4.340 0.465 0.000 0.238 14 R C 2.335 178.558 176.300 -0.129 0.000 1.136 14 R CA 1.685 57.691 56.100 -0.156 0.000 0.959 14 R CB -0.524 29.774 30.300 -0.003 0.000 0.856 14 R HN 0.384 nan 8.270 nan 0.000 0.437 15 A N 1.017 123.736 122.820 -0.169 0.000 1.873 15 A HA -0.056 4.543 4.320 0.465 0.000 0.215 15 A C 2.356 179.881 177.584 -0.099 0.000 1.186 15 A CA 1.527 53.500 52.037 -0.107 0.000 0.616 15 A CB -0.672 18.266 19.000 -0.104 0.000 0.823 15 A HN 0.393 nan 8.150 nan 0.000 0.442 16 A N -0.404 122.332 122.820 -0.140 0.000 1.877 16 A HA 0.117 4.716 4.320 0.465 0.000 0.216 16 A C 2.425 179.960 177.584 -0.083 0.000 1.186 16 A CA 1.969 53.942 52.037 -0.107 0.000 0.620 16 A CB -1.433 17.508 19.000 -0.099 0.000 0.822 16 A HN 0.734 nan 8.150 nan 0.000 0.443 17 G N -0.391 108.352 108.800 -0.095 0.000 2.422 17 G HA2 -0.272 3.967 3.960 0.465 0.000 0.218 17 G HA3 -0.272 3.967 3.960 0.465 0.000 0.218 17 G C 1.640 176.556 174.900 0.026 0.000 1.146 17 G CA 1.262 46.359 45.100 -0.004 0.000 0.769 17 G HN 0.609 nan 8.290 nan 0.000 0.547 18 K N -0.271 120.135 120.400 0.010 0.000 2.026 18 K HA -0.048 4.551 4.320 0.465 0.000 0.208 18 K C 2.404 179.015 176.600 0.019 0.000 1.048 18 K CA 1.218 57.519 56.287 0.023 0.000 0.929 18 K CB -0.289 32.219 32.500 0.013 0.000 0.713 18 K HN 0.231 nan 8.250 nan 0.000 0.439 19 L N 1.157 122.378 121.223 -0.003 0.000 2.046 19 L HA -0.097 4.522 4.340 0.465 0.000 0.208 19 L C 2.211 179.091 176.870 0.016 0.000 1.077 19 L CA 2.082 56.919 54.840 -0.005 0.000 0.747 19 L CB -0.785 41.249 42.059 -0.041 0.000 0.896 19 L HN 0.268 nan 8.230 nan 0.000 0.432 20 A N -0.507 122.315 122.820 0.004 0.000 1.877 20 A HA -0.105 4.494 4.320 0.465 0.000 0.216 20 A C 2.457 180.054 177.584 0.023 0.000 1.186 20 A CA 1.873 53.916 52.037 0.010 0.000 0.620 20 A CB -1.198 17.809 19.000 0.011 0.000 0.822 20 A HN 0.563 nan 8.150 nan 0.000 0.443 21 A N -0.228 122.619 122.820 0.044 0.000 1.933 21 A HA -0.166 4.433 4.320 0.465 0.000 0.218 21 A C 1.878 179.471 177.584 0.014 0.000 1.175 21 A CA 1.634 53.703 52.037 0.054 0.000 0.628 21 A CB -0.536 18.515 19.000 0.086 0.000 0.814 21 A HN 0.649 nan 8.150 nan 0.000 0.444 22 E N -0.722 119.489 120.200 0.018 0.000 2.153 22 E HA -0.125 4.504 4.350 0.465 0.000 0.194 22 E C 1.977 178.455 176.600 -0.204 0.000 0.988 22 E CA 1.491 57.894 56.400 0.005 0.000 0.811 22 E CB -0.296 29.473 29.700 0.115 0.000 0.746 22 E HN 0.626 nan 8.360 nan 0.000 0.466 23 T N 1.501 115.921 114.554 -0.222 0.000 2.746 23 T HA -0.124 4.504 4.350 0.465 0.000 0.267 23 T C 1.932 176.470 174.700 -0.270 0.000 1.039 23 T CA 0.835 62.652 62.100 -0.472 0.000 1.142 23 T CB -0.142 68.638 68.868 -0.146 0.000 0.866 23 T HN 0.108 nan 8.240 nan 0.000 0.444 24 L N 0.719 121.873 121.223 -0.116 0.000 2.093 24 L HA -0.083 4.536 4.340 0.465 0.000 0.208 24 L C 2.482 179.308 176.870 -0.074 0.000 1.085 24 L CA 1.051 55.865 54.840 -0.043 0.000 0.755 24 L CB -0.640 41.448 42.059 0.048 0.000 0.904 24 L HN 0.149 nan 8.230 nan 0.000 0.435 25 D N 0.185 120.531 120.400 -0.090 0.000 2.106 25 D HA -0.260 4.659 4.640 0.465 0.000 0.191 25 D C 1.858 178.102 176.300 -0.094 0.000 0.997 25 D CA 1.401 55.345 54.000 -0.093 0.000 0.834 25 D CB -0.340 40.436 40.800 -0.040 0.000 0.956 25 D HN 0.228 nan 8.370 nan 0.000 0.448 26 F N 0.887 120.651 119.950 -0.311 0.000 2.126 26 F HA -0.177 4.628 4.527 0.465 0.000 0.299 26 F C 2.028 177.735 175.800 -0.156 0.000 1.096 26 F CA 0.864 58.681 58.000 -0.305 0.000 1.255 26 F CB -0.275 38.253 39.000 -0.785 0.000 0.997 26 F HN -0.102 nan 8.300 nan 0.000 0.479 27 I N 0.469 120.794 120.570 -0.408 0.000 2.676 27 I HA -0.173 4.276 4.170 0.465 0.000 0.259 27 I C 2.132 178.045 176.117 -0.340 0.000 1.194 27 I CA 1.369 62.391 61.300 -0.464 0.000 1.473 27 I CB -1.017 36.779 38.000 -0.340 0.000 1.096 27 I HN 0.192 nan 8.210 nan 0.000 0.443 28 T N 0.430 114.827 114.554 -0.261 0.000 2.624 28 T HA -0.232 4.397 4.350 0.465 0.000 0.268 28 T C 1.491 176.108 174.700 -0.138 0.000 1.041 28 T CA 2.037 64.052 62.100 -0.143 0.000 1.159 28 T CB -0.376 68.403 68.868 -0.148 0.000 0.863 28 T HN 0.320 nan 8.240 nan 0.000 0.434 29 D N -0.052 120.218 120.400 -0.217 0.000 2.348 29 D HA -0.023 4.895 4.640 0.465 0.000 0.216 29 D C 1.706 177.784 176.300 -0.370 0.000 0.970 29 D CA 0.585 54.425 54.000 -0.267 0.000 0.889 29 D CB -0.187 40.420 40.800 -0.320 0.000 0.912 29 D HN 0.573 nan 8.370 nan 0.000 0.524 30 H N -0.700 118.223 119.070 -0.246 0.000 2.553 30 H HA 0.130 4.964 4.556 0.464 0.000 0.265 30 H C 0.268 175.498 175.328 -0.164 0.000 0.964 30 H CA 0.105 56.025 56.048 -0.213 0.000 1.156 30 H CB 0.956 30.544 29.762 -0.289 0.000 1.411 30 H HN -0.073 nan 8.280 nan 0.000 0.558 31 V N 3.451 123.317 119.914 -0.079 0.000 2.370 31 V HA 0.119 4.518 4.120 0.465 0.000 0.257 31 V C 0.264 176.358 176.094 0.000 0.000 1.064 31 V CA 0.210 62.470 62.300 -0.067 0.000 0.975 31 V CB 0.050 31.799 31.823 -0.123 0.000 1.067 31 V HN 0.206 nan 8.190 nan 0.000 0.485 32 K N 4.749 125.151 120.400 0.003 0.000 2.512 32 K HA 0.528 5.127 4.320 0.465 0.000 0.263 32 K C -2.941 173.671 176.600 0.020 0.000 0.966 32 K CA -2.115 54.182 56.287 0.017 0.000 0.851 32 K CB 2.500 34.999 32.500 -0.001 0.000 1.395 32 K HN 0.170 nan 8.250 nan 0.000 0.440 33 P HA 0.019 nan 4.420 nan 0.000 0.267 33 P C -0.442 176.866 177.300 0.014 0.000 1.200 33 P CA 0.393 63.505 63.100 0.021 0.000 0.772 33 P CB 0.291 32.003 31.700 0.021 0.000 0.855 34 N N -1.852 116.855 118.700 0.012 0.000 2.965 34 N HA -0.128 4.891 4.740 0.465 0.000 0.232 34 N C -0.484 175.030 175.510 0.007 0.000 0.913 34 N CA 0.629 53.684 53.050 0.009 0.000 0.981 34 N CB -1.719 36.773 38.487 0.009 0.000 1.077 34 N HN 0.165 nan 8.380 nan 0.000 0.589 35 V N 2.026 121.943 119.914 0.005 0.000 2.607 35 V HA 0.355 4.754 4.120 0.465 0.000 0.289 35 V C 1.261 177.353 176.094 -0.005 0.000 1.053 35 V CA -0.076 62.225 62.300 0.001 0.000 0.996 35 V CB 1.636 33.459 31.823 -0.001 0.000 0.995 35 V HN 0.366 nan 8.190 nan 0.000 0.476 36 T N 0.177 114.727 114.554 -0.008 0.000 2.899 36 T HA 0.199 4.828 4.350 0.465 0.000 0.284 36 T C 1.297 175.985 174.700 -0.020 0.000 1.004 36 T CA 0.153 62.246 62.100 -0.011 0.000 1.043 36 T CB 1.331 70.194 68.868 -0.010 0.000 1.013 36 T HN 0.853 nan 8.240 nan 0.000 0.518 37 T N -0.216 114.327 114.554 -0.019 0.000 2.951 37 T HA -0.097 4.532 4.350 0.465 0.000 0.268 37 T C 1.742 176.428 174.700 -0.024 0.000 1.073 37 T CA 0.636 62.721 62.100 -0.025 0.000 1.134 37 T CB -0.527 68.332 68.868 -0.016 0.000 0.884 37 T HN 0.552 nan 8.240 nan 0.000 0.479 38 N N 2.179 120.865 118.700 -0.023 0.000 2.104 38 N HA -0.120 4.899 4.740 0.465 0.000 0.190 38 N C 2.314 177.811 175.510 -0.022 0.000 1.024 38 N CA 1.865 54.900 53.050 -0.025 0.000 0.853 38 N CB -0.577 37.894 38.487 -0.027 0.000 1.008 38 N HN 0.730 nan 8.380 nan 0.000 0.424 39 S N 0.709 116.396 115.700 -0.022 0.000 2.383 39 S HA -0.065 4.684 4.470 0.465 0.000 0.229 39 S C 2.178 176.754 174.600 -0.039 0.000 1.030 39 S CA 0.764 58.950 58.200 -0.023 0.000 1.002 39 S CB -0.701 62.488 63.200 -0.019 0.000 0.829 39 S HN 0.270 nan 8.310 nan 0.000 0.467 40 L N 1.700 122.892 121.223 -0.051 0.000 2.093 40 L HA -0.065 4.554 4.340 0.465 0.000 0.208 40 L C 2.843 179.692 176.870 -0.035 0.000 1.085 40 L CA 1.588 56.381 54.840 -0.077 0.000 0.755 40 L CB -0.957 41.042 42.059 -0.100 0.000 0.904 40 L HN 0.413 nan 8.230 nan 0.000 0.435 41 N N 0.300 118.995 118.700 -0.009 0.000 2.104 41 N HA -0.229 4.790 4.740 0.465 0.000 0.190 41 N C 1.476 177.026 175.510 0.066 0.000 1.024 41 N CA 1.790 54.858 53.050 0.029 0.000 0.853 41 N CB 0.020 38.516 38.487 0.016 0.000 1.008 41 N HN 0.201 nan 8.380 nan 0.000 0.424 42 D N -0.091 120.334 120.400 0.042 0.000 2.117 42 D HA -0.079 4.840 4.640 0.465 0.000 0.198 42 D C 2.041 178.408 176.300 0.110 0.000 0.982 42 D CA 0.641 54.683 54.000 0.070 0.000 0.828 42 D CB -0.315 40.501 40.800 0.027 0.000 0.967 42 D HN 0.332 nan 8.370 nan 0.000 0.464 43 L N 0.269 121.533 121.223 0.069 0.000 2.012 43 L HA -0.201 4.418 4.340 0.465 0.000 0.210 43 L C 2.658 179.675 176.870 0.245 0.000 1.073 43 L CA 0.995 55.913 54.840 0.131 0.000 0.748 43 L CB -0.393 41.635 42.059 -0.051 0.000 0.891 43 L HN 0.119 nan 8.230 nan 0.000 0.431 44 C N -1.551 117.849 119.300 0.167 0.000 2.446 44 C HA -0.175 4.564 4.460 0.465 0.000 0.277 44 C C 2.768 177.841 174.990 0.139 0.000 1.275 44 C CA 0.774 59.883 59.018 0.151 0.000 1.727 44 C CB -1.008 26.777 27.740 0.075 0.000 2.010 44 C HN 0.574 nan 8.230 nan 0.000 0.486 45 H N 1.808 120.919 119.070 0.069 0.000 2.290 45 H HA -0.115 4.720 4.556 0.464 0.000 0.298 45 H C 2.029 177.385 175.328 0.047 0.000 1.087 45 H CA 2.157 58.233 56.048 0.048 0.000 1.291 45 H CB -0.228 29.552 29.762 0.029 0.000 1.369 45 H HN 0.369 nan 8.280 nan 0.000 0.492 46 N N -0.343 118.402 118.700 0.074 0.000 2.244 46 N HA -0.148 4.871 4.740 0.465 0.000 0.183 46 N C 1.805 177.287 175.510 -0.047 0.000 1.016 46 N CA 1.014 54.070 53.050 0.010 0.000 0.866 46 N CB -0.547 37.987 38.487 0.078 0.000 0.980 46 N HN 0.357 nan 8.380 nan 0.000 0.430 47 F N 1.783 121.624 119.950 -0.181 0.000 2.102 47 F HA -0.055 4.752 4.527 0.466 0.000 0.298 47 F C 2.140 177.860 175.800 -0.133 0.000 1.105 47 F CA 1.109 58.945 58.000 -0.273 0.000 1.239 47 F CB -0.196 38.474 39.000 -0.550 0.000 0.991 47 F HN -0.111 nan 8.300 nan 0.000 0.474 48 I N 0.011 120.600 120.570 0.032 0.000 2.179 48 I HA -0.334 4.115 4.170 0.465 0.000 0.242 48 I C 2.507 178.534 176.117 -0.149 0.000 1.088 48 I CA 1.961 63.221 61.300 -0.066 0.000 1.357 48 I CB -0.848 37.104 38.000 -0.079 0.000 1.051 48 I HN 0.315 nan 8.210 nan 0.000 0.409 49 T N -2.118 112.296 114.554 -0.234 0.000 2.951 49 T HA -0.103 4.526 4.350 0.465 0.000 0.268 49 T C 1.891 176.490 174.700 -0.167 0.000 1.073 49 T CA 1.056 63.028 62.100 -0.214 0.000 1.134 49 T CB -0.585 68.122 68.868 -0.268 0.000 0.884 49 T HN 0.433 nan 8.240 nan 0.000 0.479 50 S N 0.865 116.456 115.700 -0.182 0.000 2.515 50 S HA -0.071 4.678 4.470 0.465 0.000 0.231 50 S C 1.151 175.523 174.600 -0.380 0.000 0.987 50 S CA 0.414 58.462 58.200 -0.254 0.000 0.936 50 S CB -0.724 62.301 63.200 -0.292 0.000 0.766 50 S HN 0.719 nan 8.310 nan 0.000 0.528 51 H N 1.678 120.543 119.070 -0.341 0.000 2.507 51 H HA 0.410 5.245 4.556 0.466 0.000 0.294 51 H C -0.094 175.114 175.328 -0.201 0.000 1.064 51 H CA -0.407 55.459 56.048 -0.302 0.000 1.138 51 H CB -0.664 28.866 29.762 -0.385 0.000 1.515 51 H HN 0.492 nan 8.280 nan 0.000 0.547 52 N N -0.547 118.089 118.700 -0.106 0.000 2.754 52 N HA -0.187 4.832 4.740 0.465 0.000 0.248 52 N C -0.599 174.862 175.510 -0.081 0.000 1.093 52 N CA 0.507 53.502 53.050 -0.091 0.000 0.699 52 N CB -0.760 37.677 38.487 -0.084 0.000 1.016 52 N HN 0.503 nan 8.380 nan 0.000 0.552 53 A N -0.394 122.370 122.820 -0.094 0.000 2.486 53 A HA 0.889 5.488 4.320 0.465 0.000 0.289 53 A C -0.925 176.582 177.584 -0.129 0.000 1.176 53 A CA -0.558 51.413 52.037 -0.110 0.000 0.757 53 A CB 1.423 20.360 19.000 -0.107 0.000 1.337 53 A HN 0.085 nan 8.150 nan 0.000 0.423 54 I N 1.239 121.721 120.570 -0.147 0.000 2.509 54 I HA 0.396 4.845 4.170 0.465 0.000 0.293 54 I C -2.522 173.508 176.117 -0.146 0.000 1.020 54 I CA -2.381 58.839 61.300 -0.134 0.000 1.088 54 I CB 1.813 39.737 38.000 -0.127 0.000 1.267 54 I HN 0.336 nan 8.210 nan 0.000 0.430 55 P HA 0.168 nan 4.420 nan 0.000 0.280 55 P C 0.479 177.747 177.300 -0.053 0.000 1.300 55 P CA -0.172 62.895 63.100 -0.054 0.000 0.785 55 P CB 0.997 32.730 31.700 0.056 0.000 0.874 56 A N 6.612 129.328 122.820 -0.173 0.000 1.948 56 A HA -0.120 4.479 4.320 0.465 0.000 0.220 56 A C -0.476 177.125 177.584 0.029 0.000 1.177 56 A CA 1.747 53.661 52.037 -0.205 0.000 0.636 56 A CB -2.193 16.411 19.000 -0.660 0.000 0.815 56 A HN 0.384 nan 8.150 nan 0.000 0.449 57 P HA -0.024 nan 4.420 nan 0.000 0.223 57 P C 0.433 177.894 177.300 0.268 0.000 1.151 57 P CA 0.289 63.458 63.100 0.115 0.000 0.787 57 P CB -0.097 31.569 31.700 -0.057 0.000 0.788 58 L N 0.620 121.980 121.223 0.227 0.000 2.530 58 L HA 0.115 4.734 4.340 0.465 0.000 0.273 58 L C 0.644 177.646 176.870 0.219 0.000 1.141 58 L CA 0.397 55.367 54.840 0.217 0.000 0.905 58 L CB -1.480 40.678 42.059 0.165 0.000 1.202 58 L HN 0.004 nan 8.230 nan 0.000 0.473 59 N N 3.144 121.974 118.700 0.216 0.000 2.753 59 N HA -0.342 4.677 4.740 0.465 0.000 0.251 59 N C -0.625 175.046 175.510 0.267 0.000 1.097 59 N CA 1.153 54.323 53.050 0.200 0.000 0.786 59 N CB -1.762 36.806 38.487 0.134 0.000 1.137 59 N HN 0.641 nan 8.380 nan 0.000 0.566 60 Y N 1.970 122.397 120.300 0.212 0.000 2.650 60 Y HA 0.155 4.982 4.550 0.462 0.000 0.342 60 Y C 0.950 177.037 175.900 0.313 0.000 1.110 60 Y CA 0.507 58.752 58.100 0.242 0.000 1.438 60 Y CB 0.068 38.684 38.460 0.260 0.000 1.181 60 Y HN 0.180 nan 8.280 nan 0.000 0.526 61 K N 4.421 124.720 120.400 -0.169 0.000 3.012 61 K HA -0.266 4.333 4.320 0.465 0.000 0.259 61 K C 0.937 177.713 176.600 0.293 0.000 0.989 61 K CA 0.801 57.083 56.287 -0.009 0.000 0.728 61 K CB -1.762 30.684 32.500 -0.090 0.000 1.260 61 K HN 1.240 nan 8.250 nan 0.000 0.480 62 G N 0.029 108.980 108.800 0.251 0.000 2.179 62 G HA2 -0.366 3.873 3.960 0.465 0.000 0.260 62 G HA3 -0.366 3.873 3.960 0.465 0.000 0.260 62 G C 0.137 175.223 174.900 0.310 0.000 0.977 62 G CA 0.162 45.418 45.100 0.259 0.000 0.641 62 G HN 0.452 nan 8.290 nan 0.000 0.533 63 F N 2.532 122.558 119.950 0.126 0.000 2.608 63 F HA 0.393 5.192 4.527 0.455 0.000 0.380 63 F C -0.387 175.328 175.800 -0.142 0.000 1.083 63 F CA -0.607 57.217 58.000 -0.293 0.000 1.266 63 F CB 1.084 39.653 39.000 -0.718 0.000 1.076 63 F HN -0.018 nan 8.300 nan 0.000 0.574 64 P HA 0.068 nan 4.420 nan 0.000 0.261 64 P C -0.721 176.385 177.300 -0.323 0.000 1.268 64 P CA 0.561 63.439 63.100 -0.370 0.000 0.833 64 P CB 0.473 31.975 31.700 -0.330 0.000 1.231 65 K N -1.398 118.776 120.400 -0.376 0.000 2.399 65 K HA 0.430 5.029 4.320 0.465 0.000 0.260 65 K C 0.735 177.458 176.600 0.204 0.000 1.049 65 K CA -0.661 55.574 56.287 -0.087 0.000 0.890 65 K CB 0.900 33.321 32.500 -0.131 0.000 1.430 65 K HN -0.389 nan 8.250 nan 0.000 0.459 66 S N -0.064 115.739 115.700 0.172 0.000 2.486 66 S HA 0.198 4.947 4.470 0.465 0.000 0.220 66 S C 0.948 175.652 174.600 0.173 0.000 1.011 66 S CA -0.037 58.287 58.200 0.205 0.000 0.921 66 S CB -0.032 63.331 63.200 0.271 0.000 0.785 66 S HN 0.529 nan 8.310 nan 0.000 0.517 67 I N -2.354 118.324 120.570 0.181 0.000 3.145 67 I HA 0.646 5.095 4.170 0.465 0.000 0.313 67 I C -1.227 174.994 176.117 0.174 0.000 1.122 67 I CA -1.276 60.094 61.300 0.117 0.000 0.987 67 I CB 1.722 39.763 38.000 0.069 0.000 1.236 67 I HN -0.184 nan 8.210 nan 0.000 0.453 68 C N 1.628 120.971 119.300 0.072 0.000 2.358 68 C HA 0.770 5.508 4.460 0.465 0.000 0.342 68 C C 0.326 175.369 174.990 0.088 0.000 1.234 68 C CA -0.227 58.863 59.018 0.120 0.000 1.969 68 C CB 0.821 28.585 27.740 0.040 0.000 2.346 68 C HN 0.840 nan 8.230 nan 0.000 0.525 69 T N -0.076 114.534 114.554 0.093 0.000 2.906 69 T HA 0.547 5.176 4.350 0.465 0.000 0.302 69 T C -0.679 174.042 174.700 0.035 0.000 1.002 69 T CA -0.302 61.823 62.100 0.042 0.000 0.988 69 T CB 0.921 69.800 68.868 0.018 0.000 0.972 69 T HN 0.520 nan 8.240 nan 0.000 0.447 70 S N 3.594 119.303 115.700 0.015 0.000 2.566 70 S HA 0.536 5.285 4.470 0.465 0.000 0.324 70 S C -0.108 174.474 174.600 -0.030 0.000 1.081 70 S CA -0.728 57.464 58.200 -0.014 0.000 1.105 70 S CB 0.257 63.441 63.200 -0.026 0.000 0.981 70 S HN 0.713 nan 8.310 nan 0.000 0.464 71 I N 3.797 124.334 120.570 -0.055 0.000 2.353 71 I HA 0.323 4.772 4.170 0.465 0.000 0.293 71 I C 0.729 176.793 176.117 -0.089 0.000 0.992 71 I CA -0.382 60.890 61.300 -0.046 0.000 1.268 71 I CB 0.805 38.786 38.000 -0.032 0.000 1.387 71 I HN 0.581 nan 8.210 nan 0.000 0.478 72 N N 3.495 122.182 118.700 -0.022 0.000 1.629 72 N HA -0.334 4.685 4.740 0.465 0.000 0.153 72 N C 1.091 176.609 175.510 0.013 0.000 0.652 72 N CA 2.259 55.325 53.050 0.026 0.000 1.156 72 N CB -0.827 37.727 38.487 0.112 0.000 1.324 72 N HN 0.869 nan 8.380 nan 0.000 0.449 73 H N 0.955 120.030 119.070 0.007 0.000 2.556 73 H HA 0.322 4.892 4.556 0.023 0.000 0.268 73 H C 0.339 175.670 175.328 0.005 0.000 0.996 73 H CA 0.357 56.408 56.048 0.005 0.000 1.157 73 H CB -0.522 29.245 29.762 0.009 0.000 1.355 73 H HN 0.158 nan 8.280 nan 0.000 0.597 74 V N 2.193 121.896 119.914 -0.351 0.000 2.508 74 V HA -0.060 4.339 4.120 0.465 0.000 0.281 74 V C 1.463 177.491 176.094 -0.109 0.000 1.041 74 V CA -0.112 62.059 62.300 -0.215 0.000 1.016 74 V CB 1.622 33.325 31.823 -0.200 0.000 0.984 74 V HN 0.154 nan 8.190 nan 0.000 0.478 75 V N 3.943 123.798 119.914 -0.097 0.000 2.426 75 V HA 0.015 4.414 4.120 0.465 0.000 0.242 75 V C 0.726 176.725 176.094 -0.158 0.000 1.036 75 V CA 1.473 63.715 62.300 -0.097 0.000 1.044 75 V CB 0.456 32.229 31.823 -0.083 0.000 0.688 75 V HN 1.086 nan 8.190 nan 0.000 0.462 76 C N -2.805 116.348 119.300 -0.245 0.000 3.275 76 C HA 0.544 5.283 4.460 0.465 0.000 0.340 76 C C 0.245 175.104 174.990 -0.219 0.000 1.366 76 C CA -0.641 58.194 59.018 -0.306 0.000 1.227 76 C CB 0.694 28.071 27.740 -0.605 0.000 1.512 76 C HN 0.738 nan 8.230 nan 0.000 0.461 77 H N -0.884 118.179 119.070 -0.013 0.000 2.899 77 H HA -0.116 4.722 4.556 0.470 0.000 0.282 77 H C 0.936 176.368 175.328 0.173 0.000 1.198 77 H CA 0.521 56.608 56.048 0.066 0.000 1.140 77 H CB -1.427 28.452 29.762 0.195 0.000 1.317 77 H HN 1.266 nan 8.280 nan 0.000 0.375 78 G N 0.687 109.603 108.800 0.193 0.000 2.491 78 G HA2 0.389 4.628 3.960 0.465 0.000 0.238 78 G HA3 0.389 4.628 3.960 0.465 0.000 0.238 78 G C 0.258 175.286 174.900 0.214 0.000 1.277 78 G CA -0.362 44.832 45.100 0.157 0.000 0.851 78 G HN 0.327 nan 8.290 nan 0.000 0.573 79 I N 2.913 123.559 120.570 0.127 0.000 2.321 79 I HA 0.192 4.641 4.170 0.465 0.000 0.291 79 I C -1.979 174.126 176.117 -0.021 0.000 0.998 79 I CA -1.993 59.307 61.300 0.000 0.000 1.227 79 I CB 2.070 39.974 38.000 -0.159 0.000 1.368 79 I HN 0.233 nan 8.210 nan 0.000 0.466 80 P HA -0.020 nan 4.420 nan 0.000 0.263 80 P C -1.200 176.071 177.300 -0.048 0.000 1.175 80 P CA 0.340 63.425 63.100 -0.025 0.000 0.761 80 P CB 0.279 31.966 31.700 -0.021 0.000 0.794 81 N N 0.583 119.265 118.700 -0.031 0.000 3.039 81 N HA 0.217 5.236 4.740 0.465 0.000 0.257 81 N C -0.576 174.922 175.510 -0.020 0.000 1.497 81 N CA -0.770 52.262 53.050 -0.029 0.000 0.861 81 N CB -0.022 38.452 38.487 -0.022 0.000 1.479 81 N HN 0.179 nan 8.380 nan 0.000 0.547 82 D N -1.357 119.033 120.400 -0.016 0.000 2.319 82 D HA 0.059 4.978 4.640 0.465 0.000 0.230 82 D C -0.599 175.699 176.300 -0.005 0.000 1.094 82 D CA 0.149 54.143 54.000 -0.011 0.000 0.856 82 D CB -0.185 40.609 40.800 -0.010 0.000 0.915 82 D HN 0.445 nan 8.370 nan 0.000 0.517 83 K N 1.417 121.815 120.400 -0.002 0.000 2.322 83 K HA 0.280 4.878 4.320 0.465 0.000 0.283 83 K C -2.456 174.146 176.600 0.003 0.000 1.042 83 K CA -1.609 54.680 56.287 0.004 0.000 0.958 83 K CB 0.709 33.214 32.500 0.008 0.000 0.984 83 K HN 0.055 nan 8.250 nan 0.000 0.473 84 P HA 0.057 nan 4.420 nan 0.000 0.276 84 P C -0.492 176.815 177.300 0.010 0.000 1.230 84 P CA -0.215 62.889 63.100 0.007 0.000 0.776 84 P CB 0.511 32.215 31.700 0.008 0.000 0.888 85 L N 3.268 124.497 121.223 0.010 0.000 2.456 85 L HA 0.144 4.763 4.340 0.465 0.000 0.272 85 L C 1.037 177.919 176.870 0.021 0.000 1.189 85 L CA 0.389 55.239 54.840 0.016 0.000 0.846 85 L CB 0.025 42.093 42.059 0.016 0.000 1.111 85 L HN 0.272 nan 8.230 nan 0.000 0.475 86 K N 2.002 122.418 120.400 0.026 0.000 2.203 86 K HA 0.240 4.839 4.320 0.465 0.000 0.251 86 K C -0.529 176.088 176.600 0.027 0.000 0.944 86 K CA -1.066 55.235 56.287 0.024 0.000 0.829 86 K CB 1.455 33.969 32.500 0.024 0.000 1.125 86 K HN 0.388 nan 8.250 nan 0.000 0.430 87 N N 0.581 119.294 118.700 0.022 0.000 2.294 87 N HA -0.063 4.956 4.740 0.465 0.000 0.263 87 N C 0.859 176.378 175.510 0.015 0.000 1.281 87 N CA 2.124 55.186 53.050 0.020 0.000 0.846 87 N CB 0.197 38.692 38.487 0.013 0.000 1.061 87 N HN 0.773 nan 8.380 nan 0.000 0.478 88 G N 2.033 110.840 108.800 0.011 0.000 2.213 88 G HA2 -0.247 3.992 3.960 0.465 0.000 0.236 88 G HA3 -0.247 3.992 3.960 0.465 0.000 0.236 88 G C -0.190 174.719 174.900 0.014 0.000 0.991 88 G CA 0.120 45.219 45.100 -0.002 0.000 0.629 88 G HN 0.669 nan 8.290 nan 0.000 0.517 89 D N 0.895 121.317 120.400 0.036 0.000 2.368 89 D HA 0.529 5.448 4.640 0.465 0.000 0.240 89 D C 1.123 177.469 176.300 0.078 0.000 1.169 89 D CA 0.679 54.710 54.000 0.052 0.000 0.906 89 D CB 0.940 41.771 40.800 0.052 0.000 1.187 89 D HN 0.844 nan 8.370 nan 0.000 0.435 90 I N -2.030 118.588 120.570 0.080 0.000 2.569 90 I HA 0.656 5.105 4.170 0.465 0.000 0.296 90 I C -0.958 175.212 176.117 0.089 0.000 1.028 90 I CA -1.039 60.330 61.300 0.116 0.000 1.082 90 I CB 2.177 40.240 38.000 0.105 0.000 1.264 90 I HN 0.041 nan 8.210 nan 0.000 0.429 91 V N 5.323 125.309 119.914 0.120 0.000 2.686 91 V HA 0.433 4.832 4.120 0.465 0.000 0.306 91 V C -1.112 175.050 176.094 0.114 0.000 1.065 91 V CA -0.432 61.922 62.300 0.090 0.000 0.894 91 V CB 1.955 33.821 31.823 0.070 0.000 1.004 91 V HN 0.960 nan 8.190 nan 0.000 0.424 92 N N 6.232 124.957 118.700 0.042 0.000 2.455 92 N HA 0.441 5.460 4.740 0.465 0.000 0.280 92 N C -1.043 174.502 175.510 0.060 0.000 1.055 92 N CA -0.287 52.778 53.050 0.026 0.000 0.961 92 N CB 1.233 39.693 38.487 -0.045 0.000 1.121 92 N HN 0.698 nan 8.380 nan 0.000 0.476 93 I N 2.111 122.752 120.570 0.119 0.000 2.362 93 I HA 0.179 4.628 4.170 0.465 0.000 0.289 93 I C -0.515 175.642 176.117 0.067 0.000 0.994 93 I CA -0.759 60.573 61.300 0.054 0.000 1.158 93 I CB 1.645 39.608 38.000 -0.061 0.000 1.315 93 I HN 0.385 nan 8.210 nan 0.000 0.451 94 D N 6.415 126.843 120.400 0.047 0.000 2.481 94 D HA 0.454 5.373 4.640 0.465 0.000 0.246 94 D C -1.179 175.151 176.300 0.049 0.000 1.109 94 D CA -0.246 53.789 54.000 0.059 0.000 0.845 94 D CB 2.027 42.871 40.800 0.073 0.000 1.160 94 D HN 0.092 nan 8.370 nan 0.000 0.534 95 V N 3.169 123.113 119.914 0.049 0.000 2.513 95 V HA 0.617 5.016 4.120 0.465 0.000 0.299 95 V C 0.067 176.171 176.094 0.017 0.000 1.035 95 V CA -0.453 61.862 62.300 0.025 0.000 0.889 95 V CB 2.121 33.952 31.823 0.013 0.000 0.988 95 V HN 0.650 nan 8.190 nan 0.000 0.440 96 T N 3.729 118.258 114.554 -0.041 0.000 2.879 96 T HA 0.551 5.180 4.350 0.465 0.000 0.290 96 T C -0.563 174.017 174.700 -0.199 0.000 0.993 96 T CA -0.442 61.574 62.100 -0.139 0.000 0.975 96 T CB 1.585 70.258 68.868 -0.325 0.000 0.981 96 T HN 0.711 nan 8.240 nan 0.000 0.439 97 V N 1.592 121.394 119.914 -0.187 0.000 2.732 97 V HA 0.772 5.171 4.120 0.465 0.000 0.310 97 V C -0.588 175.297 176.094 -0.348 0.000 1.053 97 V CA -1.067 61.104 62.300 -0.215 0.000 0.957 97 V CB 1.361 33.103 31.823 -0.134 0.000 1.018 97 V HN 0.852 nan 8.190 nan 0.000 0.452 98 I N 4.490 124.810 120.570 -0.417 0.000 2.362 98 I HA 0.519 4.968 4.170 0.465 0.000 0.289 98 I C -0.901 175.043 176.117 -0.288 0.000 0.994 98 I CA -0.498 60.467 61.300 -0.559 0.000 1.158 98 I CB 1.614 39.165 38.000 -0.749 0.000 1.315 98 I HN 0.532 nan 8.210 nan 0.000 0.451 99 L N 6.759 127.871 121.223 -0.184 0.000 2.372 99 L HA 0.495 5.114 4.340 0.465 0.000 0.273 99 L C -0.331 176.545 176.870 0.009 0.000 0.989 99 L CA 0.173 54.963 54.840 -0.083 0.000 0.841 99 L CB 0.793 42.813 42.059 -0.066 0.000 1.225 99 L HN 0.524 nan 8.230 nan 0.000 0.414 100 D N 4.313 124.714 120.400 0.002 0.000 2.811 100 D HA -0.199 4.720 4.640 0.465 0.000 0.231 100 D C 1.081 177.437 176.300 0.094 0.000 1.157 100 D CA 1.658 55.700 54.000 0.069 0.000 0.716 100 D CB -1.205 39.667 40.800 0.121 0.000 1.077 100 D HN 1.270 nan 8.370 nan 0.000 0.428 101 G N -2.136 106.622 108.800 -0.070 0.000 2.175 101 G HA2 -0.298 3.941 3.960 0.465 0.000 0.244 101 G HA3 -0.298 3.941 3.960 0.465 0.000 0.244 101 G C -0.069 174.582 174.900 -0.415 0.000 0.982 101 G CA 0.163 45.121 45.100 -0.237 0.000 0.641 101 G HN 0.266 nan 8.290 nan 0.000 0.527 102 W N -0.167 121.059 121.300 -0.124 0.000 2.606 102 W HA 0.773 5.711 4.660 0.464 0.000 0.332 102 W C -0.239 176.172 176.519 -0.181 0.000 1.052 102 W CA -1.296 56.007 57.345 -0.070 0.000 1.223 102 W CB 0.859 30.249 29.460 -0.116 0.000 1.383 102 W HN 0.056 nan 8.180 nan 0.000 0.524 103 Y N 1.580 121.890 120.300 0.018 0.000 2.330 103 Y HA 0.624 5.453 4.550 0.464 0.000 0.336 103 Y C 0.791 176.625 175.900 -0.110 0.000 1.036 103 Y CA -1.030 56.996 58.100 -0.124 0.000 1.125 103 Y CB 1.579 39.918 38.460 -0.201 0.000 1.194 103 Y HN 0.476 nan 8.280 nan 0.000 0.469 104 G N 2.322 111.109 108.800 -0.021 0.000 2.626 104 G HA2 0.414 4.653 3.960 0.465 0.000 0.304 104 G HA3 0.414 4.653 3.960 0.465 0.000 0.304 104 G C -1.832 173.072 174.900 0.008 0.000 1.385 104 G CA -0.504 44.586 45.100 -0.016 0.000 0.957 104 G HN 0.464 nan 8.290 nan 0.000 0.504 105 D N 0.782 121.225 120.400 0.071 0.000 2.481 105 D HA 0.657 5.575 4.640 0.465 0.000 0.246 105 D C -0.623 175.755 176.300 0.131 0.000 1.109 105 D CA -0.183 53.887 54.000 0.117 0.000 0.845 105 D CB 2.068 43.003 40.800 0.225 0.000 1.160 105 D HN 0.343 nan 8.370 nan 0.000 0.534 106 T N 1.023 115.645 114.554 0.113 0.000 2.942 106 T HA 0.634 5.263 4.350 0.465 0.000 0.327 106 T C -1.566 173.182 174.700 0.081 0.000 1.360 106 T CA -0.457 61.706 62.100 0.106 0.000 1.055 106 T CB 0.932 69.880 68.868 0.133 0.000 1.261 106 T HN 0.361 nan 8.240 nan 0.000 0.485 107 S N 3.380 119.113 115.700 0.055 0.000 2.588 107 S HA 0.911 5.660 4.470 0.465 0.000 0.275 107 S C -1.134 173.459 174.600 -0.012 0.000 1.130 107 S CA -0.990 57.232 58.200 0.036 0.000 0.855 107 S CB 2.123 65.339 63.200 0.026 0.000 1.116 107 S HN 0.886 nan 8.310 nan 0.000 0.472 108 R N 0.401 120.861 120.500 -0.066 0.000 2.774 108 R HA 0.552 5.171 4.340 0.465 0.000 0.272 108 R C -1.045 174.956 176.300 -0.498 0.000 1.000 108 R CA -1.003 54.899 56.100 -0.330 0.000 0.906 108 R CB 1.516 31.739 30.300 -0.128 0.000 1.227 108 R HN 0.502 nan 8.270 nan 0.000 0.468 109 M N 1.739 120.787 119.600 -0.920 0.000 2.277 109 M HA 0.370 5.128 4.480 0.465 0.000 0.350 109 M C -0.960 175.100 176.300 -0.400 0.000 1.180 109 M CA -0.282 54.730 55.300 -0.480 0.000 1.103 109 M CB 0.600 32.919 32.600 -0.468 0.000 1.577 109 M HN 0.502 nan 8.290 nan 0.000 0.459 110 Y N 0.995 121.308 120.300 0.021 0.000 2.462 110 Y HA 0.462 5.288 4.550 0.461 0.000 0.346 110 Y C -0.561 175.436 175.900 0.162 0.000 0.976 110 Y CA -0.885 57.274 58.100 0.099 0.000 1.044 110 Y CB 1.475 39.984 38.460 0.081 0.000 1.230 110 Y HN 0.410 nan 8.280 nan 0.000 0.455 111 Y N 1.416 121.832 120.300 0.194 0.000 2.309 111 Y HA 0.395 5.222 4.550 0.462 0.000 0.327 111 Y C 0.002 175.975 175.900 0.122 0.000 1.172 111 Y CA -1.539 56.629 58.100 0.113 0.000 1.280 111 Y CB 0.611 39.109 38.460 0.063 0.000 1.234 111 Y HN 0.197 nan 8.280 nan 0.000 0.512 112 V N 3.397 123.452 119.914 0.235 0.000 2.313 112 V HA 0.607 5.006 4.120 0.465 0.000 0.278 112 V C 0.676 176.828 176.094 0.098 0.000 1.017 112 V CA -0.189 62.196 62.300 0.141 0.000 0.823 112 V CB 0.457 32.336 31.823 0.094 0.000 1.010 112 V HN 1.111 nan 8.190 nan 0.000 0.443 113 G N 5.435 114.291 108.800 0.093 0.000 2.550 113 G HA2 -0.208 4.030 3.960 0.465 0.000 0.277 113 G HA3 -0.208 4.030 3.960 0.465 0.000 0.277 113 G C -0.374 174.548 174.900 0.037 0.000 1.190 113 G CA 0.109 45.243 45.100 0.056 0.000 0.971 113 G HN 0.636 nan 8.290 nan 0.000 0.559 114 D N 0.958 121.357 120.400 -0.001 0.000 2.313 114 D HA 0.507 5.425 4.640 0.465 0.000 0.239 114 D C 0.245 176.492 176.300 -0.089 0.000 1.142 114 D CA -0.049 53.924 54.000 -0.044 0.000 0.847 114 D CB 1.543 42.325 40.800 -0.031 0.000 1.082 114 D HN 0.397 nan 8.370 nan 0.000 0.480 115 V N 1.941 121.736 119.914 -0.199 0.000 2.472 115 V HA 0.545 4.944 4.120 0.465 0.000 0.290 115 V C 0.756 176.721 176.094 -0.214 0.000 1.037 115 V CA -0.960 61.193 62.300 -0.246 0.000 0.908 115 V CB 1.573 33.111 31.823 -0.475 0.000 0.985 115 V HN 0.655 nan 8.190 nan 0.000 0.454 116 A N 4.103 126.844 122.820 -0.131 0.000 2.386 116 A HA 0.431 5.030 4.320 0.465 0.000 0.246 116 A C 1.245 178.774 177.584 -0.092 0.000 1.089 116 A CA -0.101 51.883 52.037 -0.088 0.000 0.790 116 A CB -0.007 18.965 19.000 -0.047 0.000 1.042 116 A HN 0.828 nan 8.150 nan 0.000 0.497 117 I N 0.069 120.607 120.570 -0.054 0.000 2.163 117 I HA -0.274 4.175 4.170 0.465 0.000 0.243 117 I C 2.397 178.512 176.117 -0.004 0.000 1.085 117 I CA 1.807 63.088 61.300 -0.031 0.000 1.347 117 I CB -0.289 37.705 38.000 -0.010 0.000 1.044 117 I HN 0.750 nan 8.210 nan 0.000 0.408 118 K N 0.275 120.680 120.400 0.010 0.000 2.026 118 K HA -0.143 4.456 4.320 0.465 0.000 0.208 118 K C -0.347 176.273 176.600 0.033 0.000 1.048 118 K CA 1.535 57.849 56.287 0.044 0.000 0.929 118 K CB -1.240 31.290 32.500 0.050 0.000 0.713 118 K HN 0.279 nan 8.250 nan 0.000 0.439 119 P HA -0.142 nan 4.420 nan 0.000 0.217 119 P C 0.693 178.000 177.300 0.012 0.000 1.150 119 P CA 1.342 64.437 63.100 -0.007 0.000 0.832 119 P CB 0.051 31.739 31.700 -0.020 0.000 0.787 120 K N -0.439 119.949 120.400 -0.019 0.000 2.103 120 K HA -0.163 4.436 4.320 0.465 0.000 0.207 120 K C 2.367 179.014 176.600 0.078 0.000 1.048 120 K CA 1.185 57.494 56.287 0.036 0.000 0.930 120 K CB -0.261 32.208 32.500 -0.052 0.000 0.716 120 K HN 0.022 nan 8.250 nan 0.000 0.444 121 R N 1.019 121.559 120.500 0.067 0.000 2.075 121 R HA -0.128 4.491 4.340 0.465 0.000 0.232 121 R C 2.350 178.720 176.300 0.118 0.000 1.126 121 R CA 0.976 57.137 56.100 0.102 0.000 0.963 121 R CB -0.249 30.139 30.300 0.146 0.000 0.858 121 R HN 0.089 nan 8.270 nan 0.000 0.435 122 L N 1.260 122.506 121.223 0.038 0.000 2.012 122 L HA -0.164 4.455 4.340 0.465 0.000 0.210 122 L C 2.041 178.888 176.870 -0.038 0.000 1.073 122 L CA 1.755 56.473 54.840 -0.204 0.000 0.748 122 L CB -0.417 41.456 42.059 -0.310 0.000 0.891 122 L HN 0.253 nan 8.230 nan 0.000 0.431 123 I N -0.878 119.733 120.570 0.068 0.000 2.163 123 I HA -0.343 4.106 4.170 0.465 0.000 0.243 123 I C 2.579 178.821 176.117 0.209 0.000 1.085 123 I CA 1.601 63.027 61.300 0.210 0.000 1.347 123 I CB -0.330 37.824 38.000 0.258 0.000 1.044 123 I HN 0.413 nan 8.210 nan 0.000 0.408 124 Q N 0.693 120.539 119.800 0.077 0.000 2.050 124 Q HA -0.144 4.475 4.340 0.465 0.000 0.202 124 Q C 2.153 178.133 176.000 -0.033 0.000 0.980 124 Q CA 1.813 57.575 55.803 -0.070 0.000 0.840 124 Q CB -0.375 28.304 28.738 -0.097 0.000 0.898 124 Q HN 0.341 nan 8.270 nan 0.000 0.424 125 V N 0.147 120.089 119.914 0.047 0.000 2.332 125 V HA -0.313 4.086 4.120 0.465 0.000 0.248 125 V C 2.142 178.318 176.094 0.137 0.000 1.055 125 V CA 2.237 64.616 62.300 0.132 0.000 1.038 125 V CB -0.991 30.935 31.823 0.171 0.000 0.651 125 V HN 0.481 nan 8.190 nan 0.000 0.450 126 T N -1.058 113.572 114.554 0.125 0.000 2.708 126 T HA -0.243 4.386 4.350 0.465 0.000 0.266 126 T C 1.718 176.441 174.700 0.038 0.000 1.037 126 T CA 2.090 64.280 62.100 0.151 0.000 1.146 126 T CB -0.402 68.620 68.868 0.257 0.000 0.865 126 T HN 0.592 nan 8.240 nan 0.000 0.435 127 Y N 2.444 122.564 120.300 -0.300 0.000 2.097 127 Y HA -0.221 4.607 4.550 0.463 0.000 0.282 127 Y C 2.078 177.692 175.900 -0.476 0.000 1.152 127 Y CA 1.730 59.358 58.100 -0.787 0.000 1.136 127 Y CB -0.438 37.285 38.460 -1.228 0.000 0.975 127 Y HN 0.129 nan 8.280 nan 0.000 0.498 128 D N 0.198 120.408 120.400 -0.316 0.000 2.149 128 D HA -0.208 4.711 4.640 0.465 0.000 0.198 128 D C 2.256 178.125 176.300 -0.718 0.000 0.990 128 D CA 1.533 55.226 54.000 -0.513 0.000 0.839 128 D CB -0.654 39.813 40.800 -0.554 0.000 0.948 128 D HN 0.515 nan 8.370 nan 0.000 0.460 129 A N 0.931 123.444 122.820 -0.510 0.000 1.898 129 A HA -0.135 4.464 4.320 0.465 0.000 0.216 129 A C 2.186 179.623 177.584 -0.245 0.000 1.181 129 A CA 1.548 53.395 52.037 -0.317 0.000 0.620 129 A CB -0.654 18.356 19.000 0.015 0.000 0.819 129 A HN 0.238 nan 8.150 nan 0.000 0.442 130 M N -1.007 118.447 119.600 -0.244 0.000 2.082 130 M HA -0.217 4.542 4.480 0.465 0.000 0.258 130 M C 1.875 177.998 176.300 -0.294 0.000 1.069 130 M CA 2.140 57.308 55.300 -0.220 0.000 1.102 130 M CB -0.271 32.194 32.600 -0.225 0.000 1.336 130 M HN 0.326 nan 8.290 nan 0.000 0.404 131 M N 0.268 119.598 119.600 -0.451 0.000 2.229 131 M HA -0.133 4.626 4.480 0.465 0.000 0.264 131 M C 1.866 177.989 176.300 -0.294 0.000 1.063 131 M CA 1.379 56.444 55.300 -0.392 0.000 1.114 131 M CB -1.326 31.014 32.600 -0.433 0.000 1.387 131 M HN 0.200 nan 8.290 nan 0.000 0.420 132 K N 0.193 120.417 120.400 -0.293 0.000 2.097 132 K HA -0.034 4.565 4.320 0.465 0.000 0.206 132 K C 2.152 178.678 176.600 -0.124 0.000 1.049 132 K CA 1.527 57.702 56.287 -0.187 0.000 0.933 132 K CB -1.111 31.280 32.500 -0.182 0.000 0.717 132 K HN 0.463 nan 8.250 nan 0.000 0.442 133 G N 1.250 109.974 108.800 -0.127 0.000 2.404 133 G HA2 -0.187 4.052 3.960 0.465 0.000 0.215 133 G HA3 -0.187 4.052 3.960 0.465 0.000 0.215 133 G C 1.709 176.541 174.900 -0.114 0.000 1.174 133 G CA 0.439 45.495 45.100 -0.073 0.000 0.780 133 G HN 0.205 nan 8.290 nan 0.000 0.537 134 I N 0.523 120.957 120.570 -0.228 0.000 2.286 134 I HA -0.124 4.325 4.170 0.465 0.000 0.248 134 I C 2.634 178.375 176.117 -0.626 0.000 1.115 134 I CA 1.066 62.109 61.300 -0.429 0.000 1.392 134 I CB -0.189 37.466 38.000 -0.574 0.000 1.065 134 I HN 0.223 nan 8.210 nan 0.000 0.418 135 E N 0.226 120.170 120.200 -0.427 0.000 2.338 135 E HA -0.164 4.465 4.350 0.465 0.000 0.197 135 E C 2.111 178.714 176.600 0.004 0.000 1.007 135 E CA 1.241 57.518 56.400 -0.205 0.000 0.849 135 E CB 0.039 29.706 29.700 -0.056 0.000 0.774 135 E HN 0.532 nan 8.360 nan 0.000 0.506 136 V N -1.876 118.031 119.914 -0.011 0.000 3.461 136 V HA 0.044 4.443 4.120 0.465 0.000 0.267 136 V C 0.922 177.078 176.094 0.104 0.000 1.186 136 V CA -0.055 62.283 62.300 0.063 0.000 1.154 136 V CB -0.170 31.690 31.823 0.062 0.000 0.802 136 V HN -0.155 nan 8.190 nan 0.000 0.474 137 V N 4.245 124.222 119.914 0.103 0.000 2.521 137 V HA 0.462 4.861 4.120 0.465 0.000 0.286 137 V C 0.429 176.674 176.094 0.253 0.000 1.034 137 V CA 0.445 62.859 62.300 0.189 0.000 1.045 137 V CB -0.096 31.836 31.823 0.182 0.000 0.974 137 V HN 0.976 nan 8.190 nan 0.000 0.480 138 R N 3.783 124.402 120.500 0.199 0.000 2.753 138 R HA 0.433 5.052 4.340 0.465 0.000 0.272 138 R C -3.438 172.943 176.300 0.135 0.000 1.034 138 R CA -1.873 54.324 56.100 0.160 0.000 0.869 138 R CB 0.997 31.371 30.300 0.123 0.000 1.264 138 R HN 0.304 nan 8.270 nan 0.000 0.481 139 P HA 0.077 nan 4.420 nan 0.000 0.265 139 P C 0.628 177.971 177.300 0.072 0.000 1.193 139 P CA 1.875 65.032 63.100 0.095 0.000 0.765 139 P CB 0.792 32.538 31.700 0.077 0.000 0.823 140 G N 1.570 110.407 108.800 0.063 0.000 2.258 140 G HA2 -0.205 4.034 3.960 0.465 0.000 0.233 140 G HA3 -0.205 4.034 3.960 0.465 0.000 0.233 140 G C 0.520 175.444 174.900 0.040 0.000 1.006 140 G CA 0.038 45.164 45.100 0.044 0.000 0.620 140 G HN 0.842 nan 8.290 nan 0.000 0.511 141 A N 0.589 123.442 122.820 0.055 0.000 2.386 141 A HA 0.585 5.184 4.320 0.465 0.000 0.246 141 A C 0.552 178.155 177.584 0.032 0.000 1.089 141 A CA 0.602 52.668 52.037 0.048 0.000 0.790 141 A CB 0.366 19.409 19.000 0.072 0.000 1.042 141 A HN 0.335 nan 8.150 nan 0.000 0.497 142 K N 0.670 121.077 120.400 0.012 0.000 2.208 142 K HA 0.350 4.949 4.320 0.465 0.000 0.247 142 K C 0.581 177.163 176.600 -0.030 0.000 0.953 142 K CA -0.927 55.353 56.287 -0.012 0.000 0.837 142 K CB 1.301 33.788 32.500 -0.023 0.000 1.131 142 K HN 0.447 nan 8.250 nan 0.000 0.431 143 L N 2.104 123.288 121.223 -0.064 0.000 2.079 143 L HA -0.122 4.497 4.340 0.465 0.000 0.210 143 L C 1.938 178.753 176.870 -0.092 0.000 1.081 143 L CA 2.176 56.949 54.840 -0.113 0.000 0.752 143 L CB -0.951 41.021 42.059 -0.145 0.000 0.896 143 L HN 1.001 nan 8.230 nan 0.000 0.433 144 G N -1.707 107.051 108.800 -0.070 0.000 2.471 144 G HA2 -0.224 4.015 3.960 0.465 0.000 0.219 144 G HA3 -0.224 4.015 3.960 0.465 0.000 0.219 144 G C 1.197 176.103 174.900 0.010 0.000 1.125 144 G CA 0.678 45.747 45.100 -0.051 0.000 0.775 144 G HN 0.379 nan 8.290 nan 0.000 0.548 145 D N 0.854 121.260 120.400 0.011 0.000 2.144 145 D HA -0.092 4.827 4.640 0.465 0.000 0.199 145 D C 2.478 178.834 176.300 0.093 0.000 0.984 145 D CA 0.454 54.490 54.000 0.060 0.000 0.834 145 D CB -0.115 40.709 40.800 0.041 0.000 0.955 145 D HN 0.390 nan 8.370 nan 0.000 0.465 146 I N 0.976 121.570 120.570 0.040 0.000 2.142 146 I HA -0.170 4.279 4.170 0.465 0.000 0.240 146 I C 2.610 178.749 176.117 0.038 0.000 1.078 146 I CA 1.496 62.814 61.300 0.030 0.000 1.343 146 I CB -0.604 37.394 38.000 -0.004 0.000 1.046 146 I HN 0.026 nan 8.210 nan 0.000 0.405 147 G N -0.280 108.530 108.800 0.016 0.000 2.418 147 G HA2 -0.325 3.914 3.960 0.465 0.000 0.217 147 G HA3 -0.325 3.914 3.960 0.465 0.000 0.217 147 G C 1.659 176.615 174.900 0.092 0.000 1.158 147 G CA 0.693 45.804 45.100 0.019 0.000 0.771 147 G HN 0.354 nan 8.290 nan 0.000 0.545 148 Y N 2.028 122.332 120.300 0.006 0.000 2.128 148 Y HA -0.048 4.781 4.550 0.466 0.000 0.284 148 Y C 2.930 178.863 175.900 0.056 0.000 1.154 148 Y CA 1.537 59.658 58.100 0.035 0.000 1.149 148 Y CB -0.408 38.065 38.460 0.021 0.000 0.976 148 Y HN 0.249 nan 8.280 nan 0.000 0.505 149 A N 0.226 123.104 122.820 0.096 0.000 1.902 149 A HA -0.172 4.427 4.320 0.465 0.000 0.217 149 A C 2.295 179.877 177.584 -0.002 0.000 1.181 149 A CA 2.036 54.087 52.037 0.024 0.000 0.623 149 A CB -1.104 17.936 19.000 0.065 0.000 0.818 149 A HN 0.575 nan 8.150 nan 0.000 0.443 150 I N -0.859 119.721 120.570 0.017 0.000 2.163 150 I HA -0.283 4.166 4.170 0.465 0.000 0.240 150 I C 2.820 178.983 176.117 0.076 0.000 1.081 150 I CA 1.788 63.114 61.300 0.043 0.000 1.353 150 I CB -0.391 37.638 38.000 0.048 0.000 1.054 150 I HN 0.527 nan 8.210 nan 0.000 0.407 151 Q N 0.761 120.587 119.800 0.044 0.000 2.084 151 Q HA -0.200 4.419 4.340 0.465 0.000 0.202 151 Q C 2.289 178.276 176.000 -0.020 0.000 0.978 151 Q CA 2.177 58.006 55.803 0.044 0.000 0.844 151 Q CB 0.039 28.814 28.738 0.063 0.000 0.898 151 Q HN 0.387 nan 8.270 nan 0.000 0.426 152 S N -0.307 115.291 115.700 -0.171 0.000 2.370 152 S HA -0.193 4.556 4.470 0.465 0.000 0.226 152 S C 1.519 176.098 174.600 -0.035 0.000 1.033 152 S CA 1.399 59.468 58.200 -0.218 0.000 1.011 152 S CB -0.504 62.423 63.200 -0.455 0.000 0.852 152 S HN 0.535 nan 8.310 nan 0.000 0.457 153 Y N 1.829 122.098 120.300 -0.052 0.000 2.220 153 Y HA -0.002 4.825 4.550 0.463 0.000 0.291 153 Y C 2.406 178.403 175.900 0.162 0.000 1.129 153 Y CA 0.926 59.057 58.100 0.052 0.000 1.161 153 Y CB -0.578 37.911 38.460 0.049 0.000 0.997 153 Y HN 0.225 nan 8.280 nan 0.000 0.522 154 A N 0.094 123.098 122.820 0.307 0.000 1.898 154 A HA -0.166 4.433 4.320 0.465 0.000 0.216 154 A C 2.041 179.735 177.584 0.183 0.000 1.181 154 A CA 1.801 54.025 52.037 0.311 0.000 0.620 154 A CB -0.623 18.543 19.000 0.277 0.000 0.819 154 A HN 0.582 nan 8.150 nan 0.000 0.442 155 E N -0.055 120.196 120.200 0.086 0.000 2.204 155 E HA -0.195 4.434 4.350 0.465 0.000 0.194 155 E C 1.915 178.463 176.600 -0.088 0.000 0.989 155 E CA 1.284 57.694 56.400 0.016 0.000 0.824 155 E CB -0.146 29.562 29.700 0.014 0.000 0.756 155 E HN 0.848 nan 8.360 nan 0.000 0.477 156 K N 0.170 120.474 120.400 -0.161 0.000 2.362 156 K HA -0.115 4.484 4.320 0.465 0.000 0.200 156 K C 0.796 177.103 176.600 -0.488 0.000 1.046 156 K CA 1.290 57.388 56.287 -0.315 0.000 0.952 156 K CB -0.097 32.174 32.500 -0.382 0.000 0.753 156 K HN 0.195 nan 8.250 nan 0.000 0.466 157 H N 0.292 119.175 119.070 -0.312 0.000 2.520 157 H HA 0.173 5.008 4.556 0.465 0.000 0.284 157 H C -0.341 174.590 175.328 -0.661 0.000 1.037 157 H CA 0.032 55.803 56.048 -0.462 0.000 1.168 157 H CB 0.443 29.910 29.762 -0.490 0.000 1.497 157 H HN 0.342 nan 8.280 nan 0.000 0.547 158 N N -0.187 118.324 118.700 -0.315 0.000 2.776 158 N HA -0.225 4.794 4.740 0.465 0.000 0.250 158 N C -1.385 174.045 175.510 -0.133 0.000 1.112 158 N CA 0.405 53.325 53.050 -0.216 0.000 0.733 158 N CB -1.415 36.962 38.487 -0.184 0.000 1.097 158 N HN 0.286 nan 8.380 nan 0.000 0.558 159 Y N -0.363 119.981 120.300 0.073 0.000 2.519 159 Y HA 0.665 5.498 4.550 0.471 0.000 0.324 159 Y C 1.167 177.119 175.900 0.085 0.000 1.214 159 Y CA -0.996 57.152 58.100 0.079 0.000 1.260 159 Y CB 1.199 39.715 38.460 0.094 0.000 1.311 159 Y HN 0.172 nan 8.280 nan 0.000 0.505 160 S N -0.527 115.342 115.700 0.281 0.000 2.600 160 S HA 0.835 5.584 4.470 0.465 0.000 0.300 160 S C -1.380 173.341 174.600 0.201 0.000 1.087 160 S CA -0.820 57.517 58.200 0.229 0.000 0.965 160 S CB 1.553 64.897 63.200 0.240 0.000 1.089 160 S HN 0.305 nan 8.310 nan 0.000 0.496 161 V N 2.085 122.094 119.914 0.159 0.000 2.417 161 V HA 0.362 4.761 4.120 0.465 0.000 0.291 161 V C -0.028 176.072 176.094 0.010 0.000 1.024 161 V CA -0.889 61.466 62.300 0.091 0.000 0.861 161 V CB 1.479 33.346 31.823 0.073 0.000 0.985 161 V HN 0.838 nan 8.190 nan 0.000 0.436 162 V N 7.003 126.956 119.914 0.065 0.000 2.599 162 V HA 0.086 4.485 4.120 0.465 0.000 0.300 162 V C 1.399 177.456 176.094 -0.061 0.000 1.034 162 V CA 0.155 62.486 62.300 0.052 0.000 1.115 162 V CB 0.614 32.520 31.823 0.138 0.000 0.934 162 V HN 0.837 nan 8.190 nan 0.000 0.485 163 R N 2.342 122.702 120.500 -0.233 0.000 2.237 163 R HA 0.102 4.721 4.340 0.465 0.000 0.195 163 R C 1.074 177.307 176.300 -0.111 0.000 0.956 163 R CA 0.267 56.149 56.100 -0.363 0.000 1.029 163 R CB -0.094 29.744 30.300 -0.771 0.000 0.972 163 R HN 0.675 nan 8.270 nan 0.000 0.493 164 D N -0.240 120.080 120.400 -0.134 0.000 2.323 164 D HA -0.004 4.915 4.640 0.465 0.000 0.209 164 D C -0.177 175.683 176.300 -0.733 0.000 0.973 164 D CA 0.874 54.643 54.000 -0.384 0.000 0.874 164 D CB 0.261 40.810 40.800 -0.418 0.000 0.930 164 D HN 0.138 nan 8.370 nan 0.000 0.521 165 Y N -0.477 119.852 120.300 0.048 0.000 2.477 165 Y HA 0.372 5.205 4.550 0.472 0.000 0.347 165 Y C 0.615 176.573 175.900 0.097 0.000 0.981 165 Y CA -0.991 57.145 58.100 0.060 0.000 1.033 165 Y CB 2.181 40.650 38.460 0.014 0.000 1.245 165 Y HN -0.300 nan 8.280 nan 0.000 0.455 166 T N -1.435 113.262 114.554 0.238 0.000 2.812 166 T HA 0.789 5.418 4.350 0.465 0.000 0.294 166 T C 0.091 174.947 174.700 0.261 0.000 1.159 166 T CA -0.718 61.501 62.100 0.198 0.000 1.008 166 T CB 1.460 70.402 68.868 0.124 0.000 1.289 166 T HN 0.873 nan 8.240 nan 0.000 0.514 167 G N -0.178 108.749 108.800 0.210 0.000 2.621 167 G HA2 0.610 4.849 3.960 0.465 0.000 0.271 167 G HA3 0.610 4.849 3.960 0.465 0.000 0.271 167 G C -0.698 174.352 174.900 0.249 0.000 1.236 167 G CA -0.512 44.717 45.100 0.214 0.000 0.958 167 G HN 1.325 nan 8.290 nan 0.000 0.512 168 H N -3.628 115.574 119.070 0.220 0.000 3.064 168 H HA 0.570 5.404 4.556 0.464 0.000 0.352 168 H C 0.218 175.709 175.328 0.272 0.000 1.260 168 H CA -0.711 55.464 56.048 0.211 0.000 1.160 168 H CB 0.508 30.426 29.762 0.259 0.000 1.879 168 H HN 0.821 nan 8.280 nan 0.000 0.544 169 G N 0.728 109.717 108.800 0.315 0.000 2.562 169 G HA2 0.364 4.602 3.960 0.465 0.000 0.233 169 G HA3 0.364 4.602 3.960 0.465 0.000 0.233 169 G C -0.490 174.626 174.900 0.360 0.000 1.266 169 G CA 0.172 45.475 45.100 0.338 0.000 0.852 169 G HN 0.876 nan 8.290 nan 0.000 0.581 170 I N -0.077 120.692 120.570 0.331 0.000 2.947 170 I HA 0.634 5.083 4.170 0.465 0.000 0.301 170 I C 0.432 176.741 176.117 0.321 0.000 1.453 170 I CA 0.240 61.701 61.300 0.269 0.000 0.984 170 I CB 1.784 39.928 38.000 0.239 0.000 1.333 170 I HN 1.036 nan 8.210 nan 0.000 0.475 171 G N 4.045 113.000 108.800 0.259 0.000 2.168 171 G HA2 0.014 4.253 3.960 0.465 0.000 0.066 171 G HA3 0.014 4.253 3.960 0.465 0.000 0.066 171 G C 0.124 175.128 174.900 0.173 0.000 0.769 171 G CA -0.264 45.092 45.100 0.427 0.000 1.176 171 G HN 0.525 nan 8.290 nan 0.000 0.423 172 R N -0.219 120.179 120.500 -0.171 0.000 2.299 172 R HA 0.427 5.046 4.340 0.465 0.000 0.197 172 R C 0.121 176.367 176.300 -0.090 0.000 0.971 172 R CA 0.402 56.290 56.100 -0.353 0.000 1.030 172 R CB 0.365 30.356 30.300 -0.514 0.000 0.932 172 R HN 0.176 nan 8.270 nan 0.000 0.477 173 V N 0.163 119.974 119.914 -0.172 0.000 2.769 173 V HA 0.098 4.497 4.120 0.465 0.000 0.312 173 V C 0.311 176.000 176.094 -0.675 0.000 1.061 173 V CA -0.721 61.389 62.300 -0.318 0.000 0.931 173 V CB 1.698 33.475 31.823 -0.078 0.000 1.010 173 V HN -0.047 nan 8.190 nan 0.000 0.433 174 F N 2.399 121.660 119.950 -1.148 0.000 2.060 174 F HA 0.030 4.836 4.527 0.466 0.000 0.295 174 F C 1.043 176.376 175.800 -0.778 0.000 1.120 174 F CA 1.372 58.671 58.000 -1.167 0.000 1.205 174 F CB -0.206 38.156 39.000 -1.063 0.000 0.986 174 F HN 0.591 nan 8.300 nan 0.000 0.470 175 H N -0.039 118.984 119.070 -0.079 0.000 2.725 175 H HA 0.301 5.136 4.556 0.466 0.000 0.283 175 H C -0.709 174.642 175.328 0.038 0.000 1.110 175 H CA -0.722 55.250 56.048 -0.127 0.000 1.289 175 H CB 0.634 30.205 29.762 -0.319 0.000 1.400 175 H HN -0.009 nan 8.280 nan 0.000 0.493 176 D N 1.137 121.666 120.400 0.216 0.000 2.621 176 D HA 0.280 5.199 4.640 0.465 0.000 0.255 176 D C -0.194 176.215 176.300 0.183 0.000 1.122 176 D CA -0.786 53.315 54.000 0.168 0.000 1.096 176 D CB 1.447 42.340 40.800 0.155 0.000 1.282 176 D HN 0.158 nan 8.370 nan 0.000 0.619 177 K N 0.941 121.420 120.400 0.132 0.000 2.154 177 K HA 0.422 5.021 4.320 0.465 0.000 0.264 177 K C -2.003 174.663 176.600 0.110 0.000 1.008 177 K CA -1.357 54.990 56.287 0.101 0.000 0.937 177 K CB 0.847 33.383 32.500 0.061 0.000 1.002 177 K HN 0.349 nan 8.250 nan 0.000 0.469 178 P HA 0.223 nan 4.420 nan 0.000 0.287 178 P C -0.702 176.610 177.300 0.019 0.000 1.296 178 P CA -0.657 62.449 63.100 0.010 0.000 0.811 178 P CB 0.696 32.363 31.700 -0.056 0.000 1.211 179 S N 0.179 115.881 115.700 0.004 0.000 2.548 179 S HA 0.271 5.019 4.470 0.465 0.000 0.277 179 S C 0.427 174.992 174.600 -0.058 0.000 1.315 179 S CA -0.278 57.932 58.200 0.017 0.000 1.050 179 S CB -0.301 62.905 63.200 0.010 0.000 0.918 179 S HN 0.204 nan 8.310 nan 0.000 0.497 180 I N 4.430 124.977 120.570 -0.038 0.000 2.313 180 I HA 0.233 4.682 4.170 0.465 0.000 0.286 180 I C -0.437 175.651 176.117 -0.048 0.000 1.091 180 I CA -0.655 60.582 61.300 -0.105 0.000 1.216 180 I CB -0.436 37.510 38.000 -0.090 0.000 1.434 180 I HN 0.363 nan 8.210 nan 0.000 0.487 181 L N 6.067 127.218 121.223 -0.120 0.000 2.439 181 L HA 0.194 4.813 4.340 0.465 0.000 0.269 181 L C 1.554 178.375 176.870 -0.082 0.000 1.179 181 L CA 0.520 55.268 54.840 -0.153 0.000 0.828 181 L CB 0.075 41.843 42.059 -0.485 0.000 1.106 181 L HN 0.377 nan 8.230 nan 0.000 0.467 182 N N 1.561 120.309 118.700 0.079 0.000 2.268 182 N HA 0.038 5.057 4.740 0.465 0.000 0.204 182 N C -0.990 174.645 175.510 0.207 0.000 1.124 182 N CA 0.201 53.333 53.050 0.137 0.000 0.838 182 N CB 0.233 38.821 38.487 0.167 0.000 0.994 182 N HN 0.599 nan 8.380 nan 0.000 0.489 183 Y N -2.336 117.965 120.300 0.002 0.000 2.562 183 Y HA 0.805 5.635 4.550 0.467 0.000 0.345 183 Y C 0.131 176.044 175.900 0.023 0.000 1.045 183 Y CA -1.334 56.768 58.100 0.003 0.000 1.028 183 Y CB 1.167 39.604 38.460 -0.038 0.000 1.297 183 Y HN -0.065 nan 8.280 nan 0.000 0.463 184 G N -0.022 108.828 108.800 0.082 0.000 2.315 184 G HA2 0.606 4.845 3.960 0.465 0.000 0.294 184 G HA3 0.606 4.845 3.960 0.465 0.000 0.294 184 G C -2.107 172.895 174.900 0.171 0.000 1.300 184 G CA -0.509 44.601 45.100 0.016 0.000 0.843 184 G HN 1.028 nan 8.290 nan 0.000 0.527 185 R N -0.162 120.390 120.500 0.087 0.000 2.589 185 R HA 0.803 5.422 4.340 0.465 0.000 0.293 185 R C 0.081 176.338 176.300 -0.071 0.000 0.963 185 R CA -0.734 55.400 56.100 0.056 0.000 0.905 185 R CB 0.831 31.140 30.300 0.016 0.000 1.144 185 R HN 0.822 nan 8.270 nan 0.000 0.459 186 N N 0.775 119.283 118.700 -0.321 0.000 2.412 186 N HA 0.237 5.256 4.740 0.465 0.000 0.254 186 N C 1.335 176.737 175.510 -0.180 0.000 1.232 186 N CA 1.925 54.761 53.050 -0.356 0.000 0.880 186 N CB 0.898 38.969 38.487 -0.693 0.000 1.076 186 N HN 1.275 nan 8.380 nan 0.000 0.458 187 G N 0.828 109.562 108.800 -0.110 0.000 2.153 187 G HA2 -0.263 3.976 3.960 0.465 0.000 0.252 187 G HA3 -0.263 3.976 3.960 0.465 0.000 0.252 187 G C 0.211 175.077 174.900 -0.057 0.000 0.994 187 G CA 0.892 45.949 45.100 -0.073 0.000 0.698 187 G HN 0.897 nan 8.290 nan 0.000 0.521 188 T N -2.302 112.218 114.554 -0.057 0.000 2.950 188 T HA 0.937 5.566 4.350 0.465 0.000 0.288 188 T C 0.866 175.536 174.700 -0.051 0.000 1.035 188 T CA 0.396 62.467 62.100 -0.048 0.000 1.028 188 T CB 2.460 71.300 68.868 -0.047 0.000 1.109 188 T HN 2.292 nan 8.240 nan 0.000 0.514 189 G N 0.575 109.346 108.800 -0.049 0.000 2.728 189 G HA2 0.153 4.392 3.960 0.465 0.000 0.294 189 G HA3 0.153 4.392 3.960 0.465 0.000 0.294 189 G C -0.505 174.368 174.900 -0.045 0.000 1.342 189 G CA -0.484 44.583 45.100 -0.056 0.000 0.866 189 G HN 1.688 nan 8.290 nan 0.000 0.534 190 L N -2.037 119.156 121.223 -0.049 0.000 2.472 190 L HA 0.772 5.390 4.340 0.465 0.000 0.260 190 L C 0.841 177.695 176.870 -0.027 0.000 1.209 190 L CA -0.018 54.802 54.840 -0.034 0.000 0.817 190 L CB 0.128 42.167 42.059 -0.033 0.000 1.106 190 L HN 0.674 nan 8.230 nan 0.000 0.479 191 T N 3.018 117.567 114.554 -0.009 0.000 2.780 191 T HA 0.457 5.086 4.350 0.465 0.000 0.294 191 T C 0.324 175.040 174.700 0.026 0.000 0.949 191 T CA -0.376 61.729 62.100 0.008 0.000 1.074 191 T CB 0.260 69.136 68.868 0.013 0.000 0.910 191 T HN 0.457 nan 8.240 nan 0.000 0.501 192 L N 3.782 125.033 121.223 0.046 0.000 2.461 192 L HA 0.322 4.941 4.340 0.465 0.000 0.272 192 L C 0.706 177.638 176.870 0.105 0.000 1.197 192 L CA -0.103 54.795 54.840 0.096 0.000 0.836 192 L CB 0.223 42.368 42.059 0.144 0.000 1.105 192 L HN 0.354 nan 8.230 nan 0.000 0.477 193 K N 2.342 122.821 120.400 0.131 0.000 2.422 193 K HA 0.261 4.860 4.320 0.465 0.000 0.251 193 K C -0.777 175.915 176.600 0.154 0.000 0.933 193 K CA -0.856 55.500 56.287 0.115 0.000 0.798 193 K CB 2.051 34.602 32.500 0.084 0.000 1.238 193 K HN 0.504 nan 8.250 nan 0.000 0.428 194 E N 0.208 120.491 120.200 0.138 0.000 2.608 194 E HA 0.022 4.651 4.350 0.465 0.000 0.259 194 E C 0.584 177.308 176.600 0.207 0.000 0.951 194 E CA 1.499 58.003 56.400 0.173 0.000 0.945 194 E CB 0.057 29.825 29.700 0.114 0.000 0.916 194 E HN 0.781 nan 8.360 nan 0.000 0.477 195 G N 3.698 112.701 108.800 0.338 0.000 2.176 195 G HA2 -0.273 3.966 3.960 0.465 0.000 0.232 195 G HA3 -0.273 3.966 3.960 0.465 0.000 0.232 195 G C 0.247 175.176 174.900 0.050 0.000 0.986 195 G CA 0.145 45.431 45.100 0.309 0.000 0.643 195 G HN 0.517 nan 8.290 nan 0.000 0.522 196 M N 0.689 120.380 119.600 0.152 0.000 2.217 196 M HA 0.581 5.340 4.480 0.465 0.000 0.354 196 M C -0.363 176.086 176.300 0.248 0.000 1.225 196 M CA 0.164 55.580 55.300 0.194 0.000 1.137 196 M CB 0.382 33.193 32.600 0.352 0.000 1.576 196 M HN 0.040 nan 8.290 nan 0.000 0.461 197 F N 3.568 123.653 119.950 0.225 0.000 2.508 197 F HA 0.752 5.558 4.527 0.464 0.000 0.325 197 F C -0.356 175.544 175.800 0.167 0.000 1.090 197 F CA -1.497 56.517 58.000 0.024 0.000 0.945 197 F CB 1.176 40.138 39.000 -0.063 0.000 1.156 197 F HN 0.514 nan 8.300 nan 0.000 0.463 198 F N -1.727 118.375 119.950 0.253 0.000 2.807 198 F HA 0.656 5.461 4.527 0.463 0.000 0.316 198 F C -0.730 175.078 175.800 0.012 0.000 1.162 198 F CA -1.497 56.565 58.000 0.103 0.000 0.910 198 F CB 0.807 39.855 39.000 0.080 0.000 1.314 198 F HN 0.435 nan 8.300 nan 0.000 0.454 199 T N -0.523 114.110 114.554 0.132 0.000 2.928 199 T HA 0.774 5.403 4.350 0.465 0.000 0.284 199 T C -1.031 173.787 174.700 0.197 0.000 1.008 199 T CA -0.711 61.411 62.100 0.035 0.000 1.057 199 T CB 1.625 70.372 68.868 -0.202 0.000 1.018 199 T HN 0.770 nan 8.240 nan 0.000 0.493 200 V N 3.157 123.156 119.914 0.141 0.000 2.407 200 V HA 0.471 4.869 4.120 0.465 0.000 0.291 200 V C -0.142 176.013 176.094 0.101 0.000 1.018 200 V CA -0.732 61.649 62.300 0.134 0.000 0.842 200 V CB 0.986 32.870 31.823 0.101 0.000 0.996 200 V HN 1.113 nan 8.190 nan 0.000 0.426 201 E N 4.762 125.030 120.200 0.113 0.000 3.909 201 E HA 0.313 4.942 4.350 0.465 0.000 0.236 201 E C -3.010 173.665 176.600 0.125 0.000 1.222 201 E CA -1.570 54.905 56.400 0.125 0.000 1.205 201 E CB 1.388 31.184 29.700 0.160 0.000 1.249 201 E HN 0.472 nan 8.360 nan 0.000 0.411 202 P HA 0.059 nan 4.420 nan 0.000 0.271 202 P C -0.538 176.829 177.300 0.111 0.000 1.216 202 P CA -0.041 63.127 63.100 0.113 0.000 0.776 202 P CB 0.882 32.640 31.700 0.096 0.000 0.881 203 M N 3.821 123.485 119.600 0.106 0.000 2.167 203 M HA 0.388 5.147 4.480 0.465 0.000 0.333 203 M C -0.363 175.988 176.300 0.086 0.000 1.030 203 M CA -0.501 54.848 55.300 0.080 0.000 0.963 203 M CB 1.315 33.956 32.600 0.067 0.000 1.589 203 M HN 0.129 nan 8.290 nan 0.000 0.431 204 I N 3.513 124.123 120.570 0.066 0.000 2.465 204 I HA 0.426 4.875 4.170 0.465 0.000 0.291 204 I C -0.623 175.497 176.117 0.006 0.000 1.014 204 I CA -0.807 60.531 61.300 0.064 0.000 1.093 204 I CB 1.589 39.631 38.000 0.069 0.000 1.267 204 I HN 0.608 nan 8.210 nan 0.000 0.431 205 N N 3.845 122.571 118.700 0.044 0.000 2.443 205 N HA 0.469 5.488 4.740 0.465 0.000 0.295 205 N C 0.844 176.358 175.510 0.006 0.000 1.076 205 N CA -0.464 52.599 53.050 0.023 0.000 0.919 205 N CB 2.044 40.578 38.487 0.079 0.000 1.176 205 N HN 0.674 nan 8.380 nan 0.000 0.487 206 A N 1.068 123.864 122.820 -0.039 0.000 2.015 206 A HA 0.121 4.720 4.320 0.465 0.000 0.219 206 A C 1.279 178.963 177.584 0.167 0.000 1.163 206 A CA 1.687 53.753 52.037 0.049 0.000 0.646 206 A CB -0.543 18.465 19.000 0.014 0.000 0.806 206 A HN 0.651 nan 8.150 nan 0.000 0.448 207 G N -0.789 108.069 108.800 0.097 0.000 3.392 207 G HA2 0.364 4.603 3.960 0.465 0.000 0.188 207 G HA3 0.364 4.603 3.960 0.465 0.000 0.188 207 G C -0.201 174.734 174.900 0.058 0.000 1.485 207 G CA -0.463 44.680 45.100 0.071 0.000 0.943 207 G HN 0.318 nan 8.290 nan 0.000 0.627 208 N N -0.120 118.583 118.700 0.005 0.000 2.463 208 N HA 0.203 5.222 4.740 0.465 0.000 0.270 208 N C 0.752 176.254 175.510 -0.014 0.000 1.205 208 N CA -0.292 52.717 53.050 -0.068 0.000 0.974 208 N CB 0.988 39.384 38.487 -0.151 0.000 1.197 208 N HN 0.598 nan 8.380 nan 0.000 0.504 209 Y N -1.313 118.997 120.300 0.016 0.000 2.544 209 Y HA 0.224 5.050 4.550 0.459 0.000 0.286 209 Y C -0.473 175.434 175.900 0.012 0.000 1.141 209 Y CA -0.684 57.421 58.100 0.008 0.000 1.299 209 Y CB -0.233 38.213 38.460 -0.025 0.000 1.030 209 Y HN 0.243 nan 8.280 nan 0.000 0.543 210 D N 2.249 122.705 120.400 0.093 0.000 2.424 210 D HA 0.216 5.135 4.640 0.465 0.000 0.244 210 D C 0.414 176.787 176.300 0.122 0.000 1.134 210 D CA 0.741 54.816 54.000 0.126 0.000 0.881 210 D CB 1.016 41.818 40.800 0.002 0.000 1.191 210 D HN 0.421 nan 8.370 nan 0.000 0.445 211 T N -1.209 113.432 114.554 0.144 0.000 2.926 211 T HA 0.764 5.393 4.350 0.465 0.000 0.289 211 T C -0.408 174.367 174.700 0.125 0.000 1.054 211 T CA -0.970 61.215 62.100 0.143 0.000 1.015 211 T CB 0.993 69.987 68.868 0.210 0.000 1.167 211 T HN 0.287 nan 8.240 nan 0.000 0.526 212 I N 1.178 121.816 120.570 0.114 0.000 2.582 212 I HA 0.441 4.890 4.170 0.465 0.000 0.292 212 I C -1.224 174.953 176.117 0.100 0.000 1.066 212 I CA -1.205 60.154 61.300 0.097 0.000 1.053 212 I CB 2.195 40.240 38.000 0.074 0.000 1.241 212 I HN 0.531 nan 8.210 nan 0.000 0.421 213 L N 4.938 126.222 121.223 0.101 0.000 2.292 213 L HA 0.424 5.043 4.340 0.465 0.000 0.284 213 L C 0.466 177.376 176.870 0.066 0.000 1.065 213 L CA 0.334 55.230 54.840 0.092 0.000 0.806 213 L CB 1.626 43.744 42.059 0.099 0.000 1.175 213 L HN 0.659 nan 8.230 nan 0.000 0.431 214 S N 3.587 119.329 115.700 0.072 0.000 2.544 214 S HA 0.043 4.792 4.470 0.465 0.000 0.290 214 S C 1.143 175.770 174.600 0.045 0.000 1.276 214 S CA 0.061 58.300 58.200 0.066 0.000 1.075 214 S CB 0.189 63.441 63.200 0.087 0.000 0.849 214 S HN 0.778 nan 8.310 nan 0.000 0.494 215 K N 4.098 124.521 120.400 0.037 0.000 2.365 215 K HA 0.038 4.637 4.320 0.465 0.000 0.199 215 K C 1.467 178.082 176.600 0.025 0.000 1.045 215 K CA 0.921 57.222 56.287 0.023 0.000 0.962 215 K CB -0.106 32.406 32.500 0.020 0.000 0.759 215 K HN 0.615 nan 8.250 nan 0.000 0.469 216 L N 0.666 121.911 121.223 0.037 0.000 2.168 216 L HA -0.074 4.545 4.340 0.465 0.000 0.203 216 L C 1.654 178.554 176.870 0.051 0.000 1.078 216 L CA 0.985 55.848 54.840 0.038 0.000 0.780 216 L CB -0.232 41.850 42.059 0.038 0.000 0.939 216 L HN 0.201 nan 8.230 nan 0.000 0.451 217 D N -1.422 119.024 120.400 0.077 0.000 2.441 217 D HA 0.100 5.019 4.640 0.465 0.000 0.210 217 D C 1.446 177.847 176.300 0.167 0.000 1.102 217 D CA 0.605 54.680 54.000 0.125 0.000 0.840 217 D CB 0.473 41.356 40.800 0.139 0.000 0.990 217 D HN 0.183 nan 8.370 nan 0.000 0.505 218 G N -0.494 108.344 108.800 0.063 0.000 2.168 218 G HA2 -0.325 3.914 3.960 0.465 0.000 0.263 218 G HA3 -0.325 3.914 3.960 0.465 0.000 0.263 218 G C 0.473 175.218 174.900 -0.258 0.000 0.977 218 G CA 0.608 45.646 45.100 -0.103 0.000 0.659 218 G HN 0.408 nan 8.290 nan 0.000 0.533 219 W N -0.842 120.527 121.300 0.115 0.000 4.359 219 W HA 0.313 5.242 4.660 0.448 0.000 0.200 219 W C 1.128 177.739 176.519 0.152 0.000 1.068 219 W CA 0.545 57.998 57.345 0.179 0.000 1.787 219 W CB 0.096 29.722 29.460 0.276 0.000 0.717 219 W HN 0.131 nan 8.180 nan 0.000 0.930 220 T N 3.002 117.762 114.554 0.344 0.000 2.817 220 T HA 0.284 4.913 4.350 0.465 0.000 0.295 220 T C -0.069 174.684 174.700 0.090 0.000 0.958 220 T CA 0.264 62.484 62.100 0.200 0.000 1.157 220 T CB 0.599 69.549 68.868 0.137 0.000 0.898 220 T HN -0.351 nan 8.240 nan 0.000 0.536 221 V N 5.235 125.142 119.914 -0.011 0.000 2.427 221 V HA 0.582 4.981 4.120 0.465 0.000 0.286 221 V C 0.689 176.757 176.094 -0.045 0.000 1.034 221 V CA -0.790 61.465 62.300 -0.074 0.000 0.893 221 V CB 1.493 33.116 31.823 -0.335 0.000 0.982 221 V HN 1.090 nan 8.190 nan 0.000 0.452 222 T N -0.007 114.561 114.554 0.024 0.000 2.930 222 T HA 0.586 5.215 4.350 0.465 0.000 0.290 222 T C -0.042 174.715 174.700 0.095 0.000 1.052 222 T CA -0.611 61.526 62.100 0.061 0.000 1.017 222 T CB 1.697 70.652 68.868 0.146 0.000 1.137 222 T HN 0.737 nan 8.240 nan 0.000 0.511 223 T N -0.785 113.842 114.554 0.123 0.000 2.884 223 T HA 0.263 4.892 4.350 0.465 0.000 0.298 223 T C 1.218 175.970 174.700 0.088 0.000 0.998 223 T CA -0.761 61.401 62.100 0.102 0.000 1.124 223 T CB 1.078 70.005 68.868 0.098 0.000 0.931 223 T HN 0.837 nan 8.240 nan 0.000 0.531 224 R N 1.637 122.175 120.500 0.064 0.000 2.105 224 R HA -0.142 4.477 4.340 0.465 0.000 0.239 224 R C 1.390 177.700 176.300 0.016 0.000 1.135 224 R CA 2.046 58.169 56.100 0.039 0.000 0.967 224 R CB -0.301 30.015 30.300 0.026 0.000 0.861 224 R HN 0.890 nan 8.270 nan 0.000 0.442 225 D N -0.568 119.838 120.400 0.010 0.000 2.340 225 D HA -0.035 4.884 4.640 0.465 0.000 0.220 225 D C -0.039 176.251 176.300 -0.017 0.000 1.039 225 D CA 0.079 54.075 54.000 -0.007 0.000 0.866 225 D CB 0.015 40.808 40.800 -0.011 0.000 0.913 225 D HN 0.186 nan 8.370 nan 0.000 0.523 226 K N -0.248 120.146 120.400 -0.010 0.000 3.274 226 K HA -0.180 4.419 4.320 0.465 0.000 0.300 226 K C -0.036 176.554 176.600 -0.017 0.000 1.230 226 K CA 0.821 57.067 56.287 -0.068 0.000 0.884 226 K CB -2.112 30.266 32.500 -0.203 0.000 1.242 226 K HN 0.525 nan 8.250 nan 0.000 0.467 227 S N 0.213 115.930 115.700 0.028 0.000 2.600 227 S HA 0.373 5.122 4.470 0.465 0.000 0.265 227 S C 0.707 175.351 174.600 0.072 0.000 1.325 227 S CA -0.920 57.304 58.200 0.040 0.000 1.002 227 S CB 0.963 64.186 63.200 0.038 0.000 0.921 227 S HN 0.266 nan 8.310 nan 0.000 0.554 228 L N 1.717 122.970 121.223 0.050 0.000 2.467 228 L HA 0.379 4.998 4.340 0.465 0.000 0.270 228 L C 0.707 177.581 176.870 0.007 0.000 1.205 228 L CA -0.120 54.744 54.840 0.041 0.000 0.828 228 L CB 0.936 43.002 42.059 0.012 0.000 1.101 228 L HN 0.809 nan 8.230 nan 0.000 0.479 229 S N 1.154 116.855 115.700 0.003 0.000 2.547 229 S HA 0.831 5.579 4.470 0.465 0.000 0.281 229 S C -0.916 173.667 174.600 -0.027 0.000 1.118 229 S CA -0.428 57.763 58.200 -0.014 0.000 0.947 229 S CB 1.689 64.892 63.200 0.005 0.000 1.053 229 S HN 0.716 nan 8.310 nan 0.000 0.482 230 A N 3.039 125.841 122.820 -0.030 0.000 2.423 230 A HA 0.882 5.481 4.320 0.465 0.000 0.304 230 A C -0.922 176.664 177.584 0.003 0.000 1.104 230 A CA -0.649 51.375 52.037 -0.022 0.000 0.757 230 A CB 1.867 20.871 19.000 0.007 0.000 1.313 230 A HN 0.782 nan 8.150 nan 0.000 0.423 231 Q N 0.334 120.103 119.800 -0.051 0.000 2.340 231 Q HA 0.694 5.313 4.340 0.465 0.000 0.276 231 Q C -2.195 173.733 176.000 -0.120 0.000 1.048 231 Q CA -0.406 55.395 55.803 -0.004 0.000 0.832 231 Q CB 1.712 30.438 28.738 -0.020 0.000 1.373 231 Q HN 0.649 nan 8.270 nan 0.000 0.409 232 F N 0.667 120.624 119.950 0.012 0.000 2.603 232 F HA 0.555 5.364 4.527 0.470 0.000 0.317 232 F C -0.420 175.352 175.800 -0.046 0.000 1.066 232 F CA -0.603 57.388 58.000 -0.015 0.000 0.941 232 F CB 2.444 41.435 39.000 -0.015 0.000 1.291 232 F HN 0.559 nan 8.300 nan 0.000 0.472 233 E N 0.961 121.219 120.200 0.095 0.000 2.343 233 E HA 0.375 5.004 4.350 0.465 0.000 0.278 233 E C -1.910 174.653 176.600 -0.063 0.000 0.910 233 E CA -0.666 55.763 56.400 0.047 0.000 0.757 233 E CB 1.485 31.244 29.700 0.098 0.000 1.218 233 E HN 0.581 nan 8.360 nan 0.000 0.435 234 H N 1.061 120.175 119.070 0.073 0.000 2.821 234 H HA 0.414 5.251 4.556 0.467 0.000 0.373 234 H C -0.907 174.428 175.328 0.011 0.000 1.165 234 H CA -0.554 55.517 56.048 0.039 0.000 1.154 234 H CB 2.331 32.082 29.762 -0.019 0.000 1.765 234 H HN 0.416 nan 8.280 nan 0.000 0.549 235 T N 3.719 118.379 114.554 0.176 0.000 2.795 235 T HA 0.525 5.154 4.350 0.465 0.000 0.282 235 T C 0.638 175.333 174.700 -0.008 0.000 0.980 235 T CA -0.586 61.567 62.100 0.089 0.000 1.012 235 T CB 0.260 69.207 68.868 0.133 0.000 0.936 235 T HN 0.479 nan 8.240 nan 0.000 0.457 236 I N -0.486 119.974 120.570 -0.183 0.000 3.042 236 I HA 0.992 5.441 4.170 0.465 0.000 0.310 236 I C -0.251 175.594 176.117 -0.454 0.000 1.117 236 I CA -1.259 59.755 61.300 -0.476 0.000 1.003 236 I CB 2.319 40.042 38.000 -0.461 0.000 1.228 236 I HN 0.688 nan 8.210 nan 0.000 0.443 237 G N 2.054 110.523 108.800 -0.551 0.000 2.519 237 G HA2 0.597 4.836 3.960 0.465 0.000 0.307 237 G HA3 0.597 4.836 3.960 0.465 0.000 0.307 237 G C -1.241 173.708 174.900 0.081 0.000 1.266 237 G CA -0.727 44.353 45.100 -0.033 0.000 0.970 237 G HN 0.512 nan 8.290 nan 0.000 0.481 238 V N 1.838 121.899 119.914 0.245 0.000 2.432 238 V HA 0.432 4.831 4.120 0.465 0.000 0.271 238 V C 1.088 177.400 176.094 0.364 0.000 1.046 238 V CA -0.260 62.205 62.300 0.275 0.000 0.945 238 V CB 0.422 32.414 31.823 0.281 0.000 0.992 238 V HN 1.028 nan 8.190 nan 0.000 0.471 239 T N 2.128 116.818 114.554 0.226 0.000 2.888 239 T HA 0.500 5.129 4.350 0.465 0.000 0.283 239 T C 1.509 176.245 174.700 0.061 0.000 1.013 239 T CA 0.047 62.214 62.100 0.112 0.000 0.938 239 T CB 1.001 69.868 68.868 -0.002 0.000 1.298 239 T HN 0.609 nan 8.240 nan 0.000 0.580 240 K N 0.122 120.517 120.400 -0.009 0.000 2.209 240 K HA -0.046 4.553 4.320 0.465 0.000 0.204 240 K C 1.221 177.827 176.600 0.010 0.000 1.048 240 K CA 1.846 58.132 56.287 -0.001 0.000 0.940 240 K CB -1.095 31.386 32.500 -0.031 0.000 0.729 240 K HN 0.949 nan 8.250 nan 0.000 0.451 241 D N -4.020 116.379 120.400 -0.002 0.000 2.651 241 D HA 0.310 5.229 4.640 0.465 0.000 0.280 241 D C 0.608 176.911 176.300 0.005 0.000 1.496 241 D CA 0.470 54.472 54.000 0.003 0.000 0.792 241 D CB 0.002 40.793 40.800 -0.015 0.000 1.144 241 D HN 0.433 nan 8.370 nan 0.000 0.470 242 G N -0.184 108.628 108.800 0.019 0.000 2.637 242 G HA2 0.465 4.704 3.960 0.465 0.000 0.112 242 G HA3 0.465 4.704 3.960 0.465 0.000 0.112 242 G C -1.582 173.384 174.900 0.110 0.000 1.181 242 G CA -0.344 44.775 45.100 0.032 0.000 1.150 242 G HN 0.277 nan 8.290 nan 0.000 0.561 243 F N -0.479 119.457 119.950 -0.023 0.000 2.643 243 F HA 0.917 5.724 4.527 0.467 0.000 0.314 243 F C -0.927 174.796 175.800 -0.128 0.000 1.096 243 F CA -1.131 56.828 58.000 -0.069 0.000 0.953 243 F CB 2.339 41.281 39.000 -0.097 0.000 1.345 243 F HN 0.615 nan 8.300 nan 0.000 0.468 244 E N 2.013 122.209 120.200 -0.007 0.000 2.263 244 E HA 0.507 5.136 4.350 0.465 0.000 0.268 244 E C -1.804 174.546 176.600 -0.417 0.000 0.884 244 E CA -0.722 55.542 56.400 -0.226 0.000 0.766 244 E CB 2.019 31.564 29.700 -0.259 0.000 1.196 244 E HN 0.762 nan 8.360 nan 0.000 0.416 245 I N 5.203 125.614 120.570 -0.264 0.000 2.342 245 I HA 0.147 4.596 4.170 0.465 0.000 0.291 245 I C 0.196 176.092 176.117 -0.369 0.000 1.010 245 I CA -0.389 60.685 61.300 -0.377 0.000 1.308 245 I CB 0.584 38.377 38.000 -0.344 0.000 1.400 245 I HN 0.679 nan 8.210 nan 0.000 0.488 246 F N 2.008 121.867 119.950 -0.152 0.000 2.754 246 F HA -0.010 4.795 4.527 0.464 0.000 0.297 246 F C 2.013 177.760 175.800 -0.088 0.000 1.122 246 F CA 0.177 58.091 58.000 -0.145 0.000 1.400 246 F CB -0.207 38.656 39.000 -0.227 0.000 1.117 246 F HN 0.468 nan 8.300 nan 0.000 0.587 247 T N -1.910 112.700 114.554 0.094 0.000 3.266 247 T HA 0.361 4.990 4.350 0.465 0.000 0.278 247 T C 0.210 175.010 174.700 0.167 0.000 1.010 247 T CA -0.161 62.036 62.100 0.162 0.000 0.909 247 T CB -0.792 68.245 68.868 0.283 0.000 1.122 247 T HN -0.089 nan 8.240 nan 0.000 0.536 248 L N 2.295 123.535 121.223 0.030 0.000 2.453 248 L HA 0.246 4.865 4.340 0.465 0.000 0.272 248 L C 1.057 177.991 176.870 0.107 0.000 1.182 248 L CA -0.445 54.437 54.840 0.069 0.000 0.858 248 L CB 0.571 42.627 42.059 -0.006 0.000 1.120 248 L HN 0.303 nan 8.230 nan 0.000 0.474 249 S N 4.174 119.956 115.700 0.137 0.000 2.546 249 S HA 0.065 4.814 4.470 0.465 0.000 0.290 249 S C -1.397 173.231 174.600 0.047 0.000 1.262 249 S CA -1.053 57.194 58.200 0.079 0.000 1.083 249 S CB 0.679 63.917 63.200 0.063 0.000 0.859 249 S HN 0.388 nan 8.310 nan 0.000 0.495 250 P HA -0.017 nan 4.420 nan 0.000 0.218 250 P C 0.473 177.786 177.300 0.021 0.000 1.149 250 P CA 1.143 64.261 63.100 0.030 0.000 0.817 250 P CB 0.138 31.860 31.700 0.035 0.000 0.785 251 K N -0.289 120.120 120.400 0.016 0.000 2.417 251 K HA 0.073 4.672 4.320 0.465 0.000 0.196 251 K C 0.014 176.611 176.600 -0.005 0.000 1.023 251 K CA 0.031 56.322 56.287 0.006 0.000 1.122 251 K CB 0.090 32.591 32.500 0.002 0.000 0.850 251 K HN -0.111 nan 8.250 nan 0.000 0.521 252 K N 0.291 120.689 120.400 -0.002 0.000 3.071 252 K HA -0.190 4.409 4.320 0.465 0.000 0.265 252 K C -0.478 176.095 176.600 -0.045 0.000 1.060 252 K CA 0.752 57.026 56.287 -0.021 0.000 0.767 252 K CB -2.494 29.985 32.500 -0.035 0.000 1.241 252 K HN 0.303 nan 8.250 nan 0.000 0.486 253 L N 1.260 122.475 121.223 -0.013 0.000 2.536 253 L HA 0.112 4.731 4.340 0.465 0.000 0.242 253 L C 1.265 178.190 176.870 0.091 0.000 1.280 253 L CA -0.333 54.531 54.840 0.040 0.000 1.221 253 L CB 0.139 42.132 42.059 -0.111 0.000 1.449 253 L HN 0.059 nan 8.230 nan 0.000 0.405 254 D N 0.864 121.228 120.400 -0.060 0.000 2.183 254 D HA -0.026 4.892 4.640 0.465 0.000 0.205 254 D C -0.068 176.209 176.300 -0.039 0.000 0.962 254 D CA 1.330 55.302 54.000 -0.046 0.000 0.849 254 D CB 0.413 41.123 40.800 -0.151 0.000 0.978 254 D HN 0.386 nan 8.370 nan 0.000 0.488 255 Y N -2.021 118.166 120.300 -0.188 0.000 2.624 255 Y HA 0.487 5.315 4.550 0.464 0.000 0.334 255 Y C -3.050 172.363 175.900 -0.812 0.000 1.155 255 Y CA -2.770 55.118 58.100 -0.353 0.000 1.046 255 Y CB 0.403 38.366 38.460 -0.828 0.000 1.316 255 Y HN -0.305 nan 8.280 nan 0.000 0.457 256 P HA 0.258 nan 4.420 nan 0.000 0.274 256 P C -2.670 174.251 177.300 -0.632 0.000 1.237 256 P CA -1.321 60.913 63.100 -1.443 0.000 0.793 256 P CB 0.875 31.541 31.700 -1.723 0.000 0.977 257 P HA 0.182 nan 4.420 nan 0.000 0.274 257 P C -1.862 175.113 177.300 -0.541 0.000 1.231 257 P CA -0.329 62.456 63.100 -0.526 0.000 0.790 257 P CB 0.743 32.416 31.700 -0.045 0.000 0.951 258 Y N 0.000 120.201 120.300 -0.164 0.000 2.660 258 Y HA 0.000 4.827 4.550 0.462 0.000 0.201 258 Y CA 0.000 58.017 58.100 -0.138 0.000 1.940 258 Y CB 0.000 38.388 38.460 -0.120 0.000 1.050 258 Y HN 0.000 nan 8.280 nan 0.000 0.758