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 3k5e_1_A DATA FIRST_RESID 18 DATA SEQUENCE NIQVVVRCRP FNLAERKASA HSIVECDPVR KEVSVRTGGX XDKSSRKTYT DATA SEQUENCE FDMVFGASTK QIDVYRSVVC PILDEVIMGY NCTIFAYGQT GTGKTFTMEG DATA SEQUENCE ERSPNEEYTW EEDPLAGIIP RTLHQIFEKL TDNGTEFSVK VSLLEIYNEE DATA SEQUENCE LFDLLNPSSD VSERLQMFDD PRNKRGVIIK GLEEITVHNK DEVYQILEKG DATA SEQUENCE AAKRTTAATL MNAYSSRSHS VFSVTIHMKE TTIDGEELVK IGKLNLVDLA DATA SEQUENCE GSENXXXXXX XXXXXXXXXN INQSLLTLGR VITALVERTP HVPYRESKLT DATA SEQUENCE RILQDSLGGR TRTSIIATIS PASLNLEETL STLEYAHRAK NILNKP 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.509 175.510 -0.001 0.000 1.280 18 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 18 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 19 I N 2.870 123.443 120.570 0.005 0.000 2.598 19 I HA 0.034 4.210 4.170 0.009 0.000 0.284 19 I C 0.010 176.146 176.117 0.031 0.000 1.140 19 I CA 0.427 61.744 61.300 0.028 0.000 1.420 19 I CB 0.822 38.843 38.000 0.035 0.000 1.387 19 I HN 0.298 nan 8.210 nan 0.000 0.553 20 Q N 5.413 125.243 119.800 0.049 0.000 2.279 20 Q HA 0.435 4.781 4.340 0.009 0.000 0.256 20 Q C -0.974 175.083 176.000 0.095 0.000 0.937 20 Q CA -0.486 55.354 55.803 0.061 0.000 0.933 20 Q CB 2.142 30.912 28.738 0.052 0.000 1.189 20 Q HN 0.431 nan 8.270 nan 0.000 0.417 21 V N 3.438 123.427 119.914 0.125 0.000 2.448 21 V HA 0.491 4.616 4.120 0.009 0.000 0.295 21 V C -0.237 175.967 176.094 0.184 0.000 1.025 21 V CA -0.780 61.622 62.300 0.169 0.000 0.859 21 V CB 1.614 33.580 31.823 0.239 0.000 0.988 21 V HN 0.612 nan 8.190 nan 0.000 0.431 22 V N 3.535 123.513 119.914 0.106 0.000 2.769 22 V HA 0.856 4.982 4.120 0.009 0.000 0.312 22 V C -0.725 175.329 176.094 -0.067 0.000 1.061 22 V CA -0.646 61.699 62.300 0.075 0.000 0.931 22 V CB 2.134 34.077 31.823 0.200 0.000 1.010 22 V HN 0.486 nan 8.190 nan 0.000 0.433 23 V N 4.455 124.278 119.914 -0.152 0.000 2.513 23 V HA 0.637 4.763 4.120 0.009 0.000 0.299 23 V C 0.025 176.132 176.094 0.020 0.000 1.035 23 V CA -0.621 61.553 62.300 -0.210 0.000 0.889 23 V CB 1.719 33.251 31.823 -0.486 0.000 0.988 23 V HN 1.030 nan 8.190 nan 0.000 0.440 24 R N 3.198 123.712 120.500 0.023 0.000 2.388 24 R HA 0.478 4.824 4.340 0.009 0.000 0.314 24 R C -0.962 175.336 176.300 -0.004 0.000 0.959 24 R CA -0.370 55.774 56.100 0.074 0.000 0.851 24 R CB 1.196 31.533 30.300 0.063 0.000 1.168 24 R HN 0.791 nan 8.270 nan 0.000 0.472 25 C N 5.834 125.127 119.300 -0.012 0.000 2.415 25 C HA 0.359 4.825 4.460 0.009 0.000 0.369 25 C C 0.683 175.616 174.990 -0.096 0.000 1.279 25 C CA -0.602 58.373 59.018 -0.072 0.000 1.886 25 C CB -0.253 27.437 27.740 -0.083 0.000 2.468 25 C HN 0.938 nan 8.230 nan 0.000 0.553 26 R N 6.086 126.499 120.500 -0.145 0.000 2.582 26 R HA 0.551 4.897 4.340 0.009 0.000 0.271 26 R C -2.628 173.526 176.300 -0.242 0.000 1.078 26 R CA -0.735 55.249 56.100 -0.194 0.000 1.127 26 R CB -0.097 30.075 30.300 -0.213 0.000 1.038 26 R HN 0.426 nan 8.270 nan 0.000 0.500 27 P HA 0.041 nan 4.420 nan 0.000 0.274 27 P C -0.827 176.330 177.300 -0.239 0.000 1.260 27 P CA -0.315 62.665 63.100 -0.200 0.000 0.793 27 P CB 0.300 31.939 31.700 -0.101 0.000 1.048 28 F N 0.207 120.121 119.950 -0.060 0.000 2.418 28 F HA 0.113 4.646 4.527 0.010 0.000 0.341 28 F C 1.827 177.595 175.800 -0.054 0.000 1.120 28 F CA -0.004 57.966 58.000 -0.050 0.000 1.232 28 F CB 0.241 39.219 39.000 -0.036 0.000 1.175 28 F HN 0.299 nan 8.300 nan 0.000 0.569 29 N N 2.236 121.030 118.700 0.156 0.000 2.374 29 N HA 0.075 4.821 4.740 0.009 0.000 0.284 29 N C 0.892 176.440 175.510 0.064 0.000 1.280 29 N CA -0.739 52.350 53.050 0.066 0.000 0.963 29 N CB 0.497 39.002 38.487 0.029 0.000 1.141 29 N HN 0.534 nan 8.380 nan 0.000 0.565 30 L N 0.355 121.598 121.223 0.033 0.000 2.017 30 L HA -0.067 4.279 4.340 0.009 0.000 0.208 30 L C 2.590 179.469 176.870 0.015 0.000 1.073 30 L CA 1.906 56.759 54.840 0.022 0.000 0.745 30 L CB -0.994 41.074 42.059 0.015 0.000 0.894 30 L HN 0.797 nan 8.230 nan 0.000 0.432 31 A N -0.774 122.058 122.820 0.019 0.000 2.125 31 A HA -0.178 4.148 4.320 0.009 0.000 0.219 31 A C 2.042 179.628 177.584 0.002 0.000 1.156 31 A CA 1.673 53.717 52.037 0.011 0.000 0.671 31 A CB -0.554 18.455 19.000 0.015 0.000 0.794 31 A HN 0.734 nan 8.150 nan 0.000 0.459 32 E N -1.699 118.506 120.200 0.007 0.000 2.330 32 E HA 0.063 4.418 4.350 0.009 0.000 0.200 32 E C 1.771 178.283 176.600 -0.148 0.000 0.922 32 E CA -0.432 55.943 56.400 -0.042 0.000 0.935 32 E CB -0.288 29.435 29.700 0.039 0.000 0.917 32 E HN 0.340 nan 8.360 nan 0.000 0.491 33 R N 1.965 122.404 120.500 -0.101 0.000 2.105 33 R HA -0.139 4.207 4.340 0.009 0.000 0.239 33 R C 2.463 178.706 176.300 -0.095 0.000 1.135 33 R CA 2.031 58.057 56.100 -0.122 0.000 0.967 33 R CB -0.333 29.948 30.300 -0.032 0.000 0.861 33 R HN 0.356 nan 8.270 nan 0.000 0.442 34 K N 0.058 120.423 120.400 -0.059 0.000 2.097 34 K HA 0.022 4.347 4.320 0.009 0.000 0.205 34 K C 1.722 178.290 176.600 -0.053 0.000 1.050 34 K CA 1.501 57.761 56.287 -0.044 0.000 0.938 34 K CB -0.198 32.287 32.500 -0.025 0.000 0.718 34 K HN -0.004 nan 8.250 nan 0.000 0.442 35 A N 1.074 123.855 122.820 -0.064 0.000 2.258 35 A HA 0.101 4.427 4.320 0.009 0.000 0.206 35 A C 0.440 177.968 177.584 -0.094 0.000 1.222 35 A CA 0.473 52.471 52.037 -0.065 0.000 0.822 35 A CB -0.630 18.337 19.000 -0.054 0.000 0.804 35 A HN 0.375 nan 8.150 nan 0.000 0.483 36 S N -1.970 113.661 115.700 -0.115 0.000 3.641 36 S HA -0.188 4.288 4.470 0.009 0.000 0.346 36 S C 0.602 175.086 174.600 -0.194 0.000 1.074 36 S CA 0.329 58.454 58.200 -0.126 0.000 1.026 36 S CB -2.309 60.850 63.200 -0.068 0.000 0.908 36 S HN 1.768 nan 8.310 nan 0.000 0.479 37 A N 0.739 123.336 122.820 -0.371 0.000 2.546 37 A HA 0.383 4.708 4.320 0.009 0.000 0.243 37 A C 0.043 177.260 177.584 -0.611 0.000 1.063 37 A CA 0.574 52.268 52.037 -0.572 0.000 0.757 37 A CB 0.020 18.434 19.000 -0.977 0.000 0.991 37 A HN 0.611 nan 8.150 nan 0.000 0.503 38 H N 1.852 120.756 119.070 -0.278 0.000 2.551 38 H HA 0.455 5.017 4.556 0.009 0.000 0.321 38 H C 0.304 175.770 175.328 0.230 0.000 1.028 38 H CA 0.331 56.360 56.048 -0.032 0.000 1.215 38 H CB 1.198 30.953 29.762 -0.011 0.000 1.414 38 H HN 0.685 nan 8.280 nan 0.000 0.480 39 S N 4.154 119.967 115.700 0.188 0.000 2.537 39 S HA 0.020 4.495 4.470 0.009 0.000 0.286 39 S C 1.585 176.262 174.600 0.128 0.000 1.299 39 S CA -0.400 57.958 58.200 0.264 0.000 1.067 39 S CB -0.114 63.142 63.200 0.095 0.000 0.864 39 S HN 0.715 nan 8.310 nan 0.000 0.494 40 I N 3.060 123.711 120.570 0.134 0.000 3.684 40 I HA 0.342 4.518 4.170 0.009 0.000 0.304 40 I C -0.420 175.736 176.117 0.066 0.000 1.278 40 I CA -0.167 61.197 61.300 0.108 0.000 1.272 40 I CB 0.081 38.142 38.000 0.101 0.000 1.029 40 I HN 0.214 nan 8.210 nan 0.000 0.458 41 V N 1.983 121.914 119.914 0.028 0.000 2.444 41 V HA 0.389 4.515 4.120 0.009 0.000 0.294 41 V C -0.469 175.627 176.094 0.003 0.000 1.022 41 V CA -0.426 61.881 62.300 0.011 0.000 0.850 41 V CB 1.599 33.403 31.823 -0.032 0.000 0.992 41 V HN 0.256 nan 8.190 nan 0.000 0.426 42 E N 3.081 123.297 120.200 0.027 0.000 2.171 42 E HA 0.540 4.896 4.350 0.009 0.000 0.271 42 E C -1.307 175.311 176.600 0.030 0.000 0.916 42 E CA -0.453 55.960 56.400 0.022 0.000 0.774 42 E CB 1.964 31.681 29.700 0.030 0.000 1.128 42 E HN 0.628 nan 8.360 nan 0.000 0.403 43 C N 2.248 121.559 119.300 0.018 0.000 2.322 43 C HA 0.373 4.839 4.460 0.009 0.000 0.324 43 C C -0.481 174.516 174.990 0.012 0.000 1.284 43 C CA -0.681 58.348 59.018 0.019 0.000 1.606 43 C CB 0.561 28.305 27.740 0.007 0.000 2.251 43 C HN 0.681 nan 8.230 nan 0.000 0.502 44 D N 3.430 123.839 120.400 0.015 0.000 2.432 44 D HA 0.327 4.973 4.640 0.009 0.000 0.265 44 D C -1.729 174.560 176.300 -0.018 0.000 1.160 44 D CA -1.804 52.198 54.000 0.003 0.000 0.911 44 D CB 1.263 42.071 40.800 0.014 0.000 1.052 44 D HN 0.172 nan 8.370 nan 0.000 0.508 45 P HA -0.161 nan 4.420 nan 0.000 0.215 45 P C 1.660 178.913 177.300 -0.078 0.000 1.153 45 P CA 0.379 63.414 63.100 -0.108 0.000 0.853 45 P CB 0.465 32.082 31.700 -0.137 0.000 0.788 46 V N 0.073 119.959 119.914 -0.045 0.000 2.332 46 V HA -0.234 3.891 4.120 0.009 0.000 0.248 46 V C 1.879 177.960 176.094 -0.021 0.000 1.055 46 V CA 1.924 64.206 62.300 -0.030 0.000 1.038 46 V CB -0.659 31.154 31.823 -0.017 0.000 0.651 46 V HN 0.048 nan 8.190 nan 0.000 0.450 47 R N -0.287 120.205 120.500 -0.012 0.000 2.335 47 R HA 0.148 4.493 4.340 0.009 0.000 0.223 47 R C 0.408 176.714 176.300 0.010 0.000 0.940 47 R CA -0.138 55.961 56.100 -0.001 0.000 1.086 47 R CB 0.059 30.361 30.300 0.004 0.000 1.073 47 R HN 0.350 nan 8.270 nan 0.000 0.504 48 K N 1.433 121.833 120.400 0.000 0.000 3.012 48 K HA -0.232 4.094 4.320 0.009 0.000 0.259 48 K C -0.323 176.336 176.600 0.098 0.000 0.989 48 K CA 1.129 57.430 56.287 0.024 0.000 0.728 48 K CB -1.385 31.131 32.500 0.027 0.000 1.260 48 K HN 0.551 nan 8.250 nan 0.000 0.480 49 E N -0.044 120.211 120.200 0.091 0.000 2.317 49 E HA 0.513 4.869 4.350 0.009 0.000 0.270 49 E C -1.449 175.245 176.600 0.157 0.000 0.885 49 E CA -0.831 55.653 56.400 0.140 0.000 0.760 49 E CB 2.503 32.247 29.700 0.074 0.000 1.227 49 E HN 0.001 nan 8.360 nan 0.000 0.434 50 V N 2.445 122.506 119.914 0.244 0.000 2.540 50 V HA 0.524 4.650 4.120 0.009 0.000 0.302 50 V C -1.186 175.036 176.094 0.215 0.000 1.035 50 V CA -0.323 62.101 62.300 0.206 0.000 0.873 50 V CB 1.972 33.915 31.823 0.201 0.000 0.992 50 V HN 0.655 nan 8.190 nan 0.000 0.428 51 S N 4.839 120.621 115.700 0.137 0.000 2.498 51 S HA 0.751 5.227 4.470 0.009 0.000 0.317 51 S C -1.036 173.632 174.600 0.113 0.000 1.090 51 S CA -0.484 57.784 58.200 0.113 0.000 1.089 51 S CB 1.368 64.605 63.200 0.062 0.000 0.997 51 S HN 0.689 nan 8.310 nan 0.000 0.470 52 V N 6.065 126.061 119.914 0.137 0.000 2.417 52 V HA 0.501 4.626 4.120 0.009 0.000 0.291 52 V C 0.402 176.551 176.094 0.091 0.000 1.024 52 V CA -0.911 61.464 62.300 0.124 0.000 0.861 52 V CB 1.447 33.376 31.823 0.177 0.000 0.985 52 V HN 0.836 nan 8.190 nan 0.000 0.436 53 R N 2.753 123.301 120.500 0.080 0.000 2.248 53 R HA 0.180 4.526 4.340 0.009 0.000 0.337 53 R C 1.108 177.449 176.300 0.068 0.000 1.085 53 R CA 0.548 56.691 56.100 0.070 0.000 0.934 53 R CB 0.704 31.053 30.300 0.081 0.000 1.034 53 R HN 0.946 nan 8.270 nan 0.000 0.465 54 T N 0.116 114.704 114.554 0.057 0.000 3.037 54 T HA 0.138 4.494 4.350 0.009 0.000 0.251 54 T C 1.283 176.008 174.700 0.042 0.000 1.079 54 T CA 0.520 62.652 62.100 0.054 0.000 1.067 54 T CB 0.679 69.578 68.868 0.052 0.000 0.948 54 T HN 0.541 nan 8.240 nan 0.000 0.496 55 G N 1.034 109.856 108.800 0.036 0.000 2.688 55 G HA2 0.514 4.480 3.960 0.009 0.000 0.214 55 G HA3 0.514 4.480 3.960 0.009 0.000 0.214 55 G C 0.944 175.862 174.900 0.030 0.000 1.211 55 G CA 0.264 45.381 45.100 0.028 0.000 0.853 55 G HN 1.162 nan 8.290 nan 0.000 0.591 60 K N 0.891 121.291 120.400 -0.000 0.000 2.695 60 K HA 0.533 4.858 4.320 0.009 0.000 0.255 60 K C -1.706 174.899 176.600 0.008 0.000 1.016 60 K CA -0.320 55.969 56.287 0.004 0.000 0.928 60 K CB 1.224 33.724 32.500 -0.000 0.000 1.235 60 K HN 0.216 nan 8.250 nan 0.000 0.467 61 S N 0.723 116.432 115.700 0.013 0.000 2.638 61 S HA 0.563 5.038 4.470 0.009 0.000 0.274 61 S C -1.149 173.461 174.600 0.017 0.000 1.157 61 S CA -0.723 57.488 58.200 0.019 0.000 0.826 61 S CB 1.943 65.162 63.200 0.032 0.000 1.139 61 S HN 0.282 nan 8.310 nan 0.000 0.474 62 S N -0.378 115.333 115.700 0.019 0.000 2.578 62 S HA 0.770 5.246 4.470 0.009 0.000 0.301 62 S C -0.986 173.625 174.600 0.019 0.000 1.091 62 S CA -0.796 57.412 58.200 0.013 0.000 1.032 62 S CB 0.791 63.996 63.200 0.010 0.000 1.064 62 S HN 0.706 nan 8.310 nan 0.000 0.508 63 R N 1.606 122.110 120.500 0.008 0.000 2.725 63 R HA 0.487 4.832 4.340 0.009 0.000 0.277 63 R C -1.569 174.719 176.300 -0.020 0.000 0.987 63 R CA -1.015 55.091 56.100 0.010 0.000 0.901 63 R CB 1.821 32.129 30.300 0.014 0.000 1.207 63 R HN 0.384 nan 8.270 nan 0.000 0.463 64 K N 0.402 120.795 120.400 -0.012 0.000 2.207 64 K HA 0.444 4.769 4.320 0.009 0.000 0.255 64 K C -0.911 175.592 176.600 -0.162 0.000 0.941 64 K CA -0.191 56.029 56.287 -0.112 0.000 0.825 64 K CB 2.271 34.741 32.500 -0.050 0.000 1.119 64 K HN 0.363 nan 8.250 nan 0.000 0.430 65 T N 2.536 116.848 114.554 -0.404 0.000 2.861 65 T HA 0.598 4.954 4.350 0.009 0.000 0.287 65 T C -1.646 172.719 174.700 -0.558 0.000 1.003 65 T CA -0.539 61.391 62.100 -0.284 0.000 0.977 65 T CB 0.302 69.078 68.868 -0.154 0.000 0.996 65 T HN 0.312 nan 8.240 nan 0.000 0.448 66 Y N 0.937 121.207 120.300 -0.050 0.000 2.457 66 Y HA 0.479 5.034 4.550 0.009 0.000 0.343 66 Y C 0.451 176.277 175.900 -0.122 0.000 0.994 66 Y CA -1.003 56.979 58.100 -0.197 0.000 1.031 66 Y CB 2.031 40.434 38.460 -0.095 0.000 1.246 66 Y HN 0.409 nan 8.280 nan 0.000 0.449 67 T N 4.166 118.653 114.554 -0.111 0.000 2.794 67 T HA 0.617 4.972 4.350 0.009 0.000 0.280 67 T C -0.769 173.793 174.700 -0.231 0.000 0.987 67 T CA -0.422 61.660 62.100 -0.031 0.000 0.993 67 T CB 0.294 69.160 68.868 -0.003 0.000 0.939 67 T HN 0.307 nan 8.240 nan 0.000 0.449 68 F N 0.380 120.410 119.950 0.133 0.000 2.671 68 F HA 0.412 4.943 4.527 0.006 0.000 0.373 68 F C 1.577 177.397 175.800 0.032 0.000 1.122 68 F CA -1.112 56.944 58.000 0.093 0.000 1.082 68 F CB 0.891 39.941 39.000 0.083 0.000 1.399 68 F HN 0.433 nan 8.300 nan 0.000 0.509 69 D N 0.028 120.571 120.400 0.238 0.000 2.149 69 D HA 0.029 4.674 4.640 0.009 0.000 0.201 69 D C 0.169 176.511 176.300 0.071 0.000 0.972 69 D CA 1.708 55.774 54.000 0.110 0.000 0.835 69 D CB 0.308 41.163 40.800 0.091 0.000 0.966 69 D HN 0.225 nan 8.370 nan 0.000 0.476 70 M N 0.073 119.720 119.600 0.078 0.000 2.470 70 M HA 0.281 4.766 4.480 0.009 0.000 0.285 70 M C -1.325 174.905 176.300 -0.118 0.000 1.213 70 M CA -0.840 54.415 55.300 -0.076 0.000 0.901 70 M CB 3.606 36.151 32.600 -0.092 0.000 1.718 70 M HN -0.332 nan 8.290 nan 0.000 0.469 71 V N -0.762 118.967 119.914 -0.307 0.000 2.709 71 V HA 0.745 4.870 4.120 0.009 0.000 0.308 71 V C -1.557 174.264 176.094 -0.456 0.000 1.062 71 V CA -0.653 61.507 62.300 -0.234 0.000 0.901 71 V CB 1.965 33.751 31.823 -0.062 0.000 1.003 71 V HN 0.712 nan 8.190 nan 0.000 0.425 72 F N 2.316 122.257 119.950 -0.014 0.000 2.499 72 F HA 0.818 5.350 4.527 0.008 0.000 0.333 72 F C 1.033 176.819 175.800 -0.024 0.000 1.138 72 F CA -0.126 57.868 58.000 -0.010 0.000 0.945 72 F CB 2.096 41.094 39.000 -0.004 0.000 1.181 72 F HN 0.909 nan 8.300 nan 0.000 0.435 73 G N 1.006 109.885 108.800 0.132 0.000 2.553 73 G HA2 0.398 4.364 3.960 0.009 0.000 0.278 73 G HA3 0.398 4.364 3.960 0.009 0.000 0.278 73 G C 0.979 175.905 174.900 0.043 0.000 1.349 73 G CA -0.096 45.038 45.100 0.057 0.000 1.037 73 G HN 0.812 nan 8.290 nan 0.000 0.508 74 A N -0.645 122.169 122.820 -0.011 0.000 2.019 74 A HA -0.046 4.280 4.320 0.009 0.000 0.219 74 A C 2.558 180.137 177.584 -0.007 0.000 1.164 74 A CA 2.526 54.538 52.037 -0.042 0.000 0.644 74 A CB -0.674 18.281 19.000 -0.076 0.000 0.805 74 A HN 1.222 nan 8.150 nan 0.000 0.449 75 S N -0.816 114.898 115.700 0.024 0.000 2.522 75 S HA 0.006 4.482 4.470 0.009 0.000 0.227 75 S C 0.751 175.383 174.600 0.054 0.000 0.986 75 S CA 0.706 58.928 58.200 0.036 0.000 0.929 75 S CB -0.890 62.335 63.200 0.041 0.000 0.769 75 S HN 0.372 nan 8.310 nan 0.000 0.529 76 T N 4.083 118.683 114.554 0.077 0.000 2.867 76 T HA 0.231 4.587 4.350 0.009 0.000 0.297 76 T C 0.095 174.822 174.700 0.045 0.000 0.989 76 T CA -0.066 62.087 62.100 0.088 0.000 1.159 76 T CB 0.429 69.368 68.868 0.118 0.000 0.928 76 T HN 0.183 nan 8.240 nan 0.000 0.538 77 K N 2.683 123.103 120.400 0.034 0.000 2.132 77 K HA 0.294 4.620 4.320 0.009 0.000 0.241 77 K C 1.544 178.141 176.600 -0.004 0.000 1.000 77 K CA -0.860 55.447 56.287 0.034 0.000 0.911 77 K CB 0.718 33.230 32.500 0.020 0.000 1.093 77 K HN 0.446 nan 8.250 nan 0.000 0.460 78 Q N 0.462 120.262 119.800 0.001 0.000 2.135 78 Q HA -0.173 4.173 4.340 0.009 0.000 0.204 78 Q C 1.817 177.786 176.000 -0.052 0.000 0.981 78 Q CA 1.327 57.094 55.803 -0.060 0.000 0.856 78 Q CB -0.277 28.380 28.738 -0.136 0.000 0.902 78 Q HN 0.507 nan 8.270 nan 0.000 0.425 79 I N 1.596 122.143 120.570 -0.039 0.000 2.353 79 I HA -0.211 3.965 4.170 0.009 0.000 0.248 79 I C 1.253 177.394 176.117 0.040 0.000 1.119 79 I CA 1.320 62.623 61.300 0.005 0.000 1.417 79 I CB -0.178 37.806 38.000 -0.026 0.000 1.078 79 I HN 0.010 nan 8.210 nan 0.000 0.421 80 D N 0.062 120.461 120.400 -0.003 0.000 2.117 80 D HA -0.157 4.489 4.640 0.009 0.000 0.197 80 D C 2.418 178.643 176.300 -0.126 0.000 0.987 80 D CA 1.547 55.545 54.000 -0.002 0.000 0.829 80 D CB -0.549 40.272 40.800 0.035 0.000 0.961 80 D HN 0.284 nan 8.370 nan 0.000 0.460 81 V N 0.678 120.428 119.914 -0.274 0.000 2.295 81 V HA -0.270 3.855 4.120 0.009 0.000 0.246 81 V C 2.214 178.211 176.094 -0.161 0.000 1.049 81 V CA 1.480 63.533 62.300 -0.412 0.000 1.024 81 V CB -0.665 30.945 31.823 -0.353 0.000 0.648 81 V HN 0.182 nan 8.190 nan 0.000 0.447 82 Y N 1.140 121.352 120.300 -0.147 0.000 2.070 82 Y HA -0.279 4.276 4.550 0.009 0.000 0.279 82 Y C 2.826 178.697 175.900 -0.049 0.000 1.134 82 Y CA 2.067 60.114 58.100 -0.089 0.000 1.113 82 Y CB -0.284 38.126 38.460 -0.082 0.000 0.981 82 Y HN 0.017 nan 8.280 nan 0.000 0.487 83 R N -0.343 120.124 120.500 -0.056 0.000 2.112 83 R HA -0.213 4.132 4.340 0.009 0.000 0.242 83 R C 2.477 178.713 176.300 -0.108 0.000 1.137 83 R CA 2.153 58.201 56.100 -0.087 0.000 0.944 83 R CB -0.588 29.742 30.300 0.050 0.000 0.857 83 R HN 0.293 nan 8.270 nan 0.000 0.435 84 S N -0.619 115.067 115.700 -0.023 0.000 2.406 84 S HA -0.052 4.423 4.470 0.009 0.000 0.224 84 S C 1.936 176.559 174.600 0.038 0.000 1.030 84 S CA 1.090 59.330 58.200 0.067 0.000 0.958 84 S CB 0.369 63.736 63.200 0.278 0.000 0.811 84 S HN 0.370 nan 8.310 nan 0.000 0.489 85 V N -1.572 118.329 119.914 -0.022 0.000 2.908 85 V HA 0.228 4.353 4.120 0.009 0.000 0.240 85 V C 1.825 177.851 176.094 -0.113 0.000 1.117 85 V CA 0.382 62.669 62.300 -0.023 0.000 1.133 85 V CB -0.618 31.224 31.823 0.032 0.000 0.857 85 V HN 0.260 nan 8.190 nan 0.000 0.478 86 V N -0.241 119.535 119.914 -0.228 0.000 2.379 86 V HA -0.146 3.980 4.120 0.009 0.000 0.243 86 V C 2.817 178.695 176.094 -0.360 0.000 1.035 86 V CA 1.921 64.061 62.300 -0.266 0.000 1.035 86 V CB -0.579 31.108 31.823 -0.226 0.000 0.673 86 V HN 0.702 nan 8.190 nan 0.000 0.457 87 C N 1.341 120.269 119.300 -0.619 0.000 2.401 87 C HA -0.081 4.384 4.460 0.009 0.000 0.276 87 C C 0.513 175.387 174.990 -0.193 0.000 1.233 87 C CA 1.808 60.563 59.018 -0.438 0.000 1.753 87 C CB -1.511 25.961 27.740 -0.447 0.000 2.029 87 C HN 0.463 nan 8.230 nan 0.000 0.478 88 P HA -0.038 nan 4.420 nan 0.000 0.219 88 P C 1.625 178.875 177.300 -0.084 0.000 1.150 88 P CA 1.196 64.239 63.100 -0.094 0.000 0.814 88 P CB -0.319 31.337 31.700 -0.074 0.000 0.787 89 I N -1.353 119.166 120.570 -0.086 0.000 2.353 89 I HA -0.172 4.004 4.170 0.009 0.000 0.248 89 I C 1.933 178.023 176.117 -0.045 0.000 1.119 89 I CA 1.127 62.389 61.300 -0.063 0.000 1.417 89 I CB -0.352 37.620 38.000 -0.047 0.000 1.078 89 I HN -0.192 nan 8.210 nan 0.000 0.421 90 L N 1.236 122.429 121.223 -0.050 0.000 2.083 90 L HA -0.210 4.135 4.340 0.009 0.000 0.209 90 L C 1.930 178.791 176.870 -0.016 0.000 1.083 90 L CA 1.911 56.739 54.840 -0.019 0.000 0.752 90 L CB -0.974 41.084 42.059 -0.002 0.000 0.899 90 L HN 0.252 nan 8.230 nan 0.000 0.433 91 D N -0.178 120.205 120.400 -0.029 0.000 2.123 91 D HA -0.210 4.436 4.640 0.009 0.000 0.196 91 D C 2.079 178.385 176.300 0.009 0.000 0.992 91 D CA 1.431 55.421 54.000 -0.016 0.000 0.833 91 D CB -0.008 40.775 40.800 -0.028 0.000 0.954 91 D HN 0.527 nan 8.370 nan 0.000 0.455 92 E N 0.137 120.333 120.200 -0.007 0.000 2.077 92 E HA -0.107 4.249 4.350 0.009 0.000 0.193 92 E C 2.314 179.000 176.600 0.144 0.000 0.989 92 E CA 0.564 56.980 56.400 0.027 0.000 0.800 92 E CB 0.128 29.756 29.700 -0.119 0.000 0.746 92 E HN 0.144 nan 8.360 nan 0.000 0.452 93 V N 1.513 121.469 119.914 0.070 0.000 2.407 93 V HA -0.239 3.887 4.120 0.009 0.000 0.248 93 V C 2.264 178.382 176.094 0.039 0.000 1.055 93 V CA 1.381 63.718 62.300 0.063 0.000 1.049 93 V CB -0.396 31.443 31.823 0.027 0.000 0.662 93 V HN 0.237 nan 8.190 nan 0.000 0.455 94 I N -0.710 119.872 120.570 0.020 0.000 2.394 94 I HA -0.253 3.922 4.170 0.009 0.000 0.251 94 I C 2.389 178.514 176.117 0.015 0.000 1.136 94 I CA 1.583 62.878 61.300 -0.007 0.000 1.425 94 I CB -0.239 37.743 38.000 -0.030 0.000 1.079 94 I HN 0.268 nan 8.210 nan 0.000 0.425 95 M N -0.301 119.342 119.600 0.071 0.000 2.476 95 M HA 0.016 4.502 4.480 0.009 0.000 0.262 95 M C 1.390 177.689 176.300 -0.001 0.000 1.079 95 M CA 1.266 56.620 55.300 0.089 0.000 1.104 95 M CB 0.053 32.788 32.600 0.226 0.000 1.409 95 M HN 0.487 nan 8.290 nan 0.000 0.467 96 G N -0.676 108.119 108.800 -0.008 0.000 2.151 96 G HA2 -0.184 3.782 3.960 0.009 0.000 0.140 96 G HA3 -0.184 3.782 3.960 0.009 0.000 0.140 96 G C -0.435 174.346 174.900 -0.197 0.000 1.020 96 G CA -0.777 44.245 45.100 -0.129 0.000 0.688 96 G HN 0.352 nan 8.290 nan 0.000 0.500 97 Y N 0.885 121.165 120.300 -0.033 0.000 2.354 97 Y HA 0.590 5.145 4.550 0.009 0.000 0.322 97 Y C 0.778 176.659 175.900 -0.033 0.000 1.253 97 Y CA -0.764 57.319 58.100 -0.028 0.000 1.272 97 Y CB 0.792 39.239 38.460 -0.021 0.000 1.255 97 Y HN 0.056 nan 8.280 nan 0.000 0.500 98 N N 0.762 119.547 118.700 0.142 0.000 2.456 98 N HA 0.453 5.199 4.740 0.009 0.000 0.288 98 N C -1.351 174.201 175.510 0.070 0.000 1.059 98 N CA -0.187 52.904 53.050 0.070 0.000 0.946 98 N CB 1.407 39.913 38.487 0.031 0.000 1.150 98 N HN 0.473 nan 8.380 nan 0.000 0.479 99 C N 0.192 119.512 119.300 0.033 0.000 2.994 99 C HA 0.664 5.130 4.460 0.009 0.000 0.305 99 C C -0.182 174.798 174.990 -0.017 0.000 1.251 99 C CA -0.490 58.535 59.018 0.013 0.000 1.478 99 C CB 2.079 29.824 27.740 0.008 0.000 1.922 99 C HN 0.632 nan 8.230 nan 0.000 0.472 100 T N 2.361 116.892 114.554 -0.037 0.000 2.916 100 T HA 0.647 5.002 4.350 0.009 0.000 0.298 100 T C -0.993 173.639 174.700 -0.112 0.000 1.031 100 T CA -0.179 61.847 62.100 -0.123 0.000 0.993 100 T CB 0.954 69.708 68.868 -0.191 0.000 1.045 100 T HN 0.452 nan 8.240 nan 0.000 0.454 101 I N 3.004 123.487 120.570 -0.146 0.000 2.406 101 I HA 0.496 4.671 4.170 0.009 0.000 0.290 101 I C -0.941 175.102 176.117 -0.123 0.000 0.999 101 I CA -0.740 60.524 61.300 -0.061 0.000 1.124 101 I CB 1.294 39.293 38.000 -0.002 0.000 1.289 101 I HN 0.490 nan 8.210 nan 0.000 0.441 102 F N 4.224 124.224 119.950 0.084 0.000 2.422 102 F HA 0.685 5.222 4.527 0.017 0.000 0.333 102 F C 0.579 176.443 175.800 0.107 0.000 1.095 102 F CA -0.554 57.511 58.000 0.108 0.000 1.038 102 F CB 1.609 40.691 39.000 0.136 0.000 1.156 102 F HN 0.408 nan 8.300 nan 0.000 0.483 103 A N 3.554 126.557 122.820 0.305 0.000 2.288 103 A HA 0.592 4.917 4.320 0.009 0.000 0.320 103 A C -1.909 175.818 177.584 0.238 0.000 1.217 103 A CA -0.486 51.680 52.037 0.216 0.000 0.840 103 A CB 0.263 19.336 19.000 0.122 0.000 1.179 103 A HN 0.719 nan 8.150 nan 0.000 0.504 104 Y N 1.766 122.107 120.300 0.067 0.000 2.391 104 Y HA 0.631 5.183 4.550 0.003 0.000 0.341 104 Y C 0.228 176.098 175.900 -0.049 0.000 0.965 104 Y CA 0.412 58.511 58.100 -0.002 0.000 1.067 104 Y CB 1.882 40.331 38.460 -0.018 0.000 1.199 104 Y HN 1.302 nan 8.280 nan 0.000 0.450 105 G N 4.215 112.643 108.800 -0.620 0.000 2.320 105 G HA2 0.081 4.047 3.960 0.009 0.000 0.297 105 G HA3 0.081 4.047 3.960 0.009 0.000 0.297 105 G C -1.913 172.762 174.900 -0.375 0.000 1.344 105 G CA -1.238 43.626 45.100 -0.393 0.000 0.851 105 G HN 0.723 nan 8.290 nan 0.000 0.567 106 Q N 0.139 119.799 119.800 -0.233 0.000 2.330 106 Q HA 0.348 4.693 4.340 0.009 0.000 0.279 106 Q C 0.499 176.413 176.000 -0.142 0.000 1.024 106 Q CA 0.281 55.979 55.803 -0.176 0.000 0.900 106 Q CB 0.237 28.908 28.738 -0.112 0.000 1.221 106 Q HN 0.554 nan 8.270 nan 0.000 0.396 107 T N 2.989 117.465 114.554 -0.130 0.000 2.867 107 T HA 0.130 4.485 4.350 0.009 0.000 0.290 107 T C 0.941 175.599 174.700 -0.070 0.000 1.025 107 T CA 1.171 63.216 62.100 -0.092 0.000 1.146 107 T CB 0.053 68.875 68.868 -0.077 0.000 1.024 107 T HN 0.966 nan 8.240 nan 0.000 0.519 108 G N 2.352 111.118 108.800 -0.056 0.000 2.176 108 G HA2 -0.294 3.671 3.960 0.009 0.000 0.232 108 G HA3 -0.294 3.671 3.960 0.009 0.000 0.232 108 G C 0.799 175.661 174.900 -0.062 0.000 0.986 108 G CA 0.614 45.685 45.100 -0.048 0.000 0.643 108 G HN 1.021 nan 8.290 nan 0.000 0.522 109 T N -2.647 111.867 114.554 -0.067 0.000 3.022 109 T HA 0.495 4.850 4.350 0.009 0.000 0.250 109 T C 1.950 176.610 174.700 -0.066 0.000 1.060 109 T CA 1.482 63.535 62.100 -0.077 0.000 1.013 109 T CB 0.857 69.677 68.868 -0.080 0.000 0.982 109 T HN 2.096 nan 8.240 nan 0.000 0.508 110 G N 1.389 110.173 108.800 -0.028 0.000 2.151 110 G HA2 -0.174 3.792 3.960 0.009 0.000 0.140 110 G HA3 -0.174 3.792 3.960 0.009 0.000 0.140 110 G C 0.688 175.644 174.900 0.094 0.000 1.020 110 G CA 0.120 45.245 45.100 0.042 0.000 0.688 110 G HN 0.438 nan 8.290 nan 0.000 0.500 111 K N -0.196 120.229 120.400 0.042 0.000 2.002 111 K HA -0.053 4.272 4.320 0.009 0.000 0.209 111 K C 2.530 179.163 176.600 0.055 0.000 1.048 111 K CA 1.927 58.238 56.287 0.039 0.000 0.930 111 K CB -0.232 32.267 32.500 -0.002 0.000 0.714 111 K HN 0.316 nan 8.250 nan 0.000 0.438 112 T N 0.973 115.561 114.554 0.056 0.000 2.857 112 T HA -0.105 4.251 4.350 0.009 0.000 0.266 112 T C 1.484 176.221 174.700 0.062 0.000 1.048 112 T CA 0.854 62.983 62.100 0.048 0.000 1.139 112 T CB -0.320 68.574 68.868 0.043 0.000 0.874 112 T HN 0.172 nan 8.240 nan 0.000 0.455 113 F N 2.274 122.210 119.950 -0.024 0.000 2.095 113 F HA -0.213 4.319 4.527 0.008 0.000 0.298 113 F C 2.419 178.199 175.800 -0.033 0.000 1.104 113 F CA 1.554 59.538 58.000 -0.026 0.000 1.232 113 F CB -0.746 38.237 39.000 -0.029 0.000 0.987 113 F HN 0.062 nan 8.300 nan 0.000 0.475 114 T N 0.950 115.586 114.554 0.137 0.000 2.674 114 T HA -0.200 4.156 4.350 0.009 0.000 0.265 114 T C 1.942 176.601 174.700 -0.069 0.000 1.039 114 T CA 1.837 63.950 62.100 0.022 0.000 1.150 114 T CB -0.201 68.707 68.868 0.068 0.000 0.864 114 T HN 0.149 nan 8.240 nan 0.000 0.427 115 M N 0.753 120.329 119.600 -0.040 0.000 2.288 115 M HA 0.120 4.606 4.480 0.009 0.000 0.266 115 M C 1.883 178.116 176.300 -0.111 0.000 1.072 115 M CA 1.338 56.605 55.300 -0.056 0.000 1.132 115 M CB -0.781 31.808 32.600 -0.018 0.000 1.386 115 M HN 0.368 nan 8.290 nan 0.000 0.432 116 E N -0.803 119.322 120.200 -0.125 0.000 2.354 116 E HA 0.356 4.712 4.350 0.009 0.000 0.203 116 E C 0.900 177.390 176.600 -0.183 0.000 0.841 116 E CA 0.370 56.685 56.400 -0.142 0.000 1.046 116 E CB 0.628 30.273 29.700 -0.091 0.000 1.040 116 E HN 0.439 nan 8.360 nan 0.000 0.504 117 G N 1.585 110.216 108.800 -0.282 0.000 2.741 117 G HA2 -0.234 3.731 3.960 0.009 0.000 0.222 117 G HA3 -0.234 3.731 3.960 0.009 0.000 0.222 117 G C -0.611 174.157 174.900 -0.219 0.000 1.364 117 G CA -0.153 44.681 45.100 -0.444 0.000 0.866 117 G HN 0.181 nan 8.290 nan 0.000 0.555 118 E N -0.707 119.384 120.200 -0.183 0.000 2.456 118 E HA 0.609 4.964 4.350 0.009 0.000 0.276 118 E C -0.463 176.144 176.600 0.012 0.000 0.981 118 E CA -1.251 55.141 56.400 -0.014 0.000 0.814 118 E CB 1.204 30.954 29.700 0.084 0.000 1.382 118 E HN 0.411 nan 8.360 nan 0.000 0.459 119 R N 0.597 121.137 120.500 0.066 0.000 2.357 119 R HA 0.367 4.713 4.340 0.009 0.000 0.296 119 R C -0.461 175.896 176.300 0.095 0.000 1.052 119 R CA -0.477 55.673 56.100 0.083 0.000 0.988 119 R CB 0.977 31.343 30.300 0.109 0.000 1.025 119 R HN 0.388 nan 8.270 nan 0.000 0.469 120 S N 5.011 120.781 115.700 0.116 0.000 2.549 120 S HA 0.134 4.610 4.470 0.009 0.000 0.286 120 S C -1.782 172.893 174.600 0.124 0.000 1.314 120 S CA -0.695 57.598 58.200 0.156 0.000 1.062 120 S CB 0.318 63.702 63.200 0.306 0.000 0.865 120 S HN 0.388 nan 8.310 nan 0.000 0.498 121 P HA 0.153 nan 4.420 nan 0.000 0.270 121 P C 0.073 177.400 177.300 0.044 0.000 1.223 121 P CA -0.099 63.039 63.100 0.065 0.000 0.785 121 P CB 0.142 31.874 31.700 0.054 0.000 0.923 122 N N 0.428 119.146 118.700 0.031 0.000 2.747 122 N HA -0.198 4.548 4.740 0.009 0.000 0.249 122 N C -0.393 175.116 175.510 -0.002 0.000 1.107 122 N CA 1.262 54.318 53.050 0.010 0.000 0.707 122 N CB -1.757 36.728 38.487 -0.003 0.000 1.054 122 N HN 0.617 nan 8.380 nan 0.000 0.555 123 E N -1.406 118.805 120.200 0.017 0.000 2.403 123 E HA -0.354 4.001 4.350 0.009 0.000 0.241 123 E C 0.693 177.269 176.600 -0.040 0.000 1.201 123 E CA 0.910 57.316 56.400 0.010 0.000 0.721 123 E CB -0.884 28.822 29.700 0.009 0.000 1.245 123 E HN 0.726 nan 8.360 nan 0.000 0.392 124 E N -0.675 119.482 120.200 -0.072 0.000 2.110 124 E HA -0.144 4.212 4.350 0.009 0.000 0.193 124 E C 0.074 176.415 176.600 -0.432 0.000 0.988 124 E CA 1.136 57.374 56.400 -0.269 0.000 0.804 124 E CB 0.267 29.780 29.700 -0.311 0.000 0.745 124 E HN 0.356 nan 8.360 nan 0.000 0.458 125 Y N -0.502 119.777 120.300 -0.036 0.000 2.570 125 Y HA 0.201 4.757 4.550 0.010 0.000 0.345 125 Y C 0.408 176.260 175.900 -0.079 0.000 1.014 125 Y CA -1.021 57.041 58.100 -0.064 0.000 1.063 125 Y CB 1.710 40.125 38.460 -0.075 0.000 1.272 125 Y HN -0.161 nan 8.280 nan 0.000 0.477 126 T N -1.505 113.088 114.554 0.065 0.000 2.813 126 T HA -0.030 4.326 4.350 0.009 0.000 0.297 126 T C 1.136 175.768 174.700 -0.114 0.000 1.036 126 T CA -0.610 61.457 62.100 -0.054 0.000 1.044 126 T CB 0.560 69.344 68.868 -0.140 0.000 0.993 126 T HN 0.949 nan 8.240 nan 0.000 0.535 127 W N 2.216 123.348 121.300 -0.280 0.000 2.363 127 W HA -0.137 4.528 4.660 0.010 0.000 0.296 127 W C 1.203 177.578 176.519 -0.240 0.000 1.212 127 W CA 1.468 58.588 57.345 -0.374 0.000 1.260 127 W CB -0.648 28.336 29.460 -0.793 0.000 1.131 127 W HN 0.941 nan 8.180 nan 0.000 0.530 128 E N 0.599 120.110 120.200 -1.148 0.000 2.481 128 E HA -0.063 4.293 4.350 0.009 0.000 0.195 128 E C 1.151 177.327 176.600 -0.706 0.000 1.047 128 E CA 0.839 56.519 56.400 -1.199 0.000 0.867 128 E CB -0.295 28.573 29.700 -1.386 0.000 0.858 128 E HN 0.466 nan 8.360 nan 0.000 0.513 129 E N 0.788 120.715 120.200 -0.456 0.000 2.539 129 E HA 0.027 4.382 4.350 0.009 0.000 0.215 129 E C -0.195 176.164 176.600 -0.402 0.000 0.965 129 E CA -0.296 55.899 56.400 -0.342 0.000 1.019 129 E CB 0.409 30.004 29.700 -0.176 0.000 1.059 129 E HN 0.108 nan 8.360 nan 0.000 0.496 130 D N 2.484 122.677 120.400 -0.344 0.000 2.451 130 D HA -0.014 4.631 4.640 0.009 0.000 0.254 130 D C -1.643 174.399 176.300 -0.430 0.000 1.204 130 D CA -1.567 52.190 54.000 -0.405 0.000 0.896 130 D CB 1.221 41.934 40.800 -0.145 0.000 1.136 130 D HN -0.076 nan 8.370 nan 0.000 0.499 131 P HA -0.057 nan 4.420 nan 0.000 0.225 131 P C 1.200 178.373 177.300 -0.212 0.000 1.148 131 P CA 0.744 63.631 63.100 -0.355 0.000 0.779 131 P CB 0.234 31.727 31.700 -0.344 0.000 0.780 132 L N -2.045 119.068 121.223 -0.183 0.000 2.592 132 L HA 0.215 4.560 4.340 0.009 0.000 0.227 132 L C 1.092 177.794 176.870 -0.279 0.000 1.127 132 L CA -0.538 54.208 54.840 -0.156 0.000 0.884 132 L CB -0.612 41.431 42.059 -0.026 0.000 1.065 132 L HN -0.139 nan 8.230 nan 0.000 0.457 133 A N 0.622 123.310 122.820 -0.220 0.000 2.540 133 A HA 0.413 4.739 4.320 0.009 0.000 0.239 133 A C 0.806 178.239 177.584 -0.253 0.000 1.061 133 A CA 0.625 52.547 52.037 -0.191 0.000 0.758 133 A CB 0.007 18.929 19.000 -0.131 0.000 0.991 133 A HN 0.291 nan 8.150 nan 0.000 0.502 134 G N 0.266 108.922 108.800 -0.241 0.000 2.606 134 G HA2 0.445 4.410 3.960 0.009 0.000 0.262 134 G HA3 0.445 4.410 3.960 0.009 0.000 0.262 134 G C 0.924 175.742 174.900 -0.137 0.000 1.394 134 G CA -0.297 44.658 45.100 -0.242 0.000 1.044 134 G HN 0.610 nan 8.290 nan 0.000 0.553 135 I N -0.202 120.309 120.570 -0.099 0.000 2.179 135 I HA -0.148 4.028 4.170 0.009 0.000 0.242 135 I C 2.649 178.736 176.117 -0.051 0.000 1.088 135 I CA 1.024 62.308 61.300 -0.027 0.000 1.357 135 I CB -0.191 37.799 38.000 -0.017 0.000 1.051 135 I HN 0.342 nan 8.210 nan 0.000 0.409 136 I N 0.987 121.468 120.570 -0.148 0.000 2.113 136 I HA -0.198 3.978 4.170 0.009 0.000 0.238 136 I C -0.330 175.697 176.117 -0.150 0.000 1.070 136 I CA 1.591 62.728 61.300 -0.272 0.000 1.332 136 I CB -1.763 35.886 38.000 -0.584 0.000 1.044 136 I HN 0.192 nan 8.210 nan 0.000 0.402 137 P HA -0.112 nan 4.420 nan 0.000 0.219 137 P C 1.469 178.878 177.300 0.182 0.000 1.150 137 P CA 1.434 64.594 63.100 0.100 0.000 0.814 137 P CB -0.145 31.654 31.700 0.165 0.000 0.787 138 R N -0.503 120.002 120.500 0.008 0.000 2.081 138 R HA -0.046 4.299 4.340 0.009 0.000 0.235 138 R C 2.416 178.699 176.300 -0.027 0.000 1.131 138 R CA 1.874 57.882 56.100 -0.152 0.000 0.960 138 R CB -1.111 28.949 30.300 -0.400 0.000 0.856 138 R HN 0.181 nan 8.270 nan 0.000 0.436 139 T N 1.447 116.062 114.554 0.101 0.000 2.708 139 T HA -0.077 4.278 4.350 0.009 0.000 0.266 139 T C 1.850 176.657 174.700 0.179 0.000 1.037 139 T CA 1.062 63.270 62.100 0.180 0.000 1.146 139 T CB -0.110 68.838 68.868 0.134 0.000 0.865 139 T HN 0.114 nan 8.240 nan 0.000 0.435 140 L N 0.189 121.538 121.223 0.209 0.000 2.056 140 L HA -0.097 4.249 4.340 0.009 0.000 0.207 140 L C 2.694 179.838 176.870 0.457 0.000 1.078 140 L CA 1.295 56.318 54.840 0.304 0.000 0.749 140 L CB -0.660 41.591 42.059 0.320 0.000 0.901 140 L HN 0.389 nan 8.230 nan 0.000 0.433 141 H N 0.093 119.379 119.070 0.360 0.000 2.387 141 H HA -0.147 4.415 4.556 0.009 0.000 0.299 141 H C 2.091 177.543 175.328 0.206 0.000 1.090 141 H CA 1.461 57.703 56.048 0.323 0.000 1.332 141 H CB 0.346 30.178 29.762 0.116 0.000 1.386 141 H HN 0.342 nan 8.280 nan 0.000 0.516 142 Q N 0.380 120.349 119.800 0.281 0.000 2.187 142 Q HA -0.027 4.319 4.340 0.009 0.000 0.199 142 Q C 2.798 178.836 176.000 0.064 0.000 0.957 142 Q CA 0.514 56.426 55.803 0.182 0.000 0.857 142 Q CB 0.060 28.921 28.738 0.204 0.000 0.929 142 Q HN 0.549 nan 8.270 nan 0.000 0.453 143 I N 0.130 120.709 120.570 0.014 0.000 2.151 143 I HA -0.304 3.871 4.170 0.009 0.000 0.243 143 I C 1.869 177.765 176.117 -0.367 0.000 1.080 143 I CA 1.406 62.586 61.300 -0.200 0.000 1.339 143 I CB -0.349 37.490 38.000 -0.268 0.000 1.039 143 I HN 0.077 nan 8.210 nan 0.000 0.409 144 F N 0.626 120.536 119.950 -0.067 0.000 2.234 144 F HA -0.183 4.350 4.527 0.009 0.000 0.299 144 F C 2.542 178.282 175.800 -0.100 0.000 1.087 144 F CA 1.403 59.381 58.000 -0.036 0.000 1.340 144 F CB -0.471 38.588 39.000 0.098 0.000 1.031 144 F HN 0.029 nan 8.300 nan 0.000 0.500 145 E N 0.605 120.833 120.200 0.046 0.000 2.072 145 E HA -0.151 4.205 4.350 0.009 0.000 0.191 145 E C 2.037 178.625 176.600 -0.020 0.000 0.985 145 E CA 1.311 57.715 56.400 0.007 0.000 0.801 145 E CB -0.058 29.657 29.700 0.025 0.000 0.750 145 E HN 0.196 nan 8.360 nan 0.000 0.452 146 K N -0.522 119.840 120.400 -0.063 0.000 2.148 146 K HA -0.013 4.313 4.320 0.009 0.000 0.204 146 K C 1.714 178.224 176.600 -0.150 0.000 1.050 146 K CA 1.037 57.273 56.287 -0.085 0.000 0.942 146 K CB 0.085 32.537 32.500 -0.080 0.000 0.724 146 K HN 0.189 nan 8.250 nan 0.000 0.446 147 L N -0.551 120.484 121.223 -0.314 0.000 2.590 147 L HA 0.056 4.402 4.340 0.009 0.000 0.227 147 L C 1.732 178.489 176.870 -0.188 0.000 1.099 147 L CA 0.329 54.916 54.840 -0.421 0.000 0.872 147 L CB 0.283 41.741 42.059 -1.001 0.000 1.088 147 L HN 0.025 nan 8.230 nan 0.000 0.479 148 T N -1.087 113.442 114.554 -0.041 0.000 2.978 148 T HA -0.071 4.285 4.350 0.009 0.000 0.262 148 T C 1.296 176.049 174.700 0.087 0.000 1.063 148 T CA 0.755 62.953 62.100 0.164 0.000 1.140 148 T CB 0.019 69.026 68.868 0.232 0.000 0.886 148 T HN 0.193 nan 8.240 nan 0.000 0.470 149 D N 2.064 122.486 120.400 0.036 0.000 2.088 149 D HA -0.059 4.586 4.640 0.009 0.000 0.191 149 D C 1.465 177.782 176.300 0.027 0.000 0.992 149 D CA 0.968 54.984 54.000 0.028 0.000 0.831 149 D CB -0.419 40.390 40.800 0.014 0.000 0.973 149 D HN 0.482 nan 8.370 nan 0.000 0.447 150 N N 0.150 118.859 118.700 0.014 0.000 2.332 150 N HA 0.121 4.867 4.740 0.009 0.000 0.282 150 N C 0.532 176.066 175.510 0.039 0.000 1.288 150 N CA -0.035 53.026 53.050 0.019 0.000 0.949 150 N CB -0.173 38.318 38.487 0.006 0.000 1.108 150 N HN -0.004 nan 8.380 nan 0.000 0.542 151 G N -0.987 107.837 108.800 0.039 0.000 2.857 151 G HA2 0.436 4.402 3.960 0.009 0.000 0.326 151 G HA3 0.436 4.402 3.960 0.009 0.000 0.326 151 G C -1.002 173.939 174.900 0.069 0.000 0.950 151 G CA -0.358 44.775 45.100 0.056 0.000 1.400 151 G HN 0.561 nan 8.290 nan 0.000 0.473 152 T N 1.728 116.348 114.554 0.110 0.000 2.937 152 T HA 0.288 4.643 4.350 0.009 0.000 0.297 152 T C -0.428 174.443 174.700 0.286 0.000 0.991 152 T CA -0.631 61.560 62.100 0.152 0.000 0.990 152 T CB 1.917 70.839 68.868 0.091 0.000 0.991 152 T HN 0.504 nan 8.240 nan 0.000 0.440 153 E N 3.284 123.610 120.200 0.210 0.000 2.194 153 E HA 0.526 4.881 4.350 0.009 0.000 0.284 153 E C -0.536 176.213 176.600 0.249 0.000 1.035 153 E CA -0.526 55.981 56.400 0.178 0.000 0.836 153 E CB 0.598 30.346 29.700 0.081 0.000 1.070 153 E HN 0.634 nan 8.360 nan 0.000 0.401 154 F N -0.201 119.778 119.950 0.048 0.000 2.629 154 F HA 0.727 5.259 4.527 0.009 0.000 0.316 154 F C -0.581 175.257 175.800 0.064 0.000 1.081 154 F CA -1.163 56.861 58.000 0.041 0.000 0.954 154 F CB 1.596 40.591 39.000 -0.008 0.000 1.337 154 F HN 0.266 nan 8.300 nan 0.000 0.474 155 S N 0.897 116.680 115.700 0.137 0.000 2.541 155 S HA 0.812 5.288 4.470 0.009 0.000 0.280 155 S C -1.731 172.971 174.600 0.170 0.000 1.112 155 S CA -0.670 57.566 58.200 0.059 0.000 0.925 155 S CB 1.548 64.767 63.200 0.031 0.000 1.067 155 S HN 0.828 nan 8.310 nan 0.000 0.479 156 V N 2.932 122.926 119.914 0.133 0.000 2.417 156 V HA 0.579 4.705 4.120 0.009 0.000 0.291 156 V C -0.249 175.905 176.094 0.099 0.000 1.024 156 V CA -0.626 61.745 62.300 0.119 0.000 0.861 156 V CB 1.451 33.312 31.823 0.063 0.000 0.985 156 V HN 0.907 nan 8.190 nan 0.000 0.436 157 K N 3.245 123.698 120.400 0.088 0.000 2.345 157 K HA 0.783 5.108 4.320 0.009 0.000 0.255 157 K C -0.994 175.611 176.600 0.008 0.000 0.934 157 K CA -0.659 55.653 56.287 0.042 0.000 0.801 157 K CB 2.516 35.048 32.500 0.053 0.000 1.137 157 K HN 0.648 nan 8.250 nan 0.000 0.424 158 V N -1.253 118.632 119.914 -0.048 0.000 2.769 158 V HA 0.778 4.903 4.120 0.009 0.000 0.312 158 V C -0.671 175.266 176.094 -0.261 0.000 1.061 158 V CA -0.557 61.638 62.300 -0.175 0.000 0.931 158 V CB 1.829 33.553 31.823 -0.165 0.000 1.010 158 V HN 0.696 nan 8.190 nan 0.000 0.433 159 S N 2.997 118.451 115.700 -0.410 0.000 2.546 159 S HA 0.818 5.294 4.470 0.009 0.000 0.274 159 S C -1.712 172.618 174.600 -0.449 0.000 1.121 159 S CA -0.576 57.432 58.200 -0.320 0.000 0.887 159 S CB 1.698 64.796 63.200 -0.171 0.000 1.094 159 S HN 1.331 nan 8.310 nan 0.000 0.474 160 L N 4.878 125.946 121.223 -0.259 0.000 2.377 160 L HA 0.627 4.973 4.340 0.009 0.000 0.270 160 L C -1.481 175.386 176.870 -0.005 0.000 0.991 160 L CA -0.392 54.364 54.840 -0.140 0.000 0.851 160 L CB 1.181 43.203 42.059 -0.061 0.000 1.218 160 L HN 0.748 nan 8.230 nan 0.000 0.420 161 L N 4.578 125.817 121.223 0.027 0.000 2.313 161 L HA 0.617 4.963 4.340 0.009 0.000 0.283 161 L C -0.884 176.069 176.870 0.138 0.000 1.013 161 L CA -0.273 54.612 54.840 0.075 0.000 0.816 161 L CB 1.557 43.640 42.059 0.039 0.000 1.236 161 L HN 0.663 nan 8.230 nan 0.000 0.419 162 E N 5.876 126.206 120.200 0.217 0.000 2.248 162 E HA 0.473 4.829 4.350 0.009 0.000 0.267 162 E C -1.231 175.585 176.600 0.359 0.000 0.877 162 E CA -0.727 55.845 56.400 0.287 0.000 0.759 162 E CB 3.113 33.024 29.700 0.352 0.000 1.182 162 E HN 0.507 nan 8.360 nan 0.000 0.418 163 I N 2.534 123.294 120.570 0.317 0.000 2.362 163 I HA 0.359 4.535 4.170 0.009 0.000 0.289 163 I C -1.103 175.254 176.117 0.400 0.000 0.994 163 I CA -0.928 60.560 61.300 0.313 0.000 1.158 163 I CB 0.786 38.904 38.000 0.197 0.000 1.315 163 I HN 0.497 nan 8.210 nan 0.000 0.451 164 Y N 6.172 126.682 120.300 0.350 0.000 2.421 164 Y HA 0.298 4.858 4.550 0.017 0.000 0.339 164 Y C 0.426 176.492 175.900 0.277 0.000 0.996 164 Y CA -0.876 57.396 58.100 0.286 0.000 1.046 164 Y CB 1.287 39.969 38.460 0.370 0.000 1.226 164 Y HN 0.691 nan 8.280 nan 0.000 0.445 165 N N 3.833 122.333 118.700 -0.332 0.000 2.727 165 N HA -0.218 4.527 4.740 0.009 0.000 0.249 165 N C -0.416 175.105 175.510 0.017 0.000 1.048 165 N CA 1.599 54.555 53.050 -0.158 0.000 0.714 165 N CB -0.594 37.860 38.487 -0.055 0.000 0.959 165 N HN 0.777 nan 8.380 nan 0.000 0.544 166 E N -2.332 117.883 120.200 0.025 0.000 2.660 166 E HA -0.264 4.092 4.350 0.009 0.000 0.260 166 E C -0.493 176.114 176.600 0.011 0.000 1.122 166 E CA 1.487 57.900 56.400 0.021 0.000 0.755 166 E CB -1.441 28.258 29.700 -0.002 0.000 1.345 166 E HN 0.795 nan 8.360 nan 0.000 0.421 167 E N -0.644 119.586 120.200 0.051 0.000 2.281 167 E HA 0.592 4.948 4.350 0.009 0.000 0.262 167 E C -0.421 176.040 176.600 -0.231 0.000 0.933 167 E CA -1.058 55.278 56.400 -0.107 0.000 0.809 167 E CB 1.244 30.887 29.700 -0.096 0.000 1.242 167 E HN -0.151 nan 8.360 nan 0.000 0.418 168 L N 1.774 122.695 121.223 -0.503 0.000 2.346 168 L HA 0.539 4.884 4.340 0.009 0.000 0.276 168 L C -1.248 175.218 176.870 -0.674 0.000 1.006 168 L CA -0.321 54.301 54.840 -0.364 0.000 0.817 168 L CB 0.736 42.681 42.059 -0.191 0.000 1.272 168 L HN 0.491 nan 8.230 nan 0.000 0.421 169 F N 0.856 120.865 119.950 0.098 0.000 2.576 169 F HA 0.387 4.919 4.527 0.008 0.000 0.313 169 F C -0.122 175.714 175.800 0.060 0.000 1.078 169 F CA -0.917 57.132 58.000 0.082 0.000 0.921 169 F CB 2.058 41.127 39.000 0.115 0.000 1.232 169 F HN 0.317 nan 8.300 nan 0.000 0.459 170 D N 2.830 123.354 120.400 0.206 0.000 2.427 170 D HA 0.237 4.882 4.640 0.009 0.000 0.226 170 D C -0.074 176.288 176.300 0.104 0.000 1.076 170 D CA -0.150 53.916 54.000 0.109 0.000 0.849 170 D CB 1.125 41.959 40.800 0.057 0.000 1.052 170 D HN 0.370 nan 8.370 nan 0.000 0.515 171 L N 4.273 125.551 121.223 0.091 0.000 2.653 171 L HA 0.202 4.548 4.340 0.009 0.000 0.232 171 L C 1.090 177.974 176.870 0.024 0.000 1.169 171 L CA 0.386 55.265 54.840 0.065 0.000 0.951 171 L CB -0.235 41.884 42.059 0.101 0.000 1.181 171 L HN 0.585 nan 8.230 nan 0.000 0.460 172 L N -1.634 119.591 121.223 0.004 0.000 2.948 172 L HA 0.164 4.509 4.340 0.009 0.000 0.259 172 L C 0.891 177.749 176.870 -0.020 0.000 1.136 172 L CA -0.021 54.807 54.840 -0.019 0.000 0.959 172 L CB 0.575 42.603 42.059 -0.052 0.000 1.370 172 L HN 0.204 nan 8.230 nan 0.000 0.552 173 N N 3.300 121.996 118.700 -0.008 0.000 2.423 173 N HA 0.013 4.759 4.740 0.009 0.000 0.275 173 N C -1.859 173.646 175.510 -0.009 0.000 1.283 173 N CA -0.849 52.198 53.050 -0.006 0.000 0.932 173 N CB 0.926 39.417 38.487 0.007 0.000 1.185 173 N HN -0.008 nan 8.380 nan 0.000 0.483 174 P HA 0.139 nan 4.420 nan 0.000 0.249 174 P C -0.712 176.580 177.300 -0.012 0.000 1.544 174 P CA 0.106 63.196 63.100 -0.017 0.000 0.932 174 P CB 0.439 32.126 31.700 -0.021 0.000 1.524 175 S N -1.579 114.117 115.700 -0.007 0.000 2.960 175 S HA 0.198 4.673 4.470 0.009 0.000 0.256 175 S C 0.262 174.862 174.600 -0.000 0.000 1.017 175 S CA -0.267 57.931 58.200 -0.004 0.000 1.144 175 S CB 0.282 63.480 63.200 -0.003 0.000 1.109 175 S HN 0.320 nan 8.310 nan 0.000 0.638 176 S N 1.446 117.146 115.700 0.001 0.000 2.537 176 S HA 0.648 5.123 4.470 0.009 0.000 0.270 176 S C -1.395 173.208 174.600 0.005 0.000 1.142 176 S CA -0.997 57.208 58.200 0.008 0.000 0.870 176 S CB 1.662 64.874 63.200 0.020 0.000 1.112 176 S HN 0.217 nan 8.310 nan 0.000 0.466 177 D N -0.100 120.302 120.400 0.003 0.000 2.529 177 D HA 0.463 5.109 4.640 0.009 0.000 0.273 177 D C 1.201 177.506 176.300 0.008 0.000 1.197 177 D CA -0.616 53.377 54.000 -0.012 0.000 1.070 177 D CB 0.650 41.434 40.800 -0.027 0.000 1.134 177 D HN 0.778 nan 8.370 nan 0.000 0.590 178 V N -2.099 117.792 119.914 -0.039 0.000 3.499 178 V HA 0.130 4.256 4.120 0.009 0.000 0.308 178 V C 0.839 176.935 176.094 0.004 0.000 1.319 178 V CA 0.329 62.598 62.300 -0.052 0.000 1.194 178 V CB -0.807 30.850 31.823 -0.277 0.000 1.072 178 V HN 0.487 nan 8.190 nan 0.000 0.426 179 S N 0.744 116.472 115.700 0.048 0.000 2.436 179 S HA 0.079 4.555 4.470 0.009 0.000 0.228 179 S C 0.727 175.439 174.600 0.187 0.000 1.014 179 S CA 0.434 58.689 58.200 0.092 0.000 0.950 179 S CB -0.214 63.011 63.200 0.042 0.000 0.784 179 S HN 0.813 nan 8.310 nan 0.000 0.504 180 E N 3.057 123.360 120.200 0.173 0.000 2.001 180 E HA 0.155 4.511 4.350 0.009 0.000 0.279 180 E C -0.105 176.568 176.600 0.122 0.000 1.045 180 E CA -0.333 56.141 56.400 0.123 0.000 0.833 180 E CB 0.500 30.244 29.700 0.074 0.000 1.077 180 E HN 0.416 nan 8.360 nan 0.000 0.397 181 R N 3.418 123.919 120.500 0.002 0.000 2.410 181 R HA 0.399 4.744 4.340 0.009 0.000 0.288 181 R C -0.245 175.950 176.300 -0.175 0.000 1.051 181 R CA -0.627 55.303 56.100 -0.283 0.000 1.021 181 R CB 0.853 30.880 30.300 -0.456 0.000 1.032 181 R HN 0.294 nan 8.270 nan 0.000 0.481 182 L N 1.706 122.809 121.223 -0.199 0.000 2.421 182 L HA 0.266 4.611 4.340 0.009 0.000 0.263 182 L C 0.593 177.392 176.870 -0.119 0.000 1.122 182 L CA -0.653 54.127 54.840 -0.101 0.000 0.804 182 L CB 0.783 42.804 42.059 -0.063 0.000 1.150 182 L HN 0.525 nan 8.230 nan 0.000 0.457 183 Q N 1.393 121.153 119.800 -0.067 0.000 2.235 183 Q HA 0.575 4.921 4.340 0.009 0.000 0.256 183 Q C -0.919 174.962 176.000 -0.198 0.000 0.951 183 Q CA -0.496 55.208 55.803 -0.164 0.000 0.890 183 Q CB 2.687 31.359 28.738 -0.110 0.000 1.279 183 Q HN 0.492 nan 8.270 nan 0.000 0.444 184 M N 2.179 121.523 119.600 -0.426 0.000 2.465 184 M HA 0.577 5.063 4.480 0.009 0.000 0.316 184 M C -1.827 174.114 176.300 -0.598 0.000 1.121 184 M CA -0.443 54.676 55.300 -0.302 0.000 0.934 184 M CB 1.171 33.664 32.600 -0.178 0.000 1.692 184 M HN 0.578 nan 8.290 nan 0.000 0.444 185 F N 0.604 120.547 119.950 -0.012 0.000 2.613 185 F HA 0.417 4.951 4.527 0.012 0.000 0.314 185 F C -0.287 175.509 175.800 -0.007 0.000 1.075 185 F CA -0.936 57.059 58.000 -0.008 0.000 0.945 185 F CB 1.394 40.389 39.000 -0.008 0.000 1.310 185 F HN 0.461 nan 8.300 nan 0.000 0.467 186 D N 0.918 121.431 120.400 0.187 0.000 2.414 186 D HA -0.012 4.633 4.640 0.009 0.000 0.242 186 D C -0.758 175.600 176.300 0.098 0.000 1.129 186 D CA 0.296 54.359 54.000 0.106 0.000 0.885 186 D CB 0.989 41.836 40.800 0.079 0.000 1.198 186 D HN 0.380 nan 8.370 nan 0.000 0.437 187 D N 1.510 121.944 120.400 0.056 0.000 2.347 187 D HA 0.125 4.771 4.640 0.009 0.000 0.235 187 D C -1.601 174.711 176.300 0.021 0.000 1.149 187 D CA -2.004 52.017 54.000 0.035 0.000 0.850 187 D CB 1.676 42.489 40.800 0.021 0.000 1.061 187 D HN -0.008 nan 8.370 nan 0.000 0.487 188 P HA -0.125 nan 4.420 nan 0.000 0.216 188 P C 0.915 178.217 177.300 0.004 0.000 1.153 188 P CA 1.261 64.366 63.100 0.008 0.000 0.848 188 P CB 0.428 32.127 31.700 -0.003 0.000 0.787 189 R N 0.917 121.417 120.500 -0.000 0.000 2.056 189 R HA 0.013 4.358 4.340 0.009 0.000 0.220 189 R C 1.086 177.385 176.300 -0.001 0.000 1.187 189 R CA 0.799 56.898 56.100 -0.002 0.000 0.932 189 R CB -2.225 28.072 30.300 -0.004 0.000 0.821 189 R HN 0.194 nan 8.270 nan 0.000 0.449 190 N N 3.638 122.337 118.700 -0.003 0.000 2.416 190 N HA -0.034 4.712 4.740 0.009 0.000 0.271 190 N C -0.774 174.732 175.510 -0.006 0.000 1.245 190 N CA -0.243 52.804 53.050 -0.005 0.000 0.940 190 N CB 0.663 39.145 38.487 -0.008 0.000 1.175 190 N HN 0.393 nan 8.380 nan 0.000 0.483 191 K N 2.778 123.174 120.400 -0.006 0.000 2.469 191 K HA -0.109 4.217 4.320 0.009 0.000 0.274 191 K C 0.735 177.324 176.600 -0.019 0.000 0.983 191 K CA -0.103 56.181 56.287 -0.006 0.000 0.974 191 K CB 0.631 33.130 32.500 -0.001 0.000 0.913 191 K HN 0.810 nan 8.250 nan 0.000 0.493 192 R N -0.563 119.924 120.500 -0.021 0.000 3.994 192 R HA -0.183 4.162 4.340 0.009 0.000 0.403 192 R C -0.071 176.195 176.300 -0.056 0.000 1.126 192 R CA 1.135 57.204 56.100 -0.051 0.000 1.143 192 R CB -2.562 27.683 30.300 -0.093 0.000 1.695 192 R HN 0.777 nan 8.270 nan 0.000 0.555 193 G N 0.306 109.089 108.800 -0.028 0.000 2.528 193 G HA2 0.602 4.567 3.960 0.009 0.000 0.289 193 G HA3 0.602 4.567 3.960 0.009 0.000 0.289 193 G C 0.006 174.906 174.900 0.000 0.000 1.192 193 G CA -0.238 44.851 45.100 -0.019 0.000 0.921 193 G HN 0.785 nan 8.290 nan 0.000 0.512 194 V N -2.009 117.910 119.914 0.008 0.000 3.040 194 V HA 0.757 4.883 4.120 0.009 0.000 0.312 194 V C -0.556 175.567 176.094 0.047 0.000 1.115 194 V CA -1.227 61.092 62.300 0.032 0.000 0.998 194 V CB 1.900 33.736 31.823 0.022 0.000 1.042 194 V HN 0.617 nan 8.190 nan 0.000 0.433 195 I N 3.156 123.781 120.570 0.090 0.000 2.382 195 I HA 0.481 4.656 4.170 0.009 0.000 0.286 195 I C -1.018 175.188 176.117 0.148 0.000 1.002 195 I CA -0.443 60.919 61.300 0.103 0.000 1.135 195 I CB 1.766 39.826 38.000 0.100 0.000 1.288 195 I HN 0.488 nan 8.210 nan 0.000 0.448 196 I N 6.753 127.377 120.570 0.090 0.000 2.297 196 I HA 0.166 4.342 4.170 0.009 0.000 0.291 196 I C 0.428 176.602 176.117 0.095 0.000 1.033 196 I CA -0.197 61.151 61.300 0.080 0.000 1.253 196 I CB 0.826 38.843 38.000 0.027 0.000 1.396 196 I HN 0.452 nan 8.210 nan 0.000 0.476 197 K N 5.425 125.919 120.400 0.156 0.000 2.349 197 K HA 0.437 4.763 4.320 0.009 0.000 0.288 197 K C 1.074 177.717 176.600 0.073 0.000 1.058 197 K CA 0.707 57.073 56.287 0.132 0.000 0.953 197 K CB 0.273 32.913 32.500 0.233 0.000 0.997 197 K HN 0.853 nan 8.250 nan 0.000 0.477 198 G N 3.162 111.988 108.800 0.043 0.000 2.213 198 G HA2 -0.255 3.711 3.960 0.009 0.000 0.236 198 G HA3 -0.255 3.711 3.960 0.009 0.000 0.236 198 G C -0.208 174.702 174.900 0.017 0.000 0.991 198 G CA 0.030 45.147 45.100 0.027 0.000 0.629 198 G HN 0.593 nan 8.290 nan 0.000 0.517 199 L N 2.398 123.631 121.223 0.017 0.000 2.559 199 L HA 0.431 4.777 4.340 0.009 0.000 0.274 199 L C 0.440 177.308 176.870 -0.004 0.000 1.205 199 L CA -0.151 54.693 54.840 0.006 0.000 0.907 199 L CB 0.323 42.384 42.059 0.004 0.000 1.153 199 L HN 0.231 nan 8.230 nan 0.000 0.490 200 E N 4.968 125.161 120.200 -0.012 0.000 2.313 200 E HA 0.194 4.550 4.350 0.009 0.000 0.276 200 E C -0.680 175.897 176.600 -0.038 0.000 1.031 200 E CA -0.137 56.251 56.400 -0.021 0.000 0.857 200 E CB 0.847 30.535 29.700 -0.020 0.000 1.040 200 E HN 0.585 nan 8.360 nan 0.000 0.408 201 E N 2.319 122.498 120.200 -0.035 0.000 2.158 201 E HA 0.324 4.679 4.350 0.009 0.000 0.271 201 E C -0.630 175.942 176.600 -0.046 0.000 0.911 201 E CA -0.716 55.656 56.400 -0.046 0.000 0.767 201 E CB 1.247 30.931 29.700 -0.027 0.000 1.120 201 E HN 0.238 nan 8.360 nan 0.000 0.405 202 I N 2.321 122.853 120.570 -0.062 0.000 2.321 202 I HA 0.111 4.287 4.170 0.009 0.000 0.291 202 I C 0.459 176.533 176.117 -0.073 0.000 0.998 202 I CA -0.216 61.046 61.300 -0.063 0.000 1.227 202 I CB 1.565 39.528 38.000 -0.063 0.000 1.368 202 I HN 0.313 nan 8.210 nan 0.000 0.466 203 T N 5.698 120.187 114.554 -0.107 0.000 2.916 203 T HA 0.276 4.632 4.350 0.009 0.000 0.303 203 T C 0.065 174.605 174.700 -0.266 0.000 1.025 203 T CA -0.189 61.811 62.100 -0.166 0.000 1.142 203 T CB 0.501 69.247 68.868 -0.203 0.000 0.947 203 T HN 0.273 nan 8.240 nan 0.000 0.544 204 V N 4.989 124.839 119.914 -0.106 0.000 2.293 204 V HA 0.205 4.330 4.120 0.009 0.000 0.275 204 V C 0.559 176.719 176.094 0.109 0.000 1.021 204 V CA -0.562 61.743 62.300 0.008 0.000 0.815 204 V CB 0.468 32.458 31.823 0.278 0.000 1.025 204 V HN 0.950 nan 8.190 nan 0.000 0.448 205 H N 2.979 122.118 119.070 0.116 0.000 2.395 205 H HA 0.031 4.593 4.556 0.010 0.000 0.299 205 H C 0.852 176.184 175.328 0.007 0.000 1.070 205 H CA 1.379 57.465 56.048 0.064 0.000 1.356 205 H CB 0.278 30.038 29.762 -0.004 0.000 1.401 205 H HN 0.799 nan 8.280 nan 0.000 0.524 206 N N -1.356 117.254 118.700 -0.149 0.000 2.934 206 N HA 0.064 4.810 4.740 0.009 0.000 0.253 206 N C 0.169 175.120 175.510 -0.931 0.000 1.466 206 N CA -0.965 51.733 53.050 -0.588 0.000 0.858 206 N CB 1.246 39.611 38.487 -0.203 0.000 1.459 206 N HN -0.198 nan 8.380 nan 0.000 0.532 207 K N -0.420 119.411 120.400 -0.948 0.000 2.283 207 K HA -0.072 4.254 4.320 0.009 0.000 0.202 207 K C -0.334 176.290 176.600 0.039 0.000 1.048 207 K CA 1.212 57.233 56.287 -0.443 0.000 0.948 207 K CB -0.414 31.935 32.500 -0.252 0.000 0.742 207 K HN 0.617 nan 8.250 nan 0.000 0.458 208 D N 0.974 121.374 120.400 -0.001 0.000 2.378 208 D HA -0.092 4.554 4.640 0.009 0.000 0.227 208 D C 1.128 177.472 176.300 0.074 0.000 1.012 208 D CA 0.627 54.697 54.000 0.118 0.000 0.905 208 D CB 0.332 41.173 40.800 0.069 0.000 0.895 208 D HN 0.490 nan 8.370 nan 0.000 0.532 209 E N -0.305 119.892 120.200 -0.005 0.000 2.473 209 E HA 0.005 4.361 4.350 0.009 0.000 0.204 209 E C 1.809 178.378 176.600 -0.051 0.000 0.994 209 E CA -0.041 56.347 56.400 -0.020 0.000 0.945 209 E CB 0.658 30.344 29.700 -0.024 0.000 0.990 209 E HN -0.102 nan 8.360 nan 0.000 0.493 210 V N 0.888 120.762 119.914 -0.067 0.000 2.255 210 V HA -0.281 3.845 4.120 0.009 0.000 0.247 210 V C 2.028 177.934 176.094 -0.312 0.000 1.051 210 V CA 1.983 64.196 62.300 -0.145 0.000 1.018 210 V CB -0.637 31.085 31.823 -0.168 0.000 0.641 210 V HN 0.419 nan 8.190 nan 0.000 0.445 211 Y N 1.620 121.504 120.300 -0.694 0.000 2.145 211 Y HA -0.290 4.266 4.550 0.009 0.000 0.286 211 Y C 2.872 178.563 175.900 -0.349 0.000 1.145 211 Y CA 2.070 59.708 58.100 -0.770 0.000 1.148 211 Y CB -0.644 37.183 38.460 -1.054 0.000 0.981 211 Y HN 0.507 nan 8.280 nan 0.000 0.507 212 Q N -0.474 119.171 119.800 -0.259 0.000 2.152 212 Q HA -0.213 4.132 4.340 0.009 0.000 0.206 212 Q C 2.147 178.021 176.000 -0.211 0.000 0.985 212 Q CA 2.392 58.060 55.803 -0.225 0.000 0.863 212 Q CB -0.863 27.820 28.738 -0.091 0.000 0.904 212 Q HN 0.551 nan 8.270 nan 0.000 0.422 213 I N 1.150 121.623 120.570 -0.161 0.000 2.202 213 I HA -0.264 3.912 4.170 0.009 0.000 0.242 213 I C 2.428 178.484 176.117 -0.102 0.000 1.091 213 I CA 1.037 62.278 61.300 -0.098 0.000 1.368 213 I CB -0.347 37.631 38.000 -0.038 0.000 1.058 213 I HN 0.164 nan 8.210 nan 0.000 0.410 214 L N 0.341 121.467 121.223 -0.160 0.000 2.012 214 L HA -0.236 4.110 4.340 0.009 0.000 0.210 214 L C 2.536 179.262 176.870 -0.240 0.000 1.073 214 L CA 1.640 56.381 54.840 -0.165 0.000 0.748 214 L CB -0.788 41.124 42.059 -0.245 0.000 0.891 214 L HN 0.293 nan 8.230 nan 0.000 0.431 215 E N 0.175 120.124 120.200 -0.418 0.000 2.085 215 E HA -0.270 4.086 4.350 0.009 0.000 0.194 215 E C 2.179 178.668 176.600 -0.186 0.000 0.994 215 E CA 1.284 57.471 56.400 -0.355 0.000 0.801 215 E CB 0.011 29.442 29.700 -0.447 0.000 0.743 215 E HN 0.248 nan 8.360 nan 0.000 0.453 216 K N 0.158 120.467 120.400 -0.152 0.000 2.057 216 K HA -0.099 4.226 4.320 0.009 0.000 0.207 216 K C 1.993 178.555 176.600 -0.063 0.000 1.049 216 K CA 1.282 57.514 56.287 -0.092 0.000 0.931 216 K CB -0.482 31.974 32.500 -0.074 0.000 0.714 216 K HN 0.189 nan 8.250 nan 0.000 0.440 217 G N -0.017 108.754 108.800 -0.047 0.000 2.418 217 G HA2 -0.270 3.695 3.960 0.009 0.000 0.217 217 G HA3 -0.270 3.695 3.960 0.009 0.000 0.217 217 G C 1.577 176.470 174.900 -0.013 0.000 1.158 217 G CA 0.976 46.073 45.100 -0.006 0.000 0.771 217 G HN 0.404 nan 8.290 nan 0.000 0.545 218 A N 1.215 124.011 122.820 -0.040 0.000 1.902 218 A HA 0.249 4.575 4.320 0.009 0.000 0.217 218 A C 2.842 180.398 177.584 -0.046 0.000 1.181 218 A CA 2.300 54.314 52.037 -0.039 0.000 0.623 218 A CB -0.865 18.098 19.000 -0.062 0.000 0.818 218 A HN 0.813 nan 8.150 nan 0.000 0.443 219 A N -0.098 122.685 122.820 -0.061 0.000 1.865 219 A HA -0.217 4.108 4.320 0.009 0.000 0.217 219 A C 2.131 179.674 177.584 -0.068 0.000 1.191 219 A CA 1.948 53.948 52.037 -0.061 0.000 0.623 219 A CB -0.517 18.446 19.000 -0.062 0.000 0.826 219 A HN 0.527 nan 8.150 nan 0.000 0.444 220 K N -0.847 119.514 120.400 -0.066 0.000 2.147 220 K HA -0.110 4.216 4.320 0.009 0.000 0.205 220 K C 2.312 178.835 176.600 -0.128 0.000 1.049 220 K CA 1.251 57.487 56.287 -0.085 0.000 0.936 220 K CB -0.176 32.289 32.500 -0.058 0.000 0.722 220 K HN 0.403 nan 8.250 nan 0.000 0.446 221 R N 0.117 120.567 120.500 -0.082 0.000 2.081 221 R HA -0.086 4.260 4.340 0.009 0.000 0.235 221 R C 2.323 178.546 176.300 -0.128 0.000 1.131 221 R CA 1.675 57.727 56.100 -0.080 0.000 0.960 221 R CB -0.451 29.869 30.300 0.034 0.000 0.856 221 R HN 0.184 nan 8.270 nan 0.000 0.436 222 T N 0.190 114.690 114.554 -0.090 0.000 2.699 222 T HA -0.206 4.149 4.350 0.009 0.000 0.268 222 T C 2.043 176.660 174.700 -0.138 0.000 1.036 222 T CA 2.129 64.176 62.100 -0.090 0.000 1.147 222 T CB -0.496 68.334 68.868 -0.063 0.000 0.862 222 T HN 0.544 nan 8.240 nan 0.000 0.446 223 T N 0.838 115.295 114.554 -0.162 0.000 2.821 223 T HA 0.102 4.458 4.350 0.009 0.000 0.267 223 T C 2.277 176.794 174.700 -0.305 0.000 1.046 223 T CA 1.104 63.091 62.100 -0.189 0.000 1.139 223 T CB -0.583 68.193 68.868 -0.154 0.000 0.871 223 T HN 0.334 nan 8.240 nan 0.000 0.454 224 A N 2.019 124.569 122.820 -0.450 0.000 1.908 224 A HA 0.250 4.576 4.320 0.009 0.000 0.218 224 A C 2.853 179.968 177.584 -0.781 0.000 1.181 224 A CA 2.108 53.644 52.037 -0.835 0.000 0.627 224 A CB -1.478 16.717 19.000 -1.342 0.000 0.818 224 A HN 0.834 nan 8.150 nan 0.000 0.445 225 A N -0.347 122.193 122.820 -0.467 0.000 1.972 225 A HA -0.094 4.231 4.320 0.009 0.000 0.219 225 A C 2.432 179.914 177.584 -0.169 0.000 1.169 225 A CA 2.499 54.413 52.037 -0.204 0.000 0.635 225 A CB -1.349 17.611 19.000 -0.066 0.000 0.810 225 A HN 0.800 nan 8.150 nan 0.000 0.446 226 T N -2.165 112.282 114.554 -0.179 0.000 2.777 226 T HA -0.089 4.267 4.350 0.009 0.000 0.266 226 T C 1.722 176.336 174.700 -0.144 0.000 1.040 226 T CA 1.519 63.540 62.100 -0.131 0.000 1.141 226 T CB -0.355 68.444 68.868 -0.116 0.000 0.868 226 T HN 0.220 nan 8.240 nan 0.000 0.444 227 L N -0.441 120.655 121.223 -0.213 0.000 2.270 227 L HA 0.524 4.870 4.340 0.009 0.000 0.210 227 L C 0.659 177.405 176.870 -0.206 0.000 1.104 227 L CA 0.911 55.633 54.840 -0.198 0.000 0.804 227 L CB -0.214 41.705 42.059 -0.234 0.000 0.937 227 L HN 0.310 nan 8.230 nan 0.000 0.450 228 M N 0.150 119.573 119.600 -0.295 0.000 2.321 228 M HA 0.266 4.752 4.480 0.009 0.000 0.315 228 M C -0.544 175.655 176.300 -0.169 0.000 1.052 228 M CA -0.231 54.872 55.300 -0.327 0.000 0.936 228 M CB 1.727 33.873 32.600 -0.756 0.000 1.639 228 M HN -0.001 nan 8.290 nan 0.000 0.433 229 N N 1.633 120.336 118.700 0.006 0.000 2.483 229 N HA 0.291 5.037 4.740 0.009 0.000 0.264 229 N C 0.493 176.095 175.510 0.154 0.000 1.197 229 N CA 0.188 53.291 53.050 0.088 0.000 0.927 229 N CB 0.594 39.156 38.487 0.123 0.000 1.065 229 N HN 0.931 nan 8.380 nan 0.000 0.461 230 A N 1.356 124.234 122.820 0.098 0.000 2.715 230 A HA -0.297 4.029 4.320 0.009 0.000 0.301 230 A C 1.046 178.711 177.584 0.135 0.000 1.515 230 A CA 0.974 53.070 52.037 0.098 0.000 0.816 230 A CB -2.404 16.644 19.000 0.081 0.000 1.004 230 A HN 0.928 nan 8.150 nan 0.000 0.483 231 Y N 1.335 121.612 120.300 -0.038 0.000 2.139 231 Y HA -0.328 4.229 4.550 0.012 0.000 0.282 231 Y C 2.639 178.539 175.900 -0.000 0.000 1.179 231 Y CA 3.201 61.236 58.100 -0.109 0.000 1.161 231 Y CB -0.248 38.028 38.460 -0.307 0.000 0.970 231 Y HN 0.937 nan 8.280 nan 0.000 0.511 232 S N -1.895 113.816 115.700 0.017 0.000 2.428 232 S HA -0.125 4.351 4.470 0.009 0.000 0.230 232 S C 1.893 176.438 174.600 -0.091 0.000 1.014 232 S CA 1.279 59.456 58.200 -0.038 0.000 0.957 232 S CB -0.477 62.744 63.200 0.036 0.000 0.784 232 S HN 0.399 nan 8.310 nan 0.000 0.499 233 S N 1.178 116.836 115.700 -0.069 0.000 2.456 233 S HA 0.264 4.740 4.470 0.009 0.000 0.224 233 S C 1.862 176.381 174.600 -0.136 0.000 1.035 233 S CA -0.008 58.139 58.200 -0.089 0.000 0.940 233 S CB -0.046 63.123 63.200 -0.052 0.000 0.799 233 S HN 0.519 nan 8.310 nan 0.000 0.508 234 R N 1.544 121.984 120.500 -0.100 0.000 2.265 234 R HA 0.194 4.539 4.340 0.009 0.000 0.194 234 R C 0.641 176.805 176.300 -0.225 0.000 0.931 234 R CA 0.166 56.190 56.100 -0.128 0.000 1.032 234 R CB 0.229 30.530 30.300 0.001 0.000 0.980 234 R HN 0.366 nan 8.270 nan 0.000 0.497 235 S N 0.406 115.956 115.700 -0.250 0.000 2.617 235 S HA 0.233 4.709 4.470 0.009 0.000 0.269 235 S C -0.235 174.172 174.600 -0.321 0.000 1.292 235 S CA -0.608 57.429 58.200 -0.272 0.000 1.010 235 S CB 1.040 63.843 63.200 -0.662 0.000 0.944 235 S HN 0.148 nan 8.310 nan 0.000 0.536 236 H N 0.629 119.689 119.070 -0.017 0.000 2.495 236 H HA 0.571 5.132 4.556 0.007 0.000 0.348 236 H C -0.492 174.872 175.328 0.061 0.000 1.113 236 H CA -0.629 55.440 56.048 0.034 0.000 1.195 236 H CB 1.859 31.666 29.762 0.076 0.000 1.521 236 H HN 0.833 nan 8.280 nan 0.000 0.509 237 S N 1.538 117.348 115.700 0.184 0.000 2.500 237 S HA 0.528 5.004 4.470 0.009 0.000 0.301 237 S C -0.512 174.182 174.600 0.157 0.000 1.092 237 S CA -0.814 57.484 58.200 0.163 0.000 1.030 237 S CB 1.815 65.100 63.200 0.141 0.000 1.031 237 S HN 0.286 nan 8.310 nan 0.000 0.483 238 V N 3.636 123.633 119.914 0.138 0.000 2.349 238 V HA 0.440 4.566 4.120 0.009 0.000 0.284 238 V C -1.116 175.046 176.094 0.114 0.000 1.014 238 V CA -0.556 61.806 62.300 0.102 0.000 0.826 238 V CB 0.430 32.287 31.823 0.056 0.000 1.009 238 V HN 0.897 nan 8.190 nan 0.000 0.431 239 F N 3.884 123.840 119.950 0.009 0.000 2.371 239 F HA 0.603 5.135 4.527 0.008 0.000 0.363 239 F C 0.577 176.375 175.800 -0.003 0.000 1.122 239 F CA 0.089 58.094 58.000 0.009 0.000 1.129 239 F CB 1.176 40.182 39.000 0.010 0.000 1.173 239 F HN 0.422 nan 8.300 nan 0.000 0.489 240 S N 5.174 120.789 115.700 -0.141 0.000 2.451 240 S HA 0.593 5.069 4.470 0.009 0.000 0.301 240 S C -0.949 173.624 174.600 -0.044 0.000 1.116 240 S CA -0.708 57.470 58.200 -0.036 0.000 1.093 240 S CB 1.766 64.925 63.200 -0.068 0.000 1.017 240 S HN 0.532 nan 8.310 nan 0.000 0.482 241 V N 3.945 123.912 119.914 0.087 0.000 2.495 241 V HA 0.700 4.825 4.120 0.009 0.000 0.298 241 V C -0.776 175.343 176.094 0.041 0.000 1.031 241 V CA -0.053 62.304 62.300 0.095 0.000 0.871 241 V CB 1.890 33.823 31.823 0.185 0.000 0.988 241 V HN 0.924 nan 8.190 nan 0.000 0.432 242 T N 8.137 122.711 114.554 0.034 0.000 2.840 242 T HA 0.596 4.952 4.350 0.009 0.000 0.287 242 T C -0.541 174.178 174.700 0.032 0.000 0.991 242 T CA -0.084 62.021 62.100 0.009 0.000 0.964 242 T CB 0.942 69.825 68.868 0.025 0.000 0.954 242 T HN 0.529 nan 8.240 nan 0.000 0.438 243 I N 3.197 123.750 120.570 -0.028 0.000 2.355 243 I HA 0.362 4.538 4.170 0.009 0.000 0.288 243 I C -0.384 175.697 176.117 -0.061 0.000 0.999 243 I CA -0.884 60.424 61.300 0.013 0.000 1.163 243 I CB 0.891 38.884 38.000 -0.012 0.000 1.316 243 I HN 0.589 nan 8.210 nan 0.000 0.454 244 H N 6.734 125.837 119.070 0.055 0.000 2.552 244 H HA 0.595 5.156 4.556 0.010 0.000 0.311 244 H C -0.587 174.795 175.328 0.089 0.000 1.071 244 H CA -0.127 55.951 56.048 0.050 0.000 1.307 244 H CB 1.137 30.920 29.762 0.035 0.000 1.416 244 H HN 0.466 nan 8.280 nan 0.000 0.464 245 M N 2.516 122.206 119.600 0.151 0.000 2.395 245 M HA 0.332 4.817 4.480 0.009 0.000 0.307 245 M C -0.312 176.052 176.300 0.107 0.000 1.091 245 M CA -0.503 54.883 55.300 0.144 0.000 0.919 245 M CB 2.353 35.001 32.600 0.080 0.000 1.662 245 M HN 0.367 nan 8.290 nan 0.000 0.440 246 K N 2.412 122.881 120.400 0.114 0.000 2.606 246 K HA 0.221 4.546 4.320 0.009 0.000 0.196 246 K C -0.877 175.768 176.600 0.075 0.000 1.048 246 K CA -0.159 56.175 56.287 0.079 0.000 1.017 246 K CB 0.804 33.345 32.500 0.069 0.000 1.413 246 K HN 0.684 nan 8.250 nan 0.000 0.568 247 E N 1.428 121.664 120.200 0.060 0.000 2.344 247 E HA 0.060 4.415 4.350 0.009 0.000 0.270 247 E C -0.978 175.646 176.600 0.039 0.000 1.021 247 E CA 0.267 56.697 56.400 0.050 0.000 0.887 247 E CB 0.789 30.508 29.700 0.032 0.000 0.997 247 E HN 0.188 nan 8.360 nan 0.000 0.429 248 T N 4.210 118.788 114.554 0.040 0.000 2.788 248 T HA 0.170 4.526 4.350 0.009 0.000 0.296 248 T C 0.084 174.800 174.700 0.026 0.000 1.009 248 T CA -0.678 61.440 62.100 0.031 0.000 0.949 248 T CB 1.118 70.004 68.868 0.031 0.000 0.946 248 T HN 0.629 nan 8.240 nan 0.000 0.453 249 T N 1.066 115.632 114.554 0.021 0.000 2.701 249 T HA 0.168 4.524 4.350 0.009 0.000 0.303 249 T C 1.685 176.395 174.700 0.017 0.000 1.030 249 T CA -0.772 61.339 62.100 0.017 0.000 1.010 249 T CB 0.339 69.215 68.868 0.014 0.000 1.007 249 T HN 0.349 nan 8.240 nan 0.000 0.532 250 I N 0.355 120.935 120.570 0.015 0.000 2.830 250 I HA -0.024 4.152 4.170 0.009 0.000 0.263 250 I C 1.087 177.212 176.117 0.013 0.000 1.230 250 I CA 0.829 62.138 61.300 0.015 0.000 1.480 250 I CB -1.280 36.728 38.000 0.013 0.000 1.095 250 I HN 0.623 nan 8.210 nan 0.000 0.455 251 D N 1.097 121.504 120.400 0.012 0.000 2.328 251 D HA 0.186 4.832 4.640 0.009 0.000 0.221 251 D C 1.686 177.992 176.300 0.011 0.000 1.072 251 D CA 0.674 54.681 54.000 0.010 0.000 0.850 251 D CB 0.445 41.251 40.800 0.009 0.000 0.922 251 D HN 0.421 nan 8.370 nan 0.000 0.516 252 G N 1.635 110.443 108.800 0.012 0.000 2.143 252 G HA2 -0.309 3.657 3.960 0.009 0.000 0.248 252 G HA3 -0.309 3.657 3.960 0.009 0.000 0.248 252 G C -0.084 174.823 174.900 0.012 0.000 0.991 252 G CA -0.131 44.976 45.100 0.013 0.000 0.689 252 G HN 0.388 nan 8.290 nan 0.000 0.522 253 E N 0.662 120.870 120.200 0.012 0.000 2.316 253 E HA 0.452 4.808 4.350 0.009 0.000 0.275 253 E C 0.296 176.905 176.600 0.014 0.000 1.029 253 E CA 0.097 56.503 56.400 0.011 0.000 0.871 253 E CB 0.521 30.227 29.700 0.010 0.000 1.022 253 E HN 0.679 nan 8.360 nan 0.000 0.418 254 E N 3.139 123.347 120.200 0.013 0.000 2.145 254 E HA 0.315 4.671 4.350 0.009 0.000 0.270 254 E C -1.133 175.475 176.600 0.014 0.000 0.906 254 E CA -0.830 55.580 56.400 0.016 0.000 0.761 254 E CB 0.760 30.471 29.700 0.017 0.000 1.116 254 E HN 0.145 nan 8.360 nan 0.000 0.408 255 L N 3.724 124.957 121.223 0.016 0.000 2.296 255 L HA 0.473 4.819 4.340 0.009 0.000 0.286 255 L C -0.483 176.397 176.870 0.017 0.000 1.023 255 L CA -1.288 53.558 54.840 0.011 0.000 0.812 255 L CB 1.240 43.302 42.059 0.006 0.000 1.223 255 L HN 0.562 nan 8.230 nan 0.000 0.421 256 V N 4.224 124.145 119.914 0.012 0.000 2.333 256 V HA 0.414 4.539 4.120 0.009 0.000 0.274 256 V C 0.176 176.268 176.094 -0.002 0.000 1.028 256 V CA -0.612 61.699 62.300 0.019 0.000 0.851 256 V CB 1.187 33.025 31.823 0.025 0.000 1.000 256 V HN 0.716 nan 8.190 nan 0.000 0.456 257 K N 5.798 126.195 120.400 -0.005 0.000 2.375 257 K HA 0.762 5.088 4.320 0.009 0.000 0.249 257 K C -1.254 175.306 176.600 -0.067 0.000 0.942 257 K CA -0.693 55.569 56.287 -0.042 0.000 0.806 257 K CB 2.943 35.419 32.500 -0.041 0.000 1.227 257 K HN 0.446 nan 8.250 nan 0.000 0.430 258 I N 1.470 121.968 120.570 -0.121 0.000 2.468 258 I HA 0.364 4.540 4.170 0.009 0.000 0.285 258 I C -0.150 175.869 176.117 -0.162 0.000 1.039 258 I CA -0.696 60.471 61.300 -0.221 0.000 1.074 258 I CB 2.136 39.948 38.000 -0.313 0.000 1.228 258 I HN 0.723 nan 8.210 nan 0.000 0.436 259 G N 4.897 113.617 108.800 -0.135 0.000 2.453 259 G HA2 0.633 4.599 3.960 0.009 0.000 0.323 259 G HA3 0.633 4.599 3.960 0.009 0.000 0.323 259 G C -1.434 173.429 174.900 -0.062 0.000 1.198 259 G CA -0.516 44.543 45.100 -0.069 0.000 0.959 259 G HN 0.482 nan 8.290 nan 0.000 0.482 260 K N 0.424 120.808 120.400 -0.026 0.000 2.426 260 K HA 0.651 4.976 4.320 0.009 0.000 0.251 260 K C -1.940 174.665 176.600 0.009 0.000 0.941 260 K CA -0.842 55.437 56.287 -0.013 0.000 0.808 260 K CB 2.423 34.910 32.500 -0.021 0.000 1.265 260 K HN 0.358 nan 8.250 nan 0.000 0.432 261 L N 2.877 124.113 121.223 0.020 0.000 2.438 261 L HA 0.458 4.804 4.340 0.009 0.000 0.270 261 L C -1.831 175.059 176.870 0.033 0.000 0.972 261 L CA -0.150 54.705 54.840 0.025 0.000 0.831 261 L CB 1.735 43.818 42.059 0.039 0.000 1.273 261 L HN 0.624 nan 8.230 nan 0.000 0.405 262 N N 5.848 124.542 118.700 -0.010 0.000 2.424 262 N HA 0.604 5.350 4.740 0.009 0.000 0.271 262 N C -1.345 174.135 175.510 -0.049 0.000 0.985 262 N CA -0.500 52.536 53.050 -0.023 0.000 0.921 262 N CB 1.496 39.931 38.487 -0.085 0.000 1.149 262 N HN 0.492 nan 8.380 nan 0.000 0.492 263 L N 2.730 123.977 121.223 0.040 0.000 2.277 263 L HA 0.481 4.827 4.340 0.009 0.000 0.284 263 L C -0.804 176.082 176.870 0.026 0.000 1.028 263 L CA -0.971 53.878 54.840 0.016 0.000 0.835 263 L CB 0.907 42.991 42.059 0.040 0.000 1.215 263 L HN 0.251 nan 8.230 nan 0.000 0.425 264 V N 1.407 121.289 119.914 -0.053 0.000 2.384 264 V HA 0.274 4.400 4.120 0.009 0.000 0.287 264 V C -0.343 175.820 176.094 0.115 0.000 1.020 264 V CA -0.537 61.769 62.300 0.010 0.000 0.850 264 V CB 1.927 33.672 31.823 -0.131 0.000 0.987 264 V HN 0.565 nan 8.190 nan 0.000 0.436 265 D N 5.107 125.585 120.400 0.129 0.000 2.467 265 D HA 0.378 5.024 4.640 0.009 0.000 0.220 265 D C -0.092 176.287 176.300 0.132 0.000 1.103 265 D CA -0.186 53.881 54.000 0.111 0.000 0.886 265 D CB 0.812 41.651 40.800 0.065 0.000 1.025 265 D HN 0.401 nan 8.370 nan 0.000 0.514 266 L N 1.750 123.080 121.223 0.179 0.000 2.464 266 L HA 0.354 4.700 4.340 0.009 0.000 0.264 266 L C 1.242 178.055 176.870 -0.096 0.000 1.199 266 L CA -0.837 54.121 54.840 0.197 0.000 0.818 266 L CB 0.531 42.754 42.059 0.274 0.000 1.102 266 L HN 0.342 nan 8.230 nan 0.000 0.473 267 A N 1.291 123.859 122.820 -0.420 0.000 2.520 267 A HA 0.348 4.673 4.320 0.009 0.000 0.235 267 A C 0.704 178.103 177.584 -0.308 0.000 1.065 267 A CA 0.169 51.921 52.037 -0.475 0.000 0.764 267 A CB -0.164 18.393 19.000 -0.739 0.000 1.002 267 A HN 0.834 nan 8.150 nan 0.000 0.502 268 G N 0.474 109.120 108.800 -0.257 0.000 2.353 268 G HA2 0.325 4.290 3.960 0.009 0.000 0.239 268 G HA3 0.325 4.290 3.960 0.009 0.000 0.239 268 G C 1.028 175.754 174.900 -0.291 0.000 1.295 268 G CA 0.360 45.307 45.100 -0.255 0.000 0.884 268 G HN 1.510 nan 8.290 nan 0.000 0.537 269 S N 0.853 116.306 115.700 -0.412 0.000 2.607 269 S HA -0.010 4.466 4.470 0.009 0.000 0.224 269 S C 0.937 175.410 174.600 -0.211 0.000 0.969 269 S CA 0.302 58.251 58.200 -0.419 0.000 0.927 269 S CB -0.172 62.566 63.200 -0.770 0.000 0.772 269 S HN 0.787 nan 8.310 nan 0.000 0.533 270 E N 1.901 122.004 120.200 -0.162 0.000 2.398 270 E HA 0.220 4.576 4.350 0.009 0.000 0.263 270 E C -0.519 176.043 176.600 -0.063 0.000 1.046 270 E CA -0.281 56.062 56.400 -0.094 0.000 0.908 270 E CB 0.358 30.010 29.700 -0.079 0.000 0.963 270 E HN 0.315 nan 8.360 nan 0.000 0.431 288 I N 1.002 121.557 120.570 -0.025 0.000 2.440 288 I HA 0.468 4.643 4.170 0.009 0.000 0.294 288 I C -0.442 175.657 176.117 -0.031 0.000 0.995 288 I CA -0.624 60.664 61.300 -0.019 0.000 1.306 288 I CB 1.228 39.224 38.000 -0.007 0.000 1.407 288 I HN 0.479 nan 8.210 nan 0.000 0.501 289 N N 4.066 122.756 118.700 -0.016 0.000 2.817 289 N HA 0.079 4.824 4.740 0.009 0.000 0.234 289 N C 0.846 176.378 175.510 0.036 0.000 1.066 289 N CA -0.427 52.625 53.050 0.003 0.000 0.926 289 N CB 0.748 39.244 38.487 0.014 0.000 1.176 289 N HN 0.714 nan 8.380 nan 0.000 0.506 290 Q N 1.019 120.830 119.800 0.017 0.000 2.133 290 Q HA -0.179 4.167 4.340 0.009 0.000 0.208 290 Q C 1.245 177.257 176.000 0.021 0.000 0.991 290 Q CA 1.967 57.780 55.803 0.017 0.000 0.867 290 Q CB -0.131 28.610 28.738 0.004 0.000 0.911 290 Q HN 0.532 nan 8.270 nan 0.000 0.417 291 S N -0.548 115.164 115.700 0.021 0.000 2.383 291 S HA -0.071 4.405 4.470 0.009 0.000 0.227 291 S C 1.598 176.190 174.600 -0.014 0.000 1.026 291 S CA 0.918 59.085 58.200 -0.055 0.000 0.981 291 S CB -0.313 62.742 63.200 -0.241 0.000 0.818 291 S HN 0.386 nan 8.310 nan 0.000 0.472 292 L N 1.726 123.027 121.223 0.129 0.000 2.056 292 L HA 0.061 4.407 4.340 0.009 0.000 0.207 292 L C 1.950 178.890 176.870 0.117 0.000 1.078 292 L CA 1.490 56.438 54.840 0.180 0.000 0.749 292 L CB -0.564 41.610 42.059 0.192 0.000 0.901 292 L HN 0.269 nan 8.230 nan 0.000 0.433 293 L N -1.341 119.930 121.223 0.080 0.000 2.042 293 L HA -0.234 4.112 4.340 0.009 0.000 0.210 293 L C 2.282 179.185 176.870 0.056 0.000 1.076 293 L CA 1.842 56.722 54.840 0.067 0.000 0.749 293 L CB -0.963 41.121 42.059 0.042 0.000 0.893 293 L HN 0.260 nan 8.230 nan 0.000 0.432 294 T N -0.110 114.465 114.554 0.035 0.000 2.904 294 T HA -0.137 4.219 4.350 0.009 0.000 0.267 294 T C 1.797 176.501 174.700 0.006 0.000 1.059 294 T CA 0.915 63.020 62.100 0.009 0.000 1.137 294 T CB -0.159 68.710 68.868 0.001 0.000 0.879 294 T HN 0.123 nan 8.240 nan 0.000 0.467 295 L N 1.696 122.941 121.223 0.036 0.000 2.012 295 L HA 0.060 4.406 4.340 0.009 0.000 0.210 295 L C 2.567 179.467 176.870 0.050 0.000 1.073 295 L CA 2.102 56.967 54.840 0.041 0.000 0.748 295 L CB -1.174 40.928 42.059 0.071 0.000 0.891 295 L HN 0.270 nan 8.230 nan 0.000 0.431 296 G N -0.825 108.063 108.800 0.147 0.000 2.440 296 G HA2 -0.279 3.687 3.960 0.009 0.000 0.218 296 G HA3 -0.279 3.687 3.960 0.009 0.000 0.218 296 G C 1.717 176.599 174.900 -0.030 0.000 1.154 296 G CA 0.937 46.116 45.100 0.132 0.000 0.767 296 G HN 0.440 nan 8.290 nan 0.000 0.552 297 R N -0.324 120.165 120.500 -0.019 0.000 2.092 297 R HA 0.055 4.401 4.340 0.009 0.000 0.231 297 R C 2.605 178.831 176.300 -0.124 0.000 1.119 297 R CA 0.814 56.877 56.100 -0.062 0.000 0.970 297 R CB -0.476 29.800 30.300 -0.041 0.000 0.864 297 R HN 0.278 nan 8.270 nan 0.000 0.440 298 V N 1.403 121.230 119.914 -0.144 0.000 2.343 298 V HA -0.230 3.895 4.120 0.009 0.000 0.247 298 V C 2.182 178.155 176.094 -0.203 0.000 1.051 298 V CA 1.704 63.865 62.300 -0.231 0.000 1.036 298 V CB -0.319 31.372 31.823 -0.220 0.000 0.654 298 V HN 0.270 nan 8.190 nan 0.000 0.451 299 I N -0.340 120.122 120.570 -0.180 0.000 2.252 299 I HA -0.209 3.967 4.170 0.009 0.000 0.245 299 I C 2.511 178.509 176.117 -0.198 0.000 1.102 299 I CA 1.663 62.836 61.300 -0.213 0.000 1.385 299 I CB -0.586 37.215 38.000 -0.331 0.000 1.064 299 I HN 0.311 nan 8.210 nan 0.000 0.414 300 T N 0.866 115.311 114.554 -0.182 0.000 2.684 300 T HA -0.200 4.156 4.350 0.009 0.000 0.267 300 T C 2.089 176.718 174.700 -0.118 0.000 1.036 300 T CA 1.586 63.602 62.100 -0.139 0.000 1.148 300 T CB -0.378 68.427 68.868 -0.106 0.000 0.863 300 T HN 0.477 nan 8.240 nan 0.000 0.436 301 A N 1.184 123.924 122.820 -0.132 0.000 1.908 301 A HA -0.014 4.312 4.320 0.009 0.000 0.218 301 A C 2.293 179.805 177.584 -0.121 0.000 1.181 301 A CA 1.335 53.294 52.037 -0.130 0.000 0.627 301 A CB -0.876 18.012 19.000 -0.186 0.000 0.818 301 A HN 0.494 nan 8.150 nan 0.000 0.445 302 L N -0.070 121.072 121.223 -0.135 0.000 2.217 302 L HA -0.115 4.231 4.340 0.009 0.000 0.211 302 L C 2.549 179.371 176.870 -0.081 0.000 1.107 302 L CA 1.184 55.966 54.840 -0.097 0.000 0.783 302 L CB -0.433 41.576 42.059 -0.083 0.000 0.919 302 L HN 0.471 nan 8.230 nan 0.000 0.442 303 V N -3.457 116.399 119.914 -0.097 0.000 2.535 303 V HA -0.056 4.070 4.120 0.009 0.000 0.246 303 V C 1.711 177.765 176.094 -0.068 0.000 1.045 303 V CA 0.959 63.207 62.300 -0.087 0.000 1.058 303 V CB -0.431 31.326 31.823 -0.109 0.000 0.689 303 V HN 0.366 nan 8.190 nan 0.000 0.461 304 E N -0.067 120.093 120.200 -0.066 0.000 2.502 304 E HA 0.115 4.471 4.350 0.009 0.000 0.194 304 E C 0.316 176.891 176.600 -0.041 0.000 1.062 304 E CA -0.133 56.238 56.400 -0.049 0.000 0.867 304 E CB 0.048 29.720 29.700 -0.047 0.000 0.888 304 E HN 0.369 nan 8.360 nan 0.000 0.510 305 R N -0.222 120.251 120.500 -0.045 0.000 3.875 305 R HA -0.124 4.222 4.340 0.009 0.000 0.321 305 R C -0.443 175.841 176.300 -0.027 0.000 1.196 305 R CA 0.740 56.820 56.100 -0.033 0.000 0.868 305 R CB -3.297 26.989 30.300 -0.024 0.000 1.333 305 R HN 0.133 nan 8.270 nan 0.000 0.522 306 T N 2.417 116.950 114.554 -0.035 0.000 2.934 306 T HA 0.082 4.437 4.350 0.009 0.000 0.306 306 T C -0.375 174.318 174.700 -0.012 0.000 1.042 306 T CA -0.541 61.546 62.100 -0.022 0.000 1.145 306 T CB 0.890 69.740 68.868 -0.031 0.000 0.982 306 T HN 0.142 nan 8.240 nan 0.000 0.544 307 P HA -0.104 nan 4.420 nan 0.000 0.217 307 P C 0.268 177.610 177.300 0.070 0.000 1.150 307 P CA 1.186 64.309 63.100 0.038 0.000 0.832 307 P CB 0.061 31.787 31.700 0.044 0.000 0.787 308 H N 0.339 119.390 119.070 -0.031 0.000 2.594 308 H HA 0.405 4.958 4.556 -0.004 0.000 0.304 308 H C -1.023 174.249 175.328 -0.093 0.000 1.068 308 H CA -0.612 55.412 56.048 -0.041 0.000 1.308 308 H CB 0.374 30.118 29.762 -0.030 0.000 1.409 308 H HN -0.309 nan 8.280 nan 0.000 0.460 309 V N 8.920 128.467 119.914 -0.612 0.000 2.357 309 V HA 0.245 4.370 4.120 0.009 0.000 0.284 309 V C -1.776 173.786 176.094 -0.887 0.000 1.018 309 V CA -1.547 60.331 62.300 -0.703 0.000 0.841 309 V CB 1.674 33.060 31.823 -0.727 0.000 0.991 309 V HN 0.857 nan 8.190 nan 0.000 0.437 310 P HA 0.069 nan 4.420 nan 0.000 0.246 310 P C 0.607 177.786 177.300 -0.201 0.000 1.686 310 P CA -0.110 62.770 63.100 -0.367 0.000 0.867 310 P CB -0.154 31.444 31.700 -0.170 0.000 1.733 311 Y N 0.854 121.085 120.300 -0.115 0.000 2.096 311 Y HA -0.231 4.335 4.550 0.027 0.000 0.278 311 Y C 2.674 178.557 175.900 -0.029 0.000 1.192 311 Y CA 1.655 59.722 58.100 -0.056 0.000 1.143 311 Y CB -1.157 37.277 38.460 -0.045 0.000 0.963 311 Y HN 0.053 nan 8.280 nan 0.000 0.505 312 R N 0.690 121.279 120.500 0.149 0.000 2.285 312 R HA -0.109 4.237 4.340 0.009 0.000 0.213 312 R C 1.420 177.756 176.300 0.060 0.000 1.068 312 R CA 0.783 56.941 56.100 0.097 0.000 1.004 312 R CB -0.139 30.221 30.300 0.101 0.000 0.873 312 R HN 0.491 nan 8.270 nan 0.000 0.467 313 E N -0.144 120.084 120.200 0.046 0.000 2.511 313 E HA -0.046 4.310 4.350 0.009 0.000 0.196 313 E C -0.012 176.598 176.600 0.017 0.000 1.066 313 E CA 0.474 56.891 56.400 0.028 0.000 0.871 313 E CB 0.324 30.036 29.700 0.020 0.000 0.863 313 E HN 0.234 nan 8.360 nan 0.000 0.520 314 S N -1.199 114.512 115.700 0.019 0.000 2.565 314 S HA 0.269 4.745 4.470 0.009 0.000 0.269 314 S C 0.444 175.043 174.600 -0.001 0.000 1.153 314 S CA -1.008 57.194 58.200 0.002 0.000 0.835 314 S CB 1.835 65.029 63.200 -0.010 0.000 1.122 314 S HN -0.252 nan 8.310 nan 0.000 0.462 315 K N 0.360 120.748 120.400 -0.019 0.000 2.063 315 K HA -0.071 4.255 4.320 0.009 0.000 0.208 315 K C 1.827 178.416 176.600 -0.019 0.000 1.048 315 K CA 1.514 57.787 56.287 -0.023 0.000 0.928 315 K CB -0.949 31.535 32.500 -0.027 0.000 0.713 315 K HN 0.591 nan 8.250 nan 0.000 0.442 316 L N 1.460 122.655 121.223 -0.048 0.000 2.005 316 L HA -0.162 4.184 4.340 0.009 0.000 0.207 316 L C 2.356 179.244 176.870 0.030 0.000 1.072 316 L CA 2.390 57.200 54.840 -0.049 0.000 0.744 316 L CB -1.068 40.876 42.059 -0.192 0.000 0.895 316 L HN 0.373 nan 8.230 nan 0.000 0.433 317 T N -3.423 111.160 114.554 0.048 0.000 2.962 317 T HA -0.145 4.210 4.350 0.009 0.000 0.270 317 T C 2.030 176.808 174.700 0.130 0.000 1.088 317 T CA 1.066 63.245 62.100 0.131 0.000 1.127 317 T CB -0.432 68.524 68.868 0.146 0.000 0.883 317 T HN 0.336 nan 8.240 nan 0.000 0.493 318 R N 0.340 120.882 120.500 0.070 0.000 2.073 318 R HA 0.247 4.593 4.340 0.009 0.000 0.229 318 R C 2.441 178.742 176.300 0.002 0.000 1.120 318 R CA 1.212 57.330 56.100 0.030 0.000 0.967 318 R CB -0.429 29.883 30.300 0.020 0.000 0.862 318 R HN 0.399 nan 8.270 nan 0.000 0.436 319 I N 0.506 121.083 120.570 0.013 0.000 2.252 319 I HA -0.245 3.931 4.170 0.009 0.000 0.245 319 I C 1.552 177.676 176.117 0.012 0.000 1.102 319 I CA 1.324 62.630 61.300 0.009 0.000 1.385 319 I CB 0.096 38.105 38.000 0.015 0.000 1.064 319 I HN 0.126 nan 8.210 nan 0.000 0.414 320 L N 0.399 121.649 121.223 0.045 0.000 2.728 320 L HA 0.074 4.420 4.340 0.009 0.000 0.238 320 L C 2.242 179.141 176.870 0.048 0.000 1.143 320 L CA -0.061 54.823 54.840 0.073 0.000 0.937 320 L CB -0.253 41.917 42.059 0.184 0.000 1.225 320 L HN 0.300 nan 8.230 nan 0.000 0.507 321 Q N 0.122 119.888 119.800 -0.057 0.000 2.197 321 Q HA -0.325 4.020 4.340 0.009 0.000 0.211 321 Q C 1.277 177.113 176.000 -0.273 0.000 0.993 321 Q CA 2.452 58.070 55.803 -0.308 0.000 0.883 321 Q CB -0.491 27.806 28.738 -0.735 0.000 0.916 321 Q HN 0.357 nan 8.270 nan 0.000 0.418 322 D N 0.413 120.722 120.400 -0.151 0.000 2.263 322 D HA -0.055 4.590 4.640 0.009 0.000 0.208 322 D C 1.090 177.394 176.300 0.007 0.000 0.971 322 D CA 1.188 55.142 54.000 -0.076 0.000 0.867 322 D CB -0.022 40.747 40.800 -0.052 0.000 0.929 322 D HN 0.302 nan 8.370 nan 0.000 0.492 323 S N -0.950 114.784 115.700 0.057 0.000 2.603 323 S HA 0.152 4.627 4.470 0.009 0.000 0.220 323 S C 0.507 175.223 174.600 0.193 0.000 0.967 323 S CA 0.059 58.340 58.200 0.136 0.000 0.920 323 S CB 0.278 63.586 63.200 0.179 0.000 0.773 323 S HN 0.218 nan 8.310 nan 0.000 0.529 324 L N 1.204 122.526 121.223 0.164 0.000 2.433 324 L HA 0.496 4.842 4.340 0.009 0.000 0.256 324 L C 0.712 177.703 176.870 0.200 0.000 1.063 324 L CA -0.567 54.391 54.840 0.196 0.000 0.922 324 L CB 0.851 43.073 42.059 0.271 0.000 1.238 324 L HN 0.187 nan 8.230 nan 0.000 0.466 325 G N 1.164 110.037 108.800 0.122 0.000 2.225 325 G HA2 -0.136 3.830 3.960 0.009 0.000 0.264 325 G HA3 -0.136 3.830 3.960 0.009 0.000 0.264 325 G C 0.236 175.181 174.900 0.075 0.000 1.060 325 G CA 0.110 45.271 45.100 0.102 0.000 0.833 325 G HN 0.840 nan 8.290 nan 0.000 0.498 326 G N -1.434 107.393 108.800 0.045 0.000 3.251 326 G HA2 0.642 4.608 3.960 0.009 0.000 0.248 326 G HA3 0.642 4.608 3.960 0.009 0.000 0.248 326 G C 0.663 175.578 174.900 0.024 0.000 1.320 326 G CA -0.455 44.651 45.100 0.010 0.000 0.982 326 G HN 0.285 nan 8.290 nan 0.000 0.575 327 R N -0.568 119.944 120.500 0.019 0.000 2.310 327 R HA 0.139 4.484 4.340 0.009 0.000 0.202 327 R C 0.174 176.510 176.300 0.060 0.000 0.933 327 R CA 0.199 56.323 56.100 0.039 0.000 1.054 327 R CB 0.069 30.388 30.300 0.032 0.000 0.985 327 R HN 0.278 nan 8.270 nan 0.000 0.489 328 T N 1.799 116.382 114.554 0.048 0.000 2.832 328 T HA 0.105 4.461 4.350 0.009 0.000 0.296 328 T C 0.110 174.840 174.700 0.050 0.000 0.968 328 T CA -0.370 61.762 62.100 0.054 0.000 1.107 328 T CB 1.419 70.309 68.868 0.037 0.000 0.916 328 T HN 0.138 nan 8.240 nan 0.000 0.517 329 R N 2.690 123.212 120.500 0.036 0.000 2.316 329 R HA 0.292 4.637 4.340 0.009 0.000 0.314 329 R C 0.034 176.350 176.300 0.027 0.000 1.069 329 R CA -0.148 55.957 56.100 0.008 0.000 0.959 329 R CB 0.231 30.499 30.300 -0.053 0.000 0.987 329 R HN 0.749 nan 8.270 nan 0.000 0.446 330 T N 0.769 115.356 114.554 0.055 0.000 2.907 330 T HA 0.535 4.891 4.350 0.009 0.000 0.292 330 T C -0.838 173.929 174.700 0.110 0.000 1.043 330 T CA -0.631 61.527 62.100 0.098 0.000 1.003 330 T CB 1.836 70.816 68.868 0.187 0.000 1.084 330 T HN 0.465 nan 8.240 nan 0.000 0.483 331 S N 2.077 117.859 115.700 0.137 0.000 2.542 331 S HA 0.693 5.169 4.470 0.009 0.000 0.293 331 S C -0.713 174.027 174.600 0.234 0.000 1.089 331 S CA -0.803 57.482 58.200 0.142 0.000 0.961 331 S CB 1.008 64.265 63.200 0.095 0.000 1.062 331 S HN 0.758 nan 8.310 nan 0.000 0.483 332 I N 2.365 123.058 120.570 0.205 0.000 2.433 332 I HA 0.451 4.627 4.170 0.009 0.000 0.292 332 I C -0.923 175.293 176.117 0.165 0.000 1.001 332 I CA -0.611 60.826 61.300 0.229 0.000 1.119 332 I CB 1.391 39.479 38.000 0.147 0.000 1.289 332 I HN 0.467 nan 8.210 nan 0.000 0.438 333 I N 5.828 126.502 120.570 0.173 0.000 2.330 333 I HA 0.419 4.594 4.170 0.009 0.000 0.286 333 I C 0.368 176.556 176.117 0.118 0.000 1.025 333 I CA -0.390 60.982 61.300 0.120 0.000 1.197 333 I CB 1.356 39.415 38.000 0.099 0.000 1.358 333 I HN 0.596 nan 8.210 nan 0.000 0.467 334 A N 4.953 127.809 122.820 0.059 0.000 2.309 334 A HA 0.569 4.895 4.320 0.009 0.000 0.290 334 A C 0.419 178.007 177.584 0.007 0.000 1.206 334 A CA -0.393 51.684 52.037 0.068 0.000 0.850 334 A CB 0.138 19.136 19.000 -0.005 0.000 1.118 334 A HN 0.715 nan 8.150 nan 0.000 0.523 335 T N 0.739 115.307 114.554 0.023 0.000 2.875 335 T HA 0.689 5.045 4.350 0.009 0.000 0.284 335 T C -0.103 174.568 174.700 -0.047 0.000 0.995 335 T CA -0.380 61.709 62.100 -0.018 0.000 1.060 335 T CB 0.510 69.371 68.868 -0.011 0.000 0.967 335 T HN 1.061 nan 8.240 nan 0.000 0.476 336 I N -1.067 119.462 120.570 -0.068 0.000 2.994 336 I HA 0.795 4.970 4.170 0.009 0.000 0.306 336 I C -0.535 175.518 176.117 -0.106 0.000 1.195 336 I CA -1.175 60.077 61.300 -0.081 0.000 1.001 336 I CB 2.314 40.265 38.000 -0.083 0.000 1.244 336 I HN 0.714 nan 8.210 nan 0.000 0.437 337 S N 2.794 118.429 115.700 -0.109 0.000 2.593 337 S HA 0.676 5.152 4.470 0.009 0.000 0.297 337 S C -2.064 172.426 174.600 -0.182 0.000 1.112 337 S CA -1.462 56.647 58.200 -0.151 0.000 1.043 337 S CB 1.657 64.794 63.200 -0.105 0.000 1.054 337 S HN 0.684 nan 8.310 nan 0.000 0.516 338 P HA 0.233 nan 4.420 nan 0.000 0.251 338 P C 0.216 177.437 177.300 -0.131 0.000 1.223 338 P CA 0.095 62.971 63.100 -0.373 0.000 0.796 338 P CB -0.205 30.945 31.700 -0.916 0.000 1.068 339 A N 0.995 123.799 122.820 -0.028 0.000 2.440 339 A HA 0.279 4.604 4.320 0.009 0.000 0.251 339 A C 1.675 179.331 177.584 0.121 0.000 1.089 339 A CA 0.238 52.389 52.037 0.190 0.000 0.779 339 A CB 0.110 19.212 19.000 0.171 0.000 1.022 339 A HN 0.211 nan 8.150 nan 0.000 0.492 340 S N 2.233 118.021 115.700 0.147 0.000 2.419 340 S HA -0.157 4.319 4.470 0.009 0.000 0.233 340 S C 1.388 176.030 174.600 0.070 0.000 1.016 340 S CA 1.544 59.804 58.200 0.101 0.000 0.974 340 S CB -0.610 62.650 63.200 0.101 0.000 0.786 340 S HN 0.557 nan 8.310 nan 0.000 0.492 341 L N 1.966 123.231 121.223 0.070 0.000 2.191 341 L HA 0.068 4.414 4.340 0.009 0.000 0.212 341 L C 1.606 178.496 176.870 0.034 0.000 1.103 341 L CA 1.044 55.913 54.840 0.048 0.000 0.769 341 L CB -0.675 41.413 42.059 0.047 0.000 0.908 341 L HN 0.304 nan 8.230 nan 0.000 0.438 342 N N -0.402 118.317 118.700 0.032 0.000 2.279 342 N HA 0.063 4.808 4.740 0.009 0.000 0.226 342 N C 1.544 177.063 175.510 0.016 0.000 1.126 342 N CA -0.018 53.040 53.050 0.013 0.000 0.846 342 N CB 0.507 38.992 38.487 -0.003 0.000 1.050 342 N HN 0.174 nan 8.380 nan 0.000 0.502 343 L N 1.609 122.850 121.223 0.030 0.000 1.971 343 L HA -0.169 4.176 4.340 0.009 0.000 0.215 343 L C 2.223 179.114 176.870 0.035 0.000 1.072 343 L CA 2.007 56.870 54.840 0.038 0.000 0.758 343 L CB -0.571 41.515 42.059 0.046 0.000 0.889 343 L HN 0.187 nan 8.230 nan 0.000 0.433 344 E N -1.015 119.204 120.200 0.032 0.000 2.085 344 E HA -0.240 4.115 4.350 0.009 0.000 0.194 344 E C 1.951 178.568 176.600 0.028 0.000 0.994 344 E CA 1.393 57.813 56.400 0.033 0.000 0.801 344 E CB -0.091 29.627 29.700 0.029 0.000 0.743 344 E HN 0.565 nan 8.360 nan 0.000 0.453 345 E N -0.134 120.074 120.200 0.013 0.000 2.204 345 E HA -0.110 4.246 4.350 0.009 0.000 0.194 345 E C 2.111 178.712 176.600 0.002 0.000 0.989 345 E CA 1.189 57.590 56.400 0.001 0.000 0.824 345 E CB -0.192 29.495 29.700 -0.021 0.000 0.756 345 E HN 0.297 nan 8.360 nan 0.000 0.477 346 T N 1.767 116.321 114.554 0.001 0.000 2.812 346 T HA -0.021 4.334 4.350 0.009 0.000 0.264 346 T C 2.113 176.809 174.700 -0.007 0.000 1.042 346 T CA 0.533 62.627 62.100 -0.010 0.000 1.140 346 T CB -0.118 68.744 68.868 -0.009 0.000 0.870 346 T HN 0.085 nan 8.240 nan 0.000 0.445 347 L N 0.710 121.948 121.223 0.024 0.000 2.046 347 L HA -0.118 4.227 4.340 0.009 0.000 0.208 347 L C 2.890 179.781 176.870 0.036 0.000 1.077 347 L CA 1.006 55.872 54.840 0.042 0.000 0.747 347 L CB -0.690 41.427 42.059 0.096 0.000 0.896 347 L HN 0.244 nan 8.230 nan 0.000 0.432 348 S N -0.611 115.123 115.700 0.057 0.000 2.353 348 S HA -0.210 4.266 4.470 0.009 0.000 0.222 348 S C 1.996 176.675 174.600 0.130 0.000 1.035 348 S CA 2.033 60.288 58.200 0.091 0.000 1.025 348 S CB -0.315 62.931 63.200 0.076 0.000 0.902 348 S HN 0.453 nan 8.310 nan 0.000 0.440 349 T N 2.796 117.416 114.554 0.110 0.000 2.684 349 T HA -0.064 4.291 4.350 0.009 0.000 0.267 349 T C 1.772 176.534 174.700 0.104 0.000 1.036 349 T CA 1.271 63.478 62.100 0.178 0.000 1.148 349 T CB -0.497 68.437 68.868 0.110 0.000 0.863 349 T HN 0.240 nan 8.240 nan 0.000 0.436 350 L N 0.347 121.544 121.223 -0.043 0.000 2.027 350 L HA -0.079 4.266 4.340 0.009 0.000 0.206 350 L C 2.804 179.626 176.870 -0.080 0.000 1.074 350 L CA 1.286 56.022 54.840 -0.172 0.000 0.745 350 L CB -0.479 41.226 42.059 -0.591 0.000 0.898 350 L HN 0.180 nan 8.230 nan 0.000 0.433 351 E N -0.394 119.765 120.200 -0.070 0.000 2.058 351 E HA -0.284 4.072 4.350 0.009 0.000 0.194 351 E C 2.024 178.710 176.600 0.142 0.000 0.997 351 E CA 1.549 58.011 56.400 0.103 0.000 0.801 351 E CB -0.338 29.444 29.700 0.137 0.000 0.746 351 E HN 0.388 nan 8.360 nan 0.000 0.450 352 Y N 0.195 120.495 120.300 -0.001 0.000 2.097 352 Y HA -0.250 4.297 4.550 -0.004 0.000 0.282 352 Y C 2.123 177.951 175.900 -0.120 0.000 1.152 352 Y CA 2.176 60.220 58.100 -0.093 0.000 1.136 352 Y CB -0.734 37.616 38.460 -0.184 0.000 0.975 352 Y HN 0.117 nan 8.280 nan 0.000 0.498 353 A N -1.005 121.911 122.820 0.161 0.000 1.933 353 A HA -0.274 4.052 4.320 0.009 0.000 0.218 353 A C 2.031 179.779 177.584 0.273 0.000 1.175 353 A CA 2.041 54.175 52.037 0.162 0.000 0.628 353 A CB -1.292 17.807 19.000 0.165 0.000 0.814 353 A HN 0.761 nan 8.150 nan 0.000 0.444 354 H N -0.275 118.939 119.070 0.240 0.000 2.357 354 H HA -0.016 4.544 4.556 0.008 0.000 0.301 354 H C 2.252 177.552 175.328 -0.047 0.000 1.082 354 H CA 1.847 57.913 56.048 0.030 0.000 1.342 354 H CB -0.035 29.677 29.762 -0.083 0.000 1.389 354 H HN 0.414 nan 8.280 nan 0.000 0.511 355 R N 0.020 120.505 120.500 -0.026 0.000 2.096 355 R HA -0.075 4.271 4.340 0.009 0.000 0.235 355 R C 2.472 178.658 176.300 -0.189 0.000 1.127 355 R CA 0.923 56.946 56.100 -0.129 0.000 0.968 355 R CB -0.424 29.799 30.300 -0.129 0.000 0.861 355 R HN 0.391 nan 8.270 nan 0.000 0.440 356 A N 1.835 124.537 122.820 -0.197 0.000 2.076 356 A HA -0.196 4.130 4.320 0.009 0.000 0.220 356 A C 1.859 179.372 177.584 -0.118 0.000 1.160 356 A CA 1.341 53.272 52.037 -0.178 0.000 0.653 356 A CB -0.317 18.579 19.000 -0.175 0.000 0.801 356 A HN 0.257 nan 8.150 nan 0.000 0.455 357 K N 0.330 120.649 120.400 -0.135 0.000 2.160 357 K HA -0.132 4.194 4.320 0.009 0.000 0.206 357 K C 0.406 176.934 176.600 -0.121 0.000 1.047 357 K CA 1.313 57.521 56.287 -0.132 0.000 0.930 357 K CB -0.209 32.144 32.500 -0.245 0.000 0.720 357 K HN 0.504 nan 8.250 nan 0.000 0.450 358 N N 1.033 119.651 118.700 -0.138 0.000 2.362 358 N HA 0.056 4.802 4.740 0.009 0.000 0.211 358 N C -0.267 175.198 175.510 -0.076 0.000 1.170 358 N CA 0.521 53.508 53.050 -0.104 0.000 0.828 358 N CB 0.184 38.606 38.487 -0.108 0.000 1.034 358 N HN 0.194 nan 8.380 nan 0.000 0.475 359 I N 1.383 121.914 120.570 -0.065 0.000 2.321 359 I HA 0.183 4.358 4.170 0.009 0.000 0.291 359 I C -0.261 175.845 176.117 -0.019 0.000 0.998 359 I CA -0.933 60.342 61.300 -0.042 0.000 1.227 359 I CB 1.483 39.458 38.000 -0.042 0.000 1.368 359 I HN -0.137 nan 8.210 nan 0.000 0.466 360 L N 9.012 130.228 121.223 -0.010 0.000 2.289 360 L HA 0.460 4.806 4.340 0.009 0.000 0.285 360 L C -0.123 176.757 176.870 0.017 0.000 1.049 360 L CA 0.292 55.132 54.840 0.000 0.000 0.804 360 L CB 0.451 42.508 42.059 -0.003 0.000 1.195 360 L HN 0.779 nan 8.230 nan 0.000 0.428 361 N N 2.958 121.671 118.700 0.021 0.000 3.167 361 N HA 0.560 5.306 4.740 0.009 0.000 0.323 361 N C -1.432 174.094 175.510 0.027 0.000 1.478 361 N CA -0.968 52.100 53.050 0.031 0.000 0.753 361 N CB 1.272 39.785 38.487 0.044 0.000 1.721 361 N HN 0.415 nan 8.380 nan 0.000 0.618 362 K N -0.011 120.410 120.400 0.035 0.000 6.128 362 K HA -0.067 4.259 4.320 0.009 0.000 0.646 362 K C -2.595 174.028 176.600 0.038 0.000 2.516 362 K CA -0.287 56.026 56.287 0.043 0.000 1.948 362 K CB -0.716 31.810 32.500 0.043 0.000 2.706 362 K HN 0.730 nan 8.250 nan 0.000 0.158 363 P HA 0.000 nan 4.420 nan 0.000 0.216 363 P CA 0.000 63.119 63.100 0.031 0.000 0.800 363 P CB 0.000 31.718 31.700 0.030 0.000 0.726