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 2r8x_1_D DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.891 176.870 0.034 0.000 1.165 8 L CA 0.000 54.855 54.840 0.025 0.000 0.813 8 L CB 0.000 42.075 42.059 0.026 0.000 0.961 9 A N 1.506 124.345 122.820 0.030 0.000 2.366 9 A HA 0.711 5.030 4.320 -0.002 0.000 0.272 9 A C 0.575 178.183 177.584 0.039 0.000 1.135 9 A CA 0.525 52.584 52.037 0.036 0.000 0.804 9 A CB -0.033 18.981 19.000 0.025 0.000 1.064 9 A HN 1.995 nan 8.150 nan 0.000 0.499 10 T N -1.762 112.828 114.554 0.059 0.000 2.888 10 T HA 0.341 4.690 4.350 -0.002 0.000 0.288 10 T C 0.976 175.699 174.700 0.038 0.000 1.063 10 T CA -0.007 62.136 62.100 0.072 0.000 1.010 10 T CB 0.681 69.634 68.868 0.142 0.000 1.214 10 T HN 1.375 nan 8.240 nan 0.000 0.533 11 C N -0.365 118.915 119.300 -0.034 0.000 2.491 11 C HA 0.262 4.721 4.460 -0.002 0.000 0.277 11 C C 1.426 176.224 174.990 -0.319 0.000 1.455 11 C CA -0.261 58.636 59.018 -0.202 0.000 1.758 11 C CB -2.405 25.150 27.740 -0.309 0.000 1.745 11 C HN 0.794 nan 8.230 nan 0.000 0.558 12 Y N 1.764 122.097 120.300 0.053 0.000 2.467 12 Y HA 0.490 5.039 4.550 -0.002 0.000 0.250 12 Y C 1.511 177.453 175.900 0.070 0.000 1.155 12 Y CA 0.647 58.787 58.100 0.067 0.000 1.249 12 Y CB 0.028 38.550 38.460 0.103 0.000 1.146 12 Y HN 0.605 nan 8.280 nan 0.000 0.524 13 G N 0.050 108.954 108.800 0.174 0.000 2.392 13 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.677 13 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.677 13 G C -3.255 171.726 174.900 0.135 0.000 1.334 13 G CA -1.598 43.581 45.100 0.132 0.000 0.961 13 G HN -0.214 nan 8.290 nan 0.000 0.616 14 P HA 0.453 nan 4.420 nan 0.000 0.271 14 P C 0.298 177.672 177.300 0.123 0.000 1.218 14 P CA -0.188 62.966 63.100 0.091 0.000 0.780 14 P CB 1.278 33.018 31.700 0.066 0.000 0.901 15 V N -0.383 119.592 119.914 0.102 0.000 2.960 15 V HA 0.730 4.849 4.120 -0.002 0.000 0.315 15 V C 0.090 176.228 176.094 0.074 0.000 1.087 15 V CA -1.035 61.332 62.300 0.112 0.000 0.982 15 V CB 1.556 33.406 31.823 0.045 0.000 1.039 15 V HN 0.612 nan 8.190 nan 0.000 0.437 16 S N 2.295 118.044 115.700 0.081 0.000 2.584 16 S HA 0.514 4.984 4.470 -0.002 0.000 0.270 16 S C 1.379 176.001 174.600 0.037 0.000 1.346 16 S CA 0.102 58.336 58.200 0.057 0.000 1.018 16 S CB 1.149 64.388 63.200 0.065 0.000 0.899 16 S HN 1.958 nan 8.310 nan 0.000 0.542 17 A N 0.991 123.829 122.820 0.030 0.000 1.972 17 A HA -0.090 4.229 4.320 -0.002 0.000 0.219 17 A C 1.810 179.405 177.584 0.019 0.000 1.169 17 A CA 1.883 53.932 52.037 0.021 0.000 0.635 17 A CB -1.197 17.815 19.000 0.019 0.000 0.810 17 A HN 0.962 nan 8.150 nan 0.000 0.446 18 D N -0.587 119.829 120.400 0.027 0.000 2.097 18 D HA -0.104 4.535 4.640 -0.002 0.000 0.197 18 D C 1.867 178.183 176.300 0.026 0.000 0.984 18 D CA 1.447 55.464 54.000 0.028 0.000 0.826 18 D CB -0.090 40.732 40.800 0.037 0.000 0.973 18 D HN 0.130 nan 8.370 nan 0.000 0.460 19 V N 0.355 120.288 119.914 0.031 0.000 2.295 19 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 19 V C 2.476 178.553 176.094 -0.029 0.000 1.049 19 V CA 1.800 64.107 62.300 0.011 0.000 1.024 19 V CB -0.520 31.318 31.823 0.024 0.000 0.648 19 V HN 0.264 nan 8.190 nan 0.000 0.447 20 M N 0.567 120.150 119.600 -0.027 0.000 2.108 20 M HA -0.143 4.336 4.480 -0.002 0.000 0.261 20 M C 2.021 178.311 176.300 -0.017 0.000 1.066 20 M CA 2.238 57.519 55.300 -0.032 0.000 1.107 20 M CB -0.682 31.908 32.600 -0.016 0.000 1.356 20 M HN 0.292 nan 8.290 nan 0.000 0.406 21 A N -0.562 122.256 122.820 -0.003 0.000 1.898 21 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 21 A C 2.153 179.739 177.584 0.003 0.000 1.181 21 A CA 1.852 53.890 52.037 0.002 0.000 0.620 21 A CB -0.596 18.410 19.000 0.008 0.000 0.819 21 A HN 0.563 nan 8.150 nan 0.000 0.442 22 K N -0.232 120.171 120.400 0.005 0.000 2.057 22 K HA -0.080 4.239 4.320 -0.002 0.000 0.207 22 K C 2.198 178.799 176.600 0.002 0.000 1.049 22 K CA 1.210 57.503 56.287 0.010 0.000 0.931 22 K CB -0.320 32.192 32.500 0.020 0.000 0.714 22 K HN 0.434 nan 8.250 nan 0.000 0.440 23 A N 1.334 124.145 122.820 -0.015 0.000 2.067 23 A HA -0.172 4.148 4.320 -0.002 0.000 0.219 23 A C 2.008 179.585 177.584 -0.012 0.000 1.158 23 A CA 1.186 53.209 52.037 -0.024 0.000 0.661 23 A CB -0.258 18.707 19.000 -0.058 0.000 0.801 23 A HN 0.226 nan 8.150 nan 0.000 0.452 24 E N 0.417 120.612 120.200 -0.008 0.000 2.204 24 E HA -0.148 4.202 4.350 -0.002 0.000 0.194 24 E C 1.006 177.607 176.600 0.001 0.000 0.989 24 E CA 1.086 57.485 56.400 -0.003 0.000 0.824 24 E CB -0.193 29.506 29.700 -0.001 0.000 0.756 24 E HN 0.729 nan 8.360 nan 0.000 0.477 25 N N -0.358 118.345 118.700 0.004 0.000 2.336 25 N HA 0.039 4.778 4.740 -0.002 0.000 0.189 25 N C -0.212 175.303 175.510 0.010 0.000 1.113 25 N CA -0.204 52.851 53.050 0.007 0.000 0.858 25 N CB 0.456 38.949 38.487 0.010 0.000 0.970 25 N HN 0.022 nan 8.380 nan 0.000 0.471 26 I N 1.448 122.023 120.570 0.010 0.000 2.505 26 I HA 0.033 4.202 4.170 -0.002 0.000 0.287 26 I C 1.128 177.251 176.117 0.011 0.000 1.104 26 I CA 0.506 61.815 61.300 0.015 0.000 1.387 26 I CB 0.813 38.822 38.000 0.015 0.000 1.404 26 I HN 0.157 nan 8.210 nan 0.000 0.528 27 R N 4.368 124.875 120.500 0.011 0.000 2.307 27 R HA 0.267 4.606 4.340 -0.002 0.000 0.200 27 R C -0.258 176.044 176.300 0.004 0.000 0.893 27 R CA -0.065 56.038 56.100 0.005 0.000 1.042 27 R CB 0.557 30.856 30.300 -0.001 0.000 1.059 27 R HN 0.413 nan 8.270 nan 0.000 0.530 28 L N 1.076 122.307 121.223 0.013 0.000 2.409 28 L HA 0.454 4.793 4.340 -0.002 0.000 0.272 28 L C -1.596 175.294 176.870 0.033 0.000 0.980 28 L CA -0.974 53.874 54.840 0.015 0.000 0.826 28 L CB 1.900 43.963 42.059 0.006 0.000 1.268 28 L HN -0.148 nan 8.230 nan 0.000 0.407 29 L N 6.470 127.706 121.223 0.022 0.000 2.294 29 L HA 0.637 4.976 4.340 -0.002 0.000 0.283 29 L C -1.111 175.754 176.870 -0.008 0.000 1.015 29 L CA -0.005 54.843 54.840 0.013 0.000 0.831 29 L CB 0.897 42.959 42.059 0.004 0.000 1.217 29 L HN 0.563 nan 8.230 nan 0.000 0.420 30 I N 6.149 126.697 120.570 -0.037 0.000 2.359 30 I HA 0.374 4.543 4.170 -0.002 0.000 0.294 30 I C -0.644 175.240 176.117 -0.387 0.000 0.987 30 I CA -0.504 60.717 61.300 -0.133 0.000 1.225 30 I CB 1.240 39.219 38.000 -0.034 0.000 1.366 30 I HN 0.492 nan 8.210 nan 0.000 0.466 31 L N 4.906 125.953 121.223 -0.294 0.000 2.365 31 L HA 0.480 4.819 4.340 -0.002 0.000 0.273 31 L C -0.466 176.259 176.870 -0.241 0.000 1.000 31 L CA -0.798 53.873 54.840 -0.282 0.000 0.819 31 L CB 1.924 43.925 42.059 -0.096 0.000 1.284 31 L HN 0.477 nan 8.230 nan 0.000 0.418 32 D N 0.636 120.905 120.400 -0.219 0.000 2.344 32 D HA 0.279 4.918 4.640 -0.002 0.000 0.244 32 D C 0.476 176.796 176.300 0.033 0.000 1.134 32 D CA -0.302 53.683 54.000 -0.026 0.000 0.930 32 D CB 1.879 42.717 40.800 0.064 0.000 1.175 32 D HN 0.192 nan 8.370 nan 0.000 0.437 33 V N 1.006 120.967 119.914 0.079 0.000 2.339 33 V HA 0.000 4.120 4.120 -0.002 0.000 0.234 33 V C 0.346 176.486 176.094 0.076 0.000 1.053 33 V CA 0.746 63.116 62.300 0.115 0.000 1.042 33 V CB -0.384 31.534 31.823 0.158 0.000 0.678 33 V HN 0.582 nan 8.190 nan 0.000 0.475 34 D N 0.887 121.322 120.400 0.058 0.000 2.363 34 D HA 0.368 5.007 4.640 -0.002 0.000 0.263 34 D C 1.080 177.399 176.300 0.031 0.000 1.258 34 D CA 1.401 55.417 54.000 0.027 0.000 0.907 34 D CB 0.787 41.602 40.800 0.025 0.000 1.107 34 D HN 0.607 nan 8.370 nan 0.000 0.495 35 G N 1.228 110.039 108.800 0.018 0.000 2.213 35 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.236 35 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.236 35 G C 0.845 175.765 174.900 0.032 0.000 0.991 35 G CA 0.228 45.343 45.100 0.025 0.000 0.629 35 G HN 0.471 nan 8.290 nan 0.000 0.517 36 V N -0.012 119.925 119.914 0.039 0.000 3.001 36 V HA 0.365 4.485 4.120 -0.002 0.000 0.228 36 V C 2.361 178.487 176.094 0.054 0.000 1.204 36 V CA 1.267 63.592 62.300 0.041 0.000 1.247 36 V CB -0.109 31.734 31.823 0.035 0.000 1.093 36 V HN 0.196 nan 8.190 nan 0.000 0.504 37 L N 0.954 122.226 121.223 0.081 0.000 2.418 37 L HA 0.146 4.485 4.340 -0.002 0.000 0.218 37 L C 1.097 178.017 176.870 0.084 0.000 1.125 37 L CA 0.726 55.653 54.840 0.146 0.000 0.835 37 L CB 0.090 42.314 42.059 0.275 0.000 0.953 37 L HN 0.522 nan 8.230 nan 0.000 0.454 38 S N -2.482 113.214 115.700 -0.006 0.000 2.745 38 S HA 0.237 4.706 4.470 -0.002 0.000 0.306 38 S C 0.049 174.633 174.600 -0.026 0.000 1.137 38 S CA -0.500 57.651 58.200 -0.082 0.000 0.900 38 S CB 1.441 64.530 63.200 -0.186 0.000 1.176 38 S HN 0.168 nan 8.310 nan 0.000 0.520 39 D N -1.165 119.222 120.400 -0.023 0.000 2.336 39 D HA 0.256 4.895 4.640 -0.002 0.000 0.228 39 D C 1.298 177.591 176.300 -0.012 0.000 1.120 39 D CA 0.487 54.484 54.000 -0.005 0.000 0.839 39 D CB -0.527 40.276 40.800 0.006 0.000 0.932 39 D HN 1.310 nan 8.370 nan 0.000 0.509 40 G N 0.095 108.884 108.800 -0.019 0.000 2.175 40 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.244 40 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.244 40 G C 0.091 174.964 174.900 -0.044 0.000 0.982 40 G CA 0.173 45.260 45.100 -0.020 0.000 0.641 40 G HN 0.401 nan 8.290 nan 0.000 0.527 41 L N 1.484 122.670 121.223 -0.061 0.000 2.350 41 L HA 0.546 4.885 4.340 -0.002 0.000 0.275 41 L C 0.286 177.081 176.870 -0.126 0.000 1.099 41 L CA -0.848 53.909 54.840 -0.138 0.000 0.808 41 L CB 1.011 42.941 42.059 -0.214 0.000 1.149 41 L HN -0.034 nan 8.230 nan 0.000 0.442 42 I N 3.216 123.675 120.570 -0.185 0.000 2.382 42 I HA 0.235 4.404 4.170 -0.002 0.000 0.286 42 I C -0.537 175.475 176.117 -0.174 0.000 1.002 42 I CA -0.556 60.685 61.300 -0.097 0.000 1.135 42 I CB 1.020 38.989 38.000 -0.052 0.000 1.288 42 I HN 0.374 nan 8.210 nan 0.000 0.448 43 Y N 6.659 126.943 120.300 -0.026 0.000 2.383 43 Y HA 0.488 5.038 4.550 -0.001 0.000 0.344 43 Y C 0.419 176.314 175.900 -0.008 0.000 0.986 43 Y CA -0.139 57.951 58.100 -0.017 0.000 1.175 43 Y CB 1.098 39.546 38.460 -0.021 0.000 1.152 43 Y HN 0.422 nan 8.280 nan 0.000 0.511 44 M N 2.578 122.236 119.600 0.096 0.000 2.465 44 M HA 0.643 5.122 4.480 -0.002 0.000 0.316 44 M C 0.275 176.612 176.300 0.061 0.000 1.121 44 M CA -0.604 54.734 55.300 0.064 0.000 0.934 44 M CB 2.310 34.925 32.600 0.025 0.000 1.692 44 M HN 0.764 nan 8.290 nan 0.000 0.444 45 G N 0.305 109.136 108.800 0.051 0.000 2.568 45 G HA2 0.346 4.305 3.960 -0.002 0.000 0.313 45 G HA3 0.346 4.305 3.960 -0.002 0.000 0.313 45 G C 0.070 174.986 174.900 0.028 0.000 1.227 45 G CA -0.592 44.533 45.100 0.041 0.000 0.979 45 G HN 0.726 nan 8.290 nan 0.000 0.486 46 N N -0.395 118.319 118.700 0.024 0.000 2.396 46 N HA -0.074 4.665 4.740 -0.002 0.000 0.180 46 N C 1.115 176.635 175.510 0.016 0.000 1.028 46 N CA 0.657 53.718 53.050 0.018 0.000 0.893 46 N CB 0.108 38.604 38.487 0.015 0.000 0.967 46 N HN 0.540 nan 8.380 nan 0.000 0.440 47 N N -0.421 118.290 118.700 0.018 0.000 2.276 47 N HA 0.198 4.937 4.740 -0.002 0.000 0.212 47 N C 0.678 176.199 175.510 0.018 0.000 1.127 47 N CA 0.247 53.307 53.050 0.016 0.000 0.834 47 N CB 0.700 39.196 38.487 0.015 0.000 1.014 47 N HN 0.096 nan 8.380 nan 0.000 0.491 48 G N 0.784 109.596 108.800 0.021 0.000 2.148 48 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.254 48 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.254 48 G C -0.268 174.649 174.900 0.028 0.000 0.981 48 G CA -0.103 45.010 45.100 0.023 0.000 0.670 48 G HN 0.378 nan 8.290 nan 0.000 0.528 49 E N 0.416 120.634 120.200 0.030 0.000 2.415 49 E HA 0.503 4.852 4.350 -0.002 0.000 0.262 49 E C 0.407 177.035 176.600 0.047 0.000 1.038 49 E CA 0.354 56.775 56.400 0.035 0.000 0.921 49 E CB 0.826 30.546 29.700 0.033 0.000 0.950 49 E HN 0.487 nan 8.360 nan 0.000 0.438 50 E N 2.067 122.298 120.200 0.052 0.000 2.275 50 E HA 0.388 4.737 4.350 -0.002 0.000 0.270 50 E C -1.491 175.153 176.600 0.072 0.000 0.882 50 E CA -0.518 55.923 56.400 0.069 0.000 0.758 50 E CB 0.898 30.634 29.700 0.060 0.000 1.195 50 E HN 0.374 nan 8.360 nan 0.000 0.419 51 L N 3.002 124.285 121.223 0.100 0.000 2.323 51 L HA 0.655 4.994 4.340 -0.002 0.000 0.265 51 L C -0.353 176.571 176.870 0.091 0.000 1.012 51 L CA -0.802 54.073 54.840 0.059 0.000 0.820 51 L CB 2.117 44.149 42.059 -0.045 0.000 1.334 51 L HN 0.384 nan 8.230 nan 0.000 0.427 52 K N 0.714 121.114 120.400 -0.000 0.000 2.508 52 K HA 0.825 5.144 4.320 -0.002 0.000 0.260 52 K C -1.674 174.753 176.600 -0.288 0.000 0.949 52 K CA -0.689 55.528 56.287 -0.116 0.000 0.834 52 K CB 2.410 34.779 32.500 -0.217 0.000 1.365 52 K HN 0.662 nan 8.250 nan 0.000 0.437 53 A N 3.274 125.883 122.820 -0.351 0.000 2.288 53 A HA 0.695 5.014 4.320 -0.002 0.000 0.320 53 A C -1.287 176.016 177.584 -0.469 0.000 1.217 53 A CA -0.522 51.340 52.037 -0.291 0.000 0.840 53 A CB 0.051 18.980 19.000 -0.119 0.000 1.179 53 A HN 0.518 nan 8.150 nan 0.000 0.504 54 F N 0.682 120.646 119.950 0.024 0.000 2.523 54 F HA 0.449 4.975 4.527 -0.001 0.000 0.329 54 F C 0.568 176.384 175.800 0.027 0.000 1.061 54 F CA -0.608 57.409 58.000 0.028 0.000 0.967 54 F CB 2.038 41.053 39.000 0.024 0.000 1.218 54 F HN 0.650 nan 8.300 nan 0.000 0.480 55 N N -0.042 118.797 118.700 0.232 0.000 2.408 55 N HA 0.344 5.083 4.740 -0.002 0.000 0.280 55 N C 0.771 176.362 175.510 0.135 0.000 1.002 55 N CA -0.544 52.591 53.050 0.142 0.000 0.907 55 N CB 1.676 40.228 38.487 0.108 0.000 1.161 55 N HN 0.553 nan 8.380 nan 0.000 0.488 56 V N 1.959 121.937 119.914 0.107 0.000 2.490 56 V HA -0.152 3.967 4.120 -0.002 0.000 0.250 56 V C 2.272 178.436 176.094 0.116 0.000 1.061 56 V CA 1.319 63.679 62.300 0.099 0.000 1.064 56 V CB -0.594 31.276 31.823 0.078 0.000 0.670 56 V HN 0.639 nan 8.190 nan 0.000 0.461 57 R N 1.269 121.828 120.500 0.099 0.000 2.091 57 R HA -0.155 4.184 4.340 -0.002 0.000 0.238 57 R C 1.954 178.340 176.300 0.144 0.000 1.136 57 R CA 2.350 58.511 56.100 0.102 0.000 0.959 57 R CB -0.869 29.479 30.300 0.080 0.000 0.856 57 R HN 0.631 nan 8.270 nan 0.000 0.437 58 D N -1.111 119.365 120.400 0.126 0.000 2.144 58 D HA -0.064 4.575 4.640 -0.002 0.000 0.200 58 D C 1.732 178.098 176.300 0.110 0.000 0.978 58 D CA 1.532 55.603 54.000 0.117 0.000 0.833 58 D CB -0.578 40.290 40.800 0.114 0.000 0.961 58 D HN 0.491 nan 8.370 nan 0.000 0.470 59 G N -0.044 108.821 108.800 0.108 0.000 2.446 59 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.217 59 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.217 59 G C 1.616 176.572 174.900 0.094 0.000 1.168 59 G CA 0.710 45.855 45.100 0.075 0.000 0.771 59 G HN 0.296 nan 8.290 nan 0.000 0.551 60 Y N 1.841 122.155 120.300 0.024 0.000 2.145 60 Y HA -0.046 4.503 4.550 -0.002 0.000 0.286 60 Y C 2.810 178.725 175.900 0.026 0.000 1.145 60 Y CA 1.772 59.886 58.100 0.024 0.000 1.148 60 Y CB -0.463 38.016 38.460 0.031 0.000 0.981 60 Y HN 0.134 nan 8.280 nan 0.000 0.507 61 G N 0.107 109.037 108.800 0.217 0.000 2.422 61 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.218 61 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.218 61 G C 1.691 176.607 174.900 0.027 0.000 1.146 61 G CA 1.244 46.422 45.100 0.131 0.000 0.769 61 G HN 0.493 nan 8.290 nan 0.000 0.547 62 I N 0.073 120.655 120.570 0.019 0.000 2.252 62 I HA -0.107 4.062 4.170 -0.002 0.000 0.245 62 I C 2.889 178.979 176.117 -0.046 0.000 1.102 62 I CA 0.658 61.953 61.300 -0.009 0.000 1.385 62 I CB -0.070 37.927 38.000 -0.005 0.000 1.064 62 I HN -0.018 nan 8.210 nan 0.000 0.414 63 R N 0.062 120.511 120.500 -0.085 0.000 2.115 63 R HA -0.093 4.246 4.340 -0.002 0.000 0.230 63 R C 2.294 178.497 176.300 -0.162 0.000 1.111 63 R CA 1.115 57.138 56.100 -0.129 0.000 0.976 63 R CB -1.274 28.924 30.300 -0.171 0.000 0.870 63 R HN 0.414 nan 8.270 nan 0.000 0.445 64 C N 0.025 119.205 119.300 -0.200 0.000 2.466 64 C HA 0.049 4.508 4.460 -0.002 0.000 0.278 64 C C 2.863 177.809 174.990 -0.072 0.000 1.288 64 C CA 0.634 59.555 59.018 -0.161 0.000 1.722 64 C CB -0.964 26.690 27.740 -0.144 0.000 2.017 64 C HN 0.531 nan 8.230 nan 0.000 0.488 65 A N 0.414 123.208 122.820 -0.044 0.000 1.877 65 A HA -0.119 4.200 4.320 -0.002 0.000 0.216 65 A C 2.083 179.655 177.584 -0.020 0.000 1.186 65 A CA 1.508 53.533 52.037 -0.019 0.000 0.620 65 A CB -0.676 18.321 19.000 -0.006 0.000 0.822 65 A HN 0.603 nan 8.150 nan 0.000 0.443 66 L N -0.072 121.135 121.223 -0.027 0.000 2.141 66 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 66 L C 2.363 179.219 176.870 -0.024 0.000 1.094 66 L CA 1.610 56.439 54.840 -0.019 0.000 0.763 66 L CB -0.487 41.559 42.059 -0.023 0.000 0.908 66 L HN 0.629 nan 8.230 nan 0.000 0.437 67 T N -5.609 108.921 114.554 -0.040 0.000 3.188 67 T HA 0.133 4.482 4.350 -0.002 0.000 0.250 67 T C 0.807 175.490 174.700 -0.029 0.000 1.077 67 T CA -0.053 62.025 62.100 -0.038 0.000 0.967 67 T CB 0.186 69.021 68.868 -0.055 0.000 1.006 67 T HN 0.061 nan 8.240 nan 0.000 0.552 68 S N 1.733 117.419 115.700 -0.022 0.000 2.901 68 S HA 0.301 4.770 4.470 -0.002 0.000 0.248 68 S C -0.152 174.443 174.600 -0.007 0.000 1.021 68 S CA -0.496 57.696 58.200 -0.014 0.000 1.090 68 S CB 0.012 63.204 63.200 -0.014 0.000 1.039 68 S HN 0.503 nan 8.310 nan 0.000 0.514 69 D N 1.441 121.838 120.400 -0.006 0.000 2.870 69 D HA -0.182 4.457 4.640 -0.002 0.000 0.228 69 D C -0.663 175.637 176.300 0.001 0.000 1.147 69 D CA 0.771 54.770 54.000 -0.001 0.000 0.757 69 D CB -1.435 39.365 40.800 -0.001 0.000 1.091 69 D HN 0.578 nan 8.370 nan 0.000 0.429 70 I N 0.757 121.327 120.570 0.001 0.000 2.411 70 I HA 0.213 4.382 4.170 -0.002 0.000 0.284 70 I C 0.550 176.672 176.117 0.009 0.000 1.012 70 I CA -0.933 60.369 61.300 0.004 0.000 1.119 70 I CB 1.558 39.560 38.000 0.003 0.000 1.261 70 I HN -0.156 nan 8.210 nan 0.000 0.448 71 E N 4.962 125.169 120.200 0.011 0.000 2.354 71 E HA 0.332 4.681 4.350 -0.002 0.000 0.269 71 E C -0.816 175.799 176.600 0.026 0.000 1.036 71 E CA -0.173 56.242 56.400 0.024 0.000 0.876 71 E CB 2.105 31.808 29.700 0.004 0.000 1.009 71 E HN 0.223 nan 8.360 nan 0.000 0.416 72 V N 1.954 121.899 119.914 0.051 0.000 2.448 72 V HA 0.653 4.772 4.120 -0.002 0.000 0.295 72 V C -0.059 176.086 176.094 0.084 0.000 1.025 72 V CA -0.727 61.600 62.300 0.045 0.000 0.859 72 V CB 1.506 33.345 31.823 0.026 0.000 0.988 72 V HN 0.732 nan 8.190 nan 0.000 0.431 73 A N 5.479 128.341 122.820 0.071 0.000 2.413 73 A HA 0.971 5.290 4.320 -0.002 0.000 0.307 73 A C -1.085 176.555 177.584 0.094 0.000 1.087 73 A CA -0.637 51.476 52.037 0.127 0.000 0.750 73 A CB 1.479 20.570 19.000 0.152 0.000 1.296 73 A HN 0.741 nan 8.150 nan 0.000 0.423 74 I N 1.352 122.009 120.570 0.145 0.000 2.466 74 I HA 0.436 4.605 4.170 -0.002 0.000 0.289 74 I C -1.173 175.070 176.117 0.211 0.000 1.026 74 I CA -0.222 61.146 61.300 0.114 0.000 1.078 74 I CB 1.916 39.964 38.000 0.080 0.000 1.249 74 I HN 0.485 nan 8.210 nan 0.000 0.429 75 I N 4.966 125.634 120.570 0.163 0.000 2.439 75 I HA 0.402 4.571 4.170 -0.002 0.000 0.285 75 I C -0.314 175.898 176.117 0.159 0.000 1.021 75 I CA -0.305 61.119 61.300 0.207 0.000 1.091 75 I CB 2.124 40.241 38.000 0.195 0.000 1.242 75 I HN 0.451 nan 8.210 nan 0.000 0.439 76 T N 2.720 117.366 114.554 0.154 0.000 2.906 76 T HA 0.500 4.849 4.350 -0.002 0.000 0.295 76 T C 0.935 175.700 174.700 0.107 0.000 1.061 76 T CA -0.201 61.973 62.100 0.122 0.000 1.000 76 T CB 1.833 70.769 68.868 0.113 0.000 1.103 76 T HN 0.716 nan 8.240 nan 0.000 0.486 77 G N 2.237 111.089 108.800 0.087 0.000 2.511 77 G HA2 0.116 4.075 3.960 -0.002 0.000 0.217 77 G HA3 0.116 4.075 3.960 -0.002 0.000 0.217 77 G C 0.725 175.663 174.900 0.062 0.000 1.133 77 G CA 0.165 45.307 45.100 0.069 0.000 0.792 77 G HN 0.618 nan 8.290 nan 0.000 0.539 78 R N -0.388 120.151 120.500 0.064 0.000 2.553 78 R HA 0.582 4.921 4.340 -0.002 0.000 0.263 78 R C -0.547 175.793 176.300 0.066 0.000 1.066 78 R CA -0.511 55.624 56.100 0.058 0.000 1.135 78 R CB 0.959 31.291 30.300 0.053 0.000 1.148 78 R HN 0.003 nan 8.270 nan 0.000 0.558 79 K N 0.599 121.034 120.400 0.058 0.000 2.545 79 K HA 0.558 4.877 4.320 -0.002 0.000 0.252 79 K C -1.997 174.636 176.600 0.054 0.000 0.948 79 K CA -0.397 55.924 56.287 0.058 0.000 0.827 79 K CB 1.839 34.370 32.500 0.051 0.000 1.128 79 K HN 0.705 nan 8.250 nan 0.000 0.429 80 A N 3.488 126.344 122.820 0.061 0.000 2.488 80 A HA 0.284 4.603 4.320 -0.002 0.000 0.298 80 A C -0.040 177.580 177.584 0.059 0.000 1.044 80 A CA -0.717 51.357 52.037 0.062 0.000 0.693 80 A CB 1.725 20.771 19.000 0.077 0.000 1.272 80 A HN 0.790 nan 8.150 nan 0.000 0.402 81 K N 1.446 121.874 120.400 0.047 0.000 2.152 81 K HA -0.161 4.158 4.320 -0.002 0.000 0.206 81 K C 1.623 178.250 176.600 0.045 0.000 1.048 81 K CA 2.550 58.858 56.287 0.036 0.000 0.933 81 K CB -0.696 31.821 32.500 0.027 0.000 0.721 81 K HN 0.878 nan 8.250 nan 0.000 0.447 82 L N -1.923 119.344 121.223 0.073 0.000 2.131 82 L HA -0.056 4.283 4.340 -0.002 0.000 0.210 82 L C 1.823 178.765 176.870 0.121 0.000 1.092 82 L CA 1.323 56.225 54.840 0.105 0.000 0.759 82 L CB -1.031 41.115 42.059 0.146 0.000 0.903 82 L HN -0.117 nan 8.230 nan 0.000 0.435 83 V N 0.321 120.314 119.914 0.131 0.000 2.427 83 V HA -0.200 3.919 4.120 -0.002 0.000 0.248 83 V C 2.655 178.746 176.094 -0.004 0.000 1.051 83 V CA 1.961 64.328 62.300 0.111 0.000 1.048 83 V CB -0.758 31.149 31.823 0.140 0.000 0.666 83 V HN 0.530 nan 8.190 nan 0.000 0.456 84 E N 0.125 120.326 120.200 0.001 0.000 2.077 84 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 84 E C 1.967 178.535 176.600 -0.052 0.000 0.989 84 E CA 1.474 57.856 56.400 -0.031 0.000 0.800 84 E CB -0.216 29.472 29.700 -0.020 0.000 0.746 84 E HN 0.597 nan 8.360 nan 0.000 0.452 85 D N 0.360 120.737 120.400 -0.038 0.000 2.117 85 D HA -0.161 4.478 4.640 -0.002 0.000 0.197 85 D C 1.970 178.209 176.300 -0.101 0.000 0.987 85 D CA 0.924 54.895 54.000 -0.049 0.000 0.829 85 D CB -0.166 40.623 40.800 -0.018 0.000 0.961 85 D HN -0.047 nan 8.370 nan 0.000 0.460 86 R N 0.729 121.127 120.500 -0.170 0.000 2.081 86 R HA -0.047 4.292 4.340 -0.002 0.000 0.235 86 R C 2.161 178.301 176.300 -0.267 0.000 1.131 86 R CA 1.236 57.129 56.100 -0.346 0.000 0.960 86 R CB -1.025 28.779 30.300 -0.827 0.000 0.856 86 R HN 0.173 nan 8.270 nan 0.000 0.436 87 C N -0.139 119.045 119.300 -0.194 0.000 2.425 87 C HA 0.068 4.527 4.460 -0.002 0.000 0.277 87 C C 2.749 177.675 174.990 -0.107 0.000 1.280 87 C CA 0.719 59.656 59.018 -0.135 0.000 1.744 87 C CB -1.239 26.442 27.740 -0.098 0.000 1.989 87 C HN 0.660 nan 8.230 nan 0.000 0.491 88 A N 0.335 123.097 122.820 -0.096 0.000 1.933 88 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 88 A C 2.185 179.725 177.584 -0.073 0.000 1.175 88 A CA 2.415 54.406 52.037 -0.077 0.000 0.628 88 A CB -1.038 17.923 19.000 -0.064 0.000 0.814 88 A HN 0.561 nan 8.150 nan 0.000 0.444 89 T N 0.431 114.934 114.554 -0.085 0.000 2.746 89 T HA -0.069 4.280 4.350 -0.002 0.000 0.267 89 T C 1.612 176.270 174.700 -0.071 0.000 1.039 89 T CA 1.534 63.590 62.100 -0.074 0.000 1.142 89 T CB -0.297 68.521 68.868 -0.084 0.000 0.866 89 T HN 0.384 nan 8.240 nan 0.000 0.444 90 L N -0.020 121.150 121.223 -0.088 0.000 2.509 90 L HA 0.296 4.635 4.340 -0.002 0.000 0.222 90 L C 1.795 178.628 176.870 -0.062 0.000 1.123 90 L CA 0.324 55.120 54.840 -0.074 0.000 0.856 90 L CB -0.317 41.690 42.059 -0.087 0.000 0.985 90 L HN 0.477 nan 8.230 nan 0.000 0.456 91 G N 1.412 110.173 108.800 -0.064 0.000 2.171 91 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.238 91 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.238 91 G C 0.059 174.927 174.900 -0.053 0.000 1.039 91 G CA -0.282 44.784 45.100 -0.057 0.000 0.759 91 G HN 0.273 nan 8.290 nan 0.000 0.501 92 I N 1.360 121.895 120.570 -0.058 0.000 2.416 92 I HA 0.311 4.480 4.170 -0.002 0.000 0.288 92 I C 1.782 177.850 176.117 -0.081 0.000 1.051 92 I CA 0.378 61.652 61.300 -0.043 0.000 1.375 92 I CB 1.307 39.287 38.000 -0.034 0.000 1.407 92 I HN 0.277 nan 8.210 nan 0.000 0.516 93 T N 0.375 114.857 114.554 -0.120 0.000 3.023 93 T HA 0.102 4.451 4.350 -0.002 0.000 0.249 93 T C 0.517 174.985 174.700 -0.387 0.000 1.050 93 T CA 0.186 62.121 62.100 -0.274 0.000 1.088 93 T CB -0.186 68.459 68.868 -0.371 0.000 0.946 93 T HN 0.496 nan 8.240 nan 0.000 0.480 94 H N 1.274 120.302 119.070 -0.070 0.000 2.741 94 H HA 0.665 5.220 4.556 -0.002 0.000 0.282 94 H C -0.994 174.254 175.328 -0.133 0.000 1.122 94 H CA -0.781 55.205 56.048 -0.104 0.000 1.293 94 H CB 0.810 30.587 29.762 0.025 0.000 1.415 94 H HN 0.137 nan 8.280 nan 0.000 0.472 95 L N 4.028 125.108 121.223 -0.240 0.000 2.409 95 L HA 0.428 4.767 4.340 -0.002 0.000 0.272 95 L C -1.879 174.774 176.870 -0.361 0.000 0.980 95 L CA -0.787 53.951 54.840 -0.170 0.000 0.826 95 L CB 0.767 42.766 42.059 -0.100 0.000 1.268 95 L HN 0.443 nan 8.230 nan 0.000 0.407 96 Y N 3.619 123.959 120.300 0.067 0.000 2.326 96 Y HA 0.607 5.157 4.550 -0.002 0.000 0.331 96 Y C -0.100 175.837 175.900 0.062 0.000 0.962 96 Y CA -0.522 57.617 58.100 0.065 0.000 1.167 96 Y CB 1.698 40.206 38.460 0.080 0.000 1.148 96 Y HN 0.512 nan 8.280 nan 0.000 0.463 97 Q N 0.850 120.748 119.800 0.164 0.000 2.301 97 Q HA 0.526 4.865 4.340 -0.002 0.000 0.267 97 Q C 0.537 176.603 176.000 0.110 0.000 1.035 97 Q CA -0.477 55.398 55.803 0.120 0.000 0.856 97 Q CB 2.203 30.988 28.738 0.079 0.000 1.337 97 Q HN 1.004 nan 8.270 nan 0.000 0.450 98 G N 1.490 110.344 108.800 0.091 0.000 2.179 98 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.257 98 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.257 98 G C -0.066 174.879 174.900 0.075 0.000 1.010 98 G CA 0.387 45.531 45.100 0.073 0.000 0.736 98 G HN 0.444 nan 8.290 nan 0.000 0.513 99 Q N 0.556 120.409 119.800 0.089 0.000 2.349 99 Q HA 0.618 4.957 4.340 -0.002 0.000 0.254 99 Q C 1.516 177.549 176.000 0.056 0.000 0.980 99 Q CA 0.507 56.357 55.803 0.078 0.000 0.924 99 Q CB 0.914 29.708 28.738 0.094 0.000 1.209 99 Q HN 0.474 nan 8.270 nan 0.000 0.445 100 S N 2.423 118.147 115.700 0.041 0.000 2.439 100 S HA 0.054 4.523 4.470 -0.002 0.000 0.224 100 S C 0.667 175.278 174.600 0.017 0.000 1.029 100 S CA 0.111 58.328 58.200 0.028 0.000 0.946 100 S CB 0.083 63.297 63.200 0.023 0.000 0.797 100 S HN 0.526 nan 8.310 nan 0.000 0.504 101 N N 1.653 120.361 118.700 0.013 0.000 2.546 101 N HA 0.335 5.074 4.740 -0.002 0.000 0.238 101 N C 0.204 175.711 175.510 -0.005 0.000 0.984 101 N CA -0.322 52.728 53.050 -0.001 0.000 0.935 101 N CB 0.960 39.446 38.487 -0.002 0.000 1.122 101 N HN 0.223 nan 8.380 nan 0.000 0.510 102 K N 2.512 122.902 120.400 -0.016 0.000 2.366 102 K HA 0.084 4.403 4.320 -0.002 0.000 0.198 102 K C 1.259 177.848 176.600 -0.018 0.000 1.044 102 K CA 0.527 56.805 56.287 -0.015 0.000 0.973 102 K CB 0.268 32.758 32.500 -0.017 0.000 0.767 102 K HN 0.507 nan 8.250 nan 0.000 0.475 103 L N 0.779 121.989 121.223 -0.022 0.000 2.141 103 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 103 L C 2.128 179.032 176.870 0.056 0.000 1.094 103 L CA 0.975 55.839 54.840 0.039 0.000 0.763 103 L CB -0.321 41.740 42.059 0.003 0.000 0.908 103 L HN 0.152 nan 8.230 nan 0.000 0.437 104 I N -0.191 120.378 120.570 -0.003 0.000 2.142 104 I HA -0.279 3.890 4.170 -0.002 0.000 0.240 104 I C 2.773 178.832 176.117 -0.097 0.000 1.078 104 I CA 1.310 62.591 61.300 -0.031 0.000 1.343 104 I CB -0.500 37.487 38.000 -0.021 0.000 1.046 104 I HN 0.176 nan 8.210 nan 0.000 0.405 105 A N 0.300 123.010 122.820 -0.184 0.000 1.972 105 A HA -0.238 4.081 4.320 -0.002 0.000 0.219 105 A C 2.284 179.651 177.584 -0.361 0.000 1.169 105 A CA 1.311 53.028 52.037 -0.533 0.000 0.635 105 A CB -0.984 17.558 19.000 -0.763 0.000 0.810 105 A HN 0.504 nan 8.150 nan 0.000 0.446 106 F N 0.963 120.762 119.950 -0.253 0.000 2.113 106 F HA -0.161 4.366 4.527 -0.001 0.000 0.297 106 F C 2.504 178.233 175.800 -0.118 0.000 1.103 106 F CA 1.791 59.702 58.000 -0.148 0.000 1.248 106 F CB -0.018 38.918 39.000 -0.107 0.000 0.999 106 F HN 0.212 nan 8.300 nan 0.000 0.475 107 S N -0.285 115.285 115.700 -0.217 0.000 2.402 107 S HA -0.223 4.246 4.470 -0.002 0.000 0.229 107 S C 1.444 175.921 174.600 -0.205 0.000 1.021 107 S CA 1.459 59.498 58.200 -0.269 0.000 0.974 107 S CB -0.472 62.654 63.200 -0.123 0.000 0.800 107 S HN 0.494 nan 8.310 nan 0.000 0.484 108 D N 1.203 121.512 120.400 -0.152 0.000 2.178 108 D HA 0.003 4.642 4.640 -0.002 0.000 0.202 108 D C 1.730 178.001 176.300 -0.048 0.000 0.974 108 D CA 0.736 54.694 54.000 -0.070 0.000 0.841 108 D CB -0.113 40.671 40.800 -0.027 0.000 0.953 108 D HN 0.277 nan 8.370 nan 0.000 0.478 109 L N -0.293 120.862 121.223 -0.114 0.000 2.109 109 L HA -0.043 4.296 4.340 -0.002 0.000 0.207 109 L C 2.347 179.119 176.870 -0.163 0.000 1.086 109 L CA 0.425 55.212 54.840 -0.089 0.000 0.760 109 L CB -0.179 41.843 42.059 -0.061 0.000 0.910 109 L HN 0.135 nan 8.230 nan 0.000 0.437 110 L N -0.583 120.474 121.223 -0.276 0.000 2.046 110 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 110 L C 2.530 179.309 176.870 -0.153 0.000 1.077 110 L CA 1.166 55.851 54.840 -0.259 0.000 0.747 110 L CB -0.498 41.336 42.059 -0.376 0.000 0.896 110 L HN 0.245 nan 8.230 nan 0.000 0.432 111 E N 0.807 120.931 120.200 -0.128 0.000 2.031 111 E HA -0.240 4.109 4.350 -0.002 0.000 0.193 111 E C 2.135 178.710 176.600 -0.041 0.000 0.994 111 E CA 1.523 57.880 56.400 -0.072 0.000 0.800 111 E CB 0.081 29.749 29.700 -0.053 0.000 0.752 111 E HN 0.122 nan 8.360 nan 0.000 0.447 112 K N -0.305 120.082 120.400 -0.021 0.000 2.032 112 K HA -0.035 4.284 4.320 -0.002 0.000 0.209 112 K C 1.792 178.389 176.600 -0.005 0.000 1.048 112 K CA 1.395 57.691 56.287 0.014 0.000 0.927 112 K CB -0.111 32.430 32.500 0.068 0.000 0.712 112 K HN 0.175 nan 8.250 nan 0.000 0.441 113 L N -0.395 120.799 121.223 -0.048 0.000 2.592 113 L HA 0.271 4.610 4.340 -0.002 0.000 0.227 113 L C 0.146 176.989 176.870 -0.045 0.000 1.127 113 L CA 0.007 54.815 54.840 -0.054 0.000 0.884 113 L CB -0.040 41.955 42.059 -0.106 0.000 1.065 113 L HN 0.171 nan 8.230 nan 0.000 0.457 114 A N 1.389 124.180 122.820 -0.048 0.000 2.466 114 A HA -0.240 4.079 4.320 -0.002 0.000 0.295 114 A C -0.121 177.434 177.584 -0.048 0.000 1.465 114 A CA 0.781 52.791 52.037 -0.045 0.000 0.744 114 A CB -1.964 17.019 19.000 -0.028 0.000 1.098 114 A HN 0.448 nan 8.150 nan 0.000 0.402 115 I N -0.353 120.177 120.570 -0.067 0.000 2.545 115 I HA 0.697 4.866 4.170 -0.002 0.000 0.292 115 I C 0.455 176.531 176.117 -0.070 0.000 1.040 115 I CA -0.387 60.878 61.300 -0.059 0.000 1.068 115 I CB 1.828 39.793 38.000 -0.058 0.000 1.251 115 I HN 0.799 nan 8.210 nan 0.000 0.424 116 A N 7.715 130.509 122.820 -0.043 0.000 2.371 116 A HA 0.474 4.793 4.320 -0.002 0.000 0.257 116 A C -2.040 175.535 177.584 -0.014 0.000 1.089 116 A CA -1.152 50.864 52.037 -0.035 0.000 0.794 116 A CB -0.069 18.921 19.000 -0.016 0.000 1.029 116 A HN 0.650 nan 8.150 nan 0.000 0.488 117 P HA -0.206 nan 4.420 nan 0.000 0.216 117 P C 1.189 178.548 177.300 0.098 0.000 1.150 117 P CA 1.648 64.806 63.100 0.095 0.000 0.843 117 P CB 0.130 31.897 31.700 0.112 0.000 0.787 118 E N -1.041 119.189 120.200 0.050 0.000 2.418 118 E HA -0.114 4.235 4.350 -0.002 0.000 0.197 118 E C 0.796 177.419 176.600 0.039 0.000 1.026 118 E CA 0.860 57.285 56.400 0.041 0.000 0.862 118 E CB -0.952 28.763 29.700 0.024 0.000 0.799 118 E HN 0.292 nan 8.360 nan 0.000 0.518 119 N N 1.028 119.749 118.700 0.036 0.000 2.322 119 N HA 0.075 4.815 4.740 -0.002 0.000 0.194 119 N C -0.293 175.244 175.510 0.045 0.000 1.126 119 N CA 0.136 53.203 53.050 0.029 0.000 0.845 119 N CB 1.033 39.527 38.487 0.012 0.000 0.976 119 N HN 0.009 nan 8.380 nan 0.000 0.475 120 V N 0.649 120.610 119.914 0.079 0.000 2.581 120 V HA 0.712 4.831 4.120 -0.002 0.000 0.303 120 V C 0.029 176.189 176.094 0.110 0.000 1.041 120 V CA -1.161 61.209 62.300 0.118 0.000 0.907 120 V CB 1.675 33.636 31.823 0.230 0.000 0.994 120 V HN 0.074 nan 8.190 nan 0.000 0.442 121 A N 3.737 126.617 122.820 0.100 0.000 2.350 121 A HA 0.825 5.144 4.320 -0.002 0.000 0.324 121 A C -1.544 176.118 177.584 0.130 0.000 1.118 121 A CA -0.546 51.550 52.037 0.098 0.000 0.783 121 A CB 1.120 20.155 19.000 0.059 0.000 1.236 121 A HN 0.868 nan 8.150 nan 0.000 0.457 122 Y N 1.713 122.018 120.300 0.009 0.000 2.373 122 Y HA 0.526 5.075 4.550 -0.002 0.000 0.336 122 Y C -0.982 174.935 175.900 0.028 0.000 0.979 122 Y CA -0.636 57.462 58.100 -0.003 0.000 1.080 122 Y CB 2.055 40.466 38.460 -0.081 0.000 1.190 122 Y HN 0.481 nan 8.280 nan 0.000 0.446 123 V N 6.100 125.958 119.914 -0.094 0.000 2.328 123 V HA 0.736 4.855 4.120 -0.002 0.000 0.278 123 V C 0.284 176.423 176.094 0.075 0.000 1.021 123 V CA -0.205 62.117 62.300 0.037 0.000 0.838 123 V CB 0.766 32.580 31.823 -0.014 0.000 0.999 123 V HN 0.929 nan 8.190 nan 0.000 0.447 124 G N 2.524 111.488 108.800 0.273 0.000 2.685 124 G HA2 0.656 4.615 3.960 -0.002 0.000 0.298 124 G HA3 0.656 4.615 3.960 -0.002 0.000 0.298 124 G C -0.117 174.883 174.900 0.167 0.000 1.277 124 G CA 0.028 45.306 45.100 0.297 0.000 0.986 124 G HN 0.635 nan 8.290 nan 0.000 0.487 125 D N -1.810 118.676 120.400 0.143 0.000 2.449 125 D HA 0.107 4.746 4.640 -0.002 0.000 0.255 125 D C -0.627 175.736 176.300 0.104 0.000 1.121 125 D CA 0.103 54.164 54.000 0.101 0.000 0.830 125 D CB 1.099 41.945 40.800 0.077 0.000 1.280 125 D HN 0.246 nan 8.370 nan 0.000 0.522 126 D N -0.080 120.378 120.400 0.096 0.000 2.592 126 D HA 0.341 4.980 4.640 -0.002 0.000 0.263 126 D C 1.489 177.805 176.300 0.025 0.000 1.132 126 D CA -0.668 53.362 54.000 0.051 0.000 0.996 126 D CB 2.284 43.099 40.800 0.025 0.000 1.442 126 D HN -0.167 nan 8.370 nan 0.000 0.486 127 L N 0.931 122.117 121.223 -0.062 0.000 2.191 127 L HA -0.093 4.246 4.340 -0.002 0.000 0.212 127 L C 2.339 179.228 176.870 0.033 0.000 1.103 127 L CA 0.601 55.419 54.840 -0.037 0.000 0.769 127 L CB -0.306 41.676 42.059 -0.128 0.000 0.908 127 L HN 0.435 nan 8.230 nan 0.000 0.438 128 I N 0.200 120.777 120.570 0.011 0.000 2.530 128 I HA -0.289 3.880 4.170 -0.002 0.000 0.257 128 I C 1.856 177.978 176.117 0.009 0.000 1.179 128 I CA 1.607 62.916 61.300 0.015 0.000 1.440 128 I CB -0.314 37.696 38.000 0.017 0.000 1.087 128 I HN 0.223 nan 8.210 nan 0.000 0.440 129 D N -0.687 119.735 120.400 0.037 0.000 2.289 129 D HA -0.186 4.454 4.640 -0.002 0.000 0.207 129 D C 1.753 177.953 176.300 -0.166 0.000 0.966 129 D CA 0.536 54.512 54.000 -0.040 0.000 0.868 129 D CB -0.336 40.552 40.800 0.146 0.000 0.943 129 D HN 0.602 nan 8.370 nan 0.000 0.514 130 W N 2.163 123.344 121.300 -0.200 0.000 2.358 130 W HA -0.108 4.552 4.660 -0.001 0.000 0.303 130 W C -1.240 175.136 176.519 -0.239 0.000 1.208 130 W CA 0.806 58.033 57.345 -0.196 0.000 1.274 130 W CB -0.934 28.455 29.460 -0.119 0.000 1.138 130 W HN 0.002 nan 8.180 nan 0.000 0.515 131 P HA -0.216 nan 4.420 nan 0.000 0.217 131 P C 1.661 178.589 177.300 -0.620 0.000 1.148 131 P CA 2.147 64.961 63.100 -0.477 0.000 0.828 131 P CB -0.233 31.321 31.700 -0.244 0.000 0.783 132 V N -1.754 117.737 119.914 -0.706 0.000 2.446 132 V HA -0.138 3.981 4.120 -0.002 0.000 0.244 132 V C 2.364 177.879 176.094 -0.965 0.000 1.039 132 V CA 1.532 63.254 62.300 -0.963 0.000 1.045 132 V CB -1.158 29.993 31.823 -1.119 0.000 0.681 132 V HN 0.053 nan 8.190 nan 0.000 0.459 133 M N -0.025 119.041 119.600 -0.890 0.000 2.202 133 M HA -0.215 4.264 4.480 -0.002 0.000 0.262 133 M C 2.207 178.057 176.300 -0.751 0.000 1.063 133 M CA 1.773 56.708 55.300 -0.610 0.000 1.097 133 M CB -0.410 32.051 32.600 -0.231 0.000 1.382 133 M HN 0.375 nan 8.290 nan 0.000 0.413 134 E N 0.553 120.006 120.200 -1.246 0.000 2.204 134 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 134 E C 1.263 177.554 176.600 -0.516 0.000 0.990 134 E CA 0.975 56.696 56.400 -1.132 0.000 0.821 134 E CB 0.230 29.180 29.700 -1.250 0.000 0.750 134 E HN 0.453 nan 8.360 nan 0.000 0.477 135 K N 0.172 120.298 120.400 -0.456 0.000 2.358 135 K HA 0.095 4.414 4.320 -0.002 0.000 0.197 135 K C 0.347 176.891 176.600 -0.093 0.000 1.025 135 K CA 0.020 56.176 56.287 -0.219 0.000 1.104 135 K CB 1.384 33.801 32.500 -0.139 0.000 0.855 135 K HN 0.011 nan 8.250 nan 0.000 0.531 136 V N -2.995 116.827 119.914 -0.153 0.000 3.109 136 V HA 0.484 4.603 4.120 -0.002 0.000 0.317 136 V C 1.329 177.428 176.094 0.008 0.000 1.074 136 V CA -0.527 61.764 62.300 -0.015 0.000 1.033 136 V CB 1.246 33.059 31.823 -0.017 0.000 1.111 136 V HN 0.103 nan 8.190 nan 0.000 0.458 137 G N 0.624 109.451 108.800 0.045 0.000 2.402 137 G HA2 0.010 3.969 3.960 -0.002 0.000 0.216 137 G HA3 0.010 3.969 3.960 -0.002 0.000 0.216 137 G C 0.338 175.264 174.900 0.044 0.000 1.162 137 G CA 0.978 46.102 45.100 0.039 0.000 0.777 137 G HN 0.705 nan 8.290 nan 0.000 0.539 138 L N 1.955 123.212 121.223 0.055 0.000 2.345 138 L HA 0.536 4.875 4.340 -0.002 0.000 0.274 138 L C -0.004 176.926 176.870 0.100 0.000 0.999 138 L CA -0.882 54.001 54.840 0.071 0.000 0.849 138 L CB 1.760 43.852 42.059 0.055 0.000 1.220 138 L HN 0.078 nan 8.230 nan 0.000 0.422 139 S N 3.998 119.768 115.700 0.117 0.000 2.499 139 S HA 0.823 5.292 4.470 -0.002 0.000 0.279 139 S C -0.409 174.310 174.600 0.198 0.000 1.219 139 S CA -0.662 57.632 58.200 0.156 0.000 1.062 139 S CB 1.456 64.757 63.200 0.169 0.000 0.978 139 S HN 0.370 nan 8.310 nan 0.000 0.489 140 V N 1.991 122.033 119.914 0.213 0.000 2.588 140 V HA 0.809 4.928 4.120 -0.002 0.000 0.304 140 V C 0.072 176.266 176.094 0.167 0.000 1.042 140 V CA -0.800 61.620 62.300 0.201 0.000 0.877 140 V CB 1.390 33.335 31.823 0.202 0.000 0.996 140 V HN 1.185 nan 8.190 nan 0.000 0.425 141 A N 4.042 126.923 122.820 0.101 0.000 2.318 141 A HA 0.836 5.155 4.320 -0.002 0.000 0.324 141 A C -0.117 177.470 177.584 0.005 0.000 1.170 141 A CA -0.607 51.469 52.037 0.064 0.000 0.810 141 A CB 1.460 20.483 19.000 0.039 0.000 1.198 141 A HN 1.442 nan 8.150 nan 0.000 0.484 142 V N 0.740 120.665 119.914 0.018 0.000 3.139 142 V HA 0.422 4.541 4.120 -0.002 0.000 0.307 142 V C 1.504 177.575 176.094 -0.039 0.000 1.095 142 V CA 0.409 62.703 62.300 -0.011 0.000 1.160 142 V CB -0.001 31.828 31.823 0.009 0.000 1.003 142 V HN 1.516 nan 8.190 nan 0.000 0.489 143 A N 2.404 125.190 122.820 -0.056 0.000 1.927 143 A HA -0.189 4.130 4.320 -0.002 0.000 0.220 143 A C 1.470 179.028 177.584 -0.044 0.000 1.185 143 A CA 2.081 54.081 52.037 -0.062 0.000 0.639 143 A CB -0.861 18.109 19.000 -0.050 0.000 0.820 143 A HN 1.238 nan 8.150 nan 0.000 0.451 144 D N -0.958 119.425 120.400 -0.027 0.000 2.615 144 D HA 0.517 5.156 4.640 -0.002 0.000 0.236 144 D C 0.360 176.653 176.300 -0.011 0.000 1.233 144 D CA 0.253 54.238 54.000 -0.024 0.000 0.829 144 D CB -0.691 40.097 40.800 -0.019 0.000 1.024 144 D HN 0.411 nan 8.370 nan 0.000 0.490 145 A N 0.424 123.242 122.820 -0.002 0.000 2.366 145 A HA 0.098 4.417 4.320 -0.002 0.000 0.250 145 A C 0.460 178.063 177.584 0.032 0.000 1.099 145 A CA -0.333 51.723 52.037 0.032 0.000 0.794 145 A CB -0.049 18.975 19.000 0.041 0.000 1.056 145 A HN 0.515 nan 8.150 nan 0.000 0.499 146 H N 0.711 119.771 119.070 -0.018 0.000 3.001 146 H HA 0.021 4.576 4.556 -0.002 0.000 0.334 146 H C -1.612 173.689 175.328 -0.045 0.000 1.034 146 H CA -0.716 55.315 56.048 -0.028 0.000 1.420 146 H CB 0.777 30.524 29.762 -0.025 0.000 1.405 146 H HN 0.226 nan 8.280 nan 0.000 0.593 147 P HA -0.151 nan 4.420 nan 0.000 0.217 147 P C 1.580 178.860 177.300 -0.034 0.000 1.148 147 P CA 1.161 64.158 63.100 -0.171 0.000 0.828 147 P CB 0.188 31.735 31.700 -0.254 0.000 0.783 148 L N -2.279 119.036 121.223 0.153 0.000 2.341 148 L HA -0.032 4.307 4.340 -0.002 0.000 0.214 148 L C 2.175 179.013 176.870 -0.053 0.000 1.115 148 L CA 0.410 55.291 54.840 0.069 0.000 0.820 148 L CB -0.502 41.623 42.059 0.109 0.000 0.944 148 L HN -0.008 nan 8.230 nan 0.000 0.452 149 L N -0.140 121.083 121.223 -0.000 0.000 2.131 149 L HA -0.064 4.275 4.340 -0.002 0.000 0.206 149 L C 2.265 179.071 176.870 -0.107 0.000 1.087 149 L CA 1.367 56.152 54.840 -0.092 0.000 0.767 149 L CB -0.116 41.949 42.059 0.010 0.000 0.917 149 L HN 0.054 nan 8.230 nan 0.000 0.441 150 I N 0.535 121.069 120.570 -0.061 0.000 2.113 150 I HA -0.272 3.897 4.170 -0.002 0.000 0.242 150 I C -0.444 175.622 176.117 -0.085 0.000 1.064 150 I CA 1.582 62.844 61.300 -0.064 0.000 1.320 150 I CB -1.610 36.353 38.000 -0.062 0.000 1.028 150 I HN 0.295 nan 8.210 nan 0.000 0.406 151 P HA -0.039 nan 4.420 nan 0.000 0.242 151 P C 1.117 178.339 177.300 -0.131 0.000 1.197 151 P CA 1.009 64.048 63.100 -0.101 0.000 0.765 151 P CB -0.030 31.610 31.700 -0.099 0.000 0.936 152 R N -0.582 119.786 120.500 -0.219 0.000 2.189 152 R HA 0.281 4.620 4.340 -0.002 0.000 0.203 152 R C 1.012 177.289 176.300 -0.038 0.000 1.012 152 R CA 0.085 55.981 56.100 -0.340 0.000 1.015 152 R CB -0.128 29.551 30.300 -1.035 0.000 0.938 152 R HN 0.100 nan 8.270 nan 0.000 0.472 153 A N 1.308 124.149 122.820 0.036 0.000 2.351 153 A HA 0.073 4.392 4.320 -0.002 0.000 0.257 153 A C 0.232 177.895 177.584 0.132 0.000 1.087 153 A CA -0.485 51.648 52.037 0.160 0.000 0.798 153 A CB 0.429 19.508 19.000 0.131 0.000 1.033 153 A HN 0.065 nan 8.150 nan 0.000 0.488 154 D N -0.715 119.786 120.400 0.168 0.000 2.117 154 D HA -0.091 4.548 4.640 -0.002 0.000 0.197 154 D C -0.229 176.193 176.300 0.202 0.000 0.987 154 D CA 2.101 56.196 54.000 0.157 0.000 0.829 154 D CB -0.006 40.883 40.800 0.149 0.000 0.961 154 D HN 0.549 nan 8.370 nan 0.000 0.460 155 Y N 0.277 120.608 120.300 0.053 0.000 2.406 155 Y HA 0.369 4.918 4.550 -0.001 0.000 0.340 155 Y C -1.250 174.667 175.900 0.029 0.000 0.975 155 Y CA -0.946 57.174 58.100 0.035 0.000 1.056 155 Y CB 1.628 40.105 38.460 0.029 0.000 1.210 155 Y HN -0.396 nan 8.280 nan 0.000 0.448 156 V N 5.783 125.335 119.914 -0.603 0.000 2.347 156 V HA 0.298 4.418 4.120 -0.002 0.000 0.280 156 V C 0.160 175.746 176.094 -0.845 0.000 1.021 156 V CA -0.616 61.382 62.300 -0.503 0.000 0.847 156 V CB 1.266 32.925 31.823 -0.272 0.000 0.990 156 V HN 0.899 nan 8.190 nan 0.000 0.444 157 T N 2.667 116.906 114.554 -0.525 0.000 2.903 157 T HA 0.175 4.524 4.350 -0.002 0.000 0.314 157 T C 1.023 175.587 174.700 -0.227 0.000 1.078 157 T CA -0.159 61.736 62.100 -0.342 0.000 1.114 157 T CB 0.931 69.735 68.868 -0.107 0.000 0.987 157 T HN 0.517 nan 8.240 nan 0.000 0.548 158 R N 0.643 121.064 120.500 -0.132 0.000 2.161 158 R HA 0.283 4.622 4.340 -0.002 0.000 0.213 158 R C 0.525 176.815 176.300 -0.017 0.000 1.055 158 R CA 0.551 56.628 56.100 -0.039 0.000 0.996 158 R CB -0.125 30.217 30.300 0.069 0.000 0.901 158 R HN 0.612 nan 8.270 nan 0.000 0.456 159 I N 0.708 121.255 120.570 -0.038 0.000 2.428 159 I HA 0.316 4.485 4.170 -0.002 0.000 0.296 159 I C 0.522 176.629 176.117 -0.016 0.000 0.985 159 I CA -1.470 59.827 61.300 -0.006 0.000 1.260 159 I CB 0.936 38.939 38.000 0.004 0.000 1.389 159 I HN 0.033 nan 8.210 nan 0.000 0.484 160 A N 4.218 127.038 122.820 0.001 0.000 2.366 160 A HA 0.557 4.876 4.320 -0.002 0.000 0.249 160 A C 0.793 178.382 177.584 0.008 0.000 1.084 160 A CA -0.094 51.943 52.037 -0.001 0.000 0.794 160 A CB -0.052 18.950 19.000 0.003 0.000 1.034 160 A HN 0.913 nan 8.150 nan 0.000 0.491 161 G N -0.765 108.040 108.800 0.009 0.000 2.353 161 G HA2 0.485 4.444 3.960 -0.002 0.000 0.239 161 G HA3 0.485 4.444 3.960 -0.002 0.000 0.239 161 G C 1.252 176.164 174.900 0.020 0.000 1.295 161 G CA 0.506 45.617 45.100 0.018 0.000 0.884 161 G HN 2.328 nan 8.290 nan 0.000 0.537 162 G N 1.964 110.782 108.800 0.030 0.000 2.184 162 G HA2 -0.280 3.680 3.960 -0.002 0.000 0.264 162 G HA3 -0.280 3.680 3.960 -0.002 0.000 0.264 162 G C 1.291 176.214 174.900 0.040 0.000 0.975 162 G CA 0.645 45.763 45.100 0.031 0.000 0.642 162 G HN 0.717 nan 8.290 nan 0.000 0.536 163 R N -0.204 120.319 120.500 0.039 0.000 2.437 163 R HA 0.430 4.769 4.340 -0.002 0.000 0.257 163 R C 1.605 177.939 176.300 0.056 0.000 0.927 163 R CA 0.925 57.051 56.100 0.043 0.000 1.078 163 R CB 0.520 30.841 30.300 0.035 0.000 1.161 163 R HN 1.370 nan 8.270 nan 0.000 0.529 164 G N -0.069 108.765 108.800 0.057 0.000 2.155 164 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.130 164 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.130 164 G C 0.823 175.740 174.900 0.028 0.000 1.027 164 G CA 0.097 45.237 45.100 0.067 0.000 0.705 164 G HN 0.281 nan 8.290 nan 0.000 0.496 165 A N -0.198 122.628 122.820 0.011 0.000 1.930 165 A HA 0.303 4.622 4.320 -0.002 0.000 0.217 165 A C 2.504 180.081 177.584 -0.012 0.000 1.175 165 A CA 2.468 54.492 52.037 -0.022 0.000 0.627 165 A CB -0.304 18.693 19.000 -0.004 0.000 0.815 165 A HN 1.024 nan 8.150 nan 0.000 0.443 166 V N 0.053 119.980 119.914 0.022 0.000 2.358 166 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 166 V C 2.649 178.764 176.094 0.035 0.000 1.047 166 V CA 2.240 64.558 62.300 0.030 0.000 1.035 166 V CB -0.784 31.067 31.823 0.047 0.000 0.658 166 V HN 0.651 nan 8.190 nan 0.000 0.452 167 R N 0.948 121.482 120.500 0.057 0.000 2.091 167 R HA -0.216 4.123 4.340 -0.002 0.000 0.238 167 R C 2.210 178.552 176.300 0.071 0.000 1.136 167 R CA 2.269 58.429 56.100 0.100 0.000 0.959 167 R CB -0.701 29.686 30.300 0.145 0.000 0.856 167 R HN 0.660 nan 8.270 nan 0.000 0.437 168 E N -0.619 119.535 120.200 -0.077 0.000 2.058 168 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 168 E C 1.734 178.249 176.600 -0.142 0.000 0.997 168 E CA 1.886 58.056 56.400 -0.383 0.000 0.801 168 E CB -0.001 29.275 29.700 -0.707 0.000 0.746 168 E HN 0.239 nan 8.360 nan 0.000 0.450 169 V N 0.504 120.386 119.914 -0.053 0.000 2.358 169 V HA -0.318 3.801 4.120 -0.002 0.000 0.246 169 V C 2.573 178.663 176.094 -0.007 0.000 1.047 169 V CA 1.639 63.928 62.300 -0.019 0.000 1.035 169 V CB -0.493 31.342 31.823 0.021 0.000 0.658 169 V HN 0.548 nan 8.190 nan 0.000 0.452 170 C N 0.144 119.458 119.300 0.023 0.000 2.413 170 C HA -0.166 4.293 4.460 -0.002 0.000 0.276 170 C C 2.542 177.568 174.990 0.059 0.000 1.248 170 C CA 0.944 59.986 59.018 0.040 0.000 1.742 170 C CB -1.077 26.699 27.740 0.060 0.000 2.017 170 C HN 0.594 nan 8.230 nan 0.000 0.481 171 D N 0.542 121.001 120.400 0.100 0.000 2.117 171 D HA -0.112 4.527 4.640 -0.002 0.000 0.197 171 D C 1.910 178.261 176.300 0.085 0.000 0.987 171 D CA 0.911 54.995 54.000 0.140 0.000 0.829 171 D CB -0.569 40.403 40.800 0.287 0.000 0.961 171 D HN 0.352 nan 8.370 nan 0.000 0.460 172 L N 0.562 121.805 121.223 0.033 0.000 2.017 172 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 172 L C 2.185 179.030 176.870 -0.040 0.000 1.073 172 L CA 1.383 56.197 54.840 -0.043 0.000 0.745 172 L CB -0.481 41.466 42.059 -0.187 0.000 0.894 172 L HN 0.011 nan 8.230 nan 0.000 0.432 173 L N -1.313 119.893 121.223 -0.029 0.000 2.017 173 L HA -0.236 4.103 4.340 -0.002 0.000 0.208 173 L C 2.525 179.394 176.870 -0.001 0.000 1.073 173 L CA 1.345 56.175 54.840 -0.017 0.000 0.745 173 L CB -0.685 41.369 42.059 -0.008 0.000 0.894 173 L HN 0.291 nan 8.230 nan 0.000 0.432 174 L N -0.699 120.532 121.223 0.013 0.000 2.083 174 L HA -0.221 4.118 4.340 -0.002 0.000 0.209 174 L C 2.546 179.428 176.870 0.019 0.000 1.083 174 L CA 0.699 55.551 54.840 0.020 0.000 0.752 174 L CB -0.405 41.674 42.059 0.034 0.000 0.899 174 L HN 0.239 nan 8.230 nan 0.000 0.433 175 L N 0.127 121.363 121.223 0.022 0.000 2.056 175 L HA -0.103 4.236 4.340 -0.002 0.000 0.207 175 L C 2.610 179.484 176.870 0.007 0.000 1.078 175 L CA 1.924 56.776 54.840 0.019 0.000 0.749 175 L CB -0.634 41.440 42.059 0.026 0.000 0.901 175 L HN 0.134 nan 8.230 nan 0.000 0.433 176 A N -1.333 121.485 122.820 -0.003 0.000 2.019 176 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 176 A C 2.075 179.658 177.584 -0.002 0.000 1.164 176 A CA 1.662 53.694 52.037 -0.008 0.000 0.644 176 A CB -0.430 18.558 19.000 -0.020 0.000 0.805 176 A HN 0.677 nan 8.150 nan 0.000 0.449 177 Q N -1.608 118.192 119.800 0.001 0.000 2.282 177 Q HA 0.308 4.647 4.340 -0.002 0.000 0.206 177 Q C 0.808 176.811 176.000 0.005 0.000 0.878 177 Q CA 0.218 56.022 55.803 0.002 0.000 0.944 177 Q CB 0.379 29.119 28.738 0.002 0.000 1.100 177 Q HN 0.791 nan 8.270 nan 0.000 0.509 178 G N 1.929 110.733 108.800 0.007 0.000 2.246 178 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.273 178 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.273 178 G C 0.447 175.353 174.900 0.010 0.000 1.055 178 G CA 0.711 45.816 45.100 0.009 0.000 0.851 178 G HN 0.341 nan 8.290 nan 0.000 0.500 179 K N -1.226 119.181 120.400 0.012 0.000 2.402 179 K HA 0.331 4.650 4.320 -0.002 0.000 0.203 179 K C 2.145 178.757 176.600 0.021 0.000 1.077 179 K CA 0.028 56.323 56.287 0.013 0.000 1.051 179 K CB 0.285 32.790 32.500 0.008 0.000 0.907 179 K HN 0.232 nan 8.250 nan 0.000 0.554 180 L N 2.253 123.492 121.223 0.028 0.000 2.012 180 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 180 L C 1.237 178.135 176.870 0.046 0.000 1.073 180 L CA 2.078 56.944 54.840 0.043 0.000 0.748 180 L CB -0.312 41.775 42.059 0.046 0.000 0.891 180 L HN 0.085 nan 8.230 nan 0.000 0.431 181 D N -0.463 119.957 120.400 0.033 0.000 2.117 181 D HA -0.140 4.499 4.640 -0.002 0.000 0.197 181 D C 1.783 178.103 176.300 0.033 0.000 0.987 181 D CA 1.206 55.225 54.000 0.031 0.000 0.829 181 D CB -0.010 40.803 40.800 0.021 0.000 0.961 181 D HN 0.405 nan 8.370 nan 0.000 0.460 182 E N -0.114 120.101 120.200 0.026 0.000 2.476 182 E HA 0.255 4.604 4.350 -0.002 0.000 0.196 182 E C 0.078 176.688 176.600 0.017 0.000 1.029 182 E CA -0.146 56.266 56.400 0.020 0.000 0.896 182 E CB 0.275 29.982 29.700 0.012 0.000 1.012 182 E HN 0.104 nan 8.360 nan 0.000 0.475 183 A N 1.858 124.692 122.820 0.023 0.000 2.488 183 A HA 0.214 4.533 4.320 -0.002 0.000 0.249 183 A C 0.232 177.810 177.584 -0.009 0.000 1.083 183 A CA 0.113 52.152 52.037 0.003 0.000 0.768 183 A CB 0.352 19.362 19.000 0.016 0.000 1.017 183 A HN -0.177 nan 8.150 nan 0.000 0.496 184 K N 1.676 122.033 120.400 -0.071 0.000 2.376 184 K HA 0.652 4.971 4.320 -0.002 0.000 0.257 184 K C -0.038 176.398 176.600 -0.274 0.000 0.939 184 K CA -0.127 56.095 56.287 -0.108 0.000 0.809 184 K CB 2.080 34.549 32.500 -0.052 0.000 1.121 184 K HN 0.913 nan 8.250 nan 0.000 0.425 185 G N 1.429 109.911 108.800 -0.530 0.000 2.725 185 G HA2 0.540 4.499 3.960 -0.002 0.000 0.288 185 G HA3 0.540 4.499 3.960 -0.002 0.000 0.288 185 G C -1.469 173.177 174.900 -0.423 0.000 1.399 185 G CA -0.515 44.144 45.100 -0.735 0.000 0.859 185 G HN 0.312 nan 8.290 nan 0.000 0.479 186 Q N -0.243 119.439 119.800 -0.197 0.000 2.337 186 Q HA 0.558 4.897 4.340 -0.002 0.000 0.266 186 Q C -0.046 176.073 176.000 0.199 0.000 1.023 186 Q CA -0.551 55.286 55.803 0.057 0.000 0.829 186 Q CB 2.096 30.842 28.738 0.013 0.000 1.306 186 Q HN 0.446 nan 8.270 nan 0.000 0.449 187 S N 3.689 119.552 115.700 0.272 0.000 3.517 187 S HA 0.356 4.825 4.470 -0.002 0.000 0.284 187 S C -0.173 174.493 174.600 0.110 0.000 1.260 187 S CA -0.313 58.011 58.200 0.207 0.000 0.975 187 S CB -1.121 62.153 63.200 0.124 0.000 1.540 187 S HN 0.515 nan 8.310 nan 0.000 0.506 188 I N 0.000 120.626 120.570 0.093 0.000 2.984 188 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 188 I CA 0.000 61.330 61.300 0.049 0.000 1.566 188 I CB 0.000 38.013 38.000 0.022 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494