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 2j3p_1_B DATA FIRST_RESID 24 DATA SEQUENCE KKPKLLYCSN GGHFLRILPD GTVDGTRDRS DQHIQLQLSA ESAGEVYIKG DATA SEQUENCE TETGQYLAMD TEGLLYGSQT PNEECLFLER LEENHYNTYT SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS SD 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.614 176.600 0.023 0.000 0.988 24 K CA 0.000 56.305 56.287 0.031 0.000 0.838 24 K CB 0.000 32.520 32.500 0.032 0.000 1.064 25 K N 2.174 122.586 120.400 0.021 0.000 2.380 25 K HA 0.148 4.468 4.320 -0.000 0.000 0.267 25 K C -2.050 174.558 176.600 0.013 0.000 0.990 25 K CA -1.137 55.157 56.287 0.013 0.000 0.946 25 K CB 0.177 32.684 32.500 0.012 0.000 0.937 25 K HN 0.052 nan 8.250 nan 0.000 0.491 26 P HA 0.058 nan 4.420 nan 0.000 0.271 26 P C -1.024 176.278 177.300 0.002 0.000 1.233 26 P CA 0.108 63.205 63.100 -0.005 0.000 0.789 26 P CB 0.640 32.327 31.700 -0.022 0.000 0.951 27 K N 0.353 120.755 120.400 0.003 0.000 2.435 27 K HA 0.557 4.877 4.320 -0.000 0.000 0.251 27 K C -0.572 176.038 176.600 0.015 0.000 0.954 27 K CA -0.864 55.436 56.287 0.022 0.000 0.820 27 K CB 1.758 34.286 32.500 0.046 0.000 1.292 27 K HN 0.338 nan 8.250 nan 0.000 0.436 28 L N 2.758 124.010 121.223 0.049 0.000 2.325 28 L HA 0.466 4.806 4.340 -0.000 0.000 0.279 28 L C -0.457 176.545 176.870 0.219 0.000 1.054 28 L CA -0.932 53.971 54.840 0.105 0.000 0.804 28 L CB 0.690 42.789 42.059 0.068 0.000 1.200 28 L HN 0.370 nan 8.230 nan 0.000 0.436 29 L N 3.413 124.781 121.223 0.243 0.000 2.277 29 L HA 0.324 4.664 4.340 -0.000 0.000 0.284 29 L C -0.945 176.258 176.870 0.555 0.000 1.028 29 L CA -0.465 54.547 54.840 0.286 0.000 0.835 29 L CB 0.782 42.784 42.059 -0.095 0.000 1.215 29 L HN 0.455 nan 8.230 nan 0.000 0.425 30 Y N 3.868 124.434 120.300 0.443 0.000 2.335 30 Y HA 0.296 4.846 4.550 -0.000 0.000 0.339 30 Y C -0.273 175.708 175.900 0.135 0.000 0.987 30 Y CA -0.755 57.489 58.100 0.240 0.000 1.140 30 Y CB 1.333 39.884 38.460 0.151 0.000 1.173 30 Y HN 0.542 nan 8.280 nan 0.000 0.486 31 C N 5.913 124.808 119.300 -0.675 0.000 2.239 31 C HA 0.292 4.752 4.460 -0.000 0.000 0.325 31 C C 1.567 175.931 174.990 -1.043 0.000 1.231 31 C CA -0.057 58.425 59.018 -0.893 0.000 1.652 31 C CB -0.514 26.733 27.740 -0.821 0.000 2.284 31 C HN 1.072 nan 8.230 nan 0.000 0.499 32 S N 3.529 118.760 115.700 -0.782 0.000 2.447 32 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 32 S C 1.238 175.625 174.600 -0.356 0.000 1.006 32 S CA 1.114 59.027 58.200 -0.478 0.000 0.957 32 S CB -0.498 62.627 63.200 -0.124 0.000 0.773 32 S HN 0.895 nan 8.310 nan 0.000 0.507 33 N N 0.579 119.037 118.700 -0.404 0.000 3.210 33 N HA 0.263 5.003 4.740 -0.000 0.000 0.314 33 N C 0.536 175.927 175.510 -0.198 0.000 1.291 33 N CA 0.688 53.563 53.050 -0.292 0.000 1.202 33 N CB -0.463 37.826 38.487 -0.331 0.000 1.475 33 N HN 0.372 nan 8.380 nan 0.000 0.554 34 G N -0.963 107.738 108.800 -0.165 0.000 3.246 34 G HA2 0.003 3.963 3.960 -0.000 0.000 0.218 34 G HA3 0.003 3.963 3.960 -0.000 0.000 0.218 34 G C 0.468 175.209 174.900 -0.265 0.000 0.978 34 G CA -0.135 44.934 45.100 -0.052 0.000 0.825 34 G HN 0.871 nan 8.290 nan 0.000 0.546 35 G N 0.138 108.715 108.800 -0.372 0.000 2.401 35 G HA2 0.009 3.969 3.960 -0.000 0.000 0.283 35 G HA3 0.009 3.969 3.960 -0.000 0.000 0.283 35 G C -0.319 174.210 174.900 -0.618 0.000 1.117 35 G CA 0.657 45.480 45.100 -0.463 0.000 1.051 35 G HN 1.259 nan 8.290 nan 0.000 0.510 36 H N -1.375 117.408 119.070 -0.479 0.000 2.690 36 H HA 0.668 5.224 4.556 0.000 0.000 0.368 36 H C -0.199 174.941 175.328 -0.313 0.000 1.150 36 H CA -0.835 55.030 56.048 -0.306 0.000 1.174 36 H CB 1.056 30.734 29.762 -0.141 0.000 1.684 36 H HN 0.177 nan 8.280 nan 0.000 0.538 37 F N 1.518 121.638 119.950 0.283 0.000 2.396 37 F HA 0.177 4.704 4.527 -0.000 0.000 0.343 37 F C 0.234 176.143 175.800 0.183 0.000 1.104 37 F CA -0.851 57.299 58.000 0.250 0.000 1.161 37 F CB 0.488 39.611 39.000 0.205 0.000 1.146 37 F HN 0.277 nan 8.300 nan 0.000 0.522 38 L N 4.312 125.738 121.223 0.338 0.000 2.455 38 L HA 0.260 4.599 4.340 -0.000 0.000 0.272 38 L C -0.036 176.911 176.870 0.129 0.000 1.174 38 L CA 0.333 55.278 54.840 0.174 0.000 0.869 38 L CB 0.162 42.245 42.059 0.040 0.000 1.130 38 L HN 0.702 nan 8.230 nan 0.000 0.474 39 R N 5.324 125.877 120.500 0.089 0.000 2.561 39 R HA 0.599 4.939 4.340 -0.000 0.000 0.297 39 R C -1.488 174.831 176.300 0.033 0.000 0.969 39 R CA -0.603 55.548 56.100 0.085 0.000 0.879 39 R CB 1.041 31.411 30.300 0.116 0.000 1.178 39 R HN 0.735 nan 8.270 nan 0.000 0.445 40 I N 6.479 127.065 120.570 0.027 0.000 2.359 40 I HA 0.261 4.431 4.170 -0.000 0.000 0.284 40 I C -0.408 175.671 176.117 -0.063 0.000 1.018 40 I CA -0.621 60.669 61.300 -0.017 0.000 1.173 40 I CB 1.406 39.387 38.000 -0.032 0.000 1.326 40 I HN 0.436 nan 8.210 nan 0.000 0.462 41 L N 7.862 129.016 121.223 -0.115 0.000 2.379 41 L HA 0.367 4.707 4.340 -0.000 0.000 0.269 41 L C -1.365 175.367 176.870 -0.230 0.000 1.084 41 L CA -1.525 53.150 54.840 -0.274 0.000 0.802 41 L CB 1.056 43.011 42.059 -0.173 0.000 1.175 41 L HN 0.298 nan 8.230 nan 0.000 0.448 42 P HA -0.185 nan 4.420 nan 0.000 0.217 42 P C 0.643 177.902 177.300 -0.068 0.000 1.148 42 P CA 1.100 64.112 63.100 -0.148 0.000 0.828 42 P CB -0.014 31.608 31.700 -0.131 0.000 0.783 43 D N -1.685 118.676 120.400 -0.067 0.000 2.363 43 D HA 0.021 4.661 4.640 -0.000 0.000 0.226 43 D C 1.459 177.763 176.300 0.006 0.000 1.020 43 D CA 0.931 54.917 54.000 -0.023 0.000 0.892 43 D CB -0.888 39.899 40.800 -0.022 0.000 0.900 43 D HN 0.275 nan 8.370 nan 0.000 0.531 44 G N -0.147 108.659 108.800 0.010 0.000 2.195 44 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.224 44 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.224 44 G C 0.482 175.427 174.900 0.075 0.000 0.990 44 G CA 0.301 45.441 45.100 0.067 0.000 0.639 44 G HN 0.764 nan 8.290 nan 0.000 0.514 45 T N -1.018 113.553 114.554 0.029 0.000 2.899 45 T HA 0.642 4.992 4.350 -0.000 0.000 0.295 45 T C 0.027 174.736 174.700 0.014 0.000 1.033 45 T CA -0.093 62.024 62.100 0.029 0.000 1.084 45 T CB 2.627 71.500 68.868 0.008 0.000 0.979 45 T HN 0.895 nan 8.240 nan 0.000 0.532 46 V N 3.490 123.416 119.914 0.020 0.000 2.540 46 V HA 0.665 4.785 4.120 -0.000 0.000 0.302 46 V C -0.609 175.485 176.094 -0.001 0.000 1.035 46 V CA -0.693 61.609 62.300 0.004 0.000 0.873 46 V CB 1.551 33.374 31.823 -0.000 0.000 0.992 46 V HN 1.243 nan 8.190 nan 0.000 0.428 47 D N 2.737 123.137 120.400 -0.001 0.000 3.103 47 D HA 0.590 5.230 4.640 -0.000 0.000 0.337 47 D C -0.241 176.059 176.300 0.001 0.000 1.356 47 D CA -0.234 53.756 54.000 -0.017 0.000 0.951 47 D CB 1.481 42.266 40.800 -0.026 0.000 1.438 47 D HN 0.735 nan 8.370 nan 0.000 0.562 48 G N -1.631 107.141 108.800 -0.048 0.000 2.482 48 G HA2 0.555 4.515 3.960 -0.000 0.000 0.317 48 G HA3 0.555 4.515 3.960 -0.000 0.000 0.317 48 G C -1.192 173.776 174.900 0.113 0.000 1.241 48 G CA -0.469 44.636 45.100 0.008 0.000 0.967 48 G HN 0.526 nan 8.290 nan 0.000 0.482 49 T N -0.595 114.135 114.554 0.292 0.000 2.896 49 T HA 0.427 4.777 4.350 -0.000 0.000 0.297 49 T C 0.586 175.516 174.700 0.383 0.000 1.108 49 T CA -0.727 61.573 62.100 0.334 0.000 1.004 49 T CB 1.498 70.513 68.868 0.244 0.000 1.159 49 T HN 0.385 nan 8.240 nan 0.000 0.499 50 R N 1.352 122.011 120.500 0.266 0.000 2.334 50 R HA 0.153 4.493 4.340 -0.000 0.000 0.220 50 R C -0.412 176.086 176.300 0.329 0.000 0.917 50 R CA -0.182 56.029 56.100 0.185 0.000 1.073 50 R CB 0.130 30.434 30.300 0.007 0.000 1.056 50 R HN 0.455 nan 8.270 nan 0.000 0.506 51 D N 1.814 122.402 120.400 0.313 0.000 2.428 51 D HA 0.002 4.642 4.640 -0.000 0.000 0.221 51 D C 1.391 177.749 176.300 0.097 0.000 1.123 51 D CA -0.354 53.762 54.000 0.194 0.000 0.869 51 D CB 0.788 41.655 40.800 0.111 0.000 1.032 51 D HN -0.030 nan 8.370 nan 0.000 0.506 52 R N 2.251 122.746 120.500 -0.007 0.000 2.241 52 R HA -0.042 4.298 4.340 -0.000 0.000 0.224 52 R C 0.277 176.412 176.300 -0.276 0.000 1.101 52 R CA 0.765 56.616 56.100 -0.416 0.000 0.995 52 R CB -0.488 29.624 30.300 -0.313 0.000 0.870 52 R HN 0.197 nan 8.270 nan 0.000 0.463 53 S N 0.815 116.437 115.700 -0.131 0.000 2.540 53 S HA 0.023 4.493 4.470 -0.000 0.000 0.218 53 S C 0.012 174.555 174.600 -0.094 0.000 0.977 53 S CA -0.467 57.669 58.200 -0.105 0.000 0.918 53 S CB 0.024 63.184 63.200 -0.066 0.000 0.806 53 S HN 0.365 nan 8.310 nan 0.000 0.496 54 D N 2.719 123.076 120.400 -0.072 0.000 2.531 54 D HA -0.073 4.566 4.640 -0.000 0.000 0.239 54 D C 1.345 177.563 176.300 -0.138 0.000 1.144 54 D CA 0.244 54.207 54.000 -0.062 0.000 0.869 54 D CB 0.765 41.580 40.800 0.024 0.000 1.160 54 D HN 0.456 nan 8.370 nan 0.000 0.484 55 Q N 3.592 123.237 119.800 -0.258 0.000 2.291 55 Q HA -0.173 4.167 4.340 -0.000 0.000 0.205 55 Q C 0.661 176.465 176.000 -0.327 0.000 0.970 55 Q CA 1.168 56.769 55.803 -0.336 0.000 0.876 55 Q CB -0.104 28.378 28.738 -0.428 0.000 0.935 55 Q HN 0.581 nan 8.270 nan 0.000 0.455 56 H N 0.747 119.803 119.070 -0.023 0.000 2.533 56 H HA 0.154 4.710 4.556 0.000 0.000 0.271 56 H C 1.729 177.046 175.328 -0.019 0.000 1.000 56 H CA 0.618 56.653 56.048 -0.021 0.000 1.149 56 H CB 0.230 29.988 29.762 -0.007 0.000 1.375 56 H HN 0.574 nan 8.280 nan 0.000 0.582 57 I N -2.053 118.539 120.570 0.036 0.000 3.968 57 I HA 0.148 4.318 4.170 -0.000 0.000 0.328 57 I C 0.821 176.920 176.117 -0.030 0.000 1.290 57 I CA -0.099 61.214 61.300 0.021 0.000 1.163 57 I CB 0.312 38.319 38.000 0.012 0.000 1.024 57 I HN -0.151 nan 8.210 nan 0.000 0.413 58 Q N 2.922 122.689 119.800 -0.055 0.000 2.293 58 Q HA 0.466 4.806 4.340 -0.000 0.000 0.263 58 Q C -1.130 174.841 176.000 -0.048 0.000 1.002 58 Q CA -0.114 55.652 55.803 -0.062 0.000 0.910 58 Q CB 0.821 29.515 28.738 -0.073 0.000 1.185 58 Q HN 0.527 nan 8.270 nan 0.000 0.401 59 L N 3.034 124.230 121.223 -0.045 0.000 2.333 59 L HA 0.503 4.842 4.340 -0.000 0.000 0.269 59 L C -0.552 176.295 176.870 -0.039 0.000 1.010 59 L CA -0.919 53.889 54.840 -0.054 0.000 0.818 59 L CB 2.082 44.098 42.059 -0.072 0.000 1.306 59 L HN 0.592 nan 8.230 nan 0.000 0.430 60 Q N 1.848 121.624 119.800 -0.040 0.000 2.333 60 Q HA 0.533 4.873 4.340 -0.000 0.000 0.268 60 Q C -1.680 174.336 176.000 0.027 0.000 1.007 60 Q CA -0.773 55.025 55.803 -0.008 0.000 0.810 60 Q CB 1.726 30.453 28.738 -0.017 0.000 1.264 60 Q HN 0.421 nan 8.270 nan 0.000 0.452 61 L N 3.155 124.408 121.223 0.050 0.000 2.272 61 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 61 L C -0.565 176.382 176.870 0.128 0.000 1.032 61 L CA 0.140 55.036 54.840 0.094 0.000 0.810 61 L CB 1.654 43.764 42.059 0.084 0.000 1.205 61 L HN 0.664 nan 8.230 nan 0.000 0.422 62 S N 2.228 118.042 115.700 0.191 0.000 2.569 62 S HA 0.992 5.461 4.470 -0.000 0.000 0.280 62 S C -0.854 173.900 174.600 0.258 0.000 1.111 62 S CA -0.642 57.677 58.200 0.197 0.000 0.887 62 S CB 2.225 65.536 63.200 0.185 0.000 1.095 62 S HN 0.749 nan 8.310 nan 0.000 0.476 63 A N 1.124 124.061 122.820 0.195 0.000 2.422 63 A HA 0.703 5.023 4.320 -0.000 0.000 0.302 63 A C 0.263 177.937 177.584 0.151 0.000 1.041 63 A CA -0.748 51.392 52.037 0.171 0.000 0.708 63 A CB 1.182 20.246 19.000 0.106 0.000 1.257 63 A HN 0.901 nan 8.150 nan 0.000 0.414 64 E N 0.650 120.948 120.200 0.163 0.000 2.190 64 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 64 E C 0.428 177.068 176.600 0.067 0.000 0.978 64 E CA 1.151 57.620 56.400 0.115 0.000 0.839 64 E CB 0.206 29.987 29.700 0.135 0.000 0.787 64 E HN 0.719 nan 8.360 nan 0.000 0.473 65 S N 0.246 115.976 115.700 0.050 0.000 2.513 65 S HA 0.661 5.131 4.470 -0.000 0.000 0.299 65 S C -0.196 174.419 174.600 0.025 0.000 1.087 65 S CA -1.046 57.170 58.200 0.026 0.000 1.012 65 S CB 2.028 65.231 63.200 0.005 0.000 1.044 65 S HN 0.168 nan 8.310 nan 0.000 0.485 66 A N 1.488 124.322 122.820 0.024 0.000 2.548 66 A HA 0.508 4.828 4.320 -0.000 0.000 0.247 66 A C 1.573 179.170 177.584 0.021 0.000 1.067 66 A CA 0.311 52.365 52.037 0.027 0.000 0.757 66 A CB -1.399 17.615 19.000 0.023 0.000 0.996 66 A HN 2.489 nan 8.150 nan 0.000 0.504 67 G N 1.719 110.539 108.800 0.034 0.000 2.184 67 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.264 67 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.264 67 G C -0.013 174.905 174.900 0.030 0.000 0.975 67 G CA 0.601 45.720 45.100 0.032 0.000 0.642 67 G HN 0.880 nan 8.290 nan 0.000 0.536 68 E N 0.577 120.785 120.200 0.014 0.000 2.121 68 E HA 0.452 4.801 4.350 -0.000 0.000 0.255 68 E C 0.299 176.873 176.600 -0.042 0.000 0.906 68 E CA -0.345 56.037 56.400 -0.030 0.000 0.745 68 E CB 1.758 31.412 29.700 -0.076 0.000 1.155 68 E HN 0.636 nan 8.360 nan 0.000 0.424 69 V N 0.333 120.262 119.914 0.024 0.000 2.612 69 V HA 0.490 4.610 4.120 -0.000 0.000 0.301 69 V C -0.672 175.421 176.094 -0.002 0.000 1.046 69 V CA -0.804 61.543 62.300 0.078 0.000 0.946 69 V CB 0.560 32.505 31.823 0.202 0.000 1.003 69 V HN 0.355 nan 8.190 nan 0.000 0.459 70 Y N 3.040 123.452 120.300 0.186 0.000 2.334 70 Y HA 0.687 5.236 4.550 -0.001 0.000 0.328 70 Y C 0.314 176.333 175.900 0.199 0.000 1.130 70 Y CA -0.673 57.573 58.100 0.243 0.000 1.163 70 Y CB 1.559 40.182 38.460 0.272 0.000 1.207 70 Y HN 0.546 nan 8.280 nan 0.000 0.471 71 I N 4.023 124.790 120.570 0.328 0.000 2.437 71 I HA 0.284 4.454 4.170 -0.000 0.000 0.279 71 I C -0.531 175.615 176.117 0.048 0.000 1.028 71 I CA -0.598 60.746 61.300 0.074 0.000 1.142 71 I CB 0.960 38.862 38.000 -0.164 0.000 1.266 71 I HN 0.438 nan 8.210 nan 0.000 0.461 72 K N 4.896 125.270 120.400 -0.043 0.000 2.292 72 K HA 0.562 4.882 4.320 -0.000 0.000 0.257 72 K C 0.054 176.544 176.600 -0.184 0.000 0.940 72 K CA -0.586 55.548 56.287 -0.256 0.000 0.811 72 K CB 1.856 34.067 32.500 -0.482 0.000 1.120 72 K HN 0.694 nan 8.250 nan 0.000 0.428 73 G N 1.892 110.586 108.800 -0.176 0.000 2.334 73 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.261 73 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.261 73 G C 1.078 175.916 174.900 -0.103 0.000 1.257 73 G CA -0.166 44.875 45.100 -0.098 0.000 0.935 73 G HN 0.812 nan 8.290 nan 0.000 0.480 74 T N 0.263 114.773 114.554 -0.073 0.000 2.904 74 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 74 T C 1.792 176.463 174.700 -0.048 0.000 1.059 74 T CA 1.425 63.483 62.100 -0.069 0.000 1.137 74 T CB 0.014 68.849 68.868 -0.056 0.000 0.879 74 T HN 0.459 nan 8.240 nan 0.000 0.467 75 E N 1.729 121.916 120.200 -0.023 0.000 2.028 75 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 75 E C 2.469 179.087 176.600 0.029 0.000 0.984 75 E CA 1.855 58.256 56.400 0.002 0.000 0.800 75 E CB -0.479 29.218 29.700 -0.006 0.000 0.758 75 E HN 0.745 nan 8.360 nan 0.000 0.448 76 T N -3.559 111.023 114.554 0.047 0.000 3.043 76 T HA 0.161 4.511 4.350 -0.000 0.000 0.263 76 T C 1.679 176.360 174.700 -0.032 0.000 1.094 76 T CA 0.774 62.886 62.100 0.021 0.000 1.127 76 T CB -0.064 68.810 68.868 0.010 0.000 0.905 76 T HN 0.346 nan 8.240 nan 0.000 0.490 77 G N 1.086 109.836 108.800 -0.084 0.000 2.189 77 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.267 77 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.267 77 G C -0.103 174.648 174.900 -0.249 0.000 0.975 77 G CA 0.292 45.296 45.100 -0.160 0.000 0.644 77 G HN 0.693 nan 8.290 nan 0.000 0.537 78 Q N -0.609 119.090 119.800 -0.168 0.000 2.327 78 Q HA 0.532 4.872 4.340 -0.000 0.000 0.254 78 Q C -0.455 175.413 176.000 -0.221 0.000 0.952 78 Q CA -0.357 55.380 55.803 -0.110 0.000 0.884 78 Q CB 0.620 29.344 28.738 -0.024 0.000 1.224 78 Q HN 0.447 nan 8.270 nan 0.000 0.422 79 Y N 1.208 121.512 120.300 0.006 0.000 2.308 79 Y HA 0.198 4.748 4.550 0.000 0.000 0.329 79 Y C 0.046 175.933 175.900 -0.021 0.000 1.111 79 Y CA -0.864 57.253 58.100 0.029 0.000 1.179 79 Y CB 0.659 39.170 38.460 0.085 0.000 1.201 79 Y HN 0.507 nan 8.280 nan 0.000 0.483 80 L N 3.516 124.810 121.223 0.119 0.000 2.525 80 L HA 0.394 4.734 4.340 -0.000 0.000 0.278 80 L C -0.110 176.872 176.870 0.186 0.000 1.218 80 L CA 0.480 55.344 54.840 0.040 0.000 0.878 80 L CB -0.351 41.644 42.059 -0.107 0.000 1.127 80 L HN 0.747 nan 8.230 nan 0.000 0.492 81 A N 6.404 129.189 122.820 -0.057 0.000 2.556 81 A HA 0.732 5.052 4.320 -0.000 0.000 0.294 81 A C -1.113 176.480 177.584 0.015 0.000 1.091 81 A CA -0.692 51.271 52.037 -0.125 0.000 0.704 81 A CB 1.416 19.999 19.000 -0.695 0.000 1.300 81 A HN 0.753 nan 8.150 nan 0.000 0.406 82 M N 2.484 122.226 119.600 0.237 0.000 2.190 82 M HA 0.411 4.891 4.480 -0.000 0.000 0.312 82 M C -1.014 175.550 176.300 0.440 0.000 0.990 82 M CA -0.613 54.903 55.300 0.361 0.000 0.927 82 M CB 1.249 34.088 32.600 0.399 0.000 1.571 82 M HN 0.970 nan 8.290 nan 0.000 0.427 83 D N 2.372 123.044 120.400 0.453 0.000 2.447 83 D HA 0.161 4.801 4.640 -0.000 0.000 0.265 83 D C 0.975 177.435 176.300 0.268 0.000 1.250 83 D CA 0.073 54.279 54.000 0.343 0.000 1.046 83 D CB 0.258 41.133 40.800 0.126 0.000 1.095 83 D HN 0.691 nan 8.370 nan 0.000 0.555 84 T N -3.449 111.241 114.554 0.228 0.000 3.072 84 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 84 T C 1.021 175.844 174.700 0.205 0.000 1.127 84 T CA 0.774 63.025 62.100 0.251 0.000 1.107 84 T CB -0.380 68.618 68.868 0.217 0.000 0.910 84 T HN 0.521 nan 8.240 nan 0.000 0.513 85 E N 0.743 120.993 120.200 0.084 0.000 2.479 85 E HA 0.318 4.668 4.350 -0.000 0.000 0.193 85 E C 1.429 177.837 176.600 -0.320 0.000 1.049 85 E CA 0.124 56.509 56.400 -0.024 0.000 0.870 85 E CB 0.087 29.767 29.700 -0.034 0.000 0.944 85 E HN 0.664 nan 8.360 nan 0.000 0.492 86 G N 1.634 110.212 108.800 -0.371 0.000 2.141 86 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 86 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 86 G C 0.087 174.824 174.900 -0.272 0.000 0.982 86 G CA -0.182 44.502 45.100 -0.693 0.000 0.662 86 G HN 0.138 nan 8.290 nan 0.000 0.527 87 L N 0.729 121.904 121.223 -0.081 0.000 2.312 87 L HA 0.555 4.895 4.340 -0.000 0.000 0.281 87 L C 1.117 178.086 176.870 0.165 0.000 1.070 87 L CA -0.912 53.936 54.840 0.014 0.000 0.805 87 L CB 1.140 43.208 42.059 0.015 0.000 1.174 87 L HN 0.042 nan 8.230 nan 0.000 0.434 88 L N 4.033 125.338 121.223 0.137 0.000 2.397 88 L HA 0.354 4.694 4.340 -0.000 0.000 0.271 88 L C -0.545 176.469 176.870 0.240 0.000 1.148 88 L CA -0.210 54.731 54.840 0.168 0.000 0.825 88 L CB 0.486 42.587 42.059 0.071 0.000 1.117 88 L HN 0.532 nan 8.230 nan 0.000 0.456 89 Y N 0.127 120.475 120.300 0.079 0.000 2.670 89 Y HA 0.730 5.280 4.550 0.000 0.000 0.334 89 Y C -0.281 175.669 175.900 0.082 0.000 1.185 89 Y CA -1.400 56.737 58.100 0.062 0.000 1.053 89 Y CB 1.270 39.765 38.460 0.058 0.000 1.298 89 Y HN 0.461 nan 8.280 nan 0.000 0.459 90 G N 0.977 109.829 108.800 0.088 0.000 2.322 90 G HA2 0.443 4.403 3.960 -0.000 0.000 0.309 90 G HA3 0.443 4.403 3.960 -0.000 0.000 0.309 90 G C -1.218 173.752 174.900 0.116 0.000 1.121 90 G CA -0.587 44.520 45.100 0.013 0.000 0.886 90 G HN 0.666 nan 8.290 nan 0.000 0.447 91 S N 0.904 116.633 115.700 0.049 0.000 2.451 91 S HA 0.230 4.700 4.470 -0.000 0.000 0.301 91 S C 1.246 175.981 174.600 0.224 0.000 1.116 91 S CA -0.648 57.668 58.200 0.194 0.000 1.093 91 S CB 1.359 64.647 63.200 0.147 0.000 1.017 91 S HN 0.728 nan 8.310 nan 0.000 0.482 92 Q N 2.620 122.536 119.800 0.194 0.000 2.472 92 Q HA 0.115 4.455 4.340 -0.000 0.000 0.208 92 Q C -0.185 175.946 176.000 0.218 0.000 0.958 92 Q CA 0.551 56.462 55.803 0.180 0.000 0.932 92 Q CB -0.096 28.710 28.738 0.113 0.000 1.007 92 Q HN 0.494 nan 8.270 nan 0.000 0.508 93 T N 3.668 118.328 114.554 0.177 0.000 2.792 93 T HA 0.393 4.743 4.350 -0.000 0.000 0.280 93 T C -2.761 171.901 174.700 -0.063 0.000 0.990 93 T CA -1.781 60.361 62.100 0.070 0.000 0.960 93 T CB 1.767 70.668 68.868 0.055 0.000 0.939 93 T HN 0.084 nan 8.240 nan 0.000 0.439 94 P HA 0.290 nan 4.420 nan 0.000 0.276 94 P C -0.886 176.314 177.300 -0.167 0.000 1.235 94 P CA -0.312 62.457 63.100 -0.552 0.000 0.772 94 P CB 0.628 31.739 31.700 -0.981 0.000 0.871 95 N N 0.834 119.510 118.700 -0.040 0.000 3.364 95 N HA 0.073 4.813 4.740 -0.000 0.000 0.294 95 N C 0.821 176.333 175.510 0.003 0.000 1.562 95 N CA -0.827 52.224 53.050 0.002 0.000 0.862 95 N CB 0.087 38.583 38.487 0.016 0.000 1.691 95 N HN 0.303 nan 8.380 nan 0.000 0.572 96 E N -0.652 119.535 120.200 -0.022 0.000 2.209 96 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 96 E C 0.372 176.903 176.600 -0.115 0.000 0.993 96 E CA 1.412 57.767 56.400 -0.075 0.000 0.819 96 E CB -0.334 29.320 29.700 -0.077 0.000 0.745 96 E HN 0.682 nan 8.360 nan 0.000 0.477 97 E N -0.278 119.894 120.200 -0.046 0.000 2.482 97 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 97 E C 1.085 177.600 176.600 -0.142 0.000 1.047 97 E CA 0.394 56.775 56.400 -0.031 0.000 0.869 97 E CB 0.170 29.961 29.700 0.152 0.000 0.836 97 E HN 0.389 nan 8.360 nan 0.000 0.520 98 C N 0.508 119.728 119.300 -0.134 0.000 2.926 98 C HA 0.252 4.712 4.460 -0.000 0.000 0.272 98 C C 0.943 175.784 174.990 -0.249 0.000 1.249 98 C CA -0.510 58.476 59.018 -0.053 0.000 1.691 98 C CB -0.524 27.294 27.740 0.131 0.000 1.983 98 C HN 0.229 nan 8.230 nan 0.000 0.615 99 L N 1.220 122.145 121.223 -0.497 0.000 2.305 99 L HA 0.442 4.781 4.340 -0.000 0.000 0.281 99 L C -0.715 175.738 176.870 -0.696 0.000 1.085 99 L CA 0.146 54.651 54.840 -0.559 0.000 0.813 99 L CB 0.573 42.348 42.059 -0.473 0.000 1.157 99 L HN 0.131 nan 8.230 nan 0.000 0.436 100 F N 2.999 122.887 119.950 -0.103 0.000 2.532 100 F HA 0.466 4.993 4.527 0.000 0.000 0.321 100 F C -0.119 175.690 175.800 0.014 0.000 1.089 100 F CA -0.716 57.290 58.000 0.010 0.000 0.926 100 F CB 1.561 40.632 39.000 0.118 0.000 1.168 100 F HN 0.147 nan 8.300 nan 0.000 0.459 101 L N 2.531 123.844 121.223 0.151 0.000 2.278 101 L HA 0.319 4.659 4.340 -0.000 0.000 0.287 101 L C 0.064 176.981 176.870 0.078 0.000 1.072 101 L CA -0.231 54.649 54.840 0.067 0.000 0.819 101 L CB 0.761 42.816 42.059 -0.006 0.000 1.176 101 L HN 0.647 nan 8.230 nan 0.000 0.435 102 E N 4.225 124.451 120.200 0.043 0.000 2.200 102 E HA 0.366 4.716 4.350 -0.000 0.000 0.283 102 E C -0.691 175.846 176.600 -0.105 0.000 1.015 102 E CA -0.826 55.498 56.400 -0.126 0.000 0.819 102 E CB 1.136 30.846 29.700 0.017 0.000 1.081 102 E HN 0.376 nan 8.360 nan 0.000 0.397 103 R N 4.220 124.626 120.500 -0.156 0.000 2.532 103 R HA 0.296 4.635 4.340 -0.000 0.000 0.297 103 R C -1.851 174.430 176.300 -0.032 0.000 0.984 103 R CA -0.790 55.281 56.100 -0.049 0.000 0.884 103 R CB 1.056 31.358 30.300 0.003 0.000 1.182 103 R HN 0.506 nan 8.270 nan 0.000 0.442 104 L N 4.223 125.450 121.223 0.007 0.000 2.295 104 L HA 0.375 4.715 4.340 -0.000 0.000 0.288 104 L C -0.381 176.512 176.870 0.037 0.000 1.079 104 L CA 0.314 55.180 54.840 0.043 0.000 0.830 104 L CB 0.452 42.544 42.059 0.055 0.000 1.200 104 L HN 0.627 nan 8.230 nan 0.000 0.438 105 E N 3.461 123.699 120.200 0.064 0.000 2.369 105 E HA 0.062 4.412 4.350 -0.000 0.000 0.255 105 E C 0.594 177.166 176.600 -0.048 0.000 1.172 105 E CA -0.241 56.193 56.400 0.057 0.000 0.932 105 E CB 0.553 30.356 29.700 0.171 0.000 1.040 105 E HN 0.607 nan 8.360 nan 0.000 0.454 106 E N 0.751 120.914 120.200 -0.061 0.000 2.265 106 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 106 E C 1.010 177.367 176.600 -0.406 0.000 0.996 106 E CA 0.806 57.093 56.400 -0.187 0.000 0.832 106 E CB -0.041 29.611 29.700 -0.081 0.000 0.756 106 E HN 0.359 nan 8.360 nan 0.000 0.491 107 N N 0.088 118.663 118.700 -0.208 0.000 2.449 107 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 107 N C -0.140 175.250 175.510 -0.200 0.000 1.161 107 N CA 0.479 53.429 53.050 -0.166 0.000 0.863 107 N CB -0.222 38.307 38.487 0.070 0.000 0.980 107 N HN 0.171 nan 8.380 nan 0.000 0.458 108 H N -3.156 115.899 119.070 -0.025 0.000 3.237 108 H HA -0.202 4.354 4.556 -0.000 0.000 0.231 108 H C -0.942 174.311 175.328 -0.125 0.000 1.148 108 H CA 0.933 56.927 56.048 -0.090 0.000 1.155 108 H CB -2.261 27.411 29.762 -0.150 0.000 1.210 108 H HN 0.349 nan 8.280 nan 0.000 0.317 109 Y N 1.168 121.534 120.300 0.110 0.000 2.403 109 Y HA 0.375 4.925 4.550 -0.000 0.000 0.323 109 Y C 1.323 177.286 175.900 0.105 0.000 1.226 109 Y CA -0.570 57.597 58.100 0.112 0.000 1.235 109 Y CB 0.840 39.339 38.460 0.064 0.000 1.248 109 Y HN 0.025 nan 8.280 nan 0.000 0.489 110 N N 0.507 119.413 118.700 0.343 0.000 2.473 110 N HA 0.372 5.112 4.740 -0.000 0.000 0.291 110 N C -0.854 174.742 175.510 0.144 0.000 1.083 110 N CA -0.261 52.885 53.050 0.159 0.000 0.951 110 N CB 1.607 40.179 38.487 0.142 0.000 1.164 110 N HN 0.675 nan 8.380 nan 0.000 0.480 111 T N -0.883 113.638 114.554 -0.055 0.000 2.924 111 T HA 0.531 4.881 4.350 -0.000 0.000 0.291 111 T C -1.100 173.405 174.700 -0.326 0.000 1.045 111 T CA -0.618 61.526 62.100 0.074 0.000 1.015 111 T CB 1.035 70.092 68.868 0.314 0.000 1.103 111 T HN 0.310 nan 8.240 nan 0.000 0.496 112 Y N 0.246 120.769 120.300 0.372 0.000 2.349 112 Y HA 0.462 5.012 4.550 -0.001 0.000 0.324 112 Y C 0.348 176.445 175.900 0.328 0.000 1.005 112 Y CA -0.855 57.389 58.100 0.240 0.000 1.240 112 Y CB 1.877 40.308 38.460 -0.048 0.000 1.117 112 Y HN 0.725 nan 8.280 nan 0.000 0.463 113 T N 1.739 116.444 114.554 0.252 0.000 2.799 113 T HA 0.159 4.509 4.350 -0.000 0.000 0.286 113 T C 0.198 175.005 174.700 0.180 0.000 0.973 113 T CA -0.672 61.398 62.100 -0.050 0.000 1.035 113 T CB 1.173 69.844 68.868 -0.328 0.000 0.932 113 T HN 0.590 nan 8.240 nan 0.000 0.469 114 S N 2.372 118.185 115.700 0.188 0.000 2.596 114 S HA -0.009 4.461 4.470 -0.000 0.000 0.298 114 S C 1.520 176.031 174.600 -0.148 0.000 1.255 114 S CA -0.195 57.987 58.200 -0.030 0.000 1.083 114 S CB 0.192 63.521 63.200 0.216 0.000 0.837 114 S HN 0.802 nan 8.310 nan 0.000 0.499 115 K N 4.567 124.795 120.400 -0.287 0.000 2.025 115 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 115 K C 2.118 178.571 176.600 -0.244 0.000 1.049 115 K CA 1.526 57.675 56.287 -0.229 0.000 0.933 115 K CB -0.248 32.105 32.500 -0.245 0.000 0.714 115 K HN 0.729 nan 8.250 nan 0.000 0.438 116 K N -0.239 119.979 120.400 -0.304 0.000 2.103 116 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 116 K C 0.520 176.773 176.600 -0.579 0.000 1.048 116 K CA 1.763 57.793 56.287 -0.428 0.000 0.930 116 K CB -0.024 32.180 32.500 -0.492 0.000 0.716 116 K HN 0.371 nan 8.250 nan 0.000 0.444 117 H N -1.343 117.604 119.070 -0.204 0.000 2.469 117 H HA 0.292 4.848 4.556 -0.001 0.000 0.286 117 H C 0.903 176.031 175.328 -0.333 0.000 1.106 117 H CA 0.132 55.968 56.048 -0.353 0.000 1.055 117 H CB 1.009 30.505 29.762 -0.443 0.000 1.618 117 H HN 0.258 nan 8.280 nan 0.000 0.559 118 A N 0.724 123.437 122.820 -0.178 0.000 1.933 118 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 118 A C 1.964 179.451 177.584 -0.160 0.000 1.175 118 A CA 1.522 53.460 52.037 -0.165 0.000 0.628 118 A CB -0.102 18.809 19.000 -0.148 0.000 0.814 118 A HN 0.490 nan 8.150 nan 0.000 0.444 119 E N -0.294 119.803 120.200 -0.171 0.000 2.333 119 E HA -0.131 4.219 4.350 -0.000 0.000 0.198 119 E C 1.341 177.850 176.600 -0.152 0.000 1.007 119 E CA 0.988 57.305 56.400 -0.140 0.000 0.845 119 E CB -0.052 29.567 29.700 -0.135 0.000 0.766 119 E HN 0.594 nan 8.360 nan 0.000 0.507 120 K N 0.302 120.539 120.400 -0.271 0.000 2.404 120 K HA 0.063 4.383 4.320 -0.000 0.000 0.194 120 K C 0.079 176.624 176.600 -0.091 0.000 1.023 120 K CA -0.072 56.013 56.287 -0.336 0.000 1.094 120 K CB 0.205 32.122 32.500 -0.971 0.000 0.841 120 K HN -0.032 nan 8.250 nan 0.000 0.523 121 N N 0.674 119.358 118.700 -0.027 0.000 2.738 121 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 121 N C -1.737 173.971 175.510 0.329 0.000 1.047 121 N CA 0.393 53.517 53.050 0.123 0.000 0.707 121 N CB -0.636 38.032 38.487 0.302 0.000 0.937 121 N HN 0.224 nan 8.380 nan 0.000 0.545 122 W N 0.800 122.054 121.300 -0.076 0.000 2.335 122 W HA 0.498 5.157 4.660 -0.001 0.000 0.307 122 W C 0.110 176.586 176.519 -0.071 0.000 1.117 122 W CA -0.483 56.878 57.345 0.028 0.000 1.228 122 W CB -0.109 29.379 29.460 0.046 0.000 1.240 122 W HN 0.026 nan 8.180 nan 0.000 0.468 123 F N 1.360 121.516 119.950 0.343 0.000 2.523 123 F HA 0.494 5.021 4.527 0.000 0.000 0.329 123 F C 0.374 176.316 175.800 0.237 0.000 1.061 123 F CA -1.308 56.868 58.000 0.293 0.000 0.967 123 F CB 0.968 40.105 39.000 0.229 0.000 1.218 123 F HN -0.281 nan 8.300 nan 0.000 0.480 124 V N 1.756 121.932 119.914 0.438 0.000 2.572 124 V HA 0.572 4.692 4.120 -0.000 0.000 0.291 124 V C 0.390 176.716 176.094 0.386 0.000 1.039 124 V CA 0.061 62.510 62.300 0.248 0.000 1.055 124 V CB 0.379 32.176 31.823 -0.044 0.000 0.969 124 V HN 0.881 nan 8.190 nan 0.000 0.482 125 G N 4.162 113.126 108.800 0.273 0.000 2.720 125 G HA2 0.665 4.625 3.960 -0.000 0.000 0.295 125 G HA3 0.665 4.625 3.960 -0.000 0.000 0.295 125 G C -1.732 173.225 174.900 0.096 0.000 1.437 125 G CA -0.759 44.458 45.100 0.195 0.000 0.886 125 G HN 0.572 nan 8.290 nan 0.000 0.509 126 L N 1.171 122.373 121.223 -0.035 0.000 2.362 126 L HA 0.480 4.820 4.340 -0.000 0.000 0.275 126 L C 0.392 177.166 176.870 -0.159 0.000 0.998 126 L CA -0.915 53.867 54.840 -0.096 0.000 0.820 126 L CB 2.266 44.261 42.059 -0.106 0.000 1.270 126 L HN 0.417 nan 8.230 nan 0.000 0.415 127 K N 1.673 121.988 120.400 -0.142 0.000 2.149 127 K HA 0.182 4.502 4.320 -0.000 0.000 0.245 127 K C 0.695 177.219 176.600 -0.127 0.000 1.024 127 K CA -0.451 55.758 56.287 -0.131 0.000 0.899 127 K CB 0.916 33.353 32.500 -0.106 0.000 1.038 127 K HN 0.431 nan 8.250 nan 0.000 0.496 128 K N 1.013 121.362 120.400 -0.084 0.000 2.209 128 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 128 K C 1.272 177.893 176.600 0.036 0.000 1.048 128 K CA 1.648 57.921 56.287 -0.024 0.000 0.940 128 K CB -0.180 32.298 32.500 -0.036 0.000 0.729 128 K HN 0.524 nan 8.250 nan 0.000 0.451 129 N N -0.257 118.418 118.700 -0.042 0.000 2.461 129 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 129 N C 0.972 176.374 175.510 -0.180 0.000 1.134 129 N CA 0.955 53.979 53.050 -0.044 0.000 0.878 129 N CB 0.380 38.840 38.487 -0.044 0.000 0.972 129 N HN 0.214 nan 8.380 nan 0.000 0.456 130 G N -0.663 107.860 108.800 -0.462 0.000 2.176 130 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.253 130 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.253 130 G C 0.064 174.740 174.900 -0.373 0.000 0.979 130 G CA 0.466 45.045 45.100 -0.868 0.000 0.641 130 G HN 0.864 nan 8.290 nan 0.000 0.530 131 S N -0.309 115.261 115.700 -0.216 0.000 2.610 131 S HA 0.589 5.059 4.470 -0.000 0.000 0.273 131 S C 0.970 175.506 174.600 -0.106 0.000 1.274 131 S CA -0.232 57.893 58.200 -0.126 0.000 1.023 131 S CB 1.486 64.635 63.200 -0.085 0.000 0.962 131 S HN 1.640 nan 8.310 nan 0.000 0.523 132 C N 2.306 121.567 119.300 -0.065 0.000 2.601 132 C HA 0.542 5.002 4.460 -0.000 0.000 0.409 132 C C 0.526 175.493 174.990 -0.038 0.000 1.293 132 C CA -1.274 57.722 59.018 -0.036 0.000 2.101 132 C CB -0.559 27.175 27.740 -0.010 0.000 2.639 132 C HN 0.794 nan 8.230 nan 0.000 0.592 133 K N 2.273 122.656 120.400 -0.029 0.000 2.276 133 K HA 0.204 4.524 4.320 -0.000 0.000 0.259 133 K C 0.508 177.078 176.600 -0.049 0.000 1.001 133 K CA 0.349 56.613 56.287 -0.038 0.000 0.927 133 K CB 0.484 32.972 32.500 -0.021 0.000 0.969 133 K HN 0.953 nan 8.250 nan 0.000 0.490 134 R N -0.483 119.961 120.500 -0.095 0.000 2.532 134 R HA 0.371 4.711 4.340 -0.000 0.000 0.295 134 R C 1.161 177.285 176.300 -0.294 0.000 0.968 134 R CA -0.409 55.584 56.100 -0.177 0.000 0.916 134 R CB 0.726 30.914 30.300 -0.188 0.000 1.124 134 R HN 0.595 nan 8.270 nan 0.000 0.463 135 G N 2.815 111.300 108.800 -0.525 0.000 2.649 135 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 135 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 135 G C -0.938 173.404 174.900 -0.929 0.000 1.189 135 G CA 0.752 45.307 45.100 -0.907 0.000 0.777 135 G HN 0.568 nan 8.290 nan 0.000 0.602 136 P HA -0.044 nan 4.420 nan 0.000 0.223 136 P C 1.531 178.807 177.300 -0.040 0.000 1.144 136 P CA 0.865 63.815 63.100 -0.250 0.000 0.783 136 P CB 0.138 31.735 31.700 -0.171 0.000 0.771 137 R N -0.991 119.458 120.500 -0.085 0.000 2.427 137 R HA 0.181 4.521 4.340 -0.000 0.000 0.262 137 R C 0.766 177.101 176.300 0.057 0.000 0.943 137 R CA 0.381 56.485 56.100 0.006 0.000 1.081 137 R CB -0.619 29.661 30.300 -0.034 0.000 1.166 137 R HN 0.273 nan 8.270 nan 0.000 0.534 138 T N -0.539 114.073 114.554 0.096 0.000 2.945 138 T HA 0.531 4.881 4.350 -0.000 0.000 0.286 138 T C -0.095 174.789 174.700 0.307 0.000 1.025 138 T CA -0.587 61.595 62.100 0.137 0.000 1.039 138 T CB 2.057 71.067 68.868 0.235 0.000 1.068 138 T HN 0.377 nan 8.240 nan 0.000 0.497 139 H N -0.057 119.104 119.070 0.151 0.000 3.037 139 H HA 0.261 4.816 4.556 -0.000 0.000 0.336 139 H C -1.879 173.433 175.328 -0.027 0.000 1.323 139 H CA -0.943 55.230 56.048 0.208 0.000 1.159 139 H CB 0.556 30.410 29.762 0.154 0.000 1.882 139 H HN 0.694 nan 8.280 nan 0.000 0.535 140 Y N 1.270 121.618 120.300 0.080 0.000 2.620 140 Y HA 0.310 4.860 4.550 -0.000 0.000 0.330 140 Y C 1.374 177.264 175.900 -0.017 0.000 1.186 140 Y CA 2.656 60.665 58.100 -0.151 0.000 1.467 140 Y CB 0.081 38.582 38.460 0.069 0.000 1.262 140 Y HN 1.082 nan 8.280 nan 0.000 0.550 141 G N 3.584 111.813 108.800 -0.951 0.000 2.316 141 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.203 141 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.203 141 G C 0.035 174.663 174.900 -0.455 0.000 0.999 141 G CA -0.191 44.579 45.100 -0.549 0.000 0.649 141 G HN 0.590 nan 8.290 nan 0.000 0.489 142 Q N 0.543 119.982 119.800 -0.602 0.000 2.340 142 Q HA 0.455 4.795 4.340 -0.000 0.000 0.249 142 Q C 1.122 176.862 176.000 -0.434 0.000 0.957 142 Q CA -0.031 55.468 55.803 -0.507 0.000 0.882 142 Q CB 0.937 29.316 28.738 -0.597 0.000 1.235 142 Q HN 0.361 nan 8.270 nan 0.000 0.439 143 K N 1.097 121.290 120.400 -0.345 0.000 2.148 143 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 143 K C 1.785 178.138 176.600 -0.413 0.000 1.050 143 K CA 1.037 57.105 56.287 -0.365 0.000 0.942 143 K CB -0.037 32.294 32.500 -0.282 0.000 0.724 143 K HN 0.648 nan 8.250 nan 0.000 0.446 144 A N 1.902 124.514 122.820 -0.348 0.000 2.076 144 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 144 A C 2.001 179.370 177.584 -0.358 0.000 1.160 144 A CA 1.260 53.102 52.037 -0.325 0.000 0.653 144 A CB -0.749 18.118 19.000 -0.221 0.000 0.801 144 A HN 0.510 nan 8.150 nan 0.000 0.455 145 I N -3.661 116.702 120.570 -0.346 0.000 3.883 145 I HA 0.350 4.520 4.170 -0.000 0.000 0.326 145 I C -0.300 175.718 176.117 -0.165 0.000 1.283 145 I CA -0.175 61.021 61.300 -0.175 0.000 1.161 145 I CB 0.083 37.907 38.000 -0.294 0.000 1.012 145 I HN -0.028 nan 8.210 nan 0.000 0.421 146 L N 2.135 123.066 121.223 -0.488 0.000 2.255 146 L HA 0.493 4.833 4.340 -0.000 0.000 0.289 146 L C -1.027 175.489 176.870 -0.590 0.000 1.046 146 L CA -0.284 54.247 54.840 -0.515 0.000 0.816 146 L CB 0.721 42.214 42.059 -0.943 0.000 1.197 146 L HN 0.038 nan 8.230 nan 0.000 0.427 147 F N 3.267 123.229 119.950 0.020 0.000 2.538 147 F HA 0.568 5.095 4.527 -0.000 0.000 0.325 147 F C -0.067 175.941 175.800 0.348 0.000 1.066 147 F CA -0.681 57.418 58.000 0.165 0.000 0.946 147 F CB 1.858 41.019 39.000 0.269 0.000 1.199 147 F HN 0.173 nan 8.300 nan 0.000 0.473 148 L N 4.167 125.716 121.223 0.543 0.000 2.298 148 L HA 0.463 4.803 4.340 -0.000 0.000 0.284 148 L C -2.606 174.515 176.870 0.418 0.000 1.013 148 L CA -1.988 53.130 54.840 0.463 0.000 0.824 148 L CB 1.548 43.866 42.059 0.431 0.000 1.221 148 L HN 0.276 nan 8.230 nan 0.000 0.418 149 P HA 0.286 nan 4.420 nan 0.000 0.286 149 P C -1.014 176.407 177.300 0.202 0.000 1.269 149 P CA -0.142 63.115 63.100 0.263 0.000 0.787 149 P CB 0.781 32.625 31.700 0.241 0.000 0.920 150 L N 5.544 126.875 121.223 0.179 0.000 2.353 150 L HA 0.410 4.750 4.340 -0.000 0.000 0.270 150 L C -2.407 174.510 176.870 0.078 0.000 1.003 150 L CA -2.554 52.363 54.840 0.128 0.000 0.862 150 L CB 1.612 43.758 42.059 0.144 0.000 1.221 150 L HN 0.095 nan 8.230 nan 0.000 0.430 151 P HA 0.049 nan 4.420 nan 0.000 0.264 151 P C -0.624 176.685 177.300 0.016 0.000 1.193 151 P CA 0.052 63.174 63.100 0.037 0.000 0.763 151 P CB 0.932 32.655 31.700 0.037 0.000 0.810 152 V N 0.208 120.122 119.914 -0.000 0.000 3.078 152 V HA 0.715 4.835 4.120 -0.000 0.000 0.311 152 V C -0.118 175.963 176.094 -0.021 0.000 1.138 152 V CA -1.196 61.093 62.300 -0.019 0.000 1.007 152 V CB 1.761 33.556 31.823 -0.045 0.000 1.045 152 V HN 0.507 nan 8.190 nan 0.000 0.432 153 S N 1.256 116.940 115.700 -0.025 0.000 2.585 153 S HA 0.400 4.870 4.470 -0.000 0.000 0.273 153 S C 0.397 174.976 174.600 -0.035 0.000 1.339 153 S CA 0.196 58.380 58.200 -0.025 0.000 1.028 153 S CB 1.108 64.293 63.200 -0.024 0.000 0.906 153 S HN 1.580 nan 8.310 nan 0.000 0.528 154 S N 1.517 117.198 115.700 -0.032 0.000 2.560 154 S HA 0.156 4.626 4.470 -0.000 0.000 0.284 154 S C 0.140 174.713 174.600 -0.045 0.000 1.327 154 S CA -0.530 57.647 58.200 -0.039 0.000 1.055 154 S CB -0.469 62.712 63.200 -0.032 0.000 0.868 154 S HN 0.843 nan 8.310 nan 0.000 0.506 155 D N 0.000 120.366 120.400 -0.056 0.000 6.856 155 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 155 D CA 0.000 53.965 54.000 -0.059 0.000 0.868 155 D CB 0.000 40.754 40.800 -0.077 0.000 0.688 155 D HN 0.000 nan 8.370 nan 0.000 0.683