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 2wdl_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.311 177.300 0.018 0.000 1.155 2 P CA 0.000 63.119 63.100 0.032 0.000 0.800 2 P CB 0.000 31.713 31.700 0.021 0.000 0.726 3 L N 0.399 121.637 121.223 0.026 0.000 3.159 3 L HA -0.234 4.106 4.340 -0.000 0.000 0.370 3 L C -0.240 176.620 176.870 -0.017 0.000 1.458 3 L CA 2.862 57.708 54.840 0.009 0.000 3.093 3 L CB -0.897 41.160 42.059 -0.004 0.000 1.152 3 L HN 0.767 nan 8.230 nan 0.000 0.779 4 D N -0.846 119.536 120.400 -0.031 0.000 2.601 4 D HA 0.666 5.306 4.640 -0.000 0.000 0.230 4 D C -0.383 175.884 176.300 -0.054 0.000 1.106 4 D CA 0.135 54.089 54.000 -0.076 0.000 0.873 4 D CB 2.320 43.062 40.800 -0.098 0.000 1.515 4 D HN 0.159 nan 8.370 nan 0.000 0.468 5 V N 0.002 119.862 119.914 -0.090 0.000 3.188 5 V HA 0.622 4.742 4.120 -0.000 0.000 0.305 5 V C 1.634 177.682 176.094 -0.075 0.000 1.232 5 V CA -0.476 61.796 62.300 -0.048 0.000 1.043 5 V CB 0.783 32.618 31.823 0.021 0.000 1.068 5 V HN 0.866 nan 8.190 nan 0.000 0.439 6 A N 0.981 123.781 122.820 -0.033 0.000 1.870 6 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 6 A C 1.863 179.418 177.584 -0.049 0.000 1.286 6 A CA 2.689 54.708 52.037 -0.031 0.000 0.682 6 A CB -0.937 18.058 19.000 -0.008 0.000 0.844 6 A HN 0.820 nan 8.150 nan 0.000 0.460 7 L N -1.067 120.146 121.223 -0.018 0.000 1.990 7 L HA -0.276 4.064 4.340 -0.000 0.000 0.213 7 L C 2.736 179.403 176.870 -0.338 0.000 1.072 7 L CA 2.339 57.160 54.840 -0.031 0.000 0.755 7 L CB -0.769 41.419 42.059 0.215 0.000 0.889 7 L HN 0.556 nan 8.230 nan 0.000 0.432 8 K N -0.432 119.568 120.400 -0.666 0.000 2.077 8 K HA -0.261 4.059 4.320 -0.000 0.000 0.213 8 K C 2.413 178.825 176.600 -0.313 0.000 1.051 8 K CA 1.572 57.263 56.287 -0.993 0.000 0.929 8 K CB -0.014 32.027 32.500 -0.764 0.000 0.715 8 K HN 0.127 nan 8.250 nan 0.000 0.451 9 R N 0.908 121.287 120.500 -0.201 0.000 2.109 9 R HA -0.160 4.180 4.340 -0.000 0.000 0.227 9 R C 2.254 178.566 176.300 0.021 0.000 1.132 9 R CA 1.835 57.885 56.100 -0.084 0.000 0.907 9 R CB -0.832 29.420 30.300 -0.080 0.000 0.825 9 R HN 0.228 nan 8.270 nan 0.000 0.432 10 K N -0.341 120.055 120.400 -0.006 0.000 2.163 10 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 10 K C 2.154 178.781 176.600 0.045 0.000 1.048 10 K CA 2.069 58.367 56.287 0.017 0.000 0.928 10 K CB -0.425 32.088 32.500 0.022 0.000 0.716 10 K HN 0.210 nan 8.250 nan 0.000 0.459 11 Y N 0.100 120.366 120.300 -0.056 0.000 2.070 11 Y HA -0.320 4.230 4.550 -0.000 0.000 0.279 11 Y C 1.833 177.701 175.900 -0.053 0.000 1.134 11 Y CA 2.080 60.148 58.100 -0.054 0.000 1.113 11 Y CB -0.750 37.607 38.460 -0.173 0.000 0.981 11 Y HN 0.081 nan 8.280 nan 0.000 0.487 12 Y N 1.229 121.505 120.300 -0.040 0.000 2.081 12 Y HA -0.249 4.301 4.550 -0.000 0.000 0.280 12 Y C 1.546 177.351 175.900 -0.159 0.000 1.163 12 Y CA 1.899 59.937 58.100 -0.104 0.000 1.135 12 Y CB -0.889 37.573 38.460 0.003 0.000 0.970 12 Y HN 0.371 nan 8.280 nan 0.000 0.498 13 E N 0.679 120.907 120.200 0.046 0.000 2.028 13 E HA 0.248 4.598 4.350 -0.000 0.000 0.275 13 E C 0.130 176.697 176.600 -0.056 0.000 1.171 13 E CA 0.366 56.757 56.400 -0.014 0.000 1.186 13 E CB 0.447 30.148 29.700 0.002 0.000 1.256 13 E HN 0.657 nan 8.360 nan 0.000 0.474 14 E N 0.342 120.476 120.200 -0.111 0.000 2.160 14 E HA -0.199 4.151 4.350 -0.000 0.000 0.286 14 E C 0.731 177.229 176.600 -0.169 0.000 1.074 14 E CA 0.511 56.845 56.400 -0.110 0.000 2.170 14 E CB -0.870 28.790 29.700 -0.066 0.000 2.585 14 E HN 0.095 nan 8.360 nan 0.000 1.154 15 V N 2.489 122.292 119.914 -0.186 0.000 2.439 15 V HA -0.282 3.838 4.120 -0.000 0.000 0.253 15 V C 2.469 178.334 176.094 -0.381 0.000 1.074 15 V CA 2.359 64.527 62.300 -0.221 0.000 1.076 15 V CB -0.806 30.929 31.823 -0.147 0.000 0.664 15 V HN 0.292 nan 8.190 nan 0.000 0.461 16 R N 0.324 120.480 120.500 -0.574 0.000 2.060 16 R HA -0.034 4.306 4.340 -0.000 0.000 0.225 16 R C 0.284 176.429 176.300 -0.259 0.000 1.155 16 R CA 2.043 57.806 56.100 -0.562 0.000 0.930 16 R CB -1.956 27.956 30.300 -0.647 0.000 0.829 16 R HN 0.449 nan 8.270 nan 0.000 0.433 17 P HA -0.130 nan 4.420 nan 0.000 0.218 17 P C 0.925 178.155 177.300 -0.117 0.000 1.149 17 P CA 1.180 64.208 63.100 -0.119 0.000 0.817 17 P CB 0.137 31.779 31.700 -0.096 0.000 0.785 18 E N 0.943 121.058 120.200 -0.142 0.000 2.017 18 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 18 E C 2.245 178.721 176.600 -0.207 0.000 0.997 18 E CA 1.165 57.471 56.400 -0.156 0.000 0.804 18 E CB -1.405 28.208 29.700 -0.144 0.000 0.757 18 E HN 0.107 nan 8.360 nan 0.000 0.448 19 L N 0.387 121.499 121.223 -0.185 0.000 2.151 19 L HA -0.264 4.076 4.340 -0.000 0.000 0.215 19 L C 2.498 179.227 176.870 -0.237 0.000 1.084 19 L CA 1.345 56.059 54.840 -0.210 0.000 0.764 19 L CB -0.632 41.472 42.059 0.075 0.000 0.891 19 L HN 0.277 nan 8.230 nan 0.000 0.435 20 I N -1.172 119.349 120.570 -0.081 0.000 2.110 20 I HA -0.243 3.927 4.170 -0.000 0.000 0.236 20 I C 2.767 178.776 176.117 -0.180 0.000 1.068 20 I CA 0.792 62.052 61.300 -0.067 0.000 1.333 20 I CB -0.582 37.431 38.000 0.021 0.000 1.054 20 I HN 0.246 nan 8.210 nan 0.000 0.402 21 R N 1.757 122.166 120.500 -0.151 0.000 2.204 21 R HA -0.204 4.136 4.340 -0.000 0.000 0.253 21 R C 2.170 178.350 176.300 -0.200 0.000 1.172 21 R CA 1.781 57.794 56.100 -0.145 0.000 0.994 21 R CB -0.426 29.800 30.300 -0.124 0.000 0.874 21 R HN 0.423 nan 8.270 nan 0.000 0.462 22 R N -1.992 118.306 120.500 -0.336 0.000 2.090 22 R HA 0.089 4.429 4.340 -0.000 0.000 0.219 22 R C 2.050 178.105 176.300 -0.409 0.000 1.100 22 R CA 1.281 57.107 56.100 -0.457 0.000 0.991 22 R CB 0.001 29.860 30.300 -0.736 0.000 0.893 22 R HN 0.236 nan 8.270 nan 0.000 0.443 23 F N -0.337 119.422 119.950 -0.319 0.000 2.717 23 F HA 0.319 4.846 4.527 -0.000 0.000 0.297 23 F C 0.802 176.333 175.800 -0.448 0.000 1.113 23 F CA -0.121 57.622 58.000 -0.428 0.000 1.319 23 F CB 0.931 39.527 39.000 -0.673 0.000 1.097 23 F HN 0.102 nan 8.300 nan 0.000 0.595 24 G N 1.412 110.050 108.800 -0.271 0.000 3.038 24 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.241 24 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.241 24 G C -1.172 173.650 174.900 -0.130 0.000 0.968 24 G CA -0.682 44.328 45.100 -0.151 0.000 0.949 24 G HN 0.156 nan 8.290 nan 0.000 0.394 25 Y N 0.841 121.175 120.300 0.056 0.000 2.587 25 Y HA 0.646 5.196 4.550 -0.000 0.000 0.337 25 Y C 1.157 177.078 175.900 0.035 0.000 1.065 25 Y CA -1.126 57.007 58.100 0.055 0.000 1.126 25 Y CB 1.495 39.988 38.460 0.055 0.000 1.279 25 Y HN 0.431 nan 8.280 nan 0.000 0.489 26 Q N -0.014 119.927 119.800 0.235 0.000 2.490 26 Q HA 0.146 4.486 4.340 -0.000 0.000 0.190 26 Q C -0.115 175.951 176.000 0.109 0.000 0.969 26 Q CA 0.228 56.112 55.803 0.136 0.000 0.844 26 Q CB -0.407 28.400 28.738 0.114 0.000 1.050 26 Q HN 0.584 nan 8.270 nan 0.000 0.601 27 N N 1.704 120.471 118.700 0.112 0.000 2.492 27 N HA 0.016 4.756 4.740 -0.000 0.000 0.260 27 N C 0.928 176.447 175.510 0.015 0.000 1.215 27 N CA 0.129 53.251 53.050 0.121 0.000 0.923 27 N CB 1.461 40.086 38.487 0.230 0.000 1.092 27 N HN -0.033 nan 8.380 nan 0.000 0.448 28 V N 0.918 120.762 119.914 -0.118 0.000 3.444 28 V HA -0.072 4.048 4.120 -0.000 0.000 0.271 28 V C 0.783 176.553 176.094 -0.540 0.000 1.188 28 V CA 0.850 62.937 62.300 -0.354 0.000 1.168 28 V CB -1.019 30.521 31.823 -0.472 0.000 0.810 28 V HN 0.697 nan 8.190 nan 0.000 0.500 29 W N -0.403 120.875 121.300 -0.038 0.000 2.915 29 W HA 0.288 4.948 4.660 -0.000 0.000 0.276 29 W C 2.145 178.603 176.519 -0.102 0.000 1.215 29 W CA -0.159 57.160 57.345 -0.043 0.000 1.514 29 W CB 0.175 29.625 29.460 -0.017 0.000 1.017 29 W HN 0.115 nan 8.180 nan 0.000 0.598 30 E N 0.784 121.012 120.200 0.046 0.000 2.268 30 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 30 E C 0.777 177.089 176.600 -0.480 0.000 0.995 30 E CA 0.285 56.612 56.400 -0.121 0.000 0.836 30 E CB 0.203 29.865 29.700 -0.064 0.000 0.763 30 E HN -0.111 nan 8.360 nan 0.000 0.491 31 V N 2.048 121.677 119.914 -0.474 0.000 2.686 31 V HA 0.143 4.263 4.120 -0.000 0.000 0.295 31 V C -2.309 173.642 176.094 -0.237 0.000 1.055 31 V CA -1.963 59.978 62.300 -0.597 0.000 1.050 31 V CB 1.218 32.874 31.823 -0.279 0.000 0.984 31 V HN 0.073 nan 8.190 nan 0.000 0.482 32 P HA 0.410 nan 4.420 nan 0.000 0.272 32 P C -0.891 176.509 177.300 0.167 0.000 1.223 32 P CA -0.068 63.065 63.100 0.054 0.000 0.784 32 P CB 0.757 32.537 31.700 0.134 0.000 0.923 33 R N 0.777 121.355 120.500 0.130 0.000 3.444 33 R HA 0.653 4.993 4.340 -0.000 0.000 0.255 33 R C -1.029 175.276 176.300 0.007 0.000 1.246 33 R CA -0.785 55.361 56.100 0.077 0.000 0.990 33 R CB 0.483 30.801 30.300 0.030 0.000 1.503 33 R HN 0.238 nan 8.270 nan 0.000 0.449 34 L N 1.513 122.681 121.223 -0.091 0.000 2.406 34 L HA 0.386 4.726 4.340 -0.000 0.000 0.270 34 L C 0.460 177.250 176.870 -0.133 0.000 0.982 34 L CA -0.350 54.395 54.840 -0.159 0.000 0.843 34 L CB 1.962 43.775 42.059 -0.409 0.000 1.225 34 L HN 0.673 nan 8.230 nan 0.000 0.412 35 E N 2.712 122.871 120.200 -0.068 0.000 2.006 35 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 35 E C 0.084 176.636 176.600 -0.080 0.000 0.993 35 E CA 1.468 57.840 56.400 -0.047 0.000 0.808 35 E CB 0.419 30.108 29.700 -0.017 0.000 0.764 35 E HN 0.614 nan 8.360 nan 0.000 0.449 36 K N -1.947 118.403 120.400 -0.082 0.000 2.499 36 K HA 0.562 4.882 4.320 -0.000 0.000 0.284 36 K C -1.339 175.211 176.600 -0.083 0.000 1.039 36 K CA -0.822 55.409 56.287 -0.093 0.000 0.873 36 K CB 1.917 34.379 32.500 -0.063 0.000 1.545 36 K HN -0.137 nan 8.250 nan 0.000 0.402 37 V N 1.353 121.215 119.914 -0.086 0.000 2.624 37 V HA 0.250 4.370 4.120 -0.000 0.000 0.294 37 V C -1.455 174.577 176.094 -0.104 0.000 1.077 37 V CA -0.789 61.470 62.300 -0.069 0.000 0.905 37 V CB 1.818 33.603 31.823 -0.062 0.000 1.025 37 V HN 0.562 nan 8.190 nan 0.000 0.440 38 V N 6.443 126.312 119.914 -0.074 0.000 2.311 38 V HA 0.469 4.589 4.120 -0.000 0.000 0.275 38 V C -0.023 176.023 176.094 -0.080 0.000 1.022 38 V CA -0.484 61.767 62.300 -0.082 0.000 0.830 38 V CB 1.383 33.172 31.823 -0.056 0.000 1.012 38 V HN 0.758 nan 8.190 nan 0.000 0.452 39 I N 4.684 125.185 120.570 -0.115 0.000 2.396 39 I HA 0.572 4.742 4.170 -0.000 0.000 0.292 39 I C -0.302 175.771 176.117 -0.074 0.000 0.999 39 I CA 0.495 61.742 61.300 -0.089 0.000 1.310 39 I CB 1.040 38.960 38.000 -0.132 0.000 1.404 39 I HN 0.654 nan 8.210 nan 0.000 0.496 40 N N 5.291 123.958 118.700 -0.055 0.000 2.277 40 N HA 0.407 5.147 4.740 -0.000 0.000 0.286 40 N C -1.773 173.706 175.510 -0.052 0.000 1.140 40 N CA -0.524 52.493 53.050 -0.054 0.000 0.799 40 N CB 2.172 40.630 38.487 -0.049 0.000 1.596 40 N HN 0.790 nan 8.380 nan 0.000 0.473 41 Q N 0.587 120.355 119.800 -0.055 0.000 2.340 41 Q HA 0.412 4.752 4.340 -0.000 0.000 0.268 41 Q C 0.745 176.712 176.000 -0.056 0.000 1.031 41 Q CA -0.921 54.848 55.803 -0.056 0.000 0.804 41 Q CB 2.118 30.819 28.738 -0.061 0.000 1.286 41 Q HN 0.831 nan 8.270 nan 0.000 0.448 42 G N 2.058 110.822 108.800 -0.060 0.000 2.496 42 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.214 42 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.214 42 G C 0.667 175.525 174.900 -0.070 0.000 1.234 42 G CA 0.610 45.669 45.100 -0.069 0.000 0.807 42 G HN 0.506 nan 8.290 nan 0.000 0.543 43 L N -0.726 120.456 121.223 -0.068 0.000 4.354 43 L HA -0.184 4.156 4.340 -0.000 0.000 0.053 43 L C 1.769 178.596 176.870 -0.072 0.000 3.971 43 L CA 2.593 57.395 54.840 -0.063 0.000 0.948 43 L CB -2.169 39.858 42.059 -0.054 0.000 3.357 43 L HN 1.883 nan 8.230 nan 0.000 0.984 44 G N 1.119 109.875 108.800 -0.073 0.000 2.248 44 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.252 44 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.252 44 G C 0.028 174.898 174.900 -0.051 0.000 1.085 44 G CA 0.487 45.539 45.100 -0.080 0.000 0.845 44 G HN 0.580 nan 8.290 nan 0.000 0.494 45 E N -0.571 119.605 120.200 -0.039 0.000 2.731 45 E HA 0.608 4.958 4.350 -0.000 0.000 0.248 45 E C 0.399 176.987 176.600 -0.021 0.000 1.084 45 E CA 0.148 56.531 56.400 -0.028 0.000 0.776 45 E CB 0.843 30.525 29.700 -0.031 0.000 1.404 45 E HN 0.947 nan 8.360 nan 0.000 0.395 46 A N 2.512 125.324 122.820 -0.013 0.000 2.622 46 A HA 0.156 4.476 4.320 -0.000 0.000 0.283 46 A C 0.978 178.560 177.584 -0.004 0.000 0.998 46 A CA -0.309 51.723 52.037 -0.009 0.000 0.985 46 A CB 0.398 19.394 19.000 -0.007 0.000 1.236 46 A HN 0.072 nan 8.150 nan 0.000 0.559 47 K N 1.074 121.472 120.400 -0.003 0.000 2.867 47 K HA 0.227 4.547 4.320 -0.000 0.000 0.318 47 K C 0.178 176.777 176.600 -0.001 0.000 1.081 47 K CA 0.462 56.749 56.287 0.001 0.000 1.275 47 K CB -0.533 31.968 32.500 0.002 0.000 1.472 47 K HN 0.464 nan 8.250 nan 0.000 0.514 48 E N -0.166 120.033 120.200 -0.001 0.000 2.302 48 E HA 0.193 4.543 4.350 -0.000 0.000 0.255 48 E C -0.023 176.574 176.600 -0.005 0.000 1.099 48 E CA -0.119 56.280 56.400 -0.003 0.000 0.929 48 E CB 0.726 30.425 29.700 -0.001 0.000 1.203 48 E HN 0.523 nan 8.360 nan 0.000 0.459 49 D N -0.733 119.664 120.400 -0.005 0.000 4.107 49 D HA -0.234 4.406 4.640 -0.000 0.000 0.191 49 D C -0.954 175.341 176.300 -0.008 0.000 0.972 49 D CA 1.988 55.984 54.000 -0.006 0.000 2.275 49 D CB -1.101 39.694 40.800 -0.008 0.000 1.156 49 D HN 0.618 nan 8.370 nan 0.000 0.442 50 A N -0.804 122.010 122.820 -0.009 0.000 2.893 50 A HA 0.520 4.840 4.320 -0.000 0.000 0.298 50 A C -0.338 177.239 177.584 -0.012 0.000 1.227 50 A CA -0.380 51.651 52.037 -0.010 0.000 0.845 50 A CB 0.762 19.755 19.000 -0.011 0.000 1.430 50 A HN 0.198 nan 8.150 nan 0.000 0.493 51 R N 1.578 122.071 120.500 -0.011 0.000 2.858 51 R HA 0.078 4.418 4.340 -0.000 0.000 0.228 51 R C 0.389 176.680 176.300 -0.014 0.000 1.471 51 R CA -0.225 55.867 56.100 -0.013 0.000 1.342 51 R CB -0.611 29.683 30.300 -0.011 0.000 1.152 51 R HN 0.627 nan 8.270 nan 0.000 0.521 52 I N 1.571 122.132 120.570 -0.014 0.000 2.528 52 I HA 0.006 4.176 4.170 -0.000 0.000 0.276 52 I C 0.328 176.435 176.117 -0.017 0.000 1.056 52 I CA -0.269 61.022 61.300 -0.014 0.000 1.858 52 I CB -0.523 37.470 38.000 -0.013 0.000 1.448 52 I HN -0.099 nan 8.210 nan 0.000 0.776 53 L N 3.367 124.578 121.223 -0.020 0.000 2.422 53 L HA 0.199 4.539 4.340 -0.000 0.000 0.256 53 L C 1.262 178.117 176.870 -0.025 0.000 1.202 53 L CA 0.449 55.275 54.840 -0.024 0.000 1.119 53 L CB 0.164 42.207 42.059 -0.027 0.000 1.383 53 L HN 0.330 nan 8.230 nan 0.000 0.411 54 E N 0.117 120.304 120.200 -0.022 0.000 2.473 54 E HA 0.017 4.367 4.350 -0.000 0.000 0.204 54 E C 1.545 178.130 176.600 -0.024 0.000 0.994 54 E CA -0.100 56.287 56.400 -0.022 0.000 0.945 54 E CB 0.650 30.340 29.700 -0.017 0.000 0.990 54 E HN 0.199 nan 8.360 nan 0.000 0.493 55 K N 1.209 121.594 120.400 -0.026 0.000 2.280 55 K HA 0.009 4.329 4.320 -0.000 0.000 0.202 55 K C 1.555 178.133 176.600 -0.036 0.000 1.047 55 K CA 0.901 57.171 56.287 -0.029 0.000 0.942 55 K CB 0.090 32.572 32.500 -0.031 0.000 0.739 55 K HN 0.111 nan 8.250 nan 0.000 0.457 56 A N -0.028 122.769 122.820 -0.039 0.000 1.909 56 A HA 0.221 4.541 4.320 -0.000 0.000 0.209 56 A C 2.286 179.842 177.584 -0.048 0.000 1.247 56 A CA 1.058 53.066 52.037 -0.048 0.000 0.660 56 A CB -0.646 18.324 19.000 -0.049 0.000 0.910 56 A HN 0.222 nan 8.150 nan 0.000 0.465 57 A N 0.811 123.608 122.820 -0.039 0.000 1.849 57 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 57 A C 2.119 179.685 177.584 -0.031 0.000 1.202 57 A CA 2.398 54.413 52.037 -0.036 0.000 0.629 57 A CB -0.932 18.051 19.000 -0.029 0.000 0.834 57 A HN 0.662 nan 8.150 nan 0.000 0.447 58 Q N -0.069 119.716 119.800 -0.024 0.000 2.437 58 Q HA -0.058 4.282 4.340 -0.000 0.000 0.210 58 Q C 1.534 177.524 176.000 -0.017 0.000 0.972 58 Q CA 1.750 57.543 55.803 -0.016 0.000 0.903 58 Q CB -0.465 28.267 28.738 -0.011 0.000 0.967 58 Q HN 0.829 nan 8.270 nan 0.000 0.486 59 E N 0.125 120.309 120.200 -0.028 0.000 2.112 59 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 59 E C 1.694 178.268 176.600 -0.045 0.000 0.979 59 E CA 0.513 56.893 56.400 -0.033 0.000 0.814 59 E CB -0.031 29.642 29.700 -0.046 0.000 0.762 59 E HN 0.407 nan 8.360 nan 0.000 0.460 60 L N 1.273 122.462 121.223 -0.056 0.000 2.017 60 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 60 L C 2.381 179.233 176.870 -0.029 0.000 1.073 60 L CA 2.216 57.014 54.840 -0.070 0.000 0.745 60 L CB -1.470 40.547 42.059 -0.070 0.000 0.894 60 L HN 0.222 nan 8.230 nan 0.000 0.432 61 A N -0.166 122.644 122.820 -0.016 0.000 1.917 61 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 61 A C 2.165 179.769 177.584 0.034 0.000 1.182 61 A CA 1.847 53.887 52.037 0.005 0.000 0.633 61 A CB -0.687 18.314 19.000 0.001 0.000 0.819 61 A HN 0.446 nan 8.150 nan 0.000 0.448 62 L N -0.306 120.937 121.223 0.032 0.000 2.012 62 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 62 L C 2.476 179.409 176.870 0.104 0.000 1.073 62 L CA 2.294 57.167 54.840 0.055 0.000 0.748 62 L CB -0.971 41.113 42.059 0.042 0.000 0.891 62 L HN 0.681 nan 8.230 nan 0.000 0.431 63 I N -4.350 116.296 120.570 0.127 0.000 2.333 63 I HA -0.099 4.071 4.170 -0.000 0.000 0.246 63 I C 2.431 178.763 176.117 0.359 0.000 1.106 63 I CA 1.684 63.150 61.300 0.276 0.000 1.411 63 I CB -1.449 36.723 38.000 0.288 0.000 1.082 63 I HN 0.143 nan 8.210 nan 0.000 0.420 64 T N -0.492 114.193 114.554 0.217 0.000 2.735 64 T HA 0.292 4.642 4.350 -0.000 0.000 0.256 64 T C 1.672 176.447 174.700 0.124 0.000 1.042 64 T CA 2.194 64.380 62.100 0.142 0.000 1.147 64 T CB -0.658 68.196 68.868 -0.022 0.000 0.865 64 T HN 0.773 nan 8.240 nan 0.000 0.421 65 G N 0.230 109.080 108.800 0.083 0.000 2.436 65 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.204 65 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.204 65 G C 0.168 175.089 174.900 0.035 0.000 1.026 65 G CA 0.080 45.221 45.100 0.069 0.000 0.658 65 G HN 0.637 nan 8.290 nan 0.000 0.499 66 Q N 0.665 120.474 119.800 0.015 0.000 2.312 66 Q HA 0.553 4.893 4.340 -0.000 0.000 0.236 66 Q C -0.482 175.513 176.000 -0.009 0.000 0.965 66 Q CA -0.342 55.460 55.803 -0.002 0.000 0.894 66 Q CB 0.697 29.422 28.738 -0.021 0.000 1.225 66 Q HN 0.198 nan 8.270 nan 0.000 0.478 67 K N 2.109 122.503 120.400 -0.010 0.000 2.297 67 K HA 0.292 4.612 4.320 -0.000 0.000 0.286 67 K C -2.362 174.224 176.600 -0.022 0.000 1.053 67 K CA -1.293 54.986 56.287 -0.013 0.000 0.940 67 K CB 0.164 32.659 32.500 -0.008 0.000 1.019 67 K HN 0.272 nan 8.250 nan 0.000 0.475 68 P HA 0.280 nan 4.420 nan 0.000 0.276 68 P C -1.029 176.254 177.300 -0.029 0.000 1.261 68 P CA -0.620 62.459 63.100 -0.034 0.000 0.800 68 P CB 0.985 32.662 31.700 -0.038 0.000 1.066 69 A N 0.277 123.077 122.820 -0.032 0.000 2.309 69 A HA 0.678 4.998 4.320 -0.000 0.000 0.317 69 A C -0.703 176.864 177.584 -0.028 0.000 1.134 69 A CA -0.538 51.483 52.037 -0.027 0.000 0.866 69 A CB 1.086 20.069 19.000 -0.027 0.000 1.329 69 A HN 0.402 nan 8.150 nan 0.000 0.477 70 V N -0.761 119.139 119.914 -0.024 0.000 2.383 70 V HA 0.470 4.590 4.120 -0.000 0.000 0.264 70 V C 0.055 176.136 176.094 -0.021 0.000 1.001 70 V CA 0.031 62.318 62.300 -0.023 0.000 0.828 70 V CB -0.337 31.474 31.823 -0.020 0.000 1.069 70 V HN 1.039 nan 8.190 nan 0.000 0.451 71 T N 2.062 116.602 114.554 -0.023 0.000 2.765 71 T HA 0.342 4.692 4.350 -0.000 0.000 0.284 71 T C 0.390 175.080 174.700 -0.016 0.000 0.946 71 T CA -0.140 61.948 62.100 -0.020 0.000 1.185 71 T CB 0.156 69.010 68.868 -0.022 0.000 0.887 71 T HN 0.783 nan 8.240 nan 0.000 0.532 72 R N 2.088 122.582 120.500 -0.011 0.000 2.583 72 R HA 0.608 4.948 4.340 -0.000 0.000 0.268 72 R C 0.827 177.126 176.300 -0.002 0.000 1.101 72 R CA -0.771 55.325 56.100 -0.007 0.000 1.180 72 R CB 0.530 30.827 30.300 -0.004 0.000 1.128 72 R HN 0.852 nan 8.270 nan 0.000 0.568 73 A N 1.200 124.023 122.820 0.005 0.000 2.483 73 A HA 0.046 4.366 4.320 -0.000 0.000 0.238 73 A C 0.481 178.073 177.584 0.015 0.000 1.070 73 A CA 0.217 52.263 52.037 0.015 0.000 0.770 73 A CB 0.363 19.380 19.000 0.028 0.000 1.008 73 A HN 0.777 nan 8.150 nan 0.000 0.497 74 K N 1.278 121.689 120.400 0.019 0.000 2.172 74 K HA 0.094 4.414 4.320 -0.000 0.000 0.203 74 K C 1.003 177.614 176.600 0.018 0.000 1.040 74 K CA 0.588 56.884 56.287 0.015 0.000 0.974 74 K CB 0.127 32.635 32.500 0.013 0.000 0.857 74 K HN 0.668 nan 8.250 nan 0.000 0.464 75 K N 0.926 121.342 120.400 0.028 0.000 2.642 75 K HA 0.218 4.538 4.320 -0.000 0.000 0.273 75 K C -0.771 175.848 176.600 0.032 0.000 1.029 75 K CA -0.532 55.770 56.287 0.025 0.000 1.071 75 K CB 1.403 33.920 32.500 0.028 0.000 1.451 75 K HN 0.050 nan 8.250 nan 0.000 0.559 76 S N 0.786 116.500 115.700 0.023 0.000 2.614 76 S HA 0.532 5.002 4.470 -0.000 0.000 0.275 76 S C -0.961 173.637 174.600 -0.004 0.000 1.161 76 S CA -1.005 57.209 58.200 0.023 0.000 0.969 76 S CB 0.898 64.104 63.200 0.009 0.000 1.059 76 S HN 0.324 nan 8.310 nan 0.000 0.482 77 I N 2.558 123.128 120.570 -0.001 0.000 2.498 77 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 77 I C 1.241 177.269 176.117 -0.149 0.000 1.032 77 I CA -0.613 60.604 61.300 -0.138 0.000 1.073 77 I CB 1.716 39.503 38.000 -0.355 0.000 1.251 77 I HN 0.837 nan 8.210 nan 0.000 0.426 78 S N 4.239 119.837 115.700 -0.169 0.000 2.377 78 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 78 S C 1.484 175.987 174.600 -0.162 0.000 1.030 78 S CA 1.519 59.649 58.200 -0.117 0.000 0.970 78 S CB -0.119 63.027 63.200 -0.090 0.000 0.830 78 S HN 0.732 nan 8.310 nan 0.000 0.473 79 N N 0.599 119.116 118.700 -0.305 0.000 2.133 79 N HA -0.139 4.601 4.740 -0.000 0.000 0.193 79 N C -0.023 175.383 175.510 -0.173 0.000 1.012 79 N CA 1.685 54.550 53.050 -0.308 0.000 0.871 79 N CB -0.173 38.028 38.487 -0.478 0.000 1.011 79 N HN 0.576 nan 8.380 nan 0.000 0.435 80 F N -0.832 119.114 119.950 -0.007 0.000 2.686 80 F HA 0.553 5.080 4.527 -0.000 0.000 0.365 80 F C 0.514 176.310 175.800 -0.008 0.000 1.196 80 F CA -1.413 56.583 58.000 -0.007 0.000 1.198 80 F CB -0.095 38.901 39.000 -0.008 0.000 1.454 80 F HN -0.238 nan 8.300 nan 0.000 0.539 81 K N 0.969 121.465 120.400 0.161 0.000 2.449 81 K HA -0.283 4.037 4.320 -0.000 0.000 0.110 81 K C 0.255 176.923 176.600 0.113 0.000 1.308 81 K CA 1.369 57.717 56.287 0.101 0.000 0.716 81 K CB -0.449 32.097 32.500 0.077 0.000 0.474 81 K HN 0.756 nan 8.250 nan 0.000 1.048 82 L N 1.061 122.332 121.223 0.079 0.000 4.459 82 L HA -0.307 4.033 4.340 -0.000 0.000 0.554 82 L C 0.409 177.328 176.870 0.082 0.000 1.098 82 L CA 1.009 55.888 54.840 0.065 0.000 0.521 82 L CB -0.204 41.885 42.059 0.049 0.000 0.599 82 L HN 0.671 nan 8.230 nan 0.000 1.090 83 R N 2.256 122.787 120.500 0.051 0.000 3.014 83 R HA 0.659 4.999 4.340 -0.000 0.000 0.262 83 R C 0.047 176.364 176.300 0.028 0.000 1.066 83 R CA -0.387 55.742 56.100 0.048 0.000 0.939 83 R CB 0.299 30.620 30.300 0.035 0.000 1.372 83 R HN 0.418 nan 8.270 nan 0.000 0.431 84 K N -1.710 118.704 120.400 0.023 0.000 10.669 84 K HA -0.240 4.080 4.320 -0.000 0.000 0.523 84 K C 0.765 177.372 176.600 0.012 0.000 0.380 84 K CA 1.911 58.206 56.287 0.014 0.000 1.946 84 K CB -1.879 30.626 32.500 0.009 0.000 0.755 84 K HN 0.872 nan 8.250 nan 0.000 1.190 85 G N -1.816 106.991 108.800 0.011 0.000 3.508 85 G HA2 0.380 4.340 3.960 -0.000 0.000 0.172 85 G HA3 0.380 4.340 3.960 -0.000 0.000 0.172 85 G C 0.595 175.498 174.900 0.006 0.000 1.231 85 G CA 0.229 45.334 45.100 0.008 0.000 1.218 85 G HN 0.144 nan 8.290 nan 0.000 0.709 86 M N 0.862 120.463 119.600 0.002 0.000 3.085 86 M HA -0.268 4.212 4.480 -0.000 0.000 0.272 86 M C -0.556 175.743 176.300 -0.002 0.000 0.825 86 M CA 3.041 58.340 55.300 -0.001 0.000 0.945 86 M CB -2.276 30.323 32.600 -0.001 0.000 1.513 86 M HN 0.320 nan 8.290 nan 0.000 0.507 87 P HA -0.217 nan 4.420 nan 0.000 0.287 87 P C -0.262 177.032 177.300 -0.009 0.000 1.711 87 P CA 1.358 64.458 63.100 -0.000 0.000 1.581 87 P CB 0.026 31.732 31.700 0.009 0.000 0.483 88 I N -1.403 119.158 120.570 -0.014 0.000 2.750 88 I HA 0.692 4.862 4.170 -0.000 0.000 0.308 88 I C 0.455 176.555 176.117 -0.029 0.000 1.016 88 I CA 0.308 61.593 61.300 -0.025 0.000 1.098 88 I CB 1.250 39.230 38.000 -0.033 0.000 1.279 88 I HN 0.565 nan 8.210 nan 0.000 0.454 89 G N 5.082 113.862 108.800 -0.034 0.000 2.693 89 G HA2 0.229 4.189 3.960 -0.000 0.000 0.290 89 G HA3 0.229 4.189 3.960 -0.000 0.000 0.290 89 G C -1.983 172.896 174.900 -0.035 0.000 1.378 89 G CA -0.855 44.223 45.100 -0.037 0.000 1.120 89 G HN 0.630 nan 8.290 nan 0.000 0.609 90 L N 3.115 124.313 121.223 -0.041 0.000 2.381 90 L HA 0.947 5.287 4.340 -0.000 0.000 0.274 90 L C -0.056 176.785 176.870 -0.048 0.000 0.988 90 L CA -1.042 53.772 54.840 -0.042 0.000 0.824 90 L CB 1.488 43.521 42.059 -0.044 0.000 1.263 90 L HN 0.751 nan 8.230 nan 0.000 0.410 91 R N 4.191 124.663 120.500 -0.046 0.000 2.836 91 R HA 0.778 5.118 4.340 -0.000 0.000 0.269 91 R C -2.368 173.898 176.300 -0.057 0.000 1.010 91 R CA -0.572 55.497 56.100 -0.053 0.000 0.930 91 R CB 2.182 32.454 30.300 -0.047 0.000 1.218 91 R HN 0.421 nan 8.270 nan 0.000 0.473 92 V N 1.343 121.215 119.914 -0.071 0.000 2.752 92 V HA 0.426 4.546 4.120 -0.000 0.000 0.302 92 V C -1.282 174.758 176.094 -0.091 0.000 1.133 92 V CA -0.329 61.925 62.300 -0.077 0.000 0.919 92 V CB 2.519 34.288 31.823 -0.090 0.000 1.026 92 V HN 0.896 nan 8.190 nan 0.000 0.429 93 T N 8.203 122.713 114.554 -0.073 0.000 2.743 93 T HA 0.573 4.923 4.350 -0.000 0.000 0.293 93 T C -0.363 174.288 174.700 -0.082 0.000 0.945 93 T CA -0.024 62.032 62.100 -0.073 0.000 1.030 93 T CB 0.492 69.330 68.868 -0.051 0.000 0.912 93 T HN 0.500 nan 8.240 nan 0.000 0.483 94 L N 4.891 126.050 121.223 -0.106 0.000 2.298 94 L HA 0.565 4.905 4.340 -0.000 0.000 0.284 94 L C 0.421 177.235 176.870 -0.093 0.000 1.013 94 L CA -0.676 54.099 54.840 -0.107 0.000 0.824 94 L CB 1.212 43.167 42.059 -0.173 0.000 1.221 94 L HN 0.405 nan 8.230 nan 0.000 0.418 95 R N 3.113 123.576 120.500 -0.061 0.000 2.854 95 R HA 0.664 5.003 4.340 -0.000 0.000 0.271 95 R C -0.052 176.229 176.300 -0.031 0.000 0.996 95 R CA -0.916 55.148 56.100 -0.060 0.000 0.961 95 R CB 2.168 32.450 30.300 -0.030 0.000 1.182 95 R HN 0.566 nan 8.270 nan 0.000 0.479 96 R N 0.415 120.891 120.500 -0.040 0.000 3.750 96 R HA -0.321 4.019 4.340 -0.000 0.000 0.495 96 R C 0.692 177.094 176.300 0.170 0.000 0.241 96 R CA 1.697 57.844 56.100 0.079 0.000 1.551 96 R CB -1.457 28.915 30.300 0.120 0.000 0.956 96 R HN 0.818 nan 8.270 nan 0.000 0.584 97 D N 1.251 121.791 120.400 0.233 0.000 2.380 97 D HA -0.212 4.428 4.640 -0.000 0.000 0.198 97 D C 1.873 178.294 176.300 0.202 0.000 1.027 97 D CA 1.991 56.138 54.000 0.245 0.000 0.880 97 D CB -0.364 40.528 40.800 0.152 0.000 1.064 97 D HN 0.336 nan 8.370 nan 0.000 0.465 98 R N 0.295 120.871 120.500 0.127 0.000 2.198 98 R HA -0.204 4.136 4.340 -0.000 0.000 0.258 98 R C 2.203 178.576 176.300 0.122 0.000 1.173 98 R CA 1.031 57.195 56.100 0.107 0.000 0.991 98 R CB -0.886 29.446 30.300 0.053 0.000 0.879 98 R HN 0.453 nan 8.270 nan 0.000 0.460 99 M N -0.871 118.771 119.600 0.070 0.000 2.102 99 M HA -0.110 4.370 4.480 -0.000 0.000 0.259 99 M C 1.813 178.187 176.300 0.123 0.000 1.083 99 M CA 1.516 56.822 55.300 0.011 0.000 1.141 99 M CB -0.308 32.180 32.600 -0.186 0.000 1.318 99 M HN 0.050 nan 8.290 nan 0.000 0.421 100 W N 1.022 122.403 121.300 0.136 0.000 2.292 100 W HA -0.335 4.325 4.660 -0.000 0.000 0.330 100 W C 2.380 178.979 176.519 0.133 0.000 1.264 100 W CA 1.246 58.667 57.345 0.127 0.000 1.235 100 W CB -0.788 28.725 29.460 0.088 0.000 1.164 100 W HN 0.316 nan 8.180 nan 0.000 0.461 101 I N 0.542 121.345 120.570 0.388 0.000 2.103 101 I HA -0.407 3.763 4.170 -0.000 0.000 0.241 101 I C 2.278 178.519 176.117 0.206 0.000 1.036 101 I CA 2.480 63.926 61.300 0.243 0.000 1.300 101 I CB -1.474 36.646 38.000 0.199 0.000 1.010 101 I HN 0.145 nan 8.210 nan 0.000 0.406 102 F N 1.413 121.427 119.950 0.107 0.000 2.043 102 F HA -0.277 4.250 4.527 -0.000 0.000 0.297 102 F C 2.365 178.192 175.800 0.045 0.000 1.121 102 F CA 2.234 60.281 58.000 0.077 0.000 1.199 102 F CB -0.722 38.331 39.000 0.087 0.000 0.968 102 F HN 0.096 nan 8.300 nan 0.000 0.478 103 L N 0.413 121.706 121.223 0.117 0.000 1.971 103 L HA -0.298 4.042 4.340 -0.000 0.000 0.215 103 L C 2.612 179.392 176.870 -0.149 0.000 1.072 103 L CA 2.131 56.961 54.840 -0.017 0.000 0.758 103 L CB -1.140 41.067 42.059 0.247 0.000 0.889 103 L HN 0.350 nan 8.230 nan 0.000 0.433 104 E N 0.737 120.946 120.200 0.015 0.000 2.055 104 E HA -0.369 3.981 4.350 -0.000 0.000 0.209 104 E C 2.227 178.737 176.600 -0.150 0.000 1.036 104 E CA 2.326 58.716 56.400 -0.016 0.000 0.849 104 E CB -0.159 29.576 29.700 0.059 0.000 0.767 104 E HN 0.304 nan 8.360 nan 0.000 0.461 105 K N 0.080 120.372 120.400 -0.180 0.000 2.015 105 K HA -0.258 4.062 4.320 -0.000 0.000 0.216 105 K C 2.418 178.774 176.600 -0.407 0.000 1.052 105 K CA 1.853 57.989 56.287 -0.252 0.000 0.937 105 K CB -0.451 31.906 32.500 -0.238 0.000 0.719 105 K HN 0.230 nan 8.250 nan 0.000 0.446 106 L N 1.678 122.520 121.223 -0.635 0.000 1.951 106 L HA -0.221 4.119 4.340 -0.000 0.000 0.222 106 L C 2.092 178.682 176.870 -0.468 0.000 1.078 106 L CA 1.870 56.275 54.840 -0.726 0.000 0.778 106 L CB -0.700 40.863 42.059 -0.827 0.000 0.893 106 L HN 0.310 nan 8.230 nan 0.000 0.436 107 L N -0.281 120.696 121.223 -0.411 0.000 2.447 107 L HA -0.192 4.148 4.340 -0.000 0.000 0.225 107 L C 1.625 178.333 176.870 -0.270 0.000 1.148 107 L CA 1.200 55.820 54.840 -0.368 0.000 0.808 107 L CB -0.863 40.963 42.059 -0.389 0.000 0.928 107 L HN 0.465 nan 8.230 nan 0.000 0.448 108 N N -1.964 116.593 118.700 -0.239 0.000 2.463 108 N HA 0.027 4.767 4.740 -0.000 0.000 0.183 108 N C 1.367 176.770 175.510 -0.179 0.000 1.064 108 N CA 0.423 53.363 53.050 -0.184 0.000 0.879 108 N CB 0.684 39.087 38.487 -0.141 0.000 1.148 108 N HN -0.001 nan 8.380 nan 0.000 0.451 109 V N -0.377 119.412 119.914 -0.208 0.000 3.054 109 V HA 0.364 4.484 4.120 -0.000 0.000 0.227 109 V C 1.854 177.834 176.094 -0.189 0.000 1.252 109 V CA 0.790 62.986 62.300 -0.173 0.000 1.279 109 V CB -0.763 30.971 31.823 -0.147 0.000 1.118 109 V HN 0.178 nan 8.190 nan 0.000 0.504 110 A N 0.853 123.488 122.820 -0.309 0.000 1.873 110 A HA -0.199 4.121 4.320 -0.000 0.000 0.211 110 A C 2.127 179.618 177.584 -0.155 0.000 1.218 110 A CA 2.306 54.130 52.037 -0.356 0.000 0.659 110 A CB -1.105 17.360 19.000 -0.891 0.000 0.853 110 A HN 0.388 nan 8.150 nan 0.000 0.466 111 L N -0.117 121.015 121.223 -0.152 0.000 2.030 111 L HA -0.244 4.096 4.340 -0.000 0.000 0.222 111 L C -0.213 176.735 176.870 0.130 0.000 1.082 111 L CA 2.411 57.316 54.840 0.109 0.000 0.785 111 L CB -1.857 40.251 42.059 0.080 0.000 0.895 111 L HN 0.302 nan 8.230 nan 0.000 0.439 112 P HA -0.156 nan 4.420 nan 0.000 0.208 112 P C 1.079 178.313 177.300 -0.111 0.000 1.180 112 P CA 1.495 64.442 63.100 -0.256 0.000 0.935 112 P CB 0.077 31.650 31.700 -0.211 0.000 0.785 113 R N -1.043 119.457 120.500 0.001 0.000 3.139 113 R HA 0.590 4.930 4.340 -0.000 0.000 0.218 113 R C -0.363 175.986 176.300 0.082 0.000 1.637 113 R CA -0.819 55.286 56.100 0.009 0.000 0.971 113 R CB 0.284 30.585 30.300 0.001 0.000 2.211 113 R HN 0.009 nan 8.270 nan 0.000 0.535 114 I N 1.948 122.597 120.570 0.131 0.000 2.571 114 I HA 0.146 4.316 4.170 -0.000 0.000 0.286 114 I C 0.352 176.560 176.117 0.152 0.000 1.134 114 I CA -0.524 60.886 61.300 0.182 0.000 1.052 114 I CB 2.066 40.263 38.000 0.328 0.000 1.237 114 I HN 0.526 nan 8.210 nan 0.000 0.435 115 R N 3.100 123.663 120.500 0.105 0.000 2.320 115 R HA -0.307 4.033 4.340 -0.000 0.000 0.194 115 R C 0.928 177.281 176.300 0.089 0.000 1.075 115 R CA 2.777 58.926 56.100 0.081 0.000 0.442 115 R CB -0.968 29.372 30.300 0.066 0.000 0.754 115 R HN 0.739 nan 8.270 nan 0.000 0.265 116 D N -3.469 116.993 120.400 0.103 0.000 2.685 116 D HA 0.306 4.946 4.640 -0.000 0.000 0.257 116 D C -0.709 175.731 176.300 0.234 0.000 1.472 116 D CA 0.654 54.725 54.000 0.118 0.000 1.125 116 D CB 0.388 41.237 40.800 0.082 0.000 0.969 116 D HN 0.077 nan 8.370 nan 0.000 0.281 117 F N -0.669 119.293 119.950 0.019 0.000 2.162 117 F HA -0.107 4.420 4.527 -0.000 0.000 0.523 117 F C -0.196 175.618 175.800 0.023 0.000 1.298 117 F CA -0.092 57.920 58.000 0.019 0.000 1.672 117 F CB -0.295 38.708 39.000 0.005 0.000 2.780 117 F HN 0.313 nan 8.300 nan 0.000 0.709 118 R N 2.531 123.207 120.500 0.294 0.000 2.568 118 R HA 0.582 4.922 4.340 -0.000 0.000 0.254 118 R C 0.897 177.380 176.300 0.305 0.000 0.925 118 R CA 0.205 56.470 56.100 0.274 0.000 1.025 118 R CB 1.606 31.977 30.300 0.119 0.000 1.428 118 R HN 1.073 nan 8.270 nan 0.000 0.573 119 G N 0.765 109.670 108.800 0.175 0.000 2.513 119 G HA2 0.250 4.210 3.960 -0.000 0.000 0.182 119 G HA3 0.250 4.210 3.960 -0.000 0.000 0.182 119 G C -1.911 173.012 174.900 0.039 0.000 1.190 119 G CA -0.827 44.435 45.100 0.270 0.000 0.987 119 G HN -0.034 nan 8.290 nan 0.000 0.479 120 L N 1.164 122.539 121.223 0.253 0.000 2.661 120 L HA 0.337 4.677 4.340 -0.000 0.000 0.263 120 L C -0.087 177.037 176.870 0.423 0.000 0.956 120 L CA -0.671 54.371 54.840 0.338 0.000 0.918 120 L CB 1.987 44.360 42.059 0.524 0.000 1.280 120 L HN 0.749 nan 8.230 nan 0.000 0.416 121 N N 5.466 124.311 118.700 0.241 0.000 2.223 121 N HA -0.049 4.691 4.740 -0.000 0.000 0.271 121 N C -1.547 174.074 175.510 0.184 0.000 1.315 121 N CA -0.597 52.558 53.050 0.174 0.000 0.835 121 N CB 0.956 39.502 38.487 0.099 0.000 1.066 121 N HN 0.377 nan 8.380 nan 0.000 0.486 122 P HA 0.017 nan 4.420 nan 0.000 0.249 122 P C -0.868 176.525 177.300 0.156 0.000 1.229 122 P CA 0.687 63.729 63.100 -0.098 0.000 0.788 122 P CB 0.126 31.729 31.700 -0.163 0.000 1.072 123 N N -0.367 118.425 118.700 0.153 0.000 2.839 123 N HA 0.157 4.896 4.740 -0.000 0.000 0.314 123 N C 0.395 176.019 175.510 0.191 0.000 1.449 123 N CA -0.069 53.089 53.050 0.180 0.000 1.050 123 N CB 0.237 38.781 38.487 0.094 0.000 1.364 123 N HN -0.128 nan 8.380 nan 0.000 0.512 124 S N -0.689 115.163 115.700 0.254 0.000 2.559 124 S HA 0.215 4.685 4.470 -0.000 0.000 0.226 124 S C 0.214 174.853 174.600 0.065 0.000 1.000 124 S CA -0.224 58.000 58.200 0.040 0.000 0.948 124 S CB 0.147 63.220 63.200 -0.211 0.000 0.870 124 S HN 0.327 nan 8.310 nan 0.000 0.497 125 F N 1.106 121.163 119.950 0.179 0.000 2.534 125 F HA 0.390 4.917 4.527 -0.000 0.000 0.274 125 F C 0.365 176.195 175.800 0.050 0.000 0.917 125 F CA -1.003 57.075 58.000 0.131 0.000 1.145 125 F CB -1.284 37.795 39.000 0.131 0.000 1.145 125 F HN -0.054 nan 8.300 nan 0.000 0.746 126 D N 0.362 120.963 120.400 0.336 0.000 2.697 126 D HA 0.147 4.787 4.640 -0.000 0.000 0.238 126 D C 1.049 177.388 176.300 0.065 0.000 1.152 126 D CA 1.206 55.277 54.000 0.118 0.000 0.666 126 D CB -1.199 39.665 40.800 0.108 0.000 1.037 126 D HN 0.897 nan 8.370 nan 0.000 0.423 127 G N -1.007 107.811 108.800 0.030 0.000 2.278 127 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.210 127 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.210 127 G C 0.175 175.103 174.900 0.047 0.000 1.000 127 G CA -0.447 44.661 45.100 0.013 0.000 0.635 127 G HN 0.283 nan 8.290 nan 0.000 0.495 128 R N 1.476 122.047 120.500 0.118 0.000 2.458 128 R HA 0.407 4.747 4.340 -0.000 0.000 0.303 128 R C 1.144 177.525 176.300 0.134 0.000 1.013 128 R CA -0.172 56.010 56.100 0.136 0.000 1.026 128 R CB -0.020 30.399 30.300 0.198 0.000 0.948 128 R HN 0.515 nan 8.270 nan 0.000 0.417 129 G N 4.384 113.234 108.800 0.084 0.000 3.353 129 G HA2 0.035 3.995 3.960 -0.000 0.000 0.247 129 G HA3 0.035 3.995 3.960 -0.000 0.000 0.247 129 G C -0.136 174.829 174.900 0.109 0.000 1.025 129 G CA -0.321 44.822 45.100 0.073 0.000 1.863 129 G HN 0.788 nan 8.290 nan 0.000 0.635 130 N N -0.943 117.871 118.700 0.191 0.000 3.501 130 N HA 0.159 4.899 4.740 -0.000 0.000 0.235 130 N C -2.175 173.553 175.510 0.364 0.000 1.442 130 N CA -0.774 52.405 53.050 0.214 0.000 0.872 130 N CB 1.214 39.769 38.487 0.113 0.000 1.414 130 N HN 0.002 nan 8.380 nan 0.000 0.485 131 Y N 0.215 120.536 120.300 0.036 0.000 2.492 131 Y HA 0.539 5.089 4.550 -0.000 0.000 0.346 131 Y C -1.630 174.180 175.900 -0.149 0.000 0.997 131 Y CA -0.687 57.277 58.100 -0.226 0.000 1.025 131 Y CB 1.700 39.894 38.460 -0.444 0.000 1.263 131 Y HN 0.556 nan 8.280 nan 0.000 0.454 132 N N 4.943 123.135 118.700 -0.846 0.000 2.258 132 N HA 0.660 5.400 4.740 -0.000 0.000 0.299 132 N C -1.908 173.150 175.510 -0.754 0.000 1.047 132 N CA -0.398 52.292 53.050 -0.599 0.000 0.814 132 N CB 2.407 40.716 38.487 -0.297 0.000 1.413 132 N HN 0.640 nan 8.380 nan 0.000 0.478 133 L N -1.692 119.291 121.223 -0.401 0.000 2.469 133 L HA 0.948 5.288 4.340 -0.000 0.000 0.256 133 L C 0.044 176.856 176.870 -0.097 0.000 1.006 133 L CA -0.919 53.775 54.840 -0.244 0.000 0.832 133 L CB 1.423 43.407 42.059 -0.125 0.000 1.421 133 L HN 0.451 nan 8.230 nan 0.000 0.410 134 G N 0.779 109.541 108.800 -0.063 0.000 2.537 134 G HA2 0.753 4.713 3.960 -0.000 0.000 0.323 134 G HA3 0.753 4.713 3.960 -0.000 0.000 0.323 134 G C -1.752 173.150 174.900 0.004 0.000 1.207 134 G CA -0.754 44.329 45.100 -0.028 0.000 0.976 134 G HN 0.548 nan 8.290 nan 0.000 0.487 135 L N 0.971 122.207 121.223 0.021 0.000 2.404 135 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 135 L C 1.548 178.432 176.870 0.022 0.000 0.980 135 L CA -0.613 54.255 54.840 0.046 0.000 0.836 135 L CB 1.780 43.906 42.059 0.112 0.000 1.238 135 L HN 0.628 nan 8.230 nan 0.000 0.408 136 R N 1.299 121.809 120.500 0.016 0.000 2.109 136 R HA -0.061 4.279 4.340 -0.000 0.000 0.227 136 R C 0.243 176.550 176.300 0.012 0.000 1.132 136 R CA 1.378 57.482 56.100 0.007 0.000 0.907 136 R CB 0.060 30.365 30.300 0.008 0.000 0.825 136 R HN 0.631 nan 8.270 nan 0.000 0.432 137 E N -0.113 120.105 120.200 0.031 0.000 2.869 137 E HA -0.033 4.317 4.350 -0.000 0.000 0.258 137 E C 1.274 177.885 176.600 0.018 0.000 1.354 137 E CA -0.138 56.279 56.400 0.028 0.000 1.065 137 E CB 0.438 30.169 29.700 0.052 0.000 1.215 137 E HN 0.318 nan 8.360 nan 0.000 0.659 138 Q N -0.150 119.650 119.800 -0.000 0.000 2.519 138 Q HA 0.000 4.340 4.340 -0.000 0.000 0.248 138 Q C 1.998 177.974 176.000 -0.039 0.000 0.804 138 Q CA 0.224 55.985 55.803 -0.069 0.000 0.979 138 Q CB -0.348 28.326 28.738 -0.106 0.000 1.282 138 Q HN 0.637 nan 8.270 nan 0.000 0.558 139 L N -0.197 121.039 121.223 0.023 0.000 2.642 139 L HA 0.068 4.408 4.340 -0.000 0.000 0.236 139 L C 1.892 178.861 176.870 0.166 0.000 1.169 139 L CA 0.506 55.391 54.840 0.075 0.000 0.851 139 L CB -0.833 41.278 42.059 0.085 0.000 0.968 139 L HN 0.085 nan 8.230 nan 0.000 0.453 140 I N 0.245 120.944 120.570 0.214 0.000 2.229 140 I HA -0.309 3.861 4.170 -0.000 0.000 0.250 140 I C 1.438 177.782 176.117 0.377 0.000 1.096 140 I CA 1.373 62.851 61.300 0.297 0.000 1.358 140 I CB -0.378 37.843 38.000 0.369 0.000 1.047 140 I HN 0.187 nan 8.210 nan 0.000 0.422 141 F N 1.521 121.488 119.950 0.029 0.000 2.426 141 F HA 0.084 4.611 4.527 -0.000 0.000 0.309 141 F C -0.917 174.890 175.800 0.013 0.000 1.246 141 F CA -1.654 56.354 58.000 0.013 0.000 1.229 141 F CB -0.239 38.780 39.000 0.032 0.000 1.255 141 F HN -0.124 nan 8.300 nan 0.000 0.558 142 P HA -0.002 nan 4.420 nan 0.000 0.261 142 P C 0.143 177.505 177.300 0.104 0.000 1.268 142 P CA 0.822 63.975 63.100 0.087 0.000 0.833 142 P CB 0.318 32.029 31.700 0.017 0.000 1.231 143 E N -0.041 120.253 120.200 0.157 0.000 2.465 143 E HA 0.167 4.517 4.350 -0.000 0.000 0.191 143 E C 0.492 177.147 176.600 0.092 0.000 1.053 143 E CA -0.117 56.356 56.400 0.121 0.000 0.869 143 E CB 0.291 30.081 29.700 0.149 0.000 0.977 143 E HN 0.304 nan 8.360 nan 0.000 0.483 144 I N 0.148 120.775 120.570 0.095 0.000 2.827 144 I HA 0.139 4.309 4.170 -0.000 0.000 0.298 144 I C -0.611 175.553 176.117 0.079 0.000 1.235 144 I CA -0.681 60.661 61.300 0.070 0.000 1.021 144 I CB 2.129 40.157 38.000 0.048 0.000 1.259 144 I HN -0.117 nan 8.210 nan 0.000 0.427 145 T N 3.013 117.610 114.554 0.072 0.000 2.934 145 T HA 0.334 4.684 4.350 -0.000 0.000 0.283 145 T C 0.888 175.667 174.700 0.130 0.000 1.005 145 T CA -0.007 62.152 62.100 0.100 0.000 1.041 145 T CB 0.810 69.729 68.868 0.085 0.000 1.042 145 T HN 0.581 nan 8.240 nan 0.000 0.505 146 Y N 2.410 122.720 120.300 0.016 0.000 2.026 146 Y HA -0.230 4.320 4.550 -0.000 0.000 0.253 146 Y C 2.343 178.248 175.900 0.009 0.000 1.098 146 Y CA 3.099 61.206 58.100 0.013 0.000 1.074 146 Y CB -0.981 37.486 38.460 0.012 0.000 0.971 146 Y HN 0.960 nan 8.280 nan 0.000 0.482 147 D N -0.468 120.029 120.400 0.161 0.000 2.263 147 D HA -0.363 4.277 4.640 -0.000 0.000 0.193 147 D C 1.906 178.189 176.300 -0.028 0.000 1.013 147 D CA 2.165 56.188 54.000 0.039 0.000 0.892 147 D CB -0.803 40.049 40.800 0.088 0.000 0.909 147 D HN 0.407 nan 8.370 nan 0.000 0.449 148 M N 1.158 120.755 119.600 -0.005 0.000 2.064 148 M HA 0.004 4.484 4.480 -0.000 0.000 0.260 148 M C 0.635 176.905 176.300 -0.050 0.000 1.073 148 M CA 0.865 56.154 55.300 -0.017 0.000 1.124 148 M CB -0.443 32.160 32.600 0.005 0.000 1.326 148 M HN 0.132 nan 8.290 nan 0.000 0.410 149 V N 0.938 120.810 119.914 -0.070 0.000 2.720 149 V HA 0.004 4.124 4.120 -0.000 0.000 0.307 149 V C 0.632 176.658 176.094 -0.114 0.000 1.071 149 V CA 0.543 62.789 62.300 -0.090 0.000 1.199 149 V CB -0.215 31.545 31.823 -0.105 0.000 0.900 149 V HN 0.691 nan 8.190 nan 0.000 0.494 150 D N 3.081 123.428 120.400 -0.087 0.000 2.470 150 D HA 0.347 4.987 4.640 -0.000 0.000 0.238 150 D C 0.622 176.876 176.300 -0.078 0.000 1.054 150 D CA 0.817 54.768 54.000 -0.081 0.000 0.896 150 D CB 0.889 41.655 40.800 -0.057 0.000 1.118 150 D HN 1.056 nan 8.370 nan 0.000 0.497 151 A N 0.615 123.393 122.820 -0.071 0.000 2.459 151 A HA 0.483 4.803 4.320 -0.000 0.000 0.296 151 A C -1.492 176.057 177.584 -0.059 0.000 1.039 151 A CA -0.725 51.276 52.037 -0.061 0.000 0.698 151 A CB 1.624 20.594 19.000 -0.049 0.000 1.261 151 A HN 0.098 nan 8.150 nan 0.000 0.405 152 L N 2.659 123.851 121.223 -0.052 0.000 2.454 152 L HA 0.356 4.696 4.340 -0.000 0.000 0.284 152 L C 0.744 177.591 176.870 -0.038 0.000 1.139 152 L CA 0.577 55.393 54.840 -0.041 0.000 0.911 152 L CB -0.362 41.681 42.059 -0.027 0.000 1.262 152 L HN 0.644 nan 8.230 nan 0.000 0.453 153 R N 4.435 124.908 120.500 -0.046 0.000 2.310 153 R HA 0.551 4.891 4.340 -0.000 0.000 0.316 153 R C 0.254 176.523 176.300 -0.053 0.000 1.004 153 R CA -0.367 55.704 56.100 -0.049 0.000 0.900 153 R CB 0.582 30.849 30.300 -0.055 0.000 1.152 153 R HN 0.714 nan 8.270 nan 0.000 0.513 154 G N 3.511 112.286 108.800 -0.041 0.000 2.590 154 G HA2 0.286 4.246 3.960 -0.000 0.000 0.276 154 G HA3 0.286 4.246 3.960 -0.000 0.000 0.276 154 G C -0.003 174.870 174.900 -0.045 0.000 1.337 154 G CA -0.083 44.997 45.100 -0.035 0.000 1.030 154 G HN 0.723 nan 8.290 nan 0.000 0.534 155 M N -2.275 117.307 119.600 -0.031 0.000 2.790 155 M HA 0.432 4.912 4.480 -0.000 0.000 0.272 155 M C -2.178 174.115 176.300 -0.011 0.000 1.168 155 M CA -1.046 54.235 55.300 -0.032 0.000 0.829 155 M CB 1.912 34.483 32.600 -0.050 0.000 1.675 155 M HN 0.329 nan 8.290 nan 0.000 0.505 156 D N 1.135 121.524 120.400 -0.019 0.000 2.340 156 D HA 0.805 5.444 4.640 -0.000 0.000 0.243 156 D C -1.219 175.082 176.300 0.002 0.000 0.988 156 D CA -0.353 53.637 54.000 -0.018 0.000 0.959 156 D CB 3.150 43.926 40.800 -0.039 0.000 1.226 156 D HN 0.744 nan 8.370 nan 0.000 0.509 157 I N 0.272 120.845 120.570 0.006 0.000 2.690 157 I HA 0.413 4.583 4.170 -0.000 0.000 0.286 157 I C -1.675 174.449 176.117 0.012 0.000 1.313 157 I CA -0.270 61.049 61.300 0.033 0.000 1.070 157 I CB 1.170 39.255 38.000 0.142 0.000 1.323 157 I HN 0.479 nan 8.210 nan 0.000 0.432 158 A N 5.801 128.616 122.820 -0.007 0.000 2.294 158 A HA 0.825 5.145 4.320 -0.000 0.000 0.330 158 A C -1.262 176.339 177.584 0.029 0.000 1.133 158 A CA -0.547 51.483 52.037 -0.013 0.000 0.836 158 A CB 1.893 20.875 19.000 -0.029 0.000 1.190 158 A HN 0.842 nan 8.150 nan 0.000 0.492 159 V N 2.997 122.943 119.914 0.053 0.000 2.462 159 V HA 0.494 4.614 4.120 -0.000 0.000 0.288 159 V C -0.896 175.233 176.094 0.058 0.000 1.020 159 V CA -0.428 61.913 62.300 0.068 0.000 0.857 159 V CB 1.122 33.025 31.823 0.134 0.000 1.013 159 V HN 0.744 nan 8.190 nan 0.000 0.431 160 V N 5.814 125.740 119.914 0.020 0.000 2.583 160 V HA 0.516 4.636 4.120 -0.000 0.000 0.287 160 V C 0.709 176.813 176.094 0.017 0.000 1.051 160 V CA 0.171 62.484 62.300 0.022 0.000 1.010 160 V CB 1.512 33.336 31.823 0.001 0.000 0.988 160 V HN 0.946 nan 8.190 nan 0.000 0.478 161 T N 1.973 116.552 114.554 0.041 0.000 2.887 161 T HA 0.308 4.658 4.350 -0.000 0.000 0.288 161 T C 0.700 175.423 174.700 0.038 0.000 1.021 161 T CA -0.141 61.984 62.100 0.042 0.000 1.000 161 T CB 1.524 70.436 68.868 0.074 0.000 1.034 161 T HN 0.918 nan 8.240 nan 0.000 0.467 162 T N -0.200 114.377 114.554 0.039 0.000 3.473 162 T HA 0.595 4.945 4.350 -0.000 0.000 0.247 162 T C 0.326 175.045 174.700 0.033 0.000 1.010 162 T CA -0.186 61.938 62.100 0.040 0.000 0.940 162 T CB -0.545 68.356 68.868 0.054 0.000 1.068 162 T HN 0.686 nan 8.240 nan 0.000 0.604 163 A N 0.651 123.492 122.820 0.035 0.000 2.583 163 A HA 0.817 5.137 4.320 -0.000 0.000 0.299 163 A C -0.331 177.266 177.584 0.022 0.000 1.258 163 A CA -0.765 51.288 52.037 0.026 0.000 0.682 163 A CB 0.939 19.964 19.000 0.042 0.000 1.332 163 A HN 0.275 nan 8.150 nan 0.000 0.485 164 E N -1.366 118.836 120.200 0.003 0.000 3.297 164 E HA 0.150 4.500 4.350 -0.000 0.000 0.232 164 E C 0.493 177.070 176.600 -0.039 0.000 1.143 164 E CA 0.610 57.008 56.400 -0.003 0.000 1.741 164 E CB -0.850 28.847 29.700 -0.005 0.000 1.925 164 E HN 0.860 nan 8.360 nan 0.000 0.924 165 T N 0.615 115.125 114.554 -0.073 0.000 2.923 165 T HA -0.071 4.279 4.350 -0.000 0.000 0.304 165 T C 0.743 175.327 174.700 -0.193 0.000 1.044 165 T CA 0.383 62.407 62.100 -0.126 0.000 1.141 165 T CB 0.546 69.314 68.868 -0.166 0.000 1.023 165 T HN -0.019 nan 8.240 nan 0.000 0.533 166 D N 2.048 122.315 120.400 -0.221 0.000 2.265 166 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 166 D C 1.650 177.686 176.300 -0.440 0.000 0.977 166 D CA 1.148 54.913 54.000 -0.391 0.000 0.871 166 D CB 0.110 40.745 40.800 -0.275 0.000 0.925 166 D HN 0.797 nan 8.370 nan 0.000 0.485 167 E N 0.458 120.485 120.200 -0.288 0.000 2.004 167 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 167 E C 2.128 178.634 176.600 -0.158 0.000 0.987 167 E CA 0.893 57.155 56.400 -0.231 0.000 0.822 167 E CB -0.277 29.257 29.700 -0.277 0.000 0.779 167 E HN 0.338 nan 8.360 nan 0.000 0.458 168 E N 0.831 120.904 120.200 -0.211 0.000 2.065 168 E HA -0.317 4.033 4.350 -0.000 0.000 0.201 168 E C 2.029 178.667 176.600 0.064 0.000 1.016 168 E CA 1.247 57.661 56.400 0.024 0.000 0.818 168 E CB -0.353 29.343 29.700 -0.006 0.000 0.749 168 E HN 0.260 nan 8.360 nan 0.000 0.453 169 A N 1.761 124.539 122.820 -0.071 0.000 1.837 169 A HA -0.307 4.013 4.320 -0.000 0.000 0.216 169 A C 2.140 179.663 177.584 -0.101 0.000 1.210 169 A CA 2.269 54.266 52.037 -0.066 0.000 0.632 169 A CB -0.767 18.139 19.000 -0.158 0.000 0.843 169 A HN 0.129 nan 8.150 nan 0.000 0.448 170 R N 0.078 120.328 120.500 -0.417 0.000 2.178 170 R HA -0.208 4.132 4.340 -0.000 0.000 0.257 170 R C 1.924 178.244 176.300 0.033 0.000 1.163 170 R CA 2.331 58.258 56.100 -0.288 0.000 0.981 170 R CB -0.996 29.048 30.300 -0.426 0.000 0.878 170 R HN 0.538 nan 8.270 nan 0.000 0.454 171 A N 0.357 123.229 122.820 0.086 0.000 1.833 171 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 171 A C 2.146 179.816 177.584 0.142 0.000 1.275 171 A CA 1.095 53.221 52.037 0.148 0.000 0.602 171 A CB -1.258 17.881 19.000 0.233 0.000 0.929 171 A HN 0.432 nan 8.150 nan 0.000 0.462 172 L N -0.538 120.781 121.223 0.161 0.000 2.166 172 L HA -0.322 4.018 4.340 -0.000 0.000 0.228 172 L C 2.381 179.346 176.870 0.158 0.000 1.101 172 L CA 2.360 57.302 54.840 0.169 0.000 0.821 172 L CB -0.326 41.852 42.059 0.199 0.000 0.908 172 L HN 0.522 nan 8.230 nan 0.000 0.447 173 L N -0.779 120.496 121.223 0.087 0.000 2.044 173 L HA -0.203 4.137 4.340 -0.000 0.000 0.205 173 L C 2.589 179.545 176.870 0.144 0.000 1.075 173 L CA 1.675 56.467 54.840 -0.080 0.000 0.747 173 L CB -0.568 41.248 42.059 -0.405 0.000 0.903 173 L HN 0.394 nan 8.230 nan 0.000 0.435 174 E N 0.583 120.925 120.200 0.236 0.000 2.085 174 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 174 E C 2.123 178.831 176.600 0.180 0.000 0.994 174 E CA 1.195 57.748 56.400 0.255 0.000 0.801 174 E CB -0.003 29.880 29.700 0.305 0.000 0.743 174 E HN 0.347 nan 8.360 nan 0.000 0.453 175 L N 0.384 121.696 121.223 0.149 0.000 2.465 175 L HA -0.087 4.253 4.340 -0.000 0.000 0.224 175 L C 1.968 178.921 176.870 0.138 0.000 1.145 175 L CA 0.709 55.612 54.840 0.104 0.000 0.834 175 L CB -0.060 42.032 42.059 0.055 0.000 0.944 175 L HN 0.181 nan 8.230 nan 0.000 0.451 176 L N -0.715 120.644 121.223 0.228 0.000 2.529 176 L HA 0.256 4.596 4.340 -0.000 0.000 0.223 176 L C 0.914 177.933 176.870 0.248 0.000 1.113 176 L CA 0.463 55.479 54.840 0.293 0.000 0.861 176 L CB -0.028 42.297 42.059 0.444 0.000 1.012 176 L HN 0.420 nan 8.230 nan 0.000 0.461 177 G N -0.057 108.873 108.800 0.217 0.000 2.618 177 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.180 177 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.180 177 G C -0.509 174.369 174.900 -0.037 0.000 1.092 177 G CA -0.831 44.309 45.100 0.067 0.000 0.856 177 G HN 0.022 nan 8.290 nan 0.000 0.496 178 F N 0.891 120.703 119.950 -0.230 0.000 2.308 178 F HA 0.446 4.973 4.527 -0.000 0.000 0.370 178 F C -1.798 173.497 175.800 -0.842 0.000 1.100 178 F CA -2.607 55.075 58.000 -0.530 0.000 1.108 178 F CB 1.888 40.466 39.000 -0.702 0.000 1.293 178 F HN -0.076 nan 8.300 nan 0.000 0.478 179 P HA -0.097 nan 4.420 nan 0.000 0.253 179 P C -0.834 176.419 177.300 -0.078 0.000 1.170 179 P CA 0.976 63.999 63.100 -0.127 0.000 0.806 179 P CB -0.251 31.491 31.700 0.070 0.000 0.775 180 F N 3.032 123.092 119.950 0.183 0.000 2.382 180 F HA 0.340 4.867 4.527 -0.000 0.000 0.361 180 F C 1.381 177.263 175.800 0.136 0.000 1.109 180 F CA -1.429 56.669 58.000 0.162 0.000 1.031 180 F CB 1.155 40.239 39.000 0.140 0.000 1.234 180 F HN 0.121 nan 8.300 nan 0.000 0.445 181 R N 4.118 124.834 120.500 0.359 0.000 2.547 181 R HA 0.018 4.358 4.340 -0.000 0.000 0.269 181 R C -0.770 175.634 176.300 0.174 0.000 0.968 181 R CA 0.923 57.157 56.100 0.222 0.000 1.101 181 R CB 0.501 30.906 30.300 0.176 0.000 0.898 181 R HN 0.705 nan 8.270 nan 0.000 0.416 182 K N 0.000 120.478 120.400 0.131 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.346 56.287 0.098 0.000 0.838 182 K CB 0.000 32.558 32.500 0.096 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543