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 3oh7_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 0.000 177.323 177.300 0.039 0.000 1.155 2 P CA 0.000 63.122 63.100 0.037 0.000 0.800 2 P CB 0.000 31.718 31.700 0.031 0.000 0.726 3 L N 0.741 121.975 121.223 0.019 0.000 2.425 3 L HA 0.379 4.719 4.340 0.000 0.000 0.215 3 L C -0.773 176.092 176.870 -0.008 0.000 1.065 3 L CA 1.277 56.127 54.840 0.016 0.000 0.842 3 L CB 0.364 42.425 42.059 0.002 0.000 1.033 3 L HN 0.080 nan 8.230 nan 0.000 0.474 4 D N 0.039 120.420 120.400 -0.031 0.000 2.736 4 D HA 0.365 5.005 4.640 0.000 0.000 0.243 4 D C -0.867 175.396 176.300 -0.061 0.000 1.304 4 D CA -0.340 53.613 54.000 -0.078 0.000 0.934 4 D CB 1.285 42.016 40.800 -0.114 0.000 1.382 4 D HN -0.099 nan 8.370 nan 0.000 0.571 5 V N 1.336 121.210 119.914 -0.066 0.000 2.732 5 V HA 0.571 4.691 4.120 0.000 0.000 0.310 5 V C 1.987 178.037 176.094 -0.073 0.000 1.053 5 V CA -0.363 61.914 62.300 -0.038 0.000 0.957 5 V CB 1.271 33.105 31.823 0.017 0.000 1.018 5 V HN 0.792 nan 8.190 nan 0.000 0.452 6 A N 2.438 125.231 122.820 -0.046 0.000 1.985 6 A HA -0.211 4.109 4.320 0.000 0.000 0.223 6 A C 1.923 179.471 177.584 -0.060 0.000 1.189 6 A CA 2.371 54.380 52.037 -0.047 0.000 0.658 6 A CB -0.687 18.298 19.000 -0.025 0.000 0.820 6 A HN 0.832 nan 8.150 nan 0.000 0.464 7 L N -0.911 120.278 121.223 -0.057 0.000 1.943 7 L HA -0.255 4.085 4.340 0.000 0.000 0.215 7 L C 2.662 179.377 176.870 -0.258 0.000 1.074 7 L CA 2.424 57.224 54.840 -0.067 0.000 0.759 7 L CB -0.490 41.597 42.059 0.046 0.000 0.888 7 L HN 0.590 nan 8.230 nan 0.000 0.433 8 K N -0.160 119.914 120.400 -0.543 0.000 2.032 8 K HA -0.329 3.991 4.320 0.000 0.000 0.218 8 K C 2.258 178.674 176.600 -0.306 0.000 1.054 8 K CA 2.263 58.017 56.287 -0.888 0.000 0.941 8 K CB -0.294 31.688 32.500 -0.864 0.000 0.720 8 K HN 0.145 nan 8.250 nan 0.000 0.449 9 R N 0.699 121.063 120.500 -0.226 0.000 2.112 9 R HA -0.204 4.136 4.340 0.000 0.000 0.242 9 R C 2.233 178.533 176.300 -0.001 0.000 1.137 9 R CA 2.493 58.521 56.100 -0.120 0.000 0.944 9 R CB -0.142 30.093 30.300 -0.109 0.000 0.857 9 R HN 0.235 nan 8.270 nan 0.000 0.435 10 K N -0.922 119.472 120.400 -0.010 0.000 2.152 10 K HA -0.228 4.092 4.320 0.000 0.000 0.206 10 K C 1.962 178.605 176.600 0.072 0.000 1.048 10 K CA 1.582 57.884 56.287 0.026 0.000 0.933 10 K CB -0.344 32.171 32.500 0.026 0.000 0.721 10 K HN 0.294 nan 8.250 nan 0.000 0.447 11 Y N 0.564 120.857 120.300 -0.011 0.000 2.097 11 Y HA -0.331 4.219 4.550 0.000 0.000 0.282 11 Y C 1.772 177.677 175.900 0.009 0.000 1.152 11 Y CA 1.598 59.702 58.100 0.006 0.000 1.136 11 Y CB -0.359 38.077 38.460 -0.040 0.000 0.975 11 Y HN -0.001 nan 8.280 nan 0.000 0.498 12 Y N 0.794 120.987 120.300 -0.179 0.000 2.130 12 Y HA -0.095 4.455 4.550 0.000 0.000 0.287 12 Y C 1.433 177.212 175.900 -0.201 0.000 1.124 12 Y CA 1.480 59.436 58.100 -0.240 0.000 1.118 12 Y CB -0.880 37.527 38.460 -0.088 0.000 0.994 12 Y HN 0.302 nan 8.280 nan 0.000 0.497 13 E N 0.537 120.770 120.200 0.055 0.000 2.127 13 E HA 0.296 4.646 4.350 0.000 0.000 0.262 13 E C -0.137 176.445 176.600 -0.029 0.000 1.144 13 E CA 0.126 56.521 56.400 -0.007 0.000 1.144 13 E CB 0.514 30.212 29.700 -0.004 0.000 1.297 13 E HN 0.547 nan 8.360 nan 0.000 0.469 14 E N 0.333 120.496 120.200 -0.061 0.000 1.883 14 E HA -0.134 4.216 4.350 0.000 0.000 0.263 14 E C 0.961 177.513 176.600 -0.080 0.000 1.061 14 E CA 0.515 56.883 56.400 -0.053 0.000 1.846 14 E CB -0.440 29.247 29.700 -0.021 0.000 3.533 14 E HN 0.188 nan 8.360 nan 0.000 1.003 15 V N 2.638 122.495 119.914 -0.096 0.000 2.244 15 V HA -0.199 3.921 4.120 0.000 0.000 0.244 15 V C 2.249 178.215 176.094 -0.215 0.000 1.042 15 V CA 2.100 64.334 62.300 -0.111 0.000 1.006 15 V CB -0.646 31.153 31.823 -0.039 0.000 0.641 15 V HN 0.237 nan 8.190 nan 0.000 0.446 16 R N 0.389 120.636 120.500 -0.423 0.000 2.136 16 R HA -0.182 4.159 4.340 0.000 0.000 0.242 16 R C 0.362 176.538 176.300 -0.207 0.000 1.131 16 R CA 2.523 58.364 56.100 -0.433 0.000 0.937 16 R CB -2.466 27.502 30.300 -0.553 0.000 0.863 16 R HN 0.502 nan 8.270 nan 0.000 0.435 17 P HA -0.113 nan 4.420 nan 0.000 0.216 17 P C 1.057 178.298 177.300 -0.098 0.000 1.153 17 P CA 1.166 64.204 63.100 -0.103 0.000 0.844 17 P CB -0.063 31.585 31.700 -0.086 0.000 0.787 18 E N -0.389 119.746 120.200 -0.109 0.000 2.409 18 E HA -0.083 4.267 4.350 0.000 0.000 0.198 18 E C 1.952 178.439 176.600 -0.189 0.000 1.024 18 E CA 0.637 56.961 56.400 -0.126 0.000 0.861 18 E CB -0.863 28.775 29.700 -0.104 0.000 0.788 18 E HN 0.193 nan 8.360 nan 0.000 0.521 19 L N -0.530 120.602 121.223 -0.152 0.000 2.189 19 L HA 0.069 4.409 4.340 0.000 0.000 0.199 19 L C 2.263 179.117 176.870 -0.027 0.000 1.074 19 L CA 0.453 55.202 54.840 -0.152 0.000 0.783 19 L CB -0.310 41.783 42.059 0.057 0.000 0.955 19 L HN 0.151 nan 8.230 nan 0.000 0.460 20 I N -0.083 120.535 120.570 0.079 0.000 2.185 20 I HA -0.386 3.784 4.170 0.000 0.000 0.246 20 I C 2.831 178.945 176.117 -0.004 0.000 1.088 20 I CA 1.463 62.852 61.300 0.147 0.000 1.347 20 I CB -0.481 37.560 38.000 0.068 0.000 1.041 20 I HN 0.343 nan 8.210 nan 0.000 0.415 21 R N 1.020 121.476 120.500 -0.073 0.000 2.060 21 R HA -0.144 4.196 4.340 0.000 0.000 0.225 21 R C 2.587 178.784 176.300 -0.171 0.000 1.155 21 R CA 1.131 57.168 56.100 -0.105 0.000 0.930 21 R CB -0.361 29.878 30.300 -0.101 0.000 0.829 21 R HN 0.155 nan 8.270 nan 0.000 0.433 22 R N -0.245 120.085 120.500 -0.283 0.000 2.133 22 R HA -0.208 4.132 4.340 0.000 0.000 0.245 22 R C 2.143 178.224 176.300 -0.364 0.000 1.137 22 R CA 2.344 58.193 56.100 -0.418 0.000 0.947 22 R CB -0.439 29.433 30.300 -0.713 0.000 0.865 22 R HN 0.316 nan 8.270 nan 0.000 0.437 23 F N -1.944 117.898 119.950 -0.180 0.000 2.315 23 F HA 0.231 4.758 4.527 0.000 0.000 0.284 23 F C 1.239 176.811 175.800 -0.381 0.000 1.049 23 F CA 0.270 58.082 58.000 -0.312 0.000 1.323 23 F CB 0.180 38.888 39.000 -0.487 0.000 1.113 23 F HN 0.281 nan 8.300 nan 0.000 0.544 24 G N 0.658 109.289 108.800 -0.282 0.000 2.859 24 G HA2 -0.163 3.797 3.960 0.000 0.000 0.251 24 G HA3 -0.163 3.797 3.960 0.000 0.000 0.251 24 G C -0.852 173.902 174.900 -0.243 0.000 0.978 24 G CA -0.944 44.038 45.100 -0.196 0.000 1.270 24 G HN 0.104 nan 8.290 nan 0.000 0.601 25 Y N 0.069 120.406 120.300 0.061 0.000 2.488 25 Y HA 0.643 5.193 4.550 0.000 0.000 0.385 25 Y C 1.786 177.705 175.900 0.033 0.000 1.371 25 Y CA 0.187 58.319 58.100 0.053 0.000 1.712 25 Y CB 0.361 38.854 38.460 0.055 0.000 1.715 25 Y HN 0.322 nan 8.280 nan 0.000 0.607 26 Q N -1.342 118.606 119.800 0.247 0.000 2.288 26 Q HA 0.094 4.434 4.340 0.000 0.000 0.213 26 Q C -0.692 175.377 176.000 0.115 0.000 0.724 26 Q CA 0.106 55.990 55.803 0.135 0.000 0.902 26 Q CB 0.490 29.294 28.738 0.110 0.000 1.286 26 Q HN 0.586 nan 8.270 nan 0.000 0.458 27 N N 0.737 119.517 118.700 0.132 0.000 2.314 27 N HA 0.190 4.930 4.740 0.000 0.000 0.304 27 N C 1.153 176.690 175.510 0.044 0.000 1.073 27 N CA 0.071 53.189 53.050 0.114 0.000 0.822 27 N CB 2.596 41.186 38.487 0.171 0.000 1.280 27 N HN -0.209 nan 8.380 nan 0.000 0.489 28 V N 1.736 121.622 119.914 -0.046 0.000 2.546 28 V HA -0.193 3.927 4.120 0.000 0.000 0.254 28 V C 1.340 177.206 176.094 -0.380 0.000 1.076 28 V CA 1.551 63.678 62.300 -0.288 0.000 1.087 28 V CB -0.730 30.808 31.823 -0.476 0.000 0.674 28 V HN 0.709 nan 8.190 nan 0.000 0.470 29 W N -0.036 121.241 121.300 -0.037 0.000 2.588 29 W HA 0.202 4.862 4.660 0.000 0.000 0.277 29 W C 2.379 178.845 176.519 -0.089 0.000 1.221 29 W CA 0.298 57.616 57.345 -0.044 0.000 1.355 29 W CB -0.276 29.176 29.460 -0.013 0.000 1.083 29 W HN 0.122 nan 8.180 nan 0.000 0.581 30 E N 0.911 121.193 120.200 0.137 0.000 2.253 30 E HA -0.196 4.154 4.350 0.000 0.000 0.202 30 E C 0.544 176.951 176.600 -0.322 0.000 1.014 30 E CA 0.731 57.137 56.400 0.010 0.000 0.823 30 E CB -0.104 29.659 29.700 0.104 0.000 0.736 30 E HN -0.125 nan 8.360 nan 0.000 0.478 31 V N 2.924 122.580 119.914 -0.431 0.000 2.763 31 V HA 0.004 4.124 4.120 0.000 0.000 0.306 31 V C -2.048 173.843 176.094 -0.338 0.000 1.059 31 V CA -0.706 61.187 62.300 -0.678 0.000 1.138 31 V CB 0.724 32.320 31.823 -0.378 0.000 0.940 31 V HN 0.234 nan 8.190 nan 0.000 0.489 32 P HA 0.297 nan 4.420 nan 0.000 0.275 32 P C -0.630 176.742 177.300 0.120 0.000 1.276 32 P CA -0.197 62.897 63.100 -0.009 0.000 0.782 32 P CB 0.695 32.456 31.700 0.102 0.000 0.851 33 R N 2.534 123.091 120.500 0.095 0.000 2.867 33 R HA 0.700 5.040 4.340 0.000 0.000 0.227 33 R C -0.375 175.921 176.300 -0.007 0.000 1.372 33 R CA -0.992 55.148 56.100 0.068 0.000 1.083 33 R CB 0.742 31.076 30.300 0.056 0.000 1.596 33 R HN 0.351 nan 8.270 nan 0.000 0.522 34 L N 2.457 123.613 121.223 -0.111 0.000 2.415 34 L HA 0.249 4.589 4.340 0.000 0.000 0.268 34 L C -0.310 176.437 176.870 -0.205 0.000 0.984 34 L CA 0.156 54.906 54.840 -0.149 0.000 0.853 34 L CB 1.646 43.584 42.059 -0.203 0.000 1.215 34 L HN 0.887 nan 8.230 nan 0.000 0.419 35 E N 4.215 124.336 120.200 -0.131 0.000 2.601 35 E HA 0.133 4.483 4.350 0.000 0.000 0.219 35 E C -0.551 175.981 176.600 -0.113 0.000 0.964 35 E CA -0.097 56.239 56.400 -0.107 0.000 1.050 35 E CB 1.154 30.837 29.700 -0.030 0.000 1.068 35 E HN 0.551 nan 8.360 nan 0.000 0.496 36 K N 0.148 120.477 120.400 -0.119 0.000 2.592 36 K HA 0.292 4.612 4.320 0.000 0.000 0.259 36 K C -2.093 174.473 176.600 -0.056 0.000 0.937 36 K CA -0.451 55.783 56.287 -0.088 0.000 0.874 36 K CB 1.948 34.418 32.500 -0.050 0.000 1.339 36 K HN -0.087 nan 8.250 nan 0.000 0.425 37 V N 3.908 123.796 119.914 -0.043 0.000 2.407 37 V HA 0.423 4.543 4.120 0.000 0.000 0.291 37 V C -0.694 175.398 176.094 -0.003 0.000 1.018 37 V CA -0.835 61.478 62.300 0.022 0.000 0.842 37 V CB 1.596 33.482 31.823 0.104 0.000 0.996 37 V HN 0.504 nan 8.190 nan 0.000 0.426 38 V N 6.598 126.512 119.914 0.001 0.000 2.250 38 V HA 0.363 4.483 4.120 0.000 0.000 0.268 38 V C -0.008 176.073 176.094 -0.022 0.000 1.043 38 V CA -0.468 61.816 62.300 -0.026 0.000 0.814 38 V CB 1.174 32.982 31.823 -0.025 0.000 1.072 38 V HN 0.819 nan 8.190 nan 0.000 0.451 39 I N 3.573 124.112 120.570 -0.053 0.000 2.556 39 I HA 0.346 4.516 4.170 0.000 0.000 0.284 39 I C -0.007 176.079 176.117 -0.053 0.000 1.114 39 I CA 0.819 62.090 61.300 -0.047 0.000 1.418 39 I CB 0.447 38.374 38.000 -0.121 0.000 1.394 39 I HN 0.622 nan 8.210 nan 0.000 0.552 40 N N 6.095 124.779 118.700 -0.026 0.000 2.296 40 N HA 0.359 5.099 4.740 0.000 0.000 0.294 40 N C -1.465 174.034 175.510 -0.018 0.000 1.033 40 N CA -0.578 52.455 53.050 -0.028 0.000 0.839 40 N CB 1.754 40.226 38.487 -0.024 0.000 1.395 40 N HN 0.803 nan 8.380 nan 0.000 0.479 41 Q N 0.997 120.784 119.800 -0.023 0.000 2.248 41 Q HA 0.490 4.830 4.340 0.000 0.000 0.263 41 Q C 0.487 176.479 176.000 -0.014 0.000 1.007 41 Q CA -0.983 54.812 55.803 -0.014 0.000 0.877 41 Q CB 1.985 30.714 28.738 -0.016 0.000 1.315 41 Q HN 0.794 nan 8.270 nan 0.000 0.454 42 G N 0.096 108.889 108.800 -0.011 0.000 2.815 42 G HA2 0.123 4.083 3.960 0.000 0.000 0.215 42 G HA3 0.123 4.083 3.960 0.000 0.000 0.215 42 G C 0.796 175.691 174.900 -0.008 0.000 1.054 42 G CA -0.145 44.947 45.100 -0.013 0.000 0.832 42 G HN 0.468 nan 8.290 nan 0.000 0.557 43 L N 0.012 121.232 121.223 -0.005 0.000 3.497 43 L HA -0.301 4.039 4.340 0.000 0.000 0.054 43 L C 2.151 179.023 176.870 0.004 0.000 4.400 43 L CA 2.908 57.749 54.840 0.001 0.000 0.545 43 L CB -1.907 40.153 42.059 0.003 0.000 3.530 43 L HN 1.183 nan 8.230 nan 0.000 0.785 44 G N -0.398 108.407 108.800 0.008 0.000 3.006 44 G HA2 0.026 3.986 3.960 0.000 0.000 0.195 44 G HA3 0.026 3.986 3.960 0.000 0.000 0.195 44 G C -0.106 174.827 174.900 0.054 0.000 1.034 44 G CA 1.073 46.184 45.100 0.018 0.000 0.807 44 G HN 1.169 nan 8.290 nan 0.000 0.469 45 E N -0.748 119.479 120.200 0.045 0.000 2.381 45 E HA 0.591 4.941 4.350 0.000 0.000 0.281 45 E C -0.772 175.846 176.600 0.030 0.000 1.151 45 E CA 0.039 56.470 56.400 0.052 0.000 0.904 45 E CB 0.705 30.451 29.700 0.077 0.000 1.234 45 E HN 1.363 nan 8.360 nan 0.000 0.427 46 A N 2.028 124.863 122.820 0.025 0.000 2.610 46 A HA 0.301 4.621 4.320 0.000 0.000 0.290 46 A C 0.572 178.163 177.584 0.013 0.000 1.001 46 A CA -0.262 51.783 52.037 0.014 0.000 1.004 46 A CB -0.023 18.982 19.000 0.008 0.000 1.220 46 A HN 0.433 nan 8.150 nan 0.000 0.507 47 K N 0.554 120.965 120.400 0.018 0.000 2.175 47 K HA 0.087 4.407 4.320 0.000 0.000 0.198 47 K C 0.132 176.733 176.600 0.002 0.000 1.052 47 K CA 0.468 56.761 56.287 0.010 0.000 1.053 47 K CB -0.062 32.445 32.500 0.012 0.000 1.399 47 K HN 0.502 nan 8.250 nan 0.000 0.524 48 E N 0.956 121.154 120.200 -0.003 0.000 2.319 48 E HA 0.045 4.395 4.350 0.000 0.000 0.268 48 E C -1.006 175.593 176.600 -0.003 0.000 1.050 48 E CA 0.011 56.407 56.400 -0.007 0.000 0.878 48 E CB 1.017 30.709 29.700 -0.014 0.000 1.066 48 E HN 0.377 nan 8.360 nan 0.000 0.406 49 D N 0.833 121.231 120.400 -0.005 0.000 2.957 49 D HA -0.129 4.511 4.640 0.000 0.000 0.219 49 D C -0.633 175.665 176.300 -0.003 0.000 1.068 49 D CA 0.746 54.744 54.000 -0.004 0.000 0.799 49 D CB -1.001 39.798 40.800 -0.002 0.000 1.078 49 D HN 0.688 nan 8.370 nan 0.000 0.443 50 A N 0.219 123.037 122.820 -0.004 0.000 2.846 50 A HA -0.268 4.052 4.320 0.000 0.000 0.287 50 A C 0.303 177.885 177.584 -0.003 0.000 1.469 50 A CA 1.010 53.045 52.037 -0.004 0.000 0.757 50 A CB -0.792 18.206 19.000 -0.004 0.000 1.033 50 A HN 0.299 nan 8.150 nan 0.000 0.516 51 R N 0.462 120.961 120.500 -0.001 0.000 2.429 51 R HA 0.284 4.624 4.340 0.000 0.000 0.302 51 R C 1.265 177.564 176.300 -0.001 0.000 1.268 51 R CA -0.273 55.828 56.100 0.001 0.000 1.090 51 R CB -0.087 30.216 30.300 0.005 0.000 1.102 51 R HN 0.583 nan 8.270 nan 0.000 0.522 52 I N 1.307 121.876 120.570 -0.003 0.000 2.185 52 I HA -0.127 4.043 4.170 0.000 0.000 0.235 52 I C 1.306 177.420 176.117 -0.005 0.000 1.069 52 I CA 0.407 61.704 61.300 -0.005 0.000 1.354 52 I CB -0.524 37.472 38.000 -0.007 0.000 1.093 52 I HN 0.354 nan 8.210 nan 0.000 0.411 53 L N 1.178 122.397 121.223 -0.006 0.000 3.598 53 L HA -0.197 4.143 4.340 0.000 0.000 0.422 53 L C 0.816 177.679 176.870 -0.012 0.000 1.262 53 L CA 0.582 55.418 54.840 -0.007 0.000 0.889 53 L CB -2.060 39.997 42.059 -0.003 0.000 1.857 53 L HN 0.535 nan 8.230 nan 0.000 0.858 54 E N -1.227 118.965 120.200 -0.014 0.000 2.526 54 E HA 0.029 4.379 4.350 0.000 0.000 0.208 54 E C 1.659 178.247 176.600 -0.021 0.000 0.997 54 E CA -0.356 56.033 56.400 -0.018 0.000 0.961 54 E CB 0.813 30.503 29.700 -0.017 0.000 1.030 54 E HN 0.299 nan 8.360 nan 0.000 0.483 55 K N 1.584 121.973 120.400 -0.018 0.000 2.076 55 K HA 0.046 4.366 4.320 0.000 0.000 0.204 55 K C 1.933 178.520 176.600 -0.022 0.000 1.051 55 K CA 0.968 57.243 56.287 -0.019 0.000 0.949 55 K CB 0.008 32.498 32.500 -0.017 0.000 0.726 55 K HN 0.083 nan 8.250 nan 0.000 0.443 56 A N 1.006 123.815 122.820 -0.020 0.000 2.076 56 A HA -0.076 4.244 4.320 0.000 0.000 0.220 56 A C 2.196 179.760 177.584 -0.034 0.000 1.160 56 A CA 1.808 53.832 52.037 -0.021 0.000 0.653 56 A CB -0.405 18.587 19.000 -0.014 0.000 0.801 56 A HN 0.413 nan 8.150 nan 0.000 0.455 57 A N 0.418 123.217 122.820 -0.034 0.000 1.835 57 A HA -0.076 4.244 4.320 0.000 0.000 0.213 57 A C 2.116 179.668 177.584 -0.054 0.000 1.210 57 A CA 1.594 53.605 52.037 -0.044 0.000 0.605 57 A CB -0.741 18.237 19.000 -0.036 0.000 0.860 57 A HN 0.623 nan 8.150 nan 0.000 0.447 58 Q N -0.000 119.774 119.800 -0.044 0.000 2.291 58 Q HA -0.094 4.246 4.340 0.000 0.000 0.205 58 Q C 1.607 177.577 176.000 -0.050 0.000 0.970 58 Q CA 1.792 57.568 55.803 -0.045 0.000 0.876 58 Q CB -0.473 28.246 28.738 -0.032 0.000 0.935 58 Q HN 0.763 nan 8.270 nan 0.000 0.455 59 E N 0.414 120.586 120.200 -0.046 0.000 2.038 59 E HA -0.191 4.159 4.350 0.000 0.000 0.195 59 E C 1.807 178.358 176.600 -0.082 0.000 1.000 59 E CA 1.289 57.662 56.400 -0.045 0.000 0.803 59 E CB -0.161 29.520 29.700 -0.031 0.000 0.750 59 E HN 0.467 nan 8.360 nan 0.000 0.448 60 L N 0.667 121.830 121.223 -0.100 0.000 2.131 60 L HA -0.095 4.246 4.340 0.000 0.000 0.210 60 L C 2.151 178.909 176.870 -0.187 0.000 1.092 60 L CA 2.021 56.762 54.840 -0.164 0.000 0.759 60 L CB -1.107 40.868 42.059 -0.140 0.000 0.903 60 L HN 0.146 nan 8.230 nan 0.000 0.435 61 A N -0.754 121.989 122.820 -0.128 0.000 2.172 61 A HA -0.102 4.218 4.320 0.000 0.000 0.216 61 A C 2.031 179.554 177.584 -0.102 0.000 1.154 61 A CA 1.034 53.003 52.037 -0.114 0.000 0.701 61 A CB -0.257 18.697 19.000 -0.077 0.000 0.789 61 A HN 0.477 nan 8.150 nan 0.000 0.465 62 L N -0.996 120.168 121.223 -0.099 0.000 2.253 62 L HA 0.113 4.453 4.340 0.000 0.000 0.205 62 L C 2.012 178.821 176.870 -0.101 0.000 1.078 62 L CA 1.063 55.862 54.840 -0.069 0.000 0.805 62 L CB -0.464 41.574 42.059 -0.036 0.000 0.963 62 L HN 0.562 nan 8.230 nan 0.000 0.459 63 I N -3.889 116.555 120.570 -0.209 0.000 3.456 63 I HA -0.018 4.152 4.170 0.000 0.000 0.291 63 I C 1.465 177.315 176.117 -0.446 0.000 1.307 63 I CA 1.256 62.298 61.300 -0.430 0.000 1.333 63 I CB -0.377 37.112 38.000 -0.852 0.000 1.032 63 I HN 0.177 nan 8.210 nan 0.000 0.506 64 T N -1.421 112.958 114.554 -0.293 0.000 3.449 64 T HA 0.503 4.853 4.350 0.000 0.000 0.268 64 T C 1.256 175.877 174.700 -0.132 0.000 0.996 64 T CA 0.731 62.636 62.100 -0.326 0.000 1.125 64 T CB -0.035 68.571 68.868 -0.437 0.000 1.172 64 T HN 0.467 nan 8.240 nan 0.000 0.430 65 G N 0.864 109.599 108.800 -0.107 0.000 2.428 65 G HA2 -0.090 3.870 3.960 0.000 0.000 0.199 65 G HA3 -0.090 3.870 3.960 0.000 0.000 0.199 65 G C 0.019 174.885 174.900 -0.056 0.000 1.005 65 G CA 0.055 45.125 45.100 -0.051 0.000 0.671 65 G HN 0.633 nan 8.290 nan 0.000 0.485 66 Q N 0.108 119.857 119.800 -0.084 0.000 2.297 66 Q HA 0.621 4.961 4.340 0.000 0.000 0.269 66 Q C -0.911 175.038 176.000 -0.085 0.000 1.051 66 Q CA -0.915 54.844 55.803 -0.072 0.000 0.869 66 Q CB 1.171 29.867 28.738 -0.070 0.000 1.346 66 Q HN 0.204 nan 8.270 nan 0.000 0.457 67 K N 1.916 122.276 120.400 -0.066 0.000 2.267 67 K HA 0.302 4.622 4.320 0.000 0.000 0.282 67 K C -2.437 174.124 176.600 -0.065 0.000 1.078 67 K CA -1.539 54.711 56.287 -0.062 0.000 0.903 67 K CB -0.154 32.319 32.500 -0.045 0.000 1.111 67 K HN 0.248 nan 8.250 nan 0.000 0.475 68 P HA -0.074 nan 4.420 nan 0.000 0.267 68 P C -0.807 176.461 177.300 -0.054 0.000 1.195 68 P CA -0.167 62.889 63.100 -0.073 0.000 0.773 68 P CB 0.546 32.200 31.700 -0.075 0.000 0.837 69 A N 2.541 125.332 122.820 -0.049 0.000 2.288 69 A HA 0.416 4.736 4.320 0.000 0.000 0.320 69 A C -0.107 177.458 177.584 -0.033 0.000 1.217 69 A CA -0.741 51.273 52.037 -0.038 0.000 0.840 69 A CB 0.598 19.577 19.000 -0.035 0.000 1.179 69 A HN 0.331 nan 8.150 nan 0.000 0.504 70 V N 3.972 123.870 119.914 -0.027 0.000 2.381 70 V HA 0.116 4.236 4.120 0.000 0.000 0.257 70 V C 0.869 176.952 176.094 -0.018 0.000 1.057 70 V CA -0.049 62.238 62.300 -0.022 0.000 1.013 70 V CB -0.424 31.388 31.823 -0.018 0.000 1.069 70 V HN 0.928 nan 8.190 nan 0.000 0.484 71 T N 6.400 120.943 114.554 -0.018 0.000 2.855 71 T HA 0.335 4.685 4.350 0.000 0.000 0.314 71 T C 0.281 174.975 174.700 -0.010 0.000 1.077 71 T CA -0.085 62.006 62.100 -0.015 0.000 1.095 71 T CB 0.440 69.299 68.868 -0.015 0.000 0.987 71 T HN 0.642 nan 8.240 nan 0.000 0.546 72 R N 0.172 120.667 120.500 -0.008 0.000 2.744 72 R HA 0.606 4.946 4.340 0.000 0.000 0.279 72 R C -0.640 175.658 176.300 -0.003 0.000 0.977 72 R CA -0.973 55.124 56.100 -0.005 0.000 0.906 72 R CB 1.885 32.182 30.300 -0.005 0.000 1.197 72 R HN 0.722 nan 8.270 nan 0.000 0.463 73 A N 2.252 125.073 122.820 0.001 0.000 2.520 73 A HA 0.074 4.394 4.320 0.000 0.000 0.245 73 A C 0.551 178.136 177.584 0.002 0.000 1.072 73 A CA 0.258 52.297 52.037 0.004 0.000 0.761 73 A CB 0.324 19.330 19.000 0.009 0.000 1.004 73 A HN 0.801 nan 8.150 nan 0.000 0.499 74 K N 1.756 122.157 120.400 0.001 0.000 2.063 74 K HA 0.042 4.362 4.320 0.000 0.000 0.204 74 K C 0.643 177.244 176.600 0.002 0.000 1.039 74 K CA 0.903 57.190 56.287 0.000 0.000 0.957 74 K CB -0.021 32.478 32.500 -0.001 0.000 0.764 74 K HN 0.691 nan 8.250 nan 0.000 0.447 75 K N 0.704 121.107 120.400 0.004 0.000 2.450 75 K HA 0.255 4.575 4.320 0.000 0.000 0.248 75 K C -0.444 176.163 176.600 0.010 0.000 1.056 75 K CA -0.644 55.646 56.287 0.006 0.000 0.974 75 K CB 1.638 34.142 32.500 0.007 0.000 1.334 75 K HN 0.024 nan 8.250 nan 0.000 0.516 76 S N 0.860 116.568 115.700 0.012 0.000 2.566 76 S HA 0.358 4.828 4.470 0.000 0.000 0.324 76 S C -0.223 174.392 174.600 0.024 0.000 1.081 76 S CA -0.862 57.348 58.200 0.017 0.000 1.105 76 S CB 0.338 63.545 63.200 0.012 0.000 0.981 76 S HN 0.334 nan 8.310 nan 0.000 0.464 77 I N 3.853 124.445 120.570 0.036 0.000 2.347 77 I HA 0.137 4.307 4.170 0.000 0.000 0.294 77 I C 1.593 177.744 176.117 0.056 0.000 1.090 77 I CA 0.156 61.487 61.300 0.052 0.000 1.314 77 I CB 0.646 38.692 38.000 0.075 0.000 1.423 77 I HN 0.888 nan 8.210 nan 0.000 0.503 78 S N 5.716 121.442 115.700 0.043 0.000 2.338 78 S HA -0.167 4.303 4.470 0.000 0.000 0.218 78 S C 1.536 176.163 174.600 0.045 0.000 1.032 78 S CA 1.613 59.832 58.200 0.031 0.000 0.999 78 S CB 0.025 63.238 63.200 0.021 0.000 0.905 78 S HN 0.726 nan 8.310 nan 0.000 0.439 79 N N 0.007 118.749 118.700 0.071 0.000 2.405 79 N HA -0.028 4.712 4.740 0.000 0.000 0.189 79 N C -0.311 175.311 175.510 0.186 0.000 1.021 79 N CA 0.855 53.967 53.050 0.104 0.000 0.891 79 N CB -0.158 38.396 38.487 0.111 0.000 0.955 79 N HN 0.407 nan 8.380 nan 0.000 0.443 80 F N 0.436 120.385 119.950 -0.002 0.000 3.034 80 F HA 0.246 4.773 4.527 0.000 0.000 0.371 80 F C 0.176 175.974 175.800 -0.002 0.000 1.233 80 F CA -0.901 57.098 58.000 -0.002 0.000 1.134 80 F CB 0.643 39.642 39.000 -0.002 0.000 1.495 80 F HN -0.224 nan 8.300 nan 0.000 0.563 81 K N 2.089 122.425 120.400 -0.108 0.000 2.404 81 K HA -0.267 4.053 4.320 0.000 0.000 0.130 81 K C -0.195 176.419 176.600 0.025 0.000 1.402 81 K CA 1.221 57.470 56.287 -0.063 0.000 0.717 81 K CB -0.780 31.655 32.500 -0.107 0.000 0.512 81 K HN 0.574 nan 8.250 nan 0.000 1.009 82 L N 1.467 122.707 121.223 0.028 0.000 3.604 82 L HA -0.281 4.059 4.340 0.000 0.000 0.441 82 L C 0.805 177.695 176.870 0.034 0.000 1.182 82 L CA 1.042 55.901 54.840 0.031 0.000 0.725 82 L CB -0.390 41.693 42.059 0.040 0.000 0.985 82 L HN 0.464 nan 8.230 nan 0.000 0.791 83 R N 1.545 122.057 120.500 0.020 0.000 2.909 83 R HA 0.475 4.815 4.340 0.000 0.000 0.262 83 R C 0.175 176.482 176.300 0.012 0.000 1.095 83 R CA -0.840 55.270 56.100 0.018 0.000 0.965 83 R CB 0.929 31.238 30.300 0.014 0.000 1.300 83 R HN 0.490 nan 8.270 nan 0.000 0.442 84 K N -1.230 119.175 120.400 0.009 0.000 7.382 84 K HA -0.274 4.046 4.320 0.000 0.000 0.476 84 K C 0.577 177.180 176.600 0.004 0.000 0.371 84 K CA 1.709 57.999 56.287 0.005 0.000 1.942 84 K CB -1.167 31.335 32.500 0.003 0.000 0.717 84 K HN 0.805 nan 8.250 nan 0.000 0.835 85 G N -2.161 106.642 108.800 0.004 0.000 2.677 85 G HA2 0.533 4.493 3.960 0.000 0.000 0.283 85 G HA3 0.533 4.493 3.960 0.000 0.000 0.283 85 G C -0.062 174.840 174.900 0.003 0.000 1.221 85 G CA -0.065 45.037 45.100 0.003 0.000 0.851 85 G HN 0.125 nan 8.290 nan 0.000 0.504 86 M N -0.915 118.686 119.600 0.001 0.000 7.319 86 M HA -0.247 4.233 4.480 0.000 0.000 0.292 86 M C -1.175 175.127 176.300 0.003 0.000 0.480 86 M CA 1.768 57.069 55.300 0.001 0.000 1.311 86 M CB -3.174 29.427 32.600 0.001 0.000 0.421 86 M HN 0.548 nan 8.290 nan 0.000 0.545 87 P HA -0.142 nan 4.420 nan 0.000 0.297 87 P C -0.566 176.737 177.300 0.005 0.000 1.931 87 P CA 1.512 64.618 63.100 0.010 0.000 1.738 87 P CB 0.018 31.729 31.700 0.018 0.000 0.295 88 I N -2.627 117.946 120.570 0.005 0.000 3.004 88 I HA 0.540 4.710 4.170 0.000 0.000 0.305 88 I C 0.305 176.419 176.117 -0.004 0.000 1.312 88 I CA 0.081 61.380 61.300 -0.001 0.000 0.992 88 I CB 2.404 40.403 38.000 -0.002 0.000 1.282 88 I HN 0.556 nan 8.210 nan 0.000 0.449 89 G N 3.924 112.718 108.800 -0.011 0.000 5.310 89 G HA2 0.217 4.177 3.960 0.000 0.000 0.203 89 G HA3 0.217 4.177 3.960 0.000 0.000 0.203 89 G C -0.624 174.263 174.900 -0.021 0.000 0.800 89 G CA -0.425 44.667 45.100 -0.014 0.000 0.754 89 G HN 0.305 nan 8.290 nan 0.000 0.308 90 L N 1.397 122.605 121.223 -0.024 0.000 3.574 90 L HA -0.106 4.234 4.340 0.000 0.000 0.416 90 L C 0.781 177.626 176.870 -0.042 0.000 1.112 90 L CA 1.009 55.828 54.840 -0.035 0.000 0.745 90 L CB -0.094 41.941 42.059 -0.040 0.000 1.110 90 L HN 0.377 nan 8.230 nan 0.000 0.747 91 R N 3.839 124.312 120.500 -0.046 0.000 2.502 91 R HA 0.611 4.951 4.340 0.000 0.000 0.298 91 R C -1.790 174.473 176.300 -0.062 0.000 1.018 91 R CA -0.513 55.556 56.100 -0.050 0.000 0.899 91 R CB 1.609 31.886 30.300 -0.038 0.000 1.181 91 R HN 0.351 nan 8.270 nan 0.000 0.444 92 V N 3.584 123.448 119.914 -0.083 0.000 2.667 92 V HA 0.660 4.780 4.120 0.000 0.000 0.308 92 V C -0.763 175.274 176.094 -0.096 0.000 1.048 92 V CA -0.214 62.028 62.300 -0.096 0.000 0.928 92 V CB 2.424 34.167 31.823 -0.132 0.000 1.004 92 V HN 0.865 nan 8.190 nan 0.000 0.444 93 T N 7.316 121.820 114.554 -0.083 0.000 2.829 93 T HA 0.691 5.041 4.350 0.000 0.000 0.280 93 T C -0.805 173.848 174.700 -0.079 0.000 0.999 93 T CA -0.316 61.740 62.100 -0.072 0.000 0.983 93 T CB 1.095 69.932 68.868 -0.051 0.000 0.968 93 T HN 0.647 nan 8.240 nan 0.000 0.446 94 L N 2.020 123.196 121.223 -0.078 0.000 2.408 94 L HA 0.812 5.152 4.340 0.000 0.000 0.268 94 L C -0.283 176.538 176.870 -0.083 0.000 0.986 94 L CA -1.257 53.538 54.840 -0.074 0.000 0.820 94 L CB 1.795 43.808 42.059 -0.076 0.000 1.303 94 L HN 0.400 nan 8.230 nan 0.000 0.411 95 R N 1.330 121.782 120.500 -0.080 0.000 2.836 95 R HA 0.653 4.993 4.340 0.000 0.000 0.269 95 R C -0.504 175.737 176.300 -0.100 0.000 1.010 95 R CA -1.146 54.887 56.100 -0.112 0.000 0.930 95 R CB 2.325 32.586 30.300 -0.065 0.000 1.218 95 R HN 0.821 nan 8.270 nan 0.000 0.473 96 R N 0.288 120.708 120.500 -0.134 0.000 3.403 96 R HA -0.341 3.999 4.340 0.000 0.000 0.623 96 R C 0.053 176.417 176.300 0.107 0.000 0.241 96 R CA 1.778 57.879 56.100 0.003 0.000 1.918 96 R CB -1.552 28.830 30.300 0.137 0.000 0.824 96 R HN 0.687 nan 8.270 nan 0.000 0.636 97 D N 0.729 121.297 120.400 0.279 0.000 2.303 97 D HA -0.236 4.404 4.640 0.000 0.000 0.190 97 D C 2.083 178.513 176.300 0.216 0.000 1.011 97 D CA 2.671 56.846 54.000 0.291 0.000 0.860 97 D CB -0.256 40.649 40.800 0.175 0.000 0.961 97 D HN 0.363 nan 8.370 nan 0.000 0.453 98 R N 0.060 120.631 120.500 0.118 0.000 2.096 98 R HA -0.151 4.189 4.340 0.000 0.000 0.240 98 R C 2.353 178.714 176.300 0.102 0.000 1.139 98 R CA 1.173 57.325 56.100 0.088 0.000 0.952 98 R CB -1.232 29.087 30.300 0.032 0.000 0.854 98 R HN 0.432 nan 8.270 nan 0.000 0.436 99 M N -0.342 119.272 119.600 0.024 0.000 2.126 99 M HA -0.212 4.268 4.480 0.000 0.000 0.259 99 M C 1.925 178.286 176.300 0.102 0.000 1.073 99 M CA 1.977 57.267 55.300 -0.017 0.000 1.103 99 M CB -0.444 31.994 32.600 -0.268 0.000 1.284 99 M HN 0.106 nan 8.290 nan 0.000 0.420 100 W N 0.684 122.061 121.300 0.127 0.000 2.289 100 W HA -0.333 4.327 4.660 0.000 0.000 0.331 100 W C 2.413 178.999 176.519 0.110 0.000 1.283 100 W CA 1.603 59.014 57.345 0.109 0.000 1.252 100 W CB -0.750 28.760 29.460 0.083 0.000 1.153 100 W HN 0.361 nan 8.180 nan 0.000 0.467 101 I N -0.173 120.622 120.570 0.375 0.000 2.145 101 I HA -0.405 3.765 4.170 0.000 0.000 0.244 101 I C 2.430 178.690 176.117 0.239 0.000 1.075 101 I CA 2.082 63.532 61.300 0.250 0.000 1.332 101 I CB -0.528 37.590 38.000 0.196 0.000 1.033 101 I HN 0.112 nan 8.210 nan 0.000 0.410 102 F N 1.058 121.085 119.950 0.128 0.000 2.171 102 F HA -0.228 4.299 4.527 0.000 0.000 0.300 102 F C 2.092 177.984 175.800 0.154 0.000 1.090 102 F CA 1.558 59.629 58.000 0.118 0.000 1.293 102 F CB -0.155 38.888 39.000 0.071 0.000 1.013 102 F HN -0.013 nan 8.300 nan 0.000 0.486 103 L N 0.258 121.440 121.223 -0.068 0.000 2.046 103 L HA -0.205 4.135 4.340 0.000 0.000 0.208 103 L C 2.452 179.258 176.870 -0.106 0.000 1.077 103 L CA 1.690 56.446 54.840 -0.140 0.000 0.747 103 L CB -0.682 41.481 42.059 0.172 0.000 0.896 103 L HN 0.195 nan 8.230 nan 0.000 0.432 104 E N 0.939 121.157 120.200 0.031 0.000 2.049 104 E HA -0.242 4.108 4.350 0.000 0.000 0.198 104 E C 1.696 178.263 176.600 -0.056 0.000 1.007 104 E CA 1.603 58.012 56.400 0.016 0.000 0.809 104 E CB 0.061 29.801 29.700 0.067 0.000 0.749 104 E HN 0.290 nan 8.360 nan 0.000 0.450 105 K N -0.353 120.020 120.400 -0.045 0.000 2.476 105 K HA 0.049 4.369 4.320 0.000 0.000 0.196 105 K C 1.280 177.805 176.600 -0.125 0.000 1.025 105 K CA 0.069 56.333 56.287 -0.039 0.000 1.138 105 K CB 0.316 32.854 32.500 0.063 0.000 0.860 105 K HN 0.156 nan 8.250 nan 0.000 0.515 106 L N -0.528 120.531 121.223 -0.274 0.000 2.388 106 L HA 0.138 4.478 4.340 0.000 0.000 0.209 106 L C 1.419 178.058 176.870 -0.385 0.000 1.061 106 L CA 1.084 55.679 54.840 -0.408 0.000 0.834 106 L CB 0.151 41.801 42.059 -0.682 0.000 1.029 106 L HN 0.043 nan 8.230 nan 0.000 0.473 107 L N -0.478 120.538 121.223 -0.344 0.000 2.168 107 L HA 0.047 4.387 4.340 0.000 0.000 0.203 107 L C 1.856 178.563 176.870 -0.272 0.000 1.078 107 L CA 1.041 55.663 54.840 -0.364 0.000 0.780 107 L CB -0.446 41.389 42.059 -0.374 0.000 0.939 107 L HN 0.291 nan 8.230 nan 0.000 0.451 108 N N -1.065 117.517 118.700 -0.197 0.000 2.300 108 N HA -0.087 4.653 4.740 0.000 0.000 0.179 108 N C 1.428 176.839 175.510 -0.165 0.000 1.016 108 N CA 0.799 53.759 53.050 -0.151 0.000 0.876 108 N CB 0.428 38.857 38.487 -0.096 0.000 0.979 108 N HN 0.033 nan 8.380 nan 0.000 0.432 109 V N -0.472 119.329 119.914 -0.188 0.000 3.097 109 V HA 0.269 4.389 4.120 0.000 0.000 0.223 109 V C 1.998 177.929 176.094 -0.272 0.000 1.199 109 V CA 0.759 62.947 62.300 -0.185 0.000 1.260 109 V CB -1.003 30.747 31.823 -0.123 0.000 1.155 109 V HN 0.156 nan 8.190 nan 0.000 0.509 110 A N 0.655 123.269 122.820 -0.343 0.000 1.894 110 A HA -0.262 4.058 4.320 0.000 0.000 0.220 110 A C 2.163 179.470 177.584 -0.462 0.000 1.237 110 A CA 2.674 54.408 52.037 -0.506 0.000 0.660 110 A CB -0.883 17.680 19.000 -0.728 0.000 0.835 110 A HN 0.484 nan 8.150 nan 0.000 0.461 111 L N -0.935 119.994 121.223 -0.490 0.000 2.007 111 L HA -0.082 4.258 4.340 0.000 0.000 0.205 111 L C -0.341 176.058 176.870 -0.785 0.000 1.073 111 L CA 1.339 55.764 54.840 -0.690 0.000 0.744 111 L CB -1.728 39.898 42.059 -0.721 0.000 0.898 111 L HN 0.207 nan 8.230 nan 0.000 0.435 112 P HA -0.135 nan 4.420 nan 0.000 0.219 112 P C -0.220 176.898 177.300 -0.304 0.000 1.144 112 P CA 1.481 64.339 63.100 -0.404 0.000 0.806 112 P CB 0.143 31.692 31.700 -0.252 0.000 0.771 113 R N -1.615 118.769 120.500 -0.194 0.000 2.629 113 R HA 0.325 4.665 4.340 0.000 0.000 0.266 113 R C -0.705 175.489 176.300 -0.177 0.000 1.051 113 R CA -0.856 55.119 56.100 -0.209 0.000 0.895 113 R CB 1.391 31.604 30.300 -0.145 0.000 1.246 113 R HN -0.231 nan 8.270 nan 0.000 0.459 114 I N 4.198 124.648 120.570 -0.200 0.000 3.184 114 I HA 0.100 4.270 4.170 0.000 0.000 0.311 114 I C 0.802 176.932 176.117 0.022 0.000 1.243 114 I CA 0.276 61.529 61.300 -0.077 0.000 1.393 114 I CB -1.625 36.365 38.000 -0.016 0.000 1.471 114 I HN 0.710 nan 8.210 nan 0.000 0.540 115 R N 0.709 121.207 120.500 -0.004 0.000 3.596 115 R HA -0.286 4.054 4.340 0.000 0.000 0.259 115 R C 0.999 177.323 176.300 0.039 0.000 0.674 115 R CA 2.336 58.447 56.100 0.018 0.000 1.213 115 R CB -1.172 29.147 30.300 0.032 0.000 0.823 115 R HN 0.374 nan 8.270 nan 0.000 0.604 116 D N -0.241 120.204 120.400 0.074 0.000 2.435 116 D HA 0.162 4.802 4.640 0.000 0.000 0.257 116 D C 0.341 176.761 176.300 0.199 0.000 1.290 116 D CA 0.786 54.842 54.000 0.092 0.000 0.994 116 D CB -0.011 40.826 40.800 0.062 0.000 1.014 116 D HN 0.224 nan 8.370 nan 0.000 0.378 117 F N 0.861 120.800 119.950 -0.019 0.000 2.121 117 F HA -0.264 4.263 4.527 0.000 0.000 0.470 117 F C 0.721 176.510 175.800 -0.018 0.000 1.232 117 F CA -0.094 57.892 58.000 -0.024 0.000 1.518 117 F CB 0.094 39.068 39.000 -0.044 0.000 2.410 117 F HN -0.034 nan 8.300 nan 0.000 0.729 118 R N 3.127 123.464 120.500 -0.271 0.000 2.105 118 R HA 0.415 4.755 4.340 0.000 0.000 0.214 118 R C 1.301 177.404 176.300 -0.329 0.000 1.091 118 R CA 0.642 56.639 56.100 -0.171 0.000 1.007 118 R CB 0.340 30.569 30.300 -0.118 0.000 0.912 118 R HN 0.789 nan 8.270 nan 0.000 0.450 119 G N -0.321 107.983 108.800 -0.827 0.000 2.635 119 G HA2 0.420 4.380 3.960 0.000 0.000 0.194 119 G HA3 0.420 4.380 3.960 0.000 0.000 0.194 119 G C -1.743 172.583 174.900 -0.957 0.000 1.198 119 G CA -0.727 43.936 45.100 -0.728 0.000 0.972 119 G HN -0.034 nan 8.290 nan 0.000 0.520 120 L N 1.307 122.300 121.223 -0.383 0.000 2.385 120 L HA 0.424 4.764 4.340 0.000 0.000 0.273 120 L C -0.177 176.712 176.870 0.032 0.000 0.990 120 L CA -0.944 53.769 54.840 -0.212 0.000 0.821 120 L CB 2.095 44.014 42.059 -0.234 0.000 1.279 120 L HN 0.553 nan 8.230 nan 0.000 0.412 121 N N 5.377 124.130 118.700 0.088 0.000 2.394 121 N HA -0.013 4.727 4.740 0.000 0.000 0.277 121 N C -1.918 173.821 175.510 0.381 0.000 1.346 121 N CA -0.567 52.589 53.050 0.177 0.000 0.910 121 N CB 0.913 39.465 38.487 0.107 0.000 1.201 121 N HN 0.353 nan 8.380 nan 0.000 0.488 122 P HA 0.096 nan 4.420 nan 0.000 0.246 122 P C -0.528 177.012 177.300 0.401 0.000 1.686 122 P CA 0.428 63.861 63.100 0.556 0.000 0.867 122 P CB -0.483 31.412 31.700 0.326 0.000 1.733 123 N N -1.413 117.505 118.700 0.363 0.000 2.116 123 N HA 0.099 4.839 4.740 0.000 0.000 0.230 123 N C 1.121 176.760 175.510 0.215 0.000 1.326 123 N CA 0.003 53.214 53.050 0.267 0.000 0.867 123 N CB 0.588 39.167 38.487 0.153 0.000 1.174 123 N HN -0.140 nan 8.380 nan 0.000 0.506 124 S N -0.202 115.615 115.700 0.195 0.000 2.425 124 S HA 0.020 4.490 4.470 0.000 0.000 0.225 124 S C 1.125 175.675 174.600 -0.084 0.000 1.024 124 S CA 0.668 58.802 58.200 -0.110 0.000 0.951 124 S CB -0.118 62.726 63.200 -0.592 0.000 0.796 124 S HN 0.274 nan 8.310 nan 0.000 0.498 125 F N 1.828 121.976 119.950 0.330 0.000 2.046 125 F HA -0.061 4.467 4.527 0.000 0.000 0.297 125 F C 1.713 177.572 175.800 0.099 0.000 1.123 125 F CA 0.947 59.078 58.000 0.218 0.000 1.199 125 F CB -0.914 38.202 39.000 0.194 0.000 0.972 125 F HN 0.135 nan 8.300 nan 0.000 0.474 126 D N -1.267 119.359 120.400 0.377 0.000 3.046 126 D HA -0.164 4.476 4.640 0.000 0.000 0.210 126 D C 1.107 177.488 176.300 0.135 0.000 1.124 126 D CA 1.441 55.558 54.000 0.196 0.000 0.986 126 D CB -1.164 39.706 40.800 0.116 0.000 1.118 126 D HN 0.694 nan 8.370 nan 0.000 0.416 127 G N -1.089 107.803 108.800 0.154 0.000 3.047 127 G HA2 -0.281 3.679 3.960 0.000 0.000 0.203 127 G HA3 -0.281 3.679 3.960 0.000 0.000 0.203 127 G C -0.102 174.850 174.900 0.086 0.000 1.444 127 G CA -0.087 45.058 45.100 0.075 0.000 1.020 127 G HN 0.340 nan 8.290 nan 0.000 0.563 128 R N 2.893 123.446 120.500 0.089 0.000 2.763 128 R HA 0.256 4.596 4.340 0.000 0.000 0.348 128 R C 1.327 177.693 176.300 0.110 0.000 0.826 128 R CA 0.440 56.585 56.100 0.076 0.000 1.109 128 R CB -1.137 29.198 30.300 0.060 0.000 0.889 128 R HN 1.065 nan 8.270 nan 0.000 0.402 129 G N 3.939 112.789 108.800 0.084 0.000 2.497 129 G HA2 -0.166 3.794 3.960 0.000 0.000 0.228 129 G HA3 -0.166 3.794 3.960 0.000 0.000 0.228 129 G C 0.034 175.018 174.900 0.141 0.000 1.190 129 G CA -0.073 45.086 45.100 0.099 0.000 0.857 129 G HN 0.873 nan 8.290 nan 0.000 0.526 130 N N -1.200 117.618 118.700 0.198 0.000 5.558 130 N HA -0.204 4.536 4.740 0.000 0.000 0.377 130 N C -0.993 174.670 175.510 0.255 0.000 1.295 130 N CA 0.814 53.988 53.050 0.207 0.000 2.509 130 N CB -0.498 38.053 38.487 0.107 0.000 0.579 130 N HN 0.877 nan 8.380 nan 0.000 0.690 131 Y N 0.418 120.720 120.300 0.003 0.000 2.605 131 Y HA 0.607 5.157 4.550 0.000 0.000 0.343 131 Y C -0.983 174.845 175.900 -0.120 0.000 1.036 131 Y CA -0.721 57.264 58.100 -0.193 0.000 1.065 131 Y CB 1.733 39.925 38.460 -0.446 0.000 1.288 131 Y HN 0.594 nan 8.280 nan 0.000 0.481 132 N N 2.981 121.132 118.700 -0.915 0.000 2.324 132 N HA 0.541 5.281 4.740 0.000 0.000 0.285 132 N C -2.198 172.873 175.510 -0.732 0.000 1.076 132 N CA -0.369 52.347 53.050 -0.557 0.000 0.864 132 N CB 2.464 40.765 38.487 -0.309 0.000 1.632 132 N HN 0.655 nan 8.380 nan 0.000 0.478 133 L N -1.251 119.818 121.223 -0.258 0.000 2.415 133 L HA 1.010 5.350 4.340 0.000 0.000 0.256 133 L C -0.156 176.720 176.870 0.010 0.000 1.010 133 L CA -0.881 53.903 54.840 -0.093 0.000 0.826 133 L CB 1.796 43.944 42.059 0.148 0.000 1.405 133 L HN 0.446 nan 8.230 nan 0.000 0.410 134 G N 1.456 110.271 108.800 0.024 0.000 2.617 134 G HA2 0.680 4.640 3.960 0.000 0.000 0.306 134 G HA3 0.680 4.640 3.960 0.000 0.000 0.306 134 G C -1.577 173.363 174.900 0.067 0.000 1.360 134 G CA -0.668 44.458 45.100 0.044 0.000 0.983 134 G HN 0.513 nan 8.290 nan 0.000 0.496 135 L N 1.502 122.778 121.223 0.087 0.000 2.360 135 L HA 0.547 4.887 4.340 0.000 0.000 0.271 135 L C 1.735 178.646 176.870 0.070 0.000 1.057 135 L CA -0.704 54.188 54.840 0.088 0.000 0.803 135 L CB 1.420 43.552 42.059 0.122 0.000 1.207 135 L HN 0.506 nan 8.230 nan 0.000 0.445 136 R N 0.547 121.083 120.500 0.060 0.000 2.090 136 R HA 0.171 4.511 4.340 0.000 0.000 0.219 136 R C 0.080 176.415 176.300 0.058 0.000 1.100 136 R CA 0.616 56.746 56.100 0.051 0.000 0.991 136 R CB 0.298 30.625 30.300 0.044 0.000 0.893 136 R HN 0.704 nan 8.270 nan 0.000 0.443 137 E N -0.062 120.177 120.200 0.065 0.000 2.518 137 E HA 0.115 4.466 4.350 0.000 0.000 0.248 137 E C 0.787 177.458 176.600 0.119 0.000 1.028 137 E CA -0.395 56.050 56.400 0.076 0.000 0.922 137 E CB 0.858 30.595 29.700 0.062 0.000 1.299 137 E HN 0.055 nan 8.360 nan 0.000 0.457 138 Q N -0.222 119.662 119.800 0.141 0.000 2.181 138 Q HA -0.009 4.331 4.340 0.000 0.000 0.244 138 Q C 1.607 177.768 176.000 0.268 0.000 0.745 138 Q CA 0.231 56.178 55.803 0.240 0.000 0.934 138 Q CB -0.174 28.662 28.738 0.163 0.000 1.220 138 Q HN 0.431 nan 8.270 nan 0.000 0.478 139 L N 1.270 122.589 121.223 0.161 0.000 2.450 139 L HA 0.078 4.418 4.340 0.000 0.000 0.224 139 L C 2.065 178.999 176.870 0.106 0.000 1.149 139 L CA 1.144 56.072 54.840 0.146 0.000 0.816 139 L CB -1.251 40.893 42.059 0.141 0.000 0.932 139 L HN 0.394 nan 8.230 nan 0.000 0.449 140 I N -3.834 116.758 120.570 0.036 0.000 3.551 140 I HA 0.171 4.341 4.170 0.000 0.000 0.307 140 I C -0.309 175.609 176.117 -0.331 0.000 1.215 140 I CA 0.108 61.322 61.300 -0.143 0.000 1.195 140 I CB -0.928 36.940 38.000 -0.221 0.000 0.998 140 I HN -0.026 nan 8.210 nan 0.000 0.510 141 F N 1.949 121.916 119.950 0.029 0.000 2.546 141 F HA 0.491 5.018 4.527 0.000 0.000 0.320 141 F C -1.460 174.358 175.800 0.029 0.000 1.076 141 F CA -2.231 55.792 58.000 0.038 0.000 0.928 141 F CB 1.452 40.498 39.000 0.078 0.000 1.189 141 F HN -0.221 nan 8.300 nan 0.000 0.465 142 P HA -0.116 nan 4.420 nan 0.000 0.223 142 P C 0.534 177.907 177.300 0.122 0.000 1.151 142 P CA 1.364 64.537 63.100 0.122 0.000 0.787 142 P CB 0.284 32.042 31.700 0.096 0.000 0.788 143 E N -0.781 119.514 120.200 0.157 0.000 2.299 143 E HA 0.005 4.355 4.350 0.000 0.000 0.193 143 E C 0.956 177.607 176.600 0.085 0.000 0.998 143 E CA 0.241 56.700 56.400 0.098 0.000 0.851 143 E CB -0.123 29.620 29.700 0.071 0.000 0.795 143 E HN 0.289 nan 8.360 nan 0.000 0.492 144 I N 1.526 122.169 120.570 0.121 0.000 2.603 144 I HA 0.128 4.298 4.170 0.000 0.000 0.300 144 I C 0.381 176.561 176.117 0.104 0.000 1.017 144 I CA -0.629 60.731 61.300 0.099 0.000 1.098 144 I CB 1.917 39.979 38.000 0.103 0.000 1.279 144 I HN -0.028 nan 8.210 nan 0.000 0.437 145 T N 3.136 117.742 114.554 0.088 0.000 2.861 145 T HA 0.266 4.616 4.350 0.000 0.000 0.265 145 T C 0.349 175.140 174.700 0.152 0.000 1.104 145 T CA 0.331 62.495 62.100 0.107 0.000 0.987 145 T CB 0.202 69.123 68.868 0.088 0.000 2.051 145 T HN 0.555 nan 8.240 nan 0.000 0.570 146 Y N 0.659 120.972 120.300 0.022 0.000 2.512 146 Y HA 0.216 4.766 4.550 0.000 0.000 0.268 146 Y C 1.322 177.231 175.900 0.016 0.000 1.102 146 Y CA 0.467 58.578 58.100 0.019 0.000 1.261 146 Y CB 0.396 38.864 38.460 0.014 0.000 1.250 146 Y HN 0.666 nan 8.280 nan 0.000 0.506 147 D N -0.384 120.038 120.400 0.036 0.000 2.328 147 D HA 0.015 4.655 4.640 0.000 0.000 0.221 147 D C 1.424 177.695 176.300 -0.049 0.000 1.072 147 D CA 0.432 54.413 54.000 -0.032 0.000 0.850 147 D CB 0.116 40.948 40.800 0.053 0.000 0.922 147 D HN 0.427 nan 8.370 nan 0.000 0.516 148 M N 0.619 120.193 119.600 -0.043 0.000 2.449 148 M HA 0.192 4.672 4.480 0.000 0.000 0.262 148 M C -0.190 176.076 176.300 -0.058 0.000 1.152 148 M CA -0.007 55.272 55.300 -0.035 0.000 1.104 148 M CB 0.866 33.463 32.600 -0.005 0.000 1.416 148 M HN -0.076 nan 8.290 nan 0.000 0.519 149 V N 0.642 120.500 119.914 -0.093 0.000 2.607 149 V HA 0.436 4.556 4.120 0.000 0.000 0.289 149 V C 0.113 176.111 176.094 -0.159 0.000 1.053 149 V CA 0.049 62.287 62.300 -0.102 0.000 0.996 149 V CB 0.844 32.618 31.823 -0.082 0.000 0.995 149 V HN 0.574 nan 8.190 nan 0.000 0.476 150 D N 3.471 123.809 120.400 -0.103 0.000 2.526 150 D HA 0.246 4.886 4.640 0.000 0.000 0.293 150 D C 0.709 176.969 176.300 -0.067 0.000 1.081 150 D CA 0.774 54.715 54.000 -0.098 0.000 0.924 150 D CB 0.925 41.686 40.800 -0.065 0.000 1.498 150 D HN 0.908 nan 8.370 nan 0.000 0.497 151 A N 1.678 124.474 122.820 -0.040 0.000 2.310 151 A HA 0.535 4.855 4.320 0.000 0.000 0.304 151 A C -0.237 177.344 177.584 -0.004 0.000 1.231 151 A CA -0.584 51.442 52.037 -0.018 0.000 0.799 151 A CB 0.653 19.647 19.000 -0.010 0.000 1.162 151 A HN 0.220 nan 8.150 nan 0.000 0.486 152 L N 2.334 123.561 121.223 0.006 0.000 2.483 152 L HA 0.374 4.714 4.340 0.000 0.000 0.276 152 L C 0.868 177.753 176.870 0.026 0.000 1.213 152 L CA 0.418 55.272 54.840 0.024 0.000 0.843 152 L CB 0.404 42.484 42.059 0.035 0.000 1.107 152 L HN 0.859 nan 8.230 nan 0.000 0.487 153 R N 2.367 122.888 120.500 0.036 0.000 4.635 153 R HA 0.139 4.479 4.340 0.000 0.000 0.305 153 R C -0.877 175.452 176.300 0.048 0.000 0.882 153 R CA 0.150 56.270 56.100 0.034 0.000 1.298 153 R CB -0.349 29.964 30.300 0.022 0.000 1.324 153 R HN 0.755 nan 8.270 nan 0.000 0.544 154 G N 2.476 111.309 108.800 0.056 0.000 2.882 154 G HA2 0.740 4.700 3.960 0.000 0.000 0.164 154 G HA3 0.740 4.700 3.960 0.000 0.000 0.164 154 G C -0.340 174.598 174.900 0.064 0.000 1.429 154 G CA 0.117 45.265 45.100 0.080 0.000 1.059 154 G HN 0.554 nan 8.290 nan 0.000 0.581 155 M N -1.666 117.981 119.600 0.078 0.000 3.147 155 M HA 0.490 4.970 4.480 0.000 0.000 0.276 155 M C -2.587 173.753 176.300 0.067 0.000 1.211 155 M CA -1.360 53.974 55.300 0.056 0.000 0.820 155 M CB 1.019 33.645 32.600 0.044 0.000 1.621 155 M HN 0.436 nan 8.290 nan 0.000 0.507 156 D N 0.795 121.222 120.400 0.045 0.000 2.757 156 D HA 0.700 5.340 4.640 0.000 0.000 0.249 156 D C -0.675 175.652 176.300 0.046 0.000 1.168 156 D CA -0.542 53.484 54.000 0.043 0.000 0.870 156 D CB 1.296 42.100 40.800 0.008 0.000 1.411 156 D HN 1.008 nan 8.370 nan 0.000 0.525 157 I N -1.291 119.328 120.570 0.082 0.000 2.577 157 I HA 0.888 5.058 4.170 0.000 0.000 0.305 157 I C -0.876 175.283 176.117 0.069 0.000 0.986 157 I CA -1.160 60.200 61.300 0.100 0.000 1.189 157 I CB 1.917 40.046 38.000 0.215 0.000 1.355 157 I HN 0.491 nan 8.210 nan 0.000 0.476 158 A N 5.032 127.889 122.820 0.061 0.000 2.355 158 A HA 0.784 5.104 4.320 0.000 0.000 0.324 158 A C -1.034 176.596 177.584 0.076 0.000 1.117 158 A CA -0.659 51.401 52.037 0.039 0.000 0.785 158 A CB 1.839 20.843 19.000 0.006 0.000 1.254 158 A HN 0.923 nan 8.150 nan 0.000 0.453 159 V N 3.147 123.112 119.914 0.084 0.000 2.733 159 V HA 0.646 4.766 4.120 0.000 0.000 0.306 159 V C -1.111 175.029 176.094 0.077 0.000 1.084 159 V CA -0.382 61.976 62.300 0.097 0.000 0.905 159 V CB 1.824 33.742 31.823 0.159 0.000 1.010 159 V HN 0.885 nan 8.190 nan 0.000 0.424 160 V N 4.826 124.764 119.914 0.039 0.000 2.732 160 V HA 0.760 4.880 4.120 0.000 0.000 0.310 160 V C 0.138 176.252 176.094 0.034 0.000 1.053 160 V CA -0.441 61.880 62.300 0.035 0.000 0.957 160 V CB 2.188 34.017 31.823 0.010 0.000 1.018 160 V HN 0.979 nan 8.190 nan 0.000 0.452 161 T N 0.039 114.622 114.554 0.049 0.000 2.881 161 T HA 0.250 4.600 4.350 0.000 0.000 0.290 161 T C 0.849 175.573 174.700 0.039 0.000 1.000 161 T CA -0.441 61.689 62.100 0.050 0.000 0.978 161 T CB 1.539 70.453 68.868 0.077 0.000 0.997 161 T HN 0.658 nan 8.240 nan 0.000 0.443 162 T N 1.791 116.367 114.554 0.037 0.000 2.977 162 T HA 0.040 4.390 4.350 0.000 0.000 0.271 162 T C 1.613 176.333 174.700 0.034 0.000 1.105 162 T CA 1.046 63.171 62.100 0.041 0.000 1.116 162 T CB -0.264 68.637 68.868 0.055 0.000 0.878 162 T HN 0.828 nan 8.240 nan 0.000 0.509 163 A N 1.488 124.329 122.820 0.035 0.000 2.238 163 A HA 0.205 4.525 4.320 0.000 0.000 0.276 163 A C 1.297 178.893 177.584 0.019 0.000 1.464 163 A CA 0.484 52.536 52.037 0.025 0.000 0.835 163 A CB 0.212 19.224 19.000 0.020 0.000 1.277 163 A HN 0.476 nan 8.150 nan 0.000 0.534 164 E N -2.541 117.659 120.200 0.000 0.000 3.935 164 E HA 0.080 4.430 4.350 0.000 0.000 0.244 164 E C 0.308 176.899 176.600 -0.015 0.000 1.295 164 E CA 0.356 56.756 56.400 -0.000 0.000 1.728 164 E CB -0.438 29.261 29.700 -0.001 0.000 1.750 164 E HN 0.783 nan 8.360 nan 0.000 0.721 165 T N 0.776 115.297 114.554 -0.055 0.000 2.856 165 T HA -0.029 4.321 4.350 0.000 0.000 0.306 165 T C 0.955 175.598 174.700 -0.094 0.000 1.062 165 T CA 0.204 62.257 62.100 -0.077 0.000 1.083 165 T CB 1.031 69.823 68.868 -0.128 0.000 0.984 165 T HN 0.252 nan 8.240 nan 0.000 0.542 166 D N 0.638 120.984 120.400 -0.090 0.000 2.224 166 D HA -0.138 4.502 4.640 0.000 0.000 0.205 166 D C 1.270 177.369 176.300 -0.337 0.000 0.965 166 D CA 0.888 54.795 54.000 -0.156 0.000 0.852 166 D CB -0.037 40.728 40.800 -0.059 0.000 0.947 166 D HN 0.676 nan 8.370 nan 0.000 0.494 167 E N 1.403 121.444 120.200 -0.265 0.000 2.033 167 E HA -0.199 4.151 4.350 0.000 0.000 0.199 167 E C 2.074 178.495 176.600 -0.299 0.000 1.011 167 E CA 1.552 57.789 56.400 -0.273 0.000 0.815 167 E CB -0.358 29.196 29.700 -0.244 0.000 0.755 167 E HN 0.530 nan 8.360 nan 0.000 0.451 168 E N -0.066 119.873 120.200 -0.434 0.000 2.396 168 E HA -0.144 4.206 4.350 0.000 0.000 0.200 168 E C 1.665 178.216 176.600 -0.082 0.000 1.023 168 E CA 0.757 56.920 56.400 -0.395 0.000 0.857 168 E CB -0.070 29.419 29.700 -0.351 0.000 0.775 168 E HN 0.280 nan 8.360 nan 0.000 0.525 169 A N 1.256 123.967 122.820 -0.180 0.000 1.924 169 A HA -0.004 4.316 4.320 0.000 0.000 0.211 169 A C 2.082 179.432 177.584 -0.389 0.000 1.198 169 A CA 0.595 52.534 52.037 -0.164 0.000 0.657 169 A CB -0.084 18.875 19.000 -0.068 0.000 0.852 169 A HN 0.008 nan 8.150 nan 0.000 0.454 170 R N 0.880 120.918 120.500 -0.769 0.000 2.083 170 R HA -0.077 4.263 4.340 0.000 0.000 0.237 170 R C 1.909 178.038 176.300 -0.285 0.000 1.137 170 R CA 2.322 57.935 56.100 -0.811 0.000 0.951 170 R CB -0.856 29.016 30.300 -0.712 0.000 0.851 170 R HN 0.371 nan 8.270 nan 0.000 0.434 171 A N -0.184 122.599 122.820 -0.061 0.000 2.123 171 A HA 0.073 4.393 4.320 0.000 0.000 0.214 171 A C 1.891 179.552 177.584 0.128 0.000 1.152 171 A CA 0.802 52.891 52.037 0.087 0.000 0.728 171 A CB -0.375 18.791 19.000 0.276 0.000 0.814 171 A HN 0.359 nan 8.150 nan 0.000 0.464 172 L N -0.431 120.878 121.223 0.143 0.000 2.095 172 L HA 0.063 4.403 4.340 0.000 0.000 0.204 172 L C 2.075 179.038 176.870 0.153 0.000 1.080 172 L CA 1.508 56.453 54.840 0.176 0.000 0.759 172 L CB -0.486 41.681 42.059 0.180 0.000 0.914 172 L HN 0.343 nan 8.230 nan 0.000 0.439 173 L N -0.731 120.532 121.223 0.066 0.000 2.007 173 L HA -0.151 4.189 4.340 0.000 0.000 0.205 173 L C 2.524 179.598 176.870 0.341 0.000 1.073 173 L CA 1.597 56.418 54.840 -0.032 0.000 0.744 173 L CB -0.719 41.091 42.059 -0.415 0.000 0.898 173 L HN 0.353 nan 8.230 nan 0.000 0.435 174 E N 0.574 121.000 120.200 0.377 0.000 2.130 174 E HA -0.252 4.098 4.350 0.000 0.000 0.196 174 E C 2.388 179.154 176.600 0.277 0.000 0.998 174 E CA 1.086 57.737 56.400 0.418 0.000 0.806 174 E CB -0.027 29.814 29.700 0.234 0.000 0.738 174 E HN 0.390 nan 8.360 nan 0.000 0.459 175 L N 0.238 121.581 121.223 0.198 0.000 2.191 175 L HA -0.173 4.167 4.340 0.000 0.000 0.212 175 L C 2.019 179.001 176.870 0.187 0.000 1.103 175 L CA 0.734 55.662 54.840 0.147 0.000 0.769 175 L CB -0.076 42.045 42.059 0.103 0.000 0.908 175 L HN 0.274 nan 8.230 nan 0.000 0.438 176 L N -1.012 120.381 121.223 0.283 0.000 2.592 176 L HA 0.189 4.529 4.340 0.000 0.000 0.227 176 L C 0.999 178.033 176.870 0.273 0.000 1.127 176 L CA 0.403 55.425 54.840 0.303 0.000 0.884 176 L CB 0.101 42.413 42.059 0.422 0.000 1.065 176 L HN 0.372 nan 8.230 nan 0.000 0.457 177 G N -0.118 108.857 108.800 0.291 0.000 2.288 177 G HA2 -0.250 3.710 3.960 0.000 0.000 0.205 177 G HA3 -0.250 3.710 3.960 0.000 0.000 0.205 177 G C -0.268 174.720 174.900 0.147 0.000 1.071 177 G CA -0.770 44.441 45.100 0.186 0.000 0.788 177 G HN 0.041 nan 8.290 nan 0.000 0.491 178 F N 2.084 122.102 119.950 0.113 0.000 2.421 178 F HA 0.391 4.918 4.527 0.000 0.000 0.358 178 F C -1.095 174.614 175.800 -0.152 0.000 1.115 178 F CA -2.306 55.669 58.000 -0.041 0.000 1.160 178 F CB 1.153 40.127 39.000 -0.043 0.000 1.123 178 F HN -0.004 nan 8.300 nan 0.000 0.508 179 P HA 0.005 nan 4.420 nan 0.000 0.263 179 P C -0.931 176.217 177.300 -0.253 0.000 1.195 179 P CA 0.485 63.584 63.100 -0.002 0.000 0.762 179 P CB 0.187 32.021 31.700 0.223 0.000 0.799 180 F N 2.110 122.133 119.950 0.122 0.000 2.518 180 F HA 0.378 4.905 4.527 0.000 0.000 0.323 180 F C 1.363 177.179 175.800 0.028 0.000 1.129 180 F CA -0.887 57.164 58.000 0.085 0.000 0.920 180 F CB 2.130 41.199 39.000 0.114 0.000 1.160 180 F HN 0.122 nan 8.300 nan 0.000 0.440 181 R N 4.678 125.262 120.500 0.140 0.000 2.878 181 R HA 0.148 4.488 4.340 0.000 0.000 0.239 181 R C 0.085 176.448 176.300 0.106 0.000 1.515 181 R CA -0.091 56.042 56.100 0.056 0.000 1.210 181 R CB -0.124 30.153 30.300 -0.038 0.000 1.209 181 R HN 0.647 nan 8.270 nan 0.000 0.610 182 K N 0.000 120.467 120.400 0.112 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.338 56.287 0.085 0.000 0.838 182 K CB 0.000 32.542 32.500 0.070 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543