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 3knk_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 0.000 177.309 177.300 0.015 0.000 1.155 2 P CA 0.000 63.113 63.100 0.022 0.000 0.800 2 P CB 0.000 31.712 31.700 0.019 0.000 0.726 3 L N 0.838 122.070 121.223 0.015 0.000 4.053 3 L HA -0.072 4.268 4.340 0.000 0.000 0.396 3 L C -1.393 175.470 176.870 -0.010 0.000 1.163 3 L CA 1.268 56.110 54.840 0.003 0.000 0.912 3 L CB -0.969 41.092 42.059 0.004 0.000 2.121 3 L HN 0.544 nan 8.230 nan 0.000 0.674 4 D N -1.198 119.194 120.400 -0.013 0.000 2.334 4 D HA 0.475 5.115 4.640 0.000 0.000 0.182 4 D C -0.699 175.593 176.300 -0.013 0.000 1.157 4 D CA 0.161 54.148 54.000 -0.022 0.000 0.807 4 D CB 0.479 41.273 40.800 -0.009 0.000 2.649 4 D HN 0.096 nan 8.370 nan 0.000 0.494 5 V N -0.143 119.752 119.914 -0.032 0.000 3.126 5 V HA 0.851 4.971 4.120 0.000 0.000 0.314 5 V C 1.768 177.867 176.094 0.008 0.000 1.138 5 V CA -0.574 61.727 62.300 0.002 0.000 1.034 5 V CB 1.141 32.983 31.823 0.032 0.000 1.075 5 V HN 0.747 nan 8.190 nan 0.000 0.442 6 A N 0.111 122.952 122.820 0.035 0.000 2.225 6 A HA 0.070 4.390 4.320 0.000 0.000 0.215 6 A C 1.536 179.153 177.584 0.056 0.000 1.164 6 A CA 1.483 53.545 52.037 0.041 0.000 0.710 6 A CB -0.483 18.544 19.000 0.045 0.000 0.780 6 A HN 0.784 nan 8.150 nan 0.000 0.473 7 L N -2.410 118.853 121.223 0.066 0.000 2.577 7 L HA 0.090 4.430 4.340 0.000 0.000 0.225 7 L C 2.211 179.055 176.870 -0.044 0.000 1.053 7 L CA 0.262 55.175 54.840 0.123 0.000 0.866 7 L CB -0.126 42.114 42.059 0.301 0.000 1.132 7 L HN 0.271 nan 8.230 nan 0.000 0.486 8 K N 0.218 120.480 120.400 -0.230 0.000 2.074 8 K HA -0.227 4.093 4.320 0.000 0.000 0.209 8 K C 2.123 178.599 176.600 -0.206 0.000 1.048 8 K CA 1.576 57.571 56.287 -0.486 0.000 0.926 8 K CB 0.014 32.333 32.500 -0.301 0.000 0.713 8 K HN 0.224 nan 8.250 nan 0.000 0.444 9 R N 0.638 121.121 120.500 -0.029 0.000 2.056 9 R HA -0.106 4.234 4.340 0.000 0.000 0.227 9 R C 2.210 178.542 176.300 0.053 0.000 1.149 9 R CA 1.240 57.379 56.100 0.066 0.000 0.937 9 R CB -0.226 30.105 30.300 0.051 0.000 0.835 9 R HN -0.095 nan 8.270 nan 0.000 0.430 10 K N 0.131 120.563 120.400 0.052 0.000 2.169 10 K HA -0.288 4.032 4.320 0.000 0.000 0.213 10 K C 1.800 178.452 176.600 0.088 0.000 1.050 10 K CA 2.048 58.381 56.287 0.077 0.000 0.935 10 K CB -0.700 31.868 32.500 0.112 0.000 0.722 10 K HN 0.275 nan 8.250 nan 0.000 0.468 11 Y N -0.781 119.482 120.300 -0.061 0.000 2.114 11 Y HA -0.181 4.369 4.550 0.000 0.000 0.284 11 Y C 1.840 177.676 175.900 -0.106 0.000 1.119 11 Y CA 1.912 59.954 58.100 -0.096 0.000 1.108 11 Y CB -0.531 37.806 38.460 -0.205 0.000 0.995 11 Y HN 0.185 nan 8.280 nan 0.000 0.491 12 Y N 0.875 121.258 120.300 0.139 0.000 2.497 12 Y HA -0.134 4.416 4.550 0.000 0.000 0.292 12 Y C 1.504 177.372 175.900 -0.052 0.000 1.137 12 Y CA 0.968 59.075 58.100 0.011 0.000 1.285 12 Y CB -0.179 38.325 38.460 0.074 0.000 0.991 12 Y HN 0.387 nan 8.280 nan 0.000 0.556 13 E N -0.099 120.151 120.200 0.083 0.000 2.685 13 E HA 0.157 4.507 4.350 0.000 0.000 0.208 13 E C 0.564 177.167 176.600 0.004 0.000 0.996 13 E CA 0.196 56.621 56.400 0.041 0.000 1.054 13 E CB 0.476 30.206 29.700 0.050 0.000 1.075 13 E HN 0.510 nan 8.360 nan 0.000 0.460 14 E N -0.549 119.633 120.200 -0.030 0.000 2.597 14 E HA -0.007 4.343 4.350 0.000 0.000 0.256 14 E C 0.998 177.557 176.600 -0.068 0.000 1.120 14 E CA 0.572 56.953 56.400 -0.032 0.000 1.824 14 E CB -0.044 29.652 29.700 -0.006 0.000 3.035 14 E HN 0.044 nan 8.360 nan 0.000 1.045 15 V N 1.662 121.497 119.914 -0.131 0.000 2.300 15 V HA 0.009 4.129 4.120 0.000 0.000 0.241 15 V C 2.382 178.326 176.094 -0.251 0.000 1.034 15 V CA 1.547 63.734 62.300 -0.188 0.000 1.021 15 V CB -0.578 31.105 31.823 -0.234 0.000 0.662 15 V HN 0.195 nan 8.190 nan 0.000 0.458 16 R N 0.609 120.834 120.500 -0.458 0.000 2.154 16 R HA -0.154 4.186 4.340 0.000 0.000 0.248 16 R C -0.001 176.257 176.300 -0.070 0.000 1.155 16 R CA 2.188 58.111 56.100 -0.293 0.000 0.979 16 R CB -1.652 28.528 30.300 -0.199 0.000 0.869 16 R HN 0.517 nan 8.270 nan 0.000 0.452 17 P HA -0.017 nan 4.420 nan 0.000 0.224 17 P C 0.881 178.172 177.300 -0.015 0.000 1.159 17 P CA 0.726 63.816 63.100 -0.017 0.000 0.824 17 P CB 0.182 31.867 31.700 -0.024 0.000 0.833 18 E N 0.561 120.737 120.200 -0.040 0.000 2.150 18 E HA -0.081 4.269 4.350 0.000 0.000 0.193 18 E C 2.105 178.658 176.600 -0.079 0.000 0.985 18 E CA 0.920 57.282 56.400 -0.064 0.000 0.814 18 E CB -0.954 28.703 29.700 -0.071 0.000 0.752 18 E HN 0.165 nan 8.360 nan 0.000 0.466 19 L N -0.139 121.096 121.223 0.020 0.000 2.049 19 L HA -0.028 4.312 4.340 0.000 0.000 0.203 19 L C 2.475 179.494 176.870 0.248 0.000 1.074 19 L CA 0.934 55.871 54.840 0.162 0.000 0.749 19 L CB -0.607 41.722 42.059 0.450 0.000 0.907 19 L HN 0.129 nan 8.230 nan 0.000 0.439 20 I N -0.217 120.577 120.570 0.372 0.000 2.194 20 I HA -0.310 3.860 4.170 0.000 0.000 0.246 20 I C 2.935 179.105 176.117 0.089 0.000 1.093 20 I CA 1.180 62.712 61.300 0.386 0.000 1.355 20 I CB -0.576 37.564 38.000 0.234 0.000 1.046 20 I HN 0.349 nan 8.210 nan 0.000 0.413 21 R N 2.183 122.690 120.500 0.012 0.000 2.064 21 R HA -0.111 4.229 4.340 0.000 0.000 0.228 21 R C 2.157 178.359 176.300 -0.163 0.000 1.144 21 R CA 1.631 57.694 56.100 -0.063 0.000 0.932 21 R CB -0.541 29.721 30.300 -0.064 0.000 0.833 21 R HN 0.272 nan 8.270 nan 0.000 0.429 22 R N -0.811 119.516 120.500 -0.288 0.000 2.397 22 R HA -0.093 4.247 4.340 0.000 0.000 0.213 22 R C 1.022 176.858 176.300 -0.773 0.000 1.102 22 R CA 1.074 56.853 56.100 -0.535 0.000 1.040 22 R CB -0.012 29.862 30.300 -0.711 0.000 0.844 22 R HN 0.362 nan 8.270 nan 0.000 0.478 23 F N -2.244 117.527 119.950 -0.299 0.000 2.835 23 F HA 0.206 4.733 4.527 0.000 0.000 0.341 23 F C 1.129 176.708 175.800 -0.368 0.000 0.940 23 F CA 0.080 57.812 58.000 -0.448 0.000 1.125 23 F CB 1.058 39.491 39.000 -0.945 0.000 0.974 23 F HN 0.055 nan 8.300 nan 0.000 0.601 24 G N 1.403 110.131 108.800 -0.120 0.000 2.303 24 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 24 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 24 G C -0.384 174.529 174.900 0.023 0.000 1.106 24 G CA -0.565 44.517 45.100 -0.030 0.000 0.900 24 G HN 0.158 nan 8.290 nan 0.000 0.495 25 Y N -0.502 119.871 120.300 0.122 0.000 2.394 25 Y HA 0.277 4.827 4.550 0.000 0.000 0.351 25 Y C 1.799 177.741 175.900 0.069 0.000 1.272 25 Y CA 0.369 58.530 58.100 0.102 0.000 1.508 25 Y CB 0.454 38.985 38.460 0.119 0.000 1.369 25 Y HN 0.276 nan 8.280 nan 0.000 0.639 26 Q N 0.091 120.055 119.800 0.273 0.000 2.525 26 Q HA 0.058 4.398 4.340 0.000 0.000 0.203 26 Q C 0.911 176.981 176.000 0.118 0.000 0.947 26 Q CA 0.643 56.537 55.803 0.153 0.000 0.881 26 Q CB 0.002 28.814 28.738 0.123 0.000 1.049 26 Q HN 0.643 nan 8.270 nan 0.000 0.600 27 N N 0.068 118.836 118.700 0.112 0.000 2.236 27 N HA 0.082 4.822 4.740 0.000 0.000 0.196 27 N C 0.952 176.493 175.510 0.052 0.000 1.114 27 N CA 0.075 53.176 53.050 0.085 0.000 0.859 27 N CB 1.490 40.053 38.487 0.127 0.000 0.982 27 N HN -0.036 nan 8.380 nan 0.000 0.493 28 V N -0.523 119.407 119.914 0.027 0.000 0.429 28 V HA -0.357 3.763 4.120 0.000 0.000 0.092 28 V C 1.233 177.374 176.094 0.077 0.000 2.611 28 V CA 2.043 64.321 62.300 -0.037 0.000 3.746 28 V CB -1.335 30.438 31.823 -0.083 0.000 1.016 28 V HN 0.504 nan 8.190 nan 0.000 1.067 29 W N 1.023 122.299 121.300 -0.040 0.000 2.848 29 W HA -0.003 4.657 4.660 0.000 0.000 0.241 29 W C 1.908 178.387 176.519 -0.066 0.000 1.289 29 W CA 0.897 58.226 57.345 -0.028 0.000 1.396 29 W CB 0.247 29.703 29.460 -0.006 0.000 1.138 29 W HN 0.523 nan 8.180 nan 0.000 0.677 30 E N 0.219 120.483 120.200 0.107 0.000 2.501 30 E HA 0.041 4.391 4.350 0.000 0.000 0.200 30 E C -0.110 176.253 176.600 -0.394 0.000 1.016 30 E CA -0.130 56.242 56.400 -0.047 0.000 0.921 30 E CB 0.589 30.305 29.700 0.026 0.000 1.034 30 E HN -0.116 nan 8.360 nan 0.000 0.468 31 V N 1.619 121.321 119.914 -0.353 0.000 2.769 31 V HA 0.399 4.519 4.120 0.000 0.000 0.312 31 V C -2.382 173.665 176.094 -0.078 0.000 1.058 31 V CA -2.562 59.408 62.300 -0.550 0.000 0.952 31 V CB 1.907 33.517 31.823 -0.354 0.000 1.019 31 V HN 0.102 nan 8.190 nan 0.000 0.445 32 P HA 0.263 nan 4.420 nan 0.000 0.270 32 P C -1.454 175.987 177.300 0.235 0.000 1.221 32 P CA 0.133 63.318 63.100 0.141 0.000 0.788 32 P CB 0.304 32.121 31.700 0.195 0.000 0.904 33 R N 0.571 121.164 120.500 0.156 0.000 2.647 33 R HA 0.213 4.553 4.340 0.000 0.000 0.260 33 R C -0.816 175.486 176.300 0.002 0.000 1.154 33 R CA -0.467 55.695 56.100 0.103 0.000 1.029 33 R CB 0.565 30.980 30.300 0.191 0.000 1.262 33 R HN 0.319 nan 8.270 nan 0.000 0.437 34 L N 4.069 125.213 121.223 -0.131 0.000 3.160 34 L HA -0.093 4.247 4.340 0.000 0.000 0.258 34 L C 1.656 178.464 176.870 -0.104 0.000 1.463 34 L CA 0.596 55.316 54.840 -0.201 0.000 1.153 34 L CB -0.504 41.242 42.059 -0.522 0.000 1.417 34 L HN 0.811 nan 8.230 nan 0.000 0.448 35 E N 2.336 122.517 120.200 -0.031 0.000 2.119 35 E HA -0.238 4.112 4.350 0.000 0.000 0.221 35 E C 0.703 177.297 176.600 -0.011 0.000 1.062 35 E CA 1.983 58.381 56.400 -0.004 0.000 0.894 35 E CB 0.246 29.944 29.700 -0.003 0.000 0.785 35 E HN 0.679 nan 8.360 nan 0.000 0.472 36 K N -2.312 118.072 120.400 -0.026 0.000 2.575 36 K HA 0.421 4.741 4.320 0.000 0.000 0.279 36 K C -1.560 175.029 176.600 -0.018 0.000 0.969 36 K CA -0.718 55.558 56.287 -0.018 0.000 0.868 36 K CB 2.029 34.530 32.500 0.001 0.000 1.457 36 K HN -0.112 nan 8.250 nan 0.000 0.426 37 V N 2.257 122.169 119.914 -0.002 0.000 2.398 37 V HA 0.288 4.408 4.120 0.000 0.000 0.282 37 V C -0.950 175.170 176.094 0.042 0.000 1.014 37 V CA -0.700 61.621 62.300 0.036 0.000 0.838 37 V CB 1.576 33.438 31.823 0.065 0.000 1.018 37 V HN 0.596 nan 8.190 nan 0.000 0.432 38 V N 6.079 126.010 119.914 0.029 0.000 2.472 38 V HA 0.543 4.663 4.120 0.000 0.000 0.290 38 V C -0.141 175.952 176.094 -0.001 0.000 1.037 38 V CA -0.677 61.625 62.300 0.003 0.000 0.908 38 V CB 1.935 33.755 31.823 -0.005 0.000 0.985 38 V HN 0.689 nan 8.190 nan 0.000 0.454 39 I N 4.574 125.117 120.570 -0.045 0.000 2.437 39 I HA 0.567 4.737 4.170 0.000 0.000 0.298 39 I C -0.358 175.720 176.117 -0.066 0.000 0.984 39 I CA -0.036 61.224 61.300 -0.067 0.000 1.214 39 I CB 1.366 39.259 38.000 -0.178 0.000 1.365 39 I HN 0.820 nan 8.210 nan 0.000 0.469 40 N N 6.497 125.167 118.700 -0.051 0.000 2.425 40 N HA 0.279 5.019 4.740 0.000 0.000 0.289 40 N C -1.854 173.626 175.510 -0.049 0.000 1.074 40 N CA -0.474 52.545 53.050 -0.051 0.000 0.905 40 N CB 1.802 40.266 38.487 -0.038 0.000 1.586 40 N HN 0.687 nan 8.380 nan 0.000 0.490 41 Q N 2.261 122.025 119.800 -0.059 0.000 2.413 41 Q HA 0.311 4.651 4.340 0.000 0.000 0.258 41 Q C 0.864 176.832 176.000 -0.053 0.000 1.037 41 Q CA -0.598 55.172 55.803 -0.056 0.000 0.764 41 Q CB 1.560 30.257 28.738 -0.069 0.000 1.217 41 Q HN 0.890 nan 8.270 nan 0.000 0.490 42 G N 2.898 111.667 108.800 -0.051 0.000 2.394 42 G HA2 -0.108 3.852 3.960 0.000 0.000 0.214 42 G HA3 -0.108 3.852 3.960 0.000 0.000 0.214 42 G C 0.916 175.780 174.900 -0.061 0.000 1.176 42 G CA 0.202 45.270 45.100 -0.054 0.000 0.786 42 G HN 0.516 nan 8.290 nan 0.000 0.533 43 L N -0.712 120.473 121.223 -0.063 0.000 6.267 43 L HA -0.200 4.140 4.340 0.000 0.000 0.053 43 L C 1.387 178.203 176.870 -0.089 0.000 2.435 43 L CA 2.498 57.297 54.840 -0.068 0.000 1.548 43 L CB -1.924 40.101 42.059 -0.058 0.000 2.870 43 L HN 1.565 nan 8.230 nan 0.000 1.048 44 G N 0.046 108.796 108.800 -0.084 0.000 2.414 44 G HA2 0.072 4.032 3.960 0.000 0.000 0.191 44 G HA3 0.072 4.032 3.960 0.000 0.000 0.191 44 G C 0.057 174.912 174.900 -0.075 0.000 1.082 44 G CA 0.241 45.278 45.100 -0.106 0.000 0.785 44 G HN 0.519 nan 8.290 nan 0.000 0.484 45 E N -0.287 119.885 120.200 -0.048 0.000 2.734 45 E HA 0.376 4.726 4.350 0.000 0.000 0.211 45 E C 1.317 177.907 176.600 -0.017 0.000 0.991 45 E CA 0.299 56.683 56.400 -0.028 0.000 1.065 45 E CB 1.071 30.753 29.700 -0.030 0.000 1.047 45 E HN 0.732 nan 8.360 nan 0.000 0.470 46 A N 1.222 124.033 122.820 -0.015 0.000 2.579 46 A HA 0.089 4.409 4.320 0.000 0.000 0.273 46 A C 1.430 179.018 177.584 0.006 0.000 1.363 46 A CA -0.083 51.949 52.037 -0.007 0.000 0.953 46 A CB -0.001 18.993 19.000 -0.010 0.000 1.034 46 A HN -0.139 nan 8.150 nan 0.000 0.536 47 K N 0.742 121.151 120.400 0.014 0.000 2.028 47 K HA 0.157 4.477 4.320 0.000 0.000 0.211 47 K C 0.148 176.760 176.600 0.020 0.000 1.034 47 K CA 0.981 57.286 56.287 0.029 0.000 0.999 47 K CB -0.307 32.218 32.500 0.043 0.000 1.060 47 K HN 0.562 nan 8.250 nan 0.000 0.451 48 E N -0.638 119.572 120.200 0.017 0.000 2.445 48 E HA 0.271 4.621 4.350 0.000 0.000 0.273 48 E C -1.356 175.247 176.600 0.005 0.000 0.961 48 E CA -0.573 55.834 56.400 0.010 0.000 0.807 48 E CB 1.234 30.941 29.700 0.011 0.000 1.362 48 E HN 0.313 nan 8.360 nan 0.000 0.453 49 D N 0.700 121.101 120.400 0.002 0.000 2.798 49 D HA -0.131 4.509 4.640 0.000 0.000 0.237 49 D C -0.941 175.357 176.300 -0.003 0.000 1.092 49 D CA 0.953 54.953 54.000 -0.001 0.000 0.727 49 D CB -1.279 39.521 40.800 -0.000 0.000 1.087 49 D HN 1.022 nan 8.370 nan 0.000 0.437 50 A N 0.898 123.716 122.820 -0.003 0.000 2.136 50 A HA -0.253 4.067 4.320 0.000 0.000 0.274 50 A C 0.562 178.141 177.584 -0.008 0.000 1.388 50 A CA 0.997 53.031 52.037 -0.006 0.000 0.741 50 A CB -0.489 18.507 19.000 -0.007 0.000 1.173 50 A HN 0.359 nan 8.150 nan 0.000 0.329 51 R N 1.570 122.066 120.500 -0.007 0.000 3.147 51 R HA -0.030 4.310 4.340 0.000 0.000 0.230 51 R C 1.579 177.870 176.300 -0.015 0.000 1.549 51 R CA 0.259 56.353 56.100 -0.010 0.000 1.025 51 R CB -0.839 29.456 30.300 -0.009 0.000 1.180 51 R HN 0.711 nan 8.270 nan 0.000 0.575 52 I N 1.377 121.937 120.570 -0.016 0.000 2.071 52 I HA -0.325 3.845 4.170 0.000 0.000 0.214 52 I C 1.775 177.877 176.117 -0.024 0.000 1.020 52 I CA 0.873 62.161 61.300 -0.020 0.000 1.334 52 I CB -0.644 37.344 38.000 -0.020 0.000 1.073 52 I HN 0.348 nan 8.210 nan 0.000 0.388 53 L N -0.225 120.981 121.223 -0.028 0.000 4.555 53 L HA -0.244 4.096 4.340 0.000 0.000 0.431 53 L C 1.722 178.569 176.870 -0.038 0.000 1.136 53 L CA 0.973 55.793 54.840 -0.034 0.000 0.972 53 L CB -2.189 39.850 42.059 -0.034 0.000 1.999 53 L HN 0.510 nan 8.230 nan 0.000 0.900 54 E N -0.318 119.862 120.200 -0.034 0.000 2.338 54 E HA -0.150 4.200 4.350 0.000 0.000 0.197 54 E C 1.917 178.492 176.600 -0.042 0.000 1.007 54 E CA 0.558 56.936 56.400 -0.036 0.000 0.849 54 E CB 0.207 29.889 29.700 -0.030 0.000 0.774 54 E HN 0.421 nan 8.360 nan 0.000 0.506 55 K N 1.311 121.687 120.400 -0.041 0.000 2.057 55 K HA -0.033 4.287 4.320 0.000 0.000 0.206 55 K C 1.926 178.492 176.600 -0.056 0.000 1.050 55 K CA 1.116 57.376 56.287 -0.045 0.000 0.935 55 K CB -0.194 32.281 32.500 -0.042 0.000 0.715 55 K HN 0.062 nan 8.250 nan 0.000 0.439 56 A N 0.824 123.609 122.820 -0.057 0.000 1.902 56 A HA -0.070 4.250 4.320 0.000 0.000 0.217 56 A C 2.351 179.886 177.584 -0.082 0.000 1.181 56 A CA 2.122 54.118 52.037 -0.068 0.000 0.623 56 A CB -0.635 18.328 19.000 -0.062 0.000 0.818 56 A HN 0.374 nan 8.150 nan 0.000 0.443 57 A N -0.007 122.769 122.820 -0.073 0.000 1.929 57 A HA -0.094 4.226 4.320 0.000 0.000 0.216 57 A C 2.145 179.679 177.584 -0.083 0.000 1.176 57 A CA 1.890 53.879 52.037 -0.080 0.000 0.628 57 A CB -0.493 18.468 19.000 -0.065 0.000 0.816 57 A HN 0.691 nan 8.150 nan 0.000 0.444 58 Q N 0.491 120.249 119.800 -0.070 0.000 2.083 58 Q HA -0.146 4.194 4.340 0.000 0.000 0.198 58 Q C 1.792 177.746 176.000 -0.078 0.000 0.969 58 Q CA 2.014 57.778 55.803 -0.065 0.000 0.838 58 Q CB -0.622 28.086 28.738 -0.050 0.000 0.900 58 Q HN 0.720 nan 8.270 nan 0.000 0.436 59 E N 0.260 120.410 120.200 -0.084 0.000 2.106 59 E HA -0.162 4.188 4.350 0.000 0.000 0.192 59 E C 1.892 178.407 176.600 -0.142 0.000 0.984 59 E CA 1.033 57.375 56.400 -0.096 0.000 0.806 59 E CB -0.146 29.501 29.700 -0.089 0.000 0.750 59 E HN 0.486 nan 8.360 nan 0.000 0.458 60 L N 1.170 122.297 121.223 -0.159 0.000 2.027 60 L HA -0.076 4.264 4.340 0.000 0.000 0.206 60 L C 2.408 179.144 176.870 -0.224 0.000 1.074 60 L CA 2.087 56.793 54.840 -0.225 0.000 0.745 60 L CB -1.369 40.573 42.059 -0.195 0.000 0.898 60 L HN 0.188 nan 8.230 nan 0.000 0.433 61 A N -0.349 122.377 122.820 -0.158 0.000 2.131 61 A HA -0.199 4.121 4.320 0.000 0.000 0.220 61 A C 2.134 179.647 177.584 -0.120 0.000 1.158 61 A CA 1.402 53.359 52.037 -0.133 0.000 0.665 61 A CB -0.513 18.431 19.000 -0.093 0.000 0.795 61 A HN 0.488 nan 8.150 nan 0.000 0.460 62 L N -0.440 120.711 121.223 -0.120 0.000 2.131 62 L HA 0.010 4.350 4.340 0.000 0.000 0.206 62 L C 2.234 179.049 176.870 -0.091 0.000 1.087 62 L CA 1.483 56.271 54.840 -0.086 0.000 0.767 62 L CB -0.284 41.732 42.059 -0.071 0.000 0.917 62 L HN 0.663 nan 8.230 nan 0.000 0.441 63 I N -5.881 114.582 120.570 -0.179 0.000 3.793 63 I HA 0.056 4.226 4.170 0.000 0.000 0.315 63 I C 1.636 177.643 176.117 -0.184 0.000 1.275 63 I CA 0.797 61.984 61.300 -0.187 0.000 1.214 63 I CB -0.023 37.679 38.000 -0.497 0.000 1.018 63 I HN 0.063 nan 8.210 nan 0.000 0.439 64 T N -0.117 114.295 114.554 -0.236 0.000 3.010 64 T HA 0.345 4.695 4.350 0.000 0.000 0.252 64 T C 1.251 175.884 174.700 -0.112 0.000 0.963 64 T CA 0.768 62.703 62.100 -0.275 0.000 0.952 64 T CB 0.112 68.712 68.868 -0.446 0.000 1.182 64 T HN 0.624 nan 8.240 nan 0.000 0.495 65 G N 1.926 110.670 108.800 -0.094 0.000 2.142 65 G HA2 -0.148 3.812 3.960 0.000 0.000 0.225 65 G HA3 -0.148 3.812 3.960 0.000 0.000 0.225 65 G C -0.288 174.583 174.900 -0.049 0.000 1.015 65 G CA 0.004 45.076 45.100 -0.045 0.000 0.716 65 G HN 0.582 nan 8.290 nan 0.000 0.508 66 Q N -0.450 119.302 119.800 -0.079 0.000 2.271 66 Q HA 0.284 4.624 4.340 0.000 0.000 0.268 66 Q C -0.300 175.655 176.000 -0.075 0.000 1.021 66 Q CA -0.880 54.882 55.803 -0.067 0.000 0.802 66 Q CB 1.801 30.495 28.738 -0.072 0.000 1.282 66 Q HN 0.345 nan 8.270 nan 0.000 0.431 67 K N 3.028 123.395 120.400 -0.055 0.000 2.453 67 K HA 0.112 4.432 4.320 0.000 0.000 0.280 67 K C -2.376 174.187 176.600 -0.061 0.000 1.045 67 K CA -0.932 55.322 56.287 -0.055 0.000 1.059 67 K CB -0.081 32.395 32.500 -0.039 0.000 0.901 67 K HN 0.187 nan 8.250 nan 0.000 0.475 68 P HA 0.089 nan 4.420 nan 0.000 0.280 68 P C -1.079 176.187 177.300 -0.056 0.000 1.244 68 P CA -0.378 62.678 63.100 -0.074 0.000 0.784 68 P CB 1.271 32.917 31.700 -0.089 0.000 0.913 69 A N 2.785 125.575 122.820 -0.051 0.000 2.340 69 A HA 0.505 4.825 4.320 0.000 0.000 0.268 69 A C -0.020 177.539 177.584 -0.040 0.000 1.100 69 A CA -0.460 51.553 52.037 -0.040 0.000 0.803 69 A CB 0.238 19.218 19.000 -0.034 0.000 1.043 69 A HN 0.456 nan 8.150 nan 0.000 0.488 70 V N 1.149 121.042 119.914 -0.034 0.000 2.328 70 V HA 0.584 4.704 4.120 0.000 0.000 0.278 70 V C 0.368 176.445 176.094 -0.029 0.000 1.021 70 V CA -0.118 62.162 62.300 -0.033 0.000 0.838 70 V CB -0.055 31.750 31.823 -0.031 0.000 0.999 70 V HN 0.991 nan 8.190 nan 0.000 0.447 71 T N 3.505 118.040 114.554 -0.030 0.000 2.913 71 T HA 0.614 4.965 4.350 0.000 0.000 0.297 71 T C 0.124 174.809 174.700 -0.024 0.000 1.029 71 T CA -0.529 61.555 62.100 -0.026 0.000 1.104 71 T CB 1.314 70.165 68.868 -0.028 0.000 0.964 71 T HN 0.817 nan 8.240 nan 0.000 0.532 72 R N 0.906 121.394 120.500 -0.020 0.000 3.024 72 R HA 0.728 5.068 4.340 0.000 0.000 0.224 72 R C -0.235 176.056 176.300 -0.015 0.000 1.490 72 R CA -1.222 54.867 56.100 -0.017 0.000 1.057 72 R CB 0.908 31.200 30.300 -0.014 0.000 1.723 72 R HN 0.781 nan 8.270 nan 0.000 0.520 73 A N 1.326 124.140 122.820 -0.011 0.000 2.309 73 A HA 0.197 4.517 4.320 0.000 0.000 0.290 73 A C 0.572 178.153 177.584 -0.006 0.000 1.206 73 A CA -0.329 51.703 52.037 -0.008 0.000 0.850 73 A CB 0.377 19.375 19.000 -0.003 0.000 1.118 73 A HN 0.631 nan 8.150 nan 0.000 0.523 74 K N 2.220 122.616 120.400 -0.007 0.000 1.975 74 K HA -0.044 4.276 4.320 0.000 0.000 0.210 74 K C 0.965 177.564 176.600 -0.002 0.000 1.041 74 K CA 1.123 57.407 56.287 -0.005 0.000 0.942 74 K CB -0.063 32.434 32.500 -0.006 0.000 0.729 74 K HN 0.680 nan 8.250 nan 0.000 0.439 75 K N 0.419 120.819 120.400 -0.000 0.000 2.660 75 K HA 0.161 4.481 4.320 0.000 0.000 0.262 75 K C -0.123 176.480 176.600 0.006 0.000 0.981 75 K CA -0.269 56.020 56.287 0.003 0.000 1.532 75 K CB 0.899 33.401 32.500 0.004 0.000 2.490 75 K HN 0.145 nan 8.250 nan 0.000 0.886 76 S N 0.565 116.271 115.700 0.010 0.000 2.584 76 S HA 0.440 4.910 4.470 0.000 0.000 0.280 76 S C -1.182 173.431 174.600 0.021 0.000 1.162 76 S CA -0.956 57.253 58.200 0.014 0.000 0.951 76 S CB 0.926 64.133 63.200 0.011 0.000 1.108 76 S HN 0.257 nan 8.310 nan 0.000 0.464 77 I N 2.915 123.504 120.570 0.032 0.000 2.418 77 I HA 0.439 4.609 4.170 0.000 0.000 0.287 77 I C 1.158 177.305 176.117 0.050 0.000 1.008 77 I CA -0.469 60.857 61.300 0.042 0.000 1.104 77 I CB 1.758 39.792 38.000 0.058 0.000 1.264 77 I HN 0.931 nan 8.210 nan 0.000 0.438 78 S N 4.474 120.194 115.700 0.033 0.000 2.562 78 S HA -0.025 4.445 4.470 0.000 0.000 0.221 78 S C 1.254 175.862 174.600 0.013 0.000 0.975 78 S CA 0.879 59.090 58.200 0.019 0.000 0.918 78 S CB -0.082 63.121 63.200 0.006 0.000 0.772 78 S HN 0.689 nan 8.310 nan 0.000 0.531 79 N N 0.525 119.247 118.700 0.036 0.000 2.142 79 N HA 0.057 4.797 4.740 0.000 0.000 0.186 79 N C -0.086 175.441 175.510 0.027 0.000 1.023 79 N CA 0.992 54.060 53.050 0.031 0.000 0.852 79 N CB -0.075 38.452 38.487 0.067 0.000 0.998 79 N HN 0.383 nan 8.380 nan 0.000 0.424 80 F N 1.454 121.402 119.950 -0.004 0.000 2.622 80 F HA 0.325 4.852 4.527 0.000 0.000 0.338 80 F C 0.191 175.987 175.800 -0.006 0.000 1.334 80 F CA -0.931 57.066 58.000 -0.005 0.000 1.179 80 F CB -0.108 38.889 39.000 -0.005 0.000 1.471 80 F HN -0.141 nan 8.300 nan 0.000 0.576 81 K N 0.907 121.374 120.400 0.111 0.000 2.023 81 K HA -0.307 4.013 4.320 0.000 0.000 0.106 81 K C -0.001 176.658 176.600 0.099 0.000 1.230 81 K CA 1.527 57.866 56.287 0.086 0.000 0.499 81 K CB -1.222 31.330 32.500 0.088 0.000 0.531 81 K HN 0.391 nan 8.250 nan 0.000 0.988 82 L N 2.029 123.306 121.223 0.091 0.000 4.468 82 L HA -0.280 4.060 4.340 0.000 0.000 0.557 82 L C 0.446 177.345 176.870 0.048 0.000 1.122 82 L CA 0.905 55.781 54.840 0.060 0.000 0.519 82 L CB -0.580 41.511 42.059 0.054 0.000 0.572 82 L HN 0.721 nan 8.230 nan 0.000 1.096 83 R N 1.378 121.895 120.500 0.028 0.000 2.888 83 R HA 0.435 4.775 4.340 0.000 0.000 0.277 83 R C -0.044 176.263 176.300 0.012 0.000 0.981 83 R CA -0.566 55.546 56.100 0.021 0.000 0.841 83 R CB 0.098 30.413 30.300 0.025 0.000 1.405 83 R HN 0.410 nan 8.270 nan 0.000 0.472 84 K N -1.475 118.930 120.400 0.009 0.000 7.952 84 K HA -0.254 4.066 4.320 0.000 0.000 0.482 84 K C 0.772 177.373 176.600 0.001 0.000 0.374 84 K CA 2.318 58.607 56.287 0.005 0.000 1.938 84 K CB -1.579 30.923 32.500 0.005 0.000 0.742 84 K HN 0.889 nan 8.250 nan 0.000 0.896 85 G N -1.407 107.393 108.800 0.001 0.000 3.253 85 G HA2 0.445 4.405 3.960 0.000 0.000 0.175 85 G HA3 0.445 4.405 3.960 0.000 0.000 0.175 85 G C 0.658 175.556 174.900 -0.004 0.000 1.098 85 G CA 0.166 45.265 45.100 -0.002 0.000 0.790 85 G HN 0.069 nan 8.290 nan 0.000 0.648 86 M N 0.687 120.284 119.600 -0.005 0.000 2.720 86 M HA -0.203 4.277 4.480 0.000 0.000 0.258 86 M C -0.504 175.790 176.300 -0.010 0.000 1.023 86 M CA 2.873 58.168 55.300 -0.008 0.000 1.039 86 M CB -1.837 30.759 32.600 -0.007 0.000 1.324 86 M HN 0.292 nan 8.290 nan 0.000 0.470 87 P HA -0.242 nan 4.420 nan 0.000 0.290 87 P C -0.217 177.073 177.300 -0.017 0.000 1.746 87 P CA 1.297 64.392 63.100 -0.009 0.000 1.606 87 P CB -0.058 31.640 31.700 -0.004 0.000 0.470 88 I N -0.667 119.890 120.570 -0.021 0.000 2.396 88 I HA 0.588 4.758 4.170 0.000 0.000 0.292 88 I C 0.266 176.362 176.117 -0.035 0.000 0.999 88 I CA 0.639 61.920 61.300 -0.031 0.000 1.310 88 I CB 0.460 38.436 38.000 -0.041 0.000 1.404 88 I HN 0.460 nan 8.210 nan 0.000 0.496 89 G N 7.380 116.157 108.800 -0.038 0.000 1.950 89 G HA2 0.279 4.239 3.960 0.000 0.000 0.231 89 G HA3 0.279 4.239 3.960 0.000 0.000 0.231 89 G C -1.955 172.920 174.900 -0.042 0.000 1.685 89 G CA -0.839 44.237 45.100 -0.040 0.000 0.922 89 G HN 0.612 nan 8.290 nan 0.000 0.717 90 L N 3.074 124.268 121.223 -0.048 0.000 2.372 90 L HA 0.803 5.143 4.340 0.000 0.000 0.274 90 L C -0.031 176.804 176.870 -0.059 0.000 0.988 90 L CA -0.970 53.837 54.840 -0.055 0.000 0.833 90 L CB 1.914 43.935 42.059 -0.063 0.000 1.236 90 L HN 0.634 nan 8.230 nan 0.000 0.410 91 R N 3.444 123.909 120.500 -0.058 0.000 2.774 91 R HA 0.827 5.167 4.340 0.000 0.000 0.272 91 R C -2.270 173.992 176.300 -0.063 0.000 1.000 91 R CA -0.512 55.552 56.100 -0.059 0.000 0.906 91 R CB 2.618 32.891 30.300 -0.045 0.000 1.227 91 R HN 0.356 nan 8.270 nan 0.000 0.468 92 V N 1.183 121.057 119.914 -0.068 0.000 2.966 92 V HA 0.427 4.547 4.120 0.000 0.000 0.288 92 V C -1.411 174.646 176.094 -0.062 0.000 1.380 92 V CA -0.347 61.913 62.300 -0.068 0.000 0.966 92 V CB 2.438 34.208 31.823 -0.089 0.000 1.115 92 V HN 0.892 nan 8.190 nan 0.000 0.436 93 T N 7.552 122.082 114.554 -0.041 0.000 2.882 93 T HA 0.663 5.013 4.350 0.000 0.000 0.287 93 T C -0.340 174.349 174.700 -0.019 0.000 0.992 93 T CA -0.223 61.862 62.100 -0.025 0.000 1.076 93 T CB 1.007 69.868 68.868 -0.012 0.000 0.961 93 T HN 0.615 nan 8.240 nan 0.000 0.490 94 L N 3.752 124.974 121.223 -0.002 0.000 2.345 94 L HA 0.522 4.862 4.340 0.000 0.000 0.274 94 L C 0.294 177.188 176.870 0.039 0.000 0.999 94 L CA -0.649 54.206 54.840 0.024 0.000 0.849 94 L CB 1.134 43.221 42.059 0.047 0.000 1.220 94 L HN 0.404 nan 8.230 nan 0.000 0.422 95 R N 3.034 123.567 120.500 0.056 0.000 2.778 95 R HA 0.678 5.018 4.340 0.000 0.000 0.277 95 R C -0.131 176.250 176.300 0.134 0.000 0.977 95 R CA -0.955 55.188 56.100 0.072 0.000 0.950 95 R CB 2.033 32.369 30.300 0.060 0.000 1.165 95 R HN 0.559 nan 8.270 nan 0.000 0.474 96 R N 0.507 121.125 120.500 0.197 0.000 3.446 96 R HA -0.351 3.989 4.340 0.000 0.000 0.615 96 R C 0.267 176.811 176.300 0.407 0.000 0.241 96 R CA 0.989 57.295 56.100 0.344 0.000 1.893 96 R CB -1.298 29.139 30.300 0.227 0.000 0.853 96 R HN 0.770 nan 8.270 nan 0.000 0.626 97 D N 0.872 121.468 120.400 0.327 0.000 1.686 97 D HA -0.282 4.358 4.640 0.000 0.000 0.614 97 D C 1.921 178.405 176.300 0.307 0.000 0.720 97 D CA 2.934 57.091 54.000 0.262 0.000 1.723 97 D CB -0.515 40.369 40.800 0.140 0.000 0.449 97 D HN 0.570 nan 8.370 nan 0.000 0.294 98 R N 0.616 121.241 120.500 0.209 0.000 2.185 98 R HA -0.188 4.152 4.340 0.000 0.000 0.247 98 R C 2.397 178.845 176.300 0.246 0.000 1.159 98 R CA 1.530 57.745 56.100 0.192 0.000 0.988 98 R CB -1.231 29.140 30.300 0.119 0.000 0.871 98 R HN 0.543 nan 8.270 nan 0.000 0.458 99 M N 0.156 119.900 119.600 0.241 0.000 2.059 99 M HA -0.155 4.325 4.480 0.000 0.000 0.259 99 M C 1.596 177.977 176.300 0.136 0.000 1.072 99 M CA 1.946 57.337 55.300 0.152 0.000 1.117 99 M CB -0.253 32.325 32.600 -0.038 0.000 1.320 99 M HN 0.069 nan 8.290 nan 0.000 0.408 100 W N 0.974 122.330 121.300 0.093 0.000 2.355 100 W HA -0.148 4.512 4.660 0.000 0.000 0.309 100 W C 2.431 178.984 176.519 0.057 0.000 1.206 100 W CA 1.181 58.559 57.345 0.056 0.000 1.284 100 W CB -1.013 28.466 29.460 0.031 0.000 1.145 100 W HN 0.325 nan 8.180 nan 0.000 0.502 101 I N 0.761 121.531 120.570 0.334 0.000 2.127 101 I HA -0.316 3.854 4.170 0.000 0.000 0.241 101 I C 2.216 178.456 176.117 0.206 0.000 1.075 101 I CA 2.095 63.529 61.300 0.223 0.000 1.334 101 I CB -1.435 36.679 38.000 0.191 0.000 1.040 101 I HN 0.179 nan 8.210 nan 0.000 0.405 102 F N 1.633 121.652 119.950 0.114 0.000 2.091 102 F HA -0.281 4.246 4.527 0.000 0.000 0.299 102 F C 2.284 178.140 175.800 0.094 0.000 1.103 102 F CA 1.950 60.011 58.000 0.100 0.000 1.228 102 F CB -0.384 38.667 39.000 0.084 0.000 0.984 102 F HN 0.086 nan 8.300 nan 0.000 0.477 103 L N 0.740 121.764 121.223 -0.331 0.000 2.042 103 L HA -0.265 4.075 4.340 0.000 0.000 0.210 103 L C 2.331 179.050 176.870 -0.251 0.000 1.076 103 L CA 1.992 56.567 54.840 -0.442 0.000 0.749 103 L CB -0.790 41.164 42.059 -0.176 0.000 0.893 103 L HN 0.251 nan 8.230 nan 0.000 0.432 104 E N -0.252 119.914 120.200 -0.057 0.000 2.533 104 E HA -0.186 4.164 4.350 0.000 0.000 0.203 104 E C 1.446 178.029 176.600 -0.028 0.000 1.101 104 E CA 0.696 57.095 56.400 -0.003 0.000 0.894 104 E CB 0.217 29.964 29.700 0.078 0.000 0.843 104 E HN 0.453 nan 8.360 nan 0.000 0.552 105 K N -1.106 119.246 120.400 -0.079 0.000 2.485 105 K HA 0.039 4.359 4.320 0.000 0.000 0.200 105 K C 1.763 178.273 176.600 -0.149 0.000 1.344 105 K CA 0.056 56.317 56.287 -0.043 0.000 0.948 105 K CB -0.245 32.301 32.500 0.076 0.000 1.454 105 K HN -0.003 nan 8.250 nan 0.000 0.502 106 L N 2.520 123.565 121.223 -0.298 0.000 1.956 106 L HA -0.150 4.190 4.340 0.000 0.000 0.216 106 L C 1.951 178.591 176.870 -0.383 0.000 1.073 106 L CA 1.808 56.385 54.840 -0.438 0.000 0.762 106 L CB -0.609 41.010 42.059 -0.735 0.000 0.889 106 L HN 0.139 nan 8.230 nan 0.000 0.433 107 L N -0.441 120.555 121.223 -0.377 0.000 2.141 107 L HA -0.169 4.171 4.340 0.000 0.000 0.209 107 L C 1.615 178.365 176.870 -0.200 0.000 1.094 107 L CA 1.246 55.881 54.840 -0.341 0.000 0.763 107 L CB -0.603 41.225 42.059 -0.385 0.000 0.908 107 L HN 0.434 nan 8.230 nan 0.000 0.437 108 N N -1.875 116.736 118.700 -0.148 0.000 2.336 108 N HA 0.009 4.749 4.740 0.000 0.000 0.189 108 N C 0.889 176.356 175.510 -0.072 0.000 1.113 108 N CA 0.343 53.343 53.050 -0.083 0.000 0.858 108 N CB 0.970 39.427 38.487 -0.049 0.000 0.970 108 N HN 0.065 nan 8.380 nan 0.000 0.471 109 V N -1.361 118.488 119.914 -0.107 0.000 3.744 109 V HA 0.254 4.374 4.120 0.000 0.000 0.183 109 V C 1.719 177.723 176.094 -0.150 0.000 1.397 109 V CA 0.599 62.843 62.300 -0.093 0.000 1.244 109 V CB -0.790 30.998 31.823 -0.059 0.000 1.227 109 V HN 0.105 nan 8.190 nan 0.000 0.569 110 A N 0.634 123.308 122.820 -0.245 0.000 1.862 110 A HA -0.241 4.079 4.320 0.000 0.000 0.214 110 A C 2.068 179.419 177.584 -0.388 0.000 1.228 110 A CA 2.542 54.344 52.037 -0.392 0.000 0.665 110 A CB -1.072 17.520 19.000 -0.681 0.000 0.845 110 A HN 0.411 nan 8.150 nan 0.000 0.459 111 L N -0.106 120.834 121.223 -0.473 0.000 2.030 111 L HA -0.228 4.112 4.340 0.000 0.000 0.222 111 L C -0.316 176.281 176.870 -0.455 0.000 1.082 111 L CA 2.411 56.845 54.840 -0.678 0.000 0.785 111 L CB -1.520 40.175 42.059 -0.608 0.000 0.895 111 L HN 0.278 nan 8.230 nan 0.000 0.439 112 P HA -0.211 nan 4.420 nan 0.000 0.207 112 P C 0.243 177.586 177.300 0.072 0.000 0.954 112 P CA 1.365 64.534 63.100 0.115 0.000 0.990 112 P CB -0.028 31.681 31.700 0.016 0.000 0.721 113 R N 0.326 120.816 120.500 -0.018 0.000 3.247 113 R HA 0.285 4.625 4.340 0.000 0.000 0.212 113 R C 0.188 176.444 176.300 -0.073 0.000 1.604 113 R CA -0.167 55.919 56.100 -0.024 0.000 1.279 113 R CB -2.096 28.194 30.300 -0.017 0.000 1.277 113 R HN 0.306 nan 8.270 nan 0.000 0.669 114 I N 0.663 121.184 120.570 -0.082 0.000 2.924 114 I HA 0.241 4.411 4.170 0.000 0.000 0.316 114 I C 1.490 177.588 176.117 -0.031 0.000 1.014 114 I CA -0.948 60.280 61.300 -0.120 0.000 1.106 114 I CB 1.462 39.326 38.000 -0.226 0.000 1.311 114 I HN 0.369 nan 8.210 nan 0.000 0.502 115 R N 0.784 121.272 120.500 -0.021 0.000 2.241 115 R HA -0.163 4.177 4.340 0.000 0.000 0.224 115 R C -0.058 176.258 176.300 0.027 0.000 1.101 115 R CA 1.947 58.051 56.100 0.006 0.000 0.995 115 R CB -0.104 30.201 30.300 0.008 0.000 0.870 115 R HN 0.724 nan 8.270 nan 0.000 0.463 116 D N -3.367 117.064 120.400 0.052 0.000 2.630 116 D HA 0.035 4.675 4.640 0.000 0.000 0.137 116 D C -0.590 175.817 176.300 0.179 0.000 1.483 116 D CA -0.554 53.496 54.000 0.083 0.000 1.490 116 D CB 0.007 40.844 40.800 0.062 0.000 1.894 116 D HN -0.098 nan 8.370 nan 0.000 0.269 117 F N 1.343 121.272 119.950 -0.036 0.000 2.056 117 F HA -0.214 4.313 4.527 0.000 0.000 0.421 117 F C 0.147 175.927 175.800 -0.034 0.000 1.182 117 F CA 0.063 58.036 58.000 -0.046 0.000 1.362 117 F CB 0.090 39.052 39.000 -0.064 0.000 2.167 117 F HN 0.219 nan 8.300 nan 0.000 0.729 118 R N 2.540 123.072 120.500 0.053 0.000 2.531 118 R HA 0.438 4.778 4.340 0.000 0.000 0.316 118 R C 0.701 176.829 176.300 -0.286 0.000 0.955 118 R CA 0.249 56.270 56.100 -0.130 0.000 1.120 118 R CB 1.009 31.302 30.300 -0.012 0.000 1.361 118 R HN 1.359 nan 8.270 nan 0.000 0.534 119 G N 1.907 110.441 108.800 -0.443 0.000 3.014 119 G HA2 -0.110 3.850 3.960 0.000 0.000 0.683 119 G HA3 -0.110 3.850 3.960 0.000 0.000 0.683 119 G C -0.483 174.474 174.900 0.094 0.000 1.271 119 G CA -1.112 43.766 45.100 -0.370 0.000 0.843 119 G HN 0.070 nan 8.290 nan 0.000 0.612 120 L N 2.474 123.806 121.223 0.181 0.000 2.706 120 L HA -0.033 4.307 4.340 0.000 0.000 0.282 120 L C 1.463 178.349 176.870 0.028 0.000 1.219 120 L CA -0.258 54.602 54.840 0.034 0.000 0.935 120 L CB 0.096 41.987 42.059 -0.281 0.000 1.204 120 L HN 0.747 nan 8.230 nan 0.000 0.491 121 N N 6.600 125.378 118.700 0.129 0.000 2.441 121 N HA 0.031 4.771 4.740 0.000 0.000 0.251 121 N C -1.577 174.163 175.510 0.382 0.000 1.242 121 N CA -1.094 52.078 53.050 0.203 0.000 0.898 121 N CB 1.352 39.930 38.487 0.150 0.000 1.100 121 N HN 0.357 nan 8.380 nan 0.000 0.443 122 P HA -0.086 nan 4.420 nan 0.000 0.212 122 P C 0.421 178.067 177.300 0.576 0.000 1.180 122 P CA 1.491 64.953 63.100 0.603 0.000 0.902 122 P CB -0.070 31.851 31.700 0.368 0.000 0.778 123 N N 0.036 118.955 118.700 0.365 0.000 2.580 123 N HA -0.113 4.627 4.740 0.000 0.000 0.193 123 N C 1.619 177.325 175.510 0.326 0.000 1.075 123 N CA 0.971 54.207 53.050 0.309 0.000 0.921 123 N CB -1.079 37.517 38.487 0.181 0.000 0.950 123 N HN 0.143 nan 8.380 nan 0.000 0.449 124 S N -0.175 115.711 115.700 0.310 0.000 2.469 124 S HA -0.032 4.438 4.470 0.000 0.000 0.238 124 S C 0.905 175.566 174.600 0.102 0.000 0.998 124 S CA 0.704 58.939 58.200 0.057 0.000 0.957 124 S CB -0.223 62.791 63.200 -0.309 0.000 0.764 124 S HN 0.356 nan 8.310 nan 0.000 0.514 125 F N 1.154 121.305 119.950 0.334 0.000 2.104 125 F HA 0.232 4.759 4.527 0.000 0.000 0.288 125 F C 0.540 176.406 175.800 0.111 0.000 1.107 125 F CA -0.675 57.478 58.000 0.255 0.000 1.208 125 F CB -1.237 37.906 39.000 0.238 0.000 1.033 125 F HN -0.063 nan 8.300 nan 0.000 0.478 126 D N 0.463 121.098 120.400 0.393 0.000 4.597 126 D HA -0.008 4.632 4.640 0.000 0.000 0.234 126 D C 1.298 177.663 176.300 0.109 0.000 1.052 126 D CA 1.261 55.367 54.000 0.177 0.000 1.265 126 D CB -0.871 40.017 40.800 0.146 0.000 0.738 126 D HN 0.687 nan 8.370 nan 0.000 0.372 127 G N 2.094 110.926 108.800 0.053 0.000 2.693 127 G HA2 -0.444 3.516 3.960 0.000 0.000 0.240 127 G HA3 -0.444 3.516 3.960 0.000 0.000 0.240 127 G C 0.550 175.475 174.900 0.042 0.000 1.102 127 G CA 0.831 45.948 45.100 0.029 0.000 0.694 127 G HN 0.612 nan 8.290 nan 0.000 0.531 128 R N 1.253 121.804 120.500 0.085 0.000 2.638 128 R HA 0.315 4.655 4.340 0.000 0.000 0.268 128 R C 1.410 177.767 176.300 0.095 0.000 1.006 128 R CA 0.124 56.282 56.100 0.097 0.000 1.088 128 R CB -0.254 30.130 30.300 0.140 0.000 0.950 128 R HN 0.554 nan 8.270 nan 0.000 0.419 129 G N 2.797 111.637 108.800 0.067 0.000 3.440 129 G HA2 0.031 3.991 3.960 0.000 0.000 0.263 129 G HA3 0.031 3.991 3.960 0.000 0.000 0.263 129 G C -0.116 174.838 174.900 0.089 0.000 1.236 129 G CA -0.211 44.922 45.100 0.055 0.000 0.927 129 G HN 0.534 nan 8.290 nan 0.000 0.530 130 N N -0.751 118.036 118.700 0.145 0.000 3.243 130 N HA 0.432 5.172 4.740 0.000 0.000 0.280 130 N C -1.901 173.797 175.510 0.312 0.000 1.545 130 N CA -0.628 52.527 53.050 0.174 0.000 0.854 130 N CB 1.649 40.196 38.487 0.100 0.000 1.612 130 N HN 0.110 nan 8.380 nan 0.000 0.577 131 Y N -0.208 120.130 120.300 0.063 0.000 2.521 131 Y HA 0.422 4.972 4.550 0.000 0.000 0.332 131 Y C -1.993 173.870 175.900 -0.061 0.000 1.121 131 Y CA -0.669 57.411 58.100 -0.033 0.000 1.037 131 Y CB 1.287 39.569 38.460 -0.297 0.000 1.330 131 Y HN 0.487 nan 8.280 nan 0.000 0.452 132 N N 4.887 123.142 118.700 -0.741 0.000 2.577 132 N HA 0.802 5.542 4.740 0.000 0.000 0.285 132 N C -1.525 173.579 175.510 -0.676 0.000 1.309 132 N CA -0.332 52.411 53.050 -0.512 0.000 0.798 132 N CB 2.583 40.926 38.487 -0.240 0.000 1.463 132 N HN 0.799 nan 8.380 nan 0.000 0.518 133 L N -4.278 116.767 121.223 -0.296 0.000 3.104 133 L HA 0.875 5.215 4.340 0.000 0.000 0.290 133 L C -1.020 175.803 176.870 -0.079 0.000 0.993 133 L CA -0.797 53.923 54.840 -0.200 0.000 1.016 133 L CB 1.246 43.219 42.059 -0.142 0.000 1.599 133 L HN 0.676 nan 8.230 nan 0.000 0.365 134 G N 0.173 108.941 108.800 -0.054 0.000 2.691 134 G HA2 0.596 4.556 3.960 0.000 0.000 0.298 134 G HA3 0.596 4.556 3.960 0.000 0.000 0.298 134 G C -1.972 172.912 174.900 -0.027 0.000 1.471 134 G CA -0.736 44.352 45.100 -0.020 0.000 0.912 134 G HN 0.644 nan 8.290 nan 0.000 0.553 135 L N 0.707 121.934 121.223 0.006 0.000 2.421 135 L HA 0.601 4.941 4.340 0.000 0.000 0.263 135 L C 1.858 178.731 176.870 0.005 0.000 1.122 135 L CA -0.718 54.114 54.840 -0.013 0.000 0.804 135 L CB 1.167 43.249 42.059 0.038 0.000 1.150 135 L HN 0.831 nan 8.230 nan 0.000 0.457 136 R N -0.633 119.861 120.500 -0.011 0.000 2.279 136 R HA 0.350 4.690 4.340 0.000 0.000 0.195 136 R C 0.150 176.458 176.300 0.015 0.000 0.905 136 R CA -0.143 55.956 56.100 -0.002 0.000 1.044 136 R CB 0.312 30.605 30.300 -0.012 0.000 1.056 136 R HN 0.567 nan 8.270 nan 0.000 0.535 137 E N 1.435 121.649 120.200 0.023 0.000 2.212 137 E HA 0.073 4.423 4.350 0.000 0.000 0.270 137 E C -0.013 176.662 176.600 0.124 0.000 0.956 137 E CA -0.496 55.933 56.400 0.048 0.000 0.825 137 E CB 1.539 31.255 29.700 0.028 0.000 1.167 137 E HN 0.188 nan 8.360 nan 0.000 0.400 138 Q N 2.939 122.828 119.800 0.148 0.000 2.214 138 Q HA 0.027 4.367 4.340 0.000 0.000 0.229 138 Q C 1.329 177.519 176.000 0.317 0.000 0.835 138 Q CA 0.267 56.229 55.803 0.265 0.000 0.953 138 Q CB 0.065 28.848 28.738 0.074 0.000 1.131 138 Q HN 0.622 nan 8.270 nan 0.000 0.501 139 L N -2.472 118.866 121.223 0.191 0.000 2.558 139 L HA 0.351 4.691 4.340 0.000 0.000 0.225 139 L C 1.859 178.831 176.870 0.169 0.000 1.128 139 L CA 0.222 55.165 54.840 0.171 0.000 0.868 139 L CB -0.313 41.824 42.059 0.130 0.000 1.006 139 L HN -0.091 nan 8.230 nan 0.000 0.454 140 I N -0.112 120.531 120.570 0.123 0.000 2.567 140 I HA -0.168 4.002 4.170 0.000 0.000 0.257 140 I C 0.864 176.927 176.117 -0.090 0.000 1.184 140 I CA 0.678 61.953 61.300 -0.042 0.000 1.451 140 I CB -0.210 37.678 38.000 -0.188 0.000 1.089 140 I HN 0.149 nan 8.210 nan 0.000 0.441 141 F N 1.770 121.729 119.950 0.016 0.000 2.480 141 F HA 0.063 4.590 4.527 0.000 0.000 0.319 141 F C -0.666 175.155 175.800 0.034 0.000 1.230 141 F CA -1.443 56.578 58.000 0.035 0.000 1.285 141 F CB -0.446 38.588 39.000 0.057 0.000 1.208 141 F HN -0.160 nan 8.300 nan 0.000 0.579 142 P HA -0.124 nan 4.420 nan 0.000 0.204 142 P C 0.698 178.081 177.300 0.139 0.000 1.215 142 P CA 1.356 64.550 63.100 0.157 0.000 0.908 142 P CB -0.139 31.648 31.700 0.145 0.000 0.738 143 E N -0.317 119.965 120.200 0.136 0.000 2.492 143 E HA -0.127 4.223 4.350 0.000 0.000 0.204 143 E C 0.761 177.399 176.600 0.063 0.000 1.073 143 E CA 0.504 56.955 56.400 0.085 0.000 0.887 143 E CB -0.770 28.971 29.700 0.068 0.000 0.813 143 E HN 0.267 nan 8.360 nan 0.000 0.562 144 I N 1.484 122.106 120.570 0.087 0.000 2.707 144 I HA 0.101 4.271 4.170 0.000 0.000 0.309 144 I C 0.626 176.789 176.117 0.077 0.000 1.001 144 I CA -0.596 60.739 61.300 0.060 0.000 1.129 144 I CB 1.945 39.976 38.000 0.052 0.000 1.308 144 I HN 0.012 nan 8.210 nan 0.000 0.466 145 T N 1.964 116.554 114.554 0.059 0.000 2.893 145 T HA 0.249 4.599 4.350 0.000 0.000 0.281 145 T C 0.425 175.192 174.700 0.111 0.000 1.027 145 T CA 0.256 62.407 62.100 0.085 0.000 0.953 145 T CB 0.586 69.493 68.868 0.066 0.000 1.434 145 T HN 0.576 nan 8.240 nan 0.000 0.597 146 Y N 0.399 120.711 120.300 0.020 0.000 2.539 146 Y HA 0.131 4.681 4.550 0.000 0.000 0.284 146 Y C 2.009 177.916 175.900 0.012 0.000 1.134 146 Y CA 1.140 59.251 58.100 0.018 0.000 1.251 146 Y CB -0.272 38.197 38.460 0.015 0.000 1.260 146 Y HN 0.743 nan 8.280 nan 0.000 0.528 147 D N 0.281 120.729 120.400 0.080 0.000 2.263 147 D HA -0.213 4.427 4.640 0.000 0.000 0.208 147 D C 1.564 177.816 176.300 -0.081 0.000 0.971 147 D CA 1.173 55.177 54.000 0.008 0.000 0.867 147 D CB -0.444 40.414 40.800 0.096 0.000 0.929 147 D HN 0.323 nan 8.370 nan 0.000 0.492 148 M N 1.005 120.560 119.600 -0.076 0.000 2.581 148 M HA 0.139 4.619 4.480 0.000 0.000 0.224 148 M C -0.404 175.834 176.300 -0.103 0.000 1.171 148 M CA -0.244 55.014 55.300 -0.069 0.000 0.993 148 M CB 0.214 32.791 32.600 -0.038 0.000 1.685 148 M HN 0.058 nan 8.290 nan 0.000 0.479 149 V N -0.901 118.910 119.914 -0.173 0.000 2.383 149 V HA 0.382 4.502 4.120 0.000 0.000 0.275 149 V C 0.684 176.698 176.094 -0.134 0.000 1.036 149 V CA -0.539 61.661 62.300 -0.167 0.000 0.889 149 V CB 0.681 32.363 31.823 -0.236 0.000 0.985 149 V HN 0.435 nan 8.190 nan 0.000 0.459 150 D N 3.796 124.142 120.400 -0.091 0.000 2.271 150 D HA 0.345 4.985 4.640 0.000 0.000 0.206 150 D C 0.570 176.834 176.300 -0.061 0.000 0.967 150 D CA 1.122 55.082 54.000 -0.067 0.000 0.867 150 D CB 0.793 41.563 40.800 -0.051 0.000 0.960 150 D HN 1.169 nan 8.370 nan 0.000 0.509 151 A N -0.592 122.189 122.820 -0.065 0.000 2.550 151 A HA 0.406 4.726 4.320 0.000 0.000 0.295 151 A C -1.114 176.441 177.584 -0.048 0.000 1.001 151 A CA -0.797 51.209 52.037 -0.051 0.000 0.660 151 A CB 0.102 19.081 19.000 -0.036 0.000 1.308 151 A HN 0.135 nan 8.150 nan 0.000 0.426 152 L N 0.428 121.631 121.223 -0.035 0.000 2.453 152 L HA 0.642 4.982 4.340 0.000 0.000 0.274 152 L C 0.541 177.398 176.870 -0.022 0.000 1.270 152 L CA 1.190 56.017 54.840 -0.022 0.000 0.822 152 L CB 0.101 42.155 42.059 -0.009 0.000 1.091 152 L HN 0.809 nan 8.230 nan 0.000 0.546 153 R N 0.803 121.297 120.500 -0.010 0.000 3.090 153 R HA 0.354 4.694 4.340 0.000 0.000 0.264 153 R C -0.315 175.988 176.300 0.005 0.000 1.380 153 R CA 0.504 56.596 56.100 -0.015 0.000 0.952 153 R CB 0.287 30.568 30.300 -0.032 0.000 1.428 153 R HN 0.961 nan 8.270 nan 0.000 0.371 154 G N 2.013 110.816 108.800 0.004 0.000 2.516 154 G HA2 0.636 4.596 3.960 0.000 0.000 0.276 154 G HA3 0.636 4.596 3.960 0.000 0.000 0.276 154 G C 0.080 174.988 174.900 0.015 0.000 1.390 154 G CA 0.187 45.300 45.100 0.020 0.000 1.050 154 G HN 0.558 nan 8.290 nan 0.000 0.519 155 M N -2.950 116.662 119.600 0.021 0.000 3.490 155 M HA 0.407 4.887 4.480 0.000 0.000 0.306 155 M C -2.492 173.816 176.300 0.013 0.000 1.248 155 M CA -0.991 54.314 55.300 0.010 0.000 0.875 155 M CB 1.757 34.364 32.600 0.012 0.000 1.761 155 M HN 0.307 nan 8.290 nan 0.000 0.529 156 D N 2.708 123.111 120.400 0.004 0.000 2.696 156 D HA 0.668 5.308 4.640 0.000 0.000 0.251 156 D C -0.960 175.351 176.300 0.019 0.000 1.188 156 D CA -0.183 53.817 54.000 0.000 0.000 0.876 156 D CB 2.318 43.105 40.800 -0.023 0.000 1.334 156 D HN 0.750 nan 8.370 nan 0.000 0.540 157 I N -1.256 119.343 120.570 0.049 0.000 2.404 157 I HA 0.820 4.991 4.170 0.000 0.000 0.293 157 I C -0.195 175.960 176.117 0.063 0.000 0.992 157 I CA -1.018 60.337 61.300 0.093 0.000 1.149 157 I CB 1.869 39.997 38.000 0.215 0.000 1.315 157 I HN 0.201 nan 8.210 nan 0.000 0.446 158 A N 5.249 128.104 122.820 0.058 0.000 2.269 158 A HA 0.871 5.191 4.320 0.000 0.000 0.327 158 A C -0.571 177.059 177.584 0.077 0.000 1.112 158 A CA -0.736 51.326 52.037 0.041 0.000 0.865 158 A CB 1.954 20.964 19.000 0.016 0.000 1.227 158 A HN 1.040 nan 8.150 nan 0.000 0.498 159 V N 1.544 121.501 119.914 0.071 0.000 2.719 159 V HA 0.468 4.588 4.120 0.000 0.000 0.289 159 V C -1.136 174.986 176.094 0.048 0.000 1.167 159 V CA -0.439 61.898 62.300 0.060 0.000 0.929 159 V CB 1.143 33.020 31.823 0.089 0.000 1.050 159 V HN 0.914 nan 8.190 nan 0.000 0.448 160 V N 5.171 125.096 119.914 0.018 0.000 2.904 160 V HA 0.802 4.922 4.120 0.000 0.000 0.305 160 V C 0.540 176.639 176.094 0.009 0.000 1.067 160 V CA -0.127 62.186 62.300 0.022 0.000 1.044 160 V CB 1.806 33.635 31.823 0.010 0.000 1.050 160 V HN 0.973 nan 8.190 nan 0.000 0.475 161 T N 0.177 114.747 114.554 0.026 0.000 2.900 161 T HA 0.307 4.657 4.350 0.000 0.000 0.303 161 T C 0.640 175.355 174.700 0.025 0.000 1.142 161 T CA 0.152 62.267 62.100 0.025 0.000 1.007 161 T CB 1.691 70.588 68.868 0.048 0.000 1.156 161 T HN 0.935 nan 8.240 nan 0.000 0.490 162 T N -0.957 113.613 114.554 0.027 0.000 3.129 162 T HA 0.392 4.742 4.350 0.000 0.000 0.251 162 T C 0.879 175.588 174.700 0.015 0.000 1.117 162 T CA 0.081 62.189 62.100 0.014 0.000 1.034 162 T CB -0.277 68.601 68.868 0.016 0.000 0.968 162 T HN 0.807 nan 8.240 nan 0.000 0.526 163 A N 1.105 123.942 122.820 0.029 0.000 2.445 163 A HA 0.378 4.698 4.320 0.000 0.000 0.242 163 A C 0.892 178.476 177.584 0.001 0.000 1.075 163 A CA -0.387 51.662 52.037 0.020 0.000 0.777 163 A CB 0.271 19.294 19.000 0.038 0.000 1.013 163 A HN 0.608 nan 8.150 nan 0.000 0.493 164 E N 0.176 120.362 120.200 -0.023 0.000 2.489 164 E HA 0.044 4.394 4.350 0.000 0.000 0.204 164 E C 0.842 177.420 176.600 -0.036 0.000 1.006 164 E CA 0.750 57.136 56.400 -0.024 0.000 0.936 164 E CB 0.430 30.115 29.700 -0.025 0.000 1.002 164 E HN 0.894 nan 8.360 nan 0.000 0.488 165 T N -2.011 112.504 114.554 -0.064 0.000 2.675 165 T HA 0.242 4.592 4.350 0.000 0.000 0.241 165 T C 0.523 175.155 174.700 -0.112 0.000 0.949 165 T CA -0.414 61.637 62.100 -0.082 0.000 1.077 165 T CB 0.851 69.653 68.868 -0.111 0.000 1.797 165 T HN -0.309 nan 8.240 nan 0.000 0.551 166 D N -0.404 119.892 120.400 -0.174 0.000 2.514 166 D HA 0.222 4.862 4.640 0.000 0.000 0.249 166 D C 2.003 178.024 176.300 -0.465 0.000 1.036 166 D CA 0.365 54.160 54.000 -0.342 0.000 0.911 166 D CB 0.179 40.812 40.800 -0.279 0.000 1.145 166 D HN 0.599 nan 8.370 nan 0.000 0.495 167 E N 0.721 120.763 120.200 -0.262 0.000 2.152 167 E HA -0.023 4.327 4.350 0.000 0.000 0.192 167 E C 1.631 178.206 176.600 -0.043 0.000 0.983 167 E CA 0.589 56.886 56.400 -0.171 0.000 0.818 167 E CB -0.001 29.674 29.700 -0.042 0.000 0.758 167 E HN 0.293 nan 8.360 nan 0.000 0.467 168 E N -0.248 119.903 120.200 -0.082 0.000 2.265 168 E HA -0.116 4.234 4.350 0.000 0.000 0.196 168 E C 1.503 178.132 176.600 0.047 0.000 0.996 168 E CA 0.907 57.282 56.400 -0.042 0.000 0.832 168 E CB 0.056 29.636 29.700 -0.200 0.000 0.756 168 E HN 0.282 nan 8.360 nan 0.000 0.491 169 A N 0.261 123.032 122.820 -0.081 0.000 2.127 169 A HA 0.061 4.381 4.320 0.000 0.000 0.204 169 A C 1.827 179.337 177.584 -0.123 0.000 1.243 169 A CA 0.046 52.057 52.037 -0.042 0.000 0.887 169 A CB 0.137 19.145 19.000 0.014 0.000 0.933 169 A HN -0.025 nan 8.150 nan 0.000 0.479 170 R N 1.424 121.646 120.500 -0.464 0.000 2.083 170 R HA -0.064 4.276 4.340 0.000 0.000 0.237 170 R C 1.925 178.109 176.300 -0.194 0.000 1.137 170 R CA 2.371 58.145 56.100 -0.542 0.000 0.951 170 R CB -1.177 28.780 30.300 -0.571 0.000 0.851 170 R HN 0.365 nan 8.270 nan 0.000 0.434 171 A N 0.977 123.751 122.820 -0.077 0.000 1.829 171 A HA -0.150 4.170 4.320 0.000 0.000 0.216 171 A C 2.180 179.799 177.584 0.059 0.000 1.207 171 A CA 1.621 53.664 52.037 0.010 0.000 0.622 171 A CB -1.281 17.776 19.000 0.094 0.000 0.846 171 A HN 0.391 nan 8.150 nan 0.000 0.447 172 L N -0.536 120.757 121.223 0.116 0.000 2.198 172 L HA -0.230 4.110 4.340 0.000 0.000 0.218 172 L C 2.174 179.103 176.870 0.099 0.000 1.084 172 L CA 1.938 56.865 54.840 0.146 0.000 0.779 172 L CB -0.239 41.919 42.059 0.166 0.000 0.890 172 L HN 0.473 nan 8.230 nan 0.000 0.439 173 L N -1.867 119.371 121.223 0.024 0.000 2.446 173 L HA -0.047 4.293 4.340 0.000 0.000 0.219 173 L C 2.285 179.294 176.870 0.231 0.000 1.116 173 L CA 0.575 55.362 54.840 -0.088 0.000 0.844 173 L CB -0.190 41.604 42.059 -0.442 0.000 0.970 173 L HN 0.351 nan 8.230 nan 0.000 0.457 174 E N 0.289 120.608 120.200 0.199 0.000 2.060 174 E HA -0.135 4.215 4.350 0.000 0.000 0.189 174 E C 2.096 178.807 176.600 0.186 0.000 0.974 174 E CA 0.556 57.101 56.400 0.241 0.000 0.808 174 E CB 0.221 29.993 29.700 0.119 0.000 0.768 174 E HN 0.236 nan 8.360 nan 0.000 0.453 175 L N 0.746 122.047 121.223 0.130 0.000 2.265 175 L HA -0.167 4.173 4.340 0.000 0.000 0.215 175 L C 2.069 179.028 176.870 0.148 0.000 1.117 175 L CA 1.175 56.077 54.840 0.103 0.000 0.782 175 L CB -0.351 41.745 42.059 0.062 0.000 0.914 175 L HN 0.194 nan 8.230 nan 0.000 0.441 176 L N -1.094 120.259 121.223 0.218 0.000 2.162 176 L HA 0.154 4.494 4.340 0.000 0.000 0.205 176 L C 1.156 178.175 176.870 0.247 0.000 1.086 176 L CA 0.840 55.842 54.840 0.268 0.000 0.778 176 L CB -0.273 41.984 42.059 0.330 0.000 0.928 176 L HN 0.475 nan 8.230 nan 0.000 0.446 177 G N -0.628 108.346 108.800 0.289 0.000 2.441 177 G HA2 -0.148 3.812 3.960 0.000 0.000 0.139 177 G HA3 -0.148 3.812 3.960 0.000 0.000 0.139 177 G C -0.555 174.433 174.900 0.147 0.000 1.067 177 G CA -0.889 44.322 45.100 0.185 0.000 0.766 177 G HN -0.041 nan 8.290 nan 0.000 0.484 178 F N 0.784 120.787 119.950 0.089 0.000 2.371 178 F HA 0.454 4.981 4.527 0.000 0.000 0.363 178 F C -1.462 174.337 175.800 -0.003 0.000 1.122 178 F CA -2.581 55.420 58.000 0.002 0.000 1.129 178 F CB 1.867 40.868 39.000 0.003 0.000 1.173 178 F HN -0.095 nan 8.300 nan 0.000 0.489 179 P HA -0.124 nan 4.420 nan 0.000 0.272 179 P C -0.399 176.833 177.300 -0.114 0.000 1.542 179 P CA 0.308 63.364 63.100 -0.073 0.000 0.846 179 P CB -0.910 30.734 31.700 -0.093 0.000 1.782 180 F N 0.133 120.131 119.950 0.080 0.000 2.623 180 F HA -0.049 4.478 4.527 0.000 0.000 0.383 180 F C 1.975 177.793 175.800 0.030 0.000 1.077 180 F CA 0.362 58.413 58.000 0.085 0.000 1.268 180 F CB 0.364 39.433 39.000 0.115 0.000 1.053 180 F HN -0.002 nan 8.300 nan 0.000 0.571 181 R N 3.200 123.808 120.500 0.179 0.000 2.340 181 R HA -0.030 4.310 4.340 0.000 0.000 0.215 181 R C 0.954 177.340 176.300 0.144 0.000 1.017 181 R CA -0.034 56.126 56.100 0.100 0.000 1.111 181 R CB -0.271 30.084 30.300 0.092 0.000 1.049 181 R HN 0.666 nan 8.270 nan 0.000 0.490 182 K N 0.000 120.534 120.400 0.223 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.386 56.287 0.166 0.000 0.838 182 K CB 0.000 32.575 32.500 0.125 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543