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 3huz_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.311 177.300 0.018 0.000 1.155 2 P CA 0.000 63.114 63.100 0.024 0.000 0.800 2 P CB 0.000 31.711 31.700 0.018 0.000 0.726 3 L N -0.150 121.084 121.223 0.018 0.000 4.892 3 L HA -0.147 4.193 4.340 0.000 0.000 0.403 3 L C -0.493 176.352 176.870 -0.041 0.000 0.913 3 L CA 1.893 56.736 54.840 0.004 0.000 1.653 3 L CB -1.118 40.954 42.059 0.021 0.000 1.780 3 L HN 0.658 nan 8.230 nan 0.000 0.597 4 D N -0.050 120.322 120.400 -0.047 0.000 2.386 4 D HA 0.572 5.212 4.640 0.000 0.000 0.247 4 D C -0.343 175.907 176.300 -0.084 0.000 1.336 4 D CA 0.010 53.965 54.000 -0.076 0.000 0.976 4 D CB 1.366 42.141 40.800 -0.043 0.000 1.257 4 D HN 0.082 nan 8.370 nan 0.000 0.570 5 V N -0.665 119.159 119.914 -0.149 0.000 2.668 5 V HA 0.685 4.805 4.120 0.000 0.000 0.304 5 V C 1.477 177.463 176.094 -0.179 0.000 1.071 5 V CA -0.333 61.891 62.300 -0.127 0.000 0.894 5 V CB 0.990 32.764 31.823 -0.082 0.000 1.008 5 V HN 0.523 nan 8.190 nan 0.000 0.425 6 A N 3.689 126.444 122.820 -0.108 0.000 1.969 6 A HA -0.221 4.099 4.320 0.000 0.000 0.223 6 A C 1.802 179.307 177.584 -0.131 0.000 1.218 6 A CA 2.754 54.733 52.037 -0.097 0.000 0.667 6 A CB -0.604 18.367 19.000 -0.048 0.000 0.826 6 A HN 1.115 nan 8.150 nan 0.000 0.472 7 L N -1.282 119.859 121.223 -0.137 0.000 2.109 7 L HA -0.106 4.234 4.340 0.000 0.000 0.207 7 L C 2.588 179.153 176.870 -0.508 0.000 1.086 7 L CA 1.793 56.548 54.840 -0.141 0.000 0.760 7 L CB -0.251 41.842 42.059 0.057 0.000 0.910 7 L HN 0.488 nan 8.230 nan 0.000 0.437 8 K N -0.077 119.815 120.400 -0.846 0.000 2.211 8 K HA -0.229 4.091 4.320 0.000 0.000 0.203 8 K C 2.226 178.338 176.600 -0.812 0.000 1.050 8 K CA 1.079 56.507 56.287 -1.432 0.000 0.945 8 K CB 0.095 31.807 32.500 -1.314 0.000 0.732 8 K HN 0.228 nan 8.250 nan 0.000 0.451 9 R N 0.753 120.965 120.500 -0.480 0.000 2.057 9 R HA -0.097 4.243 4.340 0.000 0.000 0.229 9 R C 1.988 178.200 176.300 -0.145 0.000 1.136 9 R CA 1.446 57.379 56.100 -0.278 0.000 0.952 9 R CB -0.090 30.110 30.300 -0.168 0.000 0.848 9 R HN -0.146 nan 8.270 nan 0.000 0.430 10 K N -0.405 119.930 120.400 -0.108 0.000 2.366 10 K HA -0.206 4.114 4.320 0.000 0.000 0.202 10 K C 1.473 178.109 176.600 0.060 0.000 1.045 10 K CA 1.243 57.523 56.287 -0.011 0.000 0.934 10 K CB -0.376 32.133 32.500 0.013 0.000 0.746 10 K HN 0.312 nan 8.250 nan 0.000 0.470 11 Y N -0.823 119.401 120.300 -0.127 0.000 2.186 11 Y HA -0.088 4.462 4.550 0.000 0.000 0.286 11 Y C 1.676 177.653 175.900 0.128 0.000 1.109 11 Y CA 1.191 59.286 58.100 -0.007 0.000 1.099 11 Y CB -0.783 37.626 38.460 -0.085 0.000 1.030 11 Y HN 0.089 nan 8.280 nan 0.000 0.495 12 Y N 1.285 121.440 120.300 -0.243 0.000 2.062 12 Y HA -0.271 4.279 4.550 0.000 0.000 0.276 12 Y C 0.782 176.552 175.900 -0.216 0.000 1.189 12 Y CA 1.201 59.133 58.100 -0.279 0.000 1.130 12 Y CB -0.316 38.075 38.460 -0.115 0.000 0.959 12 Y HN 0.275 nan 8.280 nan 0.000 0.499 13 E N 0.892 121.126 120.200 0.057 0.000 2.167 13 E HA 0.248 4.598 4.350 0.000 0.000 0.247 13 E C -0.141 176.459 176.600 -0.000 0.000 0.961 13 E CA 0.067 56.473 56.400 0.010 0.000 0.797 13 E CB 1.469 31.182 29.700 0.022 0.000 1.182 13 E HN 0.536 nan 8.360 nan 0.000 0.437 14 E N 1.208 121.402 120.200 -0.011 0.000 2.406 14 E HA -0.202 4.148 4.350 0.000 0.000 0.220 14 E C 0.627 177.238 176.600 0.019 0.000 0.878 14 E CA 0.651 57.058 56.400 0.012 0.000 2.308 14 E CB -0.912 28.806 29.700 0.030 0.000 3.082 14 E HN 0.188 nan 8.360 nan 0.000 0.902 15 V N 2.573 122.508 119.914 0.035 0.000 2.214 15 V HA -0.269 3.851 4.120 0.000 0.000 0.245 15 V C 2.377 178.469 176.094 -0.004 0.000 1.047 15 V CA 2.350 64.696 62.300 0.077 0.000 0.998 15 V CB -0.893 31.072 31.823 0.236 0.000 0.633 15 V HN 0.302 nan 8.190 nan 0.000 0.446 16 R N 0.376 120.753 120.500 -0.204 0.000 2.206 16 R HA -0.203 4.137 4.340 0.000 0.000 0.240 16 R C 0.462 176.727 176.300 -0.059 0.000 1.117 16 R CA 2.796 58.753 56.100 -0.238 0.000 0.915 16 R CB -2.640 27.430 30.300 -0.383 0.000 0.888 16 R HN 0.503 nan 8.270 nan 0.000 0.432 17 P HA -0.168 nan 4.420 nan 0.000 0.214 17 P C 0.974 178.312 177.300 0.064 0.000 1.163 17 P CA 1.389 64.493 63.100 0.008 0.000 0.889 17 P CB -0.166 31.529 31.700 -0.008 0.000 0.790 18 E N -0.513 119.726 120.200 0.066 0.000 2.448 18 E HA -0.119 4.231 4.350 0.000 0.000 0.203 18 E C 1.806 178.512 176.600 0.177 0.000 1.046 18 E CA 0.691 57.152 56.400 0.100 0.000 0.871 18 E CB -0.935 28.819 29.700 0.090 0.000 0.790 18 E HN 0.287 nan 8.360 nan 0.000 0.545 19 L N -0.964 120.379 121.223 0.200 0.000 2.515 19 L HA 0.173 4.513 4.340 0.000 0.000 0.223 19 L C 1.825 178.950 176.870 0.426 0.000 1.079 19 L CA 0.049 55.078 54.840 0.315 0.000 0.857 19 L CB 0.008 42.183 42.059 0.194 0.000 1.050 19 L HN 0.145 nan 8.230 nan 0.000 0.476 20 I N -0.117 120.630 120.570 0.295 0.000 2.339 20 I HA -0.138 4.032 4.170 0.000 0.000 0.245 20 I C 2.823 179.022 176.117 0.137 0.000 1.096 20 I CA 0.575 62.037 61.300 0.271 0.000 1.408 20 I CB -0.372 37.724 38.000 0.159 0.000 1.092 20 I HN 0.248 nan 8.210 nan 0.000 0.423 21 R N 2.184 122.747 120.500 0.105 0.000 2.070 21 R HA -0.145 4.195 4.340 0.000 0.000 0.233 21 R C 2.180 178.496 176.300 0.026 0.000 1.137 21 R CA 1.731 57.860 56.100 0.049 0.000 0.945 21 R CB -0.513 29.811 30.300 0.041 0.000 0.845 21 R HN 0.283 nan 8.270 nan 0.000 0.430 22 R N -1.088 119.465 120.500 0.089 0.000 2.115 22 R HA -0.039 4.301 4.340 0.000 0.000 0.226 22 R C 0.892 177.035 176.300 -0.261 0.000 1.100 22 R CA 1.198 57.286 56.100 -0.019 0.000 0.980 22 R CB 0.031 30.419 30.300 0.146 0.000 0.875 22 R HN 0.218 nan 8.270 nan 0.000 0.445 23 F N -0.453 119.387 119.950 -0.184 0.000 2.698 23 F HA 0.312 4.839 4.527 0.000 0.000 0.304 23 F C 0.787 176.256 175.800 -0.552 0.000 1.108 23 F CA -0.507 57.244 58.000 -0.415 0.000 1.263 23 F CB 0.630 39.245 39.000 -0.640 0.000 1.013 23 F HN -0.037 nan 8.300 nan 0.000 0.532 24 G N 1.238 109.939 108.800 -0.165 0.000 2.072 24 G HA2 -0.330 3.630 3.960 0.000 0.000 0.242 24 G HA3 -0.330 3.630 3.960 0.000 0.000 0.242 24 G C 0.026 174.839 174.900 -0.144 0.000 0.694 24 G CA 0.367 45.399 45.100 -0.114 0.000 1.084 24 G HN 0.300 nan 8.290 nan 0.000 0.350 25 Y N 0.099 120.444 120.300 0.074 0.000 2.786 25 Y HA 0.441 4.991 4.550 0.000 0.000 0.466 25 Y C 1.680 177.595 175.900 0.025 0.000 1.433 25 Y CA 0.228 58.362 58.100 0.057 0.000 1.983 25 Y CB 0.203 38.693 38.460 0.050 0.000 1.771 25 Y HN 0.364 nan 8.280 nan 0.000 0.667 26 Q N -1.335 118.615 119.800 0.249 0.000 1.695 26 Q HA 0.159 4.499 4.340 0.000 0.000 0.146 26 Q C -0.906 175.117 176.000 0.039 0.000 0.477 26 Q CA -0.072 55.794 55.803 0.105 0.000 0.781 26 Q CB -0.374 28.417 28.738 0.089 0.000 0.877 26 Q HN 0.501 nan 8.270 nan 0.000 0.227 27 N N 2.169 120.886 118.700 0.028 0.000 2.458 27 N HA 0.097 4.837 4.740 0.000 0.000 0.270 27 N C 0.933 176.385 175.510 -0.097 0.000 1.102 27 N CA 0.117 53.141 53.050 -0.044 0.000 0.967 27 N CB 1.622 40.118 38.487 0.016 0.000 1.078 27 N HN 0.016 nan 8.380 nan 0.000 0.471 28 V N 1.079 120.834 119.914 -0.266 0.000 3.284 28 V HA -0.147 3.973 4.120 0.000 0.000 0.273 28 V C 0.935 176.927 176.094 -0.169 0.000 1.178 28 V CA 1.140 63.228 62.300 -0.353 0.000 1.177 28 V CB -0.872 30.575 31.823 -0.626 0.000 0.793 28 V HN 0.721 nan 8.190 nan 0.000 0.536 29 W N 0.125 121.390 121.300 -0.058 0.000 3.239 29 W HA 0.213 4.873 4.660 0.000 0.000 0.368 29 W C 1.675 178.156 176.519 -0.063 0.000 1.154 29 W CA -0.108 57.209 57.345 -0.046 0.000 1.860 29 W CB 0.563 30.009 29.460 -0.024 0.000 1.094 29 W HN 0.420 nan 8.180 nan 0.000 0.643 30 E N -0.493 119.772 120.200 0.108 0.000 2.639 30 E HA 0.036 4.386 4.350 0.000 0.000 0.225 30 E C 0.188 176.636 176.600 -0.254 0.000 0.921 30 E CA -0.014 56.378 56.400 -0.013 0.000 1.184 30 E CB 0.222 29.935 29.700 0.021 0.000 1.160 30 E HN -0.039 nan 8.360 nan 0.000 0.547 31 V N 3.366 123.084 119.914 -0.327 0.000 2.397 31 V HA 0.204 4.324 4.120 0.000 0.000 0.262 31 V C -2.348 173.601 176.094 -0.241 0.000 1.047 31 V CA -1.797 60.139 62.300 -0.606 0.000 1.003 31 V CB 0.182 31.768 31.823 -0.395 0.000 1.037 31 V HN 0.025 nan 8.190 nan 0.000 0.480 32 P HA -0.105 nan 4.420 nan 0.000 0.255 32 P C -0.597 176.756 177.300 0.089 0.000 1.123 32 P CA 0.978 64.038 63.100 -0.067 0.000 0.766 32 P CB 0.019 31.663 31.700 -0.093 0.000 0.705 33 R N 3.420 123.964 120.500 0.072 0.000 2.740 33 R HA 0.432 4.772 4.340 0.000 0.000 0.273 33 R C -0.937 175.321 176.300 -0.070 0.000 0.998 33 R CA -0.991 55.159 56.100 0.083 0.000 0.900 33 R CB 1.207 31.636 30.300 0.215 0.000 1.223 33 R HN 0.272 nan 8.270 nan 0.000 0.466 34 L N 3.593 124.692 121.223 -0.207 0.000 2.360 34 L HA 0.153 4.493 4.340 0.000 0.000 0.276 34 L C 1.280 178.030 176.870 -0.200 0.000 1.121 34 L CA 0.128 54.808 54.840 -0.267 0.000 0.845 34 L CB 1.170 42.919 42.059 -0.517 0.000 1.143 34 L HN 0.807 nan 8.230 nan 0.000 0.452 35 E N 2.826 122.937 120.200 -0.148 0.000 2.045 35 E HA -0.003 4.347 4.350 0.000 0.000 0.190 35 E C -0.002 176.521 176.600 -0.128 0.000 0.968 35 E CA 0.876 57.212 56.400 -0.108 0.000 0.813 35 E CB 0.511 30.168 29.700 -0.072 0.000 0.780 35 E HN 0.622 nan 8.360 nan 0.000 0.455 36 K N -1.575 118.747 120.400 -0.131 0.000 2.614 36 K HA 0.518 4.838 4.320 0.000 0.000 0.293 36 K C -1.338 175.201 176.600 -0.102 0.000 1.045 36 K CA -0.791 55.425 56.287 -0.118 0.000 0.880 36 K CB 1.981 34.440 32.500 -0.070 0.000 1.552 36 K HN -0.159 nan 8.250 nan 0.000 0.404 37 V N 1.475 121.353 119.914 -0.061 0.000 2.568 37 V HA 0.207 4.327 4.120 0.000 0.000 0.276 37 V C -1.172 174.946 176.094 0.040 0.000 1.002 37 V CA -0.793 61.503 62.300 -0.007 0.000 0.879 37 V CB 1.624 33.448 31.823 0.003 0.000 1.040 37 V HN 0.572 nan 8.190 nan 0.000 0.457 38 V N 5.993 125.923 119.914 0.027 0.000 2.383 38 V HA 0.510 4.630 4.120 0.000 0.000 0.275 38 V C 0.015 176.136 176.094 0.046 0.000 1.036 38 V CA -0.436 61.878 62.300 0.023 0.000 0.889 38 V CB 1.628 33.451 31.823 -0.000 0.000 0.985 38 V HN 0.704 nan 8.190 nan 0.000 0.459 39 I N 5.079 125.678 120.570 0.049 0.000 2.498 39 I HA 0.597 4.767 4.170 0.000 0.000 0.301 39 I C -0.340 175.779 176.117 0.003 0.000 0.984 39 I CA 0.066 61.402 61.300 0.059 0.000 1.204 39 I CB 1.528 39.581 38.000 0.088 0.000 1.362 39 I HN 0.759 nan 8.210 nan 0.000 0.471 40 N N 5.410 124.110 118.700 -0.001 0.000 2.264 40 N HA 0.361 5.101 4.740 0.000 0.000 0.288 40 N C -1.884 173.607 175.510 -0.031 0.000 1.094 40 N CA -0.495 52.542 53.050 -0.023 0.000 0.817 40 N CB 2.080 40.555 38.487 -0.020 0.000 1.604 40 N HN 0.711 nan 8.380 nan 0.000 0.473 41 Q N 1.234 121.008 119.800 -0.042 0.000 2.325 41 Q HA 0.376 4.716 4.340 0.000 0.000 0.270 41 Q C 0.585 176.558 176.000 -0.044 0.000 1.020 41 Q CA -0.794 54.981 55.803 -0.047 0.000 0.785 41 Q CB 2.035 30.737 28.738 -0.060 0.000 1.259 41 Q HN 0.869 nan 8.270 nan 0.000 0.452 42 G N 2.271 111.044 108.800 -0.045 0.000 2.499 42 G HA2 -0.054 3.906 3.960 0.000 0.000 0.213 42 G HA3 -0.054 3.906 3.960 0.000 0.000 0.213 42 G C 0.813 175.683 174.900 -0.050 0.000 1.230 42 G CA 0.476 45.546 45.100 -0.050 0.000 0.813 42 G HN 0.548 nan 8.290 nan 0.000 0.542 43 L N -0.225 120.969 121.223 -0.048 0.000 3.159 43 L HA -0.286 4.054 4.340 0.000 0.000 0.370 43 L C 2.562 179.409 176.870 -0.038 0.000 1.458 43 L CA 2.485 57.302 54.840 -0.039 0.000 3.093 43 L CB -2.099 39.939 42.059 -0.035 0.000 1.152 43 L HN 1.537 nan 8.230 nan 0.000 0.779 44 G N -0.865 107.909 108.800 -0.044 0.000 3.163 44 G HA2 -0.416 3.544 3.960 0.000 0.000 0.227 44 G HA3 -0.416 3.544 3.960 0.000 0.000 0.227 44 G C 0.674 175.582 174.900 0.014 0.000 1.300 44 G CA 0.582 45.657 45.100 -0.043 0.000 0.867 44 G HN 0.538 nan 8.290 nan 0.000 0.533 45 E N 2.147 122.360 120.200 0.021 0.000 2.629 45 E HA 0.169 4.519 4.350 0.000 0.000 0.213 45 E C 1.679 178.293 176.600 0.023 0.000 1.371 45 E CA 0.654 57.077 56.400 0.038 0.000 1.170 45 E CB -0.680 29.035 29.700 0.024 0.000 1.173 45 E HN 0.763 nan 8.360 nan 0.000 0.474 46 A N 1.021 123.855 122.820 0.023 0.000 2.579 46 A HA 0.040 4.360 4.320 0.000 0.000 0.273 46 A C 0.897 178.495 177.584 0.023 0.000 1.363 46 A CA -0.202 51.843 52.037 0.013 0.000 0.953 46 A CB 0.095 19.098 19.000 0.005 0.000 1.034 46 A HN -0.063 nan 8.150 nan 0.000 0.536 47 K N 0.969 121.390 120.400 0.035 0.000 3.015 47 K HA 0.207 4.527 4.320 0.000 0.000 0.340 47 K C 0.828 177.438 176.600 0.017 0.000 1.002 47 K CA 0.114 56.423 56.287 0.037 0.000 1.190 47 K CB -0.251 32.281 32.500 0.054 0.000 1.241 47 K HN 0.584 nan 8.250 nan 0.000 0.507 48 E N 0.337 120.543 120.200 0.010 0.000 3.638 48 E HA 0.011 4.361 4.350 0.000 0.000 0.289 48 E C -0.075 176.524 176.600 -0.001 0.000 1.464 48 E CA -0.074 56.327 56.400 0.000 0.000 1.396 48 E CB -0.188 29.507 29.700 -0.008 0.000 1.303 48 E HN 0.551 nan 8.360 nan 0.000 0.785 49 D N -1.585 118.812 120.400 -0.005 0.000 2.983 49 D HA -0.268 4.372 4.640 0.000 0.000 0.225 49 D C -0.710 175.586 176.300 -0.006 0.000 1.174 49 D CA 1.641 55.637 54.000 -0.006 0.000 0.831 49 D CB -1.387 39.410 40.800 -0.005 0.000 1.104 49 D HN 1.298 nan 8.370 nan 0.000 0.421 50 A N -0.353 122.464 122.820 -0.005 0.000 2.165 50 A HA -0.215 4.105 4.320 0.000 0.000 0.272 50 A C 0.029 177.610 177.584 -0.005 0.000 1.398 50 A CA 0.941 52.975 52.037 -0.005 0.000 0.726 50 A CB -0.583 18.413 19.000 -0.007 0.000 1.179 50 A HN 0.282 nan 8.150 nan 0.000 0.327 51 R N 2.374 122.872 120.500 -0.002 0.000 2.308 51 R HA 0.302 4.642 4.340 0.000 0.000 0.325 51 R C 1.484 177.780 176.300 -0.007 0.000 1.161 51 R CA -0.173 55.926 56.100 -0.003 0.000 1.022 51 R CB -0.089 30.214 30.300 0.005 0.000 1.091 51 R HN 0.717 nan 8.270 nan 0.000 0.497 52 I N 0.930 121.494 120.570 -0.011 0.000 2.201 52 I HA -0.092 4.078 4.170 0.000 0.000 0.233 52 I C 0.853 176.959 176.117 -0.018 0.000 1.067 52 I CA 0.176 61.467 61.300 -0.014 0.000 1.354 52 I CB -0.645 37.346 38.000 -0.016 0.000 1.108 52 I HN 0.235 nan 8.210 nan 0.000 0.411 53 L N 1.964 123.174 121.223 -0.022 0.000 3.601 53 L HA -0.173 4.167 4.340 0.000 0.000 0.469 53 L C 1.028 177.879 176.870 -0.032 0.000 1.294 53 L CA 0.604 55.427 54.840 -0.028 0.000 0.829 53 L CB -2.153 39.890 42.059 -0.026 0.000 1.628 53 L HN 0.564 nan 8.230 nan 0.000 0.868 54 E N -1.185 118.996 120.200 -0.031 0.000 2.476 54 E HA 0.010 4.360 4.350 0.000 0.000 0.199 54 E C 1.667 178.244 176.600 -0.038 0.000 1.021 54 E CA -0.269 56.111 56.400 -0.033 0.000 0.907 54 E CB 0.931 30.614 29.700 -0.028 0.000 0.974 54 E HN 0.413 nan 8.360 nan 0.000 0.489 55 K N 2.005 122.382 120.400 -0.038 0.000 1.975 55 K HA 0.022 4.342 4.320 0.000 0.000 0.210 55 K C 2.058 178.626 176.600 -0.053 0.000 1.041 55 K CA 1.284 57.546 56.287 -0.043 0.000 0.942 55 K CB -0.331 32.145 32.500 -0.040 0.000 0.729 55 K HN 0.050 nan 8.250 nan 0.000 0.439 56 A N 1.331 124.118 122.820 -0.055 0.000 1.948 56 A HA -0.158 4.162 4.320 0.000 0.000 0.220 56 A C 2.369 179.907 177.584 -0.077 0.000 1.177 56 A CA 2.447 54.443 52.037 -0.069 0.000 0.636 56 A CB -0.775 18.188 19.000 -0.063 0.000 0.815 56 A HN 0.494 nan 8.150 nan 0.000 0.449 57 A N 0.283 123.065 122.820 -0.064 0.000 1.851 57 A HA -0.215 4.105 4.320 0.000 0.000 0.216 57 A C 2.043 179.584 177.584 -0.072 0.000 1.195 57 A CA 2.148 54.145 52.037 -0.065 0.000 0.622 57 A CB -0.659 18.311 19.000 -0.051 0.000 0.831 57 A HN 0.719 nan 8.150 nan 0.000 0.444 58 Q N -0.170 119.592 119.800 -0.063 0.000 2.444 58 Q HA 0.150 4.490 4.340 0.000 0.000 0.206 58 Q C 1.253 177.210 176.000 -0.071 0.000 0.948 58 Q CA 1.417 57.182 55.803 -0.062 0.000 0.946 58 Q CB -0.124 28.585 28.738 -0.048 0.000 1.027 58 Q HN 0.812 nan 8.270 nan 0.000 0.513 59 E N 0.140 120.290 120.200 -0.084 0.000 2.065 59 E HA -0.029 4.321 4.350 0.000 0.000 0.191 59 E C 1.642 178.160 176.600 -0.136 0.000 0.960 59 E CA 0.169 56.512 56.400 -0.095 0.000 0.824 59 E CB -0.130 29.515 29.700 -0.091 0.000 0.793 59 E HN 0.370 nan 8.360 nan 0.000 0.459 60 L N 1.187 122.314 121.223 -0.161 0.000 2.351 60 L HA -0.125 4.215 4.340 0.000 0.000 0.220 60 L C 2.062 178.805 176.870 -0.212 0.000 1.127 60 L CA 1.871 56.575 54.840 -0.227 0.000 0.786 60 L CB -1.004 40.938 42.059 -0.194 0.000 0.914 60 L HN 0.272 nan 8.230 nan 0.000 0.443 61 A N -0.315 122.415 122.820 -0.150 0.000 1.929 61 A HA -0.150 4.170 4.320 0.000 0.000 0.216 61 A C 2.121 179.635 177.584 -0.117 0.000 1.176 61 A CA 1.203 53.164 52.037 -0.126 0.000 0.628 61 A CB -0.341 18.606 19.000 -0.090 0.000 0.816 61 A HN 0.434 nan 8.150 nan 0.000 0.444 62 L N 0.235 121.396 121.223 -0.103 0.000 2.005 62 L HA -0.098 4.242 4.340 0.000 0.000 0.207 62 L C 2.079 178.904 176.870 -0.075 0.000 1.072 62 L CA 1.607 56.405 54.840 -0.070 0.000 0.744 62 L CB -0.791 41.239 42.059 -0.049 0.000 0.895 62 L HN 0.619 nan 8.230 nan 0.000 0.433 63 I N -3.603 116.889 120.570 -0.129 0.000 3.472 63 I HA -0.033 4.137 4.170 0.000 0.000 0.313 63 I C 1.152 177.145 176.117 -0.207 0.000 1.173 63 I CA 0.962 62.195 61.300 -0.112 0.000 1.198 63 I CB -0.553 37.184 38.000 -0.439 0.000 0.992 63 I HN 0.303 nan 8.210 nan 0.000 0.538 64 T N -0.579 113.850 114.554 -0.209 0.000 3.764 64 T HA 0.284 4.634 4.350 0.000 0.000 0.300 64 T C 1.036 175.643 174.700 -0.156 0.000 0.943 64 T CA 0.706 62.615 62.100 -0.318 0.000 1.151 64 T CB -0.134 68.487 68.868 -0.412 0.000 1.116 64 T HN 0.656 nan 8.240 nan 0.000 0.483 65 G N 1.846 110.579 108.800 -0.112 0.000 2.173 65 G HA2 -0.066 3.894 3.960 0.000 0.000 0.174 65 G HA3 -0.066 3.894 3.960 0.000 0.000 0.174 65 G C -0.371 174.492 174.900 -0.062 0.000 1.025 65 G CA 0.175 45.238 45.100 -0.062 0.000 0.706 65 G HN 0.713 nan 8.290 nan 0.000 0.499 66 Q N -0.649 119.100 119.800 -0.084 0.000 2.327 66 Q HA 0.312 4.652 4.340 0.000 0.000 0.265 66 Q C -0.759 175.194 176.000 -0.078 0.000 0.993 66 Q CA -0.875 54.885 55.803 -0.072 0.000 0.885 66 Q CB 1.897 30.589 28.738 -0.076 0.000 1.379 66 Q HN 0.316 nan 8.270 nan 0.000 0.408 67 K N 2.778 123.142 120.400 -0.060 0.000 2.312 67 K HA 0.307 4.627 4.320 0.000 0.000 0.287 67 K C -2.240 174.325 176.600 -0.059 0.000 1.062 67 K CA -1.223 55.028 56.287 -0.059 0.000 0.934 67 K CB 0.172 32.645 32.500 -0.045 0.000 1.027 67 K HN 0.226 nan 8.250 nan 0.000 0.478 68 P HA -0.006 nan 4.420 nan 0.000 0.280 68 P C -1.154 176.118 177.300 -0.047 0.000 1.278 68 P CA -0.465 62.598 63.100 -0.061 0.000 0.787 68 P CB 0.494 32.152 31.700 -0.070 0.000 1.163 69 A N 0.169 122.964 122.820 -0.042 0.000 2.310 69 A HA 0.449 4.769 4.320 0.000 0.000 0.304 69 A C -0.246 177.318 177.584 -0.032 0.000 1.231 69 A CA -0.744 51.273 52.037 -0.034 0.000 0.799 69 A CB 0.243 19.225 19.000 -0.030 0.000 1.162 69 A HN 0.407 nan 8.150 nan 0.000 0.486 70 V N 2.672 122.568 119.914 -0.030 0.000 2.456 70 V HA 0.261 4.381 4.120 0.000 0.000 0.247 70 V C 0.749 176.828 176.094 -0.024 0.000 1.056 70 V CA 0.500 62.784 62.300 -0.027 0.000 1.203 70 V CB -1.803 30.005 31.823 -0.024 0.000 1.185 70 V HN 0.969 nan 8.190 nan 0.000 0.477 71 T N 3.801 118.341 114.554 -0.025 0.000 2.860 71 T HA 0.555 4.905 4.350 0.000 0.000 0.299 71 T C 0.097 174.785 174.700 -0.018 0.000 1.045 71 T CA -0.532 61.555 62.100 -0.021 0.000 1.071 71 T CB 1.132 69.986 68.868 -0.023 0.000 0.985 71 T HN 0.831 nan 8.240 nan 0.000 0.537 72 R N 0.460 120.951 120.500 -0.015 0.000 2.902 72 R HA 0.716 5.056 4.340 0.000 0.000 0.258 72 R C -0.436 175.857 176.300 -0.011 0.000 1.071 72 R CA -1.173 54.920 56.100 -0.012 0.000 1.024 72 R CB 1.683 31.978 30.300 -0.009 0.000 1.184 72 R HN 0.849 nan 8.270 nan 0.000 0.492 73 A N 1.207 124.023 122.820 -0.007 0.000 2.331 73 A HA 0.226 4.546 4.320 0.000 0.000 0.283 73 A C 0.326 177.908 177.584 -0.003 0.000 1.142 73 A CA -0.328 51.706 52.037 -0.006 0.000 0.812 73 A CB 0.580 19.580 19.000 -0.000 0.000 1.074 73 A HN 0.783 nan 8.150 nan 0.000 0.497 74 K N 1.648 122.045 120.400 -0.004 0.000 2.029 74 K HA -0.013 4.307 4.320 0.000 0.000 0.205 74 K C 0.907 177.507 176.600 0.000 0.000 1.042 74 K CA 0.999 57.285 56.287 -0.003 0.000 0.949 74 K CB -0.109 32.388 32.500 -0.005 0.000 0.740 74 K HN 0.708 nan 8.250 nan 0.000 0.442 75 K N 0.717 121.118 120.400 0.001 0.000 2.916 75 K HA 0.099 4.419 4.320 0.000 0.000 0.320 75 K C 0.024 176.630 176.600 0.009 0.000 1.032 75 K CA 0.207 56.497 56.287 0.005 0.000 1.074 75 K CB 0.369 32.872 32.500 0.005 0.000 1.192 75 K HN 0.122 nan 8.250 nan 0.000 0.468 76 S N 0.122 115.830 115.700 0.014 0.000 2.550 76 S HA 0.301 4.771 4.470 0.000 0.000 0.274 76 S C -1.161 173.455 174.600 0.027 0.000 1.110 76 S CA -0.982 57.231 58.200 0.020 0.000 1.013 76 S CB 0.382 63.591 63.200 0.015 0.000 1.152 76 S HN 0.287 nan 8.310 nan 0.000 0.450 77 I N 3.382 123.977 120.570 0.042 0.000 2.330 77 I HA 0.419 4.589 4.170 0.000 0.000 0.289 77 I C 1.544 177.700 176.117 0.065 0.000 1.001 77 I CA -0.473 60.859 61.300 0.053 0.000 1.193 77 I CB 1.080 39.119 38.000 0.065 0.000 1.345 77 I HN 0.903 nan 8.210 nan 0.000 0.461 78 S N 5.021 120.746 115.700 0.042 0.000 2.474 78 S HA -0.120 4.350 4.470 0.000 0.000 0.235 78 S C 1.250 175.870 174.600 0.032 0.000 0.997 78 S CA 1.281 59.497 58.200 0.027 0.000 0.949 78 S CB -0.169 63.039 63.200 0.014 0.000 0.766 78 S HN 0.705 nan 8.310 nan 0.000 0.517 79 N N 0.186 118.923 118.700 0.061 0.000 2.550 79 N HA 0.121 4.861 4.740 0.000 0.000 0.186 79 N C -0.322 175.280 175.510 0.154 0.000 1.110 79 N CA 0.517 53.615 53.050 0.080 0.000 0.912 79 N CB -0.009 38.528 38.487 0.084 0.000 0.968 79 N HN 0.439 nan 8.380 nan 0.000 0.448 80 F N 0.986 120.934 119.950 -0.004 0.000 2.946 80 F HA 0.190 4.717 4.527 0.000 0.000 0.399 80 F C -0.780 175.017 175.800 -0.006 0.000 1.269 80 F CA -0.803 57.194 58.000 -0.005 0.000 1.165 80 F CB -0.098 38.899 39.000 -0.005 0.000 2.380 80 F HN -0.198 nan 8.300 nan 0.000 0.589 81 K N 1.630 122.025 120.400 -0.007 0.000 2.046 81 K HA -0.220 4.100 4.320 0.000 0.000 0.561 81 K C -0.066 176.592 176.600 0.096 0.000 1.572 81 K CA 0.755 57.049 56.287 0.012 0.000 1.141 81 K CB -0.488 31.977 32.500 -0.058 0.000 1.777 81 K HN 0.589 nan 8.250 nan 0.000 0.753 82 L N -1.073 120.185 121.223 0.058 0.000 0.944 82 L HA -0.342 3.998 4.340 0.000 0.000 0.364 82 L C 0.178 177.077 176.870 0.049 0.000 1.005 82 L CA 1.310 56.183 54.840 0.054 0.000 1.210 82 L CB -0.496 41.606 42.059 0.072 0.000 0.050 82 L HN 1.032 nan 8.230 nan 0.000 0.207 83 R N 0.505 121.023 120.500 0.030 0.000 2.774 83 R HA 0.616 4.956 4.340 0.000 0.000 0.279 83 R C -0.113 176.195 176.300 0.014 0.000 1.022 83 R CA -0.477 55.637 56.100 0.024 0.000 0.855 83 R CB 0.845 31.158 30.300 0.022 0.000 1.279 83 R HN 0.454 nan 8.270 nan 0.000 0.485 84 K N -1.295 119.112 120.400 0.012 0.000 5.191 84 K HA -0.300 4.020 4.320 0.000 0.000 0.418 84 K C 0.751 177.353 176.600 0.004 0.000 0.479 84 K CA 2.039 58.330 56.287 0.007 0.000 1.786 84 K CB -1.478 31.025 32.500 0.005 0.000 1.038 84 K HN 0.941 nan 8.250 nan 0.000 0.609 85 G N -1.651 107.151 108.800 0.004 0.000 3.331 85 G HA2 0.218 4.178 3.960 0.000 0.000 0.153 85 G HA3 0.218 4.178 3.960 0.000 0.000 0.153 85 G C 0.560 175.461 174.900 0.001 0.000 1.216 85 G CA 0.246 45.347 45.100 0.001 0.000 1.426 85 G HN 0.080 nan 8.290 nan 0.000 0.705 86 M N 1.034 120.633 119.600 -0.001 0.000 3.511 86 M HA -0.260 4.220 4.480 0.000 0.000 0.280 86 M C -0.714 175.585 176.300 -0.002 0.000 0.799 86 M CA 3.364 58.663 55.300 -0.002 0.000 0.938 86 M CB -1.756 30.843 32.600 -0.001 0.000 1.512 86 M HN 0.380 nan 8.290 nan 0.000 0.560 87 P HA -0.207 nan 4.420 nan 0.000 0.239 87 P C 0.254 177.553 177.300 -0.002 0.000 1.161 87 P CA 1.053 64.157 63.100 0.005 0.000 1.095 87 P CB -0.057 31.653 31.700 0.016 0.000 0.616 88 I N -1.289 119.280 120.570 -0.002 0.000 3.060 88 I HA 0.383 4.553 4.170 0.000 0.000 0.285 88 I C 0.629 176.734 176.117 -0.019 0.000 1.190 88 I CA 1.476 62.768 61.300 -0.013 0.000 1.363 88 I CB -0.422 37.568 38.000 -0.018 0.000 1.396 88 I HN 0.535 nan 8.210 nan 0.000 0.607 89 G N 6.169 114.953 108.800 -0.026 0.000 3.162 89 G HA2 0.095 4.055 3.960 0.000 0.000 0.599 89 G HA3 0.095 4.055 3.960 0.000 0.000 0.599 89 G C -1.497 173.384 174.900 -0.032 0.000 1.335 89 G CA -0.883 44.200 45.100 -0.029 0.000 1.091 89 G HN 0.615 nan 8.290 nan 0.000 0.570 90 L N 3.320 124.521 121.223 -0.037 0.000 2.471 90 L HA 0.614 4.954 4.340 0.000 0.000 0.263 90 L C 0.002 176.846 176.870 -0.045 0.000 0.985 90 L CA -0.911 53.903 54.840 -0.043 0.000 0.868 90 L CB 1.677 43.705 42.059 -0.051 0.000 1.203 90 L HN 0.609 nan 8.230 nan 0.000 0.429 91 R N 3.307 123.782 120.500 -0.041 0.000 2.534 91 R HA 0.674 5.014 4.340 0.000 0.000 0.301 91 R C -2.095 174.179 176.300 -0.044 0.000 0.961 91 R CA -0.477 55.600 56.100 -0.039 0.000 0.871 91 R CB 2.369 32.650 30.300 -0.030 0.000 1.170 91 R HN 0.306 nan 8.270 nan 0.000 0.446 92 V N 4.343 124.228 119.914 -0.048 0.000 2.488 92 V HA 0.411 4.531 4.120 0.000 0.000 0.293 92 V C -1.041 175.027 176.094 -0.044 0.000 1.027 92 V CA -0.291 61.975 62.300 -0.056 0.000 0.862 92 V CB 2.125 33.895 31.823 -0.087 0.000 1.008 92 V HN 0.843 nan 8.190 nan 0.000 0.428 93 T N 8.776 123.309 114.554 -0.036 0.000 2.723 93 T HA 0.482 4.832 4.350 0.000 0.000 0.297 93 T C -0.118 174.566 174.700 -0.028 0.000 0.925 93 T CA 0.026 62.110 62.100 -0.026 0.000 1.030 93 T CB 0.284 69.137 68.868 -0.025 0.000 0.905 93 T HN 0.545 nan 8.240 nan 0.000 0.502 94 L N 4.901 126.114 121.223 -0.017 0.000 2.255 94 L HA 0.476 4.816 4.340 0.000 0.000 0.289 94 L C 0.799 177.654 176.870 -0.024 0.000 1.046 94 L CA -0.530 54.303 54.840 -0.011 0.000 0.816 94 L CB 0.618 42.693 42.059 0.028 0.000 1.197 94 L HN 0.360 nan 8.230 nan 0.000 0.427 95 R N 2.958 123.442 120.500 -0.026 0.000 2.668 95 R HA 0.580 4.920 4.340 0.000 0.000 0.279 95 R C 0.321 176.608 176.300 -0.022 0.000 0.976 95 R CA -0.801 55.275 56.100 -0.040 0.000 0.978 95 R CB 1.733 32.017 30.300 -0.027 0.000 1.133 95 R HN 0.592 nan 8.270 nan 0.000 0.484 96 R N 0.573 121.050 120.500 -0.038 0.000 3.460 96 R HA -0.382 3.958 4.340 0.000 0.000 0.602 96 R C 0.878 177.265 176.300 0.146 0.000 0.241 96 R CA 1.690 57.820 56.100 0.050 0.000 1.856 96 R CB -1.289 29.067 30.300 0.093 0.000 0.839 96 R HN 0.734 nan 8.270 nan 0.000 0.630 97 D N 0.134 120.652 120.400 0.196 0.000 2.230 97 D HA -0.188 4.452 4.640 0.000 0.000 0.189 97 D C 2.095 178.495 176.300 0.167 0.000 1.006 97 D CA 2.079 56.201 54.000 0.203 0.000 0.853 97 D CB -0.183 40.691 40.800 0.122 0.000 0.959 97 D HN 0.249 nan 8.370 nan 0.000 0.449 98 R N -0.070 120.489 120.500 0.099 0.000 2.119 98 R HA -0.187 4.153 4.340 0.000 0.000 0.246 98 R C 2.225 178.588 176.300 0.106 0.000 1.146 98 R CA 0.945 57.091 56.100 0.076 0.000 0.962 98 R CB -1.074 29.245 30.300 0.031 0.000 0.863 98 R HN 0.441 nan 8.270 nan 0.000 0.442 99 M N -0.509 119.137 119.600 0.078 0.000 2.970 99 M HA -0.253 4.227 4.480 0.000 0.000 0.284 99 M C 1.499 177.887 176.300 0.148 0.000 1.084 99 M CA 1.951 57.283 55.300 0.053 0.000 1.072 99 M CB -0.628 31.879 32.600 -0.154 0.000 1.177 99 M HN 0.093 nan 8.290 nan 0.000 0.546 100 W N 0.879 122.211 121.300 0.054 0.000 2.320 100 W HA -0.417 4.243 4.660 0.000 0.000 0.359 100 W C 2.299 178.847 176.519 0.048 0.000 1.556 100 W CA 1.694 59.051 57.345 0.021 0.000 1.501 100 W CB -1.402 28.050 29.460 -0.013 0.000 1.013 100 W HN 0.585 nan 8.180 nan 0.000 0.473 101 I N 0.141 120.915 120.570 0.340 0.000 2.367 101 I HA -0.352 3.818 4.170 0.000 0.000 0.256 101 I C 1.911 178.175 176.117 0.246 0.000 1.132 101 I CA 2.306 63.739 61.300 0.221 0.000 1.397 101 I CB -1.724 36.373 38.000 0.163 0.000 1.074 101 I HN 0.338 nan 8.210 nan 0.000 0.435 102 F N 1.493 121.493 119.950 0.084 0.000 2.039 102 F HA -0.250 4.277 4.527 0.000 0.000 0.294 102 F C 2.275 178.084 175.800 0.016 0.000 1.130 102 F CA 1.459 59.492 58.000 0.055 0.000 1.189 102 F CB -0.135 38.895 39.000 0.051 0.000 0.983 102 F HN 0.089 nan 8.300 nan 0.000 0.471 103 L N 1.194 122.282 121.223 -0.225 0.000 2.081 103 L HA -0.256 4.084 4.340 0.000 0.000 0.212 103 L C 2.251 179.013 176.870 -0.179 0.000 1.080 103 L CA 1.989 56.601 54.840 -0.380 0.000 0.754 103 L CB -1.328 40.623 42.059 -0.179 0.000 0.893 103 L HN 0.290 nan 8.230 nan 0.000 0.433 104 E N 0.127 120.327 120.200 0.000 0.000 2.114 104 E HA -0.282 4.068 4.350 0.000 0.000 0.199 104 E C 2.092 178.657 176.600 -0.058 0.000 1.008 104 E CA 1.716 58.123 56.400 0.012 0.000 0.810 104 E CB 0.070 29.809 29.700 0.065 0.000 0.739 104 E HN 0.486 nan 8.360 nan 0.000 0.456 105 K N -0.089 120.278 120.400 -0.054 0.000 2.076 105 K HA -0.096 4.224 4.320 0.000 0.000 0.204 105 K C 2.254 178.698 176.600 -0.261 0.000 1.051 105 K CA 0.811 57.041 56.287 -0.096 0.000 0.949 105 K CB -0.272 32.231 32.500 0.006 0.000 0.726 105 K HN 0.110 nan 8.250 nan 0.000 0.443 106 L N 1.937 122.925 121.223 -0.391 0.000 1.941 106 L HA -0.221 4.119 4.340 0.000 0.000 0.224 106 L C 1.820 178.391 176.870 -0.499 0.000 1.081 106 L CA 1.903 56.385 54.840 -0.596 0.000 0.784 106 L CB -0.755 40.816 42.059 -0.813 0.000 0.894 106 L HN 0.114 nan 8.230 nan 0.000 0.436 107 L N -0.430 120.526 121.223 -0.446 0.000 2.549 107 L HA -0.083 4.257 4.340 0.000 0.000 0.229 107 L C 1.199 177.910 176.870 -0.265 0.000 1.158 107 L CA 0.935 55.531 54.840 -0.406 0.000 0.842 107 L CB -0.820 41.019 42.059 -0.368 0.000 0.952 107 L HN 0.484 nan 8.230 nan 0.000 0.452 108 N N -2.239 116.328 118.700 -0.222 0.000 2.210 108 N HA 0.069 4.809 4.740 0.000 0.000 0.203 108 N C 0.997 176.419 175.510 -0.145 0.000 1.175 108 N CA 0.146 53.109 53.050 -0.145 0.000 0.894 108 N CB 1.240 39.671 38.487 -0.094 0.000 1.041 108 N HN -0.034 nan 8.380 nan 0.000 0.506 109 V N -1.157 118.634 119.914 -0.206 0.000 3.151 109 V HA 0.362 4.482 4.120 0.000 0.000 0.235 109 V C 1.519 177.454 176.094 -0.266 0.000 1.501 109 V CA 0.697 62.884 62.300 -0.187 0.000 1.211 109 V CB -0.215 31.516 31.823 -0.152 0.000 1.049 109 V HN 0.178 nan 8.190 nan 0.000 0.455 110 A N 1.016 123.587 122.820 -0.415 0.000 2.010 110 A HA -0.011 4.309 4.320 0.000 0.000 0.204 110 A C 1.990 179.313 177.584 -0.435 0.000 1.364 110 A CA 1.779 53.504 52.037 -0.520 0.000 0.622 110 A CB -0.922 17.628 19.000 -0.750 0.000 0.983 110 A HN 0.325 nan 8.150 nan 0.000 0.491 111 L N 0.056 120.944 121.223 -0.558 0.000 2.030 111 L HA -0.236 4.104 4.340 0.000 0.000 0.222 111 L C -0.261 176.174 176.870 -0.726 0.000 1.082 111 L CA 2.294 56.636 54.840 -0.830 0.000 0.785 111 L CB -2.089 39.417 42.059 -0.921 0.000 0.895 111 L HN 0.280 nan 8.230 nan 0.000 0.439 112 P HA -0.216 nan 4.420 nan 0.000 0.216 112 P C 0.528 177.819 177.300 -0.015 0.000 1.151 112 P CA 1.551 64.577 63.100 -0.124 0.000 0.953 112 P CB 0.023 31.651 31.700 -0.120 0.000 0.789 113 R N 0.342 120.801 120.500 -0.068 0.000 2.247 113 R HA 0.449 4.789 4.340 0.000 0.000 0.329 113 R C -0.281 176.008 176.300 -0.018 0.000 1.014 113 R CA -0.371 55.726 56.100 -0.005 0.000 0.907 113 R CB -0.638 29.653 30.300 -0.014 0.000 1.146 113 R HN 0.242 nan 8.270 nan 0.000 0.499 114 I N 2.557 123.160 120.570 0.056 0.000 3.002 114 I HA 0.330 4.500 4.170 0.000 0.000 0.310 114 I C 1.591 177.769 176.117 0.101 0.000 1.087 114 I CA -1.106 60.231 61.300 0.061 0.000 1.017 114 I CB 2.032 40.074 38.000 0.069 0.000 1.226 114 I HN 0.436 nan 8.210 nan 0.000 0.443 115 R N 1.364 121.912 120.500 0.080 0.000 2.271 115 R HA -0.281 4.059 4.340 0.000 0.000 0.235 115 R C 0.326 176.667 176.300 0.068 0.000 1.112 115 R CA 2.612 58.752 56.100 0.067 0.000 0.886 115 R CB -0.411 29.927 30.300 0.064 0.000 0.934 115 R HN 0.669 nan 8.270 nan 0.000 0.420 116 D N -2.072 118.378 120.400 0.084 0.000 2.489 116 D HA 0.111 4.751 4.640 0.000 0.000 0.231 116 D C -0.454 175.883 176.300 0.063 0.000 1.114 116 D CA -0.346 53.687 54.000 0.055 0.000 0.842 116 D CB 0.263 41.079 40.800 0.028 0.000 1.133 116 D HN 0.033 nan 8.370 nan 0.000 0.506 117 F N 2.458 122.402 119.950 -0.010 0.000 2.023 117 F HA -0.301 4.226 4.527 0.000 0.000 0.436 117 F C -0.073 175.718 175.800 -0.015 0.000 0.764 117 F CA 0.872 58.861 58.000 -0.018 0.000 1.010 117 F CB 0.303 39.281 39.000 -0.037 0.000 0.809 117 F HN -0.074 nan 8.300 nan 0.000 0.537 118 R N 4.154 123.972 120.500 -1.137 0.000 2.570 118 R HA 0.444 4.784 4.340 0.000 0.000 0.246 118 R C -0.143 175.638 176.300 -0.864 0.000 1.417 118 R CA -0.210 55.340 56.100 -0.916 0.000 1.525 118 R CB 0.798 30.880 30.300 -0.364 0.000 1.403 118 R HN 1.204 nan 8.270 nan 0.000 0.754 119 G N 1.377 109.272 108.800 -1.509 0.000 3.039 119 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 119 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 119 G C -0.468 174.485 174.900 0.087 0.000 1.066 119 G CA -1.069 43.821 45.100 -0.350 0.000 0.774 119 G HN 0.164 nan 8.290 nan 0.000 0.591 120 L N 2.113 123.534 121.223 0.330 0.000 2.464 120 L HA 0.264 4.604 4.340 0.000 0.000 0.264 120 L C 1.390 178.431 176.870 0.283 0.000 1.199 120 L CA -0.870 54.133 54.840 0.270 0.000 0.818 120 L CB 0.503 42.596 42.059 0.057 0.000 1.102 120 L HN 0.716 nan 8.230 nan 0.000 0.473 121 N N 3.265 122.135 118.700 0.284 0.000 2.483 121 N HA 0.060 4.800 4.740 0.000 0.000 0.264 121 N C -1.870 173.964 175.510 0.540 0.000 1.197 121 N CA -1.063 52.171 53.050 0.306 0.000 0.927 121 N CB 1.370 39.968 38.487 0.186 0.000 1.065 121 N HN 0.365 nan 8.380 nan 0.000 0.461 122 P HA 0.131 nan 4.420 nan 0.000 0.257 122 P C -0.880 176.762 177.300 0.570 0.000 1.281 122 P CA 0.243 63.753 63.100 0.683 0.000 0.826 122 P CB 0.152 32.078 31.700 0.378 0.000 1.237 123 N N -0.223 118.743 118.700 0.443 0.000 2.806 123 N HA 0.177 4.917 4.740 0.000 0.000 0.315 123 N C -0.307 175.380 175.510 0.296 0.000 1.738 123 N CA -0.128 53.116 53.050 0.323 0.000 0.993 123 N CB 0.448 39.040 38.487 0.176 0.000 1.324 123 N HN -0.186 nan 8.380 nan 0.000 0.493 124 S N -0.268 115.702 115.700 0.450 0.000 2.977 124 S HA 0.329 4.799 4.470 0.000 0.000 0.250 124 S C -0.476 174.065 174.600 -0.099 0.000 1.005 124 S CA -0.401 57.763 58.200 -0.060 0.000 1.081 124 S CB -0.004 62.816 63.200 -0.633 0.000 1.018 124 S HN 0.253 nan 8.310 nan 0.000 0.539 125 F N 0.823 120.839 119.950 0.110 0.000 1.939 125 F HA 0.378 4.905 4.527 0.000 0.000 0.225 125 F C -0.186 175.657 175.800 0.072 0.000 1.213 125 F CA -0.555 57.528 58.000 0.138 0.000 1.303 125 F CB -0.846 38.269 39.000 0.192 0.000 1.808 125 F HN -0.079 nan 8.300 nan 0.000 0.329 126 D N 1.214 121.818 120.400 0.340 0.000 3.845 126 D HA -0.040 4.600 4.640 0.000 0.000 0.227 126 D C 1.309 177.678 176.300 0.115 0.000 1.092 126 D CA 1.421 55.512 54.000 0.152 0.000 1.148 126 D CB -0.840 40.033 40.800 0.123 0.000 0.803 126 D HN 0.916 nan 8.370 nan 0.000 0.395 127 G N 1.680 110.534 108.800 0.089 0.000 2.328 127 G HA2 -0.371 3.589 3.960 0.000 0.000 0.256 127 G HA3 -0.371 3.589 3.960 0.000 0.000 0.256 127 G C 0.303 175.253 174.900 0.085 0.000 1.014 127 G CA 0.460 45.602 45.100 0.071 0.000 0.620 127 G HN 0.526 nan 8.290 nan 0.000 0.530 128 R N 1.107 121.679 120.500 0.121 0.000 2.265 128 R HA 0.522 4.862 4.340 0.000 0.000 0.314 128 R C 1.359 177.748 176.300 0.148 0.000 1.053 128 R CA -0.388 55.782 56.100 0.117 0.000 0.931 128 R CB 0.614 30.986 30.300 0.119 0.000 1.024 128 R HN 0.378 nan 8.270 nan 0.000 0.457 129 G N 2.898 111.759 108.800 0.101 0.000 2.807 129 G HA2 -0.130 3.830 3.960 0.000 0.000 0.207 129 G HA3 -0.130 3.830 3.960 0.000 0.000 0.207 129 G C 0.170 175.141 174.900 0.117 0.000 1.151 129 G CA -0.034 45.125 45.100 0.098 0.000 0.800 129 G HN 0.539 nan 8.290 nan 0.000 0.523 130 N N -0.739 118.041 118.700 0.133 0.000 2.525 130 N HA 0.548 5.288 4.740 0.000 0.000 0.288 130 N C -1.587 174.020 175.510 0.161 0.000 1.242 130 N CA -0.667 52.451 53.050 0.113 0.000 0.905 130 N CB 1.571 40.093 38.487 0.059 0.000 1.258 130 N HN 0.128 nan 8.380 nan 0.000 0.551 131 Y N -0.841 119.395 120.300 -0.107 0.000 2.571 131 Y HA 0.402 4.952 4.550 0.000 0.000 0.341 131 Y C -1.799 174.004 175.900 -0.162 0.000 1.076 131 Y CA -0.785 57.157 58.100 -0.264 0.000 1.029 131 Y CB 1.861 40.001 38.460 -0.533 0.000 1.308 131 Y HN 0.459 nan 8.280 nan 0.000 0.461 132 N N 4.920 123.211 118.700 -0.681 0.000 2.284 132 N HA 0.714 5.454 4.740 0.000 0.000 0.289 132 N C -1.821 173.315 175.510 -0.624 0.000 1.179 132 N CA -0.499 52.288 53.050 -0.437 0.000 0.774 132 N CB 2.898 41.239 38.487 -0.242 0.000 1.548 132 N HN 0.785 nan 8.380 nan 0.000 0.473 133 L N -2.805 118.267 121.223 -0.253 0.000 2.720 133 L HA 0.957 5.297 4.340 0.000 0.000 0.261 133 L C -0.540 176.293 176.870 -0.061 0.000 1.046 133 L CA -0.919 53.827 54.840 -0.157 0.000 0.886 133 L CB 1.797 43.838 42.059 -0.030 0.000 1.493 133 L HN 0.523 nan 8.230 nan 0.000 0.407 134 G N 0.579 109.359 108.800 -0.032 0.000 2.569 134 G HA2 0.792 4.752 3.960 0.000 0.000 0.300 134 G HA3 0.792 4.752 3.960 0.000 0.000 0.300 134 G C -1.839 173.069 174.900 0.012 0.000 1.269 134 G CA -0.772 44.323 45.100 -0.008 0.000 0.959 134 G HN 0.427 nan 8.290 nan 0.000 0.478 135 L N -0.424 120.814 121.223 0.025 0.000 2.445 135 L HA 0.519 4.859 4.340 0.000 0.000 0.262 135 L C 1.256 178.148 176.870 0.036 0.000 0.974 135 L CA -0.811 54.054 54.840 0.042 0.000 0.822 135 L CB 2.260 44.369 42.059 0.083 0.000 1.339 135 L HN 0.839 nan 8.230 nan 0.000 0.409 136 R N 0.429 120.953 120.500 0.040 0.000 2.123 136 R HA 0.320 4.660 4.340 0.000 0.000 0.209 136 R C -0.310 176.011 176.300 0.036 0.000 1.078 136 R CA -0.005 56.115 56.100 0.032 0.000 1.028 136 R CB 0.266 30.585 30.300 0.033 0.000 0.939 136 R HN 0.522 nan 8.270 nan 0.000 0.463 137 E N 2.287 122.519 120.200 0.054 0.000 2.216 137 E HA 0.030 4.380 4.350 0.000 0.000 0.279 137 E C 0.275 176.920 176.600 0.076 0.000 0.997 137 E CA -0.403 56.035 56.400 0.063 0.000 0.817 137 E CB 1.563 31.311 29.700 0.080 0.000 1.096 137 E HN 0.239 nan 8.360 nan 0.000 0.393 138 Q N 3.761 123.585 119.800 0.039 0.000 2.319 138 Q HA -0.004 4.336 4.340 0.000 0.000 0.202 138 Q C 1.132 177.154 176.000 0.036 0.000 0.896 138 Q CA 0.388 56.183 55.803 -0.014 0.000 0.942 138 Q CB -0.064 28.613 28.738 -0.102 0.000 1.083 138 Q HN 0.643 nan 8.270 nan 0.000 0.510 139 L N -2.407 118.883 121.223 0.111 0.000 2.627 139 L HA 0.335 4.675 4.340 0.000 0.000 0.232 139 L C 1.532 178.532 176.870 0.217 0.000 1.150 139 L CA -0.149 54.785 54.840 0.156 0.000 0.917 139 L CB -0.514 41.644 42.059 0.165 0.000 1.104 139 L HN -0.089 nan 8.230 nan 0.000 0.445 140 I N -0.332 120.418 120.570 0.299 0.000 2.916 140 I HA -0.056 4.114 4.170 0.000 0.000 0.267 140 I C 0.715 176.952 176.117 0.200 0.000 1.263 140 I CA 0.767 62.200 61.300 0.222 0.000 1.471 140 I CB -0.388 37.717 38.000 0.175 0.000 1.089 140 I HN 0.160 nan 8.210 nan 0.000 0.468 141 F N 2.013 121.976 119.950 0.021 0.000 2.380 141 F HA 0.253 4.780 4.527 0.000 0.000 0.321 141 F C -1.022 174.792 175.800 0.024 0.000 1.103 141 F CA -2.071 55.948 58.000 0.031 0.000 1.067 141 F CB 0.260 39.288 39.000 0.047 0.000 1.265 141 F HN -0.250 nan 8.300 nan 0.000 0.517 142 P HA -0.079 nan 4.420 nan 0.000 0.230 142 P C -0.074 177.297 177.300 0.118 0.000 1.168 142 P CA 1.086 64.249 63.100 0.106 0.000 0.793 142 P CB 0.241 31.979 31.700 0.063 0.000 0.851 143 E N 0.806 121.105 120.200 0.165 0.000 2.354 143 E HA 0.268 4.618 4.350 0.000 0.000 0.260 143 E C 0.090 176.738 176.600 0.080 0.000 1.405 143 E CA -0.356 56.108 56.400 0.106 0.000 1.728 143 E CB -0.408 29.351 29.700 0.099 0.000 1.471 143 E HN 0.266 nan 8.360 nan 0.000 0.441 144 I N 0.352 120.977 120.570 0.092 0.000 2.594 144 I HA -0.023 4.147 4.170 0.000 0.000 0.272 144 I C 0.408 176.582 176.117 0.095 0.000 1.225 144 I CA -0.086 61.257 61.300 0.073 0.000 1.084 144 I CB 0.711 38.757 38.000 0.077 0.000 1.324 144 I HN 0.062 nan 8.210 nan 0.000 0.481 145 T N 3.247 117.850 114.554 0.080 0.000 3.681 145 T HA 0.026 4.376 4.350 0.000 0.000 0.423 145 T C 0.672 175.485 174.700 0.188 0.000 1.156 145 T CA 1.106 63.272 62.100 0.109 0.000 1.072 145 T CB 0.254 69.170 68.868 0.079 0.000 1.505 145 T HN 0.526 nan 8.240 nan 0.000 0.516 146 Y N 0.510 120.815 120.300 0.009 0.000 2.784 146 Y HA 0.164 4.714 4.550 0.000 0.000 0.267 146 Y C 2.143 178.045 175.900 0.004 0.000 1.117 146 Y CA 0.518 58.623 58.100 0.008 0.000 1.231 146 Y CB -0.327 38.139 38.460 0.010 0.000 1.441 146 Y HN 0.769 nan 8.280 nan 0.000 0.469 147 D N -0.018 120.414 120.400 0.052 0.000 2.384 147 D HA -0.131 4.509 4.640 0.000 0.000 0.222 147 D C 0.810 177.067 176.300 -0.072 0.000 0.976 147 D CA 0.834 54.812 54.000 -0.036 0.000 0.915 147 D CB -0.176 40.639 40.800 0.024 0.000 0.896 147 D HN 0.153 nan 8.370 nan 0.000 0.523 148 M N 1.247 120.812 119.600 -0.059 0.000 2.808 148 M HA 0.337 4.817 4.480 0.000 0.000 0.225 148 M C -1.876 174.377 176.300 -0.077 0.000 1.103 148 M CA -0.825 54.440 55.300 -0.058 0.000 0.982 148 M CB 1.295 33.878 32.600 -0.028 0.000 1.314 148 M HN -0.117 nan 8.290 nan 0.000 0.505 149 V N 3.772 123.613 119.914 -0.120 0.000 2.614 149 V HA 0.197 4.317 4.120 0.000 0.000 0.281 149 V C 0.599 176.622 176.094 -0.119 0.000 1.031 149 V CA -0.775 61.455 62.300 -0.118 0.000 0.899 149 V CB 1.283 33.018 31.823 -0.146 0.000 1.037 149 V HN 0.722 nan 8.190 nan 0.000 0.456 150 D N 3.255 123.606 120.400 -0.083 0.000 2.133 150 D HA -0.065 4.575 4.640 0.000 0.000 0.195 150 D C 0.580 176.840 176.300 -0.067 0.000 0.997 150 D CA 1.837 55.796 54.000 -0.068 0.000 0.840 150 D CB 0.803 41.572 40.800 -0.051 0.000 0.947 150 D HN 0.864 nan 8.370 nan 0.000 0.452 151 A N -0.931 121.851 122.820 -0.064 0.000 2.583 151 A HA 0.409 4.729 4.320 0.000 0.000 0.292 151 A C -1.047 176.512 177.584 -0.041 0.000 1.045 151 A CA -0.793 51.213 52.037 -0.051 0.000 0.672 151 A CB 0.459 19.439 19.000 -0.033 0.000 1.283 151 A HN 0.124 nan 8.150 nan 0.000 0.419 152 L N 1.017 122.225 121.223 -0.026 0.000 2.498 152 L HA 0.440 4.780 4.340 0.000 0.000 0.293 152 L C 1.155 178.015 176.870 -0.017 0.000 1.271 152 L CA 1.835 56.669 54.840 -0.010 0.000 0.831 152 L CB 0.111 42.175 42.059 0.007 0.000 1.091 152 L HN 0.861 nan 8.230 nan 0.000 0.535 153 R N 1.403 121.894 120.500 -0.015 0.000 2.397 153 R HA 0.157 4.497 4.340 0.000 0.000 0.162 153 R C 0.016 176.298 176.300 -0.030 0.000 1.228 153 R CA 0.338 56.422 56.100 -0.026 0.000 0.770 153 R CB -0.998 29.279 30.300 -0.039 0.000 1.357 153 R HN 0.907 nan 8.270 nan 0.000 0.473 154 G N 1.833 110.625 108.800 -0.013 0.000 2.332 154 G HA2 0.229 4.189 3.960 0.000 0.000 0.311 154 G HA3 0.229 4.189 3.960 0.000 0.000 0.311 154 G C 0.381 175.268 174.900 -0.021 0.000 1.392 154 G CA 0.801 45.897 45.100 -0.007 0.000 1.110 154 G HN 0.467 nan 8.290 nan 0.000 0.594 155 M N -2.831 116.767 119.600 -0.004 0.000 3.147 155 M HA 0.402 4.882 4.480 0.000 0.000 0.276 155 M C -2.434 173.870 176.300 0.008 0.000 1.211 155 M CA -0.810 54.484 55.300 -0.009 0.000 0.820 155 M CB 1.473 34.061 32.600 -0.021 0.000 1.621 155 M HN 0.365 nan 8.290 nan 0.000 0.507 156 D N 1.749 122.152 120.400 0.004 0.000 2.375 156 D HA 0.736 5.376 4.640 0.000 0.000 0.247 156 D C -0.834 175.482 176.300 0.026 0.000 1.061 156 D CA -0.211 53.791 54.000 0.003 0.000 0.834 156 D CB 2.698 43.487 40.800 -0.017 0.000 1.247 156 D HN 0.530 nan 8.370 nan 0.000 0.489 157 I N 1.114 121.707 120.570 0.037 0.000 2.530 157 I HA 0.594 4.764 4.170 0.000 0.000 0.297 157 I C 0.050 176.193 176.117 0.042 0.000 1.011 157 I CA -0.803 60.540 61.300 0.072 0.000 1.107 157 I CB 1.949 40.017 38.000 0.113 0.000 1.285 157 I HN 0.307 nan 8.210 nan 0.000 0.436 158 A N 4.806 127.657 122.820 0.051 0.000 2.387 158 A HA 0.883 5.203 4.320 0.000 0.000 0.303 158 A C -1.187 176.430 177.584 0.055 0.000 1.145 158 A CA -0.691 51.366 52.037 0.034 0.000 0.801 158 A CB 2.255 21.260 19.000 0.008 0.000 1.342 158 A HN 0.544 nan 8.150 nan 0.000 0.440 159 V N 1.632 121.578 119.914 0.052 0.000 2.610 159 V HA 0.468 4.588 4.120 0.000 0.000 0.288 159 V C -1.161 174.934 176.094 0.002 0.000 1.055 159 V CA -0.361 61.953 62.300 0.022 0.000 0.902 159 V CB 1.139 32.986 31.823 0.038 0.000 1.030 159 V HN 0.859 nan 8.190 nan 0.000 0.448 160 V N 5.753 125.651 119.914 -0.027 0.000 2.834 160 V HA 0.703 4.823 4.120 0.000 0.000 0.301 160 V C 0.532 176.595 176.094 -0.051 0.000 1.066 160 V CA 0.207 62.492 62.300 -0.026 0.000 1.052 160 V CB 1.895 33.700 31.823 -0.031 0.000 1.021 160 V HN 0.999 nan 8.190 nan 0.000 0.480 161 T N 0.931 115.466 114.554 -0.031 0.000 3.041 161 T HA 0.197 4.547 4.350 0.000 0.000 0.321 161 T C 0.697 175.385 174.700 -0.021 0.000 1.184 161 T CA 0.036 62.111 62.100 -0.043 0.000 1.050 161 T CB 1.590 70.436 68.868 -0.037 0.000 1.159 161 T HN 0.889 nan 8.240 nan 0.000 0.469 162 T N -0.124 114.415 114.554 -0.026 0.000 3.155 162 T HA 0.225 4.575 4.350 0.000 0.000 0.264 162 T C 1.169 175.865 174.700 -0.007 0.000 1.160 162 T CA 0.343 62.435 62.100 -0.014 0.000 1.075 162 T CB -0.321 68.541 68.868 -0.010 0.000 0.921 162 T HN 0.795 nan 8.240 nan 0.000 0.533 163 A N 0.908 123.723 122.820 -0.008 0.000 2.407 163 A HA 0.304 4.624 4.320 0.000 0.000 0.257 163 A C 1.354 178.950 177.584 0.021 0.000 1.131 163 A CA 0.011 52.046 52.037 -0.004 0.000 0.803 163 A CB 0.191 19.190 19.000 -0.001 0.000 1.083 163 A HN 0.420 nan 8.150 nan 0.000 0.512 164 E N -2.189 118.032 120.200 0.035 0.000 2.608 164 E HA 0.068 4.418 4.350 0.000 0.000 0.204 164 E C -0.031 176.602 176.600 0.055 0.000 0.884 164 E CA 0.845 57.275 56.400 0.049 0.000 1.533 164 E CB 0.659 30.395 29.700 0.060 0.000 1.559 164 E HN 0.876 nan 8.360 nan 0.000 0.864 165 T N -1.302 113.283 114.554 0.052 0.000 2.950 165 T HA 0.241 4.591 4.350 0.000 0.000 0.288 165 T C 0.475 175.193 174.700 0.031 0.000 1.035 165 T CA -0.650 61.479 62.100 0.049 0.000 1.028 165 T CB 1.912 70.820 68.868 0.068 0.000 1.109 165 T HN -0.280 nan 8.240 nan 0.000 0.514 166 D N -0.321 120.082 120.400 0.004 0.000 2.371 166 D HA 0.024 4.664 4.640 0.000 0.000 0.234 166 D C 0.977 177.148 176.300 -0.216 0.000 1.049 166 D CA 0.624 54.577 54.000 -0.078 0.000 0.907 166 D CB 0.187 40.934 40.800 -0.089 0.000 0.891 166 D HN 0.604 nan 8.370 nan 0.000 0.531 167 E N -0.358 119.791 120.200 -0.085 0.000 2.280 167 E HA 0.115 4.465 4.350 0.000 0.000 0.197 167 E C 1.709 178.283 176.600 -0.043 0.000 0.913 167 E CA 0.210 56.581 56.400 -0.049 0.000 0.995 167 E CB -0.311 29.450 29.700 0.101 0.000 0.991 167 E HN 0.232 nan 8.360 nan 0.000 0.484 168 E N 0.962 121.111 120.200 -0.085 0.000 2.273 168 E HA -0.206 4.144 4.350 0.000 0.000 0.198 168 E C 1.626 178.132 176.600 -0.157 0.000 1.002 168 E CA 1.054 57.263 56.400 -0.318 0.000 0.828 168 E CB -0.081 29.493 29.700 -0.210 0.000 0.747 168 E HN 0.232 nan 8.360 nan 0.000 0.491 169 A N 1.270 124.059 122.820 -0.052 0.000 1.862 169 A HA -0.055 4.265 4.320 0.000 0.000 0.211 169 A C 2.072 179.697 177.584 0.068 0.000 1.220 169 A CA 0.928 52.997 52.037 0.055 0.000 0.616 169 A CB -0.243 18.894 19.000 0.230 0.000 0.878 169 A HN 0.027 nan 8.150 nan 0.000 0.453 170 R N 0.820 121.262 120.500 -0.097 0.000 2.139 170 R HA -0.080 4.260 4.340 0.000 0.000 0.243 170 R C 1.883 178.050 176.300 -0.222 0.000 1.145 170 R CA 2.137 58.063 56.100 -0.291 0.000 0.976 170 R CB -1.016 28.892 30.300 -0.654 0.000 0.866 170 R HN 0.416 nan 8.270 nan 0.000 0.449 171 A N 0.690 123.442 122.820 -0.113 0.000 1.823 171 A HA -0.059 4.261 4.320 0.000 0.000 0.214 171 A C 1.962 179.534 177.584 -0.020 0.000 1.225 171 A CA 1.198 53.217 52.037 -0.031 0.000 0.604 171 A CB -1.124 17.904 19.000 0.047 0.000 0.878 171 A HN 0.358 nan 8.150 nan 0.000 0.450 172 L N -0.425 120.773 121.223 -0.042 0.000 2.386 172 L HA -0.191 4.149 4.340 0.000 0.000 0.220 172 L C 1.855 178.664 176.870 -0.102 0.000 1.115 172 L CA 1.614 56.441 54.840 -0.021 0.000 0.780 172 L CB -0.554 41.485 42.059 -0.033 0.000 0.902 172 L HN 0.452 nan 8.230 nan 0.000 0.442 173 L N -1.607 119.497 121.223 -0.198 0.000 2.262 173 L HA -0.023 4.317 4.340 0.000 0.000 0.197 173 L C 2.388 179.151 176.870 -0.179 0.000 1.073 173 L CA 0.954 55.409 54.840 -0.641 0.000 0.800 173 L CB -0.477 41.050 42.059 -0.886 0.000 0.987 173 L HN 0.238 nan 8.230 nan 0.000 0.470 174 E N 0.711 121.062 120.200 0.251 0.000 2.147 174 E HA -0.264 4.086 4.350 0.000 0.000 0.199 174 E C 1.819 178.591 176.600 0.287 0.000 1.005 174 E CA 1.387 58.065 56.400 0.463 0.000 0.810 174 E CB 0.044 29.883 29.700 0.232 0.000 0.736 174 E HN 0.226 nan 8.360 nan 0.000 0.460 175 L N 0.564 121.893 121.223 0.177 0.000 2.622 175 L HA -0.013 4.327 4.340 0.000 0.000 0.233 175 L C 1.412 178.397 176.870 0.192 0.000 1.156 175 L CA 0.904 55.843 54.840 0.165 0.000 0.866 175 L CB -0.020 42.122 42.059 0.139 0.000 0.980 175 L HN 0.237 nan 8.230 nan 0.000 0.448 176 L N -1.066 120.301 121.223 0.239 0.000 2.693 176 L HA 0.377 4.717 4.340 0.000 0.000 0.235 176 L C 1.029 178.082 176.870 0.305 0.000 1.127 176 L CA 0.258 55.270 54.840 0.287 0.000 0.914 176 L CB -0.009 42.245 42.059 0.325 0.000 1.193 176 L HN 0.348 nan 8.230 nan 0.000 0.502 177 G N 0.185 109.158 108.800 0.288 0.000 2.270 177 G HA2 -0.266 3.694 3.960 0.000 0.000 0.224 177 G HA3 -0.266 3.694 3.960 0.000 0.000 0.224 177 G C -0.308 174.700 174.900 0.180 0.000 1.079 177 G CA -0.652 44.563 45.100 0.192 0.000 0.807 177 G HN 0.071 nan 8.290 nan 0.000 0.492 178 F N 0.902 120.882 119.950 0.050 0.000 2.404 178 F HA 0.474 5.001 4.527 0.000 0.000 0.358 178 F C -1.730 174.033 175.800 -0.063 0.000 1.120 178 F CA -2.562 55.380 58.000 -0.096 0.000 1.144 178 F CB 1.774 40.733 39.000 -0.068 0.000 1.133 178 F HN -0.090 nan 8.300 nan 0.000 0.495 179 P HA 0.103 nan 4.420 nan 0.000 0.252 179 P C -0.850 176.493 177.300 0.072 0.000 1.727 179 P CA 0.036 63.197 63.100 0.102 0.000 1.134 179 P CB -0.368 31.488 31.700 0.259 0.000 1.876 180 F N 1.093 121.172 119.950 0.216 0.000 2.399 180 F HA 0.294 4.821 4.527 0.000 0.000 0.342 180 F C 2.093 177.976 175.800 0.138 0.000 1.106 180 F CA -0.475 57.655 58.000 0.217 0.000 1.196 180 F CB 0.840 39.976 39.000 0.226 0.000 1.163 180 F HN 0.116 nan 8.300 nan 0.000 0.547 181 R N 2.244 122.926 120.500 0.304 0.000 2.371 181 R HA -0.165 4.175 4.340 0.000 0.000 0.226 181 R C 1.031 177.421 176.300 0.151 0.000 1.132 181 R CA 0.717 56.910 56.100 0.156 0.000 1.027 181 R CB -0.316 30.074 30.300 0.150 0.000 0.848 181 R HN 0.646 nan 8.270 nan 0.000 0.479 182 K N 0.000 120.536 120.400 0.227 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.379 56.287 0.154 0.000 0.838 182 K CB 0.000 32.608 32.500 0.180 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543