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 3pyv_1_F DATA FIRST_RESID 2 DATA SEQUENCE PLDLALKRKY 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 0.000 177.327 177.300 0.046 0.000 1.155 2 P CA 0.000 63.122 63.100 0.037 0.000 0.800 2 P CB 0.000 31.723 31.700 0.038 0.000 0.726 3 L N 3.253 124.498 121.223 0.036 0.000 2.416 3 L HA 0.377 4.717 4.340 -0.000 0.000 0.243 3 L C 0.115 176.982 176.870 -0.006 0.000 1.373 3 L CA 0.751 55.612 54.840 0.035 0.000 1.227 3 L CB -0.650 41.426 42.059 0.029 0.000 1.428 3 L HN 0.357 nan 8.230 nan 0.000 0.425 4 D N 1.216 121.611 120.400 -0.008 0.000 2.751 4 D HA 0.507 5.147 4.640 -0.000 0.000 0.236 4 D C -1.015 175.259 176.300 -0.042 0.000 1.196 4 D CA -0.549 53.420 54.000 -0.052 0.000 0.741 4 D CB 0.931 41.701 40.800 -0.051 0.000 1.474 4 D HN 0.112 nan 8.370 nan 0.000 0.452 5 L N -0.276 120.899 121.223 -0.081 0.000 3.207 5 L HA 0.562 4.902 4.340 -0.000 0.000 0.286 5 L C 0.673 177.486 176.870 -0.095 0.000 0.968 5 L CA -0.230 54.573 54.840 -0.060 0.000 1.023 5 L CB 1.050 43.099 42.059 -0.016 0.000 1.564 5 L HN 0.615 nan 8.230 nan 0.000 0.384 6 A N 0.438 123.218 122.820 -0.066 0.000 1.851 6 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 6 A C 1.628 179.149 177.584 -0.105 0.000 1.195 6 A CA 2.040 54.036 52.037 -0.068 0.000 0.622 6 A CB -0.730 18.244 19.000 -0.045 0.000 0.831 6 A HN 0.591 nan 8.150 nan 0.000 0.444 7 L N -0.265 120.890 121.223 -0.112 0.000 2.265 7 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 7 L C 2.654 179.182 176.870 -0.570 0.000 1.117 7 L CA 1.464 56.191 54.840 -0.189 0.000 0.782 7 L CB -0.408 41.669 42.059 0.030 0.000 0.914 7 L HN 0.488 nan 8.230 nan 0.000 0.441 8 K N 1.123 121.182 120.400 -0.568 0.000 2.009 8 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 8 K C 2.085 178.525 176.600 -0.266 0.000 1.049 8 K CA 1.693 57.595 56.287 -0.641 0.000 0.929 8 K CB -0.004 32.259 32.500 -0.395 0.000 0.714 8 K HN 0.314 nan 8.250 nan 0.000 0.440 9 R N 0.133 120.540 120.500 -0.155 0.000 2.140 9 R HA 0.068 4.408 4.340 -0.000 0.000 0.213 9 R C 2.497 178.829 176.300 0.053 0.000 1.059 9 R CA 0.401 56.486 56.100 -0.025 0.000 1.000 9 R CB -0.011 30.250 30.300 -0.066 0.000 0.910 9 R HN 0.157 nan 8.270 nan 0.000 0.455 10 K N 0.404 120.798 120.400 -0.009 0.000 2.034 10 K HA -0.257 4.063 4.320 -0.000 0.000 0.214 10 K C 1.950 178.578 176.600 0.046 0.000 1.051 10 K CA 1.984 58.277 56.287 0.010 0.000 0.931 10 K CB -0.318 32.182 32.500 0.000 0.000 0.715 10 K HN 0.168 nan 8.250 nan 0.000 0.446 11 Y N 0.232 120.501 120.300 -0.052 0.000 2.256 11 Y HA -0.290 4.260 4.550 -0.000 0.000 0.288 11 Y C 1.485 177.309 175.900 -0.126 0.000 1.155 11 Y CA 1.437 59.498 58.100 -0.065 0.000 1.203 11 Y CB -0.065 38.333 38.460 -0.103 0.000 0.980 11 Y HN 0.069 nan 8.280 nan 0.000 0.530 12 Y N 0.729 121.014 120.300 -0.025 0.000 2.342 12 Y HA -0.044 4.506 4.550 -0.000 0.000 0.259 12 Y C 1.788 177.618 175.900 -0.116 0.000 1.049 12 Y CA 1.175 59.231 58.100 -0.074 0.000 1.059 12 Y CB -0.996 37.464 38.460 -0.000 0.000 1.026 12 Y HN 0.083 nan 8.280 nan 0.000 0.473 13 E N 1.423 121.693 120.200 0.116 0.000 2.888 13 E HA -0.032 4.318 4.350 -0.000 0.000 0.271 13 E C 0.258 176.851 176.600 -0.011 0.000 1.527 13 E CA 0.600 57.017 56.400 0.028 0.000 1.700 13 E CB -0.117 29.595 29.700 0.019 0.000 1.410 13 E HN 0.689 nan 8.360 nan 0.000 0.445 14 E N -0.355 119.818 120.200 -0.044 0.000 2.241 14 E HA -0.090 4.260 4.350 -0.000 0.000 0.264 14 E C 1.045 177.592 176.600 -0.088 0.000 1.091 14 E CA 0.317 56.687 56.400 -0.050 0.000 1.872 14 E CB -0.036 29.647 29.700 -0.027 0.000 3.264 14 E HN 0.173 nan 8.360 nan 0.000 1.030 15 V N 2.092 121.917 119.914 -0.150 0.000 2.725 15 V HA -0.014 4.106 4.120 -0.000 0.000 0.247 15 V C 2.329 178.229 176.094 -0.324 0.000 1.058 15 V CA 1.587 63.766 62.300 -0.201 0.000 1.080 15 V CB -0.278 31.428 31.823 -0.195 0.000 0.713 15 V HN 0.154 nan 8.190 nan 0.000 0.465 16 R N 2.212 122.429 120.500 -0.471 0.000 2.112 16 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 16 R C -0.145 176.021 176.300 -0.223 0.000 1.137 16 R CA 2.751 58.573 56.100 -0.463 0.000 0.944 16 R CB -1.750 28.307 30.300 -0.406 0.000 0.857 16 R HN 0.461 nan 8.270 nan 0.000 0.435 17 P HA 0.017 nan 4.420 nan 0.000 0.226 17 P C 0.592 177.859 177.300 -0.055 0.000 1.161 17 P CA 0.896 63.950 63.100 -0.076 0.000 0.804 17 P CB 0.181 31.845 31.700 -0.060 0.000 0.829 18 E N 0.346 120.506 120.200 -0.067 0.000 2.204 18 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 18 E C 1.972 178.552 176.600 -0.033 0.000 0.990 18 E CA 0.903 57.273 56.400 -0.051 0.000 0.821 18 E CB -0.908 28.764 29.700 -0.047 0.000 0.750 18 E HN 0.171 nan 8.360 nan 0.000 0.477 19 L N -0.037 121.186 121.223 -0.000 0.000 2.162 19 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 19 L C 2.006 178.979 176.870 0.172 0.000 1.086 19 L CA 0.265 55.177 54.840 0.119 0.000 0.778 19 L CB -0.253 41.899 42.059 0.155 0.000 0.928 19 L HN 0.227 nan 8.230 nan 0.000 0.446 20 I N -0.012 120.625 120.570 0.112 0.000 2.361 20 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 20 I C 2.596 178.749 176.117 0.059 0.000 1.133 20 I CA 1.388 62.770 61.300 0.137 0.000 1.413 20 I CB -1.220 36.821 38.000 0.068 0.000 1.073 20 I HN 0.392 nan 8.210 nan 0.000 0.424 21 R N 1.484 121.983 120.500 -0.002 0.000 2.057 21 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 21 R C 2.510 178.739 176.300 -0.117 0.000 1.136 21 R CA 0.974 57.044 56.100 -0.051 0.000 0.952 21 R CB -0.093 30.169 30.300 -0.063 0.000 0.848 21 R HN 0.181 nan 8.270 nan 0.000 0.430 22 R N -1.048 119.337 120.500 -0.192 0.000 2.091 22 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 22 R C 1.494 177.387 176.300 -0.679 0.000 1.136 22 R CA 1.949 57.754 56.100 -0.491 0.000 0.959 22 R CB -0.048 29.860 30.300 -0.653 0.000 0.856 22 R HN 0.308 nan 8.270 nan 0.000 0.437 23 F N -1.933 117.987 119.950 -0.049 0.000 2.819 23 F HA 0.298 4.825 4.527 -0.000 0.000 0.325 23 F C 0.795 176.469 175.800 -0.210 0.000 1.041 23 F CA 0.088 58.001 58.000 -0.146 0.000 1.184 23 F CB 0.977 39.852 39.000 -0.207 0.000 1.019 23 F HN 0.063 nan 8.300 nan 0.000 0.590 24 G N 1.557 110.379 108.800 0.037 0.000 2.487 24 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.243 24 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.243 24 G C -0.420 174.455 174.900 -0.042 0.000 0.918 24 G CA -0.215 44.898 45.100 0.021 0.000 1.260 24 G HN 0.284 nan 8.290 nan 0.000 0.408 25 Y N 0.290 120.629 120.300 0.064 0.000 3.166 25 Y HA 0.493 5.043 4.550 -0.000 0.000 0.494 25 Y C 2.052 177.977 175.900 0.041 0.000 1.234 25 Y CA 1.181 59.314 58.100 0.055 0.000 2.022 25 Y CB 0.151 38.643 38.460 0.053 0.000 1.658 25 Y HN 0.537 nan 8.280 nan 0.000 0.684 26 Q N -1.264 118.690 119.800 0.256 0.000 1.370 26 Q HA -0.010 4.330 4.340 -0.000 0.000 0.143 26 Q C -1.231 174.843 176.000 0.125 0.000 0.648 26 Q CA 0.092 55.980 55.803 0.142 0.000 0.641 26 Q CB 0.077 28.883 28.738 0.113 0.000 1.126 26 Q HN 0.653 nan 8.270 nan 0.000 0.340 27 N N 0.027 118.815 118.700 0.147 0.000 2.235 27 N HA 0.231 4.971 4.740 -0.000 0.000 0.293 27 N C 0.883 176.403 175.510 0.018 0.000 1.083 27 N CA 0.182 53.295 53.050 0.105 0.000 0.801 27 N CB 2.469 41.054 38.487 0.163 0.000 1.559 27 N HN -0.067 nan 8.380 nan 0.000 0.472 28 V N 1.758 121.624 119.914 -0.080 0.000 2.688 28 V HA -0.156 3.964 4.120 -0.000 0.000 0.256 28 V C 1.238 177.094 176.094 -0.397 0.000 1.084 28 V CA 1.501 63.619 62.300 -0.303 0.000 1.103 28 V CB -0.656 30.875 31.823 -0.487 0.000 0.688 28 V HN 0.685 nan 8.190 nan 0.000 0.480 29 W N -0.367 120.908 121.300 -0.043 0.000 2.683 29 W HA 0.192 4.852 4.660 -0.000 0.000 0.267 29 W C 2.319 178.776 176.519 -0.103 0.000 1.243 29 W CA 0.011 57.329 57.345 -0.044 0.000 1.380 29 W CB -0.040 29.416 29.460 -0.008 0.000 1.063 29 W HN 0.070 nan 8.180 nan 0.000 0.599 30 E N 0.698 120.940 120.200 0.070 0.000 2.267 30 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 30 E C 0.812 177.096 176.600 -0.527 0.000 0.998 30 E CA 0.434 56.797 56.400 -0.062 0.000 0.830 30 E CB -0.029 29.756 29.700 0.141 0.000 0.751 30 E HN -0.118 nan 8.360 nan 0.000 0.491 31 V N 2.379 121.891 119.914 -0.670 0.000 2.529 31 V HA 0.054 4.174 4.120 -0.000 0.000 0.292 31 V C -2.344 173.631 176.094 -0.197 0.000 1.028 31 V CA -1.771 60.096 62.300 -0.721 0.000 1.074 31 V CB 0.740 32.295 31.823 -0.448 0.000 0.958 31 V HN -0.004 nan 8.190 nan 0.000 0.481 32 P HA 0.095 nan 4.420 nan 0.000 0.260 32 P C -1.203 176.224 177.300 0.212 0.000 1.172 32 P CA 0.650 63.806 63.100 0.094 0.000 0.760 32 P CB 0.179 31.960 31.700 0.134 0.000 0.773 33 R N 2.569 123.161 120.500 0.154 0.000 2.686 33 R HA 0.495 4.835 4.340 -0.000 0.000 0.283 33 R C -0.473 175.859 176.300 0.053 0.000 0.978 33 R CA -0.838 55.314 56.100 0.086 0.000 0.897 33 R CB 1.209 31.499 30.300 -0.017 0.000 1.192 33 R HN 0.342 nan 8.270 nan 0.000 0.457 34 L N 2.656 123.898 121.223 0.033 0.000 2.439 34 L HA 0.152 4.492 4.340 -0.000 0.000 0.269 34 L C 0.350 177.142 176.870 -0.129 0.000 1.179 34 L CA 0.518 55.334 54.840 -0.040 0.000 0.828 34 L CB 0.644 42.641 42.059 -0.104 0.000 1.106 34 L HN 0.891 nan 8.230 nan 0.000 0.467 35 E N 0.181 120.302 120.200 -0.132 0.000 2.534 35 E HA 0.142 4.492 4.350 -0.000 0.000 0.179 35 E C -0.352 176.175 176.600 -0.121 0.000 0.916 35 E CA -0.417 55.911 56.400 -0.120 0.000 1.354 35 E CB 0.308 29.987 29.700 -0.036 0.000 1.321 35 E HN 0.372 nan 8.360 nan 0.000 0.663 36 K N 1.291 121.621 120.400 -0.116 0.000 2.690 36 K HA 0.418 4.738 4.320 -0.000 0.000 0.264 36 K C -1.747 174.802 176.600 -0.085 0.000 1.040 36 K CA -0.563 55.668 56.287 -0.093 0.000 0.946 36 K CB 1.845 34.312 32.500 -0.054 0.000 1.268 36 K HN -0.020 nan 8.250 nan 0.000 0.473 37 V N 4.879 124.726 119.914 -0.112 0.000 2.328 37 V HA 0.340 4.460 4.120 -0.000 0.000 0.278 37 V C -0.215 175.801 176.094 -0.130 0.000 1.021 37 V CA -0.753 61.490 62.300 -0.095 0.000 0.838 37 V CB 1.438 33.202 31.823 -0.098 0.000 0.999 37 V HN 0.458 nan 8.190 nan 0.000 0.447 38 V N 6.631 126.492 119.914 -0.088 0.000 2.532 38 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 38 V C -0.063 175.970 176.094 -0.102 0.000 1.041 38 V CA -0.520 61.721 62.300 -0.098 0.000 0.926 38 V CB 1.901 33.688 31.823 -0.060 0.000 0.992 38 V HN 0.641 nan 8.190 nan 0.000 0.457 39 I N 4.134 124.625 120.570 -0.131 0.000 2.465 39 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 39 I C -0.198 175.877 176.117 -0.070 0.000 1.014 39 I CA -0.315 60.919 61.300 -0.110 0.000 1.093 39 I CB 1.753 39.632 38.000 -0.201 0.000 1.267 39 I HN 0.683 nan 8.210 nan 0.000 0.431 40 N N 5.039 123.719 118.700 -0.033 0.000 2.380 40 N HA 0.502 5.242 4.740 -0.000 0.000 0.290 40 N C -1.627 173.875 175.510 -0.014 0.000 1.236 40 N CA -0.510 52.525 53.050 -0.026 0.000 0.780 40 N CB 2.647 41.121 38.487 -0.020 0.000 1.438 40 N HN 0.601 nan 8.380 nan 0.000 0.491 41 Q N 0.089 119.878 119.800 -0.018 0.000 2.289 41 Q HA 0.315 4.655 4.340 -0.000 0.000 0.270 41 Q C -0.572 175.418 176.000 -0.018 0.000 1.038 41 Q CA -0.781 55.015 55.803 -0.013 0.000 0.812 41 Q CB 2.150 30.878 28.738 -0.016 0.000 1.300 41 Q HN 0.764 nan 8.270 nan 0.000 0.427 42 G N 2.424 111.213 108.800 -0.018 0.000 3.717 42 G HA2 0.286 4.246 3.960 -0.000 0.000 0.258 42 G HA3 0.286 4.246 3.960 -0.000 0.000 0.258 42 G C -0.215 174.666 174.900 -0.032 0.000 1.088 42 G CA -0.172 44.912 45.100 -0.027 0.000 1.737 42 G HN 0.297 nan 8.290 nan 0.000 0.648 43 L N 2.130 123.337 121.223 -0.027 0.000 2.376 43 L HA 0.269 4.609 4.340 -0.000 0.000 0.250 43 L C 1.758 178.611 176.870 -0.029 0.000 1.335 43 L CA -0.175 54.649 54.840 -0.027 0.000 1.214 43 L CB 0.509 42.555 42.059 -0.021 0.000 1.395 43 L HN 0.275 nan 8.230 nan 0.000 0.424 44 G N 0.098 108.873 108.800 -0.041 0.000 2.712 44 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.212 44 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.212 44 G C 1.305 176.183 174.900 -0.036 0.000 1.142 44 G CA 0.054 45.130 45.100 -0.040 0.000 0.789 44 G HN 0.556 nan 8.290 nan 0.000 0.535 45 E N 0.965 121.141 120.200 -0.040 0.000 2.028 45 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 45 E C 2.492 179.082 176.600 -0.017 0.000 0.988 45 E CA 0.876 57.257 56.400 -0.032 0.000 0.799 45 E CB -0.179 29.502 29.700 -0.033 0.000 0.755 45 E HN 0.304 nan 8.360 nan 0.000 0.447 46 A N 1.727 124.537 122.820 -0.016 0.000 2.247 46 A HA -0.092 4.228 4.320 -0.000 0.000 0.205 46 A C 1.697 179.277 177.584 -0.007 0.000 1.261 46 A CA 0.354 52.385 52.037 -0.011 0.000 0.853 46 A CB -0.401 18.591 19.000 -0.013 0.000 0.793 46 A HN -0.042 nan 8.150 nan 0.000 0.487 47 K N 0.860 121.258 120.400 -0.004 0.000 2.059 47 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 47 K C 1.464 178.066 176.600 0.004 0.000 1.050 47 K CA 2.209 58.498 56.287 0.003 0.000 0.927 47 K CB -0.137 32.370 32.500 0.011 0.000 0.714 47 K HN 0.766 nan 8.250 nan 0.000 0.447 48 E N 0.335 120.538 120.200 0.004 0.000 2.013 48 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 48 E C 0.039 176.639 176.600 0.000 0.000 0.973 48 E CA 0.409 56.811 56.400 0.004 0.000 0.842 48 E CB -0.216 29.487 29.700 0.006 0.000 0.801 48 E HN 0.208 nan 8.360 nan 0.000 0.476 49 D N 0.357 120.756 120.400 -0.002 0.000 2.368 49 D HA 0.053 4.693 4.640 -0.000 0.000 0.268 49 D C 0.103 176.400 176.300 -0.006 0.000 1.298 49 D CA 0.149 54.147 54.000 -0.004 0.000 0.938 49 D CB 1.060 41.857 40.800 -0.006 0.000 1.101 49 D HN 0.244 nan 8.370 nan 0.000 0.509 50 A N 4.019 126.836 122.820 -0.005 0.000 2.167 50 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 50 A C 2.065 179.644 177.584 -0.009 0.000 1.151 50 A CA 0.632 52.665 52.037 -0.007 0.000 0.735 50 A CB 0.039 19.036 19.000 -0.006 0.000 0.802 50 A HN 0.434 nan 8.150 nan 0.000 0.467 51 R N -0.148 120.347 120.500 -0.008 0.000 2.062 51 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 51 R C 1.523 177.817 176.300 -0.011 0.000 1.136 51 R CA 1.448 57.543 56.100 -0.009 0.000 0.948 51 R CB -0.338 29.957 30.300 -0.008 0.000 0.845 51 R HN 0.423 nan 8.270 nan 0.000 0.430 52 I N 1.534 122.097 120.570 -0.011 0.000 2.850 52 I HA -0.178 3.992 4.170 -0.000 0.000 0.266 52 I C 2.157 178.265 176.117 -0.014 0.000 1.257 52 I CA 0.753 62.045 61.300 -0.013 0.000 1.465 52 I CB -1.044 36.949 38.000 -0.012 0.000 1.091 52 I HN 0.192 nan 8.210 nan 0.000 0.467 53 L N 1.091 122.306 121.223 -0.013 0.000 2.093 53 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 53 L C 2.278 179.138 176.870 -0.017 0.000 1.085 53 L CA 1.789 56.620 54.840 -0.015 0.000 0.755 53 L CB -0.634 41.417 42.059 -0.014 0.000 0.904 53 L HN 0.150 nan 8.230 nan 0.000 0.435 54 E N -0.751 119.439 120.200 -0.016 0.000 2.208 54 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 54 E C 1.915 178.504 176.600 -0.018 0.000 0.988 54 E CA 0.604 56.994 56.400 -0.017 0.000 0.828 54 E CB 0.212 29.904 29.700 -0.014 0.000 0.763 54 E HN 0.300 nan 8.360 nan 0.000 0.478 55 K N 0.814 121.204 120.400 -0.017 0.000 2.007 55 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 55 K C 1.797 178.384 176.600 -0.021 0.000 1.047 55 K CA 1.271 57.547 56.287 -0.018 0.000 0.937 55 K CB -0.365 32.125 32.500 -0.017 0.000 0.718 55 K HN 0.048 nan 8.250 nan 0.000 0.438 56 A N 0.300 123.107 122.820 -0.021 0.000 2.076 56 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 56 A C 2.207 179.770 177.584 -0.034 0.000 1.160 56 A CA 2.008 54.031 52.037 -0.023 0.000 0.653 56 A CB -0.783 18.206 19.000 -0.020 0.000 0.801 56 A HN 0.395 nan 8.150 nan 0.000 0.455 57 A N 0.234 123.035 122.820 -0.032 0.000 1.855 57 A HA -0.111 4.209 4.320 -0.000 0.000 0.213 57 A C 2.196 179.756 177.584 -0.040 0.000 1.195 57 A CA 1.415 53.430 52.037 -0.037 0.000 0.610 57 A CB -0.620 18.362 19.000 -0.031 0.000 0.837 57 A HN 0.729 nan 8.150 nan 0.000 0.444 58 Q N -0.564 119.217 119.800 -0.032 0.000 2.172 58 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 58 Q C 1.616 177.595 176.000 -0.035 0.000 0.964 58 Q CA 1.413 57.198 55.803 -0.030 0.000 0.855 58 Q CB -0.355 28.370 28.738 -0.021 0.000 0.918 58 Q HN 0.717 nan 8.270 nan 0.000 0.444 59 E N 0.881 121.059 120.200 -0.036 0.000 2.051 59 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 59 E C 2.063 178.615 176.600 -0.079 0.000 0.991 59 E CA 0.948 57.322 56.400 -0.043 0.000 0.799 59 E CB -0.125 29.556 29.700 -0.031 0.000 0.748 59 E HN 0.319 nan 8.360 nan 0.000 0.449 60 L N 0.910 122.081 121.223 -0.086 0.000 2.129 60 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 60 L C 2.207 179.008 176.870 -0.115 0.000 1.087 60 L CA 1.814 56.581 54.840 -0.121 0.000 0.757 60 L CB -0.931 41.069 42.059 -0.098 0.000 0.896 60 L HN 0.054 nan 8.230 nan 0.000 0.434 61 A N -0.257 122.516 122.820 -0.078 0.000 1.858 61 A HA -0.204 4.115 4.320 -0.000 0.000 0.216 61 A C 2.046 179.599 177.584 -0.052 0.000 1.190 61 A CA 1.632 53.633 52.037 -0.060 0.000 0.617 61 A CB -0.573 18.403 19.000 -0.040 0.000 0.827 61 A HN 0.431 nan 8.150 nan 0.000 0.443 62 L N -0.037 121.157 121.223 -0.048 0.000 2.313 62 L HA 0.005 4.345 4.340 -0.000 0.000 0.214 62 L C 2.305 179.150 176.870 -0.042 0.000 1.119 62 L CA 1.178 56.001 54.840 -0.029 0.000 0.809 62 L CB -0.468 41.584 42.059 -0.012 0.000 0.933 62 L HN 0.674 nan 8.230 nan 0.000 0.449 63 I N -5.282 115.213 120.570 -0.124 0.000 2.494 63 I HA -0.046 4.124 4.170 -0.000 0.000 0.250 63 I C 2.136 178.196 176.117 -0.096 0.000 1.112 63 I CA 1.161 62.308 61.300 -0.256 0.000 1.438 63 I CB -0.689 36.879 38.000 -0.720 0.000 1.111 63 I HN 0.002 nan 8.210 nan 0.000 0.431 64 T N 0.630 115.120 114.554 -0.107 0.000 3.081 64 T HA 0.231 4.581 4.350 -0.000 0.000 0.255 64 T C 1.375 176.066 174.700 -0.015 0.000 1.113 64 T CA 0.803 62.851 62.100 -0.087 0.000 1.082 64 T CB -0.610 68.120 68.868 -0.231 0.000 0.939 64 T HN 0.792 nan 8.240 nan 0.000 0.506 65 G N 1.753 110.550 108.800 -0.004 0.000 2.356 65 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.296 65 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.296 65 G C -0.202 174.691 174.900 -0.011 0.000 1.022 65 G CA 0.762 45.869 45.100 0.011 0.000 0.961 65 G HN 0.665 nan 8.290 nan 0.000 0.510 66 Q N -1.245 118.531 119.800 -0.041 0.000 2.479 66 Q HA 0.326 4.666 4.340 -0.000 0.000 0.276 66 Q C -0.447 175.520 176.000 -0.055 0.000 0.989 66 Q CA -1.018 54.756 55.803 -0.048 0.000 0.864 66 Q CB 1.343 30.040 28.738 -0.068 0.000 1.444 66 Q HN 0.375 nan 8.270 nan 0.000 0.388 67 K N 3.233 123.607 120.400 -0.044 0.000 2.489 67 K HA 0.184 4.504 4.320 -0.000 0.000 0.278 67 K C -2.169 174.400 176.600 -0.052 0.000 1.000 67 K CA -0.694 55.568 56.287 -0.041 0.000 1.012 67 K CB -0.035 32.446 32.500 -0.031 0.000 0.903 67 K HN 0.316 nan 8.250 nan 0.000 0.485 68 P HA 0.327 nan 4.420 nan 0.000 0.281 68 P C -1.343 175.929 177.300 -0.045 0.000 1.264 68 P CA -0.679 62.388 63.100 -0.056 0.000 0.824 68 P CB 1.586 33.255 31.700 -0.053 0.000 1.092 69 A N 0.453 123.245 122.820 -0.046 0.000 2.566 69 A HA 0.736 5.056 4.320 -0.000 0.000 0.292 69 A C -0.437 177.126 177.584 -0.035 0.000 1.112 69 A CA -0.526 51.488 52.037 -0.038 0.000 0.707 69 A CB 1.361 20.338 19.000 -0.038 0.000 1.302 69 A HN 0.416 nan 8.150 nan 0.000 0.409 70 V N -2.309 117.588 119.914 -0.028 0.000 3.181 70 V HA 1.003 5.123 4.120 -0.000 0.000 0.314 70 V C -0.194 175.887 176.094 -0.022 0.000 1.173 70 V CA -0.126 62.159 62.300 -0.025 0.000 1.052 70 V CB 1.586 33.396 31.823 -0.021 0.000 1.123 70 V HN 1.673 nan 8.190 nan 0.000 0.454 71 T N 0.639 115.182 114.554 -0.019 0.000 3.933 71 T HA 0.426 4.776 4.350 -0.000 0.000 0.357 71 T C -0.688 174.004 174.700 -0.012 0.000 1.077 71 T CA -0.609 61.481 62.100 -0.016 0.000 1.082 71 T CB 0.805 69.663 68.868 -0.017 0.000 1.158 71 T HN 0.979 nan 8.240 nan 0.000 0.472 72 R N 2.275 122.769 120.500 -0.010 0.000 2.560 72 R HA 0.780 5.120 4.340 -0.000 0.000 0.270 72 R C 0.773 177.070 176.300 -0.005 0.000 1.074 72 R CA -0.520 55.576 56.100 -0.006 0.000 1.140 72 R CB 0.686 30.983 30.300 -0.005 0.000 1.073 72 R HN 0.708 nan 8.270 nan 0.000 0.527 73 A N 1.230 124.049 122.820 -0.001 0.000 2.296 73 A HA 0.134 4.454 4.320 -0.000 0.000 0.264 73 A C 0.710 178.295 177.584 0.001 0.000 1.097 73 A CA -0.103 51.935 52.037 0.001 0.000 0.811 73 A CB 0.633 19.637 19.000 0.006 0.000 1.072 73 A HN 0.781 nan 8.150 nan 0.000 0.495 74 K N -0.665 119.736 120.400 0.002 0.000 2.262 74 K HA 0.138 4.458 4.320 -0.000 0.000 0.200 74 K C -0.204 176.398 176.600 0.003 0.000 1.058 74 K CA 0.984 57.272 56.287 0.001 0.000 0.974 74 K CB 0.346 32.845 32.500 -0.001 0.000 0.910 74 K HN 0.469 nan 8.250 nan 0.000 0.484 75 K N 1.537 121.941 120.400 0.005 0.000 2.753 75 K HA 0.306 4.626 4.320 -0.000 0.000 0.185 75 K C -1.128 175.479 176.600 0.012 0.000 1.071 75 K CA -0.187 56.104 56.287 0.007 0.000 0.999 75 K CB 1.518 34.022 32.500 0.006 0.000 1.244 75 K HN -0.050 nan 8.250 nan 0.000 0.594 76 S N 1.621 117.329 115.700 0.014 0.000 2.564 76 S HA 0.292 4.762 4.470 -0.000 0.000 0.278 76 S C 0.908 175.526 174.600 0.029 0.000 1.333 76 S CA -0.543 57.670 58.200 0.022 0.000 1.048 76 S CB 0.708 63.921 63.200 0.021 0.000 0.900 76 S HN 0.376 nan 8.310 nan 0.000 0.505 77 I N 3.502 124.100 120.570 0.047 0.000 2.818 77 I HA -0.080 4.090 4.170 -0.000 0.000 0.285 77 I C 1.501 177.646 176.117 0.047 0.000 1.160 77 I CA -0.149 61.188 61.300 0.061 0.000 1.370 77 I CB -0.170 37.903 38.000 0.122 0.000 1.440 77 I HN 0.713 nan 8.210 nan 0.000 0.555 78 S N 5.149 120.859 115.700 0.017 0.000 2.377 78 S HA -0.268 4.202 4.470 -0.000 0.000 0.224 78 S C 1.636 176.225 174.600 -0.018 0.000 1.042 78 S CA 1.866 60.065 58.200 -0.002 0.000 1.086 78 S CB -0.425 62.766 63.200 -0.016 0.000 0.995 78 S HN 0.716 nan 8.310 nan 0.000 0.428 79 N N 1.436 120.100 118.700 -0.059 0.000 2.021 79 N HA -0.080 4.660 4.740 -0.000 0.000 0.198 79 N C 0.658 176.047 175.510 -0.201 0.000 1.041 79 N CA 1.239 54.184 53.050 -0.174 0.000 0.862 79 N CB -0.718 37.605 38.487 -0.273 0.000 1.048 79 N HN 0.454 nan 8.380 nan 0.000 0.427 80 F N 1.342 121.291 119.950 -0.003 0.000 2.871 80 F HA 0.217 4.744 4.527 -0.000 0.000 0.317 80 F C 0.031 175.829 175.800 -0.003 0.000 1.193 80 F CA -0.569 57.430 58.000 -0.002 0.000 1.311 80 F CB -0.403 38.596 39.000 -0.002 0.000 1.380 80 F HN -0.143 nan 8.300 nan 0.000 0.557 81 K N 1.557 122.036 120.400 0.131 0.000 3.653 81 K HA -0.183 4.137 4.320 -0.000 0.000 0.275 81 K C -1.100 175.542 176.600 0.071 0.000 0.962 81 K CA 0.325 56.663 56.287 0.085 0.000 0.773 81 K CB -1.265 31.290 32.500 0.090 0.000 1.463 81 K HN 0.458 nan 8.250 nan 0.000 0.450 82 L N -0.384 120.874 121.223 0.057 0.000 2.653 82 L HA 0.435 4.775 4.340 -0.000 0.000 0.257 82 L C 0.791 177.678 176.870 0.029 0.000 0.969 82 L CA -0.930 53.935 54.840 0.042 0.000 0.869 82 L CB 2.031 44.121 42.059 0.052 0.000 1.439 82 L HN 0.385 nan 8.230 nan 0.000 0.414 83 R N 0.570 121.082 120.500 0.020 0.000 4.126 83 R HA 0.422 4.762 4.340 -0.000 0.000 0.128 83 R C -0.033 176.273 176.300 0.010 0.000 0.687 83 R CA -0.390 55.718 56.100 0.013 0.000 1.049 83 R CB 0.517 30.822 30.300 0.009 0.000 1.559 83 R HN 0.320 nan 8.270 nan 0.000 0.455 84 K N 0.629 121.034 120.400 0.008 0.000 2.047 84 K HA 0.452 4.772 4.320 -0.000 0.000 0.244 84 K C -0.848 175.754 176.600 0.004 0.000 1.048 84 K CA -0.367 55.923 56.287 0.005 0.000 0.871 84 K CB 1.122 33.624 32.500 0.003 0.000 1.445 84 K HN 0.267 nan 8.250 nan 0.000 0.514 85 G N 1.220 110.021 108.800 0.002 0.000 2.327 85 G HA2 0.400 4.360 3.960 -0.000 0.000 0.278 85 G HA3 0.400 4.360 3.960 -0.000 0.000 0.278 85 G C -0.034 174.867 174.900 0.000 0.000 1.145 85 G CA 0.627 45.727 45.100 0.000 0.000 1.097 85 G HN 0.543 nan 8.290 nan 0.000 0.430 86 M N 1.373 120.974 119.600 0.000 0.000 1.498 86 M HA 0.183 4.663 4.480 -0.000 0.000 0.195 86 M C -2.343 173.957 176.300 -0.000 0.000 0.960 86 M CA -0.100 55.200 55.300 0.000 0.000 0.809 86 M CB -0.456 32.146 32.600 0.003 0.000 1.719 86 M HN 0.262 nan 8.290 nan 0.000 0.655 87 P HA 0.275 nan 4.420 nan 0.000 0.296 87 P C -0.596 176.702 177.300 -0.004 0.000 1.407 87 P CA 0.644 63.745 63.100 0.001 0.000 0.793 87 P CB 0.306 32.008 31.700 0.004 0.000 1.675 88 I N -2.884 117.682 120.570 -0.006 0.000 2.741 88 I HA 0.606 4.776 4.170 -0.000 0.000 0.288 88 I C -1.580 174.528 176.117 -0.014 0.000 1.482 88 I CA -0.226 61.067 61.300 -0.011 0.000 1.050 88 I CB 1.363 39.356 38.000 -0.011 0.000 1.388 88 I HN 0.371 nan 8.210 nan 0.000 0.428 89 G N 7.948 116.738 108.800 -0.016 0.000 2.354 89 G HA2 0.451 4.411 3.960 -0.000 0.000 0.285 89 G HA3 0.451 4.411 3.960 -0.000 0.000 0.285 89 G C -1.324 173.563 174.900 -0.023 0.000 1.390 89 G CA -0.532 44.557 45.100 -0.019 0.000 1.231 89 G HN 0.548 nan 8.290 nan 0.000 0.603 90 L N 1.594 122.802 121.223 -0.025 0.000 2.483 90 L HA 0.520 4.860 4.340 -0.000 0.000 0.275 90 L C 0.547 177.395 176.870 -0.037 0.000 1.220 90 L CA 0.421 55.242 54.840 -0.032 0.000 0.833 90 L CB 1.155 43.194 42.059 -0.034 0.000 1.102 90 L HN 0.596 nan 8.230 nan 0.000 0.490 91 R N 1.637 122.110 120.500 -0.044 0.000 2.579 91 R HA 0.459 4.799 4.340 -0.000 0.000 0.260 91 R C -2.154 174.107 176.300 -0.065 0.000 1.103 91 R CA -0.401 55.667 56.100 -0.052 0.000 0.942 91 R CB 1.971 32.245 30.300 -0.043 0.000 1.251 91 R HN 0.350 nan 8.270 nan 0.000 0.450 92 V N 4.043 123.906 119.914 -0.086 0.000 2.637 92 V HA 0.319 4.439 4.120 -0.000 0.000 0.274 92 V C -0.931 175.088 176.094 -0.126 0.000 1.004 92 V CA -0.223 62.015 62.300 -0.103 0.000 0.894 92 V CB 1.885 33.635 31.823 -0.121 0.000 1.046 92 V HN 0.826 nan 8.190 nan 0.000 0.467 93 T N 8.038 122.531 114.554 -0.102 0.000 2.814 93 T HA 0.527 4.877 4.350 -0.000 0.000 0.297 93 T C -0.067 174.560 174.700 -0.122 0.000 0.956 93 T CA -0.027 62.009 62.100 -0.107 0.000 1.123 93 T CB 0.532 69.354 68.868 -0.077 0.000 0.902 93 T HN 0.792 nan 8.240 nan 0.000 0.528 94 L N 1.588 122.718 121.223 -0.154 0.000 2.346 94 L HA 0.809 5.149 4.340 -0.000 0.000 0.276 94 L C -0.012 176.778 176.870 -0.133 0.000 1.006 94 L CA -1.298 53.455 54.840 -0.145 0.000 0.817 94 L CB 1.667 43.611 42.059 -0.192 0.000 1.272 94 L HN 0.457 nan 8.230 nan 0.000 0.421 95 R N 0.919 121.356 120.500 -0.106 0.000 3.328 95 R HA 0.625 4.965 4.340 -0.000 0.000 0.232 95 R C -0.305 175.935 176.300 -0.101 0.000 1.606 95 R CA -0.819 55.215 56.100 -0.110 0.000 1.025 95 R CB 0.703 30.962 30.300 -0.068 0.000 1.701 95 R HN 0.844 nan 8.270 nan 0.000 0.526 96 R N 0.593 121.056 120.500 -0.062 0.000 3.403 96 R HA -0.292 4.048 4.340 -0.000 0.000 0.623 96 R C 0.478 176.798 176.300 0.034 0.000 0.241 96 R CA 1.920 58.028 56.100 0.014 0.000 1.918 96 R CB -1.591 28.737 30.300 0.047 0.000 0.824 96 R HN 0.792 nan 8.270 nan 0.000 0.636 97 D N 0.761 121.260 120.400 0.165 0.000 2.117 97 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 97 D C 1.889 178.320 176.300 0.218 0.000 0.982 97 D CA 1.878 56.068 54.000 0.318 0.000 0.828 97 D CB -0.550 40.395 40.800 0.242 0.000 0.967 97 D HN 0.600 nan 8.370 nan 0.000 0.464 98 R N 0.913 121.478 120.500 0.108 0.000 2.200 98 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 98 R C 2.113 178.467 176.300 0.089 0.000 1.127 98 R CA 1.032 57.188 56.100 0.093 0.000 0.989 98 R CB -1.047 29.280 30.300 0.045 0.000 0.869 98 R HN 0.378 nan 8.270 nan 0.000 0.459 99 M N 0.455 120.049 119.600 -0.010 0.000 2.067 99 M HA -0.137 4.343 4.480 -0.000 0.000 0.260 99 M C 1.605 177.936 176.300 0.051 0.000 1.069 99 M CA 1.994 57.245 55.300 -0.081 0.000 1.117 99 M CB -0.286 32.114 32.600 -0.332 0.000 1.334 99 M HN 0.141 nan 8.290 nan 0.000 0.407 100 W N 1.189 122.570 121.300 0.135 0.000 2.333 100 W HA -0.206 4.454 4.660 -0.000 0.000 0.316 100 W C 2.309 178.898 176.519 0.116 0.000 1.215 100 W CA 1.434 58.850 57.345 0.119 0.000 1.278 100 W CB -0.693 28.817 29.460 0.083 0.000 1.154 100 W HN 0.413 nan 8.180 nan 0.000 0.486 101 I N -1.790 118.982 120.570 0.338 0.000 2.850 101 I HA -0.216 3.954 4.170 -0.000 0.000 0.266 101 I C 2.114 178.360 176.117 0.214 0.000 1.257 101 I CA 1.438 62.871 61.300 0.221 0.000 1.465 101 I CB -0.706 37.395 38.000 0.168 0.000 1.091 101 I HN 0.081 nan 8.210 nan 0.000 0.467 102 F N 1.248 121.262 119.950 0.107 0.000 2.219 102 F HA 0.116 4.643 4.527 -0.000 0.000 0.294 102 F C 1.906 177.788 175.800 0.136 0.000 1.086 102 F CA 1.107 59.168 58.000 0.102 0.000 1.330 102 F CB -0.090 38.944 39.000 0.057 0.000 1.047 102 F HN -0.049 nan 8.300 nan 0.000 0.495 103 L N 0.361 121.619 121.223 0.059 0.000 2.093 103 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 103 L C 2.397 179.197 176.870 -0.117 0.000 1.085 103 L CA 1.619 56.432 54.840 -0.045 0.000 0.755 103 L CB -0.650 41.535 42.059 0.210 0.000 0.904 103 L HN 0.170 nan 8.230 nan 0.000 0.435 104 E N 0.733 120.927 120.200 -0.010 0.000 2.118 104 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 104 E C 1.983 178.513 176.600 -0.116 0.000 0.992 104 E CA 1.405 57.779 56.400 -0.044 0.000 0.804 104 E CB 0.066 29.776 29.700 0.017 0.000 0.741 104 E HN 0.288 nan 8.360 nan 0.000 0.458 105 K N -0.492 119.829 120.400 -0.131 0.000 2.365 105 K HA -0.075 4.245 4.320 -0.000 0.000 0.199 105 K C 1.763 178.207 176.600 -0.261 0.000 1.045 105 K CA 0.493 56.697 56.287 -0.138 0.000 0.962 105 K CB 0.044 32.526 32.500 -0.031 0.000 0.759 105 K HN 0.132 nan 8.250 nan 0.000 0.469 106 L N 0.817 121.828 121.223 -0.352 0.000 2.084 106 L HA -0.017 4.323 4.340 -0.000 0.000 0.202 106 L C 1.541 178.198 176.870 -0.355 0.000 1.074 106 L CA 1.457 56.058 54.840 -0.398 0.000 0.757 106 L CB -0.145 41.674 42.059 -0.400 0.000 0.918 106 L HN 0.096 nan 8.230 nan 0.000 0.444 107 L N -3.449 117.554 121.223 -0.366 0.000 2.628 107 L HA 0.373 4.713 4.340 -0.000 0.000 0.229 107 L C 0.769 177.458 176.870 -0.302 0.000 1.137 107 L CA 0.706 55.309 54.840 -0.394 0.000 0.909 107 L CB -0.576 41.147 42.059 -0.561 0.000 1.137 107 L HN 0.174 nan 8.230 nan 0.000 0.470 108 N N -1.765 116.783 118.700 -0.252 0.000 2.118 108 N HA 0.265 5.005 4.740 -0.000 0.000 0.226 108 N C 0.576 175.979 175.510 -0.178 0.000 1.305 108 N CA 0.048 52.983 53.050 -0.191 0.000 0.890 108 N CB 1.448 39.850 38.487 -0.142 0.000 1.118 108 N HN 0.095 nan 8.380 nan 0.000 0.511 109 V N -0.760 119.024 119.914 -0.217 0.000 3.474 109 V HA 0.234 4.354 4.120 -0.000 0.000 0.195 109 V C 1.659 177.590 176.094 -0.271 0.000 1.431 109 V CA 0.731 62.912 62.300 -0.199 0.000 1.268 109 V CB -0.222 31.514 31.823 -0.144 0.000 1.195 109 V HN 0.147 nan 8.190 nan 0.000 0.542 110 A N 0.326 122.921 122.820 -0.375 0.000 1.877 110 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 110 A C 2.043 179.392 177.584 -0.391 0.000 1.186 110 A CA 1.994 53.727 52.037 -0.508 0.000 0.620 110 A CB -0.474 18.082 19.000 -0.740 0.000 0.822 110 A HN 0.457 nan 8.150 nan 0.000 0.443 111 L N -0.803 120.172 121.223 -0.413 0.000 2.044 111 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 111 L C -0.487 176.021 176.870 -0.603 0.000 1.075 111 L CA 1.135 55.628 54.840 -0.579 0.000 0.747 111 L CB -1.552 40.058 42.059 -0.748 0.000 0.903 111 L HN 0.214 nan 8.230 nan 0.000 0.435 112 P HA -0.165 nan 4.420 nan 0.000 0.219 112 P C 0.095 177.280 177.300 -0.193 0.000 1.146 112 P CA 1.305 64.223 63.100 -0.303 0.000 0.808 112 P CB -0.075 31.493 31.700 -0.220 0.000 0.779 113 R N -0.390 120.005 120.500 -0.175 0.000 3.301 113 R HA 0.455 4.795 4.340 -0.000 0.000 0.286 113 R C -0.677 175.579 176.300 -0.074 0.000 1.386 113 R CA -0.263 55.777 56.100 -0.100 0.000 1.607 113 R CB -0.496 29.754 30.300 -0.083 0.000 1.305 113 R HN 0.074 nan 8.270 nan 0.000 0.637 114 I N 1.882 122.432 120.570 -0.033 0.000 2.603 114 I HA 0.348 4.518 4.170 -0.000 0.000 0.300 114 I C -0.056 176.104 176.117 0.072 0.000 1.017 114 I CA -1.963 59.359 61.300 0.035 0.000 1.098 114 I CB 2.012 40.083 38.000 0.119 0.000 1.279 114 I HN 0.359 nan 8.210 nan 0.000 0.437 115 R N 3.652 124.188 120.500 0.060 0.000 2.637 115 R HA 0.084 4.424 4.340 -0.000 0.000 0.331 115 R C -0.717 175.621 176.300 0.064 0.000 1.166 115 R CA -0.100 56.032 56.100 0.053 0.000 0.993 115 R CB -1.421 28.905 30.300 0.043 0.000 1.012 115 R HN 0.468 nan 8.270 nan 0.000 0.461 116 D N 0.879 121.322 120.400 0.071 0.000 2.705 116 D HA -0.247 4.393 4.640 -0.000 0.000 0.240 116 D C -0.646 175.709 176.300 0.090 0.000 1.137 116 D CA 0.657 54.699 54.000 0.070 0.000 0.677 116 D CB -1.238 39.582 40.800 0.034 0.000 1.049 116 D HN 0.621 nan 8.370 nan 0.000 0.427 117 F N 0.463 120.407 119.950 -0.010 0.000 2.553 117 F HA 0.088 4.615 4.527 -0.000 0.000 0.356 117 F C 1.616 177.416 175.800 -0.001 0.000 1.142 117 F CA 0.532 58.526 58.000 -0.010 0.000 1.322 117 F CB 0.529 39.514 39.000 -0.025 0.000 1.126 117 F HN -0.030 nan 8.300 nan 0.000 0.599 118 R N 2.911 122.914 120.500 -0.828 0.000 2.470 118 R HA 0.404 4.744 4.340 -0.000 0.000 0.210 118 R C -0.015 175.933 176.300 -0.587 0.000 0.873 118 R CA 0.083 55.903 56.100 -0.466 0.000 1.015 118 R CB 0.899 31.040 30.300 -0.265 0.000 1.348 118 R HN 0.857 nan 8.270 nan 0.000 0.650 119 G N 1.171 109.236 108.800 -1.225 0.000 2.301 119 G HA2 0.058 4.018 3.960 -0.000 0.000 0.290 119 G HA3 0.058 4.018 3.960 -0.000 0.000 0.290 119 G C -1.180 173.519 174.900 -0.334 0.000 1.669 119 G CA -1.069 43.724 45.100 -0.511 0.000 0.945 119 G HN -0.032 nan 8.290 nan 0.000 0.710 120 L N 2.254 123.451 121.223 -0.044 0.000 2.597 120 L HA 0.076 4.416 4.340 -0.000 0.000 0.271 120 L C 1.385 178.311 176.870 0.094 0.000 1.157 120 L CA -0.328 54.513 54.840 0.002 0.000 0.928 120 L CB 0.314 42.284 42.059 -0.147 0.000 1.216 120 L HN 0.717 nan 8.230 nan 0.000 0.481 121 N N 6.877 125.617 118.700 0.068 0.000 2.315 121 N HA -0.050 4.690 4.740 -0.000 0.000 0.270 121 N C -1.434 174.175 175.510 0.165 0.000 1.329 121 N CA -0.966 52.130 53.050 0.076 0.000 0.860 121 N CB 1.022 39.510 38.487 0.003 0.000 1.095 121 N HN 0.413 nan 8.380 nan 0.000 0.487 122 P HA -0.056 nan 4.420 nan 0.000 0.225 122 P C -0.004 177.484 177.300 0.313 0.000 1.156 122 P CA 1.135 64.471 63.100 0.394 0.000 0.787 122 P CB 0.155 32.048 31.700 0.321 0.000 0.802 123 N N -0.456 118.331 118.700 0.144 0.000 2.494 123 N HA -0.028 4.712 4.740 -0.000 0.000 0.182 123 N C 1.391 176.895 175.510 -0.010 0.000 1.076 123 N CA 0.457 53.564 53.050 0.094 0.000 0.908 123 N CB -0.608 37.906 38.487 0.044 0.000 0.967 123 N HN -0.000 nan 8.380 nan 0.000 0.449 124 S N 0.111 115.697 115.700 -0.189 0.000 2.653 124 S HA 0.038 4.508 4.470 -0.000 0.000 0.233 124 S C -0.047 174.156 174.600 -0.662 0.000 0.970 124 S CA 0.293 58.180 58.200 -0.521 0.000 0.947 124 S CB -0.433 62.227 63.200 -0.899 0.000 0.771 124 S HN 0.235 nan 8.310 nan 0.000 0.538 125 F N 2.549 122.419 119.950 -0.134 0.000 2.438 125 F HA 0.162 4.689 4.527 -0.000 0.000 0.356 125 F C 0.862 176.628 175.800 -0.056 0.000 1.099 125 F CA -1.297 56.672 58.000 -0.052 0.000 1.185 125 F CB 0.563 39.600 39.000 0.061 0.000 1.115 125 F HN 0.070 nan 8.300 nan 0.000 0.526 126 D N 1.525 121.993 120.400 0.113 0.000 2.841 126 D HA 0.159 4.799 4.640 -0.000 0.000 0.244 126 D C 1.562 177.901 176.300 0.066 0.000 1.228 126 D CA 0.405 54.434 54.000 0.048 0.000 0.872 126 D CB -0.296 40.513 40.800 0.016 0.000 1.082 126 D HN 0.760 nan 8.370 nan 0.000 0.457 127 G N -0.019 108.835 108.800 0.089 0.000 2.934 127 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.231 127 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.231 127 G C 0.824 175.750 174.900 0.043 0.000 1.235 127 G CA 0.557 45.690 45.100 0.054 0.000 0.812 127 G HN 0.602 nan 8.290 nan 0.000 0.521 128 R N 0.976 121.506 120.500 0.050 0.000 2.523 128 R HA 0.494 4.833 4.340 -0.000 0.000 0.223 128 R C 1.237 177.584 176.300 0.079 0.000 1.280 128 R CA 0.219 56.345 56.100 0.043 0.000 1.047 128 R CB 0.041 30.361 30.300 0.034 0.000 1.650 128 R HN 0.415 nan 8.270 nan 0.000 0.545 129 G N 1.523 110.368 108.800 0.074 0.000 3.939 129 G HA2 0.197 4.157 3.960 -0.000 0.000 0.268 129 G HA3 0.197 4.157 3.960 -0.000 0.000 0.268 129 G C -0.614 174.381 174.900 0.160 0.000 1.172 129 G CA -0.314 44.850 45.100 0.107 0.000 1.614 129 G HN 0.461 nan 8.290 nan 0.000 0.639 130 N N -0.317 118.507 118.700 0.207 0.000 2.525 130 N HA 0.382 5.122 4.740 -0.000 0.000 0.270 130 N C -2.010 173.632 175.510 0.220 0.000 1.321 130 N CA -0.578 52.583 53.050 0.186 0.000 0.797 130 N CB 2.186 40.730 38.487 0.095 0.000 1.529 130 N HN 0.159 nan 8.380 nan 0.000 0.491 131 Y N 0.257 120.558 120.300 0.001 0.000 2.499 131 Y HA 0.427 4.977 4.550 -0.000 0.000 0.347 131 Y C -1.153 174.679 175.900 -0.112 0.000 0.987 131 Y CA -0.538 57.480 58.100 -0.136 0.000 1.044 131 Y CB 1.649 39.954 38.460 -0.259 0.000 1.245 131 Y HN 0.436 nan 8.280 nan 0.000 0.461 132 N N 6.532 124.985 118.700 -0.412 0.000 2.425 132 N HA 0.551 5.291 4.740 -0.000 0.000 0.289 132 N C -2.002 173.354 175.510 -0.258 0.000 1.074 132 N CA -0.616 52.321 53.050 -0.188 0.000 0.905 132 N CB 2.643 41.031 38.487 -0.165 0.000 1.586 132 N HN 0.691 nan 8.380 nan 0.000 0.490 133 L N -1.994 119.229 121.223 0.001 0.000 2.506 133 L HA 0.874 5.213 4.340 -0.000 0.000 0.257 133 L C -0.352 176.561 176.870 0.071 0.000 0.964 133 L CA -0.980 53.889 54.840 0.048 0.000 0.836 133 L CB 1.990 44.202 42.059 0.255 0.000 1.384 133 L HN 0.460 nan 8.230 nan 0.000 0.410 134 G N 1.944 110.772 108.800 0.047 0.000 2.412 134 G HA2 0.703 4.663 3.960 -0.000 0.000 0.318 134 G HA3 0.703 4.663 3.960 -0.000 0.000 0.318 134 G C -1.193 173.751 174.900 0.074 0.000 1.146 134 G CA -0.599 44.532 45.100 0.051 0.000 0.882 134 G HN 0.415 nan 8.290 nan 0.000 0.501 135 L N 0.676 121.948 121.223 0.082 0.000 2.409 135 L HA 0.576 4.916 4.340 -0.000 0.000 0.262 135 L C 1.052 177.966 176.870 0.073 0.000 0.992 135 L CA -0.836 54.057 54.840 0.089 0.000 0.817 135 L CB 2.160 44.294 42.059 0.125 0.000 1.350 135 L HN 0.459 nan 8.230 nan 0.000 0.411 136 R N 0.570 121.107 120.500 0.062 0.000 2.024 136 R HA 0.229 4.569 4.340 -0.000 0.000 0.216 136 R C -0.360 175.978 176.300 0.062 0.000 1.259 136 R CA 0.363 56.493 56.100 0.051 0.000 1.001 136 R CB 0.116 30.439 30.300 0.038 0.000 0.881 136 R HN 0.627 nan 8.270 nan 0.000 0.459 137 E N 3.078 123.316 120.200 0.064 0.000 2.180 137 E HA -0.018 4.332 4.350 -0.000 0.000 0.283 137 E C 0.810 177.477 176.600 0.111 0.000 1.061 137 E CA -0.156 56.288 56.400 0.073 0.000 0.861 137 E CB 0.818 30.555 29.700 0.061 0.000 1.056 137 E HN 0.186 nan 8.360 nan 0.000 0.407 138 Q N 3.824 123.717 119.800 0.155 0.000 2.403 138 Q HA -0.053 4.287 4.340 -0.000 0.000 0.203 138 Q C 1.152 177.344 176.000 0.319 0.000 0.932 138 Q CA 0.457 56.439 55.803 0.299 0.000 0.945 138 Q CB -0.133 28.757 28.738 0.253 0.000 1.045 138 Q HN 0.570 nan 8.270 nan 0.000 0.511 139 L N -1.255 120.072 121.223 0.172 0.000 2.552 139 L HA 0.155 4.495 4.340 -0.000 0.000 0.227 139 L C 2.038 178.977 176.870 0.115 0.000 1.146 139 L CA 0.754 55.681 54.840 0.145 0.000 0.858 139 L CB -1.145 40.974 42.059 0.100 0.000 0.969 139 L HN 0.211 nan 8.230 nan 0.000 0.451 140 I N -4.139 116.461 120.570 0.050 0.000 3.334 140 I HA 0.074 4.244 4.170 -0.000 0.000 0.282 140 I C 0.358 176.383 176.117 -0.154 0.000 1.313 140 I CA 0.042 61.298 61.300 -0.074 0.000 1.396 140 I CB -0.574 37.331 38.000 -0.158 0.000 1.054 140 I HN -0.033 nan 8.210 nan 0.000 0.495 141 F N 2.521 122.476 119.950 0.009 0.000 2.418 141 F HA 0.308 4.835 4.527 -0.000 0.000 0.341 141 F C -1.017 174.786 175.800 0.004 0.000 1.120 141 F CA -1.876 56.125 58.000 0.002 0.000 1.232 141 F CB 0.102 39.119 39.000 0.029 0.000 1.175 141 F HN -0.229 nan 8.300 nan 0.000 0.569 142 P HA -0.229 nan 4.420 nan 0.000 0.210 142 P C 1.385 178.747 177.300 0.103 0.000 1.185 142 P CA 1.935 65.096 63.100 0.102 0.000 0.924 142 P CB 0.008 31.760 31.700 0.086 0.000 0.786 143 E N -0.315 119.950 120.200 0.108 0.000 2.219 143 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 143 E C 0.740 177.383 176.600 0.073 0.000 0.998 143 E CA 0.850 57.294 56.400 0.073 0.000 0.818 143 E CB -1.052 28.681 29.700 0.055 0.000 0.741 143 E HN 0.216 nan 8.360 nan 0.000 0.477 144 I N 4.224 124.854 120.570 0.101 0.000 2.494 144 I HA -0.009 4.161 4.170 -0.000 0.000 0.289 144 I C 0.896 177.065 176.117 0.088 0.000 1.106 144 I CA 0.238 61.592 61.300 0.090 0.000 1.369 144 I CB -0.171 37.901 38.000 0.120 0.000 1.410 144 I HN 0.007 nan 8.210 nan 0.000 0.523 145 T N 3.688 118.285 114.554 0.072 0.000 2.816 145 T HA 0.159 4.509 4.350 -0.000 0.000 0.282 145 T C 1.003 175.772 174.700 0.115 0.000 0.993 145 T CA -0.266 61.889 62.100 0.092 0.000 0.994 145 T CB 1.363 70.275 68.868 0.073 0.000 1.025 145 T HN 0.490 nan 8.240 nan 0.000 0.529 146 Y N 1.776 122.088 120.300 0.020 0.000 2.109 146 Y HA -0.001 4.549 4.550 -0.000 0.000 0.281 146 Y C 1.283 177.193 175.900 0.017 0.000 1.113 146 Y CA 1.833 59.944 58.100 0.018 0.000 1.098 146 Y CB -0.641 37.828 38.460 0.014 0.000 0.996 146 Y HN 0.802 nan 8.280 nan 0.000 0.485 147 D N 0.277 120.723 120.400 0.077 0.000 2.540 147 D HA 0.157 4.797 4.640 -0.000 0.000 0.237 147 D C 0.379 176.659 176.300 -0.033 0.000 1.181 147 D CA 0.360 54.346 54.000 -0.024 0.000 1.119 147 D CB 0.609 41.457 40.800 0.079 0.000 1.119 147 D HN 0.517 nan 8.370 nan 0.000 0.498 148 M N 1.137 120.686 119.600 -0.085 0.000 1.522 148 M HA 0.023 4.503 4.480 -0.000 0.000 0.220 148 M C -0.974 175.287 176.300 -0.065 0.000 0.919 148 M CA 0.200 55.472 55.300 -0.048 0.000 0.880 148 M CB 0.531 33.122 32.600 -0.014 0.000 1.807 148 M HN 0.065 nan 8.290 nan 0.000 0.688 149 V N 2.244 122.099 119.914 -0.098 0.000 2.529 149 V HA 0.259 4.379 4.120 -0.000 0.000 0.292 149 V C 0.690 176.723 176.094 -0.101 0.000 1.028 149 V CA 0.602 62.849 62.300 -0.088 0.000 1.074 149 V CB 0.184 31.952 31.823 -0.092 0.000 0.958 149 V HN 0.657 nan 8.190 nan 0.000 0.481 150 D N 3.120 123.481 120.400 -0.064 0.000 2.367 150 D HA 0.377 5.017 4.640 -0.000 0.000 0.207 150 D C 0.475 176.746 176.300 -0.047 0.000 1.034 150 D CA 0.789 54.755 54.000 -0.056 0.000 0.861 150 D CB 1.144 41.922 40.800 -0.037 0.000 0.943 150 D HN 1.010 nan 8.370 nan 0.000 0.515 151 A N 0.309 123.103 122.820 -0.042 0.000 2.599 151 A HA 0.420 4.740 4.320 -0.000 0.000 0.294 151 A C -1.320 176.252 177.584 -0.019 0.000 1.055 151 A CA -0.755 51.264 52.037 -0.029 0.000 0.683 151 A CB 0.669 19.657 19.000 -0.020 0.000 1.278 151 A HN 0.120 nan 8.150 nan 0.000 0.412 152 L N 2.935 124.152 121.223 -0.010 0.000 2.415 152 L HA 0.213 4.553 4.340 -0.000 0.000 0.269 152 L C 1.025 177.901 176.870 0.009 0.000 1.244 152 L CA -0.174 54.669 54.840 0.005 0.000 1.113 152 L CB -0.503 41.563 42.059 0.011 0.000 1.352 152 L HN 0.739 nan 8.230 nan 0.000 0.433 153 R N 1.348 121.855 120.500 0.012 0.000 2.389 153 R HA 0.505 4.845 4.340 -0.000 0.000 0.295 153 R C 0.194 176.511 176.300 0.029 0.000 1.075 153 R CA -0.377 55.730 56.100 0.012 0.000 1.005 153 R CB 0.725 31.029 30.300 0.007 0.000 0.987 153 R HN 0.358 nan 8.270 nan 0.000 0.452 154 G N 2.715 111.529 108.800 0.023 0.000 2.521 154 G HA2 0.673 4.633 3.960 -0.000 0.000 0.323 154 G HA3 0.673 4.633 3.960 -0.000 0.000 0.323 154 G C -0.588 174.334 174.900 0.037 0.000 1.211 154 G CA -0.884 44.237 45.100 0.036 0.000 0.979 154 G HN 0.730 nan 8.290 nan 0.000 0.490 155 M N -1.252 118.380 119.600 0.053 0.000 3.196 155 M HA 0.574 5.054 4.480 -0.000 0.000 0.279 155 M C -2.504 173.836 176.300 0.067 0.000 1.173 155 M CA -1.024 54.306 55.300 0.050 0.000 0.820 155 M CB 1.705 34.337 32.600 0.053 0.000 1.621 155 M HN 0.512 nan 8.290 nan 0.000 0.521 156 D N 0.426 120.861 120.400 0.058 0.000 2.990 156 D HA 0.694 5.334 4.640 -0.000 0.000 0.227 156 D C -0.944 175.398 176.300 0.069 0.000 1.249 156 D CA -0.540 53.500 54.000 0.066 0.000 0.891 156 D CB 1.030 41.849 40.800 0.031 0.000 1.647 156 D HN 0.993 nan 8.370 nan 0.000 0.530 157 I N -1.400 119.238 120.570 0.114 0.000 2.783 157 I HA 0.920 5.090 4.170 -0.000 0.000 0.312 157 I C -0.432 175.742 176.117 0.096 0.000 0.988 157 I CA -1.359 60.012 61.300 0.117 0.000 1.182 157 I CB 1.814 39.953 38.000 0.231 0.000 1.368 157 I HN 0.570 nan 8.210 nan 0.000 0.511 158 A N 3.129 125.992 122.820 0.070 0.000 2.455 158 A HA 0.694 5.014 4.320 -0.000 0.000 0.300 158 A C -1.308 176.310 177.584 0.057 0.000 1.040 158 A CA -0.619 51.452 52.037 0.057 0.000 0.697 158 A CB 1.999 21.008 19.000 0.014 0.000 1.265 158 A HN 0.827 nan 8.150 nan 0.000 0.407 159 V N 3.512 123.472 119.914 0.078 0.000 2.524 159 V HA 0.615 4.735 4.120 -0.000 0.000 0.297 159 V C -1.053 175.078 176.094 0.062 0.000 1.035 159 V CA -0.410 61.927 62.300 0.062 0.000 0.867 159 V CB 1.451 33.325 31.823 0.085 0.000 1.004 159 V HN 0.871 nan 8.190 nan 0.000 0.426 160 V N 6.131 126.062 119.914 0.028 0.000 2.546 160 V HA 0.651 4.771 4.120 -0.000 0.000 0.284 160 V C 0.456 176.573 176.094 0.038 0.000 1.050 160 V CA 0.010 62.330 62.300 0.032 0.000 0.981 160 V CB 1.613 33.441 31.823 0.008 0.000 0.990 160 V HN 1.017 nan 8.190 nan 0.000 0.474 161 T N 0.672 115.263 114.554 0.063 0.000 2.912 161 T HA 0.231 4.581 4.350 -0.000 0.000 0.299 161 T C 0.967 175.708 174.700 0.068 0.000 1.052 161 T CA 0.054 62.199 62.100 0.075 0.000 0.996 161 T CB 1.543 70.482 68.868 0.117 0.000 1.070 161 T HN 0.861 nan 8.240 nan 0.000 0.465 162 T N -0.246 114.348 114.554 0.067 0.000 3.118 162 T HA 0.076 4.426 4.350 -0.000 0.000 0.269 162 T C 1.033 175.772 174.700 0.064 0.000 1.166 162 T CA 0.302 62.440 62.100 0.063 0.000 1.073 162 T CB -0.677 68.235 68.868 0.073 0.000 0.884 162 T HN 0.912 nan 8.240 nan 0.000 0.550 163 A N 1.024 123.886 122.820 0.070 0.000 2.561 163 A HA 0.189 4.509 4.320 -0.000 0.000 0.234 163 A C 1.022 178.627 177.584 0.034 0.000 1.055 163 A CA 0.063 52.132 52.037 0.053 0.000 0.756 163 A CB 0.103 19.139 19.000 0.059 0.000 0.986 163 A HN 0.672 nan 8.150 nan 0.000 0.505 164 E N -0.187 120.018 120.200 0.009 0.000 2.490 164 E HA 0.105 4.455 4.350 -0.000 0.000 0.209 164 E C -0.160 176.423 176.600 -0.028 0.000 0.971 164 E CA 0.795 57.195 56.400 0.001 0.000 0.988 164 E CB 0.591 30.296 29.700 0.008 0.000 1.029 164 E HN 0.858 nan 8.360 nan 0.000 0.496 165 T N -1.400 113.116 114.554 -0.063 0.000 2.894 165 T HA 0.072 4.422 4.350 -0.000 0.000 0.309 165 T C 0.402 175.030 174.700 -0.119 0.000 1.208 165 T CA -0.862 61.188 62.100 -0.084 0.000 1.016 165 T CB 1.726 70.525 68.868 -0.116 0.000 1.192 165 T HN -0.098 nan 8.240 nan 0.000 0.491 166 D N 1.158 121.487 120.400 -0.118 0.000 2.144 166 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 166 D C 1.163 177.226 176.300 -0.395 0.000 0.984 166 D CA 1.214 55.066 54.000 -0.246 0.000 0.834 166 D CB -0.005 40.709 40.800 -0.143 0.000 0.955 166 D HN 0.659 nan 8.370 nan 0.000 0.465 167 E N 1.208 121.258 120.200 -0.249 0.000 2.038 167 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 167 E C 2.166 178.645 176.600 -0.202 0.000 1.000 167 E CA 1.390 57.675 56.400 -0.193 0.000 0.803 167 E CB -0.134 29.508 29.700 -0.096 0.000 0.750 167 E HN 0.465 nan 8.360 nan 0.000 0.448 168 E N -0.021 119.985 120.200 -0.323 0.000 2.153 168 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 168 E C 1.988 178.520 176.600 -0.113 0.000 0.988 168 E CA 0.947 57.131 56.400 -0.359 0.000 0.811 168 E CB -0.140 29.335 29.700 -0.376 0.000 0.746 168 E HN 0.281 nan 8.360 nan 0.000 0.466 169 A N 1.500 124.231 122.820 -0.148 0.000 1.898 169 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 169 A C 2.116 179.628 177.584 -0.119 0.000 1.183 169 A CA 1.156 53.159 52.037 -0.056 0.000 0.622 169 A CB -0.268 18.736 19.000 0.006 0.000 0.824 169 A HN 0.008 nan 8.150 nan 0.000 0.444 170 R N 0.577 120.776 120.500 -0.501 0.000 2.094 170 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 170 R C 2.129 178.325 176.300 -0.174 0.000 1.137 170 R CA 2.277 58.062 56.100 -0.525 0.000 0.943 170 R CB -0.968 28.970 30.300 -0.605 0.000 0.850 170 R HN 0.392 nan 8.270 nan 0.000 0.433 171 A N 0.177 122.974 122.820 -0.038 0.000 1.933 171 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 171 A C 2.061 179.739 177.584 0.155 0.000 1.175 171 A CA 1.517 53.609 52.037 0.091 0.000 0.628 171 A CB -0.672 18.498 19.000 0.282 0.000 0.814 171 A HN 0.386 nan 8.150 nan 0.000 0.444 172 L N -0.716 120.616 121.223 0.182 0.000 2.291 172 L HA 0.053 4.393 4.340 -0.000 0.000 0.214 172 L C 1.928 178.994 176.870 0.327 0.000 1.120 172 L CA 1.298 56.281 54.840 0.239 0.000 0.799 172 L CB -0.243 41.954 42.059 0.230 0.000 0.925 172 L HN 0.379 nan 8.230 nan 0.000 0.446 173 L N -1.537 119.915 121.223 0.382 0.000 2.253 173 L HA 0.004 4.344 4.340 -0.000 0.000 0.205 173 L C 2.361 179.683 176.870 0.754 0.000 1.078 173 L CA 0.450 55.642 54.840 0.585 0.000 0.805 173 L CB -0.395 41.931 42.059 0.445 0.000 0.963 173 L HN 0.244 nan 8.230 nan 0.000 0.459 174 E N 0.682 121.254 120.200 0.621 0.000 2.058 174 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 174 E C 2.291 179.081 176.600 0.316 0.000 0.997 174 E CA 1.203 57.905 56.400 0.502 0.000 0.801 174 E CB -0.128 29.671 29.700 0.166 0.000 0.746 174 E HN 0.460 nan 8.360 nan 0.000 0.450 175 L N 0.563 121.930 121.223 0.240 0.000 2.131 175 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 175 L C 2.500 179.469 176.870 0.165 0.000 1.092 175 L CA 0.722 55.656 54.840 0.158 0.000 0.759 175 L CB -0.261 41.865 42.059 0.112 0.000 0.903 175 L HN 0.160 nan 8.230 nan 0.000 0.435 176 L N -0.673 120.700 121.223 0.251 0.000 2.240 176 L HA 0.073 4.413 4.340 -0.000 0.000 0.211 176 L C 0.727 177.666 176.870 0.114 0.000 1.106 176 L CA 0.664 55.639 54.840 0.225 0.000 0.793 176 L CB -0.049 42.228 42.059 0.364 0.000 0.927 176 L HN 0.450 nan 8.230 nan 0.000 0.446 177 G N -0.246 108.637 108.800 0.140 0.000 2.459 177 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.273 177 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.273 177 G C -0.899 173.883 174.900 -0.195 0.000 1.070 177 G CA -0.904 44.196 45.100 -0.000 0.000 1.287 177 G HN -0.035 nan 8.290 nan 0.000 0.642 178 F N 1.245 121.247 119.950 0.086 0.000 2.507 178 F HA 0.515 5.042 4.527 -0.000 0.000 0.328 178 F C -1.983 173.728 175.800 -0.150 0.000 1.136 178 F CA -2.426 55.478 58.000 -0.159 0.000 0.930 178 F CB 3.030 41.758 39.000 -0.453 0.000 1.166 178 F HN 0.018 nan 8.300 nan 0.000 0.436 179 P HA 0.023 nan 4.420 nan 0.000 0.238 179 P C -0.652 176.769 177.300 0.201 0.000 1.729 179 P CA 0.169 63.371 63.100 0.169 0.000 1.055 179 P CB -0.669 31.144 31.700 0.187 0.000 1.980 180 F N 0.758 120.850 119.950 0.235 0.000 2.518 180 F HA 0.096 4.623 4.527 -0.000 0.000 0.359 180 F C 1.729 177.611 175.800 0.136 0.000 1.118 180 F CA -0.144 57.971 58.000 0.192 0.000 1.287 180 F CB 0.462 39.579 39.000 0.196 0.000 1.132 180 F HN 0.017 nan 8.300 nan 0.000 0.587 181 R N 4.917 125.567 120.500 0.250 0.000 2.291 181 R HA 0.061 4.401 4.340 -0.000 0.000 0.333 181 R C 0.204 176.611 176.300 0.179 0.000 1.082 181 R CA -0.585 55.599 56.100 0.141 0.000 0.948 181 R CB 0.138 30.462 30.300 0.041 0.000 1.009 181 R HN 0.558 nan 8.270 nan 0.000 0.460 182 K N 0.000 120.492 120.400 0.154 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.361 56.287 0.123 0.000 0.838 182 K CB 0.000 32.553 32.500 0.089 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543