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 2wqy_1_B DATA FIRST_RESID 8 DATA SEQUENCE TSRIKKFSIY RWDPDKPGDK PRMQTYEVDL NKCGPMVLDA LIKIKNELDS DATA SEQUENCE TLTFRRSCRE GICGSCAMNI AGGNTLACTK KIDPDLSKTT KIYPLPHMYV DATA SEQUENCE VKDLVPDLSN FYAQYKSIEP YLKKKDESKQ GKEQYLQSIE DRQKLDGLYE DATA SEQUENCE CILCACCSTS CPSYWWNGDK YLGPAVLMQA YRWMIDSRDD YTEERLAQLQ DATA SEQUENCE DPFSLYRCHT IMNCTRTCPK GLNPGKAIAE IKKMMATYK 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.706 174.700 0.009 0.000 1.109 8 T CA 0.000 62.105 62.100 0.007 0.000 1.349 8 T CB 0.000 68.872 68.868 0.006 0.000 0.612 9 S N 1.581 117.287 115.700 0.011 0.000 2.632 9 S HA 0.718 5.182 4.470 -0.011 0.000 0.267 9 S C 0.020 174.628 174.600 0.013 0.000 1.276 9 S CA -0.835 57.373 58.200 0.014 0.000 0.998 9 S CB 1.159 64.370 63.200 0.018 0.000 0.953 9 S HN 0.573 nan 8.310 nan 0.000 0.547 10 R N 1.035 121.545 120.500 0.017 0.000 2.415 10 R HA 0.359 4.692 4.340 -0.011 0.000 0.292 10 R C -1.048 175.264 176.300 0.019 0.000 1.295 10 R CA -0.498 55.610 56.100 0.013 0.000 1.137 10 R CB 0.696 31.003 30.300 0.012 0.000 1.135 10 R HN 0.560 nan 8.270 nan 0.000 0.560 11 I N 3.166 123.745 120.570 0.015 0.000 2.436 11 I HA 0.104 4.267 4.170 -0.011 0.000 0.289 11 I C 0.428 176.544 176.117 -0.002 0.000 1.083 11 I CA -0.199 61.114 61.300 0.021 0.000 1.372 11 I CB 0.456 38.468 38.000 0.021 0.000 1.408 11 I HN 0.236 nan 8.210 nan 0.000 0.516 12 K N 7.232 127.634 120.400 0.003 0.000 2.164 12 K HA 0.458 4.772 4.320 -0.011 0.000 0.258 12 K C -0.730 175.796 176.600 -0.124 0.000 0.951 12 K CA -0.563 55.662 56.287 -0.103 0.000 0.844 12 K CB 1.341 33.763 32.500 -0.131 0.000 1.099 12 K HN 0.369 nan 8.250 nan 0.000 0.435 13 K N 3.366 123.619 120.400 -0.245 0.000 2.182 13 K HA 0.412 4.725 4.320 -0.011 0.000 0.262 13 K C -1.015 175.370 176.600 -0.359 0.000 0.957 13 K CA -0.605 55.589 56.287 -0.155 0.000 0.842 13 K CB 1.045 33.497 32.500 -0.081 0.000 1.099 13 K HN 0.390 nan 8.250 nan 0.000 0.438 14 F N 0.348 120.339 119.950 0.068 0.000 2.529 14 F HA 0.224 4.744 4.527 -0.011 0.000 0.320 14 F C 0.383 176.236 175.800 0.088 0.000 1.118 14 F CA -0.767 57.277 58.000 0.072 0.000 0.915 14 F CB 2.259 41.308 39.000 0.081 0.000 1.161 14 F HN 0.298 nan 8.300 nan 0.000 0.445 15 S N 4.921 120.735 115.700 0.191 0.000 2.474 15 S HA 0.744 5.208 4.470 -0.011 0.000 0.321 15 S C -0.832 173.807 174.600 0.065 0.000 1.080 15 S CA -0.392 57.860 58.200 0.087 0.000 1.106 15 S CB 0.002 63.215 63.200 0.022 0.000 0.984 15 S HN 0.503 nan 8.310 nan 0.000 0.464 16 I N 4.803 125.431 120.570 0.096 0.000 2.433 16 I HA 0.324 4.487 4.170 -0.011 0.000 0.292 16 I C -0.512 175.631 176.117 0.043 0.000 1.001 16 I CA -1.128 60.218 61.300 0.077 0.000 1.119 16 I CB 1.516 39.643 38.000 0.213 0.000 1.289 16 I HN 0.650 nan 8.210 nan 0.000 0.438 17 Y N 6.722 126.916 120.300 -0.175 0.000 2.620 17 Y HA 0.170 4.713 4.550 -0.011 0.000 0.330 17 Y C -0.161 175.769 175.900 0.050 0.000 1.186 17 Y CA 0.357 58.395 58.100 -0.103 0.000 1.467 17 Y CB 0.316 38.706 38.460 -0.117 0.000 1.262 17 Y HN 0.444 nan 8.280 nan 0.000 0.550 18 R N 5.202 125.532 120.500 -0.283 0.000 2.686 18 R HA 0.319 4.652 4.340 -0.011 0.000 0.283 18 R C -2.167 174.045 176.300 -0.147 0.000 0.978 18 R CA -0.972 55.067 56.100 -0.102 0.000 0.897 18 R CB 1.799 32.076 30.300 -0.037 0.000 1.192 18 R HN 0.917 nan 8.270 nan 0.000 0.457 19 W N 2.410 123.626 121.300 -0.139 0.000 3.775 19 W HA 0.187 4.841 4.660 -0.010 0.000 0.315 19 W C -1.628 174.892 176.519 0.003 0.000 1.169 19 W CA -0.502 56.791 57.345 -0.086 0.000 1.266 19 W CB 1.224 30.661 29.460 -0.037 0.000 1.269 19 W HN 0.400 nan 8.180 nan 0.000 0.471 20 D N 7.824 127.673 120.400 -0.917 0.000 2.392 20 D HA 0.357 4.991 4.640 -0.011 0.000 0.228 20 D C -1.104 174.465 176.300 -1.219 0.000 1.074 20 D CA -2.259 51.274 54.000 -0.777 0.000 0.838 20 D CB 2.538 43.085 40.800 -0.422 0.000 1.067 20 D HN 0.151 nan 8.370 nan 0.000 0.511 21 P HA -0.114 nan 4.420 nan 0.000 0.219 21 P C 0.432 177.498 177.300 -0.391 0.000 1.146 21 P CA 0.796 63.414 63.100 -0.804 0.000 0.808 21 P CB 0.578 32.119 31.700 -0.265 0.000 0.779 22 D N -0.014 120.201 120.400 -0.308 0.000 2.363 22 D HA 0.002 4.635 4.640 -0.011 0.000 0.220 22 D C 0.599 176.798 176.300 -0.168 0.000 0.994 22 D CA 0.820 54.712 54.000 -0.179 0.000 0.890 22 D CB 0.100 40.821 40.800 -0.131 0.000 0.906 22 D HN 0.349 nan 8.370 nan 0.000 0.530 23 K N 0.768 121.022 120.400 -0.244 0.000 3.253 23 K HA 0.141 4.455 4.320 -0.011 0.000 0.174 23 K C -1.903 174.589 176.600 -0.180 0.000 1.071 23 K CA -1.038 55.149 56.287 -0.166 0.000 0.836 23 K CB 2.144 34.551 32.500 -0.155 0.000 0.922 23 K HN -0.127 nan 8.250 nan 0.000 0.565 24 P HA -0.269 nan 4.420 nan 0.000 0.218 24 P C 1.421 178.858 177.300 0.229 0.000 1.154 24 P CA 1.798 64.959 63.100 0.102 0.000 0.872 24 P CB 0.210 32.015 31.700 0.176 0.000 0.790 25 G N 0.078 108.946 108.800 0.113 0.000 2.450 25 G HA2 -0.172 3.782 3.960 -0.011 0.000 0.220 25 G HA3 -0.172 3.782 3.960 -0.011 0.000 0.220 25 G C 0.422 175.392 174.900 0.117 0.000 1.130 25 G CA 0.406 45.572 45.100 0.109 0.000 0.760 25 G HN 0.258 nan 8.290 nan 0.000 0.557 26 D N 1.565 122.016 120.400 0.084 0.000 2.358 26 D HA 0.201 4.834 4.640 -0.011 0.000 0.258 26 D C 0.495 176.910 176.300 0.192 0.000 1.223 26 D CA 0.198 54.244 54.000 0.077 0.000 0.886 26 D CB 0.909 41.709 40.800 -0.000 0.000 1.120 26 D HN -0.025 nan 8.370 nan 0.000 0.482 27 K N 2.794 123.285 120.400 0.151 0.000 2.380 27 K HA 0.184 4.497 4.320 -0.011 0.000 0.267 27 K C -2.183 174.507 176.600 0.150 0.000 0.990 27 K CA -1.542 54.839 56.287 0.157 0.000 0.946 27 K CB -0.358 32.184 32.500 0.070 0.000 0.937 27 K HN 0.160 nan 8.250 nan 0.000 0.491 28 P HA -0.013 nan 4.420 nan 0.000 0.264 28 P C -0.261 176.960 177.300 -0.131 0.000 1.183 28 P CA 0.417 63.456 63.100 -0.102 0.000 0.763 28 P CB 0.447 32.019 31.700 -0.213 0.000 0.807 29 R N 1.686 122.059 120.500 -0.212 0.000 2.795 29 R HA 0.762 5.095 4.340 -0.011 0.000 0.268 29 R C -1.118 175.096 176.300 -0.143 0.000 1.041 29 R CA -1.036 54.996 56.100 -0.114 0.000 0.927 29 R CB 0.949 31.210 30.300 -0.066 0.000 1.235 29 R HN 0.121 nan 8.270 nan 0.000 0.463 30 M N 1.325 120.880 119.600 -0.074 0.000 2.364 30 M HA 0.367 4.841 4.480 -0.011 0.000 0.334 30 M C -0.803 175.449 176.300 -0.081 0.000 1.107 30 M CA -0.445 54.813 55.300 -0.071 0.000 0.988 30 M CB 1.550 34.123 32.600 -0.044 0.000 1.673 30 M HN 0.698 nan 8.290 nan 0.000 0.441 31 Q N 1.006 120.751 119.800 -0.091 0.000 2.340 31 Q HA 0.523 4.856 4.340 -0.011 0.000 0.268 31 Q C -1.197 174.629 176.000 -0.289 0.000 1.031 31 Q CA -0.340 55.333 55.803 -0.216 0.000 0.804 31 Q CB 1.877 30.446 28.738 -0.281 0.000 1.286 31 Q HN 0.714 nan 8.270 nan 0.000 0.448 32 T N 3.376 117.734 114.554 -0.327 0.000 2.845 32 T HA 0.455 4.799 4.350 -0.011 0.000 0.288 32 T C -1.239 173.247 174.700 -0.356 0.000 0.980 32 T CA -0.036 61.941 62.100 -0.204 0.000 1.071 32 T CB 0.301 69.109 68.868 -0.100 0.000 0.941 32 T HN 0.369 nan 8.240 nan 0.000 0.487 33 Y N 0.612 120.968 120.300 0.093 0.000 2.477 33 Y HA 0.402 4.945 4.550 -0.011 0.000 0.347 33 Y C 0.414 176.395 175.900 0.135 0.000 0.981 33 Y CA -1.126 57.033 58.100 0.099 0.000 1.033 33 Y CB 1.778 40.296 38.460 0.097 0.000 1.245 33 Y HN 0.558 nan 8.280 nan 0.000 0.455 34 E N 2.342 122.693 120.200 0.252 0.000 2.133 34 E HA 0.565 4.909 4.350 -0.011 0.000 0.274 34 E C -1.357 175.355 176.600 0.186 0.000 0.930 34 E CA -0.707 55.800 56.400 0.178 0.000 0.770 34 E CB 2.126 31.884 29.700 0.097 0.000 1.104 34 E HN 0.257 nan 8.360 nan 0.000 0.403 35 V N 2.774 122.814 119.914 0.210 0.000 2.540 35 V HA 0.106 4.220 4.120 -0.011 0.000 0.302 35 V C -0.477 175.694 176.094 0.128 0.000 1.035 35 V CA -0.915 61.493 62.300 0.180 0.000 0.873 35 V CB 1.973 33.954 31.823 0.263 0.000 0.992 35 V HN 0.632 nan 8.190 nan 0.000 0.428 36 D N 3.953 124.403 120.400 0.084 0.000 2.352 36 D HA 0.231 4.865 4.640 -0.011 0.000 0.245 36 D C 1.083 177.418 176.300 0.060 0.000 1.224 36 D CA -0.062 53.974 54.000 0.060 0.000 0.879 36 D CB 1.050 41.875 40.800 0.042 0.000 1.057 36 D HN 0.453 nan 8.370 nan 0.000 0.491 37 L N 3.163 124.424 121.223 0.062 0.000 2.349 37 L HA -0.129 4.205 4.340 -0.011 0.000 0.220 37 L C 1.534 178.427 176.870 0.038 0.000 1.130 37 L CA 0.504 55.379 54.840 0.059 0.000 0.791 37 L CB -0.351 41.741 42.059 0.054 0.000 0.918 37 L HN 0.411 nan 8.230 nan 0.000 0.444 38 N N 0.624 119.341 118.700 0.030 0.000 2.494 38 N HA -0.062 4.672 4.740 -0.011 0.000 0.182 38 N C 0.742 176.264 175.510 0.019 0.000 1.076 38 N CA 0.881 53.944 53.050 0.021 0.000 0.908 38 N CB 0.189 38.687 38.487 0.018 0.000 0.967 38 N HN 0.431 nan 8.380 nan 0.000 0.449 39 K N -0.271 120.143 120.400 0.023 0.000 2.758 39 K HA 0.234 4.547 4.320 -0.011 0.000 0.208 39 K C -0.817 175.792 176.600 0.015 0.000 1.091 39 K CA -0.164 56.133 56.287 0.017 0.000 1.059 39 K CB 0.819 33.329 32.500 0.017 0.000 0.801 39 K HN -0.044 nan 8.250 nan 0.000 0.470 40 C N -0.302 119.009 119.300 0.018 0.000 2.888 40 C HA 0.655 5.108 4.460 -0.011 0.000 0.308 40 C C 0.806 175.801 174.990 0.009 0.000 1.213 40 C CA -0.498 58.526 59.018 0.011 0.000 1.461 40 C CB 0.809 28.562 27.740 0.022 0.000 1.934 40 C HN 0.689 nan 8.230 nan 0.000 0.474 41 G N 3.748 112.547 108.800 -0.002 0.000 2.716 41 G HA2 0.361 4.314 3.960 -0.011 0.000 0.251 41 G HA3 0.361 4.314 3.960 -0.011 0.000 0.251 41 G C -1.257 173.646 174.900 0.006 0.000 1.224 41 G CA -0.187 44.912 45.100 -0.001 0.000 0.891 41 G HN 0.694 nan 8.290 nan 0.000 0.561 42 P HA 0.043 nan 4.420 nan 0.000 0.231 42 P C 0.363 177.673 177.300 0.016 0.000 1.168 42 P CA 0.756 63.865 63.100 0.016 0.000 0.779 42 P CB 0.323 32.030 31.700 0.012 0.000 0.844 43 M N -0.708 118.890 119.600 -0.003 0.000 2.409 43 M HA 0.128 4.601 4.480 -0.011 0.000 0.329 43 M C 1.678 177.953 176.300 -0.042 0.000 1.180 43 M CA -0.900 54.392 55.300 -0.013 0.000 1.053 43 M CB 1.242 33.827 32.600 -0.025 0.000 1.586 43 M HN -0.342 nan 8.290 nan 0.000 0.461 44 V N 1.872 121.760 119.914 -0.043 0.000 2.380 44 V HA -0.262 3.852 4.120 -0.011 0.000 0.251 44 V C 2.140 178.088 176.094 -0.243 0.000 1.063 44 V CA 1.571 63.801 62.300 -0.117 0.000 1.055 44 V CB -0.781 31.003 31.823 -0.065 0.000 0.657 44 V HN 0.776 nan 8.190 nan 0.000 0.455 45 L N 0.364 121.472 121.223 -0.192 0.000 2.079 45 L HA -0.176 4.157 4.340 -0.011 0.000 0.210 45 L C 2.099 178.841 176.870 -0.214 0.000 1.081 45 L CA 1.978 56.674 54.840 -0.240 0.000 0.752 45 L CB -0.943 41.037 42.059 -0.132 0.000 0.896 45 L HN 0.336 nan 8.230 nan 0.000 0.433 46 D N -0.049 120.266 120.400 -0.143 0.000 2.104 46 D HA -0.192 4.441 4.640 -0.011 0.000 0.194 46 D C 2.166 178.371 176.300 -0.158 0.000 0.994 46 D CA 1.645 55.581 54.000 -0.106 0.000 0.830 46 D CB -0.173 40.590 40.800 -0.060 0.000 0.959 46 D HN 0.504 nan 8.370 nan 0.000 0.452 47 A N 0.900 123.579 122.820 -0.236 0.000 1.902 47 A HA -0.125 4.188 4.320 -0.011 0.000 0.217 47 A C 2.462 179.784 177.584 -0.436 0.000 1.181 47 A CA 0.887 52.711 52.037 -0.355 0.000 0.623 47 A CB -0.775 17.834 19.000 -0.651 0.000 0.818 47 A HN 0.185 nan 8.150 nan 0.000 0.443 48 L N -0.705 120.207 121.223 -0.518 0.000 2.017 48 L HA -0.179 4.155 4.340 -0.011 0.000 0.208 48 L C 2.480 179.166 176.870 -0.307 0.000 1.073 48 L CA 1.378 55.849 54.840 -0.615 0.000 0.745 48 L CB -0.487 40.922 42.059 -1.083 0.000 0.894 48 L HN 0.379 nan 8.230 nan 0.000 0.432 49 I N -0.289 120.190 120.570 -0.152 0.000 2.315 49 I HA -0.283 3.881 4.170 -0.011 0.000 0.248 49 I C 2.660 178.779 176.117 0.003 0.000 1.117 49 I CA 1.126 62.476 61.300 0.083 0.000 1.404 49 I CB -0.245 37.799 38.000 0.073 0.000 1.071 49 I HN 0.242 nan 8.210 nan 0.000 0.419 50 K N 1.624 121.982 120.400 -0.069 0.000 2.057 50 K HA -0.160 4.154 4.320 -0.011 0.000 0.207 50 K C 2.114 178.670 176.600 -0.073 0.000 1.049 50 K CA 1.413 57.664 56.287 -0.059 0.000 0.931 50 K CB -0.034 32.426 32.500 -0.067 0.000 0.714 50 K HN 0.223 nan 8.250 nan 0.000 0.440 51 I N 1.166 121.648 120.570 -0.146 0.000 2.142 51 I HA -0.286 3.878 4.170 -0.011 0.000 0.240 51 I C 2.610 178.652 176.117 -0.126 0.000 1.078 51 I CA 1.318 62.497 61.300 -0.201 0.000 1.343 51 I CB -0.253 37.470 38.000 -0.462 0.000 1.046 51 I HN 0.211 nan 8.210 nan 0.000 0.405 52 K N 0.813 121.181 120.400 -0.053 0.000 2.097 52 K HA -0.192 4.121 4.320 -0.011 0.000 0.206 52 K C 1.764 178.360 176.600 -0.007 0.000 1.049 52 K CA 1.555 57.844 56.287 0.003 0.000 0.933 52 K CB -0.003 32.554 32.500 0.095 0.000 0.717 52 K HN 0.275 nan 8.250 nan 0.000 0.442 53 N N 0.636 119.334 118.700 -0.003 0.000 2.354 53 N HA -0.075 4.659 4.740 -0.011 0.000 0.179 53 N C 0.595 176.102 175.510 -0.004 0.000 1.021 53 N CA 1.018 54.065 53.050 -0.005 0.000 0.887 53 N CB 0.342 38.828 38.487 -0.001 0.000 0.974 53 N HN 0.386 nan 8.380 nan 0.000 0.437 54 E N -1.061 119.135 120.200 -0.006 0.000 2.508 54 E HA 0.266 4.609 4.350 -0.011 0.000 0.217 54 E C 1.142 177.753 176.600 0.018 0.000 0.896 54 E CA 0.044 56.447 56.400 0.005 0.000 1.118 54 E CB 0.857 30.561 29.700 0.006 0.000 1.133 54 E HN 0.124 nan 8.360 nan 0.000 0.526 55 L N -0.058 121.175 121.223 0.016 0.000 2.730 55 L HA 0.300 4.634 4.340 -0.011 0.000 0.236 55 L C 0.017 176.938 176.870 0.086 0.000 1.061 55 L CA 0.136 55.013 54.840 0.061 0.000 0.898 55 L CB 0.901 43.020 42.059 0.101 0.000 1.270 55 L HN -0.056 nan 8.230 nan 0.000 0.500 56 D N -0.391 120.036 120.400 0.045 0.000 2.318 56 D HA 0.065 4.699 4.640 -0.011 0.000 0.233 56 D C 0.515 176.826 176.300 0.019 0.000 1.348 56 D CA 0.005 54.048 54.000 0.071 0.000 0.983 56 D CB 1.129 42.044 40.800 0.192 0.000 1.416 56 D HN 0.006 nan 8.370 nan 0.000 0.558 57 S N 0.953 116.658 115.700 0.009 0.000 2.607 57 S HA -0.087 4.376 4.470 -0.011 0.000 0.224 57 S C 1.654 176.240 174.600 -0.023 0.000 0.969 57 S CA 0.974 59.166 58.200 -0.014 0.000 0.927 57 S CB -0.372 62.817 63.200 -0.019 0.000 0.772 57 S HN 0.510 nan 8.310 nan 0.000 0.533 58 T N -0.421 114.132 114.554 -0.001 0.000 3.067 58 T HA 0.205 4.549 4.350 -0.011 0.000 0.261 58 T C 0.577 175.280 174.700 0.005 0.000 1.110 58 T CA -0.340 61.756 62.100 -0.007 0.000 1.113 58 T CB -0.640 68.231 68.868 0.004 0.000 0.917 58 T HN 0.308 nan 8.240 nan 0.000 0.499 59 L N 3.361 124.604 121.223 0.034 0.000 2.559 59 L HA 0.316 4.649 4.340 -0.011 0.000 0.274 59 L C -0.516 176.381 176.870 0.044 0.000 1.205 59 L CA 0.829 55.718 54.840 0.082 0.000 0.907 59 L CB 0.072 42.172 42.059 0.068 0.000 1.153 59 L HN 0.168 nan 8.230 nan 0.000 0.490 60 T N 6.840 121.440 114.554 0.076 0.000 2.824 60 T HA 0.754 5.098 4.350 -0.011 0.000 0.282 60 T C -0.883 173.871 174.700 0.090 0.000 0.993 60 T CA -0.108 61.954 62.100 -0.063 0.000 0.967 60 T CB 0.797 69.640 68.868 -0.042 0.000 0.960 60 T HN 0.460 nan 8.240 nan 0.000 0.441 61 F N -0.675 119.277 119.950 0.004 0.000 2.713 61 F HA 0.688 5.209 4.527 -0.011 0.000 0.311 61 F C -0.780 175.023 175.800 0.004 0.000 1.141 61 F CA -1.622 56.382 58.000 0.007 0.000 0.939 61 F CB 1.192 40.183 39.000 -0.014 0.000 1.325 61 F HN 0.236 nan 8.300 nan 0.000 0.453 62 R N 1.745 122.367 120.500 0.204 0.000 2.457 62 R HA 0.794 5.128 4.340 -0.011 0.000 0.284 62 R C -0.616 175.809 176.300 0.208 0.000 1.024 62 R CA -1.006 55.166 56.100 0.119 0.000 1.025 62 R CB 1.425 31.782 30.300 0.096 0.000 1.063 62 R HN 0.872 nan 8.270 nan 0.000 0.493 63 R N -0.159 120.421 120.500 0.133 0.000 2.753 63 R HA 0.242 4.575 4.340 -0.011 0.000 0.272 63 R C -1.263 175.082 176.300 0.075 0.000 1.034 63 R CA -0.612 55.570 56.100 0.136 0.000 0.869 63 R CB 1.047 31.486 30.300 0.232 0.000 1.264 63 R HN 0.677 nan 8.270 nan 0.000 0.481 64 S N -0.280 115.455 115.700 0.058 0.000 4.428 64 S HA -0.008 4.455 4.470 -0.011 0.000 0.199 64 S C 1.330 175.948 174.600 0.031 0.000 1.156 64 S CA 0.594 58.816 58.200 0.037 0.000 1.134 64 S CB -0.701 62.517 63.200 0.030 0.000 1.531 64 S HN 0.873 nan 8.310 nan 0.000 0.551 65 C N 3.850 123.167 119.300 0.028 0.000 2.514 65 C HA 0.350 4.804 4.460 -0.011 0.000 0.271 65 C C 1.787 176.787 174.990 0.017 0.000 1.399 65 C CA 1.022 60.052 59.018 0.020 0.000 1.765 65 C CB -1.423 26.328 27.740 0.018 0.000 1.893 65 C HN 0.808 nan 8.230 nan 0.000 0.531 66 R N 0.621 121.133 120.500 0.019 0.000 4.024 66 R HA -0.236 4.097 4.340 -0.011 0.000 0.372 66 R C 0.661 176.964 176.300 0.004 0.000 1.192 66 R CA 1.994 58.100 56.100 0.010 0.000 1.183 66 R CB -3.599 26.707 30.300 0.010 0.000 1.672 66 R HN 1.019 nan 8.270 nan 0.000 0.571 67 E N 0.347 120.550 120.200 0.005 0.000 2.734 67 E HA 0.304 4.647 4.350 -0.011 0.000 0.211 67 E C 1.001 177.601 176.600 -0.001 0.000 0.991 67 E CA -0.053 56.348 56.400 0.002 0.000 1.065 67 E CB 0.537 30.239 29.700 0.003 0.000 1.047 67 E HN 1.116 nan 8.360 nan 0.000 0.470 68 G N 1.839 110.638 108.800 -0.001 0.000 2.198 68 G HA2 -0.298 3.655 3.960 -0.011 0.000 0.260 68 G HA3 -0.298 3.655 3.960 -0.011 0.000 0.260 68 G C 0.478 175.375 174.900 -0.005 0.000 1.025 68 G CA 0.661 45.758 45.100 -0.005 0.000 0.769 68 G HN 0.458 nan 8.290 nan 0.000 0.507 69 I N -0.378 120.193 120.570 0.001 0.000 4.032 69 I HA 0.186 4.350 4.170 -0.011 0.000 0.313 69 I C 2.502 178.624 176.117 0.008 0.000 1.272 69 I CA 1.123 62.423 61.300 0.001 0.000 1.307 69 I CB -0.037 37.966 38.000 0.005 0.000 1.155 69 I HN 0.638 nan 8.210 nan 0.000 0.431 70 C N 0.348 119.657 119.300 0.015 0.000 2.485 70 C HA 0.525 4.979 4.460 -0.011 0.000 0.277 70 C C 2.129 177.137 174.990 0.029 0.000 1.376 70 C CA 0.406 59.438 59.018 0.023 0.000 1.759 70 C CB -0.798 26.958 27.740 0.026 0.000 1.970 70 C HN 0.745 nan 8.230 nan 0.000 0.509 71 G N 0.561 109.375 108.800 0.022 0.000 2.195 71 G HA2 -0.304 3.649 3.960 -0.011 0.000 0.246 71 G HA3 -0.304 3.649 3.960 -0.011 0.000 0.246 71 G C 1.051 175.969 174.900 0.030 0.000 0.984 71 G CA 0.753 45.867 45.100 0.022 0.000 0.633 71 G HN 0.587 nan 8.290 nan 0.000 0.525 72 S N -0.176 115.549 115.700 0.042 0.000 2.359 72 S HA -0.189 4.275 4.470 -0.011 0.000 0.224 72 S C 2.459 177.092 174.600 0.054 0.000 1.035 72 S CA 1.944 60.178 58.200 0.056 0.000 1.018 72 S CB -0.578 62.660 63.200 0.062 0.000 0.876 72 S HN 1.575 nan 8.310 nan 0.000 0.448 73 C N 2.303 121.630 119.300 0.046 0.000 2.449 73 C HA 0.741 5.194 4.460 -0.011 0.000 0.322 73 C C 1.057 176.053 174.990 0.010 0.000 1.309 73 C CA -1.561 57.483 59.018 0.044 0.000 1.657 73 C CB -2.378 25.380 27.740 0.030 0.000 1.718 73 C HN 0.409 nan 8.230 nan 0.000 0.596 74 A N 2.062 124.879 122.820 -0.005 0.000 2.546 74 A HA 0.547 4.860 4.320 -0.011 0.000 0.243 74 A C 0.080 177.651 177.584 -0.022 0.000 1.063 74 A CA 0.938 52.958 52.037 -0.028 0.000 0.757 74 A CB -0.115 18.847 19.000 -0.064 0.000 0.991 74 A HN 1.043 nan 8.150 nan 0.000 0.503 75 M N 1.145 120.734 119.600 -0.018 0.000 3.147 75 M HA 0.404 4.878 4.480 -0.011 0.000 0.276 75 M C -1.115 175.192 176.300 0.012 0.000 1.211 75 M CA -0.871 54.426 55.300 -0.004 0.000 0.820 75 M CB 1.540 34.142 32.600 0.003 0.000 1.621 75 M HN 0.504 nan 8.290 nan 0.000 0.507 76 N N 1.411 120.136 118.700 0.042 0.000 2.457 76 N HA 0.555 5.288 4.740 -0.011 0.000 0.250 76 N C -2.017 173.561 175.510 0.113 0.000 0.982 76 N CA -0.186 52.907 53.050 0.071 0.000 0.941 76 N CB 0.764 39.294 38.487 0.071 0.000 1.120 76 N HN 0.667 nan 8.380 nan 0.000 0.505 77 I N 2.618 123.239 120.570 0.085 0.000 2.389 77 I HA 0.279 4.442 4.170 -0.011 0.000 0.288 77 I C 0.733 176.906 176.117 0.093 0.000 0.999 77 I CA -0.639 60.718 61.300 0.096 0.000 1.129 77 I CB 1.721 39.760 38.000 0.066 0.000 1.288 77 I HN 0.639 nan 8.210 nan 0.000 0.444 78 A N 4.749 127.638 122.820 0.115 0.000 2.791 78 A HA -0.087 4.227 4.320 -0.011 0.000 0.292 78 A C 1.448 179.078 177.584 0.077 0.000 1.487 78 A CA 1.018 53.109 52.037 0.091 0.000 0.760 78 A CB -1.883 17.154 19.000 0.062 0.000 1.031 78 A HN 1.839 nan 8.150 nan 0.000 0.503 79 G N -3.008 105.845 108.800 0.089 0.000 2.253 79 G HA2 0.172 4.126 3.960 -0.011 0.000 0.251 79 G HA3 0.172 4.126 3.960 -0.011 0.000 0.251 79 G C 1.426 176.355 174.900 0.049 0.000 0.998 79 G CA 1.033 46.166 45.100 0.055 0.000 0.621 79 G HN 2.677 nan 8.290 nan 0.000 0.524 80 G N -0.285 108.545 108.800 0.050 0.000 2.448 80 G HA2 0.557 4.511 3.960 -0.011 0.000 0.324 80 G HA3 0.557 4.511 3.960 -0.011 0.000 0.324 80 G C -0.604 174.317 174.900 0.034 0.000 1.203 80 G CA -0.576 44.547 45.100 0.039 0.000 0.954 80 G HN 0.218 nan 8.290 nan 0.000 0.480 81 N N 0.556 119.271 118.700 0.025 0.000 2.497 81 N HA 0.550 5.284 4.740 -0.011 0.000 0.271 81 N C 0.173 175.681 175.510 -0.003 0.000 1.142 81 N CA 0.195 53.251 53.050 0.010 0.000 0.965 81 N CB 1.664 40.151 38.487 0.000 0.000 1.077 81 N HN 0.553 nan 8.380 nan 0.000 0.462 82 T N 0.334 114.884 114.554 -0.007 0.000 2.677 82 T HA 0.409 4.752 4.350 -0.011 0.000 0.305 82 T C -1.579 173.111 174.700 -0.017 0.000 1.569 82 T CA -0.692 61.401 62.100 -0.012 0.000 0.984 82 T CB 0.248 69.115 68.868 -0.002 0.000 1.629 82 T HN 0.221 nan 8.240 nan 0.000 0.494 83 L N 2.569 123.781 121.223 -0.018 0.000 2.265 83 L HA 0.552 4.886 4.340 -0.011 0.000 0.288 83 L C 1.776 178.632 176.870 -0.024 0.000 1.058 83 L CA -0.583 54.245 54.840 -0.020 0.000 0.809 83 L CB 1.235 43.284 42.059 -0.017 0.000 1.179 83 L HN 0.923 nan 8.230 nan 0.000 0.429 84 A N 2.494 125.292 122.820 -0.038 0.000 1.972 84 A HA -0.187 4.127 4.320 -0.011 0.000 0.219 84 A C 2.154 179.703 177.584 -0.059 0.000 1.169 84 A CA 1.785 53.784 52.037 -0.064 0.000 0.635 84 A CB -0.790 18.134 19.000 -0.126 0.000 0.810 84 A HN 1.008 nan 8.150 nan 0.000 0.446 85 C N -1.830 117.445 119.300 -0.041 0.000 2.472 85 C HA 0.102 4.555 4.460 -0.011 0.000 0.278 85 C C 2.103 177.080 174.990 -0.021 0.000 1.447 85 C CA 1.207 60.206 59.018 -0.031 0.000 1.773 85 C CB -1.706 26.026 27.740 -0.014 0.000 1.793 85 C HN 0.683 nan 8.230 nan 0.000 0.544 86 T N -3.850 110.694 114.554 -0.017 0.000 3.091 86 T HA 0.227 4.570 4.350 -0.011 0.000 0.277 86 T C 0.009 174.705 174.700 -0.007 0.000 0.996 86 T CA -0.100 61.994 62.100 -0.011 0.000 0.897 86 T CB -0.147 68.715 68.868 -0.010 0.000 1.109 86 T HN 0.318 nan 8.240 nan 0.000 0.534 87 K N 3.111 123.506 120.400 -0.008 0.000 2.263 87 K HA 0.321 4.634 4.320 -0.011 0.000 0.282 87 K C -0.106 176.503 176.600 0.014 0.000 1.089 87 K CA -0.553 55.736 56.287 0.003 0.000 0.907 87 K CB 0.376 32.879 32.500 0.005 0.000 1.148 87 K HN -0.056 nan 8.250 nan 0.000 0.470 88 K N 4.207 124.618 120.400 0.017 0.000 2.489 88 K HA 0.027 4.341 4.320 -0.011 0.000 0.278 88 K C 0.345 176.974 176.600 0.048 0.000 1.000 88 K CA 0.116 56.418 56.287 0.026 0.000 1.012 88 K CB 0.279 32.791 32.500 0.020 0.000 0.903 88 K HN 0.659 nan 8.250 nan 0.000 0.485 89 I N 1.942 122.554 120.570 0.070 0.000 2.692 89 I HA -0.129 4.034 4.170 -0.011 0.000 0.284 89 I C 0.929 177.083 176.117 0.062 0.000 1.159 89 I CA 0.038 61.412 61.300 0.122 0.000 1.423 89 I CB 0.361 38.471 38.000 0.183 0.000 1.380 89 I HN 0.439 nan 8.210 nan 0.000 0.580 90 D N 8.640 129.060 120.400 0.033 0.000 2.336 90 D HA 0.123 4.757 4.640 -0.011 0.000 0.249 90 D C -1.537 174.747 176.300 -0.027 0.000 1.213 90 D CA -2.243 51.754 54.000 -0.005 0.000 0.870 90 D CB 1.065 41.852 40.800 -0.022 0.000 1.076 90 D HN 0.226 nan 8.370 nan 0.000 0.483 91 P HA -0.037 nan 4.420 nan 0.000 0.239 91 P C 0.021 177.304 177.300 -0.028 0.000 1.184 91 P CA 0.009 63.100 63.100 -0.015 0.000 0.760 91 P CB 0.205 31.905 31.700 -0.001 0.000 0.884 92 D N 0.986 121.364 120.400 -0.036 0.000 2.344 92 D HA 0.039 4.673 4.640 -0.011 0.000 0.253 92 D C 1.320 177.586 176.300 -0.056 0.000 1.255 92 D CA -0.123 53.855 54.000 -0.037 0.000 0.894 92 D CB 0.460 41.241 40.800 -0.032 0.000 1.067 92 D HN 0.059 nan 8.370 nan 0.000 0.492 93 L N 2.927 124.122 121.223 -0.047 0.000 2.549 93 L HA -0.121 4.213 4.340 -0.011 0.000 0.229 93 L C 2.230 179.068 176.870 -0.055 0.000 1.158 93 L CA 0.520 55.326 54.840 -0.057 0.000 0.842 93 L CB -0.372 41.664 42.059 -0.037 0.000 0.952 93 L HN 0.341 nan 8.230 nan 0.000 0.452 94 S N -1.416 114.257 115.700 -0.044 0.000 2.528 94 S HA 0.044 4.507 4.470 -0.011 0.000 0.219 94 S C 0.769 175.343 174.600 -0.044 0.000 0.985 94 S CA -0.184 57.994 58.200 -0.037 0.000 0.914 94 S CB 0.036 63.222 63.200 -0.025 0.000 0.776 94 S HN 0.292 nan 8.310 nan 0.000 0.526 95 K N 1.611 121.976 120.400 -0.059 0.000 2.159 95 K HA 0.463 4.777 4.320 -0.011 0.000 0.266 95 K C -0.972 175.565 176.600 -0.105 0.000 0.975 95 K CA -0.306 55.944 56.287 -0.063 0.000 0.865 95 K CB 1.596 34.065 32.500 -0.051 0.000 1.087 95 K HN -0.016 nan 8.250 nan 0.000 0.446 96 T N 1.962 116.465 114.554 -0.086 0.000 2.767 96 T HA 0.172 4.516 4.350 -0.011 0.000 0.288 96 T C -0.261 174.381 174.700 -0.097 0.000 0.963 96 T CA -0.400 61.631 62.100 -0.116 0.000 1.019 96 T CB 0.966 69.798 68.868 -0.060 0.000 0.923 96 T HN 0.394 nan 8.240 nan 0.000 0.468 97 T N 5.263 119.715 114.554 -0.171 0.000 2.749 97 T HA 0.271 4.614 4.350 -0.011 0.000 0.295 97 T C 0.238 174.979 174.700 0.069 0.000 0.936 97 T CA -0.565 61.505 62.100 -0.050 0.000 1.060 97 T CB 0.411 69.235 68.868 -0.072 0.000 0.904 97 T HN 0.362 nan 8.240 nan 0.000 0.500 98 K N 3.474 123.932 120.400 0.098 0.000 2.183 98 K HA 0.543 4.856 4.320 -0.011 0.000 0.274 98 K C -0.515 176.160 176.600 0.126 0.000 1.009 98 K CA -0.476 55.876 56.287 0.107 0.000 0.888 98 K CB 1.355 33.972 32.500 0.195 0.000 1.078 98 K HN 0.515 nan 8.250 nan 0.000 0.459 99 I N 3.610 124.187 120.570 0.012 0.000 2.418 99 I HA 0.322 4.486 4.170 -0.011 0.000 0.287 99 I C -0.997 175.047 176.117 -0.122 0.000 1.008 99 I CA -0.882 60.434 61.300 0.027 0.000 1.104 99 I CB 0.872 38.892 38.000 0.033 0.000 1.264 99 I HN 0.504 nan 8.210 nan 0.000 0.438 100 Y N 5.905 126.222 120.300 0.029 0.000 2.602 100 Y HA 0.529 5.073 4.550 -0.010 0.000 0.342 100 Y C -2.367 173.466 175.900 -0.112 0.000 1.029 100 Y CA -2.386 55.682 58.100 -0.053 0.000 1.080 100 Y CB 1.533 39.927 38.460 -0.109 0.000 1.284 100 Y HN 0.339 nan 8.280 nan 0.000 0.485 101 P HA 0.102 nan 4.420 nan 0.000 0.273 101 P C -0.630 176.624 177.300 -0.076 0.000 1.250 101 P CA -0.367 62.683 63.100 -0.084 0.000 0.793 101 P CB 0.577 32.159 31.700 -0.197 0.000 1.011 102 L N 2.029 123.211 121.223 -0.069 0.000 2.525 102 L HA 0.069 4.402 4.340 -0.011 0.000 0.278 102 L C -1.870 174.933 176.870 -0.111 0.000 1.218 102 L CA -1.367 53.432 54.840 -0.068 0.000 0.878 102 L CB -0.461 41.550 42.059 -0.080 0.000 1.127 102 L HN 0.248 nan 8.230 nan 0.000 0.492 103 P HA -0.065 nan 4.420 nan 0.000 0.266 103 P C -0.024 177.102 177.300 -0.289 0.000 1.195 103 P CA 0.162 63.107 63.100 -0.258 0.000 0.768 103 P CB 0.236 31.771 31.700 -0.274 0.000 0.838 104 H N 0.867 119.594 119.070 -0.572 0.000 2.713 104 H HA -0.160 4.389 4.556 -0.011 0.000 0.311 104 H C -0.946 174.168 175.328 -0.357 0.000 1.175 104 H CA 0.648 56.369 56.048 -0.546 0.000 1.143 104 H CB -0.831 28.437 29.762 -0.824 0.000 1.434 104 H HN 0.283 nan 8.280 nan 0.000 0.418 105 M N 0.417 119.835 119.600 -0.303 0.000 2.644 105 M HA 0.231 4.704 4.480 -0.011 0.000 0.304 105 M C -0.086 176.018 176.300 -0.326 0.000 1.215 105 M CA -0.858 54.306 55.300 -0.226 0.000 0.871 105 M CB 1.060 33.608 32.600 -0.087 0.000 1.740 105 M HN 0.030 nan 8.290 nan 0.000 0.464 106 Y N 0.607 120.858 120.300 -0.082 0.000 2.436 106 Y HA 0.273 4.817 4.550 -0.011 0.000 0.336 106 Y C 0.446 176.321 175.900 -0.041 0.000 1.049 106 Y CA -0.139 57.912 58.100 -0.082 0.000 1.294 106 Y CB 0.351 38.783 38.460 -0.046 0.000 1.179 106 Y HN 0.229 nan 8.280 nan 0.000 0.520 107 V N 5.838 125.801 119.914 0.082 0.000 2.455 107 V HA 0.006 4.119 4.120 -0.011 0.000 0.273 107 V C 0.774 177.031 176.094 0.271 0.000 1.045 107 V CA -0.200 62.185 62.300 0.141 0.000 0.976 107 V CB 0.849 32.766 31.823 0.156 0.000 0.993 107 V HN 0.814 nan 8.190 nan 0.000 0.475 108 V N 3.867 123.942 119.914 0.269 0.000 2.346 108 V HA 0.065 4.178 4.120 -0.011 0.000 0.244 108 V C 0.717 177.033 176.094 0.369 0.000 1.037 108 V CA 1.449 63.920 62.300 0.286 0.000 1.029 108 V CB -0.324 31.607 31.823 0.180 0.000 0.663 108 V HN 0.929 nan 8.190 nan 0.000 0.454 109 K N -1.190 119.410 120.400 0.333 0.000 2.610 109 K HA 0.231 4.545 4.320 -0.011 0.000 0.267 109 K C -0.722 176.054 176.600 0.293 0.000 0.943 109 K CA -0.240 56.224 56.287 0.295 0.000 0.862 109 K CB 1.375 33.941 32.500 0.111 0.000 1.376 109 K HN 0.055 nan 8.250 nan 0.000 0.412 110 D N 1.247 121.849 120.400 0.336 0.000 4.078 110 D HA -0.311 4.322 4.640 -0.011 0.000 0.196 110 D C 0.849 177.374 176.300 0.376 0.000 0.717 110 D CA 2.399 56.608 54.000 0.347 0.000 0.950 110 D CB -0.489 40.446 40.800 0.226 0.000 0.423 110 D HN 0.585 nan 8.370 nan 0.000 0.373 111 L N 0.567 121.951 121.223 0.267 0.000 2.653 111 L HA 0.207 4.540 4.340 -0.011 0.000 0.232 111 L C 0.122 177.080 176.870 0.147 0.000 1.169 111 L CA -0.179 54.777 54.840 0.192 0.000 0.951 111 L CB 0.379 42.547 42.059 0.183 0.000 1.181 111 L HN -0.046 nan 8.230 nan 0.000 0.460 112 V N 2.436 122.445 119.914 0.158 0.000 2.333 112 V HA 0.333 4.447 4.120 -0.011 0.000 0.274 112 V C -1.998 174.163 176.094 0.111 0.000 1.028 112 V CA -1.350 61.023 62.300 0.123 0.000 0.851 112 V CB 1.200 33.095 31.823 0.118 0.000 1.000 112 V HN 0.032 nan 8.190 nan 0.000 0.456 113 P HA 0.291 nan 4.420 nan 0.000 0.285 113 P C -1.115 176.224 177.300 0.065 0.000 1.269 113 P CA -0.546 62.584 63.100 0.050 0.000 0.844 113 P CB 1.598 33.291 31.700 -0.012 0.000 1.094 114 D N 1.542 121.998 120.400 0.093 0.000 2.339 114 D HA 0.135 4.768 4.640 -0.011 0.000 0.241 114 D C 0.565 176.896 176.300 0.052 0.000 1.183 114 D CA -0.151 53.909 54.000 0.100 0.000 0.859 114 D CB 0.011 40.894 40.800 0.137 0.000 1.067 114 D HN 0.221 nan 8.370 nan 0.000 0.484 115 L N 2.946 124.160 121.223 -0.014 0.000 2.653 115 L HA 0.012 4.345 4.340 -0.011 0.000 0.231 115 L C 2.120 178.866 176.870 -0.207 0.000 1.153 115 L CA -0.046 54.666 54.840 -0.213 0.000 0.933 115 L CB -0.057 41.696 42.059 -0.510 0.000 1.175 115 L HN 0.352 nan 8.230 nan 0.000 0.473 116 S N -0.595 115.138 115.700 0.055 0.000 2.399 116 S HA -0.211 4.253 4.470 -0.011 0.000 0.231 116 S C 1.702 176.398 174.600 0.159 0.000 1.022 116 S CA 1.581 59.888 58.200 0.178 0.000 0.983 116 S CB -0.360 62.949 63.200 0.181 0.000 0.803 116 S HN 0.499 nan 8.310 nan 0.000 0.480 117 N N 1.217 120.000 118.700 0.138 0.000 2.142 117 N HA -0.064 4.670 4.740 -0.011 0.000 0.186 117 N C 1.376 177.003 175.510 0.194 0.000 1.023 117 N CA 1.287 54.429 53.050 0.153 0.000 0.852 117 N CB -0.691 37.885 38.487 0.148 0.000 0.998 117 N HN 0.433 nan 8.380 nan 0.000 0.424 118 F N 0.204 120.158 119.950 0.007 0.000 2.091 118 F HA -0.228 4.292 4.527 -0.012 0.000 0.299 118 F C 1.456 177.281 175.800 0.040 0.000 1.103 118 F CA 1.583 59.571 58.000 -0.020 0.000 1.228 118 F CB -0.530 38.347 39.000 -0.204 0.000 0.984 118 F HN 0.090 nan 8.300 nan 0.000 0.477 119 Y N 0.179 120.615 120.300 0.227 0.000 2.293 119 Y HA 0.019 4.562 4.550 -0.010 0.000 0.291 119 Y C 2.562 178.525 175.900 0.105 0.000 1.137 119 Y CA 0.602 58.782 58.100 0.133 0.000 1.202 119 Y CB -1.588 36.987 38.460 0.192 0.000 0.990 119 Y HN 0.163 nan 8.280 nan 0.000 0.537 120 A N -0.173 122.788 122.820 0.234 0.000 1.930 120 A HA -0.197 4.116 4.320 -0.011 0.000 0.217 120 A C 2.124 179.759 177.584 0.085 0.000 1.175 120 A CA 1.413 53.536 52.037 0.143 0.000 0.627 120 A CB -0.578 18.493 19.000 0.118 0.000 0.815 120 A HN 0.497 nan 8.150 nan 0.000 0.443 121 Q N -1.971 117.871 119.800 0.069 0.000 2.079 121 Q HA -0.187 4.147 4.340 -0.011 0.000 0.200 121 Q C 1.989 177.996 176.000 0.013 0.000 0.974 121 Q CA 1.694 57.514 55.803 0.028 0.000 0.840 121 Q CB -0.338 28.417 28.738 0.027 0.000 0.898 121 Q HN 0.819 nan 8.270 nan 0.000 0.430 122 Y N 1.754 121.959 120.300 -0.158 0.000 2.181 122 Y HA -0.245 4.298 4.550 -0.011 0.000 0.288 122 Y C 2.206 178.068 175.900 -0.063 0.000 1.146 122 Y CA 1.707 59.717 58.100 -0.150 0.000 1.164 122 Y CB -0.081 38.270 38.460 -0.182 0.000 0.982 122 Y HN -0.103 nan 8.280 nan 0.000 0.515 123 K N -0.033 120.319 120.400 -0.079 0.000 2.097 123 K HA -0.174 4.139 4.320 -0.011 0.000 0.206 123 K C 2.306 178.816 176.600 -0.150 0.000 1.049 123 K CA 1.633 57.829 56.287 -0.152 0.000 0.933 123 K CB -0.404 32.088 32.500 -0.012 0.000 0.717 123 K HN 0.448 nan 8.250 nan 0.000 0.442 124 S N 0.872 116.522 115.700 -0.085 0.000 2.469 124 S HA -0.143 4.320 4.470 -0.011 0.000 0.238 124 S C 1.682 176.211 174.600 -0.118 0.000 0.998 124 S CA 1.136 59.292 58.200 -0.072 0.000 0.957 124 S CB -0.704 62.481 63.200 -0.024 0.000 0.764 124 S HN 0.502 nan 8.310 nan 0.000 0.514 125 I N -1.461 119.004 120.570 -0.176 0.000 3.875 125 I HA 0.387 4.550 4.170 -0.011 0.000 0.329 125 I C -0.081 175.820 176.117 -0.360 0.000 1.295 125 I CA -0.378 60.805 61.300 -0.194 0.000 1.129 125 I CB -0.925 37.009 38.000 -0.111 0.000 1.008 125 I HN 0.076 nan 8.210 nan 0.000 0.413 126 E N 1.696 121.603 120.200 -0.488 0.000 2.291 126 E HA -0.144 4.199 4.350 -0.011 0.000 0.181 126 E C -1.993 173.841 176.600 -1.277 0.000 1.480 126 E CA 0.220 56.050 56.400 -0.949 0.000 0.674 126 E CB -0.973 28.149 29.700 -0.964 0.000 1.108 126 E HN 0.471 nan 8.360 nan 0.000 0.357 127 P HA -0.017 nan 4.420 nan 0.000 0.231 127 P C -1.120 175.541 177.300 -1.065 0.000 1.756 127 P CA 0.608 63.163 63.100 -0.910 0.000 0.990 127 P CB -0.748 30.635 31.700 -0.529 0.000 1.973 128 Y N -1.415 118.017 120.300 -1.446 0.000 2.597 128 Y HA 0.519 5.063 4.550 -0.011 0.000 0.340 128 Y C -0.757 174.368 175.900 -1.291 0.000 1.097 128 Y CA -2.390 54.956 58.100 -1.257 0.000 1.037 128 Y CB 0.334 38.451 38.460 -0.573 0.000 1.305 128 Y HN -0.201 nan 8.280 nan 0.000 0.463 129 L N 2.989 123.873 121.223 -0.565 0.000 2.462 129 L HA 0.357 4.691 4.340 -0.011 0.000 0.272 129 L C -0.856 175.996 176.870 -0.029 0.000 1.166 129 L CA 0.047 54.836 54.840 -0.086 0.000 0.880 129 L CB 0.099 42.304 42.059 0.243 0.000 1.142 129 L HN 0.711 nan 8.230 nan 0.000 0.473 130 K N 5.623 125.993 120.400 -0.050 0.000 2.426 130 K HA 0.523 4.836 4.320 -0.011 0.000 0.254 130 K C -0.988 175.646 176.600 0.057 0.000 0.936 130 K CA -0.769 55.440 56.287 -0.129 0.000 0.801 130 K CB 1.939 34.109 32.500 -0.550 0.000 1.139 130 K HN 0.462 nan 8.250 nan 0.000 0.424 131 K N 1.512 121.965 120.400 0.088 0.000 2.281 131 K HA 0.329 4.643 4.320 -0.011 0.000 0.242 131 K C 0.503 177.247 176.600 0.240 0.000 0.971 131 K CA -1.017 55.354 56.287 0.140 0.000 0.834 131 K CB 1.451 33.949 32.500 -0.004 0.000 1.181 131 K HN 0.180 nan 8.250 nan 0.000 0.435 132 K N 0.705 121.224 120.400 0.198 0.000 2.147 132 K HA -0.106 4.207 4.320 -0.011 0.000 0.205 132 K C 0.102 176.763 176.600 0.103 0.000 1.049 132 K CA 1.409 57.790 56.287 0.157 0.000 0.936 132 K CB -0.014 32.503 32.500 0.029 0.000 0.722 132 K HN 0.563 nan 8.250 nan 0.000 0.446 133 D N 0.552 120.990 120.400 0.064 0.000 2.469 133 D HA 0.110 4.743 4.640 -0.011 0.000 0.251 133 D C -0.302 176.031 176.300 0.055 0.000 1.173 133 D CA -0.023 54.007 54.000 0.050 0.000 0.882 133 D CB 0.897 41.717 40.800 0.033 0.000 1.129 133 D HN -0.024 nan 8.370 nan 0.000 0.549 134 E N 0.828 121.063 120.200 0.059 0.000 2.479 134 E HA -0.032 4.311 4.350 -0.011 0.000 0.193 134 E C 1.653 178.292 176.600 0.065 0.000 1.049 134 E CA 0.057 56.501 56.400 0.073 0.000 0.870 134 E CB 0.446 30.174 29.700 0.046 0.000 0.944 134 E HN 0.418 nan 8.360 nan 0.000 0.492 135 S N 1.025 116.756 115.700 0.050 0.000 2.469 135 S HA -0.068 4.395 4.470 -0.011 0.000 0.238 135 S C 1.594 176.222 174.600 0.047 0.000 0.998 135 S CA 0.646 58.869 58.200 0.039 0.000 0.957 135 S CB 0.009 63.226 63.200 0.028 0.000 0.764 135 S HN 0.028 nan 8.310 nan 0.000 0.514 136 K N 2.157 122.602 120.400 0.075 0.000 2.417 136 K HA 0.110 4.424 4.320 -0.011 0.000 0.196 136 K C 0.634 177.284 176.600 0.083 0.000 1.023 136 K CA -0.074 56.261 56.287 0.079 0.000 1.122 136 K CB -0.217 32.346 32.500 0.106 0.000 0.850 136 K HN 0.867 nan 8.250 nan 0.000 0.521 137 Q N 0.118 119.969 119.800 0.085 0.000 2.304 137 Q HA 0.112 4.445 4.340 -0.011 0.000 0.301 137 Q C 0.593 176.577 176.000 -0.026 0.000 1.063 137 Q CA 1.154 56.983 55.803 0.044 0.000 0.947 137 Q CB 0.242 29.008 28.738 0.046 0.000 1.201 137 Q HN 0.301 nan 8.270 nan 0.000 0.389 138 G N 2.867 111.610 108.800 -0.096 0.000 2.199 138 G HA2 -0.308 3.645 3.960 -0.011 0.000 0.254 138 G HA3 -0.308 3.645 3.960 -0.011 0.000 0.254 138 G C 0.744 175.599 174.900 -0.074 0.000 0.982 138 G CA 0.430 45.478 45.100 -0.087 0.000 0.632 138 G HN 0.640 nan 8.290 nan 0.000 0.529 139 K N -0.009 120.354 120.400 -0.061 0.000 2.099 139 K HA 0.217 4.530 4.320 -0.011 0.000 0.203 139 K C 0.869 177.442 176.600 -0.045 0.000 1.047 139 K CA 0.998 57.263 56.287 -0.036 0.000 0.963 139 K CB 0.218 32.716 32.500 -0.004 0.000 0.759 139 K HN 0.536 nan 8.250 nan 0.000 0.451 140 E N 0.089 120.249 120.200 -0.066 0.000 2.408 140 E HA 0.158 4.501 4.350 -0.011 0.000 0.275 140 E C -1.380 175.141 176.600 -0.131 0.000 0.935 140 E CA -0.571 55.793 56.400 -0.059 0.000 0.775 140 E CB 2.148 31.849 29.700 0.001 0.000 1.277 140 E HN 0.040 nan 8.360 nan 0.000 0.455 141 Q N 1.037 120.783 119.800 -0.090 0.000 2.337 141 Q HA 0.113 4.447 4.340 -0.011 0.000 0.270 141 Q C -0.872 175.127 176.000 -0.002 0.000 1.002 141 Q CA 0.165 55.904 55.803 -0.106 0.000 0.888 141 Q CB 0.257 28.971 28.738 -0.039 0.000 1.222 141 Q HN 0.319 nan 8.270 nan 0.000 0.400 142 Y N 1.316 121.621 120.300 0.009 0.000 2.346 142 Y HA 0.166 4.710 4.550 -0.011 0.000 0.330 142 Y C 0.347 176.249 175.900 0.004 0.000 1.178 142 Y CA -0.717 57.389 58.100 0.011 0.000 1.331 142 Y CB 0.318 38.790 38.460 0.020 0.000 1.253 142 Y HN 0.438 nan 8.280 nan 0.000 0.529 143 L N 3.262 124.586 121.223 0.168 0.000 2.326 143 L HA 0.445 4.779 4.340 -0.011 0.000 0.278 143 L C -0.125 176.781 176.870 0.060 0.000 1.092 143 L CA -0.442 54.448 54.840 0.083 0.000 0.810 143 L CB 1.109 43.200 42.059 0.053 0.000 1.153 143 L HN 0.569 nan 8.230 nan 0.000 0.439 144 Q N 1.925 121.746 119.800 0.035 0.000 2.271 144 Q HA 0.308 4.642 4.340 -0.011 0.000 0.268 144 Q C -0.824 175.176 176.000 -0.001 0.000 1.021 144 Q CA -0.561 55.250 55.803 0.014 0.000 0.802 144 Q CB 2.235 30.977 28.738 0.008 0.000 1.282 144 Q HN 0.772 nan 8.270 nan 0.000 0.431 145 S N 2.977 118.674 115.700 -0.006 0.000 2.593 145 S HA 0.235 4.699 4.470 -0.011 0.000 0.269 145 S C 1.300 175.890 174.600 -0.016 0.000 1.334 145 S CA -0.531 57.664 58.200 -0.008 0.000 1.015 145 S CB 0.539 63.735 63.200 -0.007 0.000 0.912 145 S HN 0.761 nan 8.310 nan 0.000 0.541 146 I N 1.073 121.635 120.570 -0.014 0.000 2.163 146 I HA -0.217 3.946 4.170 -0.011 0.000 0.243 146 I C 2.841 178.947 176.117 -0.017 0.000 1.085 146 I CA 2.146 63.436 61.300 -0.017 0.000 1.347 146 I CB -0.461 37.532 38.000 -0.011 0.000 1.044 146 I HN 0.968 nan 8.210 nan 0.000 0.408 147 E N 1.080 121.272 120.200 -0.013 0.000 2.077 147 E HA -0.288 4.056 4.350 -0.011 0.000 0.193 147 E C 1.621 178.210 176.600 -0.019 0.000 0.989 147 E CA 1.818 58.211 56.400 -0.012 0.000 0.800 147 E CB -0.008 29.687 29.700 -0.007 0.000 0.746 147 E HN 0.386 nan 8.360 nan 0.000 0.452 148 D N -0.117 120.269 120.400 -0.024 0.000 2.144 148 D HA -0.130 4.503 4.640 -0.011 0.000 0.200 148 D C 2.037 178.306 176.300 -0.050 0.000 0.978 148 D CA 0.825 54.804 54.000 -0.035 0.000 0.833 148 D CB -0.191 40.590 40.800 -0.032 0.000 0.961 148 D HN 0.066 nan 8.370 nan 0.000 0.470 149 R N 1.148 121.618 120.500 -0.050 0.000 2.096 149 R HA -0.084 4.249 4.340 -0.011 0.000 0.235 149 R C 1.942 178.204 176.300 -0.064 0.000 1.127 149 R CA 1.434 57.491 56.100 -0.073 0.000 0.968 149 R CB -0.646 29.611 30.300 -0.071 0.000 0.861 149 R HN 0.192 nan 8.270 nan 0.000 0.440 150 Q N 0.300 120.078 119.800 -0.036 0.000 2.226 150 Q HA -0.128 4.205 4.340 -0.011 0.000 0.204 150 Q C 1.303 177.298 176.000 -0.007 0.000 0.975 150 Q CA 1.558 57.353 55.803 -0.014 0.000 0.866 150 Q CB 0.066 28.802 28.738 -0.004 0.000 0.915 150 Q HN 0.356 nan 8.270 nan 0.000 0.440 151 K N -0.049 120.335 120.400 -0.027 0.000 2.280 151 K HA -0.102 4.211 4.320 -0.011 0.000 0.202 151 K C 1.680 178.257 176.600 -0.039 0.000 1.047 151 K CA 0.744 57.013 56.287 -0.031 0.000 0.942 151 K CB 0.066 32.529 32.500 -0.062 0.000 0.739 151 K HN 0.317 nan 8.250 nan 0.000 0.457 152 L N 0.769 121.966 121.223 -0.044 0.000 2.492 152 L HA 0.005 4.338 4.340 -0.011 0.000 0.223 152 L C 0.125 177.077 176.870 0.137 0.000 1.132 152 L CA 0.018 54.846 54.840 -0.020 0.000 0.850 152 L CB -0.191 41.807 42.059 -0.102 0.000 0.966 152 L HN 0.072 nan 8.230 nan 0.000 0.454 153 D N 0.863 121.341 120.400 0.128 0.000 2.455 153 D HA 0.205 4.839 4.640 -0.011 0.000 0.241 153 D C 1.244 177.597 176.300 0.089 0.000 1.138 153 D CA 1.385 55.491 54.000 0.177 0.000 0.877 153 D CB 1.183 42.052 40.800 0.115 0.000 1.187 153 D HN 0.266 nan 8.370 nan 0.000 0.451 154 G N 1.355 110.170 108.800 0.025 0.000 2.199 154 G HA2 -0.273 3.681 3.960 -0.011 0.000 0.254 154 G HA3 -0.273 3.681 3.960 -0.011 0.000 0.254 154 G C 0.895 175.782 174.900 -0.022 0.000 0.982 154 G CA 0.471 45.561 45.100 -0.017 0.000 0.632 154 G HN 0.484 nan 8.290 nan 0.000 0.529 155 L N -1.319 119.905 121.223 0.002 0.000 2.586 155 L HA 0.248 4.582 4.340 -0.011 0.000 0.204 155 L C 2.310 179.161 176.870 -0.032 0.000 1.053 155 L CA 0.774 55.618 54.840 0.007 0.000 0.856 155 L CB -0.567 41.510 42.059 0.031 0.000 1.192 155 L HN 0.328 nan 8.230 nan 0.000 0.484 156 Y N 0.826 121.080 120.300 -0.076 0.000 2.583 156 Y HA 0.058 4.601 4.550 -0.011 0.000 0.293 156 Y C 1.638 177.519 175.900 -0.030 0.000 1.157 156 Y CA 0.439 58.494 58.100 -0.075 0.000 1.315 156 Y CB -0.603 37.795 38.460 -0.103 0.000 1.021 156 Y HN 0.106 nan 8.280 nan 0.000 0.536 157 E N 0.340 120.076 120.200 -0.773 0.000 2.482 157 E HA 0.008 4.351 4.350 -0.011 0.000 0.196 157 E C 0.662 177.112 176.600 -0.250 0.000 1.047 157 E CA 0.266 56.298 56.400 -0.613 0.000 0.869 157 E CB -0.299 29.080 29.700 -0.535 0.000 0.836 157 E HN 0.448 nan 8.360 nan 0.000 0.520 158 C N 1.684 120.889 119.300 -0.158 0.000 2.538 158 C HA 0.003 4.457 4.460 -0.011 0.000 0.408 158 C C 1.620 176.579 174.990 -0.051 0.000 1.421 158 C CA -0.293 58.678 59.018 -0.078 0.000 1.642 158 C CB -0.807 26.907 27.740 -0.044 0.000 2.553 158 C HN 0.600 nan 8.230 nan 0.000 0.604 159 I N 4.210 124.759 120.570 -0.034 0.000 3.904 159 I HA 0.277 4.440 4.170 -0.011 0.000 0.333 159 I C 0.666 176.795 176.117 0.019 0.000 1.361 159 I CA -0.171 61.123 61.300 -0.010 0.000 1.116 159 I CB -0.464 37.530 38.000 -0.010 0.000 1.028 159 I HN 0.756 nan 8.210 nan 0.000 0.398 160 L N 1.438 122.678 121.223 0.028 0.000 3.660 160 L HA -0.279 4.054 4.340 -0.011 0.000 0.440 160 L C 1.706 178.669 176.870 0.155 0.000 1.262 160 L CA 0.315 55.236 54.840 0.135 0.000 0.837 160 L CB -1.869 40.239 42.059 0.081 0.000 1.689 160 L HN 0.827 nan 8.230 nan 0.000 0.890 161 C N -2.207 117.110 119.300 0.028 0.000 2.485 161 C HA 0.570 5.023 4.460 -0.011 0.000 0.277 161 C C 2.062 176.904 174.990 -0.246 0.000 1.376 161 C CA 0.386 59.367 59.018 -0.062 0.000 1.759 161 C CB 0.096 27.806 27.740 -0.049 0.000 1.970 161 C HN 1.583 nan 8.230 nan 0.000 0.509 162 A N -1.125 121.510 122.820 -0.309 0.000 3.080 162 A HA -0.244 4.070 4.320 -0.011 0.000 0.254 162 A C 1.319 178.713 177.584 -0.317 0.000 1.277 162 A CA 0.912 52.594 52.037 -0.593 0.000 1.065 162 A CB -2.628 15.559 19.000 -1.355 0.000 1.160 162 A HN 0.797 nan 8.150 nan 0.000 0.886 163 C N -0.643 118.550 119.300 -0.178 0.000 2.429 163 C HA -0.193 4.260 4.460 -0.011 0.000 0.277 163 C C 2.967 177.899 174.990 -0.096 0.000 1.262 163 C CA 1.611 60.563 59.018 -0.110 0.000 1.733 163 C CB -1.746 25.952 27.740 -0.071 0.000 2.010 163 C HN 1.241 nan 8.230 nan 0.000 0.483 164 C N -0.229 119.009 119.300 -0.105 0.000 2.462 164 C HA -0.038 4.415 4.460 -0.011 0.000 0.278 164 C C 2.845 177.740 174.990 -0.158 0.000 1.253 164 C CA 1.263 60.217 59.018 -0.107 0.000 1.713 164 C CB -1.542 26.145 27.740 -0.090 0.000 2.049 164 C HN 0.531 nan 8.230 nan 0.000 0.477 165 S N 1.764 117.324 115.700 -0.233 0.000 2.370 165 S HA -0.154 4.309 4.470 -0.011 0.000 0.226 165 S C 1.971 176.392 174.600 -0.298 0.000 1.033 165 S CA 2.259 60.184 58.200 -0.458 0.000 1.011 165 S CB -0.892 61.866 63.200 -0.737 0.000 0.852 165 S HN 0.924 nan 8.310 nan 0.000 0.457 166 T N 0.074 114.553 114.554 -0.125 0.000 3.215 166 T HA 0.091 4.434 4.350 -0.011 0.000 0.254 166 T C 1.395 176.289 174.700 0.325 0.000 1.149 166 T CA 0.865 63.066 62.100 0.169 0.000 1.042 166 T CB -0.235 68.679 68.868 0.077 0.000 0.966 166 T HN 0.400 nan 8.240 nan 0.000 0.534 167 S N -0.859 114.880 115.700 0.066 0.000 2.523 167 S HA 0.205 4.669 4.470 -0.011 0.000 0.217 167 S C 0.802 175.176 174.600 -0.377 0.000 0.996 167 S CA -0.513 57.690 58.200 0.004 0.000 0.921 167 S CB -0.573 62.605 63.200 -0.036 0.000 0.829 167 S HN 0.570 nan 8.310 nan 0.000 0.495 168 C N 3.876 122.913 119.300 -0.439 0.000 2.373 168 C HA 0.565 5.019 4.460 -0.011 0.000 0.354 168 C C -1.256 173.112 174.990 -1.037 0.000 1.249 168 C CA -1.760 56.940 59.018 -0.530 0.000 1.784 168 C CB 0.540 28.170 27.740 -0.182 0.000 2.408 168 C HN 0.324 nan 8.230 nan 0.000 0.542 169 P HA -0.107 nan 4.420 nan 0.000 0.216 169 P C 1.787 178.503 177.300 -0.974 0.000 1.150 169 P CA 1.527 63.816 63.100 -1.352 0.000 0.843 169 P CB 0.156 31.467 31.700 -0.649 0.000 0.787 170 S N -2.125 113.308 115.700 -0.445 0.000 2.399 170 S HA -0.181 4.282 4.470 -0.011 0.000 0.231 170 S C 1.746 176.335 174.600 -0.019 0.000 1.022 170 S CA 0.862 58.937 58.200 -0.208 0.000 0.983 170 S CB -1.003 61.988 63.200 -0.348 0.000 0.803 170 S HN 0.192 nan 8.310 nan 0.000 0.480 171 Y N 0.474 120.728 120.300 -0.077 0.000 2.373 171 Y HA -0.081 4.462 4.550 -0.011 0.000 0.293 171 Y C 1.654 177.527 175.900 -0.046 0.000 1.129 171 Y CA 0.912 59.068 58.100 0.093 0.000 1.226 171 Y CB -0.165 38.317 38.460 0.037 0.000 1.000 171 Y HN 0.270 nan 8.280 nan 0.000 0.549 172 W N -0.714 120.280 121.300 -0.509 0.000 2.355 172 W HA -0.175 4.477 4.660 -0.012 0.000 0.309 172 W C 1.949 177.930 176.519 -0.896 0.000 1.206 172 W CA 0.930 57.607 57.345 -1.114 0.000 1.284 172 W CB -1.634 26.857 29.460 -1.616 0.000 1.145 172 W HN 0.214 nan 8.180 nan 0.000 0.502 173 W N -0.675 120.615 121.300 -0.017 0.000 2.576 173 W HA -0.006 4.650 4.660 -0.007 0.000 0.270 173 W C 1.162 177.700 176.519 0.031 0.000 1.255 173 W CA 0.365 57.718 57.345 0.014 0.000 1.314 173 W CB -0.462 29.036 29.460 0.063 0.000 1.101 173 W HN -0.239 nan 8.180 nan 0.000 0.595 174 N N -0.091 118.722 118.700 0.189 0.000 2.451 174 N HA 0.082 4.816 4.740 -0.011 0.000 0.271 174 N C 1.328 176.862 175.510 0.040 0.000 1.410 174 N CA 0.302 53.449 53.050 0.161 0.000 0.884 174 N CB 0.694 39.356 38.487 0.291 0.000 1.332 174 N HN 0.102 nan 8.380 nan 0.000 0.498 175 G N 1.376 110.055 108.800 -0.201 0.000 2.527 175 G HA2 -0.260 3.694 3.960 -0.011 0.000 0.219 175 G HA3 -0.260 3.694 3.960 -0.011 0.000 0.219 175 G C 1.274 176.010 174.900 -0.275 0.000 1.117 175 G CA 0.872 45.596 45.100 -0.626 0.000 0.759 175 G HN 0.370 nan 8.290 nan 0.000 0.556 176 D N 0.445 120.783 120.400 -0.105 0.000 2.183 176 D HA -0.036 4.597 4.640 -0.011 0.000 0.203 176 D C 1.888 178.160 176.300 -0.047 0.000 0.969 176 D CA 0.912 54.879 54.000 -0.055 0.000 0.842 176 D CB -0.184 40.592 40.800 -0.041 0.000 0.957 176 D HN 0.353 nan 8.370 nan 0.000 0.484 177 K N -1.568 118.806 120.400 -0.043 0.000 2.474 177 K HA 0.024 4.337 4.320 -0.011 0.000 0.204 177 K C -0.146 176.582 176.600 0.213 0.000 1.220 177 K CA -0.475 55.804 56.287 -0.012 0.000 0.966 177 K CB 0.841 33.137 32.500 -0.340 0.000 1.049 177 K HN 0.046 nan 8.250 nan 0.000 0.554 178 Y N 2.577 122.948 120.300 0.119 0.000 2.393 178 Y HA 0.096 4.641 4.550 -0.008 0.000 0.338 178 Y C 1.049 177.083 175.900 0.222 0.000 1.029 178 Y CA -0.845 57.370 58.100 0.191 0.000 1.239 178 Y CB 0.362 38.938 38.460 0.193 0.000 1.170 178 Y HN -0.072 nan 8.280 nan 0.000 0.515 179 L N 5.374 126.559 121.223 -0.063 0.000 2.131 179 L HA 0.027 4.361 4.340 -0.011 0.000 0.210 179 L C 1.324 178.007 176.870 -0.310 0.000 1.092 179 L CA 1.087 55.855 54.840 -0.120 0.000 0.759 179 L CB -0.985 41.026 42.059 -0.080 0.000 0.903 179 L HN 1.016 nan 8.230 nan 0.000 0.435 180 G N -1.134 107.073 108.800 -0.989 0.000 2.690 180 G HA2 -0.157 3.797 3.960 -0.011 0.000 0.686 180 G HA3 -0.157 3.797 3.960 -0.011 0.000 0.686 180 G C -2.095 172.501 174.900 -0.506 0.000 1.277 180 G CA -0.369 44.179 45.100 -0.921 0.000 0.799 180 G HN -0.023 nan 8.290 nan 0.000 0.613 181 P HA -0.160 nan 4.420 nan 0.000 0.215 181 P C 2.075 179.303 177.300 -0.120 0.000 1.157 181 P CA 2.902 65.904 63.100 -0.163 0.000 0.874 181 P CB -0.131 31.498 31.700 -0.118 0.000 0.790 182 A N -0.128 122.628 122.820 -0.107 0.000 1.883 182 A HA -0.126 4.188 4.320 -0.011 0.000 0.217 182 A C 2.553 180.096 177.584 -0.068 0.000 1.186 182 A CA 2.110 54.121 52.037 -0.042 0.000 0.624 182 A CB -1.642 17.418 19.000 0.101 0.000 0.822 182 A HN 0.089 nan 8.150 nan 0.000 0.444 183 V N -0.020 119.818 119.914 -0.127 0.000 2.323 183 V HA -0.211 3.903 4.120 -0.011 0.000 0.244 183 V C 2.557 178.651 176.094 0.001 0.000 1.041 183 V CA 1.805 64.074 62.300 -0.052 0.000 1.025 183 V CB -0.722 31.038 31.823 -0.106 0.000 0.656 183 V HN 0.558 nan 8.190 nan 0.000 0.451 184 L N -0.915 120.277 121.223 -0.053 0.000 2.083 184 L HA -0.244 4.089 4.340 -0.011 0.000 0.209 184 L C 2.484 179.376 176.870 0.037 0.000 1.083 184 L CA 2.001 56.831 54.840 -0.018 0.000 0.752 184 L CB -0.461 41.563 42.059 -0.057 0.000 0.899 184 L HN 0.367 nan 8.230 nan 0.000 0.433 185 M N -1.012 118.602 119.600 0.025 0.000 2.175 185 M HA -0.203 4.270 4.480 -0.011 0.000 0.264 185 M C 2.328 178.705 176.300 0.128 0.000 1.063 185 M CA 1.500 56.844 55.300 0.073 0.000 1.119 185 M CB 0.027 32.645 32.600 0.030 0.000 1.377 185 M HN 0.175 nan 8.290 nan 0.000 0.415 186 Q N 0.156 120.031 119.800 0.126 0.000 2.119 186 Q HA -0.054 4.279 4.340 -0.011 0.000 0.201 186 Q C 2.162 178.305 176.000 0.239 0.000 0.972 186 Q CA 1.731 57.652 55.803 0.198 0.000 0.847 186 Q CB -0.651 28.300 28.738 0.356 0.000 0.903 186 Q HN 0.688 nan 8.270 nan 0.000 0.433 187 A N 0.006 122.943 122.820 0.195 0.000 1.902 187 A HA -0.223 4.091 4.320 -0.011 0.000 0.217 187 A C 1.987 179.682 177.584 0.185 0.000 1.181 187 A CA 1.468 53.613 52.037 0.179 0.000 0.623 187 A CB -0.858 18.201 19.000 0.097 0.000 0.818 187 A HN 0.413 nan 8.150 nan 0.000 0.443 188 Y N 0.531 120.845 120.300 0.024 0.000 2.181 188 Y HA -0.189 4.355 4.550 -0.010 0.000 0.288 188 Y C 2.488 178.369 175.900 -0.032 0.000 1.146 188 Y CA 1.951 60.047 58.100 -0.006 0.000 1.164 188 Y CB -0.316 38.132 38.460 -0.020 0.000 0.982 188 Y HN 0.292 nan 8.280 nan 0.000 0.515 189 R N -0.364 120.078 120.500 -0.097 0.000 2.127 189 R HA -0.233 4.101 4.340 -0.011 0.000 0.238 189 R C 1.658 177.656 176.300 -0.504 0.000 1.134 189 R CA 2.196 58.098 56.100 -0.329 0.000 0.975 189 R CB -1.040 29.080 30.300 -0.299 0.000 0.865 189 R HN 0.547 nan 8.270 nan 0.000 0.447 190 W N -0.165 121.089 121.300 -0.076 0.000 2.640 190 W HA 0.154 4.807 4.660 -0.011 0.000 0.268 190 W C 2.322 178.779 176.519 -0.103 0.000 1.263 190 W CA 0.052 57.349 57.345 -0.080 0.000 1.344 190 W CB -0.124 29.282 29.460 -0.090 0.000 1.093 190 W HN -0.023 nan 8.180 nan 0.000 0.603 191 M N 0.255 119.866 119.600 0.017 0.000 2.117 191 M HA -0.144 4.330 4.480 -0.011 0.000 0.262 191 M C 1.810 178.028 176.300 -0.137 0.000 1.065 191 M CA 1.709 56.985 55.300 -0.040 0.000 1.114 191 M CB -0.519 32.062 32.600 -0.031 0.000 1.361 191 M HN 0.052 nan 8.290 nan 0.000 0.408 192 I N -2.976 117.408 120.570 -0.309 0.000 3.875 192 I HA 0.176 4.340 4.170 -0.011 0.000 0.329 192 I C 0.171 176.166 176.117 -0.203 0.000 1.295 192 I CA -0.394 60.735 61.300 -0.286 0.000 1.129 192 I CB -0.349 37.383 38.000 -0.446 0.000 1.008 192 I HN -0.069 nan 8.210 nan 0.000 0.413 193 D N 2.557 122.855 120.400 -0.170 0.000 2.371 193 D HA -0.007 4.627 4.640 -0.011 0.000 0.256 193 D C 1.498 177.767 176.300 -0.052 0.000 1.193 193 D CA 0.511 54.431 54.000 -0.133 0.000 0.881 193 D CB 1.604 42.325 40.800 -0.132 0.000 1.143 193 D HN 0.390 nan 8.370 nan 0.000 0.473 194 S N 4.146 119.814 115.700 -0.054 0.000 2.440 194 S HA -0.173 4.290 4.470 -0.011 0.000 0.238 194 S C 1.562 176.152 174.600 -0.016 0.000 1.010 194 S CA 0.701 58.882 58.200 -0.032 0.000 0.972 194 S CB -0.011 63.169 63.200 -0.033 0.000 0.774 194 S HN 0.538 nan 8.310 nan 0.000 0.501 195 R N 1.102 121.605 120.500 0.006 0.000 2.275 195 R HA 0.228 4.561 4.340 -0.011 0.000 0.199 195 R C 0.387 176.705 176.300 0.030 0.000 0.989 195 R CA 0.488 56.589 56.100 0.001 0.000 1.016 195 R CB -0.058 30.282 30.300 0.066 0.000 0.918 195 R HN 0.524 nan 8.270 nan 0.000 0.473 196 D N 0.633 121.089 120.400 0.094 0.000 2.264 196 D HA -0.003 4.631 4.640 -0.011 0.000 0.250 196 D C -0.407 175.965 176.300 0.119 0.000 1.113 196 D CA -0.038 54.054 54.000 0.152 0.000 0.871 196 D CB 1.156 42.104 40.800 0.246 0.000 1.167 196 D HN -0.001 nan 8.370 nan 0.000 0.447 197 D N 3.033 123.543 120.400 0.184 0.000 2.368 197 D HA -0.016 4.617 4.640 -0.011 0.000 0.218 197 D C -0.005 176.302 176.300 0.012 0.000 1.112 197 D CA 0.075 54.131 54.000 0.093 0.000 0.834 197 D CB 0.264 41.093 40.800 0.048 0.000 0.953 197 D HN 0.463 nan 8.370 nan 0.000 0.505 198 Y N 0.605 120.894 120.300 -0.019 0.000 2.751 198 Y HA 0.129 4.673 4.550 -0.011 0.000 0.289 198 Y C 1.892 177.765 175.900 -0.045 0.000 1.110 198 Y CA -0.299 57.781 58.100 -0.033 0.000 1.251 198 Y CB 0.077 38.509 38.460 -0.047 0.000 1.178 198 Y HN -0.174 nan 8.280 nan 0.000 0.540 199 T N -0.930 113.637 114.554 0.021 0.000 2.635 199 T HA -0.279 4.064 4.350 -0.011 0.000 0.267 199 T C 1.844 176.481 174.700 -0.105 0.000 1.040 199 T CA 1.947 64.032 62.100 -0.026 0.000 1.156 199 T CB 0.006 68.850 68.868 -0.039 0.000 0.863 199 T HN 0.504 nan 8.240 nan 0.000 0.430 200 E N 0.722 120.847 120.200 -0.125 0.000 2.085 200 E HA -0.217 4.127 4.350 -0.011 0.000 0.194 200 E C 2.122 178.625 176.600 -0.162 0.000 0.994 200 E CA 1.296 57.579 56.400 -0.194 0.000 0.801 200 E CB 0.002 29.667 29.700 -0.058 0.000 0.743 200 E HN 0.500 nan 8.360 nan 0.000 0.453 201 E N 0.150 120.313 120.200 -0.062 0.000 2.106 201 E HA -0.135 4.209 4.350 -0.011 0.000 0.192 201 E C 2.122 178.717 176.600 -0.009 0.000 0.984 201 E CA 0.974 57.377 56.400 0.005 0.000 0.806 201 E CB -0.041 29.721 29.700 0.103 0.000 0.750 201 E HN 0.190 nan 8.360 nan 0.000 0.458 202 R N 0.098 120.588 120.500 -0.016 0.000 2.096 202 R HA -0.071 4.263 4.340 -0.011 0.000 0.235 202 R C 2.323 178.584 176.300 -0.065 0.000 1.127 202 R CA 1.028 57.113 56.100 -0.026 0.000 0.968 202 R CB -0.396 29.904 30.300 0.001 0.000 0.861 202 R HN 0.187 nan 8.270 nan 0.000 0.440 203 L N 0.102 121.226 121.223 -0.165 0.000 2.056 203 L HA -0.100 4.234 4.340 -0.011 0.000 0.207 203 L C 2.674 179.471 176.870 -0.122 0.000 1.078 203 L CA 1.100 55.793 54.840 -0.245 0.000 0.749 203 L CB -0.537 41.114 42.059 -0.680 0.000 0.901 203 L HN 0.219 nan 8.230 nan 0.000 0.433 204 A N -0.475 122.294 122.820 -0.085 0.000 1.978 204 A HA -0.303 4.011 4.320 -0.011 0.000 0.220 204 A C 2.259 179.892 177.584 0.081 0.000 1.170 204 A CA 1.896 53.983 52.037 0.084 0.000 0.636 204 A CB -0.618 18.439 19.000 0.096 0.000 0.810 204 A HN 0.540 nan 8.150 nan 0.000 0.448 205 Q N -0.378 119.445 119.800 0.039 0.000 2.291 205 Q HA -0.057 4.276 4.340 -0.011 0.000 0.206 205 Q C 1.193 177.232 176.000 0.065 0.000 0.976 205 Q CA 1.098 56.928 55.803 0.045 0.000 0.875 205 Q CB -0.201 28.546 28.738 0.015 0.000 0.927 205 Q HN 0.703 nan 8.270 nan 0.000 0.450 206 L N 0.838 122.100 121.223 0.064 0.000 2.611 206 L HA 0.127 4.460 4.340 -0.011 0.000 0.229 206 L C 0.415 177.378 176.870 0.156 0.000 1.137 206 L CA -0.208 54.676 54.840 0.073 0.000 0.901 206 L CB 0.207 42.263 42.059 -0.005 0.000 1.098 206 L HN 0.047 nan 8.230 nan 0.000 0.456 207 Q N 2.551 122.460 119.800 0.181 0.000 3.026 207 Q HA 0.130 4.464 4.340 -0.011 0.000 0.258 207 Q C -0.843 175.275 176.000 0.197 0.000 1.388 207 Q CA 0.282 56.221 55.803 0.226 0.000 1.000 207 Q CB 0.021 28.877 28.738 0.197 0.000 1.634 207 Q HN 0.547 nan 8.270 nan 0.000 0.571 208 D N -2.020 118.525 120.400 0.241 0.000 2.671 208 D HA 0.269 4.902 4.640 -0.011 0.000 0.273 208 D C -2.441 173.998 176.300 0.231 0.000 1.264 208 D CA -1.389 52.736 54.000 0.209 0.000 0.788 208 D CB 0.819 41.750 40.800 0.218 0.000 1.324 208 D HN -0.200 nan 8.370 nan 0.000 0.424 209 P HA 0.141 nan 4.420 nan 0.000 0.226 209 P C 0.170 177.347 177.300 -0.206 0.000 1.153 209 P CA 0.750 63.785 63.100 -0.109 0.000 0.777 209 P CB 0.043 31.518 31.700 -0.375 0.000 0.794 210 F N -1.384 118.671 119.950 0.175 0.000 2.537 210 F HA 0.089 4.609 4.527 -0.011 0.000 0.277 210 F C 2.427 178.360 175.800 0.221 0.000 1.013 210 F CA 0.368 58.468 58.000 0.166 0.000 1.332 210 F CB -1.048 38.040 39.000 0.147 0.000 1.108 210 F HN -0.315 nan 8.300 nan 0.000 0.679 211 S N 1.064 116.996 115.700 0.387 0.000 2.393 211 S HA -0.270 4.194 4.470 -0.011 0.000 0.235 211 S C 1.819 176.576 174.600 0.263 0.000 1.061 211 S CA 2.401 60.763 58.200 0.270 0.000 1.129 211 S CB -0.648 62.649 63.200 0.161 0.000 1.011 211 S HN 0.356 nan 8.310 nan 0.000 0.436 212 L N -1.225 120.066 121.223 0.113 0.000 2.547 212 L HA 0.375 4.708 4.340 -0.011 0.000 0.218 212 L C 1.289 178.083 176.870 -0.127 0.000 1.048 212 L CA 0.884 55.694 54.840 -0.050 0.000 0.859 212 L CB -0.389 41.441 42.059 -0.382 0.000 1.128 212 L HN 0.170 nan 8.230 nan 0.000 0.483 213 Y N 0.043 120.373 120.300 0.049 0.000 2.632 213 Y HA 0.119 4.663 4.550 -0.009 0.000 0.301 213 Y C 1.862 177.614 175.900 -0.246 0.000 1.172 213 Y CA 0.162 58.219 58.100 -0.072 0.000 1.328 213 Y CB -0.387 38.042 38.460 -0.052 0.000 1.016 213 Y HN 0.097 nan 8.280 nan 0.000 0.529 214 R N -0.657 119.653 120.500 -0.316 0.000 2.275 214 R HA 0.012 4.345 4.340 -0.011 0.000 0.199 214 R C 0.460 176.068 176.300 -1.154 0.000 0.989 214 R CA -0.071 55.618 56.100 -0.684 0.000 1.016 214 R CB -0.949 28.930 30.300 -0.702 0.000 0.918 214 R HN 0.241 nan 8.270 nan 0.000 0.473 215 C N 2.725 121.541 119.300 -0.806 0.000 2.651 215 C HA 0.067 4.521 4.460 -0.011 0.000 0.410 215 C C 0.799 175.478 174.990 -0.517 0.000 1.372 215 C CA -0.272 58.438 59.018 -0.513 0.000 1.707 215 C CB -0.581 27.092 27.740 -0.112 0.000 2.501 215 C HN 0.428 nan 8.230 nan 0.000 0.598 216 H N 3.493 122.513 119.070 -0.084 0.000 2.467 216 H HA 0.172 4.723 4.556 -0.008 0.000 0.275 216 H C 1.122 176.428 175.328 -0.036 0.000 1.131 216 H CA 0.525 56.544 56.048 -0.048 0.000 0.989 216 H CB -0.330 29.402 29.762 -0.050 0.000 1.696 216 H HN 0.919 nan 8.280 nan 0.000 0.574 217 T N 0.713 115.279 114.554 0.021 0.000 3.996 217 T HA -0.191 4.152 4.350 -0.011 0.000 0.348 217 T C 1.617 176.317 174.700 -0.001 0.000 0.757 217 T CA 0.711 62.814 62.100 0.006 0.000 1.898 217 T CB -1.909 66.969 68.868 0.017 0.000 1.861 217 T HN 0.464 nan 8.240 nan 0.000 0.821 218 I N -0.279 120.283 120.570 -0.014 0.000 2.361 218 I HA -0.122 4.041 4.170 -0.011 0.000 0.251 218 I C 1.674 177.764 176.117 -0.045 0.000 1.133 218 I CA 1.075 62.357 61.300 -0.031 0.000 1.413 218 I CB -0.160 37.800 38.000 -0.066 0.000 1.073 218 I HN 0.428 nan 8.210 nan 0.000 0.424 219 M N -0.444 119.126 119.600 -0.050 0.000 2.872 219 M HA -0.254 4.220 4.480 -0.011 0.000 0.200 219 M C 0.700 176.965 176.300 -0.058 0.000 0.582 219 M CA 0.460 55.731 55.300 -0.048 0.000 0.706 219 M CB -2.467 30.112 32.600 -0.034 0.000 2.560 219 M HN 0.299 nan 8.290 nan 0.000 0.476 220 N N 0.298 118.948 118.700 -0.083 0.000 2.270 220 N HA -0.020 4.713 4.740 -0.011 0.000 0.181 220 N C 1.679 177.141 175.510 -0.079 0.000 1.016 220 N CA 1.805 54.801 53.050 -0.089 0.000 0.870 220 N CB -0.232 38.168 38.487 -0.145 0.000 0.979 220 N HN 0.830 nan 8.380 nan 0.000 0.431 221 C N -1.113 118.135 119.300 -0.087 0.000 2.413 221 C HA -0.061 4.392 4.460 -0.011 0.000 0.277 221 C C 2.509 177.464 174.990 -0.060 0.000 1.228 221 C CA 0.970 59.941 59.018 -0.079 0.000 1.731 221 C CB -1.371 26.321 27.740 -0.080 0.000 2.042 221 C HN 0.278 nan 8.230 nan 0.000 0.468 222 T N 0.574 115.097 114.554 -0.052 0.000 2.833 222 T HA -0.159 4.185 4.350 -0.011 0.000 0.269 222 T C 2.118 176.796 174.700 -0.036 0.000 1.054 222 T CA 1.801 63.876 62.100 -0.042 0.000 1.135 222 T CB -0.498 68.347 68.868 -0.038 0.000 0.869 222 T HN 0.713 nan 8.240 nan 0.000 0.466 223 R N 0.318 120.797 120.500 -0.036 0.000 2.115 223 R HA -0.040 4.294 4.340 -0.011 0.000 0.230 223 R C 2.279 178.563 176.300 -0.026 0.000 1.111 223 R CA 1.492 57.575 56.100 -0.028 0.000 0.976 223 R CB -0.301 29.983 30.300 -0.026 0.000 0.870 223 R HN 0.195 nan 8.270 nan 0.000 0.445 224 T N -0.588 113.947 114.554 -0.032 0.000 3.044 224 T HA 0.068 4.411 4.350 -0.011 0.000 0.250 224 T C 0.320 175.001 174.700 -0.031 0.000 1.081 224 T CA -0.011 62.072 62.100 -0.027 0.000 1.040 224 T CB -0.359 68.492 68.868 -0.028 0.000 0.962 224 T HN 0.368 nan 8.240 nan 0.000 0.506 225 C N 5.116 124.395 119.300 -0.036 0.000 2.601 225 C HA 0.209 4.662 4.460 -0.011 0.000 0.405 225 C C -0.275 174.696 174.990 -0.032 0.000 1.441 225 C CA -1.590 57.405 59.018 -0.038 0.000 1.555 225 C CB 0.600 28.315 27.740 -0.041 0.000 2.450 225 C HN 0.403 nan 8.230 nan 0.000 0.614 226 P HA -0.049 nan 4.420 nan 0.000 0.233 226 P C 0.704 177.986 177.300 -0.030 0.000 1.167 226 P CA 1.249 64.333 63.100 -0.027 0.000 0.770 226 P CB 0.051 31.735 31.700 -0.026 0.000 0.837 227 K N -0.689 119.688 120.400 -0.039 0.000 2.374 227 K HA 0.209 4.522 4.320 -0.011 0.000 0.196 227 K C 1.269 177.841 176.600 -0.047 0.000 1.023 227 K CA 0.449 56.708 56.287 -0.047 0.000 1.103 227 K CB -0.368 32.094 32.500 -0.063 0.000 0.848 227 K HN 0.201 nan 8.250 nan 0.000 0.528 228 G N 1.833 110.610 108.800 -0.038 0.000 2.198 228 G HA2 -0.241 3.712 3.960 -0.011 0.000 0.260 228 G HA3 -0.241 3.712 3.960 -0.011 0.000 0.260 228 G C 0.024 174.903 174.900 -0.036 0.000 1.025 228 G CA 0.036 45.116 45.100 -0.033 0.000 0.769 228 G HN 0.092 nan 8.290 nan 0.000 0.507 229 L N -0.151 121.047 121.223 -0.042 0.000 2.488 229 L HA 0.628 4.961 4.340 -0.011 0.000 0.249 229 L C 0.708 177.558 176.870 -0.034 0.000 1.151 229 L CA -1.011 53.804 54.840 -0.041 0.000 0.806 229 L CB 0.886 42.914 42.059 -0.051 0.000 1.261 229 L HN 0.191 nan 8.230 nan 0.000 0.484 230 N N 1.029 119.711 118.700 -0.030 0.000 2.790 230 N HA 0.254 4.988 4.740 -0.011 0.000 0.256 230 N C -2.170 173.315 175.510 -0.041 0.000 1.409 230 N CA -1.352 51.678 53.050 -0.033 0.000 0.799 230 N CB 1.409 39.879 38.487 -0.028 0.000 1.170 230 N HN 0.223 nan 8.380 nan 0.000 0.507 231 P HA 0.001 nan 4.420 nan 0.000 0.221 231 P C 1.336 178.594 177.300 -0.070 0.000 1.150 231 P CA 0.667 63.736 63.100 -0.053 0.000 0.800 231 P CB 0.312 31.981 31.700 -0.051 0.000 0.787 232 G N 1.102 109.866 108.800 -0.061 0.000 2.421 232 G HA2 -0.267 3.687 3.960 -0.011 0.000 0.216 232 G HA3 -0.267 3.687 3.960 -0.011 0.000 0.216 232 G C 1.751 176.603 174.900 -0.080 0.000 1.171 232 G CA 0.886 45.950 45.100 -0.061 0.000 0.775 232 G HN 0.289 nan 8.290 nan 0.000 0.543 233 K N 0.536 120.888 120.400 -0.080 0.000 2.057 233 K HA 0.033 4.347 4.320 -0.011 0.000 0.207 233 K C 2.790 179.279 176.600 -0.185 0.000 1.049 233 K CA 1.229 57.457 56.287 -0.098 0.000 0.931 233 K CB -0.303 32.157 32.500 -0.066 0.000 0.714 233 K HN 0.212 nan 8.250 nan 0.000 0.440 234 A N 1.190 123.884 122.820 -0.209 0.000 1.933 234 A HA -0.127 4.186 4.320 -0.011 0.000 0.218 234 A C 2.045 179.358 177.584 -0.452 0.000 1.175 234 A CA 1.363 53.146 52.037 -0.423 0.000 0.628 234 A CB -0.497 18.383 19.000 -0.200 0.000 0.814 234 A HN 0.347 nan 8.150 nan 0.000 0.444 235 I N -0.401 120.030 120.570 -0.232 0.000 2.315 235 I HA -0.243 3.921 4.170 -0.011 0.000 0.248 235 I C 2.917 178.933 176.117 -0.169 0.000 1.117 235 I CA 0.913 62.111 61.300 -0.171 0.000 1.404 235 I CB -0.255 37.692 38.000 -0.087 0.000 1.071 235 I HN 0.357 nan 8.210 nan 0.000 0.419 236 A N 0.303 123.031 122.820 -0.152 0.000 1.933 236 A HA -0.182 4.132 4.320 -0.011 0.000 0.218 236 A C 2.197 179.702 177.584 -0.131 0.000 1.175 236 A CA 1.397 53.371 52.037 -0.105 0.000 0.628 236 A CB -0.351 18.604 19.000 -0.075 0.000 0.814 236 A HN 0.303 nan 8.150 nan 0.000 0.444 237 E N -0.015 120.033 120.200 -0.253 0.000 2.150 237 E HA -0.111 4.232 4.350 -0.011 0.000 0.193 237 E C 1.910 178.407 176.600 -0.170 0.000 0.985 237 E CA 0.850 57.098 56.400 -0.253 0.000 0.814 237 E CB -0.356 29.053 29.700 -0.485 0.000 0.752 237 E HN 0.752 nan 8.360 nan 0.000 0.466 238 I N 0.838 121.269 120.570 -0.231 0.000 2.252 238 I HA -0.260 3.903 4.170 -0.011 0.000 0.245 238 I C 2.269 178.378 176.117 -0.012 0.000 1.102 238 I CA 1.066 62.327 61.300 -0.065 0.000 1.385 238 I CB -0.153 37.801 38.000 -0.076 0.000 1.064 238 I HN 0.004 nan 8.210 nan 0.000 0.414 239 K N 0.980 121.360 120.400 -0.034 0.000 2.063 239 K HA -0.212 4.101 4.320 -0.011 0.000 0.208 239 K C 2.110 178.767 176.600 0.095 0.000 1.048 239 K CA 1.506 57.823 56.287 0.051 0.000 0.928 239 K CB -0.123 32.416 32.500 0.066 0.000 0.713 239 K HN 0.248 nan 8.250 nan 0.000 0.442 240 K N 0.308 120.741 120.400 0.056 0.000 2.057 240 K HA -0.072 4.242 4.320 -0.011 0.000 0.207 240 K C 2.126 178.790 176.600 0.108 0.000 1.049 240 K CA 1.474 57.804 56.287 0.072 0.000 0.931 240 K CB -0.054 32.473 32.500 0.046 0.000 0.714 240 K HN 0.128 nan 8.250 nan 0.000 0.440 241 M N -0.017 119.654 119.600 0.117 0.000 2.175 241 M HA -0.102 4.371 4.480 -0.011 0.000 0.264 241 M C 2.118 178.580 176.300 0.269 0.000 1.063 241 M CA 1.173 56.568 55.300 0.159 0.000 1.119 241 M CB -0.082 32.594 32.600 0.127 0.000 1.377 241 M HN 0.119 nan 8.290 nan 0.000 0.415 242 M N -0.235 119.516 119.600 0.253 0.000 2.213 242 M HA -0.102 4.372 4.480 -0.011 0.000 0.263 242 M C 2.329 178.829 176.300 0.334 0.000 1.062 242 M CA 1.512 57.053 55.300 0.401 0.000 1.105 242 M CB -1.130 31.658 32.600 0.313 0.000 1.385 242 M HN 0.330 nan 8.290 nan 0.000 0.417 243 A N -0.191 122.755 122.820 0.210 0.000 2.067 243 A HA -0.042 4.272 4.320 -0.011 0.000 0.217 243 A C 2.081 179.707 177.584 0.069 0.000 1.156 243 A CA 1.767 53.873 52.037 0.114 0.000 0.683 243 A CB -0.612 18.444 19.000 0.093 0.000 0.808 243 A HN 0.576 nan 8.150 nan 0.000 0.455 244 T N -3.710 110.912 114.554 0.114 0.000 3.010 244 T HA 0.242 4.585 4.350 -0.011 0.000 0.257 244 T C 0.555 175.311 174.700 0.094 0.000 1.020 244 T CA 0.010 62.156 62.100 0.077 0.000 0.938 244 T CB -0.629 68.287 68.868 0.081 0.000 1.049 244 T HN 0.478 nan 8.240 nan 0.000 0.522 245 Y N 2.421 122.743 120.300 0.038 0.000 2.379 245 Y HA 0.632 5.175 4.550 -0.011 0.000 0.337 245 Y C 0.061 175.975 175.900 0.024 0.000 1.238 245 Y CA -1.272 56.847 58.100 0.031 0.000 1.405 245 Y CB 0.707 39.189 38.460 0.037 0.000 1.310 245 Y HN -0.088 nan 8.280 nan 0.000 0.569 246 K N 0.000 120.467 120.400 0.111 0.000 2.780 246 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 246 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 246 K CB 0.000 32.512 32.500 0.020 0.000 1.064 246 K HN 0.000 nan 8.250 nan 0.000 0.543