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 3hmx_1_A DATA FIRST_RESID 1 DATA SEQUENCE IWELKKDVYV VELDWYPDAP GEMVVLTcDT PEEDGITWTL DQSSEVLGSG DATA SEQUENCE KTLTIQVKEF GDAGQYTcHK GGEVLSHSLL LLHKKEDGIW STDILKDQKE DATA SEQUENCE PKNKTFLRcE AKNYSGRFTc WWLTTISTDL TFSVKSSRGS SDPQGVTcGA DATA SEQUENCE ATLSAERVRG DNKEYEYSVE cQEDSACPAA EESLPIEVMV DAVHKLKYEN DATA SEQUENCE YTSSFFIRDI IKPDPPKNLQ LKPLKNSRQV EVSWEYPDTW STPHSYFSLT DATA SEQUENCE FCVQVQXXXX XXXKDRVFTD KTSATVICRX XXSISVRAQD RYYSSSWSEW DATA SEQUENCE ASVPC 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.209 176.117 0.154 0.000 1.063 1 I CA 0.000 61.318 61.300 0.030 0.000 1.566 1 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 2 W N 5.470 126.781 121.300 0.018 0.000 2.967 2 W HA 0.643 5.305 4.660 0.003 0.000 0.342 2 W C -1.298 175.262 176.519 0.069 0.000 1.162 2 W CA -0.923 56.439 57.345 0.029 0.000 1.085 2 W CB 0.984 30.430 29.460 -0.025 0.000 1.460 2 W HN 0.573 nan 8.180 nan 0.000 0.584 3 E N 1.143 121.548 120.200 0.342 0.000 2.197 3 E HA 0.264 4.616 4.350 0.003 0.000 0.281 3 E C -0.533 176.115 176.600 0.079 0.000 0.995 3 E CA -0.506 55.940 56.400 0.077 0.000 0.808 3 E CB 1.775 31.515 29.700 0.066 0.000 1.093 3 E HN 0.385 nan 8.360 nan 0.000 0.394 4 L N 4.627 125.734 121.223 -0.194 0.000 2.140 4 L HA 0.274 4.616 4.340 0.003 0.000 0.201 4 L C 0.246 177.071 176.870 -0.075 0.000 1.191 4 L CA 1.277 56.051 54.840 -0.110 0.000 0.825 4 L CB -0.420 41.461 42.059 -0.297 0.000 0.970 4 L HN 0.434 nan 8.230 nan 0.000 0.477 5 K N -0.120 120.197 120.400 -0.139 0.000 2.362 5 K HA 0.219 4.540 4.320 0.003 0.000 0.245 5 K C -0.560 175.929 176.600 -0.186 0.000 1.040 5 K CA -0.480 55.739 56.287 -0.113 0.000 0.961 5 K CB 0.266 32.715 32.500 -0.086 0.000 1.252 5 K HN -0.121 nan 8.250 nan 0.000 0.503 6 K N 1.745 122.062 120.400 -0.138 0.000 2.416 6 K HA -0.022 4.299 4.320 0.003 0.000 0.283 6 K C -0.813 175.646 176.600 -0.234 0.000 1.037 6 K CA 0.739 56.927 56.287 -0.165 0.000 0.995 6 K CB 0.024 32.470 32.500 -0.090 0.000 0.938 6 K HN 0.559 nan 8.250 nan 0.000 0.475 7 D N 1.559 121.737 120.400 -0.370 0.000 3.090 7 D HA -0.144 4.497 4.640 0.003 0.000 0.215 7 D C -1.195 174.866 176.300 -0.398 0.000 1.140 7 D CA 0.961 54.747 54.000 -0.356 0.000 0.937 7 D CB -1.072 39.544 40.800 -0.307 0.000 1.108 7 D HN 0.218 nan 8.370 nan 0.000 0.420 8 V N 1.369 120.883 119.914 -0.666 0.000 2.447 8 V HA 0.427 4.549 4.120 0.003 0.000 0.292 8 V C -0.419 175.270 176.094 -0.675 0.000 1.021 8 V CA -0.778 61.245 62.300 -0.462 0.000 0.850 8 V CB 1.351 33.028 31.823 -0.244 0.000 1.005 8 V HN -0.014 nan 8.190 nan 0.000 0.426 9 Y N 2.828 123.020 120.300 -0.180 0.000 2.468 9 Y HA 0.756 5.308 4.550 0.002 0.000 0.342 9 Y C -0.020 175.605 175.900 -0.460 0.000 1.021 9 Y CA -1.232 56.686 58.100 -0.304 0.000 1.079 9 Y CB 2.043 40.385 38.460 -0.196 0.000 1.226 9 Y HN 0.334 nan 8.280 nan 0.000 0.460 10 V N 3.770 123.279 119.914 -0.675 0.000 2.459 10 V HA 0.607 4.729 4.120 0.003 0.000 0.295 10 V C -0.647 175.086 176.094 -0.603 0.000 1.029 10 V CA -0.866 60.937 62.300 -0.829 0.000 0.874 10 V CB 1.732 32.598 31.823 -1.594 0.000 0.985 10 V HN 0.639 nan 8.190 nan 0.000 0.438 11 V N 2.956 122.699 119.914 -0.285 0.000 2.555 11 V HA 0.740 4.862 4.120 0.003 0.000 0.302 11 V C -0.414 175.667 176.094 -0.021 0.000 1.038 11 V CA -0.578 61.644 62.300 -0.131 0.000 0.887 11 V CB 1.840 33.607 31.823 -0.093 0.000 0.991 11 V HN 0.960 nan 8.190 nan 0.000 0.434 12 E N 6.007 126.266 120.200 0.098 0.000 2.191 12 E HA 0.733 5.084 4.350 0.003 0.000 0.278 12 E C -1.230 175.413 176.600 0.070 0.000 0.972 12 E CA -0.899 55.629 56.400 0.214 0.000 0.804 12 E CB 2.027 32.013 29.700 0.478 0.000 1.110 12 E HN 0.774 nan 8.360 nan 0.000 0.394 13 L N -1.083 120.110 121.223 -0.051 0.000 2.472 13 L HA 0.525 4.866 4.340 0.003 0.000 0.260 13 L C -0.768 175.924 176.870 -0.296 0.000 0.963 13 L CA -0.981 53.752 54.840 -0.179 0.000 0.829 13 L CB 1.666 43.571 42.059 -0.256 0.000 1.348 13 L HN 0.405 nan 8.230 nan 0.000 0.408 14 D N 1.088 121.399 120.400 -0.148 0.000 2.304 14 D HA 0.174 4.816 4.640 0.003 0.000 0.247 14 D C -0.666 175.715 176.300 0.136 0.000 1.089 14 D CA -0.106 53.879 54.000 -0.026 0.000 0.910 14 D CB 1.410 42.346 40.800 0.227 0.000 1.199 14 D HN 0.822 nan 8.370 nan 0.000 0.426 15 W N 3.657 124.968 121.300 0.017 0.000 3.269 15 W HA 0.041 4.703 4.660 0.003 0.000 0.413 15 W C -0.135 176.409 176.519 0.041 0.000 1.057 15 W CA -0.948 56.391 57.345 -0.011 0.000 1.953 15 W CB 0.238 29.696 29.460 -0.003 0.000 1.053 15 W HN 0.361 nan 8.180 nan 0.000 0.753 16 Y N -1.269 119.159 120.300 0.213 0.000 2.359 16 Y HA 0.327 4.879 4.550 0.003 0.000 0.334 16 Y C -1.891 174.045 175.900 0.059 0.000 1.058 16 Y CA -3.795 54.357 58.100 0.087 0.000 1.244 16 Y CB -0.179 38.307 38.460 0.043 0.000 1.187 16 Y HN -0.161 nan 8.280 nan 0.000 0.510 17 P HA -0.209 nan 4.420 nan 0.000 0.215 17 P C -0.080 177.152 177.300 -0.113 0.000 1.163 17 P CA 2.218 65.265 63.100 -0.089 0.000 0.894 17 P CB 0.001 31.673 31.700 -0.046 0.000 0.791 18 D N -1.264 119.109 120.400 -0.046 0.000 3.038 18 D HA 0.360 5.002 4.640 0.003 0.000 0.243 18 D C -0.079 176.129 176.300 -0.154 0.000 1.245 18 D CA -0.350 53.625 54.000 -0.042 0.000 0.871 18 D CB -0.718 40.112 40.800 0.050 0.000 1.089 18 D HN 0.118 nan 8.370 nan 0.000 0.464 19 A N 0.824 123.383 122.820 -0.435 0.000 2.355 19 A HA 0.723 5.044 4.320 0.003 0.000 0.324 19 A C -2.479 174.945 177.584 -0.266 0.000 1.117 19 A CA -1.480 50.170 52.037 -0.644 0.000 0.785 19 A CB 1.098 19.144 19.000 -1.590 0.000 1.254 19 A HN 0.112 nan 8.150 nan 0.000 0.453 20 P HA 0.517 nan 4.420 nan 0.000 0.289 20 P C 0.372 177.639 177.300 -0.055 0.000 1.299 20 P CA -0.149 62.907 63.100 -0.073 0.000 0.766 20 P CB 0.641 32.317 31.700 -0.039 0.000 1.226 21 G N -1.225 107.555 108.800 -0.034 0.000 2.705 21 G HA2 0.487 4.449 3.960 0.003 0.000 0.299 21 G HA3 0.487 4.449 3.960 0.003 0.000 0.299 21 G C -1.289 173.589 174.900 -0.037 0.000 1.315 21 G CA -0.470 44.611 45.100 -0.032 0.000 1.045 21 G HN 0.541 nan 8.290 nan 0.000 0.517 22 E N -0.620 119.553 120.200 -0.045 0.000 2.171 22 E HA 0.417 4.769 4.350 0.003 0.000 0.271 22 E C -0.234 176.327 176.600 -0.064 0.000 0.916 22 E CA -0.718 55.653 56.400 -0.047 0.000 0.774 22 E CB 1.355 31.027 29.700 -0.046 0.000 1.128 22 E HN 0.432 nan 8.360 nan 0.000 0.403 23 M N 7.082 126.644 119.600 -0.064 0.000 2.319 23 M HA 0.223 4.705 4.480 0.003 0.000 0.343 23 M C -1.356 174.879 176.300 -0.108 0.000 1.364 23 M CA -0.509 54.741 55.300 -0.084 0.000 1.292 23 M CB 0.470 33.028 32.600 -0.070 0.000 1.432 23 M HN 0.399 nan 8.290 nan 0.000 0.448 24 V N 5.878 125.704 119.914 -0.147 0.000 2.612 24 V HA 0.644 4.766 4.120 0.003 0.000 0.301 24 V C -1.069 174.881 176.094 -0.241 0.000 1.046 24 V CA -0.422 61.766 62.300 -0.187 0.000 0.946 24 V CB 1.995 33.690 31.823 -0.213 0.000 1.003 24 V HN 0.601 nan 8.190 nan 0.000 0.459 25 V N 7.401 127.172 119.914 -0.239 0.000 2.334 25 V HA 0.418 4.539 4.120 0.003 0.000 0.281 25 V C 0.002 175.913 176.094 -0.305 0.000 1.016 25 V CA -0.464 61.680 62.300 -0.261 0.000 0.832 25 V CB 1.158 32.872 31.823 -0.182 0.000 0.999 25 V HN 0.799 nan 8.190 nan 0.000 0.439 26 L N 5.020 125.992 121.223 -0.418 0.000 2.281 26 L HA 0.467 4.808 4.340 0.003 0.000 0.285 26 L C 0.499 177.246 176.870 -0.206 0.000 1.074 26 L CA 0.038 54.644 54.840 -0.390 0.000 0.817 26 L CB 1.027 42.727 42.059 -0.598 0.000 1.168 26 L HN 0.571 nan 8.230 nan 0.000 0.434 27 T N 1.108 115.651 114.554 -0.018 0.000 2.907 27 T HA 0.215 4.566 4.350 0.003 0.000 0.284 27 T C -0.305 174.561 174.700 0.277 0.000 1.004 27 T CA -0.461 61.712 62.100 0.121 0.000 1.063 27 T CB 1.871 70.764 68.868 0.041 0.000 0.992 27 T HN 0.592 nan 8.240 nan 0.000 0.483 28 c N 2.510 121.284 118.600 0.289 0.000 2.369 28 c HA 0.294 4.866 4.570 0.003 0.000 0.358 28 c C 0.873 174.992 174.090 0.048 0.000 1.274 28 c CA -0.594 55.821 56.329 0.142 0.000 1.935 28 c CB -0.345 42.178 42.510 0.021 0.000 2.431 28 c HN 0.900 nan 8.230 nan 0.000 0.545 29 D N 3.455 123.857 120.400 0.003 0.000 2.662 29 D HA 0.156 4.798 4.640 0.003 0.000 0.228 29 D C 0.219 176.503 176.300 -0.027 0.000 1.093 29 D CA 0.722 54.715 54.000 -0.011 0.000 1.075 29 D CB -0.117 40.663 40.800 -0.033 0.000 1.122 29 D HN 0.735 nan 8.370 nan 0.000 0.475 30 T N -0.013 114.532 114.554 -0.014 0.000 2.900 30 T HA 0.479 4.831 4.350 0.003 0.000 0.303 30 T C -2.073 172.624 174.700 -0.005 0.000 1.142 30 T CA -1.540 60.548 62.100 -0.020 0.000 1.007 30 T CB 1.724 70.570 68.868 -0.037 0.000 1.156 30 T HN -0.161 nan 8.240 nan 0.000 0.490 31 P HA 0.109 nan 4.420 nan 0.000 0.215 31 P C -0.033 177.269 177.300 0.003 0.000 1.160 31 P CA 0.559 63.658 63.100 -0.001 0.000 0.869 31 P CB -0.004 31.694 31.700 -0.004 0.000 0.782 32 E N 0.821 121.020 120.200 -0.001 0.000 2.331 32 E HA 0.142 4.493 4.350 0.003 0.000 0.272 32 E C -0.375 176.230 176.600 0.009 0.000 1.036 32 E CA -0.166 56.236 56.400 0.003 0.000 0.864 32 E CB 0.643 30.342 29.700 -0.000 0.000 1.035 32 E HN 0.235 nan 8.360 nan 0.000 0.408 33 E N 2.035 122.245 120.200 0.016 0.000 2.734 33 E HA 0.090 4.442 4.350 0.003 0.000 0.211 33 E C -0.813 175.806 176.600 0.032 0.000 0.991 33 E CA -0.204 56.213 56.400 0.029 0.000 1.065 33 E CB 0.459 30.178 29.700 0.031 0.000 1.047 33 E HN 0.504 nan 8.360 nan 0.000 0.470 34 D N 0.697 121.111 120.400 0.023 0.000 2.124 34 D HA 0.049 4.691 4.640 0.003 0.000 0.286 34 D C 1.135 177.453 176.300 0.030 0.000 1.130 34 D CA 0.005 54.019 54.000 0.023 0.000 1.031 34 D CB -0.071 40.738 40.800 0.015 0.000 1.148 34 D HN 0.111 nan 8.370 nan 0.000 0.489 35 G N 0.506 109.320 108.800 0.024 0.000 2.924 35 G HA2 0.332 4.293 3.960 0.003 0.000 0.273 35 G HA3 0.332 4.293 3.960 0.003 0.000 0.273 35 G C 0.215 175.131 174.900 0.027 0.000 0.734 35 G CA -0.129 44.989 45.100 0.028 0.000 2.065 35 G HN 0.296 nan 8.290 nan 0.000 0.580 36 I N -0.209 120.383 120.570 0.036 0.000 2.793 36 I HA 0.889 5.061 4.170 0.003 0.000 0.313 36 I C -0.064 176.086 176.117 0.056 0.000 0.998 36 I CA -1.021 60.285 61.300 0.010 0.000 1.140 36 I CB 1.314 39.288 38.000 -0.043 0.000 1.327 36 I HN 0.149 nan 8.210 nan 0.000 0.491 37 T N 0.189 114.755 114.554 0.019 0.000 2.883 37 T HA 0.635 4.987 4.350 0.003 0.000 0.301 37 T C -1.458 173.292 174.700 0.084 0.000 1.158 37 T CA -0.501 61.674 62.100 0.125 0.000 1.007 37 T CB 1.371 70.291 68.868 0.087 0.000 1.186 37 T HN 0.700 nan 8.240 nan 0.000 0.499 38 W N 0.106 121.495 121.300 0.149 0.000 2.647 38 W HA 0.788 5.449 4.660 0.002 0.000 0.353 38 W C 0.436 177.069 176.519 0.190 0.000 1.080 38 W CA -0.353 57.113 57.345 0.201 0.000 1.208 38 W CB 2.199 31.757 29.460 0.163 0.000 1.396 38 W HN 0.945 nan 8.180 nan 0.000 0.573 39 T N 1.225 116.062 114.554 0.470 0.000 2.762 39 T HA 0.688 5.040 4.350 0.003 0.000 0.301 39 T C -2.251 172.572 174.700 0.204 0.000 1.299 39 T CA -0.601 61.668 62.100 0.281 0.000 1.005 39 T CB 1.105 70.130 68.868 0.262 0.000 1.377 39 T HN 0.318 nan 8.240 nan 0.000 0.504 40 L N 2.355 123.598 121.223 0.033 0.000 2.436 40 L HA 0.575 4.917 4.340 0.003 0.000 0.268 40 L C -0.083 176.716 176.870 -0.117 0.000 0.974 40 L CA 0.054 54.786 54.840 -0.179 0.000 0.826 40 L CB 1.499 43.354 42.059 -0.341 0.000 1.291 40 L HN 0.859 nan 8.230 nan 0.000 0.406 41 D N 2.112 122.434 120.400 -0.131 0.000 3.608 41 D HA -0.343 4.299 4.640 0.003 0.000 0.152 41 D C 0.511 176.788 176.300 -0.038 0.000 0.971 41 D CA 2.201 56.153 54.000 -0.081 0.000 1.072 41 D CB -0.236 40.514 40.800 -0.083 0.000 0.507 41 D HN 0.840 nan 8.370 nan 0.000 0.520 42 Q N 0.154 119.934 119.800 -0.033 0.000 2.319 42 Q HA 0.360 4.702 4.340 0.003 0.000 0.202 42 Q C 0.489 176.483 176.000 -0.011 0.000 0.896 42 Q CA 0.376 56.168 55.803 -0.017 0.000 0.942 42 Q CB 0.563 29.288 28.738 -0.022 0.000 1.083 42 Q HN 0.252 nan 8.270 nan 0.000 0.510 43 S N 0.187 115.879 115.700 -0.013 0.000 2.572 43 S HA 0.177 4.649 4.470 0.003 0.000 0.279 43 S C 0.571 175.166 174.600 -0.008 0.000 1.341 43 S CA -0.189 58.005 58.200 -0.010 0.000 1.043 43 S CB 0.674 63.868 63.200 -0.010 0.000 0.887 43 S HN 0.408 nan 8.310 nan 0.000 0.516 44 S N 2.399 118.086 115.700 -0.021 0.000 2.556 44 S HA 0.148 4.620 4.470 0.003 0.000 0.216 44 S C 0.026 174.598 174.600 -0.046 0.000 0.970 44 S CA -0.269 57.902 58.200 -0.048 0.000 0.912 44 S CB -0.048 63.122 63.200 -0.050 0.000 0.790 44 S HN 0.788 nan 8.310 nan 0.000 0.504 45 E N 2.161 122.353 120.200 -0.013 0.000 2.257 45 E HA 0.207 4.558 4.350 0.003 0.000 0.278 45 E C -0.601 176.017 176.600 0.030 0.000 1.049 45 E CA -0.304 56.099 56.400 0.004 0.000 0.876 45 E CB 0.984 30.691 29.700 0.012 0.000 1.035 45 E HN -0.021 nan 8.360 nan 0.000 0.419 46 V N 5.140 125.073 119.914 0.031 0.000 2.617 46 V HA -0.134 3.988 4.120 0.003 0.000 0.304 46 V C 1.344 177.500 176.094 0.103 0.000 1.040 46 V CA 0.777 63.123 62.300 0.076 0.000 1.149 46 V CB 0.269 32.129 31.823 0.061 0.000 0.914 46 V HN 0.711 nan 8.190 nan 0.000 0.487 47 L N 4.276 125.599 121.223 0.167 0.000 2.408 47 L HA 0.455 4.797 4.340 0.003 0.000 0.215 47 L C 1.005 177.941 176.870 0.110 0.000 1.081 47 L CA 0.890 55.817 54.840 0.146 0.000 0.840 47 L CB -0.003 42.181 42.059 0.208 0.000 1.002 47 L HN 0.848 nan 8.230 nan 0.000 0.468 48 G N -1.156 107.739 108.800 0.159 0.000 2.315 48 G HA2 0.366 4.328 3.960 0.003 0.000 0.294 48 G HA3 0.366 4.328 3.960 0.003 0.000 0.294 48 G C -1.584 173.456 174.900 0.233 0.000 1.300 48 G CA -0.402 44.768 45.100 0.117 0.000 0.843 48 G HN -0.126 nan 8.290 nan 0.000 0.527 49 S N -1.581 114.226 115.700 0.178 0.000 2.627 49 S HA 0.996 5.467 4.470 0.003 0.000 0.283 49 S C 0.125 174.849 174.600 0.206 0.000 1.127 49 S CA 0.320 58.662 58.200 0.236 0.000 0.863 49 S CB 1.718 65.001 63.200 0.138 0.000 1.121 49 S HN 2.586 nan 8.310 nan 0.000 0.479 50 G N 0.904 109.846 108.800 0.236 0.000 2.617 50 G HA2 -0.078 3.883 3.960 0.003 0.000 0.686 50 G HA3 -0.078 3.883 3.960 0.003 0.000 0.686 50 G C -0.017 175.077 174.900 0.324 0.000 1.214 50 G CA -0.298 44.919 45.100 0.194 0.000 0.796 50 G HN 0.675 nan 8.290 nan 0.000 0.654 51 K N -0.921 119.607 120.400 0.213 0.000 2.360 51 K HA -0.002 4.319 4.320 0.003 0.000 0.201 51 K C 1.042 177.841 176.600 0.331 0.000 1.046 51 K CA 1.704 58.132 56.287 0.236 0.000 0.940 51 K CB -0.059 32.514 32.500 0.121 0.000 0.748 51 K HN 0.590 nan 8.250 nan 0.000 0.465 52 T N 0.297 114.968 114.554 0.196 0.000 2.841 52 T HA 0.443 4.794 4.350 0.003 0.000 0.283 52 T C -1.773 172.796 174.700 -0.219 0.000 1.000 52 T CA -0.823 61.287 62.100 0.017 0.000 0.977 52 T CB 1.115 69.961 68.868 -0.035 0.000 0.979 52 T HN 0.079 nan 8.240 nan 0.000 0.446 53 L N 4.838 125.698 121.223 -0.604 0.000 2.372 53 L HA 0.559 4.900 4.340 0.003 0.000 0.273 53 L C -0.194 176.337 176.870 -0.565 0.000 0.989 53 L CA -0.081 54.277 54.840 -0.803 0.000 0.841 53 L CB 1.607 42.670 42.059 -1.660 0.000 1.225 53 L HN 0.619 nan 8.230 nan 0.000 0.414 54 T N 6.594 120.933 114.554 -0.357 0.000 2.817 54 T HA 0.637 4.989 4.350 0.003 0.000 0.293 54 T C 0.079 174.625 174.700 -0.257 0.000 0.964 54 T CA -0.063 61.873 62.100 -0.273 0.000 1.085 54 T CB 0.466 69.227 68.868 -0.178 0.000 0.921 54 T HN 0.614 nan 8.240 nan 0.000 0.502 55 I N 0.341 120.758 120.570 -0.255 0.000 3.264 55 I HA 0.706 4.877 4.170 0.003 0.000 0.315 55 I C -1.112 174.919 176.117 -0.144 0.000 1.154 55 I CA -1.529 59.652 61.300 -0.199 0.000 0.962 55 I CB 2.466 40.309 38.000 -0.262 0.000 1.265 55 I HN 0.521 nan 8.210 nan 0.000 0.463 56 Q N 1.974 121.720 119.800 -0.090 0.000 2.342 56 Q HA 0.673 5.014 4.340 0.003 0.000 0.267 56 Q C -2.041 173.934 176.000 -0.042 0.000 1.038 56 Q CA -0.758 55.006 55.803 -0.064 0.000 0.832 56 Q CB 2.426 31.139 28.738 -0.041 0.000 1.323 56 Q HN 0.659 nan 8.270 nan 0.000 0.448 57 V N 4.702 124.589 119.914 -0.046 0.000 2.326 57 V HA 0.287 4.408 4.120 0.003 0.000 0.281 57 V C 0.059 176.136 176.094 -0.029 0.000 1.015 57 V CA -0.454 61.829 62.300 -0.028 0.000 0.823 57 V CB 1.040 32.835 31.823 -0.048 0.000 1.009 57 V HN 0.951 nan 8.190 nan 0.000 0.436 58 K N 2.756 123.156 120.400 0.001 0.000 2.504 58 K HA 0.354 4.676 4.320 0.003 0.000 0.203 58 K C 0.480 177.136 176.600 0.093 0.000 1.350 58 K CA 0.538 56.846 56.287 0.037 0.000 0.953 58 K CB 0.827 33.357 32.500 0.051 0.000 1.243 58 K HN 0.586 nan 8.250 nan 0.000 0.534 59 E N -0.787 119.451 120.200 0.063 0.000 2.392 59 E HA 0.182 4.534 4.350 0.003 0.000 0.269 59 E C -0.105 176.516 176.600 0.035 0.000 0.924 59 E CA -0.635 55.816 56.400 0.085 0.000 0.784 59 E CB 0.572 30.355 29.700 0.138 0.000 1.292 59 E HN -0.005 nan 8.360 nan 0.000 0.447 60 F N 0.681 120.711 119.950 0.134 0.000 2.449 60 F HA -0.101 4.427 4.527 0.002 0.000 0.299 60 F C 2.070 177.902 175.800 0.054 0.000 1.092 60 F CA 1.105 59.152 58.000 0.079 0.000 1.446 60 F CB 0.149 39.194 39.000 0.076 0.000 1.084 60 F HN 0.607 nan 8.300 nan 0.000 0.567 61 G N -0.915 108.015 108.800 0.217 0.000 2.598 61 G HA2 -0.163 3.799 3.960 0.003 0.000 0.215 61 G HA3 -0.163 3.799 3.960 0.003 0.000 0.215 61 G C 1.088 176.053 174.900 0.109 0.000 1.131 61 G CA 0.635 45.814 45.100 0.132 0.000 0.785 61 G HN 0.247 nan 8.290 nan 0.000 0.539 62 D N 0.190 120.669 120.400 0.131 0.000 2.360 62 D HA 0.299 4.941 4.640 0.003 0.000 0.210 62 D C 1.524 177.958 176.300 0.223 0.000 1.047 62 D CA 0.248 54.347 54.000 0.165 0.000 0.854 62 D CB 0.694 41.571 40.800 0.127 0.000 0.936 62 D HN 0.322 nan 8.370 nan 0.000 0.514 63 A N 0.137 123.065 122.820 0.179 0.000 2.274 63 A HA 0.734 5.055 4.320 0.003 0.000 0.297 63 A C 0.964 178.597 177.584 0.083 0.000 1.191 63 A CA 0.346 52.497 52.037 0.190 0.000 0.889 63 A CB 0.503 19.649 19.000 0.243 0.000 1.294 63 A HN 0.264 nan 8.150 nan 0.000 0.506 64 G N -1.133 107.712 108.800 0.075 0.000 2.526 64 G HA2 0.223 4.184 3.960 0.003 0.000 0.250 64 G HA3 0.223 4.184 3.960 0.003 0.000 0.250 64 G C -0.563 174.335 174.900 -0.003 0.000 1.289 64 G CA -0.060 45.032 45.100 -0.014 0.000 0.947 64 G HN 1.718 nan 8.290 nan 0.000 0.517 65 Q N -0.554 119.211 119.800 -0.059 0.000 2.368 65 Q HA 0.682 5.024 4.340 0.003 0.000 0.256 65 Q C -1.158 174.845 176.000 0.005 0.000 0.980 65 Q CA -0.852 54.974 55.803 0.038 0.000 0.887 65 Q CB 1.087 29.820 28.738 -0.008 0.000 1.221 65 Q HN 0.553 nan 8.270 nan 0.000 0.458 66 Y N 1.704 122.120 120.300 0.193 0.000 2.335 66 Y HA 0.303 4.855 4.550 0.003 0.000 0.331 66 Y C 0.130 176.193 175.900 0.271 0.000 1.094 66 Y CA -0.090 58.179 58.100 0.281 0.000 1.253 66 Y CB 1.607 40.284 38.460 0.360 0.000 1.203 66 Y HN 0.565 nan 8.280 nan 0.000 0.508 67 T N 3.333 118.063 114.554 0.294 0.000 2.841 67 T HA 0.391 4.742 4.350 0.003 0.000 0.285 67 T C -0.677 173.841 174.700 -0.303 0.000 0.991 67 T CA -0.833 61.256 62.100 -0.018 0.000 0.966 67 T CB 0.117 68.921 68.868 -0.107 0.000 0.962 67 T HN 0.796 nan 8.240 nan 0.000 0.438 68 c N 3.188 121.357 118.600 -0.718 0.000 2.401 68 c HA 0.862 5.434 4.570 0.003 0.000 0.365 68 c C -0.008 173.681 174.090 -0.669 0.000 1.250 68 c CA -0.810 54.926 56.329 -0.987 0.000 2.131 68 c CB -0.884 40.715 42.510 -1.519 0.000 2.445 68 c HN 0.936 nan 8.230 nan 0.000 0.550 69 H N -0.074 118.798 119.070 -0.330 0.000 2.812 69 H HA 0.836 5.394 4.556 0.003 0.000 0.355 69 H C -0.546 174.699 175.328 -0.138 0.000 1.207 69 H CA -0.753 55.191 56.048 -0.174 0.000 1.217 69 H CB 1.162 30.860 29.762 -0.107 0.000 1.874 69 H HN 0.851 nan 8.280 nan 0.000 0.581 70 K N 0.165 120.598 120.400 0.054 0.000 2.579 70 K HA 0.376 4.698 4.320 0.003 0.000 0.283 70 K C -0.425 176.185 176.600 0.018 0.000 1.069 70 K CA 0.429 56.726 56.287 0.016 0.000 0.977 70 K CB 0.509 33.000 32.500 -0.016 0.000 1.334 70 K HN 0.988 nan 8.250 nan 0.000 0.462 71 G N 2.437 111.247 108.800 0.017 0.000 2.137 71 G HA2 -0.176 3.786 3.960 0.003 0.000 0.237 71 G HA3 -0.176 3.786 3.960 0.003 0.000 0.237 71 G C 0.768 175.677 174.900 0.014 0.000 1.002 71 G CA 0.762 45.869 45.100 0.010 0.000 0.702 71 G HN 1.671 nan 8.290 nan 0.000 0.515 72 G N -0.977 107.838 108.800 0.024 0.000 2.420 72 G HA2 -0.235 3.726 3.960 0.003 0.000 0.221 72 G HA3 -0.235 3.726 3.960 0.003 0.000 0.221 72 G C 0.269 175.211 174.900 0.070 0.000 1.117 72 G CA 0.746 45.861 45.100 0.025 0.000 0.657 72 G HN 1.140 nan 8.290 nan 0.000 0.512 73 E N 0.875 121.106 120.200 0.053 0.000 2.366 73 E HA 0.471 4.823 4.350 0.003 0.000 0.266 73 E C 0.391 177.016 176.600 0.042 0.000 1.051 73 E CA -0.459 55.968 56.400 0.045 0.000 0.884 73 E CB 2.151 31.859 29.700 0.013 0.000 1.006 73 E HN 0.187 nan 8.360 nan 0.000 0.417 74 V N 3.343 123.258 119.914 0.001 0.000 2.843 74 V HA -0.100 4.022 4.120 0.003 0.000 0.305 74 V C 0.860 176.865 176.094 -0.148 0.000 1.065 74 V CA 0.524 62.736 62.300 -0.147 0.000 1.116 74 V CB 0.974 32.712 31.823 -0.142 0.000 0.968 74 V HN 0.638 nan 8.190 nan 0.000 0.487 75 L N 3.484 124.566 121.223 -0.234 0.000 2.488 75 L HA 0.339 4.681 4.340 0.003 0.000 0.186 75 L C 0.943 177.722 176.870 -0.151 0.000 1.124 75 L CA 1.614 56.349 54.840 -0.175 0.000 0.838 75 L CB 0.524 42.457 42.059 -0.210 0.000 1.107 75 L HN 0.921 nan 8.230 nan 0.000 0.494 76 S N -2.067 113.516 115.700 -0.195 0.000 2.757 76 S HA 0.479 4.950 4.470 0.003 0.000 0.285 76 S C -1.336 173.216 174.600 -0.080 0.000 1.196 76 S CA -0.536 57.585 58.200 -0.132 0.000 0.856 76 S CB 1.261 64.376 63.200 -0.143 0.000 1.212 76 S HN 0.486 nan 8.310 nan 0.000 0.516 77 H N -0.913 118.130 119.070 -0.045 0.000 3.017 77 H HA 0.764 5.321 4.556 0.003 0.000 0.346 77 H C -1.955 173.462 175.328 0.148 0.000 1.286 77 H CA -0.886 55.179 56.048 0.029 0.000 1.120 77 H CB 1.266 31.033 29.762 0.008 0.000 1.860 77 H HN 0.625 nan 8.280 nan 0.000 0.542 78 S N 1.953 117.894 115.700 0.401 0.000 2.779 78 S HA 0.243 4.715 4.470 0.003 0.000 0.293 78 S C -0.662 174.214 174.600 0.459 0.000 1.150 78 S CA -0.661 57.806 58.200 0.444 0.000 1.057 78 S CB 1.231 64.683 63.200 0.420 0.000 1.021 78 S HN 0.526 nan 8.310 nan 0.000 0.485 79 L N 4.522 125.974 121.223 0.382 0.000 2.395 79 L HA 0.615 4.957 4.340 0.003 0.000 0.269 79 L C -1.153 175.859 176.870 0.238 0.000 1.133 79 L CA -0.052 54.936 54.840 0.246 0.000 0.812 79 L CB 0.385 42.521 42.059 0.128 0.000 1.125 79 L HN 0.587 nan 8.230 nan 0.000 0.452 80 L N 6.035 127.373 121.223 0.190 0.000 2.385 80 L HA 0.520 4.861 4.340 0.003 0.000 0.273 80 L C -0.959 175.953 176.870 0.070 0.000 0.990 80 L CA -0.623 54.297 54.840 0.135 0.000 0.821 80 L CB 1.816 43.981 42.059 0.176 0.000 1.279 80 L HN 0.581 nan 8.230 nan 0.000 0.412 81 L N 3.425 124.640 121.223 -0.013 0.000 2.319 81 L HA 0.626 4.967 4.340 0.003 0.000 0.267 81 L C -0.641 176.243 176.870 0.022 0.000 1.011 81 L CA -0.772 54.083 54.840 0.024 0.000 0.818 81 L CB 2.378 44.421 42.059 -0.028 0.000 1.316 81 L HN 0.384 nan 8.230 nan 0.000 0.432 82 L N 1.235 122.557 121.223 0.166 0.000 2.307 82 L HA 0.421 4.763 4.340 0.003 0.000 0.284 82 L C -0.823 176.177 176.870 0.218 0.000 1.023 82 L CA -0.691 54.200 54.840 0.086 0.000 0.810 82 L CB 1.343 43.326 42.059 -0.127 0.000 1.231 82 L HN 0.500 nan 8.230 nan 0.000 0.423 83 H N 3.640 122.749 119.070 0.065 0.000 2.556 83 H HA 0.277 4.835 4.556 0.002 0.000 0.310 83 H C -0.677 174.779 175.328 0.213 0.000 1.057 83 H CA -0.635 55.524 56.048 0.186 0.000 1.264 83 H CB 1.211 31.073 29.762 0.168 0.000 1.404 83 H HN 0.410 nan 8.280 nan 0.000 0.462 84 K N 4.155 124.684 120.400 0.215 0.000 2.234 84 K HA 0.232 4.554 4.320 0.003 0.000 0.277 84 K C -0.556 176.023 176.600 -0.034 0.000 1.038 84 K CA -0.658 55.585 56.287 -0.073 0.000 0.888 84 K CB 0.445 32.861 32.500 -0.140 0.000 1.091 84 K HN 0.453 nan 8.250 nan 0.000 0.467 85 K N 4.678 124.934 120.400 -0.241 0.000 2.354 85 K HA 0.058 4.380 4.320 0.003 0.000 0.257 85 K C 0.285 176.732 176.600 -0.255 0.000 1.062 85 K CA -0.409 55.595 56.287 -0.472 0.000 0.971 85 K CB 0.972 32.933 32.500 -0.898 0.000 1.305 85 K HN 0.668 nan 8.250 nan 0.000 0.449 86 E N 2.006 122.127 120.200 -0.131 0.000 2.051 86 E HA -0.154 4.198 4.350 0.003 0.000 0.192 86 E C -0.341 176.276 176.600 0.029 0.000 0.991 86 E CA 1.463 57.881 56.400 0.030 0.000 0.799 86 E CB 0.274 30.016 29.700 0.069 0.000 0.748 86 E HN 0.821 nan 8.360 nan 0.000 0.449 87 D N -2.958 117.400 120.400 -0.069 0.000 3.198 87 D HA 0.171 4.812 4.640 0.003 0.000 0.237 87 D C 0.740 176.957 176.300 -0.138 0.000 1.468 87 D CA 0.536 54.492 54.000 -0.074 0.000 0.948 87 D CB -0.288 40.500 40.800 -0.021 0.000 1.479 87 D HN 0.203 nan 8.370 nan 0.000 0.611 88 G N 1.686 110.350 108.800 -0.226 0.000 2.812 88 G HA2 -0.295 3.667 3.960 0.003 0.000 0.219 88 G HA3 -0.295 3.667 3.960 0.003 0.000 0.219 88 G C 0.372 175.063 174.900 -0.349 0.000 1.275 88 G CA 0.105 45.054 45.100 -0.252 0.000 0.769 88 G HN 1.014 nan 8.290 nan 0.000 0.527 89 I N -0.724 119.693 120.570 -0.254 0.000 2.532 89 I HA 0.672 4.844 4.170 0.003 0.000 0.292 89 I C 0.493 176.431 176.117 -0.300 0.000 1.014 89 I CA -1.304 59.868 61.300 -0.214 0.000 1.340 89 I CB 0.687 38.657 38.000 -0.051 0.000 1.422 89 I HN 0.267 nan 8.210 nan 0.000 0.528 90 W N 3.637 124.867 121.300 -0.117 0.000 2.253 90 W HA 0.441 5.102 4.660 0.002 0.000 0.348 90 W C 0.547 176.983 176.519 -0.138 0.000 1.229 90 W CA -0.474 56.750 57.345 -0.201 0.000 1.335 90 W CB 0.964 30.251 29.460 -0.287 0.000 1.165 90 W HN 0.633 nan 8.180 nan 0.000 0.631 91 S N 0.072 115.873 115.700 0.168 0.000 2.564 91 S HA 0.381 4.853 4.470 0.003 0.000 0.278 91 S C 0.096 174.694 174.600 -0.002 0.000 1.333 91 S CA -0.352 57.911 58.200 0.104 0.000 1.048 91 S CB 0.889 64.178 63.200 0.148 0.000 0.900 91 S HN 0.516 nan 8.310 nan 0.000 0.505 92 T N -1.368 113.176 114.554 -0.017 0.000 3.658 92 T HA 0.363 4.714 4.350 0.003 0.000 0.245 92 T C -0.543 174.199 174.700 0.069 0.000 1.292 92 T CA -0.742 61.277 62.100 -0.135 0.000 1.598 92 T CB 0.239 68.893 68.868 -0.356 0.000 0.861 92 T HN 0.443 nan 8.240 nan 0.000 0.663 93 D N 1.322 121.786 120.400 0.106 0.000 2.216 93 D HA 0.103 4.745 4.640 0.003 0.000 0.208 93 D C 2.212 178.578 176.300 0.110 0.000 0.960 93 D CA 0.668 54.745 54.000 0.128 0.000 0.861 93 D CB 0.224 41.104 40.800 0.133 0.000 0.985 93 D HN 0.690 nan 8.370 nan 0.000 0.493 94 I N -1.062 119.562 120.570 0.089 0.000 2.277 94 I HA -0.009 4.163 4.170 0.003 0.000 0.243 94 I C 0.839 176.987 176.117 0.051 0.000 1.094 94 I CA 0.502 61.815 61.300 0.021 0.000 1.393 94 I CB -0.477 37.510 38.000 -0.023 0.000 1.078 94 I HN -0.202 nan 8.210 nan 0.000 0.417 95 L N 2.647 123.891 121.223 0.035 0.000 2.326 95 L HA 0.303 4.644 4.340 0.003 0.000 0.278 95 L C 0.371 177.417 176.870 0.293 0.000 1.092 95 L CA -0.203 54.655 54.840 0.031 0.000 0.810 95 L CB 1.069 42.884 42.059 -0.408 0.000 1.153 95 L HN 0.156 nan 8.230 nan 0.000 0.439 96 K N 1.920 122.485 120.400 0.274 0.000 2.270 96 K HA 0.039 4.360 4.320 0.003 0.000 0.276 96 K C -0.514 176.232 176.600 0.243 0.000 1.023 96 K CA -0.531 55.916 56.287 0.266 0.000 0.955 96 K CB 0.888 33.493 32.500 0.175 0.000 0.975 96 K HN 0.467 nan 8.250 nan 0.000 0.471 97 D N 3.979 124.435 120.400 0.094 0.000 2.435 97 D HA -0.036 4.605 4.640 0.003 0.000 0.230 97 D C -0.380 175.822 176.300 -0.162 0.000 1.215 97 D CA -0.077 53.738 54.000 -0.308 0.000 0.947 97 D CB 0.345 40.911 40.800 -0.390 0.000 1.048 97 D HN 0.319 nan 8.370 nan 0.000 0.512 98 Q N 1.737 121.458 119.800 -0.132 0.000 2.613 98 Q HA 0.166 4.507 4.340 0.003 0.000 0.228 98 Q C 0.312 176.242 176.000 -0.116 0.000 1.318 98 Q CA -0.425 55.331 55.803 -0.078 0.000 0.907 98 Q CB -0.464 28.246 28.738 -0.047 0.000 1.593 98 Q HN 0.376 nan 8.270 nan 0.000 0.559 99 K N 3.211 123.549 120.400 -0.104 0.000 2.652 99 K HA -0.032 4.289 4.320 0.003 0.000 0.239 99 K C 0.394 176.959 176.600 -0.058 0.000 1.235 99 K CA 0.231 56.460 56.287 -0.097 0.000 1.191 99 K CB -0.404 32.051 32.500 -0.075 0.000 1.348 99 K HN 0.536 nan 8.250 nan 0.000 0.239 100 E N 0.339 120.503 120.200 -0.060 0.000 2.057 100 E HA 0.033 4.384 4.350 0.003 0.000 0.191 100 E C -0.665 175.916 176.600 -0.032 0.000 0.959 100 E CA 0.581 56.961 56.400 -0.032 0.000 0.828 100 E CB -0.693 28.994 29.700 -0.021 0.000 0.800 100 E HN 0.557 nan 8.360 nan 0.000 0.460 101 P HA -0.025 nan 4.420 nan 0.000 0.201 101 P C 1.043 178.323 177.300 -0.033 0.000 1.038 101 P CA 1.611 64.687 63.100 -0.040 0.000 0.756 101 P CB -0.336 31.328 31.700 -0.059 0.000 0.626 102 K N -0.340 120.036 120.400 -0.039 0.000 3.073 102 K HA 0.170 4.492 4.320 0.003 0.000 0.232 102 K C 0.986 177.556 176.600 -0.049 0.000 1.135 102 K CA 1.018 57.286 56.287 -0.032 0.000 1.428 102 K CB -1.320 31.165 32.500 -0.024 0.000 1.921 102 K HN 0.409 nan 8.250 nan 0.000 0.546 103 N N -0.534 118.133 118.700 -0.055 0.000 2.966 103 N HA 0.265 5.007 4.740 0.003 0.000 0.314 103 N C -1.257 174.175 175.510 -0.130 0.000 1.397 103 N CA -0.481 52.517 53.050 -0.087 0.000 0.776 103 N CB 1.200 39.653 38.487 -0.056 0.000 1.576 103 N HN 0.387 nan 8.380 nan 0.000 0.592 104 K N -0.305 119.965 120.400 -0.218 0.000 3.213 104 K HA -0.128 4.193 4.320 0.003 0.000 0.266 104 K C -0.877 175.518 176.600 -0.343 0.000 0.911 104 K CA 0.686 56.758 56.287 -0.359 0.000 0.684 104 K CB -2.678 29.806 32.500 -0.026 0.000 1.402 104 K HN 0.568 nan 8.250 nan 0.000 0.465 105 T N 0.876 115.202 114.554 -0.380 0.000 3.145 105 T HA 0.356 4.708 4.350 0.003 0.000 0.348 105 T C 1.200 175.742 174.700 -0.263 0.000 1.299 105 T CA -0.455 61.509 62.100 -0.226 0.000 1.037 105 T CB -0.137 68.628 68.868 -0.171 0.000 1.122 105 T HN 0.080 nan 8.240 nan 0.000 0.600 106 F N 1.659 121.617 119.950 0.013 0.000 2.270 106 F HA 0.266 4.795 4.527 0.002 0.000 0.295 106 F C 1.125 176.874 175.800 -0.085 0.000 1.087 106 F CA 0.048 58.045 58.000 -0.005 0.000 1.365 106 F CB 0.173 39.232 39.000 0.099 0.000 1.056 106 F HN 0.379 nan 8.300 nan 0.000 0.506 107 L N -1.061 120.216 121.223 0.090 0.000 2.362 107 L HA 0.693 5.035 4.340 0.003 0.000 0.275 107 L C -0.520 176.242 176.870 -0.180 0.000 0.998 107 L CA -0.879 53.964 54.840 0.005 0.000 0.820 107 L CB 1.866 43.967 42.059 0.070 0.000 1.270 107 L HN -0.173 nan 8.230 nan 0.000 0.415 108 R N 2.158 122.391 120.500 -0.446 0.000 2.832 108 R HA 0.793 5.134 4.340 0.003 0.000 0.271 108 R C -1.368 174.510 176.300 -0.703 0.000 0.996 108 R CA -0.453 55.238 56.100 -0.682 0.000 0.977 108 R CB 2.284 31.928 30.300 -1.092 0.000 1.168 108 R HN 0.825 nan 8.270 nan 0.000 0.482 109 c N 0.215 118.473 118.600 -0.569 0.000 2.797 109 c HA 0.544 5.115 4.570 0.003 0.000 0.306 109 c C -0.547 173.414 174.090 -0.214 0.000 1.207 109 c CA -0.688 55.383 56.329 -0.431 0.000 1.507 109 c CB 2.330 44.282 42.510 -0.930 0.000 2.028 109 c HN 0.723 nan 8.230 nan 0.000 0.475 110 E N 0.401 120.611 120.200 0.017 0.000 2.383 110 E HA 0.720 5.072 4.350 0.003 0.000 0.275 110 E C -1.251 175.408 176.600 0.099 0.000 0.918 110 E CA -0.435 56.003 56.400 0.064 0.000 0.764 110 E CB 2.393 32.196 29.700 0.172 0.000 1.252 110 E HN 0.846 nan 8.360 nan 0.000 0.449 111 A N 1.669 124.523 122.820 0.056 0.000 2.422 111 A HA 0.355 4.676 4.320 0.003 0.000 0.302 111 A C -0.161 177.432 177.584 0.015 0.000 1.041 111 A CA -0.755 51.323 52.037 0.068 0.000 0.708 111 A CB 0.929 19.963 19.000 0.058 0.000 1.257 111 A HN 0.665 nan 8.150 nan 0.000 0.414 112 K N 0.696 121.107 120.400 0.018 0.000 2.417 112 K HA 0.217 4.538 4.320 0.003 0.000 0.196 112 K C 0.112 176.708 176.600 -0.007 0.000 1.023 112 K CA 0.604 56.913 56.287 0.037 0.000 1.122 112 K CB -0.273 32.256 32.500 0.048 0.000 0.850 112 K HN 0.733 nan 8.250 nan 0.000 0.521 113 N N -1.117 117.482 118.700 -0.168 0.000 3.411 113 N HA -0.011 4.730 4.740 0.003 0.000 0.312 113 N C -1.013 174.204 175.510 -0.489 0.000 1.454 113 N CA -0.894 51.882 53.050 -0.458 0.000 0.863 113 N CB -0.236 37.997 38.487 -0.423 0.000 1.747 113 N HN -0.029 nan 8.380 nan 0.000 0.474 114 Y N -0.062 119.947 120.300 -0.485 0.000 2.583 114 Y HA 0.252 4.803 4.550 0.003 0.000 0.294 114 Y C 1.839 177.629 175.900 -0.182 0.000 1.170 114 Y CA 0.250 58.181 58.100 -0.281 0.000 1.265 114 Y CB 0.073 38.326 38.460 -0.346 0.000 1.119 114 Y HN 0.685 nan 8.280 nan 0.000 0.522 115 S N -1.686 113.973 115.700 -0.069 0.000 2.395 115 S HA 0.155 4.626 4.470 0.003 0.000 0.225 115 S C 1.931 176.554 174.600 0.038 0.000 1.027 115 S CA 1.050 59.233 58.200 -0.028 0.000 0.965 115 S CB 0.018 63.186 63.200 -0.052 0.000 0.812 115 S HN 0.550 nan 8.310 nan 0.000 0.482 116 G N 0.719 109.563 108.800 0.073 0.000 2.421 116 G HA2 -0.137 3.824 3.960 0.003 0.000 0.188 116 G HA3 -0.137 3.824 3.960 0.003 0.000 0.188 116 G C 0.083 175.062 174.900 0.133 0.000 1.001 116 G CA -0.471 44.707 45.100 0.131 0.000 0.693 116 G HN 0.494 nan 8.290 nan 0.000 0.479 117 R N 0.588 121.118 120.500 0.050 0.000 2.401 117 R HA 0.570 4.911 4.340 0.003 0.000 0.299 117 R C -0.058 176.295 176.300 0.088 0.000 1.064 117 R CA 0.404 56.489 56.100 -0.024 0.000 1.000 117 R CB 0.045 30.325 30.300 -0.034 0.000 0.973 117 R HN 0.484 nan 8.270 nan 0.000 0.438 118 F N -1.751 118.232 119.950 0.054 0.000 2.664 118 F HA 0.586 5.115 4.527 0.002 0.000 0.317 118 F C -0.772 175.067 175.800 0.065 0.000 1.108 118 F CA -1.054 56.983 58.000 0.062 0.000 0.957 118 F CB 1.895 40.963 39.000 0.112 0.000 1.365 118 F HN 0.076 nan 8.300 nan 0.000 0.475 119 T N 1.660 116.416 114.554 0.336 0.000 2.841 119 T HA 0.500 4.851 4.350 0.003 0.000 0.285 119 T C -1.137 173.780 174.700 0.361 0.000 0.991 119 T CA -0.332 61.914 62.100 0.243 0.000 0.966 119 T CB 0.889 69.831 68.868 0.123 0.000 0.962 119 T HN 0.845 nan 8.240 nan 0.000 0.438 120 c N 4.923 123.713 118.600 0.317 0.000 2.358 120 c HA 0.859 5.431 4.570 0.003 0.000 0.354 120 c C -0.791 173.393 174.090 0.158 0.000 1.183 120 c CA -0.749 55.706 56.329 0.210 0.000 2.150 120 c CB 0.473 43.136 42.510 0.255 0.000 2.361 120 c HN 0.899 nan 8.230 nan 0.000 0.535 121 W N 1.491 122.698 121.300 -0.155 0.000 3.624 121 W HA 0.520 5.182 4.660 0.002 0.000 0.312 121 W C -1.751 174.668 176.519 -0.165 0.000 1.203 121 W CA -1.614 55.496 57.345 -0.393 0.000 1.225 121 W CB -0.569 28.721 29.460 -0.284 0.000 1.321 121 W HN 0.980 nan 8.180 nan 0.000 0.506 122 W N 2.312 123.641 121.300 0.048 0.000 2.736 122 W HA 0.808 5.469 4.660 0.002 0.000 0.355 122 W C -1.839 174.733 176.519 0.089 0.000 1.102 122 W CA -1.371 55.940 57.345 -0.057 0.000 1.164 122 W CB 0.286 29.603 29.460 -0.239 0.000 1.422 122 W HN 0.081 nan 8.180 nan 0.000 0.572 123 L N 1.999 123.414 121.223 0.321 0.000 2.342 123 L HA 0.792 5.133 4.340 0.003 0.000 0.271 123 L C -0.068 176.976 176.870 0.291 0.000 1.008 123 L CA -0.457 54.557 54.840 0.290 0.000 0.818 123 L CB 1.988 44.182 42.059 0.225 0.000 1.296 123 L HN 0.658 nan 8.230 nan 0.000 0.427 124 T N -1.258 113.487 114.554 0.318 0.000 2.982 124 T HA 0.351 4.702 4.350 0.003 0.000 0.321 124 T C 0.664 175.538 174.700 0.290 0.000 1.229 124 T CA 0.207 62.462 62.100 0.259 0.000 1.044 124 T CB 1.160 70.164 68.868 0.226 0.000 1.184 124 T HN 0.753 nan 8.240 nan 0.000 0.477 125 T N 2.074 116.747 114.554 0.199 0.000 3.067 125 T HA 0.257 4.609 4.350 0.003 0.000 0.261 125 T C 0.981 175.735 174.700 0.089 0.000 1.110 125 T CA 0.200 62.435 62.100 0.225 0.000 1.113 125 T CB -0.508 68.452 68.868 0.153 0.000 0.917 125 T HN 0.486 nan 8.240 nan 0.000 0.499 126 I N 3.000 123.535 120.570 -0.058 0.000 2.779 126 I HA 0.233 4.405 4.170 0.003 0.000 0.285 126 I C 1.141 177.022 176.117 -0.393 0.000 1.134 126 I CA 0.188 61.353 61.300 -0.226 0.000 1.398 126 I CB 1.187 38.952 38.000 -0.391 0.000 1.404 126 I HN 0.332 nan 8.210 nan 0.000 0.587 127 S N 0.486 115.960 115.700 -0.376 0.000 3.067 127 S HA 0.304 4.775 4.470 0.003 0.000 0.253 127 S C 0.144 174.648 174.600 -0.160 0.000 0.942 127 S CA -0.377 57.538 58.200 -0.475 0.000 1.197 127 S CB 0.131 62.904 63.200 -0.711 0.000 1.143 127 S HN 0.710 nan 8.310 nan 0.000 0.638 128 T N 1.241 115.753 114.554 -0.071 0.000 2.889 128 T HA 0.442 4.793 4.350 0.003 0.000 0.315 128 T C -1.664 173.073 174.700 0.063 0.000 1.291 128 T CA -0.151 61.953 62.100 0.006 0.000 1.028 128 T CB 1.085 69.965 68.868 0.019 0.000 1.235 128 T HN 0.158 nan 8.240 nan 0.000 0.491 129 D N 1.494 121.903 120.400 0.016 0.000 2.751 129 D HA -0.141 4.500 4.640 0.003 0.000 0.233 129 D C -0.274 176.015 176.300 -0.019 0.000 1.149 129 D CA 0.680 54.669 54.000 -0.018 0.000 0.682 129 D CB -0.885 39.868 40.800 -0.077 0.000 1.068 129 D HN 0.411 nan 8.370 nan 0.000 0.429 130 L N 0.058 121.237 121.223 -0.074 0.000 2.322 130 L HA 0.533 4.874 4.340 0.003 0.000 0.279 130 L C 0.764 177.434 176.870 -0.334 0.000 1.036 130 L CA -0.167 54.512 54.840 -0.268 0.000 0.807 130 L CB 2.159 44.025 42.059 -0.322 0.000 1.226 130 L HN 0.023 nan 8.230 nan 0.000 0.433 131 T N 1.981 116.200 114.554 -0.558 0.000 3.335 131 T HA 0.511 4.862 4.350 0.003 0.000 0.321 131 T C -0.963 173.451 174.700 -0.478 0.000 0.960 131 T CA -0.401 61.480 62.100 -0.365 0.000 1.034 131 T CB 0.285 69.054 68.868 -0.165 0.000 1.040 131 T HN 0.175 nan 8.240 nan 0.000 0.454 132 F N 2.227 122.181 119.950 0.006 0.000 2.518 132 F HA 0.869 5.397 4.527 0.003 0.000 0.338 132 F C 0.901 176.717 175.800 0.026 0.000 1.065 132 F CA -0.814 57.174 58.000 -0.020 0.000 1.012 132 F CB 1.979 40.994 39.000 0.025 0.000 1.297 132 F HN 0.622 nan 8.300 nan 0.000 0.489 133 S N 0.421 116.266 115.700 0.241 0.000 2.584 133 S HA 0.663 5.135 4.470 0.003 0.000 0.280 133 S C -2.019 172.653 174.600 0.121 0.000 1.162 133 S CA -0.631 57.664 58.200 0.158 0.000 0.951 133 S CB 0.722 63.989 63.200 0.112 0.000 1.108 133 S HN 0.430 nan 8.310 nan 0.000 0.464 134 V N 5.610 125.606 119.914 0.136 0.000 2.555 134 V HA 0.792 4.914 4.120 0.003 0.000 0.302 134 V C -0.499 175.659 176.094 0.106 0.000 1.038 134 V CA -0.789 61.585 62.300 0.124 0.000 0.887 134 V CB 1.808 33.749 31.823 0.196 0.000 0.991 134 V HN 0.939 nan 8.190 nan 0.000 0.434 135 K N 1.704 122.160 120.400 0.094 0.000 2.482 135 K HA 0.871 5.192 4.320 0.003 0.000 0.257 135 K C -1.135 175.522 176.600 0.094 0.000 0.969 135 K CA -0.650 55.686 56.287 0.081 0.000 0.842 135 K CB 2.399 34.933 32.500 0.057 0.000 1.359 135 K HN 0.595 nan 8.250 nan 0.000 0.441 136 S N -0.238 115.514 115.700 0.088 0.000 2.588 136 S HA 0.742 5.213 4.470 0.003 0.000 0.269 136 S C -1.941 172.695 174.600 0.060 0.000 1.157 136 S CA -0.141 58.118 58.200 0.099 0.000 0.824 136 S CB 1.160 64.480 63.200 0.200 0.000 1.126 136 S HN 1.169 nan 8.310 nan 0.000 0.464 137 S N 1.863 117.580 115.700 0.029 0.000 2.586 137 S HA 0.520 4.992 4.470 0.003 0.000 0.277 137 S C -1.585 172.988 174.600 -0.044 0.000 1.131 137 S CA -0.952 57.250 58.200 0.003 0.000 0.848 137 S CB 1.298 64.498 63.200 -0.002 0.000 1.091 137 S HN 0.816 nan 8.310 nan 0.000 0.453 138 R N 1.189 121.666 120.500 -0.038 0.000 2.215 138 R HA 0.578 4.919 4.340 0.003 0.000 0.336 138 R C 0.750 177.026 176.300 -0.041 0.000 0.996 138 R CA 0.888 56.948 56.100 -0.066 0.000 0.847 138 R CB 0.384 30.658 30.300 -0.044 0.000 1.127 138 R HN 1.840 nan 8.270 nan 0.000 0.465 139 G N 1.809 110.576 108.800 -0.055 0.000 2.888 139 G HA2 -0.321 3.640 3.960 0.003 0.000 0.441 139 G HA3 -0.321 3.640 3.960 0.003 0.000 0.441 139 G C 0.496 175.380 174.900 -0.025 0.000 1.461 139 G CA -0.062 45.018 45.100 -0.033 0.000 0.897 139 G HN 0.733 nan 8.290 nan 0.000 0.547 140 S N -0.840 114.849 115.700 -0.019 0.000 2.515 140 S HA 0.244 4.715 4.470 0.003 0.000 0.231 140 S C 1.771 176.365 174.600 -0.010 0.000 0.987 140 S CA 1.574 59.764 58.200 -0.016 0.000 0.936 140 S CB 0.030 63.221 63.200 -0.015 0.000 0.766 140 S HN 1.471 nan 8.310 nan 0.000 0.528 141 S N 2.099 117.795 115.700 -0.006 0.000 2.502 141 S HA 0.132 4.603 4.470 0.003 0.000 0.251 141 S C -0.489 174.111 174.600 -0.000 0.000 1.254 141 S CA 0.063 58.262 58.200 -0.001 0.000 0.989 141 S CB -0.627 62.575 63.200 0.003 0.000 1.015 141 S HN 0.711 nan 8.310 nan 0.000 0.529 142 D N 1.003 121.405 120.400 0.004 0.000 6.342 142 D HA -0.078 4.564 4.640 0.003 0.000 0.190 142 D C -2.067 174.236 176.300 0.006 0.000 1.340 142 D CA -0.200 53.804 54.000 0.007 0.000 0.816 142 D CB -0.432 40.375 40.800 0.011 0.000 1.452 142 D HN 0.177 nan 8.370 nan 0.000 0.840 143 P HA -0.140 nan 4.420 nan 0.000 0.222 143 P C 0.585 177.892 177.300 0.011 0.000 1.147 143 P CA 1.007 64.110 63.100 0.005 0.000 0.790 143 P CB 0.257 31.959 31.700 0.003 0.000 0.780 144 Q N -1.607 118.201 119.800 0.012 0.000 2.315 144 Q HA 0.476 4.818 4.340 0.003 0.000 0.166 144 Q C 1.687 177.699 176.000 0.020 0.000 1.056 144 Q CA 0.798 56.610 55.803 0.015 0.000 1.061 144 Q CB -0.664 28.081 28.738 0.013 0.000 1.981 144 Q HN 0.117 nan 8.270 nan 0.000 0.530 145 G N -1.180 107.632 108.800 0.020 0.000 5.356 145 G HA2 -0.289 3.672 3.960 0.003 0.000 0.309 145 G HA3 -0.289 3.672 3.960 0.003 0.000 0.309 145 G C -0.546 174.371 174.900 0.029 0.000 1.451 145 G CA 0.018 45.133 45.100 0.025 0.000 0.978 145 G HN 0.655 nan 8.290 nan 0.000 0.771 146 V N 3.329 123.268 119.914 0.041 0.000 2.425 146 V HA 0.488 4.609 4.120 0.003 0.000 0.276 146 V C 0.964 177.078 176.094 0.034 0.000 1.017 146 V CA 0.959 63.290 62.300 0.052 0.000 1.062 146 V CB 0.114 31.995 31.823 0.095 0.000 0.997 146 V HN 1.318 nan 8.190 nan 0.000 0.476 147 T N 2.243 116.801 114.554 0.007 0.000 2.907 147 T HA 0.681 5.032 4.350 0.003 0.000 0.292 147 T C -0.697 173.992 174.700 -0.018 0.000 1.043 147 T CA -0.669 61.434 62.100 0.005 0.000 1.003 147 T CB 1.728 70.597 68.868 0.002 0.000 1.084 147 T HN 0.575 nan 8.240 nan 0.000 0.483 148 c N 1.659 120.264 118.600 0.007 0.000 2.563 148 c HA 0.905 5.477 4.570 0.003 0.000 0.314 148 c C 1.451 175.557 174.090 0.027 0.000 1.199 148 c CA -0.359 55.975 56.329 0.009 0.000 1.564 148 c CB 1.227 43.774 42.510 0.061 0.000 2.173 148 c HN 1.273 nan 8.230 nan 0.000 0.485 149 G N 1.175 109.987 108.800 0.020 0.000 2.514 149 G HA2 0.559 4.520 3.960 0.003 0.000 0.245 149 G HA3 0.559 4.520 3.960 0.003 0.000 0.245 149 G C -0.279 174.669 174.900 0.079 0.000 1.488 149 G CA 0.238 45.360 45.100 0.037 0.000 1.063 149 G HN 1.172 nan 8.290 nan 0.000 0.557 150 A N -1.162 121.709 122.820 0.086 0.000 2.317 150 A HA 0.739 5.061 4.320 0.003 0.000 0.327 150 A C 0.405 178.086 177.584 0.162 0.000 1.178 150 A CA 0.137 52.252 52.037 0.131 0.000 0.817 150 A CB 0.923 19.989 19.000 0.111 0.000 1.189 150 A HN 1.645 nan 8.150 nan 0.000 0.489 151 A N 2.113 125.091 122.820 0.263 0.000 2.488 151 A HA 0.555 4.876 4.320 0.003 0.000 0.249 151 A C 0.761 178.517 177.584 0.286 0.000 1.083 151 A CA 0.763 52.983 52.037 0.306 0.000 0.768 151 A CB -0.439 18.911 19.000 0.583 0.000 1.017 151 A HN 1.682 nan 8.150 nan 0.000 0.496 152 T N 0.750 115.392 114.554 0.147 0.000 2.901 152 T HA 0.572 4.924 4.350 0.003 0.000 0.293 152 T C -0.153 174.452 174.700 -0.158 0.000 1.084 152 T CA -0.955 61.183 62.100 0.064 0.000 1.008 152 T CB 0.920 69.786 68.868 -0.003 0.000 1.170 152 T HN 0.646 nan 8.240 nan 0.000 0.509 153 L N 1.440 122.478 121.223 -0.308 0.000 2.439 153 L HA 0.441 4.782 4.340 0.003 0.000 0.269 153 L C 0.182 176.867 176.870 -0.309 0.000 1.179 153 L CA 0.567 55.077 54.840 -0.549 0.000 0.828 153 L CB 1.206 43.032 42.059 -0.388 0.000 1.106 153 L HN 1.073 nan 8.230 nan 0.000 0.467 154 S N 2.439 117.960 115.700 -0.298 0.000 2.612 154 S HA 0.450 4.921 4.470 0.003 0.000 0.278 154 S C -0.020 174.474 174.600 -0.178 0.000 1.082 154 S CA 0.305 58.377 58.200 -0.213 0.000 1.185 154 S CB 0.997 64.061 63.200 -0.228 0.000 1.077 154 S HN 0.856 nan 8.310 nan 0.000 0.585 155 A N 1.128 123.848 122.820 -0.165 0.000 2.568 155 A HA 0.848 5.170 4.320 0.003 0.000 0.291 155 A C -1.525 175.973 177.584 -0.144 0.000 1.159 155 A CA -0.441 51.513 52.037 -0.138 0.000 0.679 155 A CB 1.250 20.171 19.000 -0.131 0.000 1.285 155 A HN 0.095 nan 8.150 nan 0.000 0.428 156 E N 0.175 120.277 120.200 -0.163 0.000 3.124 156 E HA 0.173 4.524 4.350 0.003 0.000 0.331 156 E C -1.069 175.414 176.600 -0.195 0.000 1.139 156 E CA -0.157 56.089 56.400 -0.257 0.000 0.949 156 E CB 0.269 29.803 29.700 -0.276 0.000 1.423 156 E HN 0.553 nan 8.360 nan 0.000 0.388 157 R N 1.391 121.806 120.500 -0.143 0.000 2.893 157 R HA 0.185 4.526 4.340 0.003 0.000 0.243 157 R C 0.194 176.444 176.300 -0.084 0.000 1.481 157 R CA -0.329 55.717 56.100 -0.091 0.000 1.250 157 R CB 0.127 30.395 30.300 -0.052 0.000 1.213 157 R HN 0.026 nan 8.270 nan 0.000 0.609 158 V N 2.523 122.379 119.914 -0.098 0.000 2.928 158 V HA -0.073 4.048 4.120 0.003 0.000 0.307 158 V C 0.898 176.972 176.094 -0.032 0.000 1.105 158 V CA 0.427 62.682 62.300 -0.075 0.000 1.223 158 V CB 0.069 31.852 31.823 -0.066 0.000 0.930 158 V HN 0.712 nan 8.190 nan 0.000 0.499 159 R N 2.443 122.936 120.500 -0.011 0.000 2.836 159 R HA 0.597 4.939 4.340 0.003 0.000 0.269 159 R C 0.257 176.567 176.300 0.016 0.000 1.010 159 R CA -0.353 55.751 56.100 0.007 0.000 0.930 159 R CB 1.721 32.034 30.300 0.022 0.000 1.218 159 R HN 0.934 nan 8.270 nan 0.000 0.473 160 G N 1.040 109.851 108.800 0.019 0.000 2.113 160 G HA2 0.193 4.155 3.960 0.003 0.000 0.263 160 G HA3 0.193 4.155 3.960 0.003 0.000 0.263 160 G C 0.757 175.674 174.900 0.029 0.000 0.954 160 G CA 1.305 46.418 45.100 0.022 0.000 0.996 160 G HN 1.196 nan 8.290 nan 0.000 0.381 161 D N 0.326 120.743 120.400 0.028 0.000 4.471 161 D HA -0.208 4.433 4.640 0.003 0.000 0.175 161 D C 1.221 177.549 176.300 0.047 0.000 0.840 161 D CA 1.833 55.855 54.000 0.036 0.000 1.874 161 D CB -1.717 39.107 40.800 0.040 0.000 1.080 161 D HN 1.930 nan 8.370 nan 0.000 0.448 162 N N 0.981 119.716 118.700 0.059 0.000 2.520 162 N HA 0.662 5.404 4.740 0.003 0.000 0.273 162 N C 0.279 175.837 175.510 0.081 0.000 1.155 162 N CA 1.490 54.590 53.050 0.085 0.000 0.967 162 N CB 0.638 39.183 38.487 0.097 0.000 1.092 162 N HN 1.677 nan 8.380 nan 0.000 0.457 163 K N 0.749 121.212 120.400 0.105 0.000 2.174 163 K HA 0.485 4.807 4.320 0.003 0.000 0.275 163 K C -0.082 176.539 176.600 0.036 0.000 1.015 163 K CA -0.475 55.816 56.287 0.007 0.000 0.933 163 K CB 0.466 32.913 32.500 -0.089 0.000 1.025 163 K HN 0.878 nan 8.250 nan 0.000 0.463 164 E N 0.748 120.896 120.200 -0.087 0.000 2.231 164 E HA 0.525 4.877 4.350 0.003 0.000 0.277 164 E C -1.386 175.134 176.600 -0.133 0.000 0.999 164 E CA -0.639 55.784 56.400 0.038 0.000 0.827 164 E CB 0.744 30.474 29.700 0.050 0.000 1.101 164 E HN 0.568 nan 8.360 nan 0.000 0.393 165 Y N 1.445 121.816 120.300 0.118 0.000 2.361 165 Y HA 0.231 4.783 4.550 0.002 0.000 0.337 165 Y C -0.200 175.804 175.900 0.174 0.000 0.965 165 Y CA -0.905 57.269 58.100 0.124 0.000 1.091 165 Y CB 1.643 40.229 38.460 0.210 0.000 1.182 165 Y HN 0.464 nan 8.280 nan 0.000 0.450 166 E N 2.996 123.289 120.200 0.155 0.000 2.166 166 E HA 0.426 4.778 4.350 0.003 0.000 0.275 166 E C -1.838 174.715 176.600 -0.079 0.000 0.941 166 E CA -0.644 55.816 56.400 0.101 0.000 0.784 166 E CB 0.933 30.644 29.700 0.018 0.000 1.115 166 E HN 0.613 nan 8.360 nan 0.000 0.399 167 Y N 1.684 121.811 120.300 -0.289 0.000 2.393 167 Y HA 0.325 4.877 4.550 0.002 0.000 0.341 167 Y C 0.245 175.639 175.900 -0.842 0.000 0.988 167 Y CA -0.490 57.299 58.100 -0.518 0.000 1.078 167 Y CB 2.191 40.296 38.460 -0.592 0.000 1.203 167 Y HN 0.560 nan 8.280 nan 0.000 0.453 168 S N 1.653 117.082 115.700 -0.451 0.000 2.634 168 S HA 0.906 5.377 4.470 0.003 0.000 0.296 168 S C -1.470 172.953 174.600 -0.294 0.000 1.104 168 S CA -0.757 57.203 58.200 -0.399 0.000 0.920 168 S CB 1.959 65.044 63.200 -0.192 0.000 1.111 168 S HN 0.637 nan 8.310 nan 0.000 0.493 169 V N 0.093 119.907 119.914 -0.166 0.000 3.049 169 V HA 0.686 4.808 4.120 0.003 0.000 0.309 169 V C -1.600 174.500 176.094 0.011 0.000 1.148 169 V CA -0.604 61.686 62.300 -0.016 0.000 0.990 169 V CB 2.082 33.980 31.823 0.123 0.000 1.039 169 V HN 1.131 nan 8.190 nan 0.000 0.430 170 E N 2.811 123.001 120.200 -0.017 0.000 2.212 170 E HA 0.728 5.079 4.350 0.003 0.000 0.268 170 E C -1.610 174.883 176.600 -0.177 0.000 0.902 170 E CA -0.442 55.906 56.400 -0.086 0.000 0.779 170 E CB 1.889 31.546 29.700 -0.072 0.000 1.172 170 E HN 0.876 nan 8.360 nan 0.000 0.409 171 c N 2.115 120.463 118.600 -0.420 0.000 2.994 171 c HA 0.540 5.111 4.570 0.003 0.000 0.304 171 c C -1.252 172.492 174.090 -0.577 0.000 1.273 171 c CA -0.634 55.346 56.329 -0.583 0.000 1.537 171 c CB 1.772 43.705 42.510 -0.961 0.000 2.001 171 c HN 0.839 nan 8.230 nan 0.000 0.471 172 Q N 1.329 120.938 119.800 -0.320 0.000 2.295 172 Q HA 0.368 4.709 4.340 0.003 0.000 0.259 172 Q C -0.940 175.030 176.000 -0.050 0.000 0.966 172 Q CA 0.021 55.731 55.803 -0.155 0.000 0.763 172 Q CB 1.094 29.776 28.738 -0.093 0.000 1.283 172 Q HN 0.759 nan 8.270 nan 0.000 0.445 173 E N 2.452 122.670 120.200 0.030 0.000 2.313 173 E HA 0.218 4.570 4.350 0.003 0.000 0.276 173 E C -1.074 175.555 176.600 0.048 0.000 1.031 173 E CA -0.166 56.279 56.400 0.076 0.000 0.857 173 E CB 0.793 30.576 29.700 0.140 0.000 1.040 173 E HN 0.600 nan 8.360 nan 0.000 0.408 174 D N 2.851 123.275 120.400 0.039 0.000 2.363 174 D HA 0.160 4.802 4.640 0.003 0.000 0.258 174 D C -1.472 174.846 176.300 0.031 0.000 1.259 174 D CA -0.394 53.624 54.000 0.030 0.000 0.921 174 D CB 0.798 41.609 40.800 0.018 0.000 1.201 174 D HN 0.154 nan 8.370 nan 0.000 0.524 175 S N 1.395 117.117 115.700 0.037 0.000 2.523 175 S HA 0.455 4.926 4.470 0.003 0.000 0.275 175 S C 1.508 176.123 174.600 0.026 0.000 1.281 175 S CA -0.189 58.031 58.200 0.033 0.000 1.050 175 S CB 1.656 64.880 63.200 0.041 0.000 0.937 175 S HN 0.545 nan 8.310 nan 0.000 0.492 176 A N 2.091 124.923 122.820 0.020 0.000 2.076 176 A HA -0.040 4.282 4.320 0.003 0.000 0.220 176 A C 0.794 178.388 177.584 0.016 0.000 1.160 176 A CA 0.763 52.810 52.037 0.016 0.000 0.653 176 A CB -0.426 18.582 19.000 0.013 0.000 0.801 176 A HN 0.751 nan 8.150 nan 0.000 0.455 177 C N 0.094 119.406 119.300 0.019 0.000 2.660 177 C HA 0.471 4.933 4.460 0.003 0.000 0.336 177 C C -2.711 172.295 174.990 0.026 0.000 1.058 177 C CA -1.500 57.529 59.018 0.018 0.000 1.368 177 C CB 0.750 28.498 27.740 0.014 0.000 1.884 177 C HN 0.351 nan 8.230 nan 0.000 0.454 178 P HA 0.406 nan 4.420 nan 0.000 0.271 178 P C -0.314 177.013 177.300 0.046 0.000 1.216 178 P CA 0.350 63.478 63.100 0.047 0.000 0.771 178 P CB 0.626 32.356 31.700 0.052 0.000 0.864 179 A N 2.370 125.225 122.820 0.058 0.000 2.295 179 A HA 0.593 4.914 4.320 0.003 0.000 0.318 179 A C 1.029 178.656 177.584 0.073 0.000 1.134 179 A CA -0.167 51.902 52.037 0.053 0.000 0.827 179 A CB 0.845 19.874 19.000 0.049 0.000 1.136 179 A HN 0.517 nan 8.150 nan 0.000 0.493 180 A N 0.272 123.129 122.820 0.061 0.000 2.259 180 A HA 0.411 4.732 4.320 0.003 0.000 0.208 180 A C 0.505 178.122 177.584 0.056 0.000 1.201 180 A CA 0.893 52.982 52.037 0.086 0.000 0.824 180 A CB -0.299 18.751 19.000 0.084 0.000 0.838 180 A HN 0.822 nan 8.150 nan 0.000 0.485 181 E N -0.402 119.826 120.200 0.047 0.000 2.478 181 E HA 0.159 4.510 4.350 0.003 0.000 0.293 181 E C -1.683 174.931 176.600 0.024 0.000 1.011 181 E CA -0.407 56.004 56.400 0.019 0.000 0.834 181 E CB 0.990 30.678 29.700 -0.019 0.000 1.226 181 E HN 0.422 nan 8.360 nan 0.000 0.419 182 E N 1.379 121.586 120.200 0.012 0.000 2.152 182 E HA 0.141 4.492 4.350 0.003 0.000 0.285 182 E C 0.436 177.015 176.600 -0.034 0.000 1.043 182 E CA 0.056 56.483 56.400 0.045 0.000 0.839 182 E CB 1.085 30.871 29.700 0.143 0.000 1.069 182 E HN 0.492 nan 8.360 nan 0.000 0.399 183 S N 3.528 119.258 115.700 0.050 0.000 2.492 183 S HA 0.144 4.616 4.470 0.003 0.000 0.218 183 S C 0.595 175.305 174.600 0.183 0.000 1.016 183 S CA -0.165 58.060 58.200 0.042 0.000 0.916 183 S CB 0.272 63.488 63.200 0.028 0.000 0.791 183 S HN 0.281 nan 8.310 nan 0.000 0.513 184 L N 1.843 123.220 121.223 0.257 0.000 2.354 184 L HA 0.604 4.946 4.340 0.003 0.000 0.269 184 L C -2.984 173.989 176.870 0.172 0.000 1.005 184 L CA -2.786 52.188 54.840 0.224 0.000 0.819 184 L CB 2.156 44.252 42.059 0.063 0.000 1.311 184 L HN -0.099 nan 8.230 nan 0.000 0.423 185 P HA 0.253 nan 4.420 nan 0.000 0.278 185 P C -0.455 176.512 177.300 -0.555 0.000 1.238 185 P CA -0.289 62.271 63.100 -0.900 0.000 0.794 185 P CB 0.763 31.873 31.700 -0.982 0.000 0.955 186 I N 1.747 121.880 120.570 -0.729 0.000 2.634 186 I HA 0.074 4.245 4.170 0.003 0.000 0.284 186 I C 0.964 176.646 176.117 -0.724 0.000 1.124 186 I CA 0.388 61.254 61.300 -0.722 0.000 1.417 186 I CB 0.331 37.702 38.000 -1.047 0.000 1.396 186 I HN 0.401 nan 8.210 nan 0.000 0.571 187 E N 5.100 125.082 120.200 -0.364 0.000 2.224 187 E HA 0.481 4.832 4.350 0.003 0.000 0.265 187 E C -1.639 174.947 176.600 -0.024 0.000 0.878 187 E CA -0.636 55.656 56.400 -0.182 0.000 0.759 187 E CB 1.925 31.552 29.700 -0.122 0.000 1.164 187 E HN 0.297 nan 8.360 nan 0.000 0.414 188 V N 4.835 124.796 119.914 0.078 0.000 2.435 188 V HA 0.447 4.568 4.120 0.003 0.000 0.290 188 V C -0.384 175.764 176.094 0.091 0.000 1.030 188 V CA -0.679 61.712 62.300 0.152 0.000 0.881 188 V CB 1.433 33.414 31.823 0.263 0.000 0.983 188 V HN 0.774 nan 8.190 nan 0.000 0.445 189 M N 5.135 124.779 119.600 0.074 0.000 2.085 189 M HA 0.498 4.979 4.480 0.003 0.000 0.309 189 M C -0.879 175.427 176.300 0.009 0.000 0.947 189 M CA -0.050 55.270 55.300 0.034 0.000 0.918 189 M CB 1.840 34.454 32.600 0.024 0.000 1.504 189 M HN 0.386 nan 8.290 nan 0.000 0.420 190 V N 2.565 122.448 119.914 -0.051 0.000 2.370 190 V HA 0.400 4.522 4.120 0.003 0.000 0.283 190 V C -0.611 175.432 176.094 -0.084 0.000 1.023 190 V CA -0.863 61.344 62.300 -0.155 0.000 0.857 190 V CB 1.536 33.043 31.823 -0.526 0.000 0.985 190 V HN 0.607 nan 8.190 nan 0.000 0.443 191 D N 4.217 124.599 120.400 -0.029 0.000 2.313 191 D HA 0.570 5.211 4.640 0.003 0.000 0.239 191 D C 0.118 176.394 176.300 -0.040 0.000 1.142 191 D CA 0.237 54.215 54.000 -0.037 0.000 0.847 191 D CB 1.734 42.606 40.800 0.120 0.000 1.082 191 D HN 0.741 nan 8.370 nan 0.000 0.480 192 A N 2.570 125.292 122.820 -0.164 0.000 2.271 192 A HA 0.567 4.889 4.320 0.003 0.000 0.317 192 A C -0.511 176.923 177.584 -0.250 0.000 1.245 192 A CA -0.617 51.341 52.037 -0.132 0.000 0.857 192 A CB 0.860 19.875 19.000 0.026 0.000 1.175 192 A HN 0.352 nan 8.150 nan 0.000 0.512 193 V N 3.713 123.462 119.914 -0.275 0.000 2.407 193 V HA 0.307 4.428 4.120 0.003 0.000 0.291 193 V C -0.762 175.242 176.094 -0.150 0.000 1.018 193 V CA -0.398 61.812 62.300 -0.150 0.000 0.842 193 V CB 1.290 33.070 31.823 -0.071 0.000 0.996 193 V HN 0.961 nan 8.190 nan 0.000 0.426 194 H N 5.371 124.330 119.070 -0.185 0.000 2.685 194 H HA 0.507 5.065 4.556 0.002 0.000 0.307 194 H C 0.460 175.693 175.328 -0.158 0.000 1.017 194 H CA -0.456 55.484 56.048 -0.180 0.000 1.237 194 H CB 0.385 30.057 29.762 -0.149 0.000 1.409 194 H HN 0.730 nan 8.280 nan 0.000 0.488 195 K N 1.850 122.004 120.400 -0.410 0.000 2.844 195 K HA -0.309 4.013 4.320 0.003 0.000 0.177 195 K C 0.524 176.973 176.600 -0.252 0.000 0.804 195 K CA 2.158 58.211 56.287 -0.390 0.000 0.458 195 K CB -1.246 30.900 32.500 -0.590 0.000 0.759 195 K HN 0.530 nan 8.250 nan 0.000 0.761 196 L N 0.675 121.719 121.223 -0.298 0.000 2.616 196 L HA 0.155 4.496 4.340 0.003 0.000 0.229 196 L C 0.814 177.687 176.870 0.005 0.000 1.110 196 L CA -0.075 54.686 54.840 -0.132 0.000 0.884 196 L CB 0.228 42.224 42.059 -0.105 0.000 1.115 196 L HN 0.214 nan 8.230 nan 0.000 0.481 197 K N 0.768 121.108 120.400 -0.100 0.000 2.258 197 K HA 0.123 4.444 4.320 0.003 0.000 0.284 197 K C -1.249 175.429 176.600 0.131 0.000 1.051 197 K CA -0.385 55.980 56.287 0.130 0.000 0.923 197 K CB 0.721 33.271 32.500 0.083 0.000 1.046 197 K HN -0.135 nan 8.250 nan 0.000 0.474 198 Y N 3.028 123.346 120.300 0.030 0.000 2.420 198 Y HA 0.334 4.885 4.550 0.002 0.000 0.334 198 Y C -0.964 174.823 175.900 -0.189 0.000 1.094 198 Y CA -0.313 57.715 58.100 -0.119 0.000 1.126 198 Y CB 1.431 39.755 38.460 -0.228 0.000 1.217 198 Y HN 0.666 nan 8.280 nan 0.000 0.462 199 E N 2.997 122.495 120.200 -1.171 0.000 2.392 199 E HA 0.250 4.602 4.350 0.003 0.000 0.279 199 E C -1.933 173.999 176.600 -1.113 0.000 0.964 199 E CA -1.268 54.544 56.400 -0.980 0.000 0.777 199 E CB 1.929 31.433 29.700 -0.326 0.000 1.249 199 E HN 0.675 nan 8.360 nan 0.000 0.449 200 N N 0.408 118.635 118.700 -0.788 0.000 2.310 200 N HA 0.379 5.120 4.740 0.003 0.000 0.292 200 N C -1.783 173.509 175.510 -0.363 0.000 1.049 200 N CA -0.551 52.247 53.050 -0.419 0.000 0.849 200 N CB 0.754 39.091 38.487 -0.251 0.000 1.532 200 N HN 0.245 nan 8.380 nan 0.000 0.479 201 Y N 0.065 120.212 120.300 -0.254 0.000 2.534 201 Y HA 0.764 5.316 4.550 0.002 0.000 0.329 201 Y C 0.315 176.151 175.900 -0.107 0.000 1.154 201 Y CA -0.709 57.280 58.100 -0.185 0.000 1.192 201 Y CB 2.105 40.428 38.460 -0.228 0.000 1.275 201 Y HN 0.517 nan 8.280 nan 0.000 0.491 202 T N 0.590 115.214 114.554 0.116 0.000 2.956 202 T HA 0.531 4.882 4.350 0.003 0.000 0.312 202 T C -1.309 173.449 174.700 0.097 0.000 1.151 202 T CA -0.961 61.183 62.100 0.073 0.000 1.024 202 T CB 1.745 70.632 68.868 0.030 0.000 1.140 202 T HN 0.504 nan 8.240 nan 0.000 0.473 203 S N 1.136 116.890 115.700 0.091 0.000 2.548 203 S HA 0.726 5.197 4.470 0.003 0.000 0.276 203 S C -1.144 173.522 174.600 0.110 0.000 1.129 203 S CA -0.507 57.753 58.200 0.100 0.000 0.931 203 S CB 1.504 64.762 63.200 0.097 0.000 1.068 203 S HN 0.576 nan 8.310 nan 0.000 0.480 204 S N 2.978 118.710 115.700 0.054 0.000 2.501 204 S HA 0.938 5.410 4.470 0.003 0.000 0.301 204 S C -1.203 173.386 174.600 -0.020 0.000 1.096 204 S CA -0.536 57.615 58.200 -0.082 0.000 1.063 204 S CB 0.546 63.646 63.200 -0.166 0.000 1.042 204 S HN 0.640 nan 8.310 nan 0.000 0.494 205 F N 0.027 119.750 119.950 -0.379 0.000 2.741 205 F HA 0.698 5.227 4.527 0.003 0.000 0.311 205 F C -1.922 173.554 175.800 -0.540 0.000 1.149 205 F CA -1.759 55.998 58.000 -0.404 0.000 0.930 205 F CB 0.541 39.379 39.000 -0.270 0.000 1.312 205 F HN 0.370 nan 8.300 nan 0.000 0.450 206 F N 2.396 122.359 119.950 0.021 0.000 2.421 206 F HA 0.512 5.041 4.527 0.003 0.000 0.337 206 F C 1.494 177.344 175.800 0.083 0.000 1.105 206 F CA -0.745 57.227 58.000 -0.047 0.000 1.049 206 F CB 1.539 40.498 39.000 -0.069 0.000 1.139 206 F HN 0.529 nan 8.300 nan 0.000 0.479 207 I N 2.191 122.896 120.570 0.225 0.000 2.194 207 I HA -0.322 3.850 4.170 0.003 0.000 0.246 207 I C 2.506 178.656 176.117 0.055 0.000 1.093 207 I CA 1.449 62.839 61.300 0.151 0.000 1.355 207 I CB -0.324 37.742 38.000 0.111 0.000 1.046 207 I HN 0.652 nan 8.210 nan 0.000 0.413 208 R N 0.375 120.946 120.500 0.118 0.000 2.303 208 R HA -0.164 4.178 4.340 0.003 0.000 0.225 208 R C 0.793 177.056 176.300 -0.061 0.000 1.114 208 R CA 1.583 57.714 56.100 0.052 0.000 1.007 208 R CB -0.419 29.801 30.300 -0.133 0.000 0.861 208 R HN 0.344 nan 8.270 nan 0.000 0.471 209 D N 0.841 121.250 120.400 0.015 0.000 2.423 209 D HA 0.085 4.727 4.640 0.003 0.000 0.208 209 D C 0.669 176.969 176.300 -0.001 0.000 1.068 209 D CA 0.350 54.356 54.000 0.010 0.000 0.860 209 D CB 0.453 41.297 40.800 0.073 0.000 0.992 209 D HN 0.450 nan 8.370 nan 0.000 0.504 210 I N -1.104 119.458 120.570 -0.012 0.000 3.266 210 I HA 0.368 4.540 4.170 0.003 0.000 0.346 210 I C -0.336 175.747 176.117 -0.056 0.000 1.458 210 I CA -0.442 60.814 61.300 -0.073 0.000 0.997 210 I CB 0.338 38.210 38.000 -0.214 0.000 1.733 210 I HN -0.280 nan 8.210 nan 0.000 0.507 211 I N 2.481 123.027 120.570 -0.040 0.000 2.321 211 I HA 0.380 4.552 4.170 0.003 0.000 0.291 211 I C -0.092 176.026 176.117 0.001 0.000 0.998 211 I CA -0.473 60.807 61.300 -0.034 0.000 1.227 211 I CB 1.248 39.213 38.000 -0.057 0.000 1.368 211 I HN 0.345 nan 8.210 nan 0.000 0.466 212 K N 9.087 129.499 120.400 0.020 0.000 2.502 212 K HA 0.557 4.878 4.320 0.003 0.000 0.254 212 K C -2.822 173.808 176.600 0.051 0.000 0.947 212 K CA -1.638 54.658 56.287 0.014 0.000 0.834 212 K CB 1.986 34.493 32.500 0.011 0.000 1.112 212 K HN 0.144 nan 8.250 nan 0.000 0.427 213 P HA 0.174 nan 4.420 nan 0.000 0.281 213 P C -0.942 176.360 177.300 0.003 0.000 1.249 213 P CA -0.462 62.688 63.100 0.083 0.000 0.810 213 P CB 0.718 32.354 31.700 -0.106 0.000 1.008 214 D N 2.293 122.718 120.400 0.041 0.000 2.378 214 D HA 0.081 4.723 4.640 0.003 0.000 0.238 214 D C -1.984 174.291 176.300 -0.042 0.000 1.180 214 D CA -0.503 53.502 54.000 0.007 0.000 0.895 214 D CB -0.218 40.608 40.800 0.043 0.000 1.192 214 D HN 0.212 nan 8.370 nan 0.000 0.438 215 P HA 0.119 nan 4.420 nan 0.000 0.270 215 P C -2.445 174.821 177.300 -0.057 0.000 1.223 215 P CA -0.836 62.216 63.100 -0.081 0.000 0.785 215 P CB -0.300 31.369 31.700 -0.053 0.000 0.923 216 P HA -0.064 nan 4.420 nan 0.000 0.266 216 P C 0.858 178.177 177.300 0.032 0.000 1.186 216 P CA 0.331 63.392 63.100 -0.064 0.000 0.767 216 P CB 0.509 32.036 31.700 -0.288 0.000 0.820 217 K N 2.224 122.698 120.400 0.123 0.000 1.993 217 K HA -0.100 4.222 4.320 0.003 0.000 0.222 217 K C 0.280 176.950 176.600 0.118 0.000 1.021 217 K CA 1.364 57.730 56.287 0.132 0.000 1.023 217 K CB -0.278 32.327 32.500 0.175 0.000 0.799 217 K HN 0.624 nan 8.250 nan 0.000 0.444 218 N N 0.239 119.026 118.700 0.144 0.000 2.284 218 N HA 0.366 5.108 4.740 0.003 0.000 0.300 218 N C -1.572 174.024 175.510 0.143 0.000 1.047 218 N CA -0.739 52.381 53.050 0.117 0.000 0.821 218 N CB 1.495 40.034 38.487 0.088 0.000 1.337 218 N HN 0.014 nan 8.380 nan 0.000 0.482 219 L N 0.259 121.554 121.223 0.120 0.000 2.334 219 L HA 0.685 5.027 4.340 0.003 0.000 0.270 219 L C 0.191 177.110 176.870 0.081 0.000 1.018 219 L CA -0.619 54.300 54.840 0.133 0.000 0.811 219 L CB 1.131 43.269 42.059 0.132 0.000 1.271 219 L HN 0.565 nan 8.230 nan 0.000 0.443 220 Q N 0.231 120.072 119.800 0.069 0.000 2.857 220 Q HA 0.853 5.195 4.340 0.003 0.000 0.319 220 Q C -1.568 174.449 176.000 0.030 0.000 0.963 220 Q CA -0.637 55.188 55.803 0.037 0.000 0.770 220 Q CB 1.922 30.672 28.738 0.019 0.000 1.492 220 Q HN 0.298 nan 8.270 nan 0.000 0.493 221 L N 0.305 121.537 121.223 0.015 0.000 2.250 221 L HA 0.669 5.010 4.340 0.003 0.000 0.252 221 L C -1.339 175.531 176.870 -0.001 0.000 1.054 221 L CA -0.561 54.285 54.840 0.009 0.000 0.856 221 L CB 1.849 43.913 42.059 0.009 0.000 1.443 221 L HN 0.598 nan 8.230 nan 0.000 0.427 222 K N 0.367 120.765 120.400 -0.004 0.000 2.911 222 K HA 0.253 4.574 4.320 0.003 0.000 0.239 222 K C -2.465 174.130 176.600 -0.008 0.000 1.371 222 K CA -0.555 55.727 56.287 -0.008 0.000 0.872 222 K CB 0.887 33.378 32.500 -0.014 0.000 1.322 222 K HN 0.244 nan 8.250 nan 0.000 0.527 223 P HA -0.028 nan 4.420 nan 0.000 0.229 223 P C 0.500 177.796 177.300 -0.006 0.000 1.160 223 P CA 0.040 63.137 63.100 -0.006 0.000 0.777 223 P CB 0.166 31.863 31.700 -0.005 0.000 0.814 224 L N -2.766 118.453 121.223 -0.007 0.000 7.477 224 L HA -0.336 4.006 4.340 0.003 0.000 0.053 224 L C 1.503 178.369 176.870 -0.006 0.000 1.621 224 L CA 1.986 56.822 54.840 -0.007 0.000 1.472 224 L CB -1.549 40.505 42.059 -0.008 0.000 2.899 224 L HN -0.233 nan 8.230 nan 0.000 1.166 225 K N -0.474 119.923 120.400 -0.006 0.000 1.964 225 K HA 0.052 4.373 4.320 0.003 0.000 0.218 225 K C 1.571 178.168 176.600 -0.005 0.000 1.043 225 K CA 2.346 58.630 56.287 -0.005 0.000 0.966 225 K CB -0.374 32.123 32.500 -0.005 0.000 0.739 225 K HN 0.586 nan 8.250 nan 0.000 0.443 226 N N -0.877 117.820 118.700 -0.005 0.000 2.011 226 N HA 0.019 4.760 4.740 0.003 0.000 0.228 226 N C -1.115 174.393 175.510 -0.005 0.000 1.378 226 N CA 0.158 53.206 53.050 -0.005 0.000 0.852 226 N CB 0.650 39.135 38.487 -0.004 0.000 1.111 226 N HN 0.185 nan 8.380 nan 0.000 0.497 227 S N 0.979 116.676 115.700 -0.005 0.000 2.549 227 S HA 0.353 4.824 4.470 0.003 0.000 0.279 227 S C 0.272 174.869 174.600 -0.005 0.000 1.321 227 S CA -0.344 57.853 58.200 -0.005 0.000 1.054 227 S CB 1.138 64.335 63.200 -0.005 0.000 0.899 227 S HN 0.009 nan 8.310 nan 0.000 0.497 228 R N 2.730 123.227 120.500 -0.005 0.000 3.436 228 R HA 0.260 4.602 4.340 0.003 0.000 0.247 228 R C -0.529 175.768 176.300 -0.005 0.000 1.434 228 R CA 0.025 56.122 56.100 -0.005 0.000 1.543 228 R CB -0.417 29.879 30.300 -0.006 0.000 1.289 228 R HN 0.755 nan 8.270 nan 0.000 0.664 229 Q N 0.976 120.773 119.800 -0.005 0.000 2.508 229 Q HA 0.254 4.595 4.340 0.003 0.000 0.247 229 Q C -0.358 175.640 176.000 -0.003 0.000 1.047 229 Q CA -0.601 55.200 55.803 -0.004 0.000 0.783 229 Q CB 2.227 30.962 28.738 -0.004 0.000 1.172 229 Q HN 0.077 nan 8.270 nan 0.000 0.515 230 V N 2.958 122.871 119.914 -0.002 0.000 2.452 230 V HA -0.072 4.049 4.120 0.003 0.000 0.286 230 V C 0.580 176.677 176.094 0.005 0.000 0.995 230 V CA 0.632 62.933 62.300 0.001 0.000 1.116 230 V CB 0.016 31.840 31.823 0.002 0.000 0.954 230 V HN 0.605 nan 8.190 nan 0.000 0.473 231 E N 5.572 125.773 120.200 0.001 0.000 2.174 231 E HA 0.417 4.769 4.350 0.003 0.000 0.282 231 E C -1.377 175.226 176.600 0.005 0.000 0.992 231 E CA -0.427 55.971 56.400 -0.004 0.000 0.803 231 E CB 1.848 31.538 29.700 -0.018 0.000 1.090 231 E HN 0.421 nan 8.360 nan 0.000 0.396 232 V N 3.850 123.776 119.914 0.019 0.000 2.487 232 V HA 0.419 4.541 4.120 0.003 0.000 0.298 232 V C -0.153 175.943 176.094 0.004 0.000 1.028 232 V CA -0.672 61.666 62.300 0.063 0.000 0.860 232 V CB 1.516 33.428 31.823 0.148 0.000 0.991 232 V HN 0.756 nan 8.190 nan 0.000 0.427 233 S N 3.429 119.120 115.700 -0.015 0.000 2.570 233 S HA 0.916 5.387 4.470 0.003 0.000 0.286 233 S C -1.069 173.527 174.600 -0.008 0.000 1.099 233 S CA -0.754 57.313 58.200 -0.223 0.000 0.913 233 S CB 2.417 65.475 63.200 -0.237 0.000 1.085 233 S HN 0.985 nan 8.310 nan 0.000 0.480 234 W N 0.747 121.991 121.300 -0.093 0.000 3.689 234 W HA 0.908 5.570 4.660 0.003 0.000 0.381 234 W C -1.005 175.491 176.519 -0.038 0.000 1.098 234 W CA -0.879 56.427 57.345 -0.066 0.000 1.068 234 W CB 0.307 29.710 29.460 -0.095 0.000 1.581 234 W HN 0.805 nan 8.180 nan 0.000 0.618 235 E N -0.705 119.760 120.200 0.441 0.000 2.390 235 E HA 0.297 4.649 4.350 0.003 0.000 0.280 235 E C -1.828 175.075 176.600 0.505 0.000 0.992 235 E CA -0.960 55.636 56.400 0.326 0.000 0.790 235 E CB 1.972 31.787 29.700 0.192 0.000 1.248 235 E HN 0.444 nan 8.360 nan 0.000 0.447 236 Y N 2.147 122.544 120.300 0.162 0.000 2.610 236 Y HA 0.071 4.623 4.550 0.003 0.000 0.332 236 Y C -1.721 174.258 175.900 0.131 0.000 1.201 236 Y CA -1.649 56.483 58.100 0.053 0.000 1.465 236 Y CB 0.334 38.510 38.460 -0.473 0.000 1.283 236 Y HN 0.323 nan 8.280 nan 0.000 0.563 237 P HA -0.100 nan 4.420 nan 0.000 0.266 237 P C -0.187 177.288 177.300 0.291 0.000 1.193 237 P CA 0.257 63.474 63.100 0.196 0.000 0.770 237 P CB 0.722 32.498 31.700 0.126 0.000 0.836 238 D N 0.295 120.831 120.400 0.227 0.000 2.178 238 D HA -0.117 4.524 4.640 0.003 0.000 0.202 238 D C 1.792 178.222 176.300 0.217 0.000 0.974 238 D CA 1.823 55.955 54.000 0.220 0.000 0.841 238 D CB -0.630 40.259 40.800 0.148 0.000 0.953 238 D HN 0.475 nan 8.370 nan 0.000 0.478 239 T N -2.846 111.825 114.554 0.195 0.000 2.985 239 T HA -0.133 4.218 4.350 0.003 0.000 0.266 239 T C 1.065 175.876 174.700 0.184 0.000 1.076 239 T CA -0.204 61.986 62.100 0.150 0.000 1.135 239 T CB -0.341 68.594 68.868 0.111 0.000 0.890 239 T HN 0.209 nan 8.240 nan 0.000 0.480 240 W N 2.927 124.289 121.300 0.103 0.000 2.231 240 W HA 0.306 4.967 4.660 0.002 0.000 0.341 240 W C 0.042 176.660 176.519 0.166 0.000 1.298 240 W CA -0.248 57.169 57.345 0.120 0.000 1.266 240 W CB 0.383 29.921 29.460 0.129 0.000 1.172 240 W HN 0.128 nan 8.180 nan 0.000 0.568 241 S N 2.564 117.742 115.700 -0.870 0.000 2.572 241 S HA 0.193 4.664 4.470 0.003 0.000 0.279 241 S C 0.177 174.644 174.600 -0.222 0.000 1.341 241 S CA 0.083 57.875 58.200 -0.679 0.000 1.043 241 S CB 0.697 63.162 63.200 -1.225 0.000 0.887 241 S HN 0.479 nan 8.310 nan 0.000 0.516 242 T N 1.845 116.380 114.554 -0.031 0.000 2.932 242 T HA 0.702 5.053 4.350 0.003 0.000 0.289 242 T C -3.114 171.823 174.700 0.394 0.000 1.039 242 T CA -2.156 60.043 62.100 0.165 0.000 1.024 242 T CB 1.180 70.017 68.868 -0.052 0.000 1.090 242 T HN 0.301 nan 8.240 nan 0.000 0.496 243 P HA 0.313 nan 4.420 nan 0.000 0.276 243 P C 0.604 178.169 177.300 0.442 0.000 1.235 243 P CA -0.448 62.792 63.100 0.233 0.000 0.772 243 P CB 0.279 32.071 31.700 0.153 0.000 0.871 244 H N 0.726 120.057 119.070 0.435 0.000 2.539 244 H HA -0.104 4.454 4.556 0.003 0.000 0.292 244 H C 1.730 177.305 175.328 0.412 0.000 1.069 244 H CA 1.776 58.142 56.048 0.531 0.000 1.244 244 H CB -0.492 29.410 29.762 0.233 0.000 1.365 244 H HN 0.463 nan 8.280 nan 0.000 0.575 245 S N -0.905 115.023 115.700 0.381 0.000 2.421 245 S HA -0.120 4.351 4.470 0.003 0.000 0.224 245 S C 2.087 176.832 174.600 0.241 0.000 1.035 245 S CA 0.115 58.469 58.200 0.257 0.000 0.953 245 S CB -0.569 62.733 63.200 0.169 0.000 0.810 245 S HN 0.435 nan 8.310 nan 0.000 0.497 246 Y N 1.139 121.477 120.300 0.063 0.000 2.516 246 Y HA 0.356 4.908 4.550 0.003 0.000 0.291 246 Y C 0.009 175.741 175.900 -0.280 0.000 1.131 246 Y CA 0.327 58.316 58.100 -0.185 0.000 1.281 246 Y CB 0.201 38.417 38.460 -0.406 0.000 1.013 246 Y HN 0.269 nan 8.280 nan 0.000 0.554 247 F N 0.427 120.633 119.950 0.427 0.000 2.542 247 F HA 0.289 4.817 4.527 0.003 0.000 0.323 247 F C 0.375 176.571 175.800 0.660 0.000 1.411 247 F CA -0.878 57.439 58.000 0.528 0.000 1.124 247 F CB 0.195 39.542 39.000 0.577 0.000 1.331 247 F HN -0.259 nan 8.300 nan 0.000 0.560 248 S N 1.729 117.712 115.700 0.470 0.000 2.569 248 S HA 0.306 4.778 4.470 0.003 0.000 0.274 248 S C -0.110 174.545 174.600 0.091 0.000 1.353 248 S CA -0.292 58.065 58.200 0.263 0.000 1.023 248 S CB 1.166 64.326 63.200 -0.066 0.000 0.876 248 S HN 0.187 nan 8.310 nan 0.000 0.540 249 L N 0.722 121.922 121.223 -0.038 0.000 2.279 249 L HA 0.733 5.074 4.340 0.003 0.000 0.262 249 L C 0.508 177.160 176.870 -0.363 0.000 1.019 249 L CA -0.300 54.227 54.840 -0.522 0.000 0.823 249 L CB 1.858 43.182 42.059 -1.224 0.000 1.358 249 L HN 0.785 nan 8.230 nan 0.000 0.432 250 T N -0.195 113.977 114.554 -0.637 0.000 2.883 250 T HA 0.798 5.149 4.350 0.003 0.000 0.296 250 T C -1.514 172.824 174.700 -0.603 0.000 1.117 250 T CA -0.198 61.715 62.100 -0.312 0.000 1.006 250 T CB 0.951 69.744 68.868 -0.126 0.000 1.191 250 T HN 0.167 nan 8.240 nan 0.000 0.508 251 F N 0.640 120.695 119.950 0.176 0.000 2.613 251 F HA 0.671 5.200 4.527 0.003 0.000 0.310 251 F C -0.213 175.625 175.800 0.064 0.000 1.085 251 F CA -0.951 57.107 58.000 0.096 0.000 0.945 251 F CB 1.606 40.545 39.000 -0.102 0.000 1.298 251 F HN 0.600 nan 8.300 nan 0.000 0.455 252 C N 2.946 122.179 119.300 -0.111 0.000 2.346 252 C HA 0.825 5.287 4.460 0.003 0.000 0.326 252 C C -0.980 173.792 174.990 -0.365 0.000 1.224 252 C CA -0.525 58.118 59.018 -0.625 0.000 1.408 252 C CB -0.123 26.785 27.740 -1.386 0.000 2.089 252 C HN 0.577 nan 8.230 nan 0.000 0.456 253 V N 7.648 127.416 119.914 -0.244 0.000 2.364 253 V HA 0.360 4.481 4.120 0.003 0.000 0.272 253 V C 0.325 176.367 176.094 -0.087 0.000 1.036 253 V CA 0.100 62.349 62.300 -0.084 0.000 0.880 253 V CB 0.927 32.747 31.823 -0.005 0.000 0.991 253 V HN 0.961 nan 8.190 nan 0.000 0.460 254 Q N 3.339 123.117 119.800 -0.036 0.000 3.083 254 Q HA 0.839 5.181 4.340 0.003 0.000 0.197 254 Q C -0.894 174.993 176.000 -0.187 0.000 1.107 254 Q CA -0.347 55.352 55.803 -0.173 0.000 0.675 254 Q CB 2.142 30.623 28.738 -0.429 0.000 3.807 254 Q HN 0.495 nan 8.270 nan 0.000 0.357 255 V N -1.498 118.254 119.914 -0.269 0.000 3.336 255 V HA 0.177 4.299 4.120 0.003 0.000 0.312 255 V C -1.788 174.163 176.094 -0.239 0.000 1.794 255 V CA -0.550 61.628 62.300 -0.203 0.000 0.948 255 V CB 1.781 33.529 31.823 -0.126 0.000 0.974 255 V HN 0.856 nan 8.190 nan 0.000 0.485 265 D N -0.542 119.869 120.400 0.019 0.000 2.489 265 D HA 0.075 4.716 4.640 0.003 0.000 0.343 265 D C 0.191 176.495 176.300 0.006 0.000 1.295 265 D CA -0.163 53.843 54.000 0.009 0.000 0.908 265 D CB -0.297 40.496 40.800 -0.012 0.000 1.382 265 D HN 0.159 nan 8.370 nan 0.000 0.468 266 R N 0.643 121.157 120.500 0.023 0.000 2.491 266 R HA 0.669 5.011 4.340 0.003 0.000 0.283 266 R C -0.130 176.191 176.300 0.036 0.000 1.072 266 R CA -0.120 55.972 56.100 -0.013 0.000 1.048 266 R CB 0.381 30.687 30.300 0.011 0.000 0.983 266 R HN 0.116 nan 8.270 nan 0.000 0.450 267 V N 4.316 124.190 119.914 -0.067 0.000 2.349 267 V HA 0.459 4.581 4.120 0.003 0.000 0.284 267 V C -0.891 175.183 176.094 -0.033 0.000 1.014 267 V CA -0.816 61.505 62.300 0.035 0.000 0.826 267 V CB 0.736 32.586 31.823 0.045 0.000 1.009 267 V HN 0.744 nan 8.190 nan 0.000 0.431 268 F N 2.557 122.565 119.950 0.096 0.000 2.371 268 F HA 0.763 5.292 4.527 0.003 0.000 0.329 268 F C 0.733 176.632 175.800 0.165 0.000 1.107 268 F CA -0.030 58.056 58.000 0.143 0.000 1.137 268 F CB 1.855 40.947 39.000 0.154 0.000 1.214 268 F HN 0.478 nan 8.300 nan 0.000 0.536 269 T N 0.068 114.856 114.554 0.391 0.000 2.827 269 T HA 0.186 4.538 4.350 0.003 0.000 0.328 269 T C -0.308 174.625 174.700 0.387 0.000 1.598 269 T CA -0.648 61.645 62.100 0.322 0.000 1.043 269 T CB 1.366 70.396 68.868 0.270 0.000 1.447 269 T HN 0.572 nan 8.240 nan 0.000 0.491 270 D N 0.867 121.444 120.400 0.294 0.000 2.414 270 D HA 0.124 4.765 4.640 0.003 0.000 0.237 270 D C 0.742 177.244 176.300 0.338 0.000 0.975 270 D CA 0.538 54.724 54.000 0.310 0.000 0.917 270 D CB 0.265 41.166 40.800 0.169 0.000 1.061 270 D HN 0.710 nan 8.370 nan 0.000 0.480 271 K N 0.467 120.973 120.400 0.178 0.000 2.402 271 K HA 0.003 4.325 4.320 0.003 0.000 0.265 271 K C 0.748 177.315 176.600 -0.056 0.000 0.978 271 K CA 0.305 56.627 56.287 0.057 0.000 0.913 271 K CB 0.239 32.727 32.500 -0.020 0.000 0.954 271 K HN -0.233 nan 8.250 nan 0.000 0.511 272 T N -0.279 114.118 114.554 -0.261 0.000 3.272 272 T HA 0.047 4.399 4.350 0.003 0.000 0.250 272 T C -0.448 173.447 174.700 -1.341 0.000 1.082 272 T CA -0.052 61.627 62.100 -0.701 0.000 0.968 272 T CB -0.423 68.164 68.868 -0.469 0.000 1.015 272 T HN 0.580 nan 8.240 nan 0.000 0.563 273 S N -0.652 114.495 115.700 -0.921 0.000 2.552 273 S HA 0.780 5.252 4.470 0.003 0.000 0.272 273 S C -1.537 172.837 174.600 -0.376 0.000 1.150 273 S CA -0.024 57.706 58.200 -0.785 0.000 0.849 273 S CB 1.393 64.303 63.200 -0.483 0.000 1.113 273 S HN 0.567 nan 8.310 nan 0.000 0.458 274 A N 1.662 124.345 122.820 -0.227 0.000 2.536 274 A HA 0.889 5.210 4.320 0.003 0.000 0.293 274 A C -1.153 176.420 177.584 -0.018 0.000 1.119 274 A CA -0.632 51.371 52.037 -0.056 0.000 0.654 274 A CB 1.344 20.374 19.000 0.050 0.000 1.291 274 A HN 0.814 nan 8.150 nan 0.000 0.439 275 T N 0.090 114.648 114.554 0.007 0.000 2.933 275 T HA 0.664 5.015 4.350 0.003 0.000 0.305 275 T C -0.214 174.497 174.700 0.019 0.000 1.092 275 T CA 0.133 62.239 62.100 0.009 0.000 1.008 275 T CB 1.363 70.227 68.868 -0.006 0.000 1.102 275 T HN 1.838 nan 8.240 nan 0.000 0.469 276 V N 0.032 119.957 119.914 0.017 0.000 3.271 276 V HA 0.884 5.006 4.120 0.003 0.000 0.305 276 V C -1.124 174.973 176.094 0.005 0.000 1.303 276 V CA -1.087 61.221 62.300 0.014 0.000 1.038 276 V CB 1.283 33.114 31.823 0.014 0.000 1.197 276 V HN 0.726 nan 8.190 nan 0.000 0.478 277 I N 0.425 120.995 120.570 0.000 0.000 2.474 277 I HA 0.694 4.865 4.170 0.003 0.000 0.294 277 I C 0.085 176.197 176.117 -0.009 0.000 1.005 277 I CA -0.375 60.922 61.300 -0.004 0.000 1.113 277 I CB 1.136 39.133 38.000 -0.004 0.000 1.289 277 I HN 1.039 nan 8.210 nan 0.000 0.436 278 C N 6.897 126.191 119.300 -0.009 0.000 2.553 278 C HA 0.769 5.230 4.460 0.003 0.000 0.345 278 C C 0.477 175.457 174.990 -0.016 0.000 1.369 278 C CA -0.223 58.788 59.018 -0.013 0.000 2.447 278 C CB 0.060 27.794 27.740 -0.010 0.000 2.358 278 C HN 0.971 nan 8.230 nan 0.000 0.676 284 I N 2.077 122.592 120.570 -0.092 0.000 2.846 284 I HA 0.865 5.037 4.170 0.003 0.000 0.307 284 I C -0.045 176.022 176.117 -0.083 0.000 1.053 284 I CA -0.173 61.074 61.300 -0.088 0.000 1.050 284 I CB 2.246 40.223 38.000 -0.038 0.000 1.239 284 I HN 0.827 nan 8.210 nan 0.000 0.439 285 S N 1.972 117.632 115.700 -0.066 0.000 2.595 285 S HA 0.782 5.253 4.470 0.003 0.000 0.270 285 S C -1.511 173.225 174.600 0.227 0.000 1.145 285 S CA -0.853 57.386 58.200 0.065 0.000 0.825 285 S CB 1.596 64.785 63.200 -0.017 0.000 1.107 285 S HN 0.824 nan 8.310 nan 0.000 0.461 286 V N 1.123 121.213 119.914 0.293 0.000 2.777 286 V HA 0.663 4.784 4.120 0.003 0.000 0.306 286 V C -1.016 174.937 176.094 -0.236 0.000 1.112 286 V CA -0.500 61.812 62.300 0.021 0.000 0.917 286 V CB 1.891 33.521 31.823 -0.321 0.000 1.018 286 V HN 1.032 nan 8.190 nan 0.000 0.426 287 R N 3.698 123.857 120.500 -0.569 0.000 2.608 287 R HA 0.937 5.278 4.340 0.003 0.000 0.255 287 R C -0.530 175.628 176.300 -0.236 0.000 1.086 287 R CA -0.169 55.546 56.100 -0.642 0.000 1.125 287 R CB 1.829 31.487 30.300 -1.071 0.000 1.193 287 R HN 0.955 nan 8.270 nan 0.000 0.553 288 A N 0.808 123.538 122.820 -0.150 0.000 2.486 288 A HA 0.389 4.711 4.320 0.003 0.000 0.300 288 A C -1.549 175.802 177.584 -0.388 0.000 1.048 288 A CA -0.590 51.208 52.037 -0.399 0.000 0.696 288 A CB 2.022 20.624 19.000 -0.664 0.000 1.278 288 A HN 0.639 nan 8.150 nan 0.000 0.405 289 Q N 1.563 120.962 119.800 -0.668 0.000 2.389 289 Q HA 0.331 4.673 4.340 0.003 0.000 0.277 289 Q C -1.407 174.210 176.000 -0.638 0.000 1.082 289 Q CA -0.707 54.634 55.803 -0.770 0.000 0.810 289 Q CB 2.019 29.894 28.738 -1.437 0.000 1.374 289 Q HN 0.761 nan 8.270 nan 0.000 0.422 290 D N 2.588 122.752 120.400 -0.393 0.000 2.531 290 D HA -0.082 4.559 4.640 0.003 0.000 0.239 290 D C 0.918 177.085 176.300 -0.222 0.000 1.144 290 D CA 0.553 54.469 54.000 -0.141 0.000 0.869 290 D CB 0.846 41.798 40.800 0.253 0.000 1.160 290 D HN 0.682 nan 8.370 nan 0.000 0.484 291 R N 3.479 123.810 120.500 -0.282 0.000 2.096 291 R HA -0.237 4.105 4.340 0.003 0.000 0.240 291 R C 1.380 177.444 176.300 -0.393 0.000 1.139 291 R CA 1.581 57.446 56.100 -0.393 0.000 0.952 291 R CB -0.242 29.731 30.300 -0.546 0.000 0.854 291 R HN 0.636 nan 8.270 nan 0.000 0.436 292 Y N -1.312 118.872 120.300 -0.193 0.000 2.176 292 Y HA -0.084 4.468 4.550 0.003 0.000 0.291 292 Y C 0.511 176.134 175.900 -0.463 0.000 1.122 292 Y CA 0.595 58.440 58.100 -0.425 0.000 1.128 292 Y CB -0.084 37.949 38.460 -0.712 0.000 1.005 292 Y HN -0.010 nan 8.280 nan 0.000 0.509 293 Y N -0.886 119.504 120.300 0.150 0.000 2.457 293 Y HA 0.300 4.852 4.550 0.003 0.000 0.333 293 Y C 0.656 176.527 175.900 -0.048 0.000 1.119 293 Y CA -1.860 56.277 58.100 0.063 0.000 1.143 293 Y CB 1.061 39.581 38.460 0.100 0.000 1.230 293 Y HN -0.302 nan 8.280 nan 0.000 0.469 294 S N 1.104 116.861 115.700 0.096 0.000 3.864 294 S HA 0.092 4.564 4.470 0.003 0.000 0.202 294 S C 0.502 175.056 174.600 -0.077 0.000 1.402 294 S CA -0.360 57.808 58.200 -0.055 0.000 1.072 294 S CB -0.873 62.312 63.200 -0.025 0.000 1.383 294 S HN 0.596 nan 8.310 nan 0.000 0.458 295 S N 1.870 117.524 115.700 -0.078 0.000 2.536 295 S HA 0.195 4.667 4.470 0.003 0.000 0.248 295 S C 0.909 175.402 174.600 -0.178 0.000 1.287 295 S CA -0.541 57.613 58.200 -0.076 0.000 0.978 295 S CB 0.154 63.343 63.200 -0.017 0.000 0.992 295 S HN 0.547 nan 8.310 nan 0.000 0.539 296 S N 0.308 115.929 115.700 -0.133 0.000 2.525 296 S HA 0.293 4.765 4.470 0.003 0.000 0.278 296 S C -0.687 173.810 174.600 -0.172 0.000 1.234 296 S CA -0.542 57.593 58.200 -0.108 0.000 1.058 296 S CB 0.156 63.344 63.200 -0.020 0.000 0.983 296 S HN 0.493 nan 8.310 nan 0.000 0.495 297 W N 2.394 123.629 121.300 -0.109 0.000 2.158 297 W HA 0.269 4.930 4.660 0.002 0.000 0.339 297 W C 1.325 177.698 176.519 -0.244 0.000 1.294 297 W CA -0.227 56.993 57.345 -0.208 0.000 1.231 297 W CB 0.441 29.753 29.460 -0.245 0.000 1.143 297 W HN 0.739 nan 8.180 nan 0.000 0.571 298 S N 1.717 117.403 115.700 -0.024 0.000 2.624 298 S HA 0.212 4.684 4.470 0.003 0.000 0.263 298 S C 0.245 174.701 174.600 -0.240 0.000 1.287 298 S CA -0.931 57.190 58.200 -0.131 0.000 0.990 298 S CB 0.810 63.909 63.200 -0.168 0.000 0.950 298 S HN 0.458 nan 8.310 nan 0.000 0.561 299 E N -0.077 120.015 120.200 -0.180 0.000 2.416 299 E HA 0.115 4.466 4.350 0.003 0.000 0.254 299 E C -0.652 175.795 176.600 -0.254 0.000 1.241 299 E CA 0.079 56.374 56.400 -0.175 0.000 0.969 299 E CB 0.212 29.883 29.700 -0.049 0.000 0.999 299 E HN 0.741 nan 8.360 nan 0.000 0.481 300 W N -0.445 120.818 121.300 -0.062 0.000 2.283 300 W HA 0.461 5.123 4.660 0.002 0.000 0.341 300 W C -0.007 176.466 176.519 -0.076 0.000 1.206 300 W CA -0.478 56.814 57.345 -0.088 0.000 1.294 300 W CB 0.967 30.370 29.460 -0.096 0.000 1.154 300 W HN 0.382 nan 8.180 nan 0.000 0.613 301 A N 2.204 125.152 122.820 0.215 0.000 2.363 301 A HA 0.636 4.957 4.320 0.003 0.000 0.296 301 A C -0.501 177.135 177.584 0.087 0.000 1.237 301 A CA -0.517 51.579 52.037 0.099 0.000 0.773 301 A CB 0.459 19.479 19.000 0.033 0.000 1.153 301 A HN 0.437 nan 8.150 nan 0.000 0.473 302 S N 0.050 115.783 115.700 0.056 0.000 2.655 302 S HA 0.739 5.211 4.470 0.003 0.000 0.265 302 S C -0.176 174.431 174.600 0.011 0.000 1.240 302 S CA -0.426 57.783 58.200 0.014 0.000 0.986 302 S CB 1.507 64.700 63.200 -0.012 0.000 0.985 302 S HN 1.241 nan 8.310 nan 0.000 0.562 303 V N 1.842 121.753 119.914 -0.005 0.000 3.174 303 V HA 0.361 4.482 4.120 0.003 0.000 0.280 303 V C -2.544 173.543 176.094 -0.012 0.000 1.554 303 V CA -1.697 60.604 62.300 0.001 0.000 1.016 303 V CB 2.459 34.292 31.823 0.016 0.000 1.197 303 V HN 0.747 nan 8.190 nan 0.000 0.453 304 P HA 0.233 nan 4.420 nan 0.000 0.270 304 P C -0.132 177.158 177.300 -0.016 0.000 1.223 304 P CA -0.008 63.084 63.100 -0.014 0.000 0.785 304 P CB 0.495 32.190 31.700 -0.009 0.000 0.923 305 C N 0.000 119.287 119.300 -0.021 0.000 2.653 305 C HA 0.000 4.462 4.460 0.003 0.000 0.325 305 C CA 0.000 59.005 59.018 -0.022 0.000 1.963 305 C CB 0.000 27.723 27.740 -0.028 0.000 2.134 305 C HN 0.000 nan 8.230 nan 0.000 0.568