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 1lnf_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 0.000 176.104 176.117 -0.022 0.000 1.063 1 I CA 0.000 61.240 61.300 -0.101 0.000 1.566 1 I CB 0.000 37.809 38.000 -0.318 0.000 1.214 2 T N 3.778 118.312 114.554 -0.033 0.000 2.770 2 T HA 0.776 5.126 4.350 -0.000 0.000 0.283 2 T C 0.084 174.782 174.700 -0.004 0.000 0.988 2 T CA -0.385 61.714 62.100 -0.002 0.000 0.957 2 T CB 1.722 70.589 68.868 -0.002 0.000 0.930 2 T HN 0.945 nan 8.240 nan 0.000 0.443 3 G N 1.683 110.497 108.800 0.024 0.000 2.494 3 G HA2 0.529 4.489 3.960 -0.000 0.000 0.308 3 G HA3 0.529 4.489 3.960 -0.000 0.000 0.308 3 G C -1.222 173.722 174.900 0.075 0.000 1.263 3 G CA -0.663 44.457 45.100 0.034 0.000 0.840 3 G HN 0.544 nan 8.290 nan 0.000 0.479 4 T N 1.465 116.093 114.554 0.123 0.000 2.799 4 T HA 0.573 4.923 4.350 -0.000 0.000 0.286 4 T C 0.327 175.124 174.700 0.161 0.000 0.973 4 T CA -0.093 62.092 62.100 0.142 0.000 1.035 4 T CB 1.230 70.214 68.868 0.193 0.000 0.932 4 T HN 0.502 nan 8.240 nan 0.000 0.469 5 S N 2.654 118.423 115.700 0.114 0.000 2.549 5 S HA 0.481 4.951 4.470 -0.000 0.000 0.279 5 S C 0.545 175.219 174.600 0.123 0.000 1.321 5 S CA -0.437 57.828 58.200 0.108 0.000 1.054 5 S CB 0.904 64.141 63.200 0.061 0.000 0.899 5 S HN 0.806 nan 8.310 nan 0.000 0.497 6 T N 1.434 116.075 114.554 0.144 0.000 2.647 6 T HA 0.603 4.953 4.350 -0.000 0.000 0.295 6 T C -1.706 173.059 174.700 0.108 0.000 1.126 6 T CA -0.503 61.678 62.100 0.135 0.000 1.040 6 T CB 0.992 69.976 68.868 0.192 0.000 1.472 6 T HN 0.313 nan 8.240 nan 0.000 0.500 7 V N 1.303 121.264 119.914 0.079 0.000 2.638 7 V HA 0.806 4.926 4.120 -0.000 0.000 0.306 7 V C 0.694 176.809 176.094 0.035 0.000 1.052 7 V CA -0.309 62.023 62.300 0.052 0.000 0.885 7 V CB 1.350 33.193 31.823 0.034 0.000 0.999 7 V HN 1.102 nan 8.190 nan 0.000 0.424 8 G N 1.909 110.731 108.800 0.037 0.000 2.932 8 G HA2 0.758 4.718 3.960 -0.000 0.000 0.283 8 G HA3 0.758 4.718 3.960 -0.000 0.000 0.283 8 G C -1.455 173.455 174.900 0.017 0.000 1.336 8 G CA -0.782 44.349 45.100 0.052 0.000 1.056 8 G HN 0.766 nan 8.290 nan 0.000 0.522 9 V N -0.902 119.034 119.914 0.037 0.000 2.925 9 V HA 0.953 5.073 4.120 -0.000 0.000 0.311 9 V C 0.139 176.042 176.094 -0.318 0.000 1.104 9 V CA 0.588 62.844 62.300 -0.074 0.000 0.954 9 V CB 1.739 33.585 31.823 0.039 0.000 1.022 9 V HN 1.603 nan 8.190 nan 0.000 0.427 10 G N 4.653 113.138 108.800 -0.525 0.000 2.634 10 G HA2 0.637 4.597 3.960 -0.000 0.000 0.309 10 G HA3 0.637 4.597 3.960 -0.000 0.000 0.309 10 G C -1.717 172.796 174.900 -0.645 0.000 1.299 10 G CA -0.924 43.609 45.100 -0.945 0.000 0.798 10 G HN 0.774 nan 8.290 nan 0.000 0.490 11 R N -0.865 119.366 120.500 -0.449 0.000 2.670 11 R HA 0.606 4.946 4.340 -0.000 0.000 0.289 11 R C 0.336 176.541 176.300 -0.159 0.000 0.965 11 R CA -0.283 55.732 56.100 -0.141 0.000 0.899 11 R CB 1.960 32.329 30.300 0.115 0.000 1.173 11 R HN 0.797 nan 8.270 nan 0.000 0.456 12 G N 0.501 109.205 108.800 -0.159 0.000 2.535 12 G HA2 0.209 4.169 3.960 -0.000 0.000 0.303 12 G HA3 0.209 4.169 3.960 -0.000 0.000 0.303 12 G C 0.921 175.776 174.900 -0.075 0.000 1.237 12 G CA -0.627 44.371 45.100 -0.169 0.000 0.986 12 G HN 0.399 nan 8.290 nan 0.000 0.494 13 V N 0.046 119.922 119.914 -0.063 0.000 2.317 13 V HA -0.177 3.943 4.120 -0.000 0.000 0.251 13 V C 2.584 178.690 176.094 0.019 0.000 1.065 13 V CA 1.542 63.838 62.300 -0.007 0.000 1.049 13 V CB -0.577 31.250 31.823 0.006 0.000 0.651 13 V HN 0.482 nan 8.190 nan 0.000 0.450 14 L N -0.122 121.112 121.223 0.018 0.000 2.599 14 L HA 0.256 4.596 4.340 -0.000 0.000 0.230 14 L C 1.750 178.630 176.870 0.017 0.000 1.141 14 L CA 0.838 55.693 54.840 0.025 0.000 0.877 14 L CB -0.470 41.608 42.059 0.032 0.000 1.009 14 L HN 0.596 nan 8.230 nan 0.000 0.447 15 G N 0.196 109.003 108.800 0.012 0.000 2.175 15 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 15 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 15 G C -0.001 174.910 174.900 0.018 0.000 0.982 15 G CA 0.200 45.315 45.100 0.026 0.000 0.641 15 G HN 0.512 nan 8.290 nan 0.000 0.527 16 D N 0.515 120.906 120.400 -0.015 0.000 2.345 16 D HA 0.408 5.048 4.640 -0.000 0.000 0.247 16 D C 0.274 176.539 176.300 -0.059 0.000 1.108 16 D CA -0.260 53.720 54.000 -0.033 0.000 0.894 16 D CB 1.053 41.818 40.800 -0.059 0.000 1.203 16 D HN 0.470 nan 8.370 nan 0.000 0.430 17 Q N 0.876 120.658 119.800 -0.030 0.000 2.261 17 Q HA 0.261 4.601 4.340 -0.000 0.000 0.252 17 Q C -0.555 175.363 176.000 -0.136 0.000 0.915 17 Q CA -0.662 55.126 55.803 -0.026 0.000 0.915 17 Q CB 0.827 29.624 28.738 0.098 0.000 1.204 17 Q HN 0.569 nan 8.270 nan 0.000 0.421 18 K N 2.260 122.527 120.400 -0.221 0.000 2.533 18 K HA 0.439 4.759 4.320 -0.000 0.000 0.272 18 K C -1.242 175.229 176.600 -0.215 0.000 0.985 18 K CA -0.965 55.140 56.287 -0.303 0.000 0.876 18 K CB 1.052 33.143 32.500 -0.683 0.000 1.452 18 K HN 0.457 nan 8.250 nan 0.000 0.439 19 N N 1.420 120.052 118.700 -0.113 0.000 2.473 19 N HA 0.505 5.245 4.740 -0.000 0.000 0.291 19 N C -0.222 175.299 175.510 0.018 0.000 1.083 19 N CA -0.454 52.575 53.050 -0.034 0.000 0.951 19 N CB 1.072 39.572 38.487 0.021 0.000 1.164 19 N HN 0.589 nan 8.380 nan 0.000 0.480 20 I N -1.731 118.828 120.570 -0.019 0.000 2.828 20 I HA 0.489 4.659 4.170 -0.000 0.000 0.302 20 I C -0.626 175.504 176.117 0.023 0.000 1.101 20 I CA -1.119 60.195 61.300 0.023 0.000 1.031 20 I CB 2.014 39.957 38.000 -0.094 0.000 1.231 20 I HN 0.149 nan 8.210 nan 0.000 0.427 21 N N 2.665 121.402 118.700 0.062 0.000 2.430 21 N HA 0.437 5.177 4.740 -0.000 0.000 0.265 21 N C -0.394 175.190 175.510 0.123 0.000 1.100 21 N CA -0.077 53.012 53.050 0.065 0.000 0.961 21 N CB 1.172 39.662 38.487 0.004 0.000 1.075 21 N HN 0.809 nan 8.380 nan 0.000 0.478 22 T N -1.277 113.344 114.554 0.113 0.000 2.888 22 T HA 0.595 4.945 4.350 -0.000 0.000 0.288 22 T C -0.372 174.457 174.700 0.215 0.000 1.063 22 T CA -0.797 61.398 62.100 0.158 0.000 1.010 22 T CB 1.755 70.764 68.868 0.235 0.000 1.214 22 T HN 0.150 nan 8.240 nan 0.000 0.533 23 T N 1.368 116.095 114.554 0.288 0.000 2.881 23 T HA 0.484 4.834 4.350 -0.000 0.000 0.290 23 T C -1.926 173.000 174.700 0.377 0.000 1.000 23 T CA -0.476 61.794 62.100 0.282 0.000 0.978 23 T CB 1.012 69.996 68.868 0.193 0.000 0.997 23 T HN 0.640 nan 8.240 nan 0.000 0.443 24 Y N 2.154 122.537 120.300 0.139 0.000 2.331 24 Y HA 0.606 5.156 4.550 -0.000 0.000 0.338 24 Y C -0.038 175.857 175.900 -0.008 0.000 0.976 24 Y CA -0.700 57.366 58.100 -0.057 0.000 1.137 24 Y CB 1.294 39.656 38.460 -0.164 0.000 1.172 24 Y HN 0.585 nan 8.280 nan 0.000 0.478 25 S N 4.761 120.120 115.700 -0.568 0.000 2.479 25 S HA 0.366 4.836 4.470 -0.000 0.000 0.169 25 S C 0.073 174.415 174.600 -0.431 0.000 1.181 25 S CA 0.354 58.272 58.200 -0.471 0.000 1.169 25 S CB -0.314 62.831 63.200 -0.092 0.000 1.384 25 S HN 1.040 nan 8.310 nan 0.000 0.412 26 T N 1.653 115.692 114.554 -0.859 0.000 13.229 26 T HA -0.253 4.097 4.350 -0.000 0.000 0.418 26 T C -0.026 174.347 174.700 -0.546 0.000 1.449 26 T CA 1.900 63.684 62.100 -0.528 0.000 2.373 26 T CB -1.426 67.294 68.868 -0.246 0.000 2.798 26 T HN 0.622 nan 8.240 nan 0.000 0.615 27 Y N -0.076 120.033 120.300 -0.318 0.000 2.519 27 Y HA 0.613 5.163 4.550 -0.000 0.000 0.324 27 Y C 0.034 175.673 175.900 -0.436 0.000 1.214 27 Y CA -0.978 56.907 58.100 -0.359 0.000 1.260 27 Y CB 0.661 38.770 38.460 -0.585 0.000 1.311 27 Y HN 0.269 nan 8.280 nan 0.000 0.505 28 Y N 0.665 121.030 120.300 0.109 0.000 2.326 28 Y HA 0.345 4.895 4.550 -0.000 0.000 0.337 28 Y C -0.958 174.958 175.900 0.027 0.000 1.023 28 Y CA -0.684 57.532 58.100 0.194 0.000 1.143 28 Y CB 0.336 38.950 38.460 0.257 0.000 1.183 28 Y HN 0.380 nan 8.280 nan 0.000 0.485 29 Y N 2.044 122.558 120.300 0.357 0.000 2.457 29 Y HA 0.408 4.958 4.550 -0.000 0.000 0.333 29 Y C -0.058 175.921 175.900 0.132 0.000 1.119 29 Y CA -1.212 57.038 58.100 0.251 0.000 1.143 29 Y CB 1.157 39.701 38.460 0.141 0.000 1.230 29 Y HN 0.382 nan 8.280 nan 0.000 0.469 30 L N 3.221 124.539 121.223 0.158 0.000 2.384 30 L HA 0.189 4.529 4.340 -0.000 0.000 0.258 30 L C -0.329 176.427 176.870 -0.191 0.000 1.266 30 L CA 0.308 54.930 54.840 -0.363 0.000 1.162 30 L CB -0.401 41.274 42.059 -0.640 0.000 1.375 30 L HN 0.554 nan 8.230 nan 0.000 0.420 31 Q N 1.910 121.692 119.800 -0.030 0.000 2.275 31 Q HA 0.188 4.528 4.340 -0.000 0.000 0.266 31 Q C -1.456 174.503 176.000 -0.069 0.000 1.002 31 Q CA -0.710 55.026 55.803 -0.113 0.000 0.761 31 Q CB 2.271 30.962 28.738 -0.078 0.000 1.255 31 Q HN 0.272 nan 8.270 nan 0.000 0.446 32 D N 3.134 123.445 120.400 -0.147 0.000 2.373 32 D HA 0.198 4.838 4.640 -0.000 0.000 0.227 32 D C -0.268 175.888 176.300 -0.239 0.000 1.091 32 D CA -0.191 53.721 54.000 -0.147 0.000 0.840 32 D CB 0.908 41.544 40.800 -0.272 0.000 1.060 32 D HN 0.672 nan 8.370 nan 0.000 0.502 33 N N 1.099 119.716 118.700 -0.138 0.000 2.398 33 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 33 N C 1.430 176.872 175.510 -0.112 0.000 1.122 33 N CA 0.462 53.440 53.050 -0.119 0.000 0.866 33 N CB 0.464 38.923 38.487 -0.046 0.000 0.970 33 N HN 0.459 nan 8.380 nan 0.000 0.462 34 T N -1.912 112.564 114.554 -0.130 0.000 3.113 34 T HA 0.125 4.474 4.350 -0.000 0.000 0.256 34 T C 0.688 175.279 174.700 -0.182 0.000 1.131 34 T CA 0.218 62.247 62.100 -0.118 0.000 1.074 34 T CB 0.108 68.921 68.868 -0.092 0.000 0.944 34 T HN -0.012 nan 8.240 nan 0.000 0.516 35 R N 0.865 121.176 120.500 -0.315 0.000 2.388 35 R HA 0.554 4.894 4.340 -0.000 0.000 0.314 35 R C 1.126 177.113 176.300 -0.520 0.000 0.959 35 R CA -0.080 55.659 56.100 -0.601 0.000 0.851 35 R CB 1.329 31.007 30.300 -1.036 0.000 1.168 35 R HN 0.364 nan 8.270 nan 0.000 0.472 36 G N 2.655 111.318 108.800 -0.228 0.000 2.594 36 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.297 36 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.297 36 G C 0.138 175.015 174.900 -0.039 0.000 1.273 36 G CA 0.424 45.508 45.100 -0.025 0.000 0.974 36 G HN 0.648 nan 8.290 nan 0.000 0.552 37 D N 2.844 123.251 120.400 0.012 0.000 2.324 37 D HA 0.430 5.070 4.640 -0.000 0.000 0.235 37 D C 1.268 177.648 176.300 0.133 0.000 1.095 37 D CA 1.892 55.933 54.000 0.069 0.000 0.871 37 D CB -0.355 40.499 40.800 0.090 0.000 0.906 37 D HN 1.669 nan 8.370 nan 0.000 0.522 38 G N 0.281 109.070 108.800 -0.017 0.000 2.576 38 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 38 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 38 G C -0.970 173.797 174.900 -0.221 0.000 1.242 38 G CA -1.004 43.975 45.100 -0.203 0.000 0.819 38 G HN 0.119 nan 8.290 nan 0.000 0.655 39 I N 0.616 120.904 120.570 -0.470 0.000 2.406 39 I HA 0.624 4.794 4.170 -0.000 0.000 0.290 39 I C -0.609 175.280 176.117 -0.380 0.000 0.999 39 I CA -0.695 60.448 61.300 -0.261 0.000 1.124 39 I CB 1.489 39.298 38.000 -0.319 0.000 1.289 39 I HN 0.340 nan 8.210 nan 0.000 0.441 40 F N 3.174 123.236 119.950 0.187 0.000 2.529 40 F HA 0.520 5.047 4.527 -0.000 0.000 0.320 40 F C 0.170 176.079 175.800 0.181 0.000 1.118 40 F CA -0.613 57.478 58.000 0.152 0.000 0.915 40 F CB 2.269 41.356 39.000 0.145 0.000 1.161 40 F HN 0.209 nan 8.300 nan 0.000 0.445 41 T N 2.471 117.133 114.554 0.180 0.000 2.841 41 T HA 0.579 4.929 4.350 -0.000 0.000 0.283 41 T C -1.326 173.430 174.700 0.094 0.000 1.000 41 T CA -0.675 61.553 62.100 0.214 0.000 0.977 41 T CB 0.914 69.844 68.868 0.104 0.000 0.979 41 T HN 0.263 nan 8.240 nan 0.000 0.446 42 Y N 0.689 121.187 120.300 0.330 0.000 2.562 42 Y HA 0.516 5.066 4.550 -0.000 0.000 0.343 42 Y C 0.055 176.206 175.900 0.418 0.000 1.025 42 Y CA -1.347 56.958 58.100 0.342 0.000 1.082 42 Y CB 1.296 39.886 38.460 0.215 0.000 1.264 42 Y HN 0.474 nan 8.280 nan 0.000 0.478 43 D N 0.798 121.498 120.400 0.500 0.000 2.329 43 D HA 0.435 5.075 4.640 -0.000 0.000 0.232 43 D C 0.115 176.564 176.300 0.247 0.000 1.088 43 D CA -0.191 54.028 54.000 0.366 0.000 0.835 43 D CB 1.670 42.431 40.800 -0.065 0.000 1.078 43 D HN 0.677 nan 8.370 nan 0.000 0.495 44 A N 4.020 126.995 122.820 0.259 0.000 2.251 44 A HA 0.052 4.372 4.320 -0.000 0.000 0.209 44 A C 0.841 178.484 177.584 0.099 0.000 1.187 44 A CA 0.039 52.186 52.037 0.183 0.000 0.823 44 A CB -0.428 18.714 19.000 0.237 0.000 0.846 44 A HN 0.746 nan 8.150 nan 0.000 0.486 45 K N -1.902 118.519 120.400 0.035 0.000 3.035 45 K HA -0.294 4.026 4.320 -0.000 0.000 0.262 45 K C -0.467 176.075 176.600 -0.096 0.000 1.024 45 K CA 0.748 56.947 56.287 -0.146 0.000 0.748 45 K CB -2.480 29.975 32.500 -0.074 0.000 1.247 45 K HN 0.619 nan 8.250 nan 0.000 0.482 46 Y N -3.300 117.080 120.300 0.133 0.000 4.668 46 Y HA -0.337 4.213 4.550 -0.000 0.000 0.234 46 Y C 0.647 176.526 175.900 -0.036 0.000 1.056 46 Y CA 1.260 59.398 58.100 0.063 0.000 2.025 46 Y CB -2.093 36.404 38.460 0.063 0.000 1.613 46 Y HN 0.365 nan 8.280 nan 0.000 0.653 47 R N -0.417 120.120 120.500 0.060 0.000 2.810 47 R HA 0.649 4.989 4.340 -0.000 0.000 0.245 47 R C 1.304 177.486 176.300 -0.197 0.000 1.168 47 R CA 0.134 56.210 56.100 -0.041 0.000 1.096 47 R CB 0.697 30.999 30.300 0.003 0.000 1.259 47 R HN 0.197 nan 8.270 nan 0.000 0.518 48 T N -3.465 110.972 114.554 -0.194 0.000 3.054 48 T HA 0.013 4.363 4.350 -0.000 0.000 0.255 48 T C 0.699 175.436 174.700 0.063 0.000 1.035 48 T CA -0.345 61.621 62.100 -0.224 0.000 0.941 48 T CB -0.079 68.665 68.868 -0.207 0.000 1.026 48 T HN 0.668 nan 8.240 nan 0.000 0.533 49 T N 1.527 116.099 114.554 0.031 0.000 2.869 49 T HA 0.666 5.016 4.350 -0.000 0.000 0.295 49 T C -0.280 174.453 174.700 0.056 0.000 0.987 49 T CA -0.768 61.357 62.100 0.042 0.000 1.109 49 T CB 0.873 69.749 68.868 0.014 0.000 0.932 49 T HN 0.275 nan 8.240 nan 0.000 0.518 50 L N 4.204 125.441 121.223 0.022 0.000 2.354 50 L HA 0.460 4.800 4.340 -0.000 0.000 0.269 50 L C -1.110 175.697 176.870 -0.105 0.000 1.005 50 L CA -2.204 52.616 54.840 -0.032 0.000 0.819 50 L CB 2.414 44.439 42.059 -0.056 0.000 1.311 50 L HN 0.568 nan 8.230 nan 0.000 0.423 51 P HA 0.208 nan 4.420 nan 0.000 0.245 51 P C 0.505 177.735 177.300 -0.117 0.000 1.203 51 P CA 0.514 63.434 63.100 -0.300 0.000 0.792 51 P CB 0.873 32.064 31.700 -0.848 0.000 0.997 52 G N -0.059 108.730 108.800 -0.017 0.000 2.472 52 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.205 52 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.205 52 G C -0.892 174.143 174.900 0.225 0.000 1.270 52 G CA -0.421 44.745 45.100 0.111 0.000 0.974 52 G HN 0.192 nan 8.290 nan 0.000 0.542 53 S N -0.081 115.772 115.700 0.255 0.000 2.462 53 S HA 0.572 5.042 4.470 -0.000 0.000 0.294 53 S C 0.266 175.034 174.600 0.279 0.000 1.144 53 S CA -0.399 57.931 58.200 0.218 0.000 1.088 53 S CB 1.529 64.755 63.200 0.043 0.000 1.009 53 S HN 1.142 nan 8.310 nan 0.000 0.484 54 L N 4.446 125.778 121.223 0.183 0.000 2.525 54 L HA 0.114 4.454 4.340 -0.000 0.000 0.278 54 L C -0.073 176.879 176.870 0.136 0.000 1.218 54 L CA 0.095 54.867 54.840 -0.113 0.000 0.878 54 L CB 0.094 42.097 42.059 -0.093 0.000 1.127 54 L HN 0.736 nan 8.230 nan 0.000 0.492 55 W N 6.921 128.213 121.300 -0.013 0.000 2.469 55 W HA 0.412 5.072 4.660 0.001 0.000 0.321 55 W C -0.568 176.008 176.519 0.095 0.000 1.415 55 W CA -0.267 57.116 57.345 0.063 0.000 1.308 55 W CB 0.432 29.906 29.460 0.024 0.000 1.368 55 W HN 0.742 nan 8.180 nan 0.000 0.546 56 A N 5.179 127.946 122.820 -0.089 0.000 2.342 56 A HA 0.506 4.826 4.320 -0.000 0.000 0.323 56 A C -1.439 176.056 177.584 -0.148 0.000 1.125 56 A CA -0.567 51.276 52.037 -0.324 0.000 0.785 56 A CB 1.608 20.167 19.000 -0.734 0.000 1.221 56 A HN 0.610 nan 8.150 nan 0.000 0.463 57 D N 0.705 121.133 120.400 0.048 0.000 2.732 57 D HA 0.601 5.241 4.640 -0.000 0.000 0.229 57 D C 0.686 177.147 176.300 0.269 0.000 1.152 57 D CA 0.158 54.219 54.000 0.102 0.000 0.854 57 D CB 1.974 42.703 40.800 -0.119 0.000 1.590 57 D HN 0.477 nan 8.370 nan 0.000 0.468 58 A N 2.372 125.326 122.820 0.223 0.000 1.970 58 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 58 A C 1.076 178.809 177.584 0.248 0.000 1.170 58 A CA 1.512 53.704 52.037 0.259 0.000 0.645 58 A CB -0.102 18.990 19.000 0.154 0.000 0.816 58 A HN 0.675 nan 8.150 nan 0.000 0.447 59 D N -3.915 116.512 120.400 0.044 0.000 2.540 59 D HA 0.099 4.739 4.640 -0.000 0.000 0.229 59 D C 0.289 176.303 176.300 -0.475 0.000 1.250 59 D CA 0.041 53.988 54.000 -0.088 0.000 0.817 59 D CB -0.642 40.113 40.800 -0.074 0.000 1.060 59 D HN 0.110 nan 8.370 nan 0.000 0.508 60 N N 0.155 118.472 118.700 -0.638 0.000 2.878 60 N HA -0.186 4.554 4.740 -0.000 0.000 0.247 60 N C -1.151 174.160 175.510 -0.331 0.000 1.021 60 N CA 0.881 53.541 53.050 -0.651 0.000 0.873 60 N CB -0.916 36.855 38.487 -1.193 0.000 1.128 60 N HN 0.543 nan 8.380 nan 0.000 0.571 61 Q N -0.485 119.029 119.800 -0.477 0.000 2.321 61 Q HA 0.425 4.765 4.340 -0.000 0.000 0.270 61 Q C -0.866 174.861 176.000 -0.455 0.000 1.032 61 Q CA -0.433 55.245 55.803 -0.209 0.000 0.784 61 Q CB 0.990 29.765 28.738 0.062 0.000 1.264 61 Q HN 0.208 nan 8.270 nan 0.000 0.448 62 F N 1.916 121.657 119.950 -0.348 0.000 2.471 62 F HA 0.335 4.862 4.527 -0.000 0.000 0.318 62 F C -0.034 175.509 175.800 -0.428 0.000 1.308 62 F CA -0.398 57.430 58.000 -0.287 0.000 1.162 62 F CB 0.277 39.085 39.000 -0.320 0.000 1.383 62 F HN 0.534 nan 8.300 nan 0.000 0.552 63 F N 0.571 120.582 119.950 0.101 0.000 2.678 63 F HA 0.427 4.954 4.527 -0.000 0.000 0.305 63 F C 1.450 177.302 175.800 0.088 0.000 1.090 63 F CA -0.471 57.572 58.000 0.072 0.000 1.272 63 F CB -0.183 38.837 39.000 0.033 0.000 1.060 63 F HN 0.215 nan 8.300 nan 0.000 0.576 64 A N 0.291 123.256 122.820 0.242 0.000 2.407 64 A HA 0.337 4.657 4.320 -0.000 0.000 0.248 64 A C 1.556 179.284 177.584 0.240 0.000 1.082 64 A CA 0.389 52.564 52.037 0.230 0.000 0.785 64 A CB 0.213 19.360 19.000 0.245 0.000 1.020 64 A HN 0.336 nan 8.150 nan 0.000 0.489 65 S N 0.847 116.684 115.700 0.228 0.000 2.423 65 S HA -0.212 4.258 4.470 -0.000 0.000 0.231 65 S C 1.591 176.376 174.600 0.309 0.000 1.014 65 S CA 1.559 59.893 58.200 0.224 0.000 0.965 65 S CB -0.659 62.652 63.200 0.185 0.000 0.785 65 S HN 0.824 nan 8.310 nan 0.000 0.495 66 Y N 2.696 123.139 120.300 0.238 0.000 2.421 66 Y HA -0.053 4.497 4.550 0.000 0.000 0.292 66 Y C 1.346 177.553 175.900 0.511 0.000 1.136 66 Y CA 1.435 59.745 58.100 0.349 0.000 1.255 66 Y CB -0.294 38.303 38.460 0.229 0.000 0.991 66 Y HN 0.231 nan 8.280 nan 0.000 0.552 67 D N -0.183 120.477 120.400 0.433 0.000 2.234 67 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 67 D C 2.296 178.529 176.300 -0.112 0.000 0.962 67 D CA 1.028 55.162 54.000 0.224 0.000 0.855 67 D CB -0.456 40.505 40.800 0.270 0.000 0.951 67 D HN 0.446 nan 8.370 nan 0.000 0.500 68 A N 2.036 124.837 122.820 -0.030 0.000 1.884 68 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 68 A C -0.213 177.238 177.584 -0.222 0.000 1.197 68 A CA 1.713 53.684 52.037 -0.110 0.000 0.637 68 A CB -1.615 17.373 19.000 -0.020 0.000 0.827 68 A HN 0.211 nan 8.150 nan 0.000 0.450 69 P HA -0.042 nan 4.420 nan 0.000 0.218 69 P C 1.585 178.629 177.300 -0.427 0.000 1.149 69 P CA 1.762 64.667 63.100 -0.326 0.000 0.817 69 P CB -0.144 31.316 31.700 -0.400 0.000 0.785 70 A N -0.390 122.075 122.820 -0.590 0.000 1.897 70 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 70 A C 2.341 179.567 177.584 -0.596 0.000 1.181 70 A CA 1.529 53.123 52.037 -0.738 0.000 0.620 70 A CB -1.667 16.371 19.000 -1.603 0.000 0.821 70 A HN 0.005 nan 8.150 nan 0.000 0.443 71 V N 0.909 120.473 119.914 -0.584 0.000 2.252 71 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 71 V C 2.208 178.071 176.094 -0.385 0.000 1.056 71 V CA 2.481 64.482 62.300 -0.499 0.000 1.022 71 V CB -0.802 30.753 31.823 -0.447 0.000 0.641 71 V HN 0.517 nan 8.190 nan 0.000 0.445 72 D N 0.089 120.255 120.400 -0.391 0.000 2.117 72 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 72 D C 2.235 178.349 176.300 -0.310 0.000 0.982 72 D CA 1.562 55.295 54.000 -0.446 0.000 0.828 72 D CB -0.370 40.240 40.800 -0.316 0.000 0.967 72 D HN 0.437 nan 8.370 nan 0.000 0.464 73 A N 0.376 123.023 122.820 -0.289 0.000 1.940 73 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 73 A C 2.048 179.603 177.584 -0.048 0.000 1.176 73 A CA 1.885 53.779 52.037 -0.239 0.000 0.631 73 A CB -0.800 18.027 19.000 -0.289 0.000 0.814 73 A HN 0.280 nan 8.150 nan 0.000 0.446 74 H N -2.516 116.439 119.070 -0.192 0.000 2.333 74 H HA -0.123 4.433 4.556 0.000 0.000 0.302 74 H C 1.844 177.110 175.328 -0.103 0.000 1.075 74 H CA 2.071 58.029 56.048 -0.150 0.000 1.348 74 H CB -0.403 29.203 29.762 -0.261 0.000 1.393 74 H HN 0.551 nan 8.280 nan 0.000 0.509 75 Y N -0.416 119.738 120.300 -0.243 0.000 2.163 75 Y HA -0.275 4.275 4.550 -0.000 0.000 0.288 75 Y C 1.596 177.396 175.900 -0.167 0.000 1.136 75 Y CA 1.675 59.601 58.100 -0.291 0.000 1.147 75 Y CB -0.364 37.839 38.460 -0.429 0.000 0.987 75 Y HN 0.233 nan 8.280 nan 0.000 0.509 76 Y N -0.519 119.831 120.300 0.084 0.000 2.373 76 Y HA -0.031 4.519 4.550 -0.000 0.000 0.293 76 Y C 2.498 178.396 175.900 -0.003 0.000 1.129 76 Y CA 0.458 58.579 58.100 0.034 0.000 1.226 76 Y CB -1.239 37.259 38.460 0.063 0.000 1.000 76 Y HN 0.241 nan 8.280 nan 0.000 0.549 77 A N 0.132 123.026 122.820 0.123 0.000 1.898 77 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 77 A C 2.652 180.264 177.584 0.046 0.000 1.181 77 A CA 1.610 53.713 52.037 0.109 0.000 0.620 77 A CB -1.371 17.682 19.000 0.089 0.000 0.819 77 A HN 0.433 nan 8.150 nan 0.000 0.442 78 G N -0.199 108.524 108.800 -0.128 0.000 2.446 78 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 78 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 78 G C 1.535 176.427 174.900 -0.013 0.000 1.168 78 G CA 1.413 46.419 45.100 -0.157 0.000 0.771 78 G HN 0.321 nan 8.290 nan 0.000 0.551 79 V N 1.089 120.960 119.914 -0.071 0.000 2.282 79 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 79 V C 3.176 179.383 176.094 0.187 0.000 1.057 79 V CA 2.522 64.868 62.300 0.077 0.000 1.032 79 V CB -1.165 30.722 31.823 0.108 0.000 0.645 79 V HN 0.427 nan 8.190 nan 0.000 0.447 80 T N -0.960 113.702 114.554 0.180 0.000 2.746 80 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 80 T C 1.749 176.621 174.700 0.287 0.000 1.039 80 T CA 2.133 64.361 62.100 0.213 0.000 1.142 80 T CB -0.432 68.575 68.868 0.231 0.000 0.866 80 T HN 0.603 nan 8.240 nan 0.000 0.444 81 Y N 2.411 122.797 120.300 0.144 0.000 2.181 81 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 81 Y C 1.943 177.887 175.900 0.073 0.000 1.146 81 Y CA 1.456 59.628 58.100 0.119 0.000 1.164 81 Y CB -0.418 38.065 38.460 0.038 0.000 0.982 81 Y HN 0.132 nan 8.280 nan 0.000 0.515 82 D N -0.762 119.789 120.400 0.252 0.000 2.117 82 D HA -0.237 4.403 4.640 -0.000 0.000 0.197 82 D C 1.936 178.172 176.300 -0.107 0.000 0.987 82 D CA 1.703 55.784 54.000 0.135 0.000 0.829 82 D CB -0.990 39.952 40.800 0.235 0.000 0.961 82 D HN 0.510 nan 8.370 nan 0.000 0.460 83 Y N 0.757 120.842 120.300 -0.359 0.000 2.081 83 Y HA -0.360 4.190 4.550 -0.000 0.000 0.280 83 Y C 2.182 177.725 175.900 -0.595 0.000 1.163 83 Y CA 1.688 59.264 58.100 -0.873 0.000 1.135 83 Y CB -0.782 37.183 38.460 -0.825 0.000 0.970 83 Y HN -0.042 nan 8.280 nan 0.000 0.498 84 Y N 0.638 120.719 120.300 -0.365 0.000 2.224 84 Y HA -0.223 4.327 4.550 -0.000 0.000 0.289 84 Y C 2.723 178.337 175.900 -0.478 0.000 1.146 84 Y CA 2.128 59.983 58.100 -0.409 0.000 1.182 84 Y CB -0.508 37.810 38.460 -0.236 0.000 0.983 84 Y HN 0.165 nan 8.280 nan 0.000 0.524 85 K N -0.052 120.143 120.400 -0.341 0.000 2.007 85 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 85 K C 1.726 178.156 176.600 -0.282 0.000 1.047 85 K CA 1.440 57.534 56.287 -0.322 0.000 0.937 85 K CB -0.067 32.228 32.500 -0.341 0.000 0.718 85 K HN 0.213 nan 8.250 nan 0.000 0.438 86 N N 0.340 118.863 118.700 -0.296 0.000 2.142 86 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 86 N C 1.791 177.091 175.510 -0.351 0.000 1.023 86 N CA 1.181 54.089 53.050 -0.238 0.000 0.852 86 N CB -0.050 38.372 38.487 -0.109 0.000 0.998 86 N HN 0.039 nan 8.380 nan 0.000 0.424 87 V N 0.182 119.720 119.914 -0.626 0.000 2.599 87 V HA -0.027 4.093 4.120 -0.000 0.000 0.245 87 V C 1.244 176.776 176.094 -0.937 0.000 1.046 87 V CA 1.107 62.901 62.300 -0.843 0.000 1.065 87 V CB -0.251 30.783 31.823 -1.314 0.000 0.703 87 V HN 0.357 nan 8.190 nan 0.000 0.464 88 H N -0.947 117.772 119.070 -0.584 0.000 2.893 88 H HA 0.310 4.866 4.556 -0.000 0.000 0.270 88 H C 0.666 175.764 175.328 -0.384 0.000 1.095 88 H CA -0.100 55.585 56.048 -0.604 0.000 1.186 88 H CB 0.255 29.322 29.762 -1.158 0.000 1.562 88 H HN 0.385 nan 8.280 nan 0.000 0.536 89 N N 1.241 119.799 118.700 -0.236 0.000 2.747 89 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 89 N C 0.023 175.466 175.510 -0.112 0.000 1.107 89 N CA 0.291 53.251 53.050 -0.149 0.000 0.707 89 N CB -0.420 38.009 38.487 -0.095 0.000 1.054 89 N HN 0.404 nan 8.380 nan 0.000 0.555 90 R N 1.011 121.435 120.500 -0.127 0.000 2.393 90 R HA 0.429 4.769 4.340 -0.000 0.000 0.310 90 R C -0.158 176.021 176.300 -0.202 0.000 0.968 90 R CA -0.500 55.541 56.100 -0.097 0.000 0.867 90 R CB 0.754 31.036 30.300 -0.030 0.000 1.124 90 R HN 0.100 nan 8.270 nan 0.000 0.450 91 L N 4.265 125.375 121.223 -0.188 0.000 2.268 91 L HA 0.229 4.569 4.340 -0.000 0.000 0.289 91 L C 0.549 177.277 176.870 -0.236 0.000 1.064 91 L CA -0.020 54.687 54.840 -0.222 0.000 0.824 91 L CB 0.962 42.961 42.059 -0.102 0.000 1.202 91 L HN 0.958 nan 8.230 nan 0.000 0.433 92 S N 1.954 117.463 115.700 -0.319 0.000 3.585 92 S HA -0.298 4.172 4.470 -0.000 0.000 0.638 92 S C 0.832 175.231 174.600 -0.336 0.000 2.340 92 S CA 1.164 59.246 58.200 -0.196 0.000 2.517 92 S CB -0.412 62.688 63.200 -0.167 0.000 0.329 92 S HN 0.733 nan 8.310 nan 0.000 1.795 93 Y N 0.975 121.111 120.300 -0.275 0.000 2.439 93 Y HA 0.200 4.750 4.550 -0.000 0.000 0.292 93 Y C 1.794 177.398 175.900 -0.492 0.000 1.130 93 Y CA 1.240 59.088 58.100 -0.419 0.000 1.254 93 Y CB -0.506 37.692 38.460 -0.437 0.000 1.000 93 Y HN 0.601 nan 8.280 nan 0.000 0.554 94 D N -0.535 119.359 120.400 -0.842 0.000 2.349 94 D HA 0.147 4.787 4.640 -0.000 0.000 0.214 94 D C 1.815 177.909 176.300 -0.343 0.000 1.063 94 D CA 0.523 54.083 54.000 -0.732 0.000 0.847 94 D CB -0.053 40.172 40.800 -0.959 0.000 0.933 94 D HN 0.508 nan 8.370 nan 0.000 0.513 95 G N 1.081 109.705 108.800 -0.295 0.000 2.179 95 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.260 95 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.260 95 G C 0.572 175.382 174.900 -0.149 0.000 0.977 95 G CA 0.335 45.331 45.100 -0.173 0.000 0.641 95 G HN 0.516 nan 8.290 nan 0.000 0.533 96 N N 0.557 119.141 118.700 -0.193 0.000 2.451 96 N HA 0.195 4.935 4.740 -0.000 0.000 0.271 96 N C 0.527 175.961 175.510 -0.127 0.000 1.410 96 N CA 0.271 53.244 53.050 -0.129 0.000 0.884 96 N CB -0.682 37.746 38.487 -0.097 0.000 1.332 96 N HN 0.439 nan 8.380 nan 0.000 0.498 97 N N -0.474 118.147 118.700 -0.132 0.000 2.747 97 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 97 N C -0.537 174.910 175.510 -0.105 0.000 1.107 97 N CA 0.399 53.419 53.050 -0.050 0.000 0.707 97 N CB -0.750 37.750 38.487 0.021 0.000 1.054 97 N HN 0.407 nan 8.380 nan 0.000 0.555 98 A N 0.332 122.975 122.820 -0.296 0.000 2.561 98 A HA 0.476 4.796 4.320 -0.000 0.000 0.234 98 A C 1.007 178.535 177.584 -0.095 0.000 1.055 98 A CA 0.547 52.407 52.037 -0.294 0.000 0.756 98 A CB 0.289 18.886 19.000 -0.672 0.000 0.986 98 A HN 0.514 nan 8.150 nan 0.000 0.505 99 A N 2.054 124.938 122.820 0.106 0.000 2.462 99 A HA 0.489 4.809 4.320 -0.000 0.000 0.243 99 A C 0.086 177.919 177.584 0.416 0.000 1.076 99 A CA 0.001 52.214 52.037 0.292 0.000 0.773 99 A CB -0.158 19.052 19.000 0.350 0.000 1.010 99 A HN 0.738 nan 8.150 nan 0.000 0.493 100 I N 2.453 123.286 120.570 0.438 0.000 2.339 100 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 100 I C 0.367 176.771 176.117 0.478 0.000 0.994 100 I CA -0.049 61.536 61.300 0.475 0.000 1.191 100 I CB 1.172 39.390 38.000 0.362 0.000 1.343 100 I HN 0.677 nan 8.210 nan 0.000 0.458 101 R N 4.183 124.951 120.500 0.447 0.000 2.637 101 R HA 0.739 5.079 4.340 -0.000 0.000 0.291 101 R C -1.074 175.438 176.300 0.352 0.000 0.963 101 R CA -0.694 55.679 56.100 0.456 0.000 0.901 101 R CB 2.391 32.892 30.300 0.336 0.000 1.160 101 R HN 0.530 nan 8.270 nan 0.000 0.457 102 S N 0.372 116.322 115.700 0.418 0.000 2.549 102 S HA 0.493 4.963 4.470 -0.000 0.000 0.280 102 S C -1.043 173.782 174.600 0.375 0.000 1.109 102 S CA -0.809 57.594 58.200 0.339 0.000 0.905 102 S CB 2.255 65.713 63.200 0.430 0.000 1.081 102 S HN 0.469 nan 8.310 nan 0.000 0.477 103 S N 1.418 117.253 115.700 0.224 0.000 2.513 103 S HA 0.791 5.261 4.470 -0.000 0.000 0.299 103 S C -0.142 174.618 174.600 0.267 0.000 1.087 103 S CA -0.769 57.587 58.200 0.261 0.000 1.012 103 S CB 1.552 64.831 63.200 0.131 0.000 1.044 103 S HN 0.742 nan 8.310 nan 0.000 0.485 104 V N -0.094 119.983 119.914 0.272 0.000 3.166 104 V HA 0.666 4.786 4.120 -0.000 0.000 0.317 104 V C -0.076 176.130 176.094 0.187 0.000 1.136 104 V CA -0.773 61.618 62.300 0.152 0.000 1.035 104 V CB 0.817 32.581 31.823 -0.098 0.000 1.110 104 V HN 0.998 nan 8.190 nan 0.000 0.450 105 H N -1.259 117.929 119.070 0.197 0.000 2.770 105 H HA -0.215 4.341 4.556 0.000 0.000 0.309 105 H C -0.534 174.943 175.328 0.248 0.000 1.206 105 H CA 1.204 57.357 56.048 0.174 0.000 1.147 105 H CB -1.635 28.072 29.762 -0.092 0.000 1.422 105 H HN 0.938 nan 8.280 nan 0.000 0.420 106 Y N 1.233 121.666 120.300 0.222 0.000 2.480 106 Y HA 0.323 4.873 4.550 0.001 0.000 0.341 106 Y C 1.083 177.066 175.900 0.138 0.000 1.031 106 Y CA 1.177 59.350 58.100 0.123 0.000 1.295 106 Y CB 0.543 39.005 38.460 0.004 0.000 1.162 106 Y HN 0.531 nan 8.280 nan 0.000 0.523 107 S N 3.620 119.072 115.700 -0.415 0.000 3.443 107 S HA -0.261 4.209 4.470 -0.000 0.000 0.635 107 S C -0.884 173.773 174.600 0.096 0.000 2.555 107 S CA 0.731 58.759 58.200 -0.287 0.000 2.778 107 S CB -0.635 62.253 63.200 -0.520 0.000 0.331 107 S HN 0.883 nan 8.310 nan 0.000 1.765 108 Q N 0.111 119.958 119.800 0.080 0.000 2.330 108 Q HA 0.508 4.848 4.340 -0.000 0.000 0.269 108 Q C 0.606 176.692 176.000 0.144 0.000 1.022 108 Q CA 0.007 55.857 55.803 0.078 0.000 0.796 108 Q CB 1.560 30.288 28.738 -0.016 0.000 1.271 108 Q HN 1.719 nan 8.270 nan 0.000 0.450 109 G N 2.040 110.935 108.800 0.157 0.000 2.283 109 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.280 109 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.280 109 G C -0.556 174.486 174.900 0.236 0.000 1.029 109 G CA 0.425 45.626 45.100 0.169 0.000 0.840 109 G HN 0.617 nan 8.290 nan 0.000 0.505 110 Y N 0.998 121.394 120.300 0.160 0.000 2.393 110 Y HA 0.425 4.975 4.550 0.000 0.000 0.338 110 Y C 0.623 176.621 175.900 0.163 0.000 1.029 110 Y CA -1.070 57.141 58.100 0.186 0.000 1.239 110 Y CB 0.618 39.243 38.460 0.275 0.000 1.170 110 Y HN 0.121 nan 8.280 nan 0.000 0.515 111 N N 6.051 124.530 118.700 -0.368 0.000 2.994 111 N HA 0.091 4.831 4.740 -0.000 0.000 0.306 111 N C -0.904 174.282 175.510 -0.540 0.000 1.348 111 N CA 0.089 52.999 53.050 -0.232 0.000 1.109 111 N CB -0.459 38.108 38.487 0.133 0.000 1.415 111 N HN 0.638 nan 8.380 nan 0.000 0.529 112 N N -0.180 118.143 118.700 -0.628 0.000 3.261 112 N HA 0.605 5.345 4.740 -0.000 0.000 0.248 112 N C -1.880 173.628 175.510 -0.003 0.000 1.498 112 N CA -0.388 52.422 53.050 -0.400 0.000 0.884 112 N CB 1.618 39.899 38.487 -0.342 0.000 1.428 112 N HN 0.087 nan 8.380 nan 0.000 0.517 113 A N 0.187 123.068 122.820 0.102 0.000 2.594 113 A HA 0.823 5.143 4.320 -0.000 0.000 0.295 113 A C -1.791 175.910 177.584 0.196 0.000 1.071 113 A CA -0.514 51.548 52.037 0.042 0.000 0.685 113 A CB 0.869 19.838 19.000 -0.052 0.000 1.285 113 A HN 0.681 nan 8.150 nan 0.000 0.405 114 F N -1.986 117.869 119.950 -0.158 0.000 2.741 114 F HA 0.678 5.205 4.527 -0.000 0.000 0.311 114 F C -1.277 174.499 175.800 -0.040 0.000 1.149 114 F CA -1.369 56.606 58.000 -0.042 0.000 0.930 114 F CB 0.989 39.955 39.000 -0.057 0.000 1.312 114 F HN 0.821 nan 8.300 nan 0.000 0.450 115 W N 4.823 126.151 121.300 0.046 0.000 2.335 115 W HA 0.319 4.979 4.660 0.001 0.000 0.307 115 W C -0.533 175.998 176.519 0.020 0.000 1.117 115 W CA -0.633 56.680 57.345 -0.054 0.000 1.228 115 W CB 1.677 31.126 29.460 -0.019 0.000 1.240 115 W HN 0.828 nan 8.180 nan 0.000 0.468 116 N N 4.201 122.528 118.700 -0.621 0.000 2.276 116 N HA 0.143 4.883 4.740 -0.000 0.000 0.212 116 N C 1.052 176.150 175.510 -0.686 0.000 1.127 116 N CA 0.447 53.248 53.050 -0.415 0.000 0.834 116 N CB 0.318 38.708 38.487 -0.162 0.000 1.014 116 N HN 0.788 nan 8.380 nan 0.000 0.491 117 G N -1.056 106.936 108.800 -1.347 0.000 2.258 117 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.233 117 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.233 117 G C 0.830 175.304 174.900 -0.711 0.000 1.006 117 G CA 0.404 45.098 45.100 -0.677 0.000 0.620 117 G HN 0.447 nan 8.290 nan 0.000 0.511 118 S N -0.065 114.977 115.700 -1.096 0.000 2.691 118 S HA 0.415 4.885 4.470 -0.000 0.000 0.258 118 S C 0.309 174.443 174.600 -0.777 0.000 1.078 118 S CA 0.927 58.743 58.200 -0.639 0.000 1.000 118 S CB 0.970 63.977 63.200 -0.323 0.000 0.942 118 S HN 1.098 nan 8.310 nan 0.000 0.521 119 E N 0.021 119.574 120.200 -1.077 0.000 2.447 119 E HA 0.537 4.887 4.350 -0.000 0.000 0.279 119 E C -1.468 174.919 176.600 -0.354 0.000 1.053 119 E CA -0.945 55.193 56.400 -0.436 0.000 0.840 119 E CB 0.705 30.267 29.700 -0.230 0.000 1.409 119 E HN -0.034 nan 8.360 nan 0.000 0.461 120 M N 1.137 120.717 119.600 -0.034 0.000 2.314 120 M HA 0.481 4.960 4.480 -0.000 0.000 0.342 120 M C -1.023 174.998 176.300 -0.466 0.000 1.171 120 M CA -0.851 54.349 55.300 -0.167 0.000 1.098 120 M CB 1.759 34.375 32.600 0.027 0.000 1.559 120 M HN 0.372 nan 8.290 nan 0.000 0.459 121 V N 2.777 122.143 119.914 -0.913 0.000 2.686 121 V HA 0.457 4.577 4.120 -0.000 0.000 0.306 121 V C -1.574 173.920 176.094 -1.000 0.000 1.065 121 V CA -0.799 60.894 62.300 -1.012 0.000 0.894 121 V CB 1.743 32.527 31.823 -1.732 0.000 1.004 121 V HN 0.650 nan 8.190 nan 0.000 0.424 122 Y N 1.843 122.022 120.300 -0.201 0.000 2.391 122 Y HA 0.736 5.286 4.550 -0.000 0.000 0.341 122 Y C 0.798 176.781 175.900 0.138 0.000 0.965 122 Y CA -0.473 57.609 58.100 -0.030 0.000 1.067 122 Y CB 2.245 40.694 38.460 -0.018 0.000 1.199 122 Y HN 0.767 nan 8.280 nan 0.000 0.450 123 G N 0.913 109.971 108.800 0.430 0.000 2.562 123 G HA2 0.151 4.111 3.960 -0.000 0.000 0.275 123 G HA3 0.151 4.111 3.960 -0.000 0.000 0.275 123 G C 0.037 175.129 174.900 0.320 0.000 1.196 123 G CA -0.471 44.952 45.100 0.538 0.000 0.908 123 G HN 0.671 nan 8.290 nan 0.000 0.524 124 D N -0.404 120.188 120.400 0.321 0.000 2.354 124 D HA 0.232 4.872 4.640 -0.000 0.000 0.209 124 D C 1.561 177.993 176.300 0.220 0.000 1.015 124 D CA 1.265 55.417 54.000 0.253 0.000 0.867 124 D CB 0.328 41.332 40.800 0.340 0.000 0.933 124 D HN 0.907 nan 8.370 nan 0.000 0.520 125 G N 2.079 111.011 108.800 0.219 0.000 2.781 125 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.683 125 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.683 125 G C 0.078 175.095 174.900 0.195 0.000 1.390 125 G CA 0.003 45.238 45.100 0.225 0.000 0.850 125 G HN 0.170 nan 8.290 nan 0.000 0.557 126 D N -0.739 119.765 120.400 0.174 0.000 2.349 126 D HA 0.403 5.043 4.640 -0.000 0.000 0.214 126 D C 1.859 178.214 176.300 0.091 0.000 1.063 126 D CA 1.117 55.187 54.000 0.117 0.000 0.847 126 D CB -0.036 40.819 40.800 0.091 0.000 0.933 126 D HN 2.191 nan 8.370 nan 0.000 0.513 127 G N -0.135 108.729 108.800 0.107 0.000 2.199 127 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.254 127 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.254 127 G C 0.949 175.866 174.900 0.028 0.000 0.982 127 G CA 0.504 45.649 45.100 0.075 0.000 0.632 127 G HN 0.430 nan 8.290 nan 0.000 0.529 128 Q N -1.455 118.348 119.800 0.005 0.000 2.619 128 Q HA 0.098 4.438 4.340 -0.000 0.000 0.230 128 Q C 2.505 178.411 176.000 -0.157 0.000 0.871 128 Q CA 1.040 56.807 55.803 -0.060 0.000 0.934 128 Q CB 0.342 29.053 28.738 -0.045 0.000 1.183 128 Q HN 0.454 nan 8.270 nan 0.000 0.631 129 T N 0.181 114.649 114.554 -0.142 0.000 2.937 129 T HA 0.097 4.447 4.350 -0.000 0.000 0.260 129 T C -0.044 174.365 174.700 -0.485 0.000 1.051 129 T CA 0.965 62.863 62.100 -0.337 0.000 1.141 129 T CB 0.122 68.898 68.868 -0.154 0.000 0.879 129 T HN -0.043 nan 8.240 nan 0.000 0.459 130 F N -0.189 119.748 119.950 -0.022 0.000 2.645 130 F HA 0.558 5.085 4.527 -0.000 0.000 0.310 130 F C -0.393 175.432 175.800 0.041 0.000 1.102 130 F CA -1.873 56.149 58.000 0.037 0.000 0.952 130 F CB 1.515 40.567 39.000 0.087 0.000 1.326 130 F HN -0.067 nan 8.300 nan 0.000 0.456 131 I N -0.653 120.096 120.570 0.298 0.000 3.062 131 I HA 0.678 4.848 4.170 -0.000 0.000 0.316 131 I C -2.707 173.530 176.117 0.199 0.000 1.041 131 I CA -2.896 58.525 61.300 0.201 0.000 1.069 131 I CB 1.359 39.442 38.000 0.137 0.000 1.300 131 I HN 0.204 nan 8.210 nan 0.000 0.518 132 P HA 0.047 nan 4.420 nan 0.000 0.261 132 P C 0.329 177.672 177.300 0.073 0.000 1.183 132 P CA 0.207 63.366 63.100 0.098 0.000 0.761 132 P CB 0.450 32.173 31.700 0.037 0.000 0.785 133 L N 3.159 124.426 121.223 0.074 0.000 2.191 133 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 133 L C 2.153 179.045 176.870 0.037 0.000 1.103 133 L CA 1.921 56.803 54.840 0.070 0.000 0.769 133 L CB -1.027 41.055 42.059 0.039 0.000 0.908 133 L HN 0.375 nan 8.230 nan 0.000 0.438 134 S N -1.168 114.434 115.700 -0.164 0.000 2.595 134 S HA -0.030 4.440 4.470 -0.000 0.000 0.235 134 S C 1.929 176.498 174.600 -0.051 0.000 0.974 134 S CA 0.530 58.483 58.200 -0.411 0.000 0.942 134 S CB -0.727 61.970 63.200 -0.838 0.000 0.766 134 S HN 0.400 nan 8.310 nan 0.000 0.536 135 G N 0.942 109.756 108.800 0.023 0.000 2.848 135 G HA2 0.364 4.324 3.960 -0.000 0.000 0.208 135 G HA3 0.364 4.324 3.960 -0.000 0.000 0.208 135 G C 0.493 175.482 174.900 0.148 0.000 1.152 135 G CA 0.101 45.276 45.100 0.126 0.000 0.789 135 G HN 0.671 nan 8.290 nan 0.000 0.531 136 G N 0.013 108.848 108.800 0.059 0.000 2.415 136 G HA2 0.421 4.381 3.960 -0.000 0.000 0.317 136 G HA3 0.421 4.381 3.960 -0.000 0.000 0.317 136 G C 0.711 175.485 174.900 -0.209 0.000 1.152 136 G CA -0.674 44.397 45.100 -0.048 0.000 0.956 136 G HN 0.139 nan 8.290 nan 0.000 0.458 137 I N 1.978 122.220 120.570 -0.547 0.000 2.335 137 I HA -0.179 3.990 4.170 -0.000 0.000 0.251 137 I C 2.199 178.153 176.117 -0.271 0.000 1.129 137 I CA 1.814 62.677 61.300 -0.729 0.000 1.402 137 I CB 0.213 37.617 38.000 -0.993 0.000 1.069 137 I HN 0.587 nan 8.210 nan 0.000 0.424 138 D N 0.216 120.509 120.400 -0.178 0.000 2.178 138 D HA -0.159 4.481 4.640 -0.000 0.000 0.202 138 D C 2.042 178.360 176.300 0.030 0.000 0.974 138 D CA 1.141 55.098 54.000 -0.073 0.000 0.841 138 D CB -0.892 39.864 40.800 -0.073 0.000 0.953 138 D HN 0.292 nan 8.370 nan 0.000 0.478 139 V N 0.640 120.573 119.914 0.031 0.000 2.307 139 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 139 V C 2.806 179.033 176.094 0.222 0.000 1.045 139 V CA 1.238 63.601 62.300 0.106 0.000 1.024 139 V CB -0.446 31.440 31.823 0.105 0.000 0.651 139 V HN 0.133 nan 8.190 nan 0.000 0.449 140 V N 0.463 120.496 119.914 0.198 0.000 2.287 140 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 140 V C 2.699 178.932 176.094 0.231 0.000 1.053 140 V CA 2.264 64.736 62.300 0.286 0.000 1.027 140 V CB -1.120 30.836 31.823 0.221 0.000 0.646 140 V HN 0.568 nan 8.190 nan 0.000 0.447 141 A N -0.968 121.937 122.820 0.142 0.000 1.969 141 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 141 A C 2.060 179.730 177.584 0.144 0.000 1.169 141 A CA 1.941 54.054 52.037 0.127 0.000 0.635 141 A CB -0.812 18.206 19.000 0.030 0.000 0.810 141 A HN 0.801 nan 8.150 nan 0.000 0.445 142 H N -0.210 118.890 119.070 0.051 0.000 2.321 142 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 142 H C 1.939 177.248 175.328 -0.032 0.000 1.087 142 H CA 1.768 57.820 56.048 0.007 0.000 1.319 142 H CB 0.132 29.917 29.762 0.039 0.000 1.379 142 H HN 0.372 nan 8.280 nan 0.000 0.501 143 E N 0.483 120.873 120.200 0.316 0.000 2.051 143 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 143 E C 2.347 178.996 176.600 0.082 0.000 0.991 143 E CA 0.685 57.267 56.400 0.304 0.000 0.799 143 E CB -0.557 29.305 29.700 0.271 0.000 0.748 143 E HN 0.405 nan 8.360 nan 0.000 0.449 144 L N 1.311 122.561 121.223 0.045 0.000 2.131 144 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 144 L C 2.082 178.804 176.870 -0.247 0.000 1.092 144 L CA 1.710 56.486 54.840 -0.108 0.000 0.759 144 L CB -0.813 41.282 42.059 0.059 0.000 0.903 144 L HN 0.043 nan 8.230 nan 0.000 0.435 145 T N -1.733 112.737 114.554 -0.140 0.000 2.962 145 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 145 T C 1.686 176.215 174.700 -0.283 0.000 1.088 145 T CA 0.986 62.977 62.100 -0.181 0.000 1.127 145 T CB -0.372 68.471 68.868 -0.041 0.000 0.883 145 T HN 0.405 nan 8.240 nan 0.000 0.493 146 H N 1.078 119.970 119.070 -0.296 0.000 2.421 146 H HA 0.132 4.688 4.556 0.000 0.000 0.298 146 H C 2.544 177.514 175.328 -0.597 0.000 1.087 146 H CA 1.176 57.036 56.048 -0.312 0.000 1.330 146 H CB -0.488 29.173 29.762 -0.169 0.000 1.388 146 H HN 0.408 nan 8.280 nan 0.000 0.526 147 A N 0.488 122.700 122.820 -1.013 0.000 1.902 147 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 147 A C 2.842 180.200 177.584 -0.376 0.000 1.181 147 A CA 1.650 52.908 52.037 -1.297 0.000 0.623 147 A CB -0.852 16.934 19.000 -2.023 0.000 0.818 147 A HN 0.216 nan 8.150 nan 0.000 0.443 148 V N -0.214 119.495 119.914 -0.342 0.000 2.287 148 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 148 V C 2.748 178.782 176.094 -0.100 0.000 1.053 148 V CA 2.545 64.712 62.300 -0.221 0.000 1.027 148 V CB -1.401 30.165 31.823 -0.428 0.000 0.646 148 V HN 0.608 nan 8.190 nan 0.000 0.447 149 T N -0.472 114.020 114.554 -0.103 0.000 2.684 149 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 149 T C 1.669 176.376 174.700 0.012 0.000 1.036 149 T CA 1.748 63.833 62.100 -0.024 0.000 1.148 149 T CB -0.451 68.440 68.868 0.037 0.000 0.863 149 T HN 0.450 nan 8.240 nan 0.000 0.436 150 D N 0.134 120.543 120.400 0.016 0.000 2.158 150 D HA -0.075 4.565 4.640 -0.000 0.000 0.197 150 D C 1.490 177.736 176.300 -0.090 0.000 0.995 150 D CA 1.127 55.128 54.000 0.002 0.000 0.846 150 D CB -0.277 40.559 40.800 0.060 0.000 0.941 150 D HN 0.490 nan 8.370 nan 0.000 0.456 151 Y N -0.134 120.166 120.300 0.001 0.000 2.544 151 Y HA 0.009 4.559 4.550 -0.000 0.000 0.286 151 Y C 2.120 178.003 175.900 -0.028 0.000 1.141 151 Y CA 0.898 59.007 58.100 0.014 0.000 1.299 151 Y CB 0.206 38.689 38.460 0.038 0.000 1.030 151 Y HN 0.054 nan 8.280 nan 0.000 0.543 152 T N -4.445 110.143 114.554 0.057 0.000 3.166 152 T HA 0.321 4.671 4.350 -0.000 0.000 0.182 152 T C 2.162 176.845 174.700 -0.028 0.000 0.810 152 T CA 0.369 62.460 62.100 -0.015 0.000 1.441 152 T CB -0.801 68.013 68.868 -0.090 0.000 2.201 152 T HN -0.074 nan 8.240 nan 0.000 0.414 153 A N 1.131 123.932 122.820 -0.032 0.000 1.940 153 A HA 0.357 4.677 4.320 -0.000 0.000 0.219 153 A C 2.220 179.810 177.584 0.011 0.000 1.176 153 A CA 1.994 54.027 52.037 -0.006 0.000 0.631 153 A CB -1.767 17.242 19.000 0.015 0.000 0.814 153 A HN 2.076 nan 8.150 nan 0.000 0.446 154 G N -1.445 107.363 108.800 0.014 0.000 2.176 154 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.252 154 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.252 154 G C 0.035 174.965 174.900 0.049 0.000 1.024 154 G CA 0.172 45.282 45.100 0.016 0.000 0.755 154 G HN 0.580 nan 8.290 nan 0.000 0.507 155 L N 1.082 122.352 121.223 0.078 0.000 2.667 155 L HA 0.091 4.431 4.340 -0.000 0.000 0.278 155 L C 1.893 178.841 176.870 0.131 0.000 1.217 155 L CA 0.047 54.953 54.840 0.110 0.000 0.935 155 L CB 0.173 42.319 42.059 0.145 0.000 1.193 155 L HN 0.454 nan 8.230 nan 0.000 0.493 156 I N 1.555 122.192 120.570 0.112 0.000 2.692 156 I HA -0.105 4.065 4.170 -0.000 0.000 0.284 156 I C 0.018 176.243 176.117 0.181 0.000 1.159 156 I CA -0.209 61.165 61.300 0.123 0.000 1.423 156 I CB 0.368 38.418 38.000 0.083 0.000 1.380 156 I HN 0.495 nan 8.210 nan 0.000 0.580 157 Y N 6.194 126.513 120.300 0.033 0.000 3.103 157 Y HA 0.154 4.704 4.550 -0.000 0.000 0.389 157 Y C 0.378 176.300 175.900 0.036 0.000 1.082 157 Y CA 0.053 58.171 58.100 0.029 0.000 1.987 157 Y CB -0.653 37.811 38.460 0.006 0.000 2.096 157 Y HN 0.740 nan 8.280 nan 0.000 0.423 158 Q N 0.010 119.810 119.800 -0.001 0.000 2.578 158 Q HA 0.329 4.669 4.340 -0.000 0.000 0.284 158 Q C -0.512 175.474 176.000 -0.024 0.000 0.960 158 Q CA -0.943 54.835 55.803 -0.043 0.000 0.809 158 Q CB 1.129 29.871 28.738 0.007 0.000 1.462 158 Q HN 0.257 nan 8.270 nan 0.000 0.392 159 N N 0.918 119.601 118.700 -0.029 0.000 1.202 159 N HA -0.297 4.443 4.740 -0.000 0.000 0.108 159 N C 0.496 175.993 175.510 -0.022 0.000 0.816 159 N CA 1.571 54.603 53.050 -0.030 0.000 0.848 159 N CB -0.865 37.601 38.487 -0.036 0.000 0.972 159 N HN 0.884 nan 8.380 nan 0.000 0.645 160 E N 0.423 120.588 120.200 -0.058 0.000 2.106 160 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 160 E C 1.783 178.499 176.600 0.193 0.000 0.984 160 E CA 1.611 57.982 56.400 -0.049 0.000 0.806 160 E CB -0.137 29.407 29.700 -0.260 0.000 0.750 160 E HN 0.464 nan 8.360 nan 0.000 0.458 161 S N 0.351 116.126 115.700 0.126 0.000 2.383 161 S HA -0.092 4.378 4.470 -0.000 0.000 0.227 161 S C 2.068 176.763 174.600 0.159 0.000 1.026 161 S CA 0.912 59.209 58.200 0.160 0.000 0.981 161 S CB -0.302 62.969 63.200 0.119 0.000 0.818 161 S HN 0.437 nan 8.310 nan 0.000 0.472 162 G N 1.379 110.232 108.800 0.088 0.000 2.422 162 G HA2 0.030 3.990 3.960 -0.000 0.000 0.218 162 G HA3 0.030 3.990 3.960 -0.000 0.000 0.218 162 G C 1.514 176.425 174.900 0.018 0.000 1.140 162 G CA 0.733 45.836 45.100 0.005 0.000 0.775 162 G HN 0.577 nan 8.290 nan 0.000 0.545 163 A N 0.680 123.570 122.820 0.117 0.000 1.930 163 A HA 0.108 4.428 4.320 -0.000 0.000 0.217 163 A C 2.351 180.076 177.584 0.234 0.000 1.175 163 A CA 1.084 53.240 52.037 0.199 0.000 0.627 163 A CB -0.295 18.948 19.000 0.404 0.000 0.815 163 A HN 0.357 nan 8.150 nan 0.000 0.443 164 I N 0.125 120.872 120.570 0.295 0.000 2.226 164 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 164 I C 2.487 178.719 176.117 0.192 0.000 1.100 164 I CA 1.365 62.795 61.300 0.217 0.000 1.374 164 I CB -0.402 37.743 38.000 0.242 0.000 1.057 164 I HN 0.382 nan 8.210 nan 0.000 0.413 165 N N 0.912 119.739 118.700 0.212 0.000 2.061 165 N HA -0.238 4.502 4.740 -0.000 0.000 0.193 165 N C 1.792 177.448 175.510 0.243 0.000 1.030 165 N CA 1.680 54.881 53.050 0.251 0.000 0.856 165 N CB -0.092 38.601 38.487 0.344 0.000 1.023 165 N HN 0.235 nan 8.380 nan 0.000 0.424 166 E N 0.709 121.054 120.200 0.243 0.000 2.051 166 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 166 E C 1.925 178.599 176.600 0.124 0.000 0.991 166 E CA 1.087 57.617 56.400 0.217 0.000 0.799 166 E CB -0.671 29.082 29.700 0.089 0.000 0.748 166 E HN 0.465 nan 8.360 nan 0.000 0.449 167 A N 1.655 124.539 122.820 0.108 0.000 1.883 167 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 167 A C 2.244 179.844 177.584 0.027 0.000 1.186 167 A CA 1.376 53.449 52.037 0.061 0.000 0.624 167 A CB -0.591 18.426 19.000 0.029 0.000 0.822 167 A HN 0.174 nan 8.150 nan 0.000 0.444 168 I N 0.148 120.765 120.570 0.079 0.000 2.151 168 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 168 I C 2.617 178.805 176.117 0.118 0.000 1.080 168 I CA 1.945 63.340 61.300 0.159 0.000 1.339 168 I CB -1.502 36.637 38.000 0.232 0.000 1.039 168 I HN 0.249 nan 8.210 nan 0.000 0.409 169 S N 0.504 116.114 115.700 -0.151 0.000 2.368 169 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 169 S C 1.580 176.081 174.600 -0.166 0.000 1.030 169 S CA 1.330 59.250 58.200 -0.467 0.000 0.999 169 S CB -0.194 62.054 63.200 -1.586 0.000 0.844 169 S HN 0.431 nan 8.310 nan 0.000 0.459 170 D N 1.195 121.621 120.400 0.044 0.000 2.144 170 D HA 0.031 4.671 4.640 -0.000 0.000 0.200 170 D C 1.818 178.137 176.300 0.032 0.000 0.978 170 D CA 0.634 54.740 54.000 0.177 0.000 0.833 170 D CB -0.303 40.603 40.800 0.177 0.000 0.961 170 D HN 0.341 nan 8.370 nan 0.000 0.470 171 I N 0.016 120.548 120.570 -0.064 0.000 2.113 171 I HA -0.278 3.892 4.170 -0.000 0.000 0.238 171 I C 2.060 177.968 176.117 -0.349 0.000 1.070 171 I CA 0.995 62.149 61.300 -0.244 0.000 1.332 171 I CB -0.269 37.453 38.000 -0.464 0.000 1.044 171 I HN -0.104 nan 8.210 nan 0.000 0.402 172 F N 0.883 120.801 119.950 -0.052 0.000 2.216 172 F HA -0.097 4.429 4.527 -0.000 0.000 0.300 172 F C 2.490 178.190 175.800 -0.166 0.000 1.085 172 F CA 1.406 59.355 58.000 -0.084 0.000 1.326 172 F CB -1.199 37.827 39.000 0.043 0.000 1.027 172 F HN 0.034 nan 8.300 nan 0.000 0.497 173 G N -1.286 107.538 108.800 0.040 0.000 2.422 173 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 173 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 173 G C 1.752 176.594 174.900 -0.097 0.000 1.140 173 G CA 1.406 46.505 45.100 -0.002 0.000 0.775 173 G HN 0.287 nan 8.290 nan 0.000 0.545 174 T N 1.208 115.693 114.554 -0.114 0.000 2.812 174 T HA 0.034 4.384 4.350 -0.000 0.000 0.264 174 T C 2.435 177.041 174.700 -0.156 0.000 1.042 174 T CA 0.574 62.574 62.100 -0.167 0.000 1.140 174 T CB -0.169 68.580 68.868 -0.197 0.000 0.870 174 T HN 0.145 nan 8.240 nan 0.000 0.445 175 L N 0.856 121.936 121.223 -0.239 0.000 2.079 175 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 175 L C 2.601 179.282 176.870 -0.316 0.000 1.081 175 L CA 0.956 55.651 54.840 -0.242 0.000 0.752 175 L CB -0.734 41.165 42.059 -0.266 0.000 0.896 175 L HN 0.162 nan 8.230 nan 0.000 0.433 176 V N -0.166 119.448 119.914 -0.500 0.000 2.427 176 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 176 V C 2.465 178.475 176.094 -0.141 0.000 1.051 176 V CA 1.894 63.920 62.300 -0.457 0.000 1.048 176 V CB -0.436 31.135 31.823 -0.420 0.000 0.666 176 V HN 0.499 nan 8.190 nan 0.000 0.456 177 E N -0.286 119.809 120.200 -0.174 0.000 2.085 177 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 177 E C 2.057 178.525 176.600 -0.221 0.000 0.994 177 E CA 1.621 57.890 56.400 -0.218 0.000 0.801 177 E CB -0.167 29.354 29.700 -0.298 0.000 0.743 177 E HN 0.587 nan 8.360 nan 0.000 0.453 178 F N -0.553 119.286 119.950 -0.185 0.000 2.206 178 F HA -0.128 4.399 4.527 0.000 0.000 0.298 178 F C 2.177 177.963 175.800 -0.023 0.000 1.090 178 F CA 1.239 59.159 58.000 -0.134 0.000 1.323 178 F CB -0.493 38.398 39.000 -0.181 0.000 1.028 178 F HN 0.164 nan 8.300 nan 0.000 0.492 179 Y N 0.646 120.981 120.300 0.058 0.000 2.165 179 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 179 Y C 2.270 178.192 175.900 0.038 0.000 1.155 179 Y CA 1.444 59.584 58.100 0.066 0.000 1.164 179 Y CB -0.655 37.854 38.460 0.081 0.000 0.978 179 Y HN -0.026 nan 8.280 nan 0.000 0.513 180 A N -0.344 122.489 122.820 0.021 0.000 2.119 180 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 180 A C 1.168 178.706 177.584 -0.077 0.000 1.152 180 A CA 0.937 52.935 52.037 -0.065 0.000 0.708 180 A CB -0.444 18.584 19.000 0.046 0.000 0.805 180 A HN 0.631 nan 8.150 nan 0.000 0.460 181 N N -1.168 117.485 118.700 -0.079 0.000 2.776 181 N HA -0.124 4.616 4.740 -0.000 0.000 0.249 181 N C -0.551 174.900 175.510 -0.097 0.000 1.111 181 N CA 0.773 53.771 53.050 -0.087 0.000 0.711 181 N CB -1.383 37.068 38.487 -0.061 0.000 1.065 181 N HN 0.542 nan 8.380 nan 0.000 0.556 182 K N 1.451 121.777 120.400 -0.122 0.000 2.180 182 K HA 0.136 4.456 4.320 -0.000 0.000 0.250 182 K C -0.014 176.492 176.600 -0.155 0.000 1.135 182 K CA -0.420 55.806 56.287 -0.101 0.000 1.037 182 K CB -0.166 32.281 32.500 -0.087 0.000 1.624 182 K HN 0.198 nan 8.250 nan 0.000 0.382 183 N N 2.050 120.667 118.700 -0.139 0.000 2.669 183 N HA -0.148 4.592 4.740 -0.000 0.000 0.266 183 N C -2.619 172.727 175.510 -0.274 0.000 1.024 183 N CA 0.499 53.456 53.050 -0.155 0.000 0.766 183 N CB -0.821 37.605 38.487 -0.103 0.000 0.898 183 N HN 0.387 nan 8.380 nan 0.000 0.548 184 P HA 0.273 nan 4.420 nan 0.000 0.274 184 P C -0.099 176.770 177.300 -0.718 0.000 1.231 184 P CA 0.134 62.711 63.100 -0.871 0.000 0.790 184 P CB 0.780 31.412 31.700 -1.781 0.000 0.951 185 D N -1.093 118.905 120.400 -0.670 0.000 2.768 185 D HA 0.313 4.953 4.640 -0.000 0.000 0.327 185 D C -1.163 175.012 176.300 -0.209 0.000 1.302 185 D CA -0.621 53.238 54.000 -0.235 0.000 0.897 185 D CB 0.006 40.769 40.800 -0.061 0.000 1.420 185 D HN 0.219 nan 8.370 nan 0.000 0.494 186 W N 0.137 121.520 121.300 0.138 0.000 3.015 186 W HA 0.336 4.996 4.660 -0.000 0.000 0.429 186 W C -0.238 176.309 176.519 0.048 0.000 0.976 186 W CA -0.376 57.056 57.345 0.146 0.000 2.086 186 W CB 0.589 30.159 29.460 0.183 0.000 1.125 186 W HN 0.053 nan 8.180 nan 0.000 0.721 187 E N 0.791 121.079 120.200 0.146 0.000 2.212 187 E HA 0.371 4.721 4.350 -0.000 0.000 0.270 187 E C -0.241 176.384 176.600 0.042 0.000 0.956 187 E CA -0.812 55.651 56.400 0.104 0.000 0.825 187 E CB 2.381 32.136 29.700 0.090 0.000 1.167 187 E HN -0.184 nan 8.360 nan 0.000 0.400 188 I N 0.862 121.448 120.570 0.027 0.000 2.330 188 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 188 I C 1.174 177.259 176.117 -0.054 0.000 1.001 188 I CA -0.089 61.205 61.300 -0.009 0.000 1.193 188 I CB 0.371 38.373 38.000 0.003 0.000 1.345 188 I HN 0.815 nan 8.210 nan 0.000 0.461 189 G N 5.470 114.257 108.800 -0.022 0.000 2.143 189 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.249 189 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.249 189 G C 0.980 175.920 174.900 0.067 0.000 0.981 189 G CA 0.452 45.569 45.100 0.029 0.000 0.665 189 G HN 0.719 nan 8.290 nan 0.000 0.528 190 E N 0.839 121.058 120.200 0.032 0.000 2.160 190 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 190 E C 1.256 177.905 176.600 0.081 0.000 0.991 190 E CA 1.645 58.084 56.400 0.065 0.000 0.810 190 E CB -0.376 29.348 29.700 0.041 0.000 0.742 190 E HN 0.407 nan 8.360 nan 0.000 0.466 191 D N 0.738 121.174 120.400 0.060 0.000 2.317 191 D HA -0.045 4.595 4.640 -0.000 0.000 0.211 191 D C 1.743 178.103 176.300 0.100 0.000 0.966 191 D CA 1.332 55.366 54.000 0.057 0.000 0.876 191 D CB 0.569 41.384 40.800 0.025 0.000 0.927 191 D HN 0.346 nan 8.370 nan 0.000 0.519 192 V N -3.024 116.992 119.914 0.169 0.000 3.432 192 V HA 0.267 4.387 4.120 -0.000 0.000 0.298 192 V C 0.024 176.313 176.094 0.324 0.000 1.464 192 V CA -0.685 61.761 62.300 0.244 0.000 1.046 192 V CB -0.684 31.311 31.823 0.287 0.000 0.887 192 V HN -0.108 nan 8.190 nan 0.000 0.441 193 Y N 3.327 123.647 120.300 0.033 0.000 2.308 193 Y HA 0.491 5.041 4.550 -0.000 0.000 0.329 193 Y C 1.197 176.971 175.900 -0.209 0.000 1.111 193 Y CA 0.117 58.067 58.100 -0.249 0.000 1.179 193 Y CB 1.049 39.344 38.460 -0.274 0.000 1.201 193 Y HN 0.582 nan 8.280 nan 0.000 0.483 194 T N 4.946 119.022 114.554 -0.796 0.000 3.044 194 T HA -0.134 4.216 4.350 -0.000 0.000 0.450 194 T C -2.011 172.531 174.700 -0.263 0.000 0.774 194 T CA 0.131 61.886 62.100 -0.574 0.000 2.290 194 T CB -1.179 67.258 68.868 -0.717 0.000 1.648 194 T HN 0.649 nan 8.240 nan 0.000 0.569 195 P HA -0.038 nan 4.420 nan 0.000 0.219 195 P C 1.852 179.111 177.300 -0.067 0.000 1.146 195 P CA 1.537 64.594 63.100 -0.072 0.000 0.808 195 P CB -0.494 31.186 31.700 -0.033 0.000 0.779 196 G N -0.805 107.937 108.800 -0.096 0.000 2.511 196 G HA2 0.006 3.966 3.960 -0.000 0.000 0.217 196 G HA3 0.006 3.966 3.960 -0.000 0.000 0.217 196 G C 0.674 175.533 174.900 -0.070 0.000 1.133 196 G CA 0.119 45.174 45.100 -0.074 0.000 0.792 196 G HN 0.260 nan 8.290 nan 0.000 0.539 197 I N 1.121 121.635 120.570 -0.093 0.000 2.389 197 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 197 I C -0.424 175.673 176.117 -0.034 0.000 0.999 197 I CA -0.524 60.738 61.300 -0.064 0.000 1.129 197 I CB 2.204 40.153 38.000 -0.085 0.000 1.288 197 I HN -0.167 nan 8.210 nan 0.000 0.444 198 S N 3.339 119.033 115.700 -0.010 0.000 2.610 198 S HA 0.558 5.027 4.470 -0.000 0.000 0.273 198 S C 1.037 175.654 174.600 0.030 0.000 1.274 198 S CA 0.407 58.612 58.200 0.008 0.000 1.023 198 S CB 1.493 64.698 63.200 0.007 0.000 0.962 198 S HN 1.093 nan 8.310 nan 0.000 0.523 199 G N 1.650 110.476 108.800 0.044 0.000 2.205 199 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.261 199 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.261 199 G C -0.122 174.846 174.900 0.113 0.000 0.980 199 G CA 0.419 45.557 45.100 0.063 0.000 0.632 199 G HN 0.783 nan 8.290 nan 0.000 0.533 200 D N 0.239 120.720 120.400 0.135 0.000 2.564 200 D HA 0.802 5.442 4.640 -0.000 0.000 0.273 200 D C 0.533 176.953 176.300 0.200 0.000 1.192 200 D CA 0.183 54.324 54.000 0.234 0.000 1.080 200 D CB 1.162 42.097 40.800 0.226 0.000 1.160 200 D HN 1.202 nan 8.370 nan 0.000 0.607 201 S N -2.131 113.625 115.700 0.093 0.000 2.656 201 S HA 0.223 4.693 4.470 -0.000 0.000 0.265 201 S C 0.118 174.274 174.600 -0.740 0.000 1.132 201 S CA -0.716 57.409 58.200 -0.124 0.000 0.819 201 S CB 0.560 63.752 63.200 -0.013 0.000 1.119 201 S HN 0.316 nan 8.310 nan 0.000 0.476 202 L N 0.821 121.562 121.223 -0.803 0.000 2.068 202 L HA 0.466 4.806 4.340 -0.000 0.000 0.204 202 L C 0.923 177.437 176.870 -0.593 0.000 1.076 202 L CA 1.569 55.855 54.840 -0.923 0.000 0.753 202 L CB -0.457 41.244 42.059 -0.596 0.000 0.910 202 L HN 0.726 nan 8.230 nan 0.000 0.439 203 R N -1.955 118.370 120.500 -0.292 0.000 2.739 203 R HA 0.457 4.797 4.340 -0.000 0.000 0.271 203 R C -1.261 175.132 176.300 0.156 0.000 1.010 203 R CA -0.506 55.591 56.100 -0.005 0.000 0.897 203 R CB 1.920 32.239 30.300 0.032 0.000 1.236 203 R HN -0.038 nan 8.270 nan 0.000 0.466 204 S N 1.370 117.222 115.700 0.252 0.000 2.502 204 S HA 0.333 4.803 4.470 -0.000 0.000 0.304 204 S C 0.626 175.266 174.600 0.067 0.000 1.097 204 S CA -0.613 57.686 58.200 0.165 0.000 1.045 204 S CB 1.270 64.531 63.200 0.102 0.000 1.019 204 S HN 0.654 nan 8.310 nan 0.000 0.481 205 M N 2.960 122.603 119.600 0.071 0.000 2.334 205 M HA 0.006 4.486 4.480 -0.000 0.000 0.266 205 M C 2.262 178.420 176.300 -0.237 0.000 1.082 205 M CA 0.952 56.270 55.300 0.031 0.000 1.141 205 M CB -0.348 32.395 32.600 0.239 0.000 1.380 205 M HN 0.796 nan 8.290 nan 0.000 0.440 206 S N -0.501 114.940 115.700 -0.432 0.000 2.383 206 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 206 S C 0.708 174.904 174.600 -0.673 0.000 1.026 206 S CA 1.148 58.664 58.200 -1.141 0.000 0.981 206 S CB -0.128 62.483 63.200 -0.981 0.000 0.818 206 S HN 0.413 nan 8.310 nan 0.000 0.472 207 D N 1.023 121.214 120.400 -0.348 0.000 2.586 207 D HA 0.397 5.037 4.640 -0.000 0.000 0.254 207 D C -2.505 173.711 176.300 -0.140 0.000 1.248 207 D CA -2.136 51.726 54.000 -0.231 0.000 0.843 207 D CB 1.377 42.051 40.800 -0.211 0.000 1.332 207 D HN -0.069 nan 8.370 nan 0.000 0.523 208 P HA -0.072 nan 4.420 nan 0.000 0.218 208 P C 1.162 178.469 177.300 0.011 0.000 1.148 208 P CA 0.888 63.992 63.100 0.007 0.000 0.822 208 P CB 0.254 31.979 31.700 0.041 0.000 0.784 209 A N 0.062 122.878 122.820 -0.007 0.000 2.172 209 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 209 A C 2.217 179.757 177.584 -0.073 0.000 1.154 209 A CA 1.216 53.256 52.037 0.006 0.000 0.701 209 A CB -1.153 17.871 19.000 0.039 0.000 0.789 209 A HN 0.185 nan 8.150 nan 0.000 0.465 210 K N -1.261 119.021 120.400 -0.198 0.000 2.152 210 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 210 K C 0.355 176.670 176.600 -0.475 0.000 1.048 210 K CA 1.598 57.645 56.287 -0.399 0.000 0.933 210 K CB -0.242 31.902 32.500 -0.593 0.000 0.721 210 K HN 0.523 nan 8.250 nan 0.000 0.447 211 Y N -0.604 119.699 120.300 0.004 0.000 2.636 211 Y HA 0.316 4.866 4.550 0.000 0.000 0.260 211 Y C 0.992 176.898 175.900 0.009 0.000 1.177 211 Y CA -0.240 57.863 58.100 0.005 0.000 1.209 211 Y CB 1.029 39.485 38.460 -0.008 0.000 1.166 211 Y HN 0.278 nan 8.280 nan 0.000 0.531 212 G N -0.096 108.761 108.800 0.094 0.000 2.143 212 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.249 212 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.249 212 G C -0.260 174.690 174.900 0.083 0.000 0.981 212 G CA 0.065 45.212 45.100 0.079 0.000 0.665 212 G HN 0.263 nan 8.290 nan 0.000 0.528 213 D N 1.271 121.732 120.400 0.100 0.000 2.253 213 D HA 0.477 5.117 4.640 -0.000 0.000 0.249 213 D C -1.960 174.408 176.300 0.114 0.000 1.049 213 D CA -1.243 52.818 54.000 0.102 0.000 0.929 213 D CB 1.367 42.235 40.800 0.113 0.000 1.176 213 D HN 0.128 nan 8.370 nan 0.000 0.437 214 P HA 0.098 nan 4.420 nan 0.000 0.271 214 P C -0.130 177.282 177.300 0.188 0.000 1.218 214 P CA -0.144 63.054 63.100 0.163 0.000 0.780 214 P CB 0.677 32.478 31.700 0.167 0.000 0.901 215 D N -0.782 119.775 120.400 0.262 0.000 2.563 215 D HA 0.105 4.745 4.640 -0.000 0.000 0.237 215 D C -0.113 176.496 176.300 0.516 0.000 1.282 215 D CA 0.017 54.212 54.000 0.325 0.000 0.816 215 D CB -0.299 40.694 40.800 0.322 0.000 1.066 215 D HN 0.394 nan 8.370 nan 0.000 0.501 216 H N -0.706 118.526 119.070 0.271 0.000 3.085 216 H HA 0.057 4.613 4.556 -0.000 0.000 0.356 216 H C -0.848 174.589 175.328 0.182 0.000 1.178 216 H CA -0.535 55.619 56.048 0.177 0.000 1.214 216 H CB 1.188 30.863 29.762 -0.145 0.000 1.881 216 H HN -0.170 nan 8.280 nan 0.000 0.538 217 Y N 3.171 123.301 120.300 -0.284 0.000 2.256 217 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 217 Y C 2.462 178.422 175.900 0.101 0.000 1.155 217 Y CA 2.498 60.590 58.100 -0.014 0.000 1.203 217 Y CB 0.110 38.540 38.460 -0.049 0.000 0.980 217 Y HN 0.580 nan 8.280 nan 0.000 0.530 218 S N -0.947 114.944 115.700 0.318 0.000 2.474 218 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 218 S C 1.489 176.118 174.600 0.047 0.000 0.997 218 S CA 1.012 59.311 58.200 0.164 0.000 0.949 218 S CB -0.337 62.974 63.200 0.185 0.000 0.766 218 S HN 0.488 nan 8.310 nan 0.000 0.517 219 K N 1.399 121.852 120.400 0.088 0.000 2.397 219 K HA 0.166 4.486 4.320 -0.000 0.000 0.202 219 K C 0.550 177.173 176.600 0.039 0.000 1.022 219 K CA -0.386 55.940 56.287 0.066 0.000 1.141 219 K CB 0.302 32.874 32.500 0.121 0.000 0.857 219 K HN 0.558 nan 8.250 nan 0.000 0.514 220 R N 0.382 120.845 120.500 -0.062 0.000 2.734 220 R HA -0.024 4.316 4.340 -0.000 0.000 0.266 220 R C -0.621 175.678 176.300 -0.001 0.000 1.044 220 R CA -0.262 55.802 56.100 -0.061 0.000 1.128 220 R CB 0.119 30.258 30.300 -0.269 0.000 1.010 220 R HN -0.070 nan 8.270 nan 0.000 0.461 221 Y N 1.799 122.062 120.300 -0.062 0.000 2.316 221 Y HA 0.115 4.665 4.550 -0.000 0.000 0.331 221 Y C 0.760 176.617 175.900 -0.071 0.000 1.083 221 Y CA 0.247 58.321 58.100 -0.044 0.000 1.206 221 Y CB 1.469 39.925 38.460 -0.007 0.000 1.195 221 Y HN 0.858 nan 8.280 nan 0.000 0.497 222 T N 1.360 115.472 114.554 -0.736 0.000 3.044 222 T HA 0.378 4.728 4.350 -0.000 0.000 0.260 222 T C 0.842 175.153 174.700 -0.649 0.000 1.019 222 T CA 0.199 61.975 62.100 -0.539 0.000 0.921 222 T CB -0.388 68.290 68.868 -0.316 0.000 1.053 222 T HN 0.732 nan 8.240 nan 0.000 0.533 223 G N 1.453 109.485 108.800 -1.280 0.000 2.489 223 G HA2 0.393 4.353 3.960 -0.000 0.000 0.271 223 G HA3 0.393 4.353 3.960 -0.000 0.000 0.271 223 G C 0.958 175.718 174.900 -0.233 0.000 1.427 223 G CA 0.419 45.101 45.100 -0.697 0.000 1.057 223 G HN 0.410 nan 8.290 nan 0.000 0.532 224 T N -3.251 111.338 114.554 0.059 0.000 2.975 224 T HA 0.246 4.596 4.350 -0.000 0.000 0.257 224 T C 0.962 175.771 174.700 0.183 0.000 1.003 224 T CA 0.013 62.174 62.100 0.102 0.000 0.932 224 T CB 0.041 68.937 68.868 0.047 0.000 1.087 224 T HN 0.410 nan 8.240 nan 0.000 0.512 225 Q N 1.356 121.324 119.800 0.281 0.000 2.524 225 Q HA 0.145 4.485 4.340 -0.000 0.000 0.246 225 Q C -0.110 175.972 176.000 0.137 0.000 1.063 225 Q CA 0.419 56.321 55.803 0.165 0.000 0.945 225 Q CB 0.177 28.977 28.738 0.103 0.000 1.292 225 Q HN 0.368 nan 8.270 nan 0.000 0.518 226 D N 1.103 121.547 120.400 0.074 0.000 2.689 226 D HA -0.239 4.401 4.640 -0.000 0.000 0.237 226 D C -0.918 175.422 176.300 0.067 0.000 1.148 226 D CA 1.268 55.316 54.000 0.080 0.000 0.656 226 D CB -1.616 39.220 40.800 0.060 0.000 1.050 226 D HN 0.876 nan 8.370 nan 0.000 0.426 227 N N -1.239 117.497 118.700 0.060 0.000 2.714 227 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 227 N C 0.811 176.336 175.510 0.025 0.000 1.117 227 N CA 1.494 54.557 53.050 0.021 0.000 0.719 227 N CB -1.117 37.331 38.487 -0.065 0.000 1.081 227 N HN 0.877 nan 8.380 nan 0.000 0.557 228 G N -1.764 107.098 108.800 0.103 0.000 2.142 228 G HA2 0.139 4.099 3.960 -0.000 0.000 0.225 228 G HA3 0.139 4.099 3.960 -0.000 0.000 0.225 228 G C 0.730 175.753 174.900 0.205 0.000 1.015 228 G CA 0.422 45.600 45.100 0.129 0.000 0.716 228 G HN 1.481 nan 8.290 nan 0.000 0.508 229 G N -1.948 106.986 108.800 0.224 0.000 2.225 229 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.264 229 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.264 229 G C 1.777 176.722 174.900 0.075 0.000 1.060 229 G CA 1.476 46.671 45.100 0.157 0.000 0.833 229 G HN 2.169 nan 8.290 nan 0.000 0.498 230 V N -3.292 116.602 119.914 -0.033 0.000 2.392 230 V HA -0.171 3.949 4.120 -0.000 0.000 0.249 230 V C 2.050 178.050 176.094 -0.157 0.000 1.059 230 V CA 2.651 64.847 62.300 -0.174 0.000 1.051 230 V CB -0.704 30.802 31.823 -0.528 0.000 0.658 230 V HN 0.538 nan 8.190 nan 0.000 0.455 231 H N -0.682 118.402 119.070 0.022 0.000 2.548 231 H HA 0.399 4.955 4.556 0.000 0.000 0.265 231 H C 1.862 177.221 175.328 0.053 0.000 0.969 231 H CA 1.109 57.195 56.048 0.063 0.000 1.155 231 H CB 0.092 29.885 29.762 0.053 0.000 1.394 231 H HN 0.440 nan 8.280 nan 0.000 0.570 232 I N -0.098 120.549 120.570 0.128 0.000 2.499 232 I HA -0.123 4.047 4.170 -0.000 0.000 0.243 232 I C 1.447 177.648 176.117 0.141 0.000 1.085 232 I CA 0.426 61.779 61.300 0.090 0.000 1.422 232 I CB 0.033 38.025 38.000 -0.014 0.000 1.165 232 I HN 0.137 nan 8.210 nan 0.000 0.440 233 N N 0.983 119.791 118.700 0.180 0.000 2.573 233 N HA -0.099 4.641 4.740 -0.000 0.000 0.187 233 N C 1.849 177.548 175.510 0.315 0.000 1.107 233 N CA 1.240 54.451 53.050 0.269 0.000 0.918 233 N CB -0.272 38.389 38.487 0.290 0.000 0.966 233 N HN 0.368 nan 8.380 nan 0.000 0.448 234 S N -0.757 115.071 115.700 0.214 0.000 2.474 234 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 234 S C 2.079 176.748 174.600 0.114 0.000 0.997 234 S CA 0.891 59.187 58.200 0.160 0.000 0.949 234 S CB -0.703 62.576 63.200 0.132 0.000 0.766 234 S HN 0.312 nan 8.310 nan 0.000 0.517 235 G N 2.001 110.880 108.800 0.132 0.000 2.432 235 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.219 235 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.219 235 G C 1.302 176.246 174.900 0.073 0.000 1.135 235 G CA 0.900 46.059 45.100 0.099 0.000 0.767 235 G HN 0.601 nan 8.290 nan 0.000 0.550 236 I N 0.653 121.293 120.570 0.116 0.000 2.252 236 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 236 I C 2.384 178.461 176.117 -0.067 0.000 1.102 236 I CA 0.490 61.846 61.300 0.092 0.000 1.385 236 I CB -0.071 38.084 38.000 0.258 0.000 1.064 236 I HN 0.066 nan 8.210 nan 0.000 0.414 237 I N 0.684 121.167 120.570 -0.145 0.000 2.286 237 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 237 I C 2.144 178.160 176.117 -0.168 0.000 1.104 237 I CA 1.282 62.453 61.300 -0.216 0.000 1.397 237 I CB -1.575 36.294 38.000 -0.218 0.000 1.072 237 I HN 0.280 nan 8.210 nan 0.000 0.417 238 N N 1.498 120.145 118.700 -0.088 0.000 2.104 238 N HA -0.229 4.511 4.740 -0.000 0.000 0.190 238 N C 1.832 177.293 175.510 -0.082 0.000 1.024 238 N CA 1.271 54.283 53.050 -0.065 0.000 0.853 238 N CB -0.323 38.171 38.487 0.012 0.000 1.008 238 N HN 0.279 nan 8.380 nan 0.000 0.424 239 K N 1.234 121.577 120.400 -0.096 0.000 2.026 239 K HA 0.039 4.359 4.320 -0.000 0.000 0.208 239 K C 1.838 178.338 176.600 -0.166 0.000 1.048 239 K CA 1.374 57.579 56.287 -0.136 0.000 0.929 239 K CB -0.613 31.789 32.500 -0.164 0.000 0.713 239 K HN 0.106 nan 8.250 nan 0.000 0.439 240 A N 0.644 123.320 122.820 -0.241 0.000 1.892 240 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 240 A C 2.410 179.811 177.584 -0.305 0.000 1.188 240 A CA 2.350 54.162 52.037 -0.374 0.000 0.631 240 A CB -1.243 17.308 19.000 -0.750 0.000 0.822 240 A HN 0.466 nan 8.150 nan 0.000 0.447 241 A N -1.607 121.048 122.820 -0.276 0.000 1.902 241 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 241 A C 2.152 179.589 177.584 -0.245 0.000 1.181 241 A CA 1.709 53.579 52.037 -0.278 0.000 0.623 241 A CB -0.834 17.906 19.000 -0.434 0.000 0.818 241 A HN 0.813 nan 8.150 nan 0.000 0.443 242 Y N 0.519 120.593 120.300 -0.378 0.000 2.181 242 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 242 Y C 1.892 177.464 175.900 -0.547 0.000 1.146 242 Y CA 1.864 59.559 58.100 -0.675 0.000 1.164 242 Y CB -0.322 37.776 38.460 -0.602 0.000 0.982 242 Y HN 0.211 nan 8.280 nan 0.000 0.515 243 L N -0.367 120.625 121.223 -0.385 0.000 2.046 243 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 243 L C 2.457 179.129 176.870 -0.329 0.000 1.077 243 L CA 1.422 56.044 54.840 -0.363 0.000 0.747 243 L CB -0.547 41.409 42.059 -0.172 0.000 0.896 243 L HN 0.275 nan 8.230 nan 0.000 0.432 244 I N -1.021 119.405 120.570 -0.241 0.000 2.208 244 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 244 I C 2.823 178.829 176.117 -0.185 0.000 1.097 244 I CA 1.473 62.692 61.300 -0.136 0.000 1.363 244 I CB -0.269 37.731 38.000 0.001 0.000 1.051 244 I HN 0.226 nan 8.210 nan 0.000 0.413 245 S N -0.103 115.426 115.700 -0.284 0.000 2.345 245 S HA -0.153 4.317 4.470 -0.000 0.000 0.219 245 S C 1.961 176.340 174.600 -0.368 0.000 1.031 245 S CA 1.194 59.229 58.200 -0.276 0.000 0.984 245 S CB 0.040 63.118 63.200 -0.202 0.000 0.874 245 S HN 0.364 nan 8.310 nan 0.000 0.451 246 Q N 0.135 119.540 119.800 -0.658 0.000 2.391 246 Q HA 0.327 4.667 4.340 -0.000 0.000 0.211 246 Q C 1.228 176.960 176.000 -0.445 0.000 0.908 246 Q CA 0.671 56.091 55.803 -0.638 0.000 0.920 246 Q CB 0.038 28.092 28.738 -1.140 0.000 1.056 246 Q HN 0.630 nan 8.270 nan 0.000 0.523 247 G N -0.183 108.369 108.800 -0.412 0.000 2.795 247 G HA2 0.188 4.148 3.960 -0.000 0.000 0.664 247 G HA3 0.188 4.148 3.960 -0.000 0.000 0.664 247 G C -0.004 174.776 174.900 -0.200 0.000 1.381 247 G CA -0.080 44.877 45.100 -0.237 0.000 0.853 247 G HN 0.716 nan 8.290 nan 0.000 0.545 248 G N -2.122 106.619 108.800 -0.098 0.000 2.368 248 G HA2 0.639 4.599 3.960 -0.000 0.000 0.302 248 G HA3 0.639 4.599 3.960 -0.000 0.000 0.302 248 G C -0.740 174.163 174.900 0.005 0.000 1.329 248 G CA 0.540 45.618 45.100 -0.036 0.000 0.935 248 G HN 1.740 nan 8.290 nan 0.000 0.590 249 T N 0.333 114.907 114.554 0.032 0.000 2.792 249 T HA 0.632 4.982 4.350 -0.000 0.000 0.280 249 T C -1.027 173.739 174.700 0.110 0.000 0.990 249 T CA -0.213 61.921 62.100 0.056 0.000 0.960 249 T CB 1.266 70.148 68.868 0.024 0.000 0.939 249 T HN 0.837 nan 8.240 nan 0.000 0.439 250 H N 1.809 120.886 119.070 0.013 0.000 2.840 250 H HA 0.347 4.903 4.556 -0.000 0.000 0.340 250 H C -0.831 174.562 175.328 0.109 0.000 1.004 250 H CA -0.949 55.102 56.048 0.005 0.000 1.288 250 H CB 0.221 30.022 29.762 0.064 0.000 1.607 250 H HN 0.697 nan 8.280 nan 0.000 0.522 251 Y N 3.103 123.215 120.300 -0.314 0.000 3.305 251 Y HA -0.255 4.295 4.550 -0.000 0.000 0.212 251 Y C 1.672 177.518 175.900 -0.090 0.000 1.248 251 Y CA 1.602 59.557 58.100 -0.240 0.000 1.359 251 Y CB -1.557 36.720 38.460 -0.305 0.000 1.407 251 Y HN 1.124 nan 8.280 nan 0.000 0.572 252 G N -2.074 106.742 108.800 0.027 0.000 2.184 252 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.264 252 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.264 252 G C -0.056 174.878 174.900 0.055 0.000 0.975 252 G CA 0.063 45.185 45.100 0.037 0.000 0.642 252 G HN 0.675 nan 8.290 nan 0.000 0.536 253 V N 1.398 121.364 119.914 0.086 0.000 2.394 253 V HA 0.635 4.755 4.120 -0.000 0.000 0.282 253 V C 0.498 176.638 176.094 0.077 0.000 1.031 253 V CA -0.257 62.095 62.300 0.087 0.000 0.881 253 V CB 1.723 33.616 31.823 0.116 0.000 0.982 253 V HN 0.290 nan 8.190 nan 0.000 0.451 254 S N 3.791 119.519 115.700 0.048 0.000 2.480 254 S HA 0.654 5.124 4.470 -0.000 0.000 0.286 254 S C -0.313 174.298 174.600 0.019 0.000 1.180 254 S CA -0.491 57.727 58.200 0.029 0.000 1.075 254 S CB 1.535 64.744 63.200 0.015 0.000 0.996 254 S HN 0.491 nan 8.310 nan 0.000 0.487 255 V N 3.784 123.698 119.914 0.001 0.000 2.487 255 V HA 0.390 4.510 4.120 -0.000 0.000 0.298 255 V C -0.252 175.812 176.094 -0.050 0.000 1.028 255 V CA -0.838 61.449 62.300 -0.022 0.000 0.860 255 V CB 1.802 33.603 31.823 -0.037 0.000 0.991 255 V HN 0.653 nan 8.190 nan 0.000 0.427 256 V N 3.656 123.542 119.914 -0.048 0.000 2.498 256 V HA 0.514 4.634 4.120 -0.000 0.000 0.279 256 V C 1.115 177.154 176.094 -0.091 0.000 1.048 256 V CA -0.073 62.189 62.300 -0.064 0.000 0.967 256 V CB 1.346 33.139 31.823 -0.050 0.000 0.988 256 V HN 1.004 nan 8.190 nan 0.000 0.473 257 G N 3.628 112.356 108.800 -0.121 0.000 2.483 257 G HA2 0.424 4.384 3.960 -0.000 0.000 0.248 257 G HA3 0.424 4.384 3.960 -0.000 0.000 0.248 257 G C 0.551 175.378 174.900 -0.121 0.000 1.248 257 G CA -0.296 44.711 45.100 -0.154 0.000 0.838 257 G HN 0.995 nan 8.290 nan 0.000 0.566 258 I N -0.571 119.927 120.570 -0.120 0.000 4.154 258 I HA 0.548 4.718 4.170 -0.000 0.000 0.334 258 I C 0.789 176.848 176.117 -0.097 0.000 1.371 258 I CA 0.050 61.283 61.300 -0.112 0.000 1.110 258 I CB -0.069 37.852 38.000 -0.132 0.000 1.085 258 I HN 0.946 nan 8.210 nan 0.000 0.398 259 G N 1.914 110.657 108.800 -0.095 0.000 2.662 259 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 259 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 259 G C 0.033 174.910 174.900 -0.039 0.000 1.271 259 G CA -0.176 44.881 45.100 -0.071 0.000 0.816 259 G HN 0.297 nan 8.290 nan 0.000 0.608 260 R N -0.171 120.304 120.500 -0.041 0.000 2.075 260 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 260 R C 2.241 178.554 176.300 0.021 0.000 1.126 260 R CA 2.036 58.117 56.100 -0.033 0.000 0.963 260 R CB -0.242 29.956 30.300 -0.171 0.000 0.858 260 R HN 0.631 nan 8.270 nan 0.000 0.435 261 D N 0.532 120.948 120.400 0.026 0.000 2.104 261 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 261 D C 1.637 178.013 176.300 0.127 0.000 0.994 261 D CA 1.416 55.460 54.000 0.073 0.000 0.830 261 D CB -0.092 40.738 40.800 0.051 0.000 0.959 261 D HN 0.254 nan 8.370 nan 0.000 0.452 262 K N 0.212 120.671 120.400 0.099 0.000 2.097 262 K HA -0.074 4.245 4.320 -0.000 0.000 0.205 262 K C 2.143 178.871 176.600 0.212 0.000 1.050 262 K CA 0.230 56.609 56.287 0.154 0.000 0.938 262 K CB -0.179 32.313 32.500 -0.013 0.000 0.718 262 K HN 0.033 nan 8.250 nan 0.000 0.442 263 L N 1.431 122.750 121.223 0.161 0.000 1.990 263 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 263 L C 2.176 179.243 176.870 0.328 0.000 1.072 263 L CA 2.307 57.284 54.840 0.228 0.000 0.755 263 L CB -1.086 41.036 42.059 0.105 0.000 0.889 263 L HN 0.199 nan 8.230 nan 0.000 0.432 264 G N -1.055 107.895 108.800 0.250 0.000 2.418 264 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 264 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 264 G C 1.715 176.966 174.900 0.584 0.000 1.158 264 G CA 0.905 46.237 45.100 0.388 0.000 0.771 264 G HN 0.432 nan 8.290 nan 0.000 0.545 265 K N -0.289 120.386 120.400 0.458 0.000 2.057 265 K HA 0.056 4.376 4.320 -0.000 0.000 0.207 265 K C 2.452 179.291 176.600 0.399 0.000 1.049 265 K CA 0.880 57.425 56.287 0.430 0.000 0.931 265 K CB -0.207 32.490 32.500 0.329 0.000 0.714 265 K HN 0.325 nan 8.250 nan 0.000 0.440 266 I N -0.231 120.564 120.570 0.375 0.000 2.202 266 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 266 I C 1.819 178.049 176.117 0.188 0.000 1.091 266 I CA 1.233 62.690 61.300 0.263 0.000 1.368 266 I CB -0.131 38.006 38.000 0.229 0.000 1.058 266 I HN 0.051 nan 8.210 nan 0.000 0.410 267 F N -0.472 119.648 119.950 0.282 0.000 2.234 267 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 267 F C 2.391 178.410 175.800 0.366 0.000 1.087 267 F CA 1.386 59.567 58.000 0.302 0.000 1.340 267 F CB -0.643 38.505 39.000 0.248 0.000 1.031 267 F HN 0.048 nan 8.300 nan 0.000 0.500 268 Y N 0.707 121.277 120.300 0.449 0.000 2.242 268 Y HA -0.175 4.375 4.550 -0.000 0.000 0.291 268 Y C 2.675 178.606 175.900 0.053 0.000 1.137 268 Y CA 1.587 59.773 58.100 0.143 0.000 1.181 268 Y CB -0.363 38.006 38.460 -0.152 0.000 0.989 268 Y HN -0.091 nan 8.280 nan 0.000 0.527 269 R N 0.158 120.748 120.500 0.150 0.000 2.081 269 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 269 R C 2.387 178.663 176.300 -0.040 0.000 1.131 269 R CA 1.306 57.419 56.100 0.021 0.000 0.960 269 R CB -0.555 29.810 30.300 0.108 0.000 0.856 269 R HN 0.422 nan 8.270 nan 0.000 0.436 270 A N 1.195 124.040 122.820 0.041 0.000 1.883 270 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 270 A C 2.054 179.643 177.584 0.008 0.000 1.186 270 A CA 1.462 53.544 52.037 0.074 0.000 0.624 270 A CB -0.740 18.228 19.000 -0.054 0.000 0.822 270 A HN 0.399 nan 8.150 nan 0.000 0.444 271 L N 0.410 121.614 121.223 -0.032 0.000 2.012 271 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 271 L C 2.645 179.399 176.870 -0.195 0.000 1.073 271 L CA 3.083 57.875 54.840 -0.080 0.000 0.748 271 L CB -0.806 41.191 42.059 -0.103 0.000 0.891 271 L HN 0.570 nan 8.230 nan 0.000 0.431 272 T N -4.479 109.860 114.554 -0.358 0.000 3.067 272 T HA -0.003 4.347 4.350 -0.000 0.000 0.257 272 T C 1.558 176.083 174.700 -0.292 0.000 1.105 272 T CA 0.658 62.534 62.100 -0.373 0.000 1.104 272 T CB -0.028 68.496 68.868 -0.574 0.000 0.925 272 T HN 0.485 nan 8.240 nan 0.000 0.498 273 Q N -1.051 118.547 119.800 -0.337 0.000 2.391 273 Q HA 0.214 4.554 4.340 -0.000 0.000 0.243 273 Q C 0.804 176.507 176.000 -0.495 0.000 0.874 273 Q CA 0.466 55.969 55.803 -0.500 0.000 0.950 273 Q CB 0.456 28.698 28.738 -0.826 0.000 1.103 273 Q HN 0.597 nan 8.270 nan 0.000 0.544 274 Y N -0.003 120.253 120.300 -0.073 0.000 2.467 274 Y HA 0.293 4.843 4.550 -0.000 0.000 0.259 274 Y C 0.950 176.821 175.900 -0.048 0.000 1.084 274 Y CA -0.308 57.756 58.100 -0.060 0.000 1.275 274 Y CB 0.779 39.196 38.460 -0.071 0.000 1.208 274 Y HN -0.112 nan 8.280 nan 0.000 0.511 275 L N 0.969 122.248 121.223 0.093 0.000 2.439 275 L HA 0.398 4.738 4.340 -0.000 0.000 0.261 275 L C 0.641 177.536 176.870 0.041 0.000 1.153 275 L CA -0.224 54.656 54.840 0.066 0.000 0.808 275 L CB 1.018 43.115 42.059 0.063 0.000 1.126 275 L HN 0.124 nan 8.230 nan 0.000 0.460 276 T N -2.386 112.195 114.554 0.045 0.000 2.864 276 T HA 0.421 4.771 4.350 -0.000 0.000 0.289 276 T C -2.324 172.401 174.700 0.042 0.000 1.082 276 T CA -1.816 60.304 62.100 0.033 0.000 1.009 276 T CB 1.858 70.744 68.868 0.030 0.000 1.234 276 T HN 0.214 nan 8.240 nan 0.000 0.526 277 P HA -0.005 nan 4.420 nan 0.000 0.219 277 P C 1.154 178.487 177.300 0.055 0.000 1.146 277 P CA 1.274 64.401 63.100 0.045 0.000 0.808 277 P CB -0.160 31.559 31.700 0.031 0.000 0.779 278 T N -5.915 108.667 114.554 0.048 0.000 3.174 278 T HA 0.267 4.617 4.350 -0.000 0.000 0.269 278 T C 0.533 175.268 174.700 0.058 0.000 1.017 278 T CA -0.395 61.735 62.100 0.049 0.000 0.899 278 T CB -0.683 68.205 68.868 0.034 0.000 1.077 278 T HN -0.202 nan 8.240 nan 0.000 0.552 279 S N 3.845 119.587 115.700 0.070 0.000 2.558 279 S HA 0.313 4.783 4.470 -0.000 0.000 0.288 279 S C 0.568 175.238 174.600 0.116 0.000 1.318 279 S CA -0.476 57.772 58.200 0.080 0.000 1.056 279 S CB 0.157 63.410 63.200 0.088 0.000 0.853 279 S HN 0.889 nan 8.310 nan 0.000 0.505 280 N N 0.607 119.376 118.700 0.116 0.000 2.592 280 N HA 0.402 5.142 4.740 -0.000 0.000 0.292 280 N C 0.339 176.032 175.510 0.306 0.000 1.260 280 N CA -0.937 52.216 53.050 0.172 0.000 0.910 280 N CB -0.221 38.312 38.487 0.078 0.000 1.257 280 N HN 0.269 nan 8.380 nan 0.000 0.569 281 F N -0.395 119.589 119.950 0.058 0.000 2.126 281 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 281 F C 2.690 178.453 175.800 -0.062 0.000 1.096 281 F CA 1.295 59.324 58.000 0.048 0.000 1.255 281 F CB -1.237 37.797 39.000 0.058 0.000 0.997 281 F HN 0.635 nan 8.300 nan 0.000 0.479 282 S N -0.610 115.150 115.700 0.099 0.000 2.383 282 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 282 S C 1.946 176.493 174.600 -0.089 0.000 1.026 282 S CA 1.281 59.450 58.200 -0.051 0.000 0.981 282 S CB -0.206 62.953 63.200 -0.069 0.000 0.818 282 S HN 0.497 nan 8.310 nan 0.000 0.472 283 Q N -0.026 119.756 119.800 -0.030 0.000 2.119 283 Q HA -0.009 4.331 4.340 -0.000 0.000 0.201 283 Q C 2.157 178.102 176.000 -0.091 0.000 0.972 283 Q CA 1.359 57.131 55.803 -0.053 0.000 0.847 283 Q CB -0.293 28.444 28.738 -0.002 0.000 0.903 283 Q HN 0.518 nan 8.270 nan 0.000 0.433 284 L N 1.098 122.290 121.223 -0.051 0.000 2.042 284 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 284 L C 2.320 178.978 176.870 -0.353 0.000 1.076 284 L CA 1.863 56.648 54.840 -0.091 0.000 0.749 284 L CB -0.420 41.663 42.059 0.039 0.000 0.893 284 L HN 0.080 nan 8.230 nan 0.000 0.432 285 R N -0.424 119.728 120.500 -0.580 0.000 2.081 285 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 285 R C 2.119 178.073 176.300 -0.577 0.000 1.131 285 R CA 1.493 56.959 56.100 -1.058 0.000 0.960 285 R CB -0.469 29.247 30.300 -0.973 0.000 0.856 285 R HN 0.490 nan 8.270 nan 0.000 0.436 286 A N 0.693 123.295 122.820 -0.363 0.000 1.933 286 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 286 A C 2.344 179.740 177.584 -0.313 0.000 1.175 286 A CA 1.567 53.434 52.037 -0.283 0.000 0.628 286 A CB -0.638 18.234 19.000 -0.214 0.000 0.814 286 A HN 0.572 nan 8.150 nan 0.000 0.444 287 A N -0.134 122.513 122.820 -0.289 0.000 1.898 287 A HA 0.216 4.536 4.320 -0.000 0.000 0.216 287 A C 2.496 179.923 177.584 -0.262 0.000 1.181 287 A CA 1.893 53.765 52.037 -0.275 0.000 0.620 287 A CB -0.979 17.961 19.000 -0.100 0.000 0.819 287 A HN 1.012 nan 8.150 nan 0.000 0.442 288 A N -0.611 122.027 122.820 -0.302 0.000 1.933 288 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 288 A C 2.205 179.675 177.584 -0.190 0.000 1.175 288 A CA 1.743 53.601 52.037 -0.299 0.000 0.628 288 A CB -0.813 17.974 19.000 -0.355 0.000 0.814 288 A HN 0.365 nan 8.150 nan 0.000 0.444 289 V N -0.237 119.548 119.914 -0.215 0.000 2.358 289 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 289 V C 2.719 178.732 176.094 -0.136 0.000 1.047 289 V CA 2.268 64.485 62.300 -0.139 0.000 1.035 289 V CB -0.640 31.090 31.823 -0.154 0.000 0.658 289 V HN 0.711 nan 8.190 nan 0.000 0.452 290 Q N 0.534 120.190 119.800 -0.240 0.000 2.124 290 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 290 Q C 2.290 178.207 176.000 -0.138 0.000 0.977 290 Q CA 2.282 57.913 55.803 -0.287 0.000 0.850 290 Q CB -0.415 27.940 28.738 -0.638 0.000 0.901 290 Q HN 0.625 nan 8.270 nan 0.000 0.429 291 S N 0.252 115.912 115.700 -0.067 0.000 2.356 291 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 291 S C 1.984 176.623 174.600 0.066 0.000 1.032 291 S CA 1.079 59.342 58.200 0.104 0.000 1.005 291 S CB -0.726 62.543 63.200 0.114 0.000 0.867 291 S HN 0.605 nan 8.310 nan 0.000 0.449 292 A N 1.407 124.273 122.820 0.077 0.000 1.933 292 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 292 A C 2.327 179.998 177.584 0.144 0.000 1.175 292 A CA 2.025 54.180 52.037 0.197 0.000 0.628 292 A CB -1.363 17.750 19.000 0.188 0.000 0.814 292 A HN 0.473 nan 8.150 nan 0.000 0.444 293 T N 0.368 114.955 114.554 0.054 0.000 2.684 293 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 293 T C 1.540 176.244 174.700 0.006 0.000 1.036 293 T CA 1.628 63.745 62.100 0.029 0.000 1.148 293 T CB -0.479 68.382 68.868 -0.013 0.000 0.863 293 T HN 0.485 nan 8.240 nan 0.000 0.436 294 D N 1.095 121.494 120.400 -0.001 0.000 2.116 294 D HA -0.050 4.590 4.640 -0.000 0.000 0.193 294 D C 2.057 178.299 176.300 -0.098 0.000 0.998 294 D CA 0.968 54.961 54.000 -0.013 0.000 0.836 294 D CB -0.355 40.471 40.800 0.043 0.000 0.951 294 D HN 0.333 nan 8.370 nan 0.000 0.449 295 L N -1.473 119.629 121.223 -0.202 0.000 2.209 295 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 295 L C 1.218 177.664 176.870 -0.706 0.000 1.094 295 L CA 0.756 55.273 54.840 -0.538 0.000 0.790 295 L CB 0.021 41.542 42.059 -0.897 0.000 0.932 295 L HN 0.059 nan 8.230 nan 0.000 0.447 296 Y N -0.857 119.460 120.300 0.029 0.000 2.610 296 Y HA 0.480 5.029 4.550 -0.000 0.000 0.254 296 Y C 0.891 176.800 175.900 0.014 0.000 1.110 296 Y CA -0.194 57.919 58.100 0.022 0.000 1.238 296 Y CB 0.727 39.201 38.460 0.023 0.000 1.322 296 Y HN 0.033 nan 8.280 nan 0.000 0.547 297 G N 0.593 109.455 108.800 0.103 0.000 2.788 297 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.686 297 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.686 297 G C 0.662 175.603 174.900 0.068 0.000 1.147 297 G CA -0.151 44.991 45.100 0.070 0.000 0.755 297 G HN 0.411 nan 8.290 nan 0.000 0.634 298 S N -0.579 115.143 115.700 0.036 0.000 2.442 298 S HA -0.065 4.405 4.470 -0.000 0.000 0.236 298 S C 2.004 176.620 174.600 0.025 0.000 1.007 298 S CA 2.273 60.488 58.200 0.024 0.000 0.965 298 S CB -0.186 63.018 63.200 0.006 0.000 0.773 298 S HN 2.254 nan 8.310 nan 0.000 0.504 299 T N 0.274 114.845 114.554 0.029 0.000 3.186 299 T HA 0.347 4.697 4.350 -0.000 0.000 0.257 299 T C 0.524 175.242 174.700 0.030 0.000 1.029 299 T CA -0.064 62.050 62.100 0.023 0.000 0.916 299 T CB -0.370 68.508 68.868 0.018 0.000 1.041 299 T HN 0.473 nan 8.240 nan 0.000 0.562 300 S N 0.560 116.288 115.700 0.046 0.000 2.603 300 S HA 0.237 4.707 4.470 -0.000 0.000 0.268 300 S C 1.278 175.887 174.600 0.015 0.000 1.317 300 S CA -0.569 57.658 58.200 0.045 0.000 1.012 300 S CB 1.567 64.826 63.200 0.098 0.000 0.926 300 S HN 0.234 nan 8.310 nan 0.000 0.539 301 Q N 0.916 120.709 119.800 -0.011 0.000 2.124 301 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 301 Q C 1.599 177.573 176.000 -0.043 0.000 0.977 301 Q CA 2.122 57.907 55.803 -0.029 0.000 0.850 301 Q CB -0.594 28.114 28.738 -0.050 0.000 0.901 301 Q HN 0.879 nan 8.270 nan 0.000 0.429 302 E N -0.781 119.372 120.200 -0.078 0.000 2.058 302 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 302 E C 1.981 178.584 176.600 0.005 0.000 0.997 302 E CA 1.590 57.929 56.400 -0.102 0.000 0.801 302 E CB -0.374 29.148 29.700 -0.298 0.000 0.746 302 E HN 0.201 nan 8.360 nan 0.000 0.450 303 V N 0.893 120.834 119.914 0.045 0.000 2.343 303 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 303 V C 2.185 178.300 176.094 0.035 0.000 1.051 303 V CA 1.831 64.162 62.300 0.052 0.000 1.036 303 V CB -0.850 31.002 31.823 0.049 0.000 0.654 303 V HN 0.375 nan 8.190 nan 0.000 0.451 304 A N -0.401 122.431 122.820 0.021 0.000 1.877 304 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 304 A C 2.489 180.089 177.584 0.025 0.000 1.186 304 A CA 2.315 54.362 52.037 0.018 0.000 0.620 304 A CB -0.733 18.271 19.000 0.007 0.000 0.822 304 A HN 0.518 nan 8.150 nan 0.000 0.443 305 S N -0.399 115.309 115.700 0.013 0.000 2.368 305 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 305 S C 1.885 176.518 174.600 0.055 0.000 1.030 305 S CA 1.373 59.580 58.200 0.013 0.000 0.999 305 S CB -0.523 62.664 63.200 -0.021 0.000 0.844 305 S HN 0.340 nan 8.310 nan 0.000 0.459 306 V N 1.909 121.876 119.914 0.089 0.000 2.332 306 V HA -0.241 3.878 4.120 -0.000 0.000 0.248 306 V C 2.327 178.572 176.094 0.250 0.000 1.055 306 V CA 1.747 64.159 62.300 0.186 0.000 1.038 306 V CB -0.564 31.356 31.823 0.162 0.000 0.651 306 V HN 0.416 nan 8.190 nan 0.000 0.450 307 K N -0.693 119.791 120.400 0.140 0.000 2.026 307 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 307 K C 2.393 179.076 176.600 0.138 0.000 1.048 307 K CA 1.418 57.779 56.287 0.124 0.000 0.929 307 K CB -0.239 32.295 32.500 0.056 0.000 0.713 307 K HN 0.405 nan 8.250 nan 0.000 0.439 308 Q N 0.067 119.924 119.800 0.094 0.000 2.061 308 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 308 Q C 2.226 178.275 176.000 0.083 0.000 0.984 308 Q CA 1.774 57.623 55.803 0.076 0.000 0.846 308 Q CB -0.433 28.331 28.738 0.044 0.000 0.902 308 Q HN 0.346 nan 8.270 nan 0.000 0.421 309 A N 0.138 122.993 122.820 0.058 0.000 1.908 309 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 309 A C 1.952 179.495 177.584 -0.069 0.000 1.181 309 A CA 1.337 53.353 52.037 -0.036 0.000 0.627 309 A CB -0.839 18.088 19.000 -0.122 0.000 0.818 309 A HN 0.288 nan 8.150 nan 0.000 0.445 310 F N 0.333 120.299 119.950 0.027 0.000 2.206 310 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 310 F C 2.062 177.868 175.800 0.009 0.000 1.090 310 F CA 1.436 59.440 58.000 0.008 0.000 1.323 310 F CB -0.227 38.762 39.000 -0.018 0.000 1.028 310 F HN 0.178 nan 8.300 nan 0.000 0.492 311 D N 0.208 120.720 120.400 0.188 0.000 2.144 311 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 311 D C 2.350 178.732 176.300 0.136 0.000 0.984 311 D CA 1.346 55.423 54.000 0.128 0.000 0.834 311 D CB -0.589 40.273 40.800 0.104 0.000 0.955 311 D HN 0.219 nan 8.370 nan 0.000 0.465 312 A N 0.542 123.453 122.820 0.151 0.000 1.978 312 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 312 A C 2.189 179.967 177.584 0.325 0.000 1.170 312 A CA 1.868 54.048 52.037 0.238 0.000 0.636 312 A CB -0.461 18.691 19.000 0.253 0.000 0.810 312 A HN 0.267 nan 8.150 nan 0.000 0.448 313 V N -4.333 115.674 119.914 0.154 0.000 3.542 313 V HA 0.561 4.681 4.120 -0.000 0.000 0.296 313 V C 1.184 177.050 176.094 -0.380 0.000 1.364 313 V CA 0.573 62.884 62.300 0.019 0.000 1.118 313 V CB -0.781 31.062 31.823 0.034 0.000 0.972 313 V HN 1.521 nan 8.190 nan 0.000 0.430 314 G N 0.272 108.937 108.800 -0.224 0.000 2.147 314 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 314 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 314 G C -0.035 174.794 174.900 -0.119 0.000 1.005 314 G CA 0.107 45.069 45.100 -0.229 0.000 0.713 314 G HN 0.880 nan 8.290 nan 0.000 0.515 315 V N 0.372 120.259 119.914 -0.045 0.000 2.348 315 V HA 0.573 4.693 4.120 -0.000 0.000 0.270 315 V C 0.546 176.608 176.094 -0.052 0.000 1.037 315 V CA -0.224 62.018 62.300 -0.096 0.000 0.872 315 V CB 1.367 33.270 31.823 0.132 0.000 1.002 315 V HN 0.353 nan 8.190 nan 0.000 0.464 316 K N 0.000 120.321 120.400 -0.132 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.236 56.287 -0.086 0.000 0.838 316 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543