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 1sjc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLSGVELRR VQMPLVAPFR TSFGTQSVRE LLLLRAVTPA GEGWGECVTM DATA SEQUENCE AGPLYSSEYN DGAEHVLRHY LIPALLAAED ITAAKVTPLL AKFKGHRMAK DATA SEQUENCE GALEMAVLDA ELRAHERSFA AELGSVRDSV PCGVSVGIMD TIPQLLDVVG DATA SEQUENCE GYLDEGYVRI KLKIEPGWDV EPVRAVRERF GDDVLLQVDA NTAYTLGDAP DATA SEQUENCE QLARLDPFGL LLIEQPLEEE DVLGHAELAR RIQTPICLDE SIVSARAAAD DATA SEQUENCE AIKLGAVQIV NIKPGRVGGY LEARRVHDVC AAHGIPVWCG GMIETGLGRA DATA SEQUENCE ANVALASLPN FTLPGDTSAS DRFYKTDITE PFVLSGGHLP VPTGPGLGVA DATA SEQUENCE PIPELLDEVT TAKVWIGS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 K N 2.153 122.564 120.400 0.019 0.000 2.670 2 K HA 0.388 4.709 4.320 0.001 0.000 0.274 2 K C -1.745 174.863 176.600 0.013 0.000 1.068 2 K CA -0.372 55.923 56.287 0.014 0.000 0.967 2 K CB 2.398 34.906 32.500 0.013 0.000 1.297 2 K HN 0.299 nan 8.250 nan 0.000 0.477 3 L N 3.340 124.565 121.223 0.004 0.000 2.776 3 L HA -0.091 4.249 4.340 0.001 0.000 0.283 3 L C 0.860 177.733 176.870 0.005 0.000 1.194 3 L CA 1.225 56.062 54.840 -0.006 0.000 0.947 3 L CB 0.399 42.439 42.059 -0.032 0.000 1.255 3 L HN 0.645 nan 8.230 nan 0.000 0.481 4 S N 2.578 118.301 115.700 0.039 0.000 2.404 4 S HA 0.496 4.967 4.470 0.001 0.000 0.223 4 S C 0.687 175.345 174.600 0.097 0.000 1.040 4 S CA 0.376 58.639 58.200 0.105 0.000 0.957 4 S CB 0.130 63.428 63.200 0.162 0.000 0.826 4 S HN 1.049 nan 8.310 nan 0.000 0.491 5 G N -0.079 108.702 108.800 -0.032 0.000 2.322 5 G HA2 0.456 4.416 3.960 0.001 0.000 0.295 5 G HA3 0.456 4.416 3.960 0.001 0.000 0.295 5 G C -2.141 172.403 174.900 -0.592 0.000 1.369 5 G CA -0.641 44.118 45.100 -0.569 0.000 0.821 5 G HN 0.148 nan 8.290 nan 0.000 0.536 6 V N 0.041 119.411 119.914 -0.906 0.000 2.760 6 V HA 0.631 4.751 4.120 0.001 0.000 0.309 6 V C -0.433 175.410 176.094 -0.419 0.000 1.077 6 V CA -0.746 61.276 62.300 -0.464 0.000 0.910 6 V CB 1.914 33.556 31.823 -0.303 0.000 1.008 6 V HN 0.905 nan 8.190 nan 0.000 0.424 7 E N 3.709 123.861 120.200 -0.080 0.000 2.156 7 E HA 0.599 4.949 4.350 0.001 0.000 0.279 7 E C -1.538 175.045 176.600 -0.029 0.000 0.965 7 E CA -0.573 55.862 56.400 0.058 0.000 0.789 7 E CB 1.323 31.119 29.700 0.160 0.000 1.098 7 E HN 0.593 nan 8.360 nan 0.000 0.397 8 L N 4.882 126.092 121.223 -0.021 0.000 2.287 8 L HA 0.542 4.882 4.340 0.001 0.000 0.287 8 L C 0.225 177.114 176.870 0.031 0.000 1.022 8 L CA -0.535 54.296 54.840 -0.014 0.000 0.814 8 L CB 1.436 43.461 42.059 -0.057 0.000 1.217 8 L HN 0.455 nan 8.230 nan 0.000 0.420 9 R N 2.299 122.836 120.500 0.061 0.000 2.803 9 R HA 0.613 4.954 4.340 0.001 0.000 0.276 9 R C -0.951 175.388 176.300 0.064 0.000 0.978 9 R CA -0.894 55.253 56.100 0.079 0.000 0.939 9 R CB 2.238 32.618 30.300 0.133 0.000 1.179 9 R HN 0.528 nan 8.270 nan 0.000 0.472 10 R N 1.486 122.018 120.500 0.054 0.000 2.387 10 R HA 0.489 4.829 4.340 0.001 0.000 0.314 10 R C -1.152 175.172 176.300 0.039 0.000 0.958 10 R CA -0.657 55.470 56.100 0.045 0.000 0.846 10 R CB 2.005 32.329 30.300 0.041 0.000 1.147 10 R HN 0.211 nan 8.270 nan 0.000 0.447 11 V N 2.613 122.545 119.914 0.030 0.000 2.823 11 V HA 0.381 4.502 4.120 0.001 0.000 0.312 11 V C -0.724 175.374 176.094 0.007 0.000 1.072 11 V CA -0.809 61.496 62.300 0.009 0.000 0.937 11 V CB 2.098 33.914 31.823 -0.011 0.000 1.013 11 V HN 0.703 nan 8.190 nan 0.000 0.430 12 Q N 3.729 123.529 119.800 -0.000 0.000 2.275 12 Q HA 0.721 5.061 4.340 0.001 0.000 0.266 12 Q C -1.666 174.337 176.000 0.004 0.000 1.002 12 Q CA -0.459 55.353 55.803 0.015 0.000 0.761 12 Q CB 1.842 30.599 28.738 0.031 0.000 1.255 12 Q HN 0.788 nan 8.270 nan 0.000 0.446 13 M N 5.173 124.784 119.600 0.018 0.000 2.321 13 M HA 0.524 5.005 4.480 0.001 0.000 0.315 13 M C -2.422 173.991 176.300 0.189 0.000 1.052 13 M CA -2.037 53.285 55.300 0.037 0.000 0.936 13 M CB 2.281 34.760 32.600 -0.201 0.000 1.639 13 M HN 0.413 nan 8.290 nan 0.000 0.433 14 P HA 0.301 nan 4.420 nan 0.000 0.279 14 P C -1.108 176.348 177.300 0.261 0.000 1.239 14 P CA -0.238 62.971 63.100 0.182 0.000 0.789 14 P CB 0.524 32.301 31.700 0.129 0.000 0.933 15 L N 2.980 124.314 121.223 0.184 0.000 2.305 15 L HA 0.147 4.487 4.340 0.001 0.000 0.281 15 L C 1.982 178.917 176.870 0.110 0.000 1.085 15 L CA -0.695 54.226 54.840 0.135 0.000 0.813 15 L CB 1.155 43.295 42.059 0.135 0.000 1.157 15 L HN 0.245 nan 8.230 nan 0.000 0.436 16 V N 0.641 120.604 119.914 0.081 0.000 2.546 16 V HA -0.067 4.053 4.120 0.001 0.000 0.254 16 V C 0.780 176.904 176.094 0.050 0.000 1.076 16 V CA 1.375 63.711 62.300 0.059 0.000 1.087 16 V CB -0.893 30.950 31.823 0.032 0.000 0.674 16 V HN 0.793 nan 8.190 nan 0.000 0.470 17 A N -0.253 122.606 122.820 0.065 0.000 2.517 17 A HA 0.777 5.098 4.320 0.001 0.000 0.297 17 A C -3.175 174.487 177.584 0.129 0.000 1.050 17 A CA -1.549 50.533 52.037 0.075 0.000 0.694 17 A CB 1.119 20.152 19.000 0.056 0.000 1.277 17 A HN 0.195 nan 8.150 nan 0.000 0.400 18 P HA 0.267 nan 4.420 nan 0.000 0.266 18 P C -0.916 176.508 177.300 0.206 0.000 1.195 18 P CA 0.458 63.637 63.100 0.130 0.000 0.768 18 P CB 0.130 31.868 31.700 0.063 0.000 0.838 19 F N 3.318 123.290 119.950 0.037 0.000 2.449 19 F HA 0.472 5.000 4.527 0.001 0.000 0.342 19 F C 0.341 176.121 175.800 -0.034 0.000 1.127 19 F CA -0.945 57.076 58.000 0.036 0.000 0.975 19 F CB 1.268 40.337 39.000 0.115 0.000 1.146 19 F HN 0.127 nan 8.300 nan 0.000 0.444 20 R N 4.582 124.708 120.500 -0.624 0.000 2.494 20 R HA 0.601 4.942 4.340 0.001 0.000 0.305 20 R C -1.083 174.740 176.300 -0.794 0.000 0.959 20 R CA -0.287 55.463 56.100 -0.584 0.000 0.864 20 R CB 1.722 31.807 30.300 -0.360 0.000 1.159 20 R HN 0.826 nan 8.270 nan 0.000 0.446 21 T N -0.717 113.413 114.554 -0.707 0.000 2.773 21 T HA 0.180 4.531 4.350 0.001 0.000 0.278 21 T C 1.146 175.537 174.700 -0.516 0.000 1.011 21 T CA -0.178 61.509 62.100 -0.690 0.000 1.014 21 T CB 1.227 69.473 68.868 -1.036 0.000 1.293 21 T HN 0.530 nan 8.240 nan 0.000 0.554 22 S N 0.127 115.588 115.700 -0.399 0.000 2.442 22 S HA -0.074 4.397 4.470 0.001 0.000 0.236 22 S C 1.516 176.041 174.600 -0.125 0.000 1.007 22 S CA 0.913 59.002 58.200 -0.186 0.000 0.965 22 S CB -1.160 62.021 63.200 -0.031 0.000 0.773 22 S HN 0.743 nan 8.310 nan 0.000 0.504 23 F N 0.509 120.447 119.950 -0.019 0.000 2.754 23 F HA 0.685 5.212 4.527 0.001 0.000 0.297 23 F C 1.095 176.880 175.800 -0.025 0.000 1.122 23 F CA -0.349 57.646 58.000 -0.008 0.000 1.400 23 F CB -0.486 38.533 39.000 0.031 0.000 1.117 23 F HN 0.450 nan 8.300 nan 0.000 0.587 24 G N -0.371 108.346 108.800 -0.139 0.000 2.341 24 G HA2 0.360 4.320 3.960 0.001 0.000 0.293 24 G HA3 0.360 4.320 3.960 0.001 0.000 0.293 24 G C -1.553 173.257 174.900 -0.150 0.000 1.298 24 G CA -0.698 44.359 45.100 -0.071 0.000 0.868 24 G HN 0.025 nan 8.290 nan 0.000 0.540 25 T N 0.433 114.938 114.554 -0.082 0.000 2.823 25 T HA 0.685 5.036 4.350 0.001 0.000 0.279 25 T C -0.330 174.370 174.700 -0.001 0.000 0.998 25 T CA -0.286 61.768 62.100 -0.077 0.000 0.994 25 T CB 1.818 70.641 68.868 -0.075 0.000 0.960 25 T HN 0.610 nan 8.240 nan 0.000 0.448 26 Q N 1.041 120.863 119.800 0.036 0.000 2.292 26 Q HA 0.483 4.824 4.340 0.001 0.000 0.270 26 Q C 0.243 176.310 176.000 0.110 0.000 1.024 26 Q CA -0.400 55.459 55.803 0.093 0.000 0.768 26 Q CB 1.627 30.453 28.738 0.146 0.000 1.250 26 Q HN 0.693 nan 8.270 nan 0.000 0.447 27 S N 2.530 118.283 115.700 0.089 0.000 2.506 27 S HA 0.297 4.767 4.470 0.001 0.000 0.219 27 S C -0.164 174.498 174.600 0.102 0.000 1.031 27 S CA 0.032 58.287 58.200 0.091 0.000 0.911 27 S CB 0.779 64.018 63.200 0.065 0.000 0.812 27 S HN 0.402 nan 8.310 nan 0.000 0.497 28 V N 2.086 122.061 119.914 0.100 0.000 2.841 28 V HA 0.582 4.703 4.120 0.001 0.000 0.310 28 V C -0.749 175.412 176.094 0.112 0.000 1.090 28 V CA -0.994 61.373 62.300 0.111 0.000 0.930 28 V CB 2.021 33.897 31.823 0.088 0.000 1.014 28 V HN 0.094 nan 8.190 nan 0.000 0.425 29 R N 2.667 123.252 120.500 0.142 0.000 2.255 29 R HA 0.487 4.828 4.340 0.001 0.000 0.326 29 R C -0.647 175.705 176.300 0.086 0.000 0.986 29 R CA -0.324 55.849 56.100 0.122 0.000 0.847 29 R CB 1.345 31.764 30.300 0.199 0.000 1.111 29 R HN 0.772 nan 8.270 nan 0.000 0.452 30 E N 4.715 124.957 120.200 0.070 0.000 2.133 30 E HA 0.379 4.729 4.350 0.001 0.000 0.274 30 E C -0.527 176.104 176.600 0.051 0.000 0.930 30 E CA -0.458 55.977 56.400 0.058 0.000 0.770 30 E CB 1.623 31.363 29.700 0.066 0.000 1.104 30 E HN 0.348 nan 8.360 nan 0.000 0.403 31 L N 2.425 123.670 121.223 0.037 0.000 2.279 31 L HA 0.603 4.944 4.340 0.001 0.000 0.262 31 L C -0.690 176.204 176.870 0.040 0.000 1.019 31 L CA -1.050 53.809 54.840 0.033 0.000 0.823 31 L CB 1.350 43.417 42.059 0.013 0.000 1.358 31 L HN 0.334 nan 8.230 nan 0.000 0.432 32 L N 2.413 123.662 121.223 0.044 0.000 2.343 32 L HA 0.577 4.918 4.340 0.001 0.000 0.278 32 L C -1.153 175.759 176.870 0.070 0.000 0.996 32 L CA -0.372 54.498 54.840 0.050 0.000 0.831 32 L CB 1.646 43.729 42.059 0.039 0.000 1.232 32 L HN 0.442 nan 8.230 nan 0.000 0.413 33 L N 5.265 126.547 121.223 0.098 0.000 2.342 33 L HA 0.634 4.974 4.340 0.001 0.000 0.271 33 L C -0.859 176.105 176.870 0.157 0.000 1.008 33 L CA -0.877 54.065 54.840 0.170 0.000 0.818 33 L CB 2.189 44.408 42.059 0.266 0.000 1.296 33 L HN 0.482 nan 8.230 nan 0.000 0.427 34 L N 1.745 123.063 121.223 0.157 0.000 2.385 34 L HA 0.635 4.976 4.340 0.001 0.000 0.273 34 L C -0.472 176.300 176.870 -0.163 0.000 0.990 34 L CA -0.690 54.157 54.840 0.011 0.000 0.821 34 L CB 2.053 44.098 42.059 -0.024 0.000 1.279 34 L HN 0.548 nan 8.230 nan 0.000 0.412 35 R N 2.438 122.719 120.500 -0.365 0.000 2.275 35 R HA 0.703 5.044 4.340 0.001 0.000 0.326 35 R C -0.611 175.491 176.300 -0.330 0.000 0.973 35 R CA -0.293 55.374 56.100 -0.720 0.000 0.854 35 R CB 1.378 31.120 30.300 -0.929 0.000 1.156 35 R HN 0.880 nan 8.270 nan 0.000 0.487 36 A N 3.960 126.621 122.820 -0.266 0.000 2.328 36 A HA 0.420 4.740 4.320 0.001 0.000 0.284 36 A C -0.492 177.046 177.584 -0.076 0.000 1.160 36 A CA -0.483 51.477 52.037 -0.129 0.000 0.818 36 A CB 1.126 20.078 19.000 -0.081 0.000 1.087 36 A HN 0.492 nan 8.150 nan 0.000 0.504 37 V N 3.178 123.105 119.914 0.023 0.000 2.370 37 V HA 0.641 4.761 4.120 0.001 0.000 0.283 37 V C 0.490 176.625 176.094 0.068 0.000 1.023 37 V CA 0.135 62.488 62.300 0.088 0.000 0.857 37 V CB 1.307 33.297 31.823 0.278 0.000 0.985 37 V HN 1.132 nan 8.190 nan 0.000 0.443 38 T N 2.531 117.108 114.554 0.038 0.000 2.906 38 T HA 0.519 4.869 4.350 0.001 0.000 0.295 38 T C -2.301 172.414 174.700 0.025 0.000 1.075 38 T CA -2.102 60.017 62.100 0.031 0.000 1.005 38 T CB 2.436 71.318 68.868 0.023 0.000 1.136 38 T HN 0.301 nan 8.240 nan 0.000 0.498 39 P HA 0.052 nan 4.420 nan 0.000 0.221 39 P C 1.184 178.487 177.300 0.005 0.000 1.145 39 P CA 1.007 64.114 63.100 0.012 0.000 0.795 39 P CB -0.193 31.513 31.700 0.011 0.000 0.775 40 A N -1.452 121.373 122.820 0.007 0.000 2.275 40 A HA 0.525 4.846 4.320 0.001 0.000 0.212 40 A C 1.066 178.654 177.584 0.007 0.000 1.201 40 A CA 0.824 52.861 52.037 0.001 0.000 0.843 40 A CB -0.423 18.577 19.000 -0.001 0.000 0.873 40 A HN 0.329 nan 8.150 nan 0.000 0.492 41 G N -0.460 108.347 108.800 0.011 0.000 2.353 41 G HA2 0.276 4.236 3.960 0.001 0.000 0.424 41 G HA3 0.276 4.236 3.960 0.001 0.000 0.424 41 G C -0.959 173.946 174.900 0.008 0.000 1.320 41 G CA -0.388 44.721 45.100 0.014 0.000 0.995 41 G HN 0.571 nan 8.290 nan 0.000 0.580 42 E N -0.840 119.359 120.200 -0.002 0.000 2.250 42 E HA 0.726 5.076 4.350 0.001 0.000 0.265 42 E C 0.347 176.920 176.600 -0.043 0.000 1.033 42 E CA -0.611 55.752 56.400 -0.061 0.000 0.888 42 E CB 2.015 31.633 29.700 -0.137 0.000 1.151 42 E HN 1.273 nan 8.360 nan 0.000 0.412 43 G N 0.443 109.159 108.800 -0.139 0.000 2.659 43 G HA2 0.477 4.437 3.960 0.001 0.000 0.296 43 G HA3 0.477 4.437 3.960 0.001 0.000 0.296 43 G C -2.077 172.712 174.900 -0.185 0.000 1.369 43 G CA -1.003 44.078 45.100 -0.032 0.000 0.937 43 G HN 0.444 nan 8.290 nan 0.000 0.485 44 W N 0.224 121.557 121.300 0.056 0.000 2.587 44 W HA 0.637 5.297 4.660 0.001 0.000 0.324 44 W C 0.366 176.906 176.519 0.035 0.000 1.040 44 W CA -0.478 56.888 57.345 0.034 0.000 1.222 44 W CB 2.837 32.301 29.460 0.007 0.000 1.381 44 W HN 0.793 nan 8.180 nan 0.000 0.483 45 G N 1.634 110.599 108.800 0.276 0.000 2.482 45 G HA2 0.597 4.558 3.960 0.001 0.000 0.317 45 G HA3 0.597 4.558 3.960 0.001 0.000 0.317 45 G C -1.817 173.201 174.900 0.196 0.000 1.241 45 G CA -0.646 44.574 45.100 0.200 0.000 0.967 45 G HN 0.388 nan 8.290 nan 0.000 0.482 46 E N 0.187 120.480 120.200 0.155 0.000 2.210 46 E HA 0.426 4.777 4.350 0.001 0.000 0.266 46 E C -1.002 175.656 176.600 0.096 0.000 0.883 46 E CA -0.654 55.816 56.400 0.116 0.000 0.761 46 E CB 2.041 31.790 29.700 0.083 0.000 1.156 46 E HN 0.492 nan 8.360 nan 0.000 0.412 47 C N 4.418 123.761 119.300 0.072 0.000 2.350 47 C HA 0.336 4.796 4.460 0.001 0.000 0.348 47 C C 1.516 176.527 174.990 0.034 0.000 1.260 47 C CA -0.471 58.580 59.018 0.054 0.000 1.966 47 C CB 0.061 27.829 27.740 0.047 0.000 2.380 47 C HN 0.726 nan 8.230 nan 0.000 0.535 48 V N 3.379 123.304 119.914 0.018 0.000 3.623 48 V HA 0.159 4.280 4.120 0.001 0.000 0.271 48 V C 1.099 177.182 176.094 -0.017 0.000 1.248 48 V CA 0.779 63.069 62.300 -0.017 0.000 1.156 48 V CB -1.817 29.971 31.823 -0.059 0.000 0.870 48 V HN 0.966 nan 8.190 nan 0.000 0.453 49 T N -0.932 113.634 114.554 0.020 0.000 2.802 49 T HA 0.517 4.868 4.350 0.001 0.000 0.305 49 T C -0.167 174.567 174.700 0.056 0.000 1.053 49 T CA -0.061 62.068 62.100 0.049 0.000 1.058 49 T CB 1.250 70.159 68.868 0.069 0.000 0.988 49 T HN 0.371 nan 8.240 nan 0.000 0.539 50 M N -0.011 119.644 119.600 0.092 0.000 2.792 50 M HA 0.596 5.077 4.480 0.001 0.000 0.290 50 M C 1.965 178.354 176.300 0.148 0.000 1.155 50 M CA -0.901 54.459 55.300 0.101 0.000 0.781 50 M CB 1.000 33.657 32.600 0.094 0.000 1.741 50 M HN 0.751 nan 8.290 nan 0.000 0.473 51 A N 0.196 123.093 122.820 0.128 0.000 1.869 51 A HA 0.068 4.388 4.320 0.001 0.000 0.218 51 A C 0.991 178.668 177.584 0.155 0.000 1.203 51 A CA 2.137 54.257 52.037 0.137 0.000 0.638 51 A CB -1.218 17.839 19.000 0.094 0.000 0.831 51 A HN 0.837 nan 8.150 nan 0.000 0.450 52 G N -2.381 106.455 108.800 0.059 0.000 2.568 52 G HA2 0.530 4.490 3.960 0.001 0.000 0.313 52 G HA3 0.530 4.490 3.960 0.001 0.000 0.313 52 G C -3.005 171.863 174.900 -0.053 0.000 1.227 52 G CA -1.217 43.811 45.100 -0.120 0.000 0.979 52 G HN 0.069 nan 8.290 nan 0.000 0.486 53 P HA 0.249 nan 4.420 nan 0.000 0.219 53 P C 0.573 177.824 177.300 -0.082 0.000 1.832 53 P CA -0.179 62.887 63.100 -0.056 0.000 1.014 53 P CB 0.164 31.806 31.700 -0.095 0.000 1.939 54 L N -0.409 120.763 121.223 -0.084 0.000 2.425 54 L HA 0.091 4.431 4.340 0.001 0.000 0.215 54 L C 2.179 178.780 176.870 -0.447 0.000 1.065 54 L CA 0.450 55.192 54.840 -0.163 0.000 0.842 54 L CB -0.498 41.550 42.059 -0.019 0.000 1.033 54 L HN 0.096 nan 8.230 nan 0.000 0.474 55 Y N 1.354 121.238 120.300 -0.693 0.000 2.397 55 Y HA 0.076 4.626 4.550 0.001 0.000 0.292 55 Y C 1.151 176.827 175.900 -0.372 0.000 1.115 55 Y CA 0.213 57.787 58.100 -0.876 0.000 1.208 55 Y CB 0.447 38.482 38.460 -0.709 0.000 1.046 55 Y HN 0.196 nan 8.280 nan 0.000 0.552 56 S N -1.653 113.955 115.700 -0.152 0.000 2.672 56 S HA 0.244 4.715 4.470 0.001 0.000 0.271 56 S C 0.750 175.330 174.600 -0.033 0.000 1.171 56 S CA -0.266 57.858 58.200 -0.127 0.000 0.817 56 S CB 0.630 63.806 63.200 -0.039 0.000 1.150 56 S HN 0.323 nan 8.310 nan 0.000 0.478 57 S N -0.014 115.668 115.700 -0.030 0.000 2.419 57 S HA -0.003 4.467 4.470 0.001 0.000 0.233 57 S C 0.383 175.060 174.600 0.127 0.000 1.016 57 S CA 0.623 58.833 58.200 0.017 0.000 0.974 57 S CB -0.875 62.307 63.200 -0.030 0.000 0.786 57 S HN 0.755 nan 8.310 nan 0.000 0.492 58 E N 1.199 121.456 120.200 0.095 0.000 2.366 58 E HA 0.433 4.783 4.350 0.001 0.000 0.266 58 E C -0.818 175.939 176.600 0.263 0.000 1.051 58 E CA -0.450 56.024 56.400 0.124 0.000 0.884 58 E CB 0.488 30.216 29.700 0.046 0.000 1.006 58 E HN 0.690 nan 8.360 nan 0.000 0.417 59 Y N -0.297 120.028 120.300 0.042 0.000 2.592 59 Y HA 0.313 4.864 4.550 0.001 0.000 0.334 59 Y C 0.459 176.393 175.900 0.056 0.000 1.136 59 Y CA -1.341 56.784 58.100 0.043 0.000 1.042 59 Y CB 0.182 38.662 38.460 0.034 0.000 1.325 59 Y HN 0.234 nan 8.280 nan 0.000 0.457 60 N N 1.110 119.889 118.700 0.131 0.000 2.058 60 N HA -0.249 4.492 4.740 0.001 0.000 0.200 60 N C 0.853 176.337 175.510 -0.044 0.000 1.033 60 N CA 2.378 55.458 53.050 0.051 0.000 0.880 60 N CB -0.362 38.182 38.487 0.095 0.000 1.069 60 N HN 0.849 nan 8.380 nan 0.000 0.461 61 D N -0.103 120.281 120.400 -0.027 0.000 2.149 61 D HA -0.081 4.559 4.640 0.001 0.000 0.198 61 D C 1.953 178.115 176.300 -0.230 0.000 0.990 61 D CA 1.306 55.267 54.000 -0.065 0.000 0.839 61 D CB -0.687 40.175 40.800 0.104 0.000 0.948 61 D HN 0.434 nan 8.370 nan 0.000 0.460 62 G N 0.624 109.018 108.800 -0.677 0.000 2.394 62 G HA2 -0.109 3.852 3.960 0.001 0.000 0.215 62 G HA3 -0.109 3.852 3.960 0.001 0.000 0.215 62 G C 1.729 176.534 174.900 -0.159 0.000 1.165 62 G CA 1.125 45.921 45.100 -0.506 0.000 0.784 62 G HN 0.389 nan 8.290 nan 0.000 0.535 63 A N 0.914 123.651 122.820 -0.138 0.000 1.865 63 A HA -0.099 4.221 4.320 0.001 0.000 0.217 63 A C 2.124 179.696 177.584 -0.020 0.000 1.191 63 A CA 2.138 54.162 52.037 -0.023 0.000 0.623 63 A CB -0.707 18.288 19.000 -0.009 0.000 0.826 63 A HN 0.459 nan 8.150 nan 0.000 0.444 64 E N -1.229 118.957 120.200 -0.025 0.000 2.065 64 E HA -0.328 4.022 4.350 0.001 0.000 0.201 64 E C 2.073 178.659 176.600 -0.022 0.000 1.016 64 E CA 1.621 58.006 56.400 -0.026 0.000 0.818 64 E CB -0.342 29.354 29.700 -0.006 0.000 0.749 64 E HN 0.767 nan 8.360 nan 0.000 0.453 65 H N 0.082 119.126 119.070 -0.042 0.000 2.321 65 H HA -0.109 4.447 4.556 0.001 0.000 0.300 65 H C 2.282 177.647 175.328 0.063 0.000 1.087 65 H CA 1.642 57.730 56.048 0.066 0.000 1.319 65 H CB -0.327 29.485 29.762 0.084 0.000 1.379 65 H HN 0.187 nan 8.280 nan 0.000 0.501 66 V N 0.928 120.945 119.914 0.172 0.000 2.407 66 V HA -0.211 3.909 4.120 0.001 0.000 0.248 66 V C 2.772 178.824 176.094 -0.072 0.000 1.055 66 V CA 1.498 63.830 62.300 0.052 0.000 1.049 66 V CB -0.526 31.115 31.823 -0.303 0.000 0.662 66 V HN 0.300 nan 8.190 nan 0.000 0.455 67 L N -0.648 120.507 121.223 -0.113 0.000 2.027 67 L HA -0.156 4.184 4.340 0.001 0.000 0.206 67 L C 2.775 179.490 176.870 -0.260 0.000 1.074 67 L CA 2.069 56.813 54.840 -0.161 0.000 0.745 67 L CB -0.563 41.421 42.059 -0.124 0.000 0.898 67 L HN 0.214 nan 8.230 nan 0.000 0.433 68 R N -1.043 119.243 120.500 -0.356 0.000 2.073 68 R HA -0.146 4.194 4.340 0.001 0.000 0.234 68 R C 2.146 177.984 176.300 -0.770 0.000 1.134 68 R CA 1.358 57.102 56.100 -0.594 0.000 0.952 68 R CB -0.105 29.703 30.300 -0.819 0.000 0.850 68 R HN 0.473 nan 8.270 nan 0.000 0.433 69 H N -2.335 116.471 119.070 -0.440 0.000 2.592 69 H HA 0.053 4.610 4.556 0.001 0.000 0.265 69 H C 0.496 175.275 175.328 -0.916 0.000 0.955 69 H CA 0.799 56.443 56.048 -0.675 0.000 1.175 69 H CB 0.591 29.846 29.762 -0.845 0.000 1.433 69 H HN 0.305 nan 8.280 nan 0.000 0.537 70 Y N -0.868 119.246 120.300 -0.310 0.000 3.012 70 Y HA 0.092 4.643 4.550 0.001 0.000 0.236 70 Y C 2.334 177.909 175.900 -0.541 0.000 1.017 70 Y CA -0.195 57.569 58.100 -0.559 0.000 1.364 70 Y CB 0.149 37.981 38.460 -1.046 0.000 1.491 70 Y HN -0.148 nan 8.280 nan 0.000 0.435 71 L N 0.074 121.108 121.223 -0.315 0.000 2.005 71 L HA -0.146 4.194 4.340 0.001 0.000 0.207 71 L C 1.982 178.791 176.870 -0.102 0.000 1.072 71 L CA 1.558 56.293 54.840 -0.175 0.000 0.744 71 L CB -0.683 41.301 42.059 -0.126 0.000 0.895 71 L HN 0.235 nan 8.230 nan 0.000 0.433 72 I N -0.035 120.440 120.570 -0.158 0.000 2.142 72 I HA -0.192 3.978 4.170 0.001 0.000 0.240 72 I C -0.217 175.817 176.117 -0.138 0.000 1.078 72 I CA 1.514 62.717 61.300 -0.162 0.000 1.343 72 I CB -1.480 36.381 38.000 -0.233 0.000 1.046 72 I HN 0.159 nan 8.210 nan 0.000 0.405 73 P HA -0.270 nan 4.420 nan 0.000 0.215 73 P C 1.487 178.766 177.300 -0.035 0.000 1.163 73 P CA 2.316 65.347 63.100 -0.116 0.000 0.894 73 P CB -0.128 31.489 31.700 -0.137 0.000 0.791 74 A N -0.808 122.028 122.820 0.027 0.000 1.940 74 A HA -0.179 4.142 4.320 0.001 0.000 0.219 74 A C 2.267 179.885 177.584 0.058 0.000 1.176 74 A CA 1.556 53.660 52.037 0.111 0.000 0.631 74 A CB -1.586 17.593 19.000 0.297 0.000 0.814 74 A HN 0.138 nan 8.150 nan 0.000 0.446 75 L N -1.024 120.211 121.223 0.020 0.000 2.179 75 L HA -0.054 4.287 4.340 0.001 0.000 0.208 75 L C 2.434 179.295 176.870 -0.014 0.000 1.096 75 L CA 0.567 55.410 54.840 0.006 0.000 0.779 75 L CB -0.500 41.552 42.059 -0.011 0.000 0.922 75 L HN 0.371 nan 8.230 nan 0.000 0.443 76 L N 0.156 121.355 121.223 -0.039 0.000 2.083 76 L HA -0.161 4.180 4.340 0.001 0.000 0.209 76 L C 2.557 179.414 176.870 -0.022 0.000 1.083 76 L CA 1.069 55.881 54.840 -0.047 0.000 0.752 76 L CB -0.538 41.471 42.059 -0.083 0.000 0.899 76 L HN 0.223 nan 8.230 nan 0.000 0.433 77 A N -0.235 122.579 122.820 -0.010 0.000 2.239 77 A HA 0.315 4.636 4.320 0.001 0.000 0.209 77 A C 1.088 178.676 177.584 0.008 0.000 1.171 77 A CA 0.646 52.684 52.037 0.002 0.000 0.768 77 A CB -0.603 18.405 19.000 0.013 0.000 0.790 77 A HN 0.298 nan 8.150 nan 0.000 0.478 78 A N -0.770 122.054 122.820 0.007 0.000 2.282 78 A HA 0.580 4.900 4.320 0.001 0.000 0.319 78 A C 0.890 178.478 177.584 0.007 0.000 1.121 78 A CA -0.431 51.611 52.037 0.009 0.000 0.836 78 A CB 0.562 19.569 19.000 0.012 0.000 1.146 78 A HN 0.238 nan 8.150 nan 0.000 0.494 79 E N 0.170 120.374 120.200 0.008 0.000 2.122 79 E HA -0.031 4.319 4.350 0.001 0.000 0.190 79 E C -0.197 176.408 176.600 0.009 0.000 0.977 79 E CA 0.816 57.221 56.400 0.007 0.000 0.820 79 E CB 0.280 29.984 29.700 0.007 0.000 0.770 79 E HN 0.779 nan 8.360 nan 0.000 0.462 80 D N 0.107 120.513 120.400 0.010 0.000 2.738 80 D HA 0.253 4.894 4.640 0.001 0.000 0.237 80 D C -0.889 175.418 176.300 0.012 0.000 1.123 80 D CA -0.490 53.517 54.000 0.012 0.000 0.856 80 D CB 1.777 42.584 40.800 0.012 0.000 1.552 80 D HN -0.224 nan 8.370 nan 0.000 0.480 81 I N 2.083 122.661 120.570 0.014 0.000 2.545 81 I HA 0.369 4.539 4.170 0.001 0.000 0.292 81 I C 0.259 176.385 176.117 0.014 0.000 1.040 81 I CA -0.541 60.766 61.300 0.013 0.000 1.068 81 I CB 1.391 39.398 38.000 0.011 0.000 1.251 81 I HN 0.547 nan 8.210 nan 0.000 0.424 82 T N 0.296 114.855 114.554 0.009 0.000 2.883 82 T HA 0.659 5.010 4.350 0.001 0.000 0.301 82 T C 0.774 175.473 174.700 -0.001 0.000 1.158 82 T CA -0.191 61.909 62.100 0.000 0.000 1.007 82 T CB 2.176 71.038 68.868 -0.010 0.000 1.186 82 T HN 0.594 nan 8.240 nan 0.000 0.499 83 A N 1.466 124.278 122.820 -0.013 0.000 1.883 83 A HA 0.174 4.495 4.320 0.001 0.000 0.217 83 A C 2.587 180.171 177.584 -0.000 0.000 1.186 83 A CA 2.293 54.326 52.037 -0.007 0.000 0.624 83 A CB -1.544 17.435 19.000 -0.035 0.000 0.822 83 A HN 1.509 nan 8.150 nan 0.000 0.444 84 A N -0.422 122.390 122.820 -0.013 0.000 1.978 84 A HA -0.193 4.127 4.320 0.001 0.000 0.220 84 A C 2.049 179.635 177.584 0.005 0.000 1.170 84 A CA 1.883 53.917 52.037 -0.006 0.000 0.636 84 A CB -0.408 18.582 19.000 -0.016 0.000 0.810 84 A HN 0.577 nan 8.150 nan 0.000 0.448 85 K N -0.485 119.918 120.400 0.006 0.000 2.418 85 K HA 0.121 4.441 4.320 0.001 0.000 0.195 85 K C 1.593 178.206 176.600 0.021 0.000 1.035 85 K CA 0.551 56.845 56.287 0.011 0.000 1.003 85 K CB -0.020 32.485 32.500 0.009 0.000 0.793 85 K HN 0.311 nan 8.250 nan 0.000 0.494 86 V N 1.292 121.221 119.914 0.025 0.000 2.332 86 V HA -0.285 3.836 4.120 0.001 0.000 0.248 86 V C 2.083 178.205 176.094 0.048 0.000 1.055 86 V CA 2.065 64.387 62.300 0.037 0.000 1.038 86 V CB -0.552 31.295 31.823 0.039 0.000 0.651 86 V HN 0.382 nan 8.190 nan 0.000 0.450 87 T N 0.438 115.017 114.554 0.040 0.000 2.595 87 T HA -0.113 4.238 4.350 0.001 0.000 0.264 87 T C 0.016 174.739 174.700 0.037 0.000 1.058 87 T CA 2.163 64.288 62.100 0.042 0.000 1.166 87 T CB -1.330 67.557 68.868 0.032 0.000 0.863 87 T HN 0.450 nan 8.240 nan 0.000 0.415 88 P HA 0.006 nan 4.420 nan 0.000 0.216 88 P C 1.580 178.888 177.300 0.013 0.000 1.150 88 P CA 0.961 64.068 63.100 0.012 0.000 0.837 88 P CB -0.266 31.438 31.700 0.006 0.000 0.786 89 L N -1.678 119.562 121.223 0.029 0.000 2.201 89 L HA -0.089 4.252 4.340 0.001 0.000 0.212 89 L C 2.137 179.054 176.870 0.078 0.000 1.105 89 L CA 1.135 56.000 54.840 0.042 0.000 0.775 89 L CB -0.498 41.591 42.059 0.050 0.000 0.913 89 L HN -0.048 nan 8.230 nan 0.000 0.440 90 L N -1.670 119.616 121.223 0.106 0.000 2.693 90 L HA 0.200 4.541 4.340 0.001 0.000 0.235 90 L C 2.442 179.405 176.870 0.155 0.000 1.127 90 L CA 0.023 54.996 54.840 0.221 0.000 0.914 90 L CB -0.255 41.941 42.059 0.228 0.000 1.193 90 L HN 0.072 nan 8.230 nan 0.000 0.502 91 A N 1.812 124.654 122.820 0.036 0.000 1.986 91 A HA -0.255 4.066 4.320 0.001 0.000 0.220 91 A C 2.358 179.887 177.584 -0.092 0.000 1.171 91 A CA 2.102 54.134 52.037 -0.008 0.000 0.640 91 A CB -0.406 18.582 19.000 -0.019 0.000 0.811 91 A HN 0.568 nan 8.150 nan 0.000 0.451 92 K N -1.081 119.162 120.400 -0.262 0.000 2.211 92 K HA -0.103 4.217 4.320 0.001 0.000 0.204 92 K C -0.365 175.968 176.600 -0.446 0.000 1.047 92 K CA 0.807 56.833 56.287 -0.434 0.000 0.935 92 K CB -0.416 31.725 32.500 -0.598 0.000 0.728 92 K HN 0.401 nan 8.250 nan 0.000 0.452 93 F N 3.210 123.155 119.950 -0.008 0.000 2.390 93 F HA 0.261 4.788 4.527 0.001 0.000 0.361 93 F C 0.311 176.122 175.800 0.018 0.000 1.124 93 F CA -1.274 56.709 58.000 -0.029 0.000 1.149 93 F CB 0.864 39.836 39.000 -0.047 0.000 1.160 93 F HN -0.268 nan 8.300 nan 0.000 0.501 94 K N 2.747 123.250 120.400 0.171 0.000 2.382 94 K HA 0.332 4.652 4.320 0.001 0.000 0.275 94 K C 0.889 177.607 176.600 0.196 0.000 1.009 94 K CA 0.558 56.922 56.287 0.127 0.000 0.970 94 K CB 0.528 33.069 32.500 0.070 0.000 0.934 94 K HN 0.885 nan 8.250 nan 0.000 0.479 95 G N 2.101 110.961 108.800 0.101 0.000 2.550 95 G HA2 -0.358 3.603 3.960 0.001 0.000 0.277 95 G HA3 -0.358 3.603 3.960 0.001 0.000 0.277 95 G C -0.250 174.710 174.900 0.100 0.000 1.190 95 G CA 0.332 45.444 45.100 0.020 0.000 0.971 95 G HN 0.914 nan 8.290 nan 0.000 0.559 96 H N 0.324 119.402 119.070 0.013 0.000 2.655 96 H HA -0.190 4.367 4.556 0.001 0.000 0.313 96 H C 2.125 177.463 175.328 0.016 0.000 1.141 96 H CA 1.373 57.425 56.048 0.007 0.000 1.138 96 H CB -0.877 28.882 29.762 -0.005 0.000 1.446 96 H HN 0.666 nan 8.280 nan 0.000 0.415 97 R N 0.000 120.534 120.500 0.057 0.000 2.091 97 R HA -0.144 4.197 4.340 0.001 0.000 0.238 97 R C 2.435 178.765 176.300 0.050 0.000 1.136 97 R CA 1.881 58.011 56.100 0.049 0.000 0.959 97 R CB -0.099 30.211 30.300 0.018 0.000 0.856 97 R HN 0.336 nan 8.270 nan 0.000 0.437 98 M N 0.059 119.686 119.600 0.045 0.000 2.117 98 M HA -0.146 4.335 4.480 0.001 0.000 0.262 98 M C 2.568 178.901 176.300 0.056 0.000 1.065 98 M CA 1.812 57.138 55.300 0.043 0.000 1.114 98 M CB -0.311 32.314 32.600 0.041 0.000 1.361 98 M HN 0.267 nan 8.290 nan 0.000 0.408 99 A N 0.589 123.453 122.820 0.075 0.000 1.877 99 A HA -0.193 4.128 4.320 0.001 0.000 0.216 99 A C 2.089 179.707 177.584 0.056 0.000 1.186 99 A CA 1.828 53.903 52.037 0.062 0.000 0.620 99 A CB -0.581 18.461 19.000 0.070 0.000 0.822 99 A HN 0.426 nan 8.150 nan 0.000 0.443 100 K N -0.816 119.628 120.400 0.072 0.000 2.063 100 K HA -0.125 4.196 4.320 0.001 0.000 0.208 100 K C 2.118 178.760 176.600 0.070 0.000 1.048 100 K CA 1.173 57.501 56.287 0.069 0.000 0.928 100 K CB -0.512 32.039 32.500 0.086 0.000 0.713 100 K HN 0.482 nan 8.250 nan 0.000 0.442 101 G N 1.229 110.069 108.800 0.067 0.000 2.422 101 G HA2 -0.277 3.684 3.960 0.001 0.000 0.218 101 G HA3 -0.277 3.684 3.960 0.001 0.000 0.218 101 G C 1.634 176.607 174.900 0.122 0.000 1.146 101 G CA 1.003 46.150 45.100 0.078 0.000 0.769 101 G HN 0.363 nan 8.290 nan 0.000 0.547 102 A N 0.378 123.258 122.820 0.100 0.000 1.883 102 A HA 0.028 4.348 4.320 0.001 0.000 0.217 102 A C 2.357 180.003 177.584 0.104 0.000 1.186 102 A CA 1.744 53.847 52.037 0.111 0.000 0.624 102 A CB -0.485 18.560 19.000 0.075 0.000 0.822 102 A HN 0.407 nan 8.150 nan 0.000 0.444 103 L N 0.063 121.328 121.223 0.069 0.000 2.027 103 L HA -0.119 4.222 4.340 0.001 0.000 0.206 103 L C 2.305 179.215 176.870 0.067 0.000 1.074 103 L CA 2.565 57.432 54.840 0.044 0.000 0.745 103 L CB -0.785 41.285 42.059 0.018 0.000 0.898 103 L HN 0.605 nan 8.230 nan 0.000 0.433 104 E N -0.921 119.331 120.200 0.088 0.000 2.118 104 E HA -0.289 4.062 4.350 0.001 0.000 0.195 104 E C 2.224 178.915 176.600 0.151 0.000 0.992 104 E CA 1.531 57.992 56.400 0.102 0.000 0.804 104 E CB -0.150 29.615 29.700 0.108 0.000 0.741 104 E HN 0.548 nan 8.360 nan 0.000 0.458 105 M N 0.097 119.825 119.600 0.213 0.000 2.086 105 M HA -0.187 4.294 4.480 0.001 0.000 0.261 105 M C 2.293 178.738 176.300 0.242 0.000 1.067 105 M CA 1.703 57.182 55.300 0.298 0.000 1.116 105 M CB -0.156 32.638 32.600 0.324 0.000 1.348 105 M HN 0.205 nan 8.290 nan 0.000 0.407 106 A N -0.423 122.492 122.820 0.158 0.000 1.877 106 A HA -0.143 4.177 4.320 0.001 0.000 0.216 106 A C 2.035 179.667 177.584 0.080 0.000 1.186 106 A CA 1.936 54.035 52.037 0.103 0.000 0.620 106 A CB -1.164 17.854 19.000 0.031 0.000 0.822 106 A HN 0.396 nan 8.150 nan 0.000 0.443 107 V N -0.254 119.697 119.914 0.062 0.000 2.287 107 V HA -0.255 3.866 4.120 0.001 0.000 0.248 107 V C 2.516 178.641 176.094 0.052 0.000 1.053 107 V CA 2.089 64.415 62.300 0.043 0.000 1.027 107 V CB -0.841 31.002 31.823 0.032 0.000 0.646 107 V HN 0.592 nan 8.190 nan 0.000 0.447 108 L N 0.650 121.908 121.223 0.058 0.000 2.042 108 L HA -0.194 4.146 4.340 0.001 0.000 0.210 108 L C 2.106 178.992 176.870 0.027 0.000 1.076 108 L CA 2.532 57.363 54.840 -0.015 0.000 0.749 108 L CB -0.920 41.093 42.059 -0.078 0.000 0.893 108 L HN 0.445 nan 8.230 nan 0.000 0.432 109 D N -0.718 119.821 120.400 0.232 0.000 2.097 109 D HA -0.171 4.470 4.640 0.001 0.000 0.195 109 D C 2.136 178.553 176.300 0.196 0.000 0.989 109 D CA 1.446 55.666 54.000 0.367 0.000 0.827 109 D CB -0.054 40.971 40.800 0.375 0.000 0.966 109 D HN 0.425 nan 8.370 nan 0.000 0.456 110 A N 0.363 123.261 122.820 0.130 0.000 1.908 110 A HA -0.223 4.097 4.320 0.001 0.000 0.218 110 A C 2.176 179.816 177.584 0.093 0.000 1.181 110 A CA 1.999 54.089 52.037 0.088 0.000 0.627 110 A CB -0.805 18.223 19.000 0.046 0.000 0.818 110 A HN 0.466 nan 8.150 nan 0.000 0.445 111 E N -0.123 120.129 120.200 0.087 0.000 2.047 111 E HA -0.131 4.220 4.350 0.001 0.000 0.191 111 E C 1.924 178.621 176.600 0.162 0.000 0.987 111 E CA 1.020 57.487 56.400 0.111 0.000 0.799 111 E CB -0.229 29.494 29.700 0.038 0.000 0.752 111 E HN 0.594 nan 8.360 nan 0.000 0.449 112 L N 0.288 121.555 121.223 0.073 0.000 2.141 112 L HA -0.124 4.216 4.340 0.001 0.000 0.209 112 L C 2.785 179.734 176.870 0.130 0.000 1.094 112 L CA 0.999 55.879 54.840 0.066 0.000 0.763 112 L CB -0.351 41.696 42.059 -0.020 0.000 0.908 112 L HN 0.148 nan 8.230 nan 0.000 0.437 113 R N -0.080 120.499 120.500 0.132 0.000 2.066 113 R HA -0.088 4.253 4.340 0.001 0.000 0.232 113 R C 2.500 178.849 176.300 0.082 0.000 1.131 113 R CA 1.228 57.394 56.100 0.110 0.000 0.955 113 R CB -0.432 29.934 30.300 0.111 0.000 0.851 113 R HN 0.306 nan 8.270 nan 0.000 0.432 114 A N 0.742 123.610 122.820 0.079 0.000 1.917 114 A HA -0.217 4.104 4.320 0.001 0.000 0.219 114 A C 1.416 178.942 177.584 -0.097 0.000 1.182 114 A CA 1.726 53.759 52.037 -0.007 0.000 0.633 114 A CB -0.677 18.317 19.000 -0.010 0.000 0.819 114 A HN 0.389 nan 8.150 nan 0.000 0.448 115 H N -1.491 117.586 119.070 0.011 0.000 2.539 115 H HA 0.282 4.838 4.556 0.001 0.000 0.267 115 H C 0.279 175.613 175.328 0.011 0.000 0.982 115 H CA 0.565 56.617 56.048 0.006 0.000 1.146 115 H CB -0.001 29.759 29.762 -0.003 0.000 1.382 115 H HN 0.645 nan 8.280 nan 0.000 0.577 116 E N -0.044 120.214 120.200 0.096 0.000 2.440 116 E HA -0.265 4.086 4.350 0.001 0.000 0.246 116 E C 0.047 176.694 176.600 0.079 0.000 1.165 116 E CA 0.190 56.633 56.400 0.071 0.000 0.726 116 E CB -0.493 29.233 29.700 0.044 0.000 1.271 116 E HN 0.451 nan 8.360 nan 0.000 0.397 117 R N 0.266 120.821 120.500 0.092 0.000 2.732 117 R HA 0.549 4.889 4.340 0.001 0.000 0.278 117 R C -0.267 176.078 176.300 0.075 0.000 0.976 117 R CA 0.027 56.167 56.100 0.066 0.000 0.963 117 R CB 1.227 31.552 30.300 0.041 0.000 1.150 117 R HN 0.124 nan 8.270 nan 0.000 0.478 118 S N 1.600 117.342 115.700 0.071 0.000 2.654 118 S HA 0.249 4.720 4.470 0.001 0.000 0.283 118 S C 0.793 175.464 174.600 0.120 0.000 1.180 118 S CA -0.688 57.585 58.200 0.122 0.000 1.021 118 S CB 0.877 64.141 63.200 0.107 0.000 1.018 118 S HN 0.578 nan 8.310 nan 0.000 0.532 119 F N 1.376 121.307 119.950 -0.033 0.000 2.126 119 F HA -0.052 4.475 4.527 0.001 0.000 0.299 119 F C 2.748 178.516 175.800 -0.055 0.000 1.096 119 F CA 1.893 59.853 58.000 -0.066 0.000 1.255 119 F CB -0.917 38.010 39.000 -0.122 0.000 0.997 119 F HN 0.822 nan 8.300 nan 0.000 0.479 120 A N -0.459 122.459 122.820 0.164 0.000 1.933 120 A HA -0.047 4.274 4.320 0.001 0.000 0.218 120 A C 2.388 179.991 177.584 0.032 0.000 1.175 120 A CA 1.633 53.715 52.037 0.074 0.000 0.628 120 A CB -1.265 17.771 19.000 0.060 0.000 0.814 120 A HN 0.329 nan 8.150 nan 0.000 0.444 121 A N -0.359 122.479 122.820 0.030 0.000 1.873 121 A HA -0.114 4.206 4.320 0.001 0.000 0.215 121 A C 1.970 179.543 177.584 -0.019 0.000 1.186 121 A CA 2.049 54.092 52.037 0.009 0.000 0.616 121 A CB -0.495 18.513 19.000 0.014 0.000 0.823 121 A HN 0.480 nan 8.150 nan 0.000 0.442 122 E N 0.339 120.508 120.200 -0.051 0.000 2.058 122 E HA -0.158 4.192 4.350 0.001 0.000 0.194 122 E C 1.836 178.394 176.600 -0.071 0.000 0.997 122 E CA 1.546 57.888 56.400 -0.097 0.000 0.801 122 E CB -0.429 29.147 29.700 -0.207 0.000 0.746 122 E HN 0.597 nan 8.360 nan 0.000 0.450 123 L N -1.667 119.524 121.223 -0.054 0.000 2.201 123 L HA 0.074 4.415 4.340 0.001 0.000 0.212 123 L C 1.493 178.345 176.870 -0.029 0.000 1.105 123 L CA 0.776 55.600 54.840 -0.027 0.000 0.775 123 L CB -0.237 41.827 42.059 0.010 0.000 0.913 123 L HN 0.460 nan 8.230 nan 0.000 0.440 124 G N -0.161 108.627 108.800 -0.019 0.000 2.151 124 G HA2 -0.222 3.739 3.960 0.001 0.000 0.156 124 G HA3 -0.222 3.739 3.960 0.001 0.000 0.156 124 G C 0.247 175.145 174.900 -0.002 0.000 1.017 124 G CA 0.120 45.215 45.100 -0.009 0.000 0.686 124 G HN 0.218 nan 8.290 nan 0.000 0.503 125 S N -0.749 114.949 115.700 -0.002 0.000 2.554 125 S HA 0.306 4.776 4.470 0.001 0.000 0.290 125 S C 1.598 176.215 174.600 0.028 0.000 1.309 125 S CA 1.181 59.386 58.200 0.007 0.000 1.047 125 S CB 1.034 64.240 63.200 0.010 0.000 0.828 125 S HN 1.664 nan 8.310 nan 0.000 0.509 126 V N 1.921 121.861 119.914 0.042 0.000 3.382 126 V HA 0.556 4.676 4.120 0.001 0.000 0.296 126 V C 0.294 176.421 176.094 0.056 0.000 1.529 126 V CA -0.433 61.898 62.300 0.052 0.000 1.048 126 V CB -0.526 31.338 31.823 0.068 0.000 0.878 126 V HN 0.713 nan 8.190 nan 0.000 0.442 127 R N 0.214 120.747 120.500 0.054 0.000 2.725 127 R HA 0.516 4.856 4.340 0.001 0.000 0.277 127 R C -0.627 175.706 176.300 0.054 0.000 0.987 127 R CA -0.378 55.758 56.100 0.061 0.000 0.901 127 R CB 2.188 32.532 30.300 0.074 0.000 1.207 127 R HN 0.123 nan 8.270 nan 0.000 0.463 128 D N 0.010 120.447 120.400 0.061 0.000 2.360 128 D HA 0.038 4.679 4.640 0.001 0.000 0.210 128 D C 0.052 176.398 176.300 0.078 0.000 1.047 128 D CA 0.627 54.662 54.000 0.058 0.000 0.854 128 D CB 0.693 41.521 40.800 0.046 0.000 0.936 128 D HN 0.436 nan 8.370 nan 0.000 0.514 129 S N -0.228 115.537 115.700 0.108 0.000 2.570 129 S HA 0.624 5.094 4.470 0.001 0.000 0.270 129 S C -0.910 173.793 174.600 0.171 0.000 1.149 129 S CA -0.830 57.468 58.200 0.163 0.000 0.837 129 S CB 1.998 65.329 63.200 0.218 0.000 1.124 129 S HN -0.004 nan 8.310 nan 0.000 0.465 130 V N -1.545 118.415 119.914 0.077 0.000 2.876 130 V HA 0.869 4.990 4.120 0.001 0.000 0.312 130 V C -3.131 172.653 176.094 -0.517 0.000 1.085 130 V CA -2.750 59.477 62.300 -0.122 0.000 0.945 130 V CB 1.683 33.463 31.823 -0.071 0.000 1.017 130 V HN 0.789 nan 8.190 nan 0.000 0.428 131 P HA 0.369 nan 4.420 nan 0.000 0.276 131 P C -0.645 176.509 177.300 -0.243 0.000 1.243 131 P CA -0.079 62.625 63.100 -0.660 0.000 0.768 131 P CB 0.700 32.214 31.700 -0.311 0.000 0.856 132 C N 3.684 122.892 119.300 -0.154 0.000 2.322 132 C HA 0.754 5.215 4.460 0.001 0.000 0.324 132 C C 1.144 176.218 174.990 0.141 0.000 1.284 132 C CA -0.139 58.889 59.018 0.016 0.000 1.606 132 C CB 1.088 28.867 27.740 0.066 0.000 2.251 132 C HN 0.677 nan 8.230 nan 0.000 0.502 133 G N 1.002 109.852 108.800 0.083 0.000 2.613 133 G HA2 0.684 4.645 3.960 0.001 0.000 0.303 133 G HA3 0.684 4.645 3.960 0.001 0.000 0.303 133 G C -1.169 173.662 174.900 -0.115 0.000 1.312 133 G CA -0.330 44.783 45.100 0.022 0.000 1.036 133 G HN 0.773 nan 8.290 nan 0.000 0.513 134 V N -0.938 118.774 119.914 -0.337 0.000 2.876 134 V HA 0.719 4.839 4.120 0.001 0.000 0.312 134 V C -0.430 175.422 176.094 -0.402 0.000 1.085 134 V CA -0.751 61.170 62.300 -0.631 0.000 0.945 134 V CB 2.246 33.244 31.823 -1.375 0.000 1.017 134 V HN 0.800 nan 8.190 nan 0.000 0.428 135 S N 4.430 119.931 115.700 -0.331 0.000 2.410 135 S HA 0.621 5.091 4.470 0.001 0.000 0.304 135 S C -0.768 173.823 174.600 -0.015 0.000 1.095 135 S CA -0.477 57.677 58.200 -0.078 0.000 1.089 135 S CB 0.619 63.875 63.200 0.093 0.000 0.968 135 S HN 0.699 nan 8.310 nan 0.000 0.480 136 V N 5.480 125.426 119.914 0.054 0.000 2.394 136 V HA 0.569 4.690 4.120 0.001 0.000 0.282 136 V C 1.290 177.514 176.094 0.218 0.000 1.031 136 V CA -0.557 61.835 62.300 0.152 0.000 0.881 136 V CB 1.034 32.927 31.823 0.116 0.000 0.982 136 V HN 0.909 nan 8.190 nan 0.000 0.451 137 G N 3.812 112.739 108.800 0.211 0.000 2.588 137 G HA2 0.522 4.483 3.960 0.001 0.000 0.278 137 G HA3 0.522 4.483 3.960 0.001 0.000 0.278 137 G C -0.175 174.671 174.900 -0.090 0.000 1.307 137 G CA -0.843 44.160 45.100 -0.163 0.000 1.016 137 G HN 0.650 nan 8.290 nan 0.000 0.503 138 I N 0.919 121.317 120.570 -0.286 0.000 2.556 138 I HA 0.114 4.285 4.170 0.001 0.000 0.284 138 I C 0.395 176.165 176.117 -0.579 0.000 1.114 138 I CA -0.078 60.912 61.300 -0.516 0.000 1.418 138 I CB 0.929 38.535 38.000 -0.655 0.000 1.394 138 I HN 0.097 nan 8.210 nan 0.000 0.552 139 M N 4.014 123.120 119.600 -0.823 0.000 2.573 139 M HA 0.246 4.727 4.480 0.001 0.000 0.309 139 M C 0.819 176.697 176.300 -0.703 0.000 1.202 139 M CA -0.461 54.536 55.300 -0.505 0.000 0.975 139 M CB 1.036 33.608 32.600 -0.047 0.000 1.600 139 M HN 0.473 nan 8.290 nan 0.000 0.479 140 D N 0.772 120.982 120.400 -0.317 0.000 2.194 140 D HA -0.011 4.630 4.640 0.001 0.000 0.204 140 D C 0.677 176.924 176.300 -0.089 0.000 0.964 140 D CA 1.154 55.023 54.000 -0.219 0.000 0.846 140 D CB 0.547 41.276 40.800 -0.117 0.000 0.962 140 D HN 0.744 nan 8.370 nan 0.000 0.490 141 T N -2.593 111.973 114.554 0.020 0.000 2.896 141 T HA 0.306 4.657 4.350 0.001 0.000 0.297 141 T C 1.062 175.962 174.700 0.333 0.000 1.108 141 T CA -0.799 61.401 62.100 0.167 0.000 1.004 141 T CB 1.628 70.552 68.868 0.092 0.000 1.159 141 T HN -0.335 nan 8.240 nan 0.000 0.499 142 I N 1.734 122.493 120.570 0.316 0.000 2.163 142 I HA 0.050 4.220 4.170 0.001 0.000 0.240 142 I C -0.558 175.649 176.117 0.151 0.000 1.081 142 I CA 0.500 61.933 61.300 0.221 0.000 1.353 142 I CB -2.251 35.787 38.000 0.063 0.000 1.054 142 I HN 0.588 nan 8.210 nan 0.000 0.407 143 P HA -0.242 nan 4.420 nan 0.000 0.216 143 P C 1.749 179.105 177.300 0.095 0.000 1.157 143 P CA 1.709 64.853 63.100 0.074 0.000 0.880 143 P CB -0.219 31.511 31.700 0.050 0.000 0.791 144 Q N -0.509 119.352 119.800 0.101 0.000 2.045 144 Q HA -0.214 4.126 4.340 0.001 0.000 0.206 144 Q C 2.189 178.263 176.000 0.122 0.000 0.991 144 Q CA 1.739 57.595 55.803 0.088 0.000 0.851 144 Q CB -0.815 27.964 28.738 0.069 0.000 0.911 144 Q HN 0.093 nan 8.270 nan 0.000 0.418 145 L N 0.535 121.876 121.223 0.196 0.000 2.079 145 L HA -0.182 4.159 4.340 0.001 0.000 0.210 145 L C 2.051 179.036 176.870 0.192 0.000 1.081 145 L CA 1.600 56.577 54.840 0.228 0.000 0.752 145 L CB -0.356 41.923 42.059 0.367 0.000 0.896 145 L HN 0.337 nan 8.230 nan 0.000 0.433 146 L N -0.669 120.674 121.223 0.201 0.000 2.083 146 L HA -0.180 4.161 4.340 0.001 0.000 0.209 146 L C 2.235 179.310 176.870 0.342 0.000 1.083 146 L CA 1.142 56.168 54.840 0.310 0.000 0.752 146 L CB -0.858 41.310 42.059 0.182 0.000 0.899 146 L HN 0.315 nan 8.230 nan 0.000 0.433 147 D N -0.198 120.308 120.400 0.176 0.000 2.075 147 D HA -0.142 4.499 4.640 0.001 0.000 0.196 147 D C 2.367 178.679 176.300 0.020 0.000 0.985 147 D CA 1.180 55.245 54.000 0.109 0.000 0.834 147 D CB -0.504 40.324 40.800 0.046 0.000 0.987 147 D HN 0.015 nan 8.370 nan 0.000 0.452 148 V N 1.248 121.149 119.914 -0.022 0.000 2.233 148 V HA -0.289 3.832 4.120 0.001 0.000 0.252 148 V C 2.762 178.758 176.094 -0.165 0.000 1.063 148 V CA 1.623 63.834 62.300 -0.148 0.000 1.032 148 V CB -0.763 31.050 31.823 -0.015 0.000 0.645 148 V HN 0.048 nan 8.190 nan 0.000 0.446 149 V N 0.668 120.571 119.914 -0.019 0.000 2.324 149 V HA -0.264 3.856 4.120 0.001 0.000 0.250 149 V C 2.613 178.517 176.094 -0.316 0.000 1.060 149 V CA 2.304 64.538 62.300 -0.110 0.000 1.042 149 V CB -1.643 30.050 31.823 -0.217 0.000 0.650 149 V HN 0.655 nan 8.190 nan 0.000 0.450 150 G N 0.119 108.778 108.800 -0.235 0.000 2.491 150 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 150 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 150 G C 1.647 176.496 174.900 -0.086 0.000 1.180 150 G CA 1.155 46.198 45.100 -0.095 0.000 0.774 150 G HN 0.603 nan 8.290 nan 0.000 0.562 151 G N 0.059 108.781 108.800 -0.130 0.000 2.491 151 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 151 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 151 G C 1.635 176.461 174.900 -0.123 0.000 1.180 151 G CA 1.140 46.134 45.100 -0.176 0.000 0.774 151 G HN 0.527 nan 8.290 nan 0.000 0.562 152 Y N 0.331 120.618 120.300 -0.022 0.000 2.165 152 Y HA -0.082 4.468 4.550 0.001 0.000 0.286 152 Y C 2.879 178.859 175.900 0.133 0.000 1.155 152 Y CA 0.637 58.777 58.100 0.066 0.000 1.164 152 Y CB -0.301 38.092 38.460 -0.110 0.000 0.978 152 Y HN 0.069 nan 8.280 nan 0.000 0.513 153 L N -0.183 121.124 121.223 0.140 0.000 2.081 153 L HA -0.289 4.051 4.340 0.001 0.000 0.212 153 L C 1.800 178.711 176.870 0.068 0.000 1.080 153 L CA 1.317 56.188 54.840 0.051 0.000 0.754 153 L CB -0.425 41.556 42.059 -0.129 0.000 0.893 153 L HN 0.292 nan 8.230 nan 0.000 0.433 154 D N -0.202 120.232 120.400 0.057 0.000 2.123 154 D HA -0.154 4.486 4.640 0.001 0.000 0.200 154 D C 2.013 178.342 176.300 0.048 0.000 0.976 154 D CA 0.965 54.992 54.000 0.045 0.000 0.831 154 D CB -0.024 40.792 40.800 0.027 0.000 0.974 154 D HN 0.378 nan 8.370 nan 0.000 0.469 155 E N -0.329 119.927 120.200 0.094 0.000 2.401 155 E HA 0.031 4.382 4.350 0.001 0.000 0.199 155 E C 1.118 177.682 176.600 -0.060 0.000 1.023 155 E CA 0.677 57.112 56.400 0.058 0.000 0.859 155 E CB 0.089 29.896 29.700 0.179 0.000 0.780 155 E HN 0.329 nan 8.360 nan 0.000 0.523 156 G N 0.537 109.327 108.800 -0.016 0.000 2.148 156 G HA2 -0.260 3.701 3.960 0.001 0.000 0.203 156 G HA3 -0.260 3.701 3.960 0.001 0.000 0.203 156 G C -0.273 174.561 174.900 -0.111 0.000 0.993 156 G CA -0.451 44.609 45.100 -0.067 0.000 0.661 156 G HN 0.208 nan 8.290 nan 0.000 0.518 157 Y N -0.210 120.103 120.300 0.021 0.000 2.511 157 Y HA 0.286 4.836 4.550 0.001 0.000 0.332 157 Y C 1.893 177.779 175.900 -0.023 0.000 1.177 157 Y CA 0.497 58.589 58.100 -0.014 0.000 1.422 157 Y CB 1.342 39.771 38.460 -0.051 0.000 1.271 157 Y HN -0.044 nan 8.280 nan 0.000 0.550 158 V N 3.194 123.182 119.914 0.123 0.000 3.041 158 V HA -0.029 4.091 4.120 0.001 0.000 0.260 158 V C 0.666 176.773 176.094 0.022 0.000 1.105 158 V CA 1.153 63.486 62.300 0.055 0.000 1.125 158 V CB -0.567 31.272 31.823 0.027 0.000 0.730 158 V HN 0.720 nan 8.190 nan 0.000 0.479 159 R N 0.006 120.513 120.500 0.013 0.000 2.690 159 R HA 0.344 4.685 4.340 0.001 0.000 0.269 159 R C -2.400 173.849 176.300 -0.086 0.000 1.037 159 R CA -0.653 55.416 56.100 -0.051 0.000 0.877 159 R CB 1.709 31.950 30.300 -0.099 0.000 1.255 159 R HN 0.060 nan 8.270 nan 0.000 0.467 160 I N 2.873 123.381 120.570 -0.102 0.000 2.433 160 I HA 0.384 4.555 4.170 0.001 0.000 0.292 160 I C -0.291 175.759 176.117 -0.111 0.000 1.001 160 I CA -0.695 60.532 61.300 -0.121 0.000 1.119 160 I CB 1.659 39.598 38.000 -0.102 0.000 1.289 160 I HN 0.594 nan 8.210 nan 0.000 0.438 161 K N 7.412 127.746 120.400 -0.111 0.000 2.292 161 K HA 0.713 5.034 4.320 0.001 0.000 0.257 161 K C -1.823 174.779 176.600 0.004 0.000 0.940 161 K CA -0.563 55.687 56.287 -0.062 0.000 0.811 161 K CB 1.686 34.145 32.500 -0.068 0.000 1.120 161 K HN 0.575 nan 8.250 nan 0.000 0.428 162 L N 3.487 124.731 121.223 0.035 0.000 2.313 162 L HA 0.409 4.749 4.340 0.001 0.000 0.283 162 L C -0.385 176.562 176.870 0.128 0.000 1.013 162 L CA -1.282 53.610 54.840 0.087 0.000 0.816 162 L CB 1.591 43.685 42.059 0.059 0.000 1.236 162 L HN 0.532 nan 8.230 nan 0.000 0.419 163 K N 4.292 124.784 120.400 0.153 0.000 2.383 163 K HA 0.369 4.690 4.320 0.001 0.000 0.286 163 K C -0.367 176.372 176.600 0.233 0.000 1.051 163 K CA 0.187 56.550 56.287 0.126 0.000 0.974 163 K CB 0.210 32.692 32.500 -0.029 0.000 0.968 163 K HN 0.519 nan 8.250 nan 0.000 0.475 164 I N -1.585 119.124 120.570 0.232 0.000 3.133 164 I HA 0.697 4.867 4.170 0.001 0.000 0.311 164 I C -0.541 175.752 176.117 0.293 0.000 1.072 164 I CA -0.846 60.650 61.300 0.326 0.000 1.015 164 I CB 2.254 40.412 38.000 0.264 0.000 1.233 164 I HN 0.575 nan 8.210 nan 0.000 0.473 165 E N 1.643 122.040 120.200 0.328 0.000 2.392 165 E HA 0.352 4.702 4.350 0.001 0.000 0.281 165 E C -2.952 173.712 176.600 0.107 0.000 1.088 165 E CA -1.665 54.804 56.400 0.115 0.000 0.850 165 E CB 2.424 32.163 29.700 0.065 0.000 1.267 165 E HN 0.384 nan 8.360 nan 0.000 0.438 166 P HA 0.146 nan 4.420 nan 0.000 0.265 166 P C 0.346 177.671 177.300 0.041 0.000 1.222 166 P CA 1.484 64.523 63.100 -0.101 0.000 0.767 166 P CB 0.340 31.869 31.700 -0.284 0.000 0.801 167 G N 2.086 110.963 108.800 0.130 0.000 2.192 167 G HA2 -0.161 3.800 3.960 0.001 0.000 0.193 167 G HA3 -0.161 3.800 3.960 0.001 0.000 0.193 167 G C -0.439 174.623 174.900 0.270 0.000 0.999 167 G CA -0.474 44.715 45.100 0.147 0.000 0.659 167 G HN 0.575 nan 8.290 nan 0.000 0.503 168 W N 1.874 123.195 121.300 0.035 0.000 1.752 168 W HA 0.413 5.074 4.660 0.001 0.000 0.308 168 W C -0.163 176.394 176.519 0.064 0.000 0.978 168 W CA 0.416 57.777 57.345 0.027 0.000 1.401 168 W CB 0.316 29.775 29.460 -0.001 0.000 1.522 168 W HN 0.355 nan 8.180 nan 0.000 0.359 169 D N -1.040 119.335 120.400 -0.042 0.000 2.880 169 D HA 0.051 4.691 4.640 0.001 0.000 0.168 169 D C 1.577 177.778 176.300 -0.166 0.000 1.452 169 D CA 0.319 54.296 54.000 -0.038 0.000 1.553 169 D CB 0.212 41.094 40.800 0.137 0.000 1.386 169 D HN -0.172 nan 8.370 nan 0.000 0.208 170 V N 1.114 120.976 119.914 -0.088 0.000 2.282 170 V HA -0.214 3.906 4.120 0.001 0.000 0.249 170 V C 2.277 178.218 176.094 -0.255 0.000 1.057 170 V CA 2.192 64.430 62.300 -0.103 0.000 1.032 170 V CB -0.770 31.076 31.823 0.038 0.000 0.645 170 V HN 0.239 nan 8.190 nan 0.000 0.447 171 E N 0.266 120.327 120.200 -0.233 0.000 2.012 171 E HA -0.167 4.183 4.350 0.001 0.000 0.197 171 E C 0.413 176.768 176.600 -0.408 0.000 1.007 171 E CA 1.987 58.224 56.400 -0.271 0.000 0.816 171 E CB -2.188 27.390 29.700 -0.204 0.000 0.762 171 E HN 0.509 nan 8.360 nan 0.000 0.451 172 P HA -0.122 nan 4.420 nan 0.000 0.216 172 P C 1.883 178.906 177.300 -0.461 0.000 1.150 172 P CA 1.045 63.724 63.100 -0.702 0.000 0.843 172 P CB -0.108 30.772 31.700 -1.366 0.000 0.787 173 V N 0.276 119.901 119.914 -0.482 0.000 2.307 173 V HA -0.210 3.910 4.120 0.001 0.000 0.245 173 V C 2.928 178.613 176.094 -0.682 0.000 1.045 173 V CA 2.059 64.059 62.300 -0.501 0.000 1.024 173 V CB -1.061 30.450 31.823 -0.520 0.000 0.651 173 V HN 0.077 nan 8.190 nan 0.000 0.449 174 R N 0.625 120.625 120.500 -0.832 0.000 2.083 174 R HA -0.175 4.166 4.340 0.001 0.000 0.237 174 R C 2.286 178.383 176.300 -0.338 0.000 1.137 174 R CA 1.923 57.581 56.100 -0.736 0.000 0.951 174 R CB -0.616 29.429 30.300 -0.425 0.000 0.851 174 R HN 0.428 nan 8.270 nan 0.000 0.434 175 A N 0.353 123.013 122.820 -0.266 0.000 1.917 175 A HA -0.142 4.179 4.320 0.001 0.000 0.219 175 A C 2.317 179.841 177.584 -0.100 0.000 1.182 175 A CA 1.919 53.859 52.037 -0.161 0.000 0.633 175 A CB -0.668 18.240 19.000 -0.153 0.000 0.819 175 A HN 0.266 nan 8.150 nan 0.000 0.448 176 V N -0.533 119.341 119.914 -0.068 0.000 2.379 176 V HA -0.160 3.960 4.120 0.001 0.000 0.245 176 V C 2.663 178.828 176.094 0.119 0.000 1.044 176 V CA 2.083 64.460 62.300 0.129 0.000 1.036 176 V CB -0.739 31.146 31.823 0.102 0.000 0.664 176 V HN 0.509 nan 8.190 nan 0.000 0.453 177 R N 0.655 121.143 120.500 -0.019 0.000 2.083 177 R HA -0.191 4.149 4.340 0.001 0.000 0.237 177 R C 2.288 178.610 176.300 0.036 0.000 1.137 177 R CA 2.159 58.275 56.100 0.027 0.000 0.951 177 R CB -0.776 29.524 30.300 -0.000 0.000 0.851 177 R HN 0.695 nan 8.270 nan 0.000 0.434 178 E N -0.353 119.835 120.200 -0.020 0.000 2.051 178 E HA -0.272 4.078 4.350 0.001 0.000 0.192 178 E C 2.020 178.564 176.600 -0.094 0.000 0.991 178 E CA 1.617 57.995 56.400 -0.036 0.000 0.799 178 E CB -0.118 29.548 29.700 -0.057 0.000 0.748 178 E HN 0.230 nan 8.360 nan 0.000 0.449 179 R N -0.623 119.769 120.500 -0.179 0.000 2.073 179 R HA -0.068 4.272 4.340 0.001 0.000 0.229 179 R C 1.772 177.761 176.300 -0.519 0.000 1.120 179 R CA 1.688 57.530 56.100 -0.429 0.000 0.967 179 R CB -0.308 29.547 30.300 -0.741 0.000 0.862 179 R HN 0.189 nan 8.270 nan 0.000 0.436 180 F N -0.153 119.791 119.950 -0.010 0.000 2.746 180 F HA 0.455 4.982 4.527 0.001 0.000 0.297 180 F C 0.995 176.799 175.800 0.007 0.000 1.113 180 F CA 0.471 58.472 58.000 0.001 0.000 1.367 180 F CB 0.804 39.808 39.000 0.006 0.000 1.111 180 F HN 0.338 nan 8.300 nan 0.000 0.590 181 G N 0.495 109.372 108.800 0.129 0.000 2.555 181 G HA2 -0.174 3.787 3.960 0.001 0.000 0.686 181 G HA3 -0.174 3.787 3.960 0.001 0.000 0.686 181 G C -0.455 174.503 174.900 0.096 0.000 1.275 181 G CA -0.513 44.644 45.100 0.094 0.000 0.871 181 G HN 0.022 nan 8.290 nan 0.000 0.603 182 D N -0.161 120.283 120.400 0.074 0.000 2.349 182 D HA 0.067 4.707 4.640 0.001 0.000 0.215 182 D C 1.596 177.930 176.300 0.057 0.000 1.016 182 D CA 0.929 54.970 54.000 0.069 0.000 0.870 182 D CB 0.173 41.008 40.800 0.060 0.000 0.917 182 D HN 0.547 nan 8.370 nan 0.000 0.524 183 D N 0.448 120.881 120.400 0.056 0.000 2.348 183 D HA -0.013 4.628 4.640 0.001 0.000 0.211 183 D C 0.872 177.196 176.300 0.041 0.000 0.998 183 D CA 0.122 54.148 54.000 0.045 0.000 0.873 183 D CB 0.991 41.816 40.800 0.042 0.000 0.925 183 D HN 0.023 nan 8.370 nan 0.000 0.524 184 V N 1.964 121.907 119.914 0.049 0.000 2.811 184 V HA 0.029 4.150 4.120 0.001 0.000 0.302 184 V C 0.803 176.905 176.094 0.013 0.000 1.063 184 V CA -0.410 61.909 62.300 0.031 0.000 1.088 184 V CB 1.344 33.190 31.823 0.039 0.000 0.982 184 V HN 0.053 nan 8.190 nan 0.000 0.485 185 L N 4.866 126.085 121.223 -0.008 0.000 2.315 185 L HA 0.424 4.764 4.340 0.001 0.000 0.283 185 L C -0.443 176.399 176.870 -0.047 0.000 1.089 185 L CA -0.029 54.793 54.840 -0.030 0.000 0.833 185 L CB 0.654 42.684 42.059 -0.048 0.000 1.170 185 L HN 0.448 nan 8.230 nan 0.000 0.442 186 L N 5.064 126.264 121.223 -0.038 0.000 2.408 186 L HA 0.516 4.857 4.340 0.001 0.000 0.268 186 L C -0.643 176.201 176.870 -0.043 0.000 0.986 186 L CA 0.024 54.840 54.840 -0.040 0.000 0.820 186 L CB 2.037 44.089 42.059 -0.011 0.000 1.303 186 L HN 0.742 nan 8.230 nan 0.000 0.411 187 Q N 3.522 123.288 119.800 -0.056 0.000 2.590 187 Q HA 0.836 5.177 4.340 0.001 0.000 0.295 187 Q C -1.639 174.354 176.000 -0.012 0.000 0.973 187 Q CA -1.059 54.719 55.803 -0.042 0.000 0.768 187 Q CB 2.370 31.050 28.738 -0.097 0.000 1.479 187 Q HN 0.536 nan 8.270 nan 0.000 0.419 188 V N -2.422 117.508 119.914 0.026 0.000 3.102 188 V HA 0.799 4.919 4.120 0.001 0.000 0.312 188 V C -1.648 174.514 176.094 0.113 0.000 1.135 188 V CA -0.667 61.670 62.300 0.062 0.000 1.022 188 V CB 2.111 33.961 31.823 0.045 0.000 1.056 188 V HN 0.914 nan 8.190 nan 0.000 0.436 189 D N 1.133 121.623 120.400 0.150 0.000 2.736 189 D HA 0.733 5.373 4.640 0.001 0.000 0.243 189 D C 0.325 176.755 176.300 0.215 0.000 1.304 189 D CA 0.195 54.315 54.000 0.199 0.000 0.934 189 D CB 2.115 43.054 40.800 0.232 0.000 1.382 189 D HN 0.909 nan 8.370 nan 0.000 0.571 190 A N 3.534 126.504 122.820 0.250 0.000 2.132 190 A HA 0.136 4.456 4.320 0.001 0.000 0.213 190 A C 0.811 178.559 177.584 0.273 0.000 1.154 190 A CA 0.269 52.496 52.037 0.316 0.000 0.753 190 A CB -0.691 18.588 19.000 0.465 0.000 0.826 190 A HN 0.803 nan 8.150 nan 0.000 0.469 191 N N -0.177 118.696 118.700 0.289 0.000 2.714 191 N HA -0.215 4.525 4.740 0.001 0.000 0.252 191 N C 0.423 176.097 175.510 0.274 0.000 1.014 191 N CA 1.230 54.495 53.050 0.358 0.000 0.735 191 N CB -1.648 37.196 38.487 0.595 0.000 0.924 191 N HN 1.045 nan 8.380 nan 0.000 0.540 192 T N -6.089 108.595 114.554 0.217 0.000 6.157 192 T HA -0.349 4.002 4.350 0.001 0.000 0.281 192 T C 1.063 175.851 174.700 0.146 0.000 2.039 192 T CA 1.650 63.850 62.100 0.167 0.000 3.312 192 T CB -1.793 67.124 68.868 0.081 0.000 1.589 192 T HN 0.858 nan 8.240 nan 0.000 1.129 193 A N -0.443 122.472 122.820 0.157 0.000 2.125 193 A HA 0.398 4.718 4.320 0.001 0.000 0.219 193 A C 0.787 178.258 177.584 -0.188 0.000 1.156 193 A CA 1.063 53.080 52.037 -0.034 0.000 0.671 193 A CB -0.421 18.499 19.000 -0.133 0.000 0.794 193 A HN 0.866 nan 8.150 nan 0.000 0.459 194 Y N -0.917 119.407 120.300 0.040 0.000 2.618 194 Y HA 0.555 5.105 4.550 0.001 0.000 0.326 194 Y C 0.940 176.832 175.900 -0.012 0.000 1.168 194 Y CA -0.498 57.611 58.100 0.014 0.000 1.269 194 Y CB 0.763 39.230 38.460 0.012 0.000 1.388 194 Y HN 0.076 nan 8.280 nan 0.000 0.528 195 T N -2.193 112.454 114.554 0.155 0.000 2.907 195 T HA 0.317 4.667 4.350 0.001 0.000 0.290 195 T C 0.249 174.970 174.700 0.035 0.000 1.066 195 T CA -0.775 61.358 62.100 0.056 0.000 1.012 195 T CB 1.197 70.082 68.868 0.029 0.000 1.184 195 T HN 0.501 nan 8.240 nan 0.000 0.522 196 L N 1.753 122.970 121.223 -0.009 0.000 2.131 196 L HA 0.235 4.576 4.340 0.001 0.000 0.210 196 L C 2.426 179.296 176.870 -0.001 0.000 1.092 196 L CA 2.461 57.287 54.840 -0.024 0.000 0.759 196 L CB -1.253 40.785 42.059 -0.036 0.000 0.903 196 L HN 0.999 nan 8.230 nan 0.000 0.435 197 G N -1.371 107.436 108.800 0.013 0.000 2.470 197 G HA2 -0.217 3.743 3.960 0.001 0.000 0.220 197 G HA3 -0.217 3.743 3.960 0.001 0.000 0.220 197 G C 1.046 175.969 174.900 0.038 0.000 1.121 197 G CA 0.705 45.817 45.100 0.020 0.000 0.766 197 G HN 0.439 nan 8.290 nan 0.000 0.553 198 D N 0.740 121.181 120.400 0.068 0.000 2.349 198 D HA 0.179 4.819 4.640 0.001 0.000 0.224 198 D C 2.474 178.805 176.300 0.052 0.000 1.029 198 D CA 0.595 54.663 54.000 0.113 0.000 0.879 198 D CB 0.047 41.017 40.800 0.282 0.000 0.906 198 D HN 0.283 nan 8.370 nan 0.000 0.528 199 A N 2.042 124.870 122.820 0.013 0.000 1.927 199 A HA -0.180 4.141 4.320 0.001 0.000 0.220 199 A C -0.189 177.386 177.584 -0.015 0.000 1.185 199 A CA 1.372 53.398 52.037 -0.018 0.000 0.639 199 A CB -1.365 17.624 19.000 -0.018 0.000 0.820 199 A HN 0.213 nan 8.150 nan 0.000 0.451 200 P HA -0.142 nan 4.420 nan 0.000 0.217 200 P C 1.596 178.901 177.300 0.007 0.000 1.151 200 P CA 1.550 64.652 63.100 0.003 0.000 0.828 200 P CB -0.043 31.663 31.700 0.010 0.000 0.788 201 Q N 0.262 120.076 119.800 0.025 0.000 2.020 201 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 201 Q C 2.128 178.125 176.000 -0.004 0.000 0.982 201 Q CA 1.696 57.522 55.803 0.039 0.000 0.838 201 Q CB -1.384 27.415 28.738 0.101 0.000 0.899 201 Q HN 0.162 nan 8.270 nan 0.000 0.423 202 L N -0.110 121.073 121.223 -0.066 0.000 2.046 202 L HA -0.127 4.214 4.340 0.001 0.000 0.208 202 L C 2.348 179.179 176.870 -0.065 0.000 1.077 202 L CA 1.046 55.804 54.840 -0.138 0.000 0.747 202 L CB -0.873 41.049 42.059 -0.228 0.000 0.896 202 L HN 0.259 nan 8.230 nan 0.000 0.432 203 A N 0.020 122.813 122.820 -0.046 0.000 2.131 203 A HA -0.206 4.115 4.320 0.001 0.000 0.220 203 A C 2.331 179.898 177.584 -0.029 0.000 1.158 203 A CA 1.312 53.328 52.037 -0.035 0.000 0.665 203 A CB -0.571 18.412 19.000 -0.029 0.000 0.795 203 A HN 0.354 nan 8.150 nan 0.000 0.460 204 R N -0.856 119.640 120.500 -0.007 0.000 2.237 204 R HA 0.032 4.373 4.340 0.001 0.000 0.219 204 R C 1.309 177.644 176.300 0.058 0.000 1.080 204 R CA 0.895 57.005 56.100 0.017 0.000 0.995 204 R CB -0.300 30.032 30.300 0.053 0.000 0.875 204 R HN 0.560 nan 8.270 nan 0.000 0.462 205 L N -0.106 121.164 121.223 0.078 0.000 2.418 205 L HA -0.033 4.308 4.340 0.001 0.000 0.218 205 L C 1.260 178.161 176.870 0.052 0.000 1.125 205 L CA 0.222 55.193 54.840 0.218 0.000 0.835 205 L CB -0.223 41.937 42.059 0.169 0.000 0.953 205 L HN -0.001 nan 8.230 nan 0.000 0.454 206 D N 1.068 121.433 120.400 -0.058 0.000 2.268 206 D HA -0.222 4.418 4.640 0.001 0.000 0.189 206 D C -0.439 175.742 176.300 -0.199 0.000 1.010 206 D CA 1.915 55.853 54.000 -0.104 0.000 0.862 206 D CB -1.578 39.158 40.800 -0.107 0.000 0.943 206 D HN 0.265 nan 8.370 nan 0.000 0.451 207 P HA -0.119 nan 4.420 nan 0.000 0.221 207 P C 1.223 178.165 177.300 -0.596 0.000 1.145 207 P CA 0.892 63.649 63.100 -0.572 0.000 0.795 207 P CB -0.357 30.839 31.700 -0.840 0.000 0.775 208 F N -0.636 119.300 119.950 -0.023 0.000 2.771 208 F HA 0.241 4.768 4.527 0.001 0.000 0.299 208 F C 1.775 177.566 175.800 -0.016 0.000 1.177 208 F CA 0.528 58.516 58.000 -0.020 0.000 1.450 208 F CB -1.061 37.923 39.000 -0.026 0.000 1.114 208 F HN -0.014 nan 8.300 nan 0.000 0.587 209 G N 1.584 110.423 108.800 0.065 0.000 2.249 209 G HA2 -0.311 3.649 3.960 0.001 0.000 0.273 209 G HA3 -0.311 3.649 3.960 0.001 0.000 0.273 209 G C 0.204 175.139 174.900 0.058 0.000 1.036 209 G CA -0.297 44.831 45.100 0.047 0.000 0.824 209 G HN 0.310 nan 8.290 nan 0.000 0.504 210 L N -0.545 120.722 121.223 0.073 0.000 2.485 210 L HA 0.142 4.483 4.340 0.001 0.000 0.275 210 L C 2.272 179.153 176.870 0.018 0.000 1.207 210 L CA -0.439 54.430 54.840 0.048 0.000 0.855 210 L CB 0.457 42.550 42.059 0.056 0.000 1.114 210 L HN 0.129 nan 8.230 nan 0.000 0.485 211 L N 3.538 124.757 121.223 -0.006 0.000 2.141 211 L HA -0.067 4.274 4.340 0.001 0.000 0.209 211 L C 0.078 176.947 176.870 -0.001 0.000 1.094 211 L CA 0.945 55.773 54.840 -0.020 0.000 0.763 211 L CB -0.141 41.875 42.059 -0.071 0.000 0.908 211 L HN 0.578 nan 8.230 nan 0.000 0.437 212 L N -3.866 117.362 121.223 0.008 0.000 3.002 212 L HA 0.484 4.825 4.340 0.001 0.000 0.267 212 L C -1.086 175.816 176.870 0.054 0.000 0.997 212 L CA -0.783 54.083 54.840 0.044 0.000 0.961 212 L CB 1.627 43.734 42.059 0.081 0.000 1.502 212 L HN -0.136 nan 8.230 nan 0.000 0.408 213 I N 0.647 121.262 120.570 0.075 0.000 2.410 213 I HA 0.540 4.711 4.170 0.001 0.000 0.286 213 I C -0.586 175.610 176.117 0.132 0.000 1.009 213 I CA -0.014 61.334 61.300 0.079 0.000 1.111 213 I CB 1.414 39.434 38.000 0.033 0.000 1.262 213 I HN 0.857 nan 8.210 nan 0.000 0.443 214 E N 6.188 126.490 120.200 0.171 0.000 2.200 214 E HA 0.150 4.500 4.350 0.001 0.000 0.283 214 E C -0.254 176.469 176.600 0.206 0.000 1.015 214 E CA -0.539 55.990 56.400 0.215 0.000 0.819 214 E CB 0.916 30.799 29.700 0.305 0.000 1.081 214 E HN 0.683 nan 8.360 nan 0.000 0.397 215 Q N 3.735 123.644 119.800 0.182 0.000 2.437 215 Q HA -0.161 4.179 4.340 0.001 0.000 0.354 215 Q C -2.009 174.184 176.000 0.322 0.000 1.402 215 Q CA 0.577 56.514 55.803 0.223 0.000 1.020 215 Q CB -0.362 28.461 28.738 0.141 0.000 1.220 215 Q HN 0.522 nan 8.270 nan 0.000 0.368 216 P HA -0.116 nan 4.420 nan 0.000 0.218 216 P C 0.155 177.586 177.300 0.219 0.000 1.149 216 P CA 1.260 64.498 63.100 0.231 0.000 0.817 216 P CB 0.194 31.924 31.700 0.051 0.000 0.785 217 L N -0.713 120.606 121.223 0.160 0.000 2.298 217 L HA 0.369 4.710 4.340 0.001 0.000 0.268 217 L C 0.933 177.935 176.870 0.220 0.000 1.010 217 L CA -1.527 53.350 54.840 0.062 0.000 0.812 217 L CB 0.453 42.333 42.059 -0.298 0.000 1.331 217 L HN -0.106 nan 8.230 nan 0.000 0.450 218 E N -0.133 120.138 120.200 0.118 0.000 2.436 218 E HA -0.096 4.255 4.350 0.001 0.000 0.262 218 E C 0.500 177.157 176.600 0.095 0.000 1.063 218 E CA -0.191 56.256 56.400 0.078 0.000 0.944 218 E CB 0.819 30.535 29.700 0.028 0.000 0.950 218 E HN 0.721 nan 8.360 nan 0.000 0.444 219 E N 1.568 121.769 120.200 0.002 0.000 2.130 219 E HA -0.291 4.059 4.350 0.001 0.000 0.196 219 E C 1.031 177.619 176.600 -0.021 0.000 0.998 219 E CA 1.970 58.343 56.400 -0.045 0.000 0.806 219 E CB 0.094 29.723 29.700 -0.118 0.000 0.738 219 E HN 0.646 nan 8.360 nan 0.000 0.459 220 E N 0.602 120.798 120.200 -0.006 0.000 2.435 220 E HA -0.022 4.328 4.350 0.001 0.000 0.195 220 E C 0.050 176.668 176.600 0.030 0.000 1.029 220 E CA 0.545 56.944 56.400 -0.003 0.000 0.865 220 E CB 0.094 29.787 29.700 -0.012 0.000 0.833 220 E HN 0.107 nan 8.360 nan 0.000 0.510 221 D N 0.453 120.900 120.400 0.078 0.000 2.558 221 D HA 0.052 4.693 4.640 0.001 0.000 0.221 221 D C 0.633 177.073 176.300 0.233 0.000 1.143 221 D CA -0.074 53.995 54.000 0.115 0.000 1.010 221 D CB 0.408 41.252 40.800 0.074 0.000 1.068 221 D HN -0.152 nan 8.370 nan 0.000 0.511 222 V N 2.661 122.649 119.914 0.123 0.000 2.346 222 V HA -0.178 3.942 4.120 0.001 0.000 0.244 222 V C 2.567 178.728 176.094 0.113 0.000 1.037 222 V CA 0.970 63.334 62.300 0.107 0.000 1.029 222 V CB -0.446 31.387 31.823 0.018 0.000 0.663 222 V HN 0.509 nan 8.190 nan 0.000 0.454 223 L N 0.724 121.985 121.223 0.062 0.000 2.079 223 L HA -0.140 4.200 4.340 0.001 0.000 0.210 223 L C 2.624 179.518 176.870 0.040 0.000 1.081 223 L CA 1.826 56.690 54.840 0.040 0.000 0.752 223 L CB -1.125 40.945 42.059 0.018 0.000 0.896 223 L HN 0.498 nan 8.230 nan 0.000 0.433 224 G N -1.465 107.354 108.800 0.033 0.000 2.432 224 G HA2 -0.266 3.694 3.960 0.001 0.000 0.219 224 G HA3 -0.266 3.694 3.960 0.001 0.000 0.219 224 G C 1.158 176.022 174.900 -0.060 0.000 1.135 224 G CA 0.719 45.801 45.100 -0.030 0.000 0.767 224 G HN 0.412 nan 8.290 nan 0.000 0.550 225 H N 0.506 119.576 119.070 0.001 0.000 2.357 225 H HA 0.174 4.730 4.556 0.001 0.000 0.301 225 H C 2.866 178.192 175.328 -0.003 0.000 1.082 225 H CA 1.411 57.459 56.048 0.002 0.000 1.342 225 H CB -0.013 29.750 29.762 0.001 0.000 1.389 225 H HN 0.383 nan 8.280 nan 0.000 0.511 226 A N 0.778 123.666 122.820 0.113 0.000 1.933 226 A HA -0.185 4.135 4.320 0.001 0.000 0.218 226 A C 2.202 179.803 177.584 0.028 0.000 1.175 226 A CA 1.593 53.663 52.037 0.055 0.000 0.628 226 A CB -0.180 18.840 19.000 0.033 0.000 0.814 226 A HN 0.296 nan 8.150 nan 0.000 0.444 227 E N -0.346 119.862 120.200 0.014 0.000 2.031 227 E HA -0.170 4.180 4.350 0.001 0.000 0.193 227 E C 2.018 178.613 176.600 -0.010 0.000 0.994 227 E CA 1.302 57.700 56.400 -0.002 0.000 0.800 227 E CB -0.578 29.115 29.700 -0.012 0.000 0.752 227 E HN 0.472 nan 8.360 nan 0.000 0.447 228 L N 1.077 122.284 121.223 -0.026 0.000 2.013 228 L HA -0.196 4.144 4.340 0.001 0.000 0.212 228 L C 2.207 179.070 176.870 -0.012 0.000 1.073 228 L CA 2.499 57.317 54.840 -0.036 0.000 0.753 228 L CB -0.917 41.093 42.059 -0.082 0.000 0.890 228 L HN 0.089 nan 8.230 nan 0.000 0.432 229 A N -0.729 122.099 122.820 0.012 0.000 1.978 229 A HA -0.239 4.081 4.320 0.001 0.000 0.220 229 A C 2.426 180.014 177.584 0.007 0.000 1.170 229 A CA 1.843 53.892 52.037 0.019 0.000 0.636 229 A CB -0.594 18.427 19.000 0.035 0.000 0.810 229 A HN 0.548 nan 8.150 nan 0.000 0.448 230 R N -1.031 119.471 120.500 0.003 0.000 2.148 230 R HA -0.005 4.336 4.340 0.001 0.000 0.227 230 R C 2.230 178.526 176.300 -0.007 0.000 1.103 230 R CA 1.233 57.332 56.100 -0.001 0.000 0.983 230 R CB -0.137 30.162 30.300 -0.002 0.000 0.874 230 R HN 0.485 nan 8.270 nan 0.000 0.451 231 R N 0.161 120.654 120.500 -0.010 0.000 2.210 231 R HA 0.145 4.485 4.340 0.001 0.000 0.203 231 R C 0.994 177.283 176.300 -0.019 0.000 1.010 231 R CA 0.507 56.598 56.100 -0.015 0.000 1.008 231 R CB 0.170 30.459 30.300 -0.018 0.000 0.923 231 R HN 0.229 nan 8.270 nan 0.000 0.469 232 I N -3.192 117.367 120.570 -0.018 0.000 2.957 232 I HA 0.275 4.446 4.170 0.001 0.000 0.310 232 I C 0.280 176.388 176.117 -0.015 0.000 1.063 232 I CA -0.889 60.398 61.300 -0.022 0.000 1.033 232 I CB 2.186 40.169 38.000 -0.028 0.000 1.230 232 I HN -0.210 nan 8.210 nan 0.000 0.447 233 Q N 0.813 120.601 119.800 -0.021 0.000 2.302 233 Q HA 0.131 4.471 4.340 0.001 0.000 0.202 233 Q C 0.110 176.105 176.000 -0.008 0.000 0.936 233 Q CA 0.610 56.403 55.803 -0.018 0.000 0.886 233 Q CB 0.435 29.156 28.738 -0.029 0.000 0.986 233 Q HN 0.784 nan 8.270 nan 0.000 0.487 234 T N 3.274 117.825 114.554 -0.005 0.000 2.916 234 T HA 0.142 4.493 4.350 0.001 0.000 0.303 234 T C -2.447 172.264 174.700 0.019 0.000 1.025 234 T CA -1.041 61.064 62.100 0.008 0.000 1.142 234 T CB 0.771 69.647 68.868 0.013 0.000 0.947 234 T HN -0.010 nan 8.240 nan 0.000 0.544 235 P HA 0.210 nan 4.420 nan 0.000 0.271 235 P C -0.367 176.969 177.300 0.059 0.000 1.216 235 P CA -0.531 62.593 63.100 0.040 0.000 0.776 235 P CB 0.369 32.093 31.700 0.041 0.000 0.881 236 I N 2.392 123.002 120.570 0.067 0.000 2.428 236 I HA 0.199 4.369 4.170 0.001 0.000 0.289 236 I C 0.598 176.768 176.117 0.089 0.000 1.019 236 I CA -0.623 60.733 61.300 0.093 0.000 1.351 236 I CB 0.335 38.403 38.000 0.114 0.000 1.412 236 I HN 0.403 nan 8.210 nan 0.000 0.513 237 C N 7.813 127.179 119.300 0.110 0.000 2.547 237 C HA 0.697 5.158 4.460 0.001 0.000 0.313 237 C C -0.520 174.501 174.990 0.052 0.000 1.191 237 C CA -0.595 58.496 59.018 0.122 0.000 1.474 237 C CB 0.536 28.437 27.740 0.268 0.000 2.081 237 C HN 0.701 nan 8.230 nan 0.000 0.476 238 L N 5.072 126.273 121.223 -0.037 0.000 2.334 238 L HA 0.519 4.860 4.340 0.001 0.000 0.276 238 L C 0.266 177.080 176.870 -0.094 0.000 1.014 238 L CA -0.169 54.601 54.840 -0.116 0.000 0.815 238 L CB 1.709 43.642 42.059 -0.210 0.000 1.268 238 L HN 0.776 nan 8.230 nan 0.000 0.428 239 D N 0.575 120.939 120.400 -0.060 0.000 3.074 239 D HA -0.023 4.618 4.640 0.001 0.000 0.227 239 D C 1.421 177.701 176.300 -0.033 0.000 1.553 239 D CA 0.379 54.364 54.000 -0.025 0.000 1.347 239 D CB 0.320 41.178 40.800 0.098 0.000 1.021 239 D HN 0.526 nan 8.370 nan 0.000 0.260 240 E N 0.307 120.471 120.200 -0.060 0.000 2.147 240 E HA -0.135 4.215 4.350 0.001 0.000 0.199 240 E C 2.109 178.623 176.600 -0.143 0.000 1.005 240 E CA 1.868 58.151 56.400 -0.195 0.000 0.810 240 E CB -0.108 29.393 29.700 -0.331 0.000 0.736 240 E HN 0.148 nan 8.360 nan 0.000 0.460 241 S N 0.072 115.692 115.700 -0.134 0.000 2.402 241 S HA -0.044 4.427 4.470 0.001 0.000 0.229 241 S C 0.785 175.323 174.600 -0.104 0.000 1.021 241 S CA 0.411 58.535 58.200 -0.126 0.000 0.974 241 S CB 0.030 63.130 63.200 -0.166 0.000 0.800 241 S HN 0.161 nan 8.310 nan 0.000 0.484 242 I N 3.763 124.273 120.570 -0.100 0.000 2.349 242 I HA 0.043 4.214 4.170 0.001 0.000 0.302 242 I C 1.160 177.240 176.117 -0.062 0.000 1.180 242 I CA 0.033 61.282 61.300 -0.086 0.000 1.405 242 I CB -0.707 37.233 38.000 -0.100 0.000 1.474 242 I HN 0.104 nan 8.210 nan 0.000 0.632 243 V N 2.515 122.396 119.914 -0.055 0.000 3.647 243 V HA 0.289 4.410 4.120 0.001 0.000 0.279 243 V C 0.681 176.756 176.094 -0.032 0.000 1.314 243 V CA 0.419 62.695 62.300 -0.040 0.000 1.125 243 V CB -0.538 31.260 31.823 -0.041 0.000 0.907 243 V HN 0.720 nan 8.190 nan 0.000 0.434 244 S N -1.878 113.801 115.700 -0.035 0.000 2.615 244 S HA 0.755 5.226 4.470 0.001 0.000 0.268 244 S C 0.557 175.140 174.600 -0.028 0.000 1.146 244 S CA -0.008 58.178 58.200 -0.025 0.000 0.818 244 S CB 1.106 64.295 63.200 -0.019 0.000 1.111 244 S HN 0.941 nan 8.310 nan 0.000 0.465 245 A N 1.080 123.891 122.820 -0.014 0.000 1.972 245 A HA 0.009 4.330 4.320 0.001 0.000 0.219 245 A C 2.098 179.673 177.584 -0.015 0.000 1.169 245 A CA 1.614 53.645 52.037 -0.010 0.000 0.635 245 A CB -0.783 18.223 19.000 0.010 0.000 0.810 245 A HN 0.838 nan 8.150 nan 0.000 0.446 246 R N -0.396 120.095 120.500 -0.015 0.000 2.090 246 R HA -0.033 4.308 4.340 0.001 0.000 0.228 246 R C 2.249 178.527 176.300 -0.036 0.000 1.110 246 R CA 1.245 57.334 56.100 -0.019 0.000 0.973 246 R CB -0.357 29.935 30.300 -0.013 0.000 0.869 246 R HN 0.422 nan 8.270 nan 0.000 0.440 247 A N 0.884 123.680 122.820 -0.040 0.000 1.902 247 A HA -0.107 4.213 4.320 0.001 0.000 0.217 247 A C 2.346 179.888 177.584 -0.070 0.000 1.181 247 A CA 1.663 53.668 52.037 -0.053 0.000 0.623 247 A CB -0.725 18.243 19.000 -0.054 0.000 0.818 247 A HN 0.524 nan 8.150 nan 0.000 0.443 248 A N -0.129 122.649 122.820 -0.070 0.000 1.902 248 A HA 0.156 4.477 4.320 0.001 0.000 0.217 248 A C 2.522 180.035 177.584 -0.119 0.000 1.181 248 A CA 2.146 54.129 52.037 -0.089 0.000 0.623 248 A CB -1.056 17.896 19.000 -0.080 0.000 0.818 248 A HN 1.058 nan 8.150 nan 0.000 0.443 249 A N 0.086 122.843 122.820 -0.105 0.000 1.877 249 A HA -0.197 4.124 4.320 0.001 0.000 0.216 249 A C 1.799 179.281 177.584 -0.170 0.000 1.186 249 A CA 1.984 53.923 52.037 -0.163 0.000 0.620 249 A CB -0.668 18.295 19.000 -0.061 0.000 0.822 249 A HN 0.460 nan 8.150 nan 0.000 0.443 250 D N 0.107 120.446 120.400 -0.102 0.000 2.092 250 D HA -0.089 4.551 4.640 0.001 0.000 0.193 250 D C 2.279 178.524 176.300 -0.093 0.000 0.994 250 D CA 1.765 55.715 54.000 -0.082 0.000 0.828 250 D CB -0.587 40.179 40.800 -0.056 0.000 0.963 250 D HN 0.409 nan 8.370 nan 0.000 0.450 251 A N 0.549 123.312 122.820 -0.096 0.000 1.908 251 A HA -0.167 4.153 4.320 0.001 0.000 0.218 251 A C 2.414 179.936 177.584 -0.103 0.000 1.181 251 A CA 1.066 53.049 52.037 -0.090 0.000 0.627 251 A CB -0.789 18.152 19.000 -0.098 0.000 0.818 251 A HN 0.208 nan 8.150 nan 0.000 0.445 252 I N -0.071 120.407 120.570 -0.154 0.000 2.099 252 I HA -0.332 3.839 4.170 0.001 0.000 0.239 252 I C 2.420 178.440 176.117 -0.162 0.000 1.066 252 I CA 2.055 63.245 61.300 -0.185 0.000 1.324 252 I CB -0.295 37.508 38.000 -0.328 0.000 1.037 252 I HN 0.334 nan 8.210 nan 0.000 0.401 253 K N 0.802 121.090 120.400 -0.187 0.000 2.160 253 K HA -0.157 4.164 4.320 0.001 0.000 0.206 253 K C 1.802 178.365 176.600 -0.062 0.000 1.047 253 K CA 1.326 57.546 56.287 -0.112 0.000 0.930 253 K CB -0.368 32.082 32.500 -0.084 0.000 0.720 253 K HN 0.333 nan 8.250 nan 0.000 0.450 254 L N 0.027 121.215 121.223 -0.058 0.000 2.554 254 L HA 0.118 4.458 4.340 0.001 0.000 0.226 254 L C 1.164 178.023 176.870 -0.020 0.000 1.137 254 L CA 0.416 55.238 54.840 -0.031 0.000 0.863 254 L CB -0.251 41.794 42.059 -0.023 0.000 0.985 254 L HN 0.517 nan 8.230 nan 0.000 0.451 255 G N -0.112 108.671 108.800 -0.028 0.000 2.143 255 G HA2 -0.332 3.629 3.960 0.001 0.000 0.248 255 G HA3 -0.332 3.629 3.960 0.001 0.000 0.248 255 G C 0.915 175.816 174.900 0.002 0.000 0.991 255 G CA 0.389 45.481 45.100 -0.014 0.000 0.689 255 G HN 0.443 nan 8.290 nan 0.000 0.522 256 A N -1.419 121.400 122.820 -0.002 0.000 2.169 256 A HA 0.635 4.956 4.320 0.001 0.000 0.212 256 A C 1.123 178.714 177.584 0.013 0.000 1.153 256 A CA 1.605 53.659 52.037 0.029 0.000 0.756 256 A CB 0.463 19.471 19.000 0.013 0.000 0.813 256 A HN 1.662 nan 8.150 nan 0.000 0.471 257 V N -1.473 118.430 119.914 -0.018 0.000 3.012 257 V HA 0.384 4.505 4.120 0.001 0.000 0.307 257 V C -0.308 175.778 176.094 -0.014 0.000 1.166 257 V CA -0.458 61.828 62.300 -0.024 0.000 0.974 257 V CB 2.074 33.857 31.823 -0.066 0.000 1.040 257 V HN 0.434 nan 8.190 nan 0.000 0.428 258 Q N 3.381 123.186 119.800 0.008 0.000 2.342 258 Q HA 0.511 4.851 4.340 0.001 0.000 0.261 258 Q C -0.569 175.450 176.000 0.031 0.000 0.841 258 Q CA 0.317 56.131 55.803 0.018 0.000 0.969 258 Q CB 1.591 30.347 28.738 0.030 0.000 1.136 258 Q HN 0.696 nan 8.270 nan 0.000 0.528 259 I N 0.796 121.399 120.570 0.055 0.000 2.534 259 I HA 0.290 4.460 4.170 0.001 0.000 0.288 259 I C -1.065 175.090 176.117 0.064 0.000 1.077 259 I CA -0.797 60.565 61.300 0.103 0.000 1.051 259 I CB 2.546 40.678 38.000 0.220 0.000 1.234 259 I HN -0.259 nan 8.210 nan 0.000 0.425 260 V N 5.321 125.212 119.914 -0.038 0.000 2.483 260 V HA 0.382 4.503 4.120 0.001 0.000 0.295 260 V C -0.120 175.698 176.094 -0.460 0.000 1.035 260 V CA -0.718 61.475 62.300 -0.178 0.000 0.896 260 V CB 1.948 33.665 31.823 -0.177 0.000 0.986 260 V HN 0.705 nan 8.190 nan 0.000 0.447 261 N N 5.204 123.573 118.700 -0.552 0.000 2.426 261 N HA 0.361 5.102 4.740 0.001 0.000 0.257 261 N C -0.833 174.365 175.510 -0.520 0.000 1.002 261 N CA -0.299 52.161 53.050 -0.983 0.000 0.942 261 N CB 0.960 38.909 38.487 -0.896 0.000 1.112 261 N HN 0.601 nan 8.380 nan 0.000 0.499 262 I N 2.647 122.967 120.570 -0.418 0.000 2.325 262 I HA 0.226 4.396 4.170 0.001 0.000 0.291 262 I C 0.450 176.501 176.117 -0.109 0.000 1.019 262 I CA -0.420 60.785 61.300 -0.158 0.000 1.302 262 I CB 0.909 38.914 38.000 0.008 0.000 1.401 262 I HN 0.262 nan 8.210 nan 0.000 0.485 263 K N 8.078 128.416 120.400 -0.104 0.000 2.559 263 K HA 0.335 4.656 4.320 0.001 0.000 0.249 263 K C -1.959 174.558 176.600 -0.138 0.000 0.958 263 K CA -1.613 54.613 56.287 -0.102 0.000 0.901 263 K CB 2.215 34.674 32.500 -0.069 0.000 1.124 263 K HN 0.166 nan 8.250 nan 0.000 0.437 264 P HA -0.196 nan 4.420 nan 0.000 0.214 264 P C 1.183 178.316 177.300 -0.278 0.000 1.163 264 P CA 1.362 64.200 63.100 -0.437 0.000 0.889 264 P CB 0.246 31.216 31.700 -1.215 0.000 0.790 265 G N -0.321 108.363 108.800 -0.194 0.000 2.422 265 G HA2 -0.265 3.695 3.960 0.001 0.000 0.218 265 G HA3 -0.265 3.695 3.960 0.001 0.000 0.218 265 G C 1.816 176.694 174.900 -0.037 0.000 1.146 265 G CA 0.549 45.602 45.100 -0.078 0.000 0.769 265 G HN 0.223 nan 8.290 nan 0.000 0.547 266 R N 0.360 120.841 120.500 -0.032 0.000 2.096 266 R HA -0.063 4.277 4.340 0.001 0.000 0.235 266 R C 2.446 178.743 176.300 -0.006 0.000 1.127 266 R CA 1.800 57.912 56.100 0.021 0.000 0.968 266 R CB -0.252 30.084 30.300 0.061 0.000 0.861 266 R HN 0.420 nan 8.270 nan 0.000 0.440 267 V N -3.044 116.847 119.914 -0.037 0.000 3.633 267 V HA 0.395 4.515 4.120 0.001 0.000 0.283 267 V C 0.787 176.867 176.094 -0.024 0.000 1.305 267 V CA 0.619 62.899 62.300 -0.033 0.000 1.153 267 V CB 0.277 32.074 31.823 -0.043 0.000 0.950 267 V HN 0.461 nan 8.190 nan 0.000 0.432 268 G N -1.463 107.324 108.800 -0.021 0.000 2.144 268 G HA2 0.312 4.273 3.960 0.001 0.000 0.218 268 G HA3 0.312 4.273 3.960 0.001 0.000 0.218 268 G C 0.822 175.726 174.900 0.006 0.000 0.988 268 G CA -0.142 44.961 45.100 0.005 0.000 0.659 268 G HN 2.341 nan 8.290 nan 0.000 0.522 269 G N -2.497 106.277 108.800 -0.043 0.000 2.334 269 G HA2 0.354 4.314 3.960 0.001 0.000 0.566 269 G HA3 0.354 4.314 3.960 0.001 0.000 0.566 269 G C 0.098 174.939 174.900 -0.098 0.000 1.413 269 G CA 0.211 45.301 45.100 -0.016 0.000 0.993 269 G HN 0.624 nan 8.290 nan 0.000 0.642 270 Y N 0.210 120.567 120.300 0.096 0.000 2.207 270 Y HA -0.064 4.486 4.550 0.001 0.000 0.287 270 Y C 3.012 178.948 175.900 0.060 0.000 1.156 270 Y CA 2.081 60.243 58.100 0.103 0.000 1.182 270 Y CB -0.232 38.337 38.460 0.180 0.000 0.979 270 Y HN 0.431 nan 8.280 nan 0.000 0.521 271 L N -0.610 120.708 121.223 0.157 0.000 2.017 271 L HA -0.211 4.130 4.340 0.001 0.000 0.208 271 L C 2.482 179.387 176.870 0.059 0.000 1.073 271 L CA 1.684 56.573 54.840 0.081 0.000 0.745 271 L CB -0.500 41.589 42.059 0.050 0.000 0.894 271 L HN 0.135 nan 8.230 nan 0.000 0.432 272 E N 0.676 120.900 120.200 0.040 0.000 2.077 272 E HA -0.190 4.161 4.350 0.001 0.000 0.193 272 E C 2.131 178.749 176.600 0.029 0.000 0.989 272 E CA 1.488 57.903 56.400 0.025 0.000 0.800 272 E CB -0.163 29.541 29.700 0.007 0.000 0.746 272 E HN 0.344 nan 8.360 nan 0.000 0.452 273 A N 1.210 124.037 122.820 0.012 0.000 1.986 273 A HA -0.242 4.078 4.320 0.001 0.000 0.220 273 A C 2.274 179.933 177.584 0.124 0.000 1.171 273 A CA 1.828 53.885 52.037 0.033 0.000 0.640 273 A CB -0.661 18.320 19.000 -0.032 0.000 0.811 273 A HN 0.220 nan 8.150 nan 0.000 0.451 274 R N -0.237 120.336 120.500 0.122 0.000 2.075 274 R HA -0.073 4.267 4.340 0.001 0.000 0.232 274 R C 2.272 178.669 176.300 0.160 0.000 1.126 274 R CA 1.339 57.525 56.100 0.144 0.000 0.963 274 R CB -0.318 30.037 30.300 0.092 0.000 0.858 274 R HN 0.575 nan 8.270 nan 0.000 0.435 275 R N -0.041 120.520 120.500 0.102 0.000 2.091 275 R HA -0.091 4.249 4.340 0.001 0.000 0.238 275 R C 2.320 178.668 176.300 0.079 0.000 1.136 275 R CA 1.586 57.735 56.100 0.082 0.000 0.959 275 R CB -0.344 29.987 30.300 0.051 0.000 0.856 275 R HN 0.083 nan 8.270 nan 0.000 0.437 276 V N 0.796 120.750 119.914 0.067 0.000 2.343 276 V HA -0.298 3.822 4.120 0.001 0.000 0.247 276 V C 2.493 178.602 176.094 0.026 0.000 1.051 276 V CA 2.055 64.373 62.300 0.029 0.000 1.036 276 V CB -0.902 30.921 31.823 -0.000 0.000 0.654 276 V HN 0.477 nan 8.190 nan 0.000 0.451 277 H N 0.612 119.667 119.070 -0.024 0.000 2.319 277 H HA -0.211 4.345 4.556 0.001 0.000 0.299 277 H C 2.064 177.370 175.328 -0.038 0.000 1.092 277 H CA 2.338 58.342 56.048 -0.073 0.000 1.302 277 H CB -0.223 29.576 29.762 0.061 0.000 1.373 277 H HN 0.398 nan 8.280 nan 0.000 0.497 278 D N 0.386 120.876 120.400 0.151 0.000 2.104 278 D HA -0.120 4.521 4.640 0.001 0.000 0.194 278 D C 2.608 178.901 176.300 -0.011 0.000 0.994 278 D CA 1.193 55.242 54.000 0.083 0.000 0.830 278 D CB -0.370 40.516 40.800 0.143 0.000 0.959 278 D HN 0.245 nan 8.370 nan 0.000 0.452 279 V N 0.522 120.447 119.914 0.018 0.000 2.343 279 V HA -0.270 3.850 4.120 0.001 0.000 0.247 279 V C 2.683 178.829 176.094 0.086 0.000 1.051 279 V CA 1.280 63.616 62.300 0.059 0.000 1.036 279 V CB -0.436 31.427 31.823 0.068 0.000 0.654 279 V HN 0.299 nan 8.190 nan 0.000 0.451 280 C N 0.046 119.333 119.300 -0.022 0.000 2.432 280 C HA -0.093 4.368 4.460 0.001 0.000 0.277 280 C C 3.108 178.058 174.990 -0.066 0.000 1.249 280 C CA 0.752 59.742 59.018 -0.047 0.000 1.725 280 C CB -1.359 26.290 27.740 -0.152 0.000 2.028 280 C HN 0.636 nan 8.230 nan 0.000 0.477 281 A N 0.659 123.370 122.820 -0.183 0.000 1.917 281 A HA -0.075 4.246 4.320 0.001 0.000 0.219 281 A C 2.334 179.857 177.584 -0.103 0.000 1.182 281 A CA 2.342 54.269 52.037 -0.183 0.000 0.633 281 A CB -0.974 17.858 19.000 -0.280 0.000 0.819 281 A HN 0.641 nan 8.150 nan 0.000 0.448 282 A N -2.091 120.667 122.820 -0.104 0.000 2.070 282 A HA -0.140 4.180 4.320 0.001 0.000 0.220 282 A C 1.808 179.222 177.584 -0.284 0.000 1.159 282 A CA 1.405 53.338 52.037 -0.174 0.000 0.656 282 A CB -0.650 18.228 19.000 -0.203 0.000 0.800 282 A HN 0.685 nan 8.150 nan 0.000 0.453 283 H N -1.573 117.465 119.070 -0.053 0.000 2.586 283 H HA 0.248 4.805 4.556 0.001 0.000 0.273 283 H C 1.517 176.819 175.328 -0.042 0.000 0.997 283 H CA 0.502 56.525 56.048 -0.042 0.000 1.177 283 H CB 0.243 29.979 29.762 -0.044 0.000 1.471 283 H HN 0.589 nan 8.280 nan 0.000 0.538 284 G N 1.781 110.597 108.800 0.027 0.000 2.176 284 G HA2 -0.241 3.720 3.960 0.001 0.000 0.252 284 G HA3 -0.241 3.720 3.960 0.001 0.000 0.252 284 G C 0.009 174.912 174.900 0.005 0.000 1.024 284 G CA -0.015 45.087 45.100 0.004 0.000 0.755 284 G HN 0.187 nan 8.290 nan 0.000 0.507 285 I N 1.400 121.970 120.570 -0.001 0.000 2.297 285 I HA 0.308 4.478 4.170 0.001 0.000 0.291 285 I C -1.938 174.140 176.117 -0.065 0.000 1.033 285 I CA -3.308 57.980 61.300 -0.020 0.000 1.253 285 I CB 0.867 38.851 38.000 -0.025 0.000 1.396 285 I HN -0.134 nan 8.210 nan 0.000 0.476 286 P HA 0.165 nan 4.420 nan 0.000 0.268 286 P C -0.327 176.944 177.300 -0.048 0.000 1.205 286 P CA 0.015 63.094 63.100 -0.036 0.000 0.771 286 P CB 0.901 32.622 31.700 0.035 0.000 0.858 287 V N 0.639 120.469 119.914 -0.139 0.000 3.126 287 V HA 0.914 5.035 4.120 0.001 0.000 0.314 287 V C -1.395 174.678 176.094 -0.036 0.000 1.138 287 V CA -0.865 61.290 62.300 -0.241 0.000 1.034 287 V CB 2.572 34.046 31.823 -0.581 0.000 1.075 287 V HN 0.763 nan 8.190 nan 0.000 0.442 288 W N 0.128 121.371 121.300 -0.096 0.000 3.118 288 W HA 0.667 5.328 4.660 0.001 0.000 0.328 288 W C -1.424 175.301 176.519 0.343 0.000 1.239 288 W CA -1.378 56.085 57.345 0.196 0.000 1.176 288 W CB 1.015 30.557 29.460 0.137 0.000 1.433 288 W HN 0.889 nan 8.180 nan 0.000 0.562 289 C N 2.923 122.605 119.300 0.637 0.000 2.394 289 C HA 0.696 5.156 4.460 0.001 0.000 0.362 289 C C 1.189 176.309 174.990 0.216 0.000 1.268 289 C CA 0.634 59.859 59.018 0.345 0.000 1.828 289 C CB -0.656 27.199 27.740 0.191 0.000 2.442 289 C HN 0.813 nan 8.230 nan 0.000 0.549 290 G N 3.963 112.744 108.800 -0.032 0.000 2.599 290 G HA2 0.577 4.538 3.960 0.001 0.000 0.264 290 G HA3 0.577 4.538 3.960 0.001 0.000 0.264 290 G C -0.003 174.930 174.900 0.056 0.000 1.200 290 G CA 0.134 45.229 45.100 -0.009 0.000 0.896 290 G HN 1.236 nan 8.290 nan 0.000 0.536 291 G N -0.845 107.993 108.800 0.063 0.000 2.563 291 G HA2 0.498 4.459 3.960 0.001 0.000 0.302 291 G HA3 0.498 4.459 3.960 0.001 0.000 0.302 291 G C -0.217 174.647 174.900 -0.060 0.000 1.301 291 G CA -0.616 44.491 45.100 0.012 0.000 0.965 291 G HN 0.387 nan 8.290 nan 0.000 0.480 292 M N 2.368 121.903 119.600 -0.109 0.000 3.002 292 M HA 0.268 4.749 4.480 0.001 0.000 0.398 292 M C 0.570 176.735 176.300 -0.225 0.000 1.366 292 M CA -0.235 54.965 55.300 -0.166 0.000 0.824 292 M CB -0.372 32.133 32.600 -0.157 0.000 1.414 292 M HN 0.659 nan 8.290 nan 0.000 0.501 293 I N 0.625 120.968 120.570 -0.377 0.000 6.679 293 I HA -0.329 3.841 4.170 0.001 0.000 0.126 293 I C -0.188 175.807 176.117 -0.204 0.000 1.811 293 I CA 0.585 61.482 61.300 -0.672 0.000 2.117 293 I CB -1.601 35.876 38.000 -0.873 0.000 3.492 293 I HN 0.362 nan 8.210 nan 0.000 0.193 294 E N 1.095 121.256 120.200 -0.065 0.000 2.371 294 E HA 0.405 4.756 4.350 0.001 0.000 0.257 294 E C 0.991 177.684 176.600 0.156 0.000 1.134 294 E CA 0.147 56.568 56.400 0.035 0.000 0.919 294 E CB 0.598 30.305 29.700 0.011 0.000 1.025 294 E HN 0.409 nan 8.360 nan 0.000 0.438 295 T N -1.923 112.673 114.554 0.070 0.000 2.729 295 T HA 0.225 4.575 4.350 0.001 0.000 0.298 295 T C 1.466 176.208 174.700 0.070 0.000 1.013 295 T CA -0.305 61.809 62.100 0.023 0.000 0.957 295 T CB 0.762 69.559 68.868 -0.119 0.000 1.130 295 T HN 0.478 nan 8.240 nan 0.000 0.526 296 G N -0.152 108.703 108.800 0.092 0.000 2.475 296 G HA2 -0.131 3.830 3.960 0.001 0.000 0.220 296 G HA3 -0.131 3.830 3.960 0.001 0.000 0.220 296 G C 1.410 176.377 174.900 0.112 0.000 1.125 296 G CA 1.000 46.228 45.100 0.213 0.000 0.755 296 G HN 0.689 nan 8.290 nan 0.000 0.565 297 L N 0.542 121.753 121.223 -0.019 0.000 1.943 297 L HA -0.050 4.291 4.340 0.001 0.000 0.215 297 L C 3.212 180.028 176.870 -0.090 0.000 1.074 297 L CA 1.516 56.311 54.840 -0.075 0.000 0.759 297 L CB -1.023 40.988 42.059 -0.079 0.000 0.888 297 L HN 0.297 nan 8.230 nan 0.000 0.433 298 G N -0.802 107.976 108.800 -0.037 0.000 2.432 298 G HA2 -0.273 3.688 3.960 0.001 0.000 0.219 298 G HA3 -0.273 3.688 3.960 0.001 0.000 0.219 298 G C 1.722 176.584 174.900 -0.065 0.000 1.135 298 G CA 0.757 45.852 45.100 -0.008 0.000 0.767 298 G HN 0.238 nan 8.290 nan 0.000 0.550 299 R N 0.488 120.929 120.500 -0.098 0.000 2.083 299 R HA -0.033 4.308 4.340 0.001 0.000 0.237 299 R C 2.871 178.892 176.300 -0.465 0.000 1.137 299 R CA 1.686 57.627 56.100 -0.265 0.000 0.951 299 R CB -0.398 29.720 30.300 -0.303 0.000 0.851 299 R HN 0.282 nan 8.270 nan 0.000 0.434 300 A N 0.409 123.031 122.820 -0.330 0.000 1.902 300 A HA -0.099 4.222 4.320 0.001 0.000 0.217 300 A C 2.344 179.765 177.584 -0.271 0.000 1.181 300 A CA 1.700 53.618 52.037 -0.198 0.000 0.623 300 A CB -0.860 18.194 19.000 0.090 0.000 0.818 300 A HN 0.542 nan 8.150 nan 0.000 0.443 301 A N 0.105 122.687 122.820 -0.396 0.000 1.972 301 A HA -0.172 4.149 4.320 0.001 0.000 0.219 301 A C 1.875 179.341 177.584 -0.198 0.000 1.169 301 A CA 1.807 53.476 52.037 -0.613 0.000 0.635 301 A CB -0.585 17.782 19.000 -1.055 0.000 0.810 301 A HN 0.545 nan 8.150 nan 0.000 0.446 302 N N 0.198 118.860 118.700 -0.063 0.000 2.142 302 N HA -0.103 4.637 4.740 0.001 0.000 0.186 302 N C 1.629 177.071 175.510 -0.113 0.000 1.023 302 N CA 1.532 54.590 53.050 0.013 0.000 0.852 302 N CB -0.631 37.846 38.487 -0.016 0.000 0.998 302 N HN 0.250 nan 8.380 nan 0.000 0.424 303 V N 1.394 121.191 119.914 -0.196 0.000 2.332 303 V HA -0.208 3.913 4.120 0.001 0.000 0.248 303 V C 2.360 178.378 176.094 -0.126 0.000 1.055 303 V CA 1.815 64.006 62.300 -0.182 0.000 1.038 303 V CB -1.048 30.647 31.823 -0.214 0.000 0.651 303 V HN 0.305 nan 8.190 nan 0.000 0.450 304 A N 0.086 122.849 122.820 -0.095 0.000 1.858 304 A HA -0.191 4.129 4.320 0.001 0.000 0.216 304 A C 2.177 179.704 177.584 -0.095 0.000 1.190 304 A CA 2.068 54.078 52.037 -0.045 0.000 0.617 304 A CB -0.687 18.325 19.000 0.020 0.000 0.827 304 A HN 0.438 nan 8.150 nan 0.000 0.443 305 L N 0.136 121.306 121.223 -0.088 0.000 1.990 305 L HA -0.155 4.186 4.340 0.001 0.000 0.213 305 L C 2.459 178.926 176.870 -0.673 0.000 1.072 305 L CA 2.553 57.285 54.840 -0.180 0.000 0.755 305 L CB -0.829 41.240 42.059 0.017 0.000 0.889 305 L HN 0.339 nan 8.230 nan 0.000 0.432 306 A N -1.454 120.948 122.820 -0.696 0.000 2.248 306 A HA -0.042 4.278 4.320 0.001 0.000 0.210 306 A C 2.113 179.414 177.584 -0.471 0.000 1.174 306 A CA 1.127 52.596 52.037 -0.946 0.000 0.750 306 A CB -0.932 17.829 19.000 -0.399 0.000 0.780 306 A HN 0.685 nan 8.150 nan 0.000 0.478 307 S N -1.305 114.224 115.700 -0.286 0.000 2.556 307 S HA 0.324 4.794 4.470 0.001 0.000 0.216 307 S C 0.269 174.869 174.600 -0.001 0.000 0.970 307 S CA -0.444 57.710 58.200 -0.077 0.000 0.912 307 S CB -0.427 62.754 63.200 -0.033 0.000 0.790 307 S HN 0.169 nan 8.310 nan 0.000 0.504 308 L N 3.040 124.235 121.223 -0.047 0.000 2.461 308 L HA 0.284 4.624 4.340 0.001 0.000 0.272 308 L C -1.087 176.006 176.870 0.371 0.000 1.197 308 L CA -1.475 53.419 54.840 0.089 0.000 0.836 308 L CB 0.028 42.019 42.059 -0.115 0.000 1.105 308 L HN 0.003 nan 8.230 nan 0.000 0.477 309 P HA -0.208 nan 4.420 nan 0.000 0.216 309 P C 0.957 178.499 177.300 0.404 0.000 1.154 309 P CA 1.397 64.699 63.100 0.337 0.000 0.865 309 P CB 0.184 32.038 31.700 0.258 0.000 0.789 310 N N -1.361 117.729 118.700 0.651 0.000 2.515 310 N HA -0.038 4.702 4.740 0.001 0.000 0.185 310 N C -0.145 175.393 175.510 0.046 0.000 1.109 310 N CA 0.014 53.108 53.050 0.073 0.000 0.903 310 N CB -0.774 37.350 38.487 -0.606 0.000 0.969 310 N HN -0.018 nan 8.380 nan 0.000 0.450 311 F N 0.531 120.629 119.950 0.247 0.000 2.652 311 F HA 0.130 4.658 4.527 0.001 0.000 0.352 311 F C 1.465 177.360 175.800 0.158 0.000 1.259 311 F CA -0.102 58.021 58.000 0.204 0.000 1.249 311 F CB -0.264 38.850 39.000 0.189 0.000 1.628 311 F HN -0.016 nan 8.300 nan 0.000 0.654 312 T N -0.880 113.804 114.554 0.218 0.000 3.188 312 T HA 0.376 4.727 4.350 0.001 0.000 0.250 312 T C 0.180 174.966 174.700 0.144 0.000 1.077 312 T CA 0.118 62.315 62.100 0.162 0.000 0.967 312 T CB -0.413 68.515 68.868 0.100 0.000 1.006 312 T HN 0.186 nan 8.240 nan 0.000 0.552 313 L N 1.062 122.408 121.223 0.205 0.000 2.401 313 L HA 0.569 4.910 4.340 0.001 0.000 0.266 313 L C -2.615 174.344 176.870 0.148 0.000 0.991 313 L CA -2.752 52.159 54.840 0.118 0.000 0.818 313 L CB 2.096 44.169 42.059 0.023 0.000 1.321 313 L HN -0.199 nan 8.230 nan 0.000 0.413 314 P HA 0.155 nan 4.420 nan 0.000 0.266 314 P C -0.274 177.058 177.300 0.053 0.000 1.195 314 P CA -0.064 63.041 63.100 0.008 0.000 0.768 314 P CB 0.679 32.346 31.700 -0.055 0.000 0.838 315 G N 0.937 109.827 108.800 0.150 0.000 2.820 315 G HA2 0.296 4.257 3.960 0.001 0.000 0.291 315 G HA3 0.296 4.257 3.960 0.001 0.000 0.291 315 G C -0.766 174.253 174.900 0.198 0.000 1.323 315 G CA -0.551 44.745 45.100 0.328 0.000 1.055 315 G HN 0.293 nan 8.290 nan 0.000 0.520 316 D N 1.185 121.770 120.400 0.309 0.000 2.801 316 D HA 0.198 4.838 4.640 0.001 0.000 0.232 316 D C 0.667 177.025 176.300 0.097 0.000 1.128 316 D CA 0.215 54.316 54.000 0.170 0.000 1.003 316 D CB -0.052 40.876 40.800 0.213 0.000 1.110 316 D HN 0.349 nan 8.370 nan 0.000 0.477 317 T N -2.150 112.442 114.554 0.065 0.000 3.427 317 T HA 0.371 4.721 4.350 0.001 0.000 0.306 317 T C 0.459 175.184 174.700 0.042 0.000 1.733 317 T CA -0.741 61.366 62.100 0.011 0.000 1.599 317 T CB 0.170 69.022 68.868 -0.027 0.000 0.964 317 T HN -0.159 nan 8.240 nan 0.000 0.701 318 S N 1.678 117.417 115.700 0.063 0.000 2.655 318 S HA 0.729 5.200 4.470 0.001 0.000 0.265 318 S C 0.897 175.586 174.600 0.148 0.000 1.240 318 S CA -0.868 57.429 58.200 0.162 0.000 0.986 318 S CB 0.584 63.743 63.200 -0.067 0.000 0.985 318 S HN 0.975 nan 8.310 nan 0.000 0.562 319 A N 0.934 123.890 122.820 0.226 0.000 2.386 319 A HA 0.369 4.689 4.320 0.001 0.000 0.248 319 A C 1.453 179.144 177.584 0.178 0.000 1.082 319 A CA -0.397 51.759 52.037 0.198 0.000 0.789 319 A CB -0.280 18.821 19.000 0.169 0.000 1.025 319 A HN 0.716 nan 8.150 nan 0.000 0.490 320 S N 0.935 116.782 115.700 0.246 0.000 2.378 320 S HA -0.245 4.225 4.470 0.001 0.000 0.229 320 S C 1.662 176.371 174.600 0.182 0.000 1.052 320 S CA 2.095 60.454 58.200 0.265 0.000 1.084 320 S CB -0.491 62.879 63.200 0.284 0.000 0.950 320 S HN 0.997 nan 8.310 nan 0.000 0.440 321 D N 1.071 121.549 120.400 0.129 0.000 2.389 321 D HA -0.171 4.470 4.640 0.001 0.000 0.221 321 D C 1.624 177.909 176.300 -0.025 0.000 0.974 321 D CA 0.548 54.593 54.000 0.074 0.000 0.923 321 D CB -0.438 40.407 40.800 0.074 0.000 0.892 321 D HN 0.272 nan 8.370 nan 0.000 0.518 322 R N -0.451 119.983 120.500 -0.110 0.000 2.120 322 R HA -0.102 4.239 4.340 0.001 0.000 0.234 322 R C 1.057 176.946 176.300 -0.686 0.000 1.123 322 R CA 0.977 56.848 56.100 -0.382 0.000 0.975 322 R CB -0.241 29.677 30.300 -0.637 0.000 0.866 322 R HN 0.328 nan 8.270 nan 0.000 0.446 323 F N -2.272 117.514 119.950 -0.273 0.000 2.577 323 F HA 0.209 4.737 4.527 0.001 0.000 0.276 323 F C 0.112 175.575 175.800 -0.562 0.000 1.032 323 F CA -0.428 57.239 58.000 -0.554 0.000 1.297 323 F CB 0.382 38.763 39.000 -1.030 0.000 1.061 323 F HN -0.196 nan 8.300 nan 0.000 0.680 324 Y N 0.900 121.316 120.300 0.193 0.000 2.341 324 Y HA 0.295 4.846 4.550 0.001 0.000 0.338 324 Y C 1.070 177.017 175.900 0.079 0.000 0.965 324 Y CA -1.109 57.065 58.100 0.123 0.000 1.108 324 Y CB 1.566 40.089 38.460 0.105 0.000 1.180 324 Y HN -0.190 nan 8.280 nan 0.000 0.458 325 K N 1.143 121.677 120.400 0.223 0.000 2.057 325 K HA -0.043 4.277 4.320 0.001 0.000 0.207 325 K C -0.235 176.435 176.600 0.118 0.000 1.049 325 K CA 1.334 57.701 56.287 0.133 0.000 0.931 325 K CB 0.126 32.687 32.500 0.103 0.000 0.714 325 K HN 0.653 nan 8.250 nan 0.000 0.440 326 T N 1.488 116.117 114.554 0.126 0.000 2.930 326 T HA 0.115 4.465 4.350 0.001 0.000 0.313 326 T C -1.296 173.428 174.700 0.041 0.000 1.019 326 T CA -0.817 61.322 62.100 0.066 0.000 1.004 326 T CB 1.449 70.335 68.868 0.030 0.000 0.987 326 T HN 0.101 nan 8.240 nan 0.000 0.456 327 D N 1.658 122.083 120.400 0.043 0.000 2.329 327 D HA 0.223 4.863 4.640 0.001 0.000 0.246 327 D C 1.457 177.708 176.300 -0.081 0.000 1.111 327 D CA -0.866 53.125 54.000 -0.015 0.000 0.941 327 D CB 1.026 41.872 40.800 0.076 0.000 1.169 327 D HN 0.552 nan 8.370 nan 0.000 0.441 328 I N -1.053 119.433 120.570 -0.139 0.000 3.428 328 I HA 0.095 4.265 4.170 0.001 0.000 0.286 328 I C 0.976 176.996 176.117 -0.162 0.000 1.287 328 I CA 0.062 61.268 61.300 -0.156 0.000 1.396 328 I CB -0.350 37.530 38.000 -0.201 0.000 1.062 328 I HN 0.203 nan 8.210 nan 0.000 0.471 329 T N -1.960 112.515 114.554 -0.132 0.000 2.807 329 T HA 0.352 4.703 4.350 0.001 0.000 0.277 329 T C -0.236 174.390 174.700 -0.125 0.000 1.006 329 T CA -0.779 61.236 62.100 -0.142 0.000 1.006 329 T CB 1.507 70.298 68.868 -0.128 0.000 1.274 329 T HN 0.264 nan 8.240 nan 0.000 0.569 330 E N 2.077 122.181 120.200 -0.161 0.000 2.465 330 E HA 0.174 4.524 4.350 0.001 0.000 0.260 330 E C -2.044 174.408 176.600 -0.247 0.000 0.980 330 E CA -1.475 54.811 56.400 -0.189 0.000 0.927 330 E CB 0.228 29.792 29.700 -0.227 0.000 0.934 330 E HN 0.332 nan 8.360 nan 0.000 0.459 331 P HA 0.034 nan 4.420 nan 0.000 0.272 331 P C -0.963 176.189 177.300 -0.248 0.000 1.230 331 P CA 0.166 63.204 63.100 -0.104 0.000 0.788 331 P CB 0.332 32.023 31.700 -0.015 0.000 0.949 332 F N 0.169 120.134 119.950 0.025 0.000 2.404 332 F HA 0.278 4.805 4.527 0.001 0.000 0.354 332 F C 0.249 176.062 175.800 0.022 0.000 1.122 332 F CA -0.344 57.669 58.000 0.020 0.000 1.080 332 F CB 1.131 40.148 39.000 0.029 0.000 1.131 332 F HN -0.088 nan 8.300 nan 0.000 0.471 333 V N 5.281 125.268 119.914 0.122 0.000 2.448 333 V HA 0.288 4.408 4.120 0.001 0.000 0.295 333 V C -0.304 175.824 176.094 0.056 0.000 1.025 333 V CA -0.999 61.342 62.300 0.068 0.000 0.859 333 V CB 1.728 33.560 31.823 0.015 0.000 0.988 333 V HN 0.460 nan 8.190 nan 0.000 0.431 334 L N 3.991 125.218 121.223 0.008 0.000 2.462 334 L HA 0.375 4.715 4.340 0.001 0.000 0.272 334 L C 0.531 177.376 176.870 -0.042 0.000 1.166 334 L CA 1.132 55.937 54.840 -0.059 0.000 0.880 334 L CB 1.181 43.097 42.059 -0.239 0.000 1.142 334 L HN 0.787 nan 8.230 nan 0.000 0.473 335 S N 3.674 119.369 115.700 -0.008 0.000 2.774 335 S HA 0.564 5.034 4.470 0.001 0.000 0.297 335 S C 0.430 175.028 174.600 -0.003 0.000 1.143 335 S CA -0.076 58.119 58.200 -0.007 0.000 1.090 335 S CB 0.381 63.582 63.200 0.002 0.000 1.019 335 S HN 1.237 nan 8.310 nan 0.000 0.482 336 G N 3.007 111.790 108.800 -0.027 0.000 2.273 336 G HA2 -0.046 3.914 3.960 0.001 0.000 0.280 336 G HA3 -0.046 3.914 3.960 0.001 0.000 0.280 336 G C 1.169 176.101 174.900 0.054 0.000 1.047 336 G CA 0.554 45.638 45.100 -0.026 0.000 0.869 336 G HN 2.183 nan 8.290 nan 0.000 0.502 337 G N -1.779 107.034 108.800 0.022 0.000 2.153 337 G HA2 -0.264 3.696 3.960 0.001 0.000 0.252 337 G HA3 -0.264 3.696 3.960 0.001 0.000 0.252 337 G C 0.145 175.133 174.900 0.146 0.000 0.994 337 G CA 1.074 46.186 45.100 0.021 0.000 0.698 337 G HN 1.329 nan 8.290 nan 0.000 0.521 338 H N -1.884 117.143 119.070 -0.071 0.000 2.894 338 H HA 0.685 5.241 4.556 0.001 0.000 0.368 338 H C -1.085 174.238 175.328 -0.008 0.000 1.181 338 H CA -0.980 55.053 56.048 -0.025 0.000 1.146 338 H CB 2.133 31.892 29.762 -0.005 0.000 1.839 338 H HN 0.085 nan 8.280 nan 0.000 0.557 339 L N 2.989 124.288 121.223 0.127 0.000 2.386 339 L HA 0.348 4.688 4.340 0.001 0.000 0.271 339 L C -2.484 174.475 176.870 0.149 0.000 0.993 339 L CA -2.024 52.899 54.840 0.137 0.000 0.819 339 L CB 1.997 44.120 42.059 0.107 0.000 1.294 339 L HN 0.406 nan 8.230 nan 0.000 0.414 340 P HA 0.187 nan 4.420 nan 0.000 0.280 340 P C -0.621 176.772 177.300 0.156 0.000 1.244 340 P CA -0.268 62.913 63.100 0.135 0.000 0.784 340 P CB 1.044 32.802 31.700 0.097 0.000 0.913 341 V N 6.245 126.222 119.914 0.106 0.000 2.572 341 V HA 0.115 4.236 4.120 0.001 0.000 0.291 341 V C -1.730 174.423 176.094 0.098 0.000 1.039 341 V CA -1.092 61.263 62.300 0.092 0.000 1.055 341 V CB -0.063 31.793 31.823 0.055 0.000 0.969 341 V HN 0.563 nan 8.190 nan 0.000 0.482 342 P HA 0.192 nan 4.420 nan 0.000 0.271 342 P C 0.689 178.026 177.300 0.062 0.000 1.216 342 P CA -0.107 63.046 63.100 0.088 0.000 0.771 342 P CB 0.658 32.422 31.700 0.106 0.000 0.864 343 T N -1.235 113.345 114.554 0.044 0.000 3.014 343 T HA 0.216 4.567 4.350 0.001 0.000 0.250 343 T C 1.102 175.827 174.700 0.042 0.000 1.060 343 T CA 0.138 62.263 62.100 0.040 0.000 1.040 343 T CB -0.418 68.467 68.868 0.028 0.000 0.971 343 T HN 0.402 nan 8.240 nan 0.000 0.497 344 G N 2.743 111.566 108.800 0.039 0.000 2.611 344 G HA2 0.495 4.456 3.960 0.001 0.000 0.273 344 G HA3 0.495 4.456 3.960 0.001 0.000 0.273 344 G C -2.652 172.289 174.900 0.069 0.000 1.305 344 G CA -1.288 43.838 45.100 0.043 0.000 1.010 344 G HN 0.192 nan 8.290 nan 0.000 0.509 345 P HA 0.308 nan 4.420 nan 0.000 0.275 345 P C 0.910 178.293 177.300 0.139 0.000 1.228 345 P CA 0.991 64.151 63.100 0.099 0.000 0.786 345 P CB 0.849 32.600 31.700 0.086 0.000 0.927 346 G N 1.590 110.511 108.800 0.202 0.000 2.566 346 G HA2 -0.325 3.635 3.960 0.001 0.000 0.280 346 G HA3 -0.325 3.635 3.960 0.001 0.000 0.280 346 G C 0.924 176.029 174.900 0.342 0.000 1.225 346 G CA 0.236 45.543 45.100 0.344 0.000 0.966 346 G HN 0.452 nan 8.290 nan 0.000 0.560 347 L N 1.637 122.916 121.223 0.094 0.000 2.261 347 L HA 0.144 4.485 4.340 0.001 0.000 0.216 347 L C 2.756 179.584 176.870 -0.071 0.000 1.114 347 L CA 1.689 56.379 54.840 -0.250 0.000 0.777 347 L CB -0.795 41.091 42.059 -0.289 0.000 0.910 347 L HN 2.183 nan 8.230 nan 0.000 0.440 348 G N -0.116 108.697 108.800 0.021 0.000 2.179 348 G HA2 -0.255 3.706 3.960 0.001 0.000 0.260 348 G HA3 -0.255 3.706 3.960 0.001 0.000 0.260 348 G C 0.224 175.117 174.900 -0.012 0.000 0.977 348 G CA 0.272 45.385 45.100 0.022 0.000 0.641 348 G HN 0.446 nan 8.290 nan 0.000 0.533 349 V N -4.063 115.832 119.914 -0.032 0.000 3.206 349 V HA 1.062 5.182 4.120 0.001 0.000 0.305 349 V C -0.251 175.786 176.094 -0.095 0.000 1.257 349 V CA -0.349 61.910 62.300 -0.069 0.000 1.057 349 V CB 1.607 33.386 31.823 -0.074 0.000 1.075 349 V HN 2.123 nan 8.190 nan 0.000 0.443 350 A N 1.560 124.288 122.820 -0.153 0.000 2.612 350 A HA 1.010 5.331 4.320 0.001 0.000 0.293 350 A C -3.355 174.034 177.584 -0.325 0.000 1.075 350 A CA -1.404 50.474 52.037 -0.265 0.000 0.680 350 A CB 1.662 20.595 19.000 -0.112 0.000 1.279 350 A HN 0.775 nan 8.150 nan 0.000 0.411 351 P HA 0.502 nan 4.420 nan 0.000 0.274 351 P C -0.833 176.322 177.300 -0.241 0.000 1.231 351 P CA 0.002 62.843 63.100 -0.431 0.000 0.790 351 P CB 0.388 31.691 31.700 -0.662 0.000 0.951 352 I N 4.582 125.047 120.570 -0.174 0.000 2.297 352 I HA 0.184 4.354 4.170 0.001 0.000 0.291 352 I C -1.316 174.751 176.117 -0.083 0.000 1.033 352 I CA -2.018 59.220 61.300 -0.104 0.000 1.253 352 I CB 1.165 39.114 38.000 -0.085 0.000 1.396 352 I HN 0.287 nan 8.210 nan 0.000 0.476 353 P HA -0.233 nan 4.420 nan 0.000 0.217 353 P C 1.182 178.471 177.300 -0.017 0.000 1.162 353 P CA 1.510 64.600 63.100 -0.016 0.000 0.901 353 P CB 0.292 32.000 31.700 0.013 0.000 0.793 354 E N -1.245 118.943 120.200 -0.019 0.000 2.110 354 E HA -0.135 4.216 4.350 0.001 0.000 0.193 354 E C 1.948 178.534 176.600 -0.024 0.000 0.988 354 E CA 0.794 57.184 56.400 -0.016 0.000 0.804 354 E CB -0.950 28.741 29.700 -0.015 0.000 0.745 354 E HN 0.073 nan 8.360 nan 0.000 0.458 355 L N -0.087 121.112 121.223 -0.040 0.000 2.027 355 L HA -0.105 4.236 4.340 0.001 0.000 0.206 355 L C 2.144 178.979 176.870 -0.058 0.000 1.074 355 L CA 1.281 56.090 54.840 -0.050 0.000 0.745 355 L CB -0.898 41.121 42.059 -0.067 0.000 0.898 355 L HN 0.228 nan 8.230 nan 0.000 0.433 356 L N -0.569 120.611 121.223 -0.071 0.000 2.027 356 L HA -0.178 4.163 4.340 0.001 0.000 0.206 356 L C 2.071 178.926 176.870 -0.025 0.000 1.074 356 L CA 1.763 56.560 54.840 -0.071 0.000 0.745 356 L CB -0.887 41.112 42.059 -0.101 0.000 0.898 356 L HN 0.277 nan 8.230 nan 0.000 0.433 357 D N -0.242 120.154 120.400 -0.007 0.000 2.158 357 D HA -0.268 4.372 4.640 0.001 0.000 0.197 357 D C 2.001 178.304 176.300 0.004 0.000 0.995 357 D CA 1.554 55.561 54.000 0.011 0.000 0.846 357 D CB -0.063 40.746 40.800 0.015 0.000 0.941 357 D HN 0.620 nan 8.370 nan 0.000 0.456 358 E N 0.473 120.668 120.200 -0.008 0.000 2.153 358 E HA -0.135 4.216 4.350 0.001 0.000 0.194 358 E C 1.930 178.525 176.600 -0.007 0.000 0.988 358 E CA 0.964 57.360 56.400 -0.007 0.000 0.811 358 E CB 0.294 29.989 29.700 -0.009 0.000 0.746 358 E HN 0.238 nan 8.360 nan 0.000 0.466 359 V N -1.658 118.244 119.914 -0.019 0.000 3.649 359 V HA 0.142 4.263 4.120 0.001 0.000 0.275 359 V C 0.809 176.900 176.094 -0.005 0.000 1.281 359 V CA 0.050 62.338 62.300 -0.020 0.000 1.143 359 V CB 0.153 31.944 31.823 -0.053 0.000 0.892 359 V HN -0.070 nan 8.190 nan 0.000 0.441 360 T N 2.634 117.192 114.554 0.006 0.000 2.870 360 T HA 0.305 4.656 4.350 0.001 0.000 0.300 360 T C 1.410 176.125 174.700 0.025 0.000 0.989 360 T CA 0.956 63.070 62.100 0.023 0.000 1.139 360 T CB 1.318 70.209 68.868 0.038 0.000 0.920 360 T HN 0.772 nan 8.240 nan 0.000 0.537 361 T N -0.136 114.435 114.554 0.030 0.000 3.018 361 T HA 0.581 4.931 4.350 0.001 0.000 0.246 361 T C 0.531 175.251 174.700 0.033 0.000 1.026 361 T CA 0.151 62.269 62.100 0.030 0.000 1.081 361 T CB 0.387 69.274 68.868 0.031 0.000 0.970 361 T HN 0.726 nan 8.240 nan 0.000 0.475 362 A N 0.263 123.105 122.820 0.037 0.000 2.594 362 A HA 0.776 5.097 4.320 0.001 0.000 0.295 362 A C -1.370 176.241 177.584 0.045 0.000 1.071 362 A CA -0.942 51.118 52.037 0.038 0.000 0.685 362 A CB 1.795 20.816 19.000 0.034 0.000 1.285 362 A HN 0.338 nan 8.150 nan 0.000 0.405 363 K N 0.767 121.194 120.400 0.045 0.000 2.542 363 K HA 0.685 5.005 4.320 0.001 0.000 0.259 363 K C -2.031 174.602 176.600 0.054 0.000 0.932 363 K CA -0.466 55.854 56.287 0.056 0.000 0.820 363 K CB 2.316 34.856 32.500 0.067 0.000 1.345 363 K HN 0.767 nan 8.250 nan 0.000 0.432 364 V N 2.426 122.375 119.914 0.058 0.000 3.012 364 V HA 0.491 4.611 4.120 0.001 0.000 0.307 364 V C -1.241 174.918 176.094 0.108 0.000 1.166 364 V CA -1.054 61.282 62.300 0.060 0.000 0.974 364 V CB 1.941 33.761 31.823 -0.004 0.000 1.040 364 V HN 0.840 nan 8.190 nan 0.000 0.428 365 W N 5.454 126.717 121.300 -0.063 0.000 2.376 365 W HA 0.622 5.283 4.660 0.001 0.000 0.312 365 W C -1.770 174.698 176.519 -0.085 0.000 1.060 365 W CA -0.728 56.574 57.345 -0.072 0.000 1.221 365 W CB 1.438 30.862 29.460 -0.060 0.000 1.281 365 W HN 0.418 nan 8.180 nan 0.000 0.456 366 I N 7.204 127.216 120.570 -0.930 0.000 2.359 366 I HA 0.395 4.565 4.170 0.001 0.000 0.284 366 I C 0.619 176.025 176.117 -1.186 0.000 1.018 366 I CA -0.231 60.575 61.300 -0.822 0.000 1.173 366 I CB 0.262 37.943 38.000 -0.531 0.000 1.326 366 I HN 0.523 nan 8.210 nan 0.000 0.462 367 G N 3.926 112.221 108.800 -0.842 0.000 3.140 367 G HA2 0.606 4.567 3.960 0.001 0.000 0.271 367 G HA3 0.606 4.567 3.960 0.001 0.000 0.271 367 G C -0.576 174.205 174.900 -0.199 0.000 1.370 367 G CA -0.330 44.496 45.100 -0.457 0.000 1.014 367 G HN 0.440 nan 8.290 nan 0.000 0.541 368 S N 0.000 115.658 115.700 -0.070 0.000 2.498 368 S HA 0.000 4.470 4.470 0.001 0.000 0.327 368 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 368 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517