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 3pms_1_A DATA FIRST_RESID 4 DATA SEQUENCE DNTVNIKTFD KVKNAFGDGL SQSAEGTFTF PADVTAVKTI KMFIKNEcPN DATA SEQUENCE KTcDEWDRYA NVYVKNKTTG EWYEIGRFIT PYWVGTEKLP RGLEIDVTDF DATA SEQUENCE KSLLSGNTEL KIYTETWLAK GREYSVDFDI VYGTPDYKYS AVVPVVQYNK DATA SEQUENCE SSIDGVPYGK AHTLALKKNI QLPTNTEKAY LRTTISGWGH AKPYDAGSRG DATA SEQUENCE cAEWcFRTHT IAINNSNTFQ HQLGALGcSA NPINNQSPGN WTPDRAGWcP DATA SEQUENCE GMAVPTRIDV LNNSLIGSTF SYEYKFQNWT NNGTNGDAFY AISSFVIAKS DATA SEQUENCE NTPISAPVVT NL 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.336 176.300 0.060 0.000 2.045 4 D CA 0.000 54.023 54.000 0.038 0.000 0.868 4 D CB 0.000 40.817 40.800 0.029 0.000 0.688 5 N N -0.574 118.177 118.700 0.085 0.000 2.984 5 N HA -0.160 4.958 4.740 0.630 0.000 0.227 5 N C -1.282 174.358 175.510 0.217 0.000 0.903 5 N CA 1.561 54.699 53.050 0.146 0.000 0.995 5 N CB -2.488 36.067 38.487 0.113 0.000 1.065 5 N HN 0.285 nan 8.380 nan 0.000 0.585 6 T N 0.890 115.541 114.554 0.160 0.000 2.841 6 T HA 0.710 5.438 4.350 0.630 0.000 0.283 6 T C -0.368 174.428 174.700 0.159 0.000 1.000 6 T CA -0.382 61.803 62.100 0.142 0.000 0.977 6 T CB 2.626 71.541 68.868 0.079 0.000 0.979 6 T HN 0.135 nan 8.240 nan 0.000 0.446 7 V N 3.742 123.769 119.914 0.188 0.000 2.555 7 V HA 0.515 5.013 4.120 0.630 0.000 0.302 7 V C -0.099 176.061 176.094 0.109 0.000 1.038 7 V CA -1.007 61.391 62.300 0.163 0.000 0.887 7 V CB 1.952 33.933 31.823 0.263 0.000 0.991 7 V HN 0.837 nan 8.190 nan 0.000 0.434 8 N N 4.438 123.179 118.700 0.068 0.000 2.392 8 N HA 0.418 5.537 4.740 0.630 0.000 0.283 8 N C -1.569 173.951 175.510 0.016 0.000 1.003 8 N CA -0.528 52.553 53.050 0.052 0.000 0.892 8 N CB 1.444 39.942 38.487 0.018 0.000 1.193 8 N HN 0.426 nan 8.380 nan 0.000 0.487 9 I N 3.605 124.183 120.570 0.014 0.000 2.382 9 I HA 0.257 4.805 4.170 0.630 0.000 0.286 9 I C 0.022 176.106 176.117 -0.056 0.000 1.002 9 I CA -0.751 60.482 61.300 -0.111 0.000 1.135 9 I CB 1.186 38.951 38.000 -0.392 0.000 1.288 9 I HN 0.294 nan 8.210 nan 0.000 0.448 10 K N 5.103 125.457 120.400 -0.076 0.000 2.276 10 K HA 0.383 5.081 4.320 0.630 0.000 0.283 10 K C 0.839 177.345 176.600 -0.157 0.000 1.044 10 K CA -0.102 56.145 56.287 -0.068 0.000 0.944 10 K CB 1.615 34.095 32.500 -0.033 0.000 1.012 10 K HN 0.789 nan 8.250 nan 0.000 0.472 11 T N -1.122 113.270 114.554 -0.270 0.000 1.850 11 T HA 0.335 5.063 4.350 0.630 0.000 0.176 11 T C 0.386 174.729 174.700 -0.595 0.000 0.702 11 T CA -0.396 61.176 62.100 -0.879 0.000 1.184 11 T CB -0.459 67.608 68.868 -1.335 0.000 3.221 11 T HN 0.190 nan 8.240 nan 0.000 0.405 12 F N 2.556 122.253 119.950 -0.422 0.000 2.602 12 F HA 0.485 5.391 4.527 0.631 0.000 0.367 12 F C 0.518 176.342 175.800 0.040 0.000 1.126 12 F CA 0.051 58.054 58.000 0.004 0.000 1.321 12 F CB 0.022 39.058 39.000 0.061 0.000 1.094 12 F HN 0.569 nan 8.300 nan 0.000 0.594 13 D N 1.977 122.558 120.400 0.303 0.000 2.602 13 D HA 0.275 5.293 4.640 0.630 0.000 0.245 13 D C -1.031 175.365 176.300 0.159 0.000 1.325 13 D CA -0.618 53.488 54.000 0.176 0.000 0.952 13 D CB 0.480 41.355 40.800 0.124 0.000 1.317 13 D HN 0.512 nan 8.370 nan 0.000 0.577 14 K N 0.743 121.214 120.400 0.118 0.000 3.096 14 K HA -0.154 4.544 4.320 0.630 0.000 0.266 14 K C -0.472 176.181 176.600 0.089 0.000 1.043 14 K CA 0.195 56.527 56.287 0.075 0.000 0.758 14 K CB -1.348 31.184 32.500 0.054 0.000 1.260 14 K HN 0.266 nan 8.250 nan 0.000 0.481 15 V N 0.910 120.900 119.914 0.127 0.000 2.607 15 V HA 0.299 4.797 4.120 0.630 0.000 0.289 15 V C 0.106 176.227 176.094 0.045 0.000 1.053 15 V CA -0.279 62.087 62.300 0.111 0.000 0.996 15 V CB 1.502 33.408 31.823 0.139 0.000 0.995 15 V HN 0.298 nan 8.190 nan 0.000 0.476 16 K N 4.777 125.189 120.400 0.021 0.000 2.244 16 K HA 0.487 5.185 4.320 0.630 0.000 0.260 16 K C -0.818 175.773 176.600 -0.015 0.000 0.951 16 K CA -0.536 55.739 56.287 -0.020 0.000 0.826 16 K CB 0.923 33.408 32.500 -0.026 0.000 1.108 16 K HN 0.710 nan 8.250 nan 0.000 0.433 17 N N 2.241 120.928 118.700 -0.021 0.000 2.424 17 N HA 0.572 5.691 4.740 0.630 0.000 0.271 17 N C -1.394 174.068 175.510 -0.080 0.000 0.985 17 N CA -0.395 52.623 53.050 -0.053 0.000 0.921 17 N CB 1.874 40.330 38.487 -0.053 0.000 1.149 17 N HN 0.700 nan 8.380 nan 0.000 0.492 18 A N 1.187 123.968 122.820 -0.064 0.000 2.602 18 A HA 0.734 5.432 4.320 0.630 0.000 0.290 18 A C -1.955 175.659 177.584 0.050 0.000 1.114 18 A CA -0.665 51.361 52.037 -0.018 0.000 0.683 18 A CB 1.261 20.256 19.000 -0.009 0.000 1.281 18 A HN 0.448 nan 8.150 nan 0.000 0.416 19 F N 0.316 120.224 119.950 -0.070 0.000 2.507 19 F HA 0.717 5.624 4.527 0.634 0.000 0.328 19 F C 0.227 176.046 175.800 0.032 0.000 1.136 19 F CA 0.698 58.684 58.000 -0.024 0.000 0.930 19 F CB 1.711 40.713 39.000 0.004 0.000 1.166 19 F HN 1.542 nan 8.300 nan 0.000 0.436 20 G N 4.567 112.970 108.800 -0.662 0.000 2.341 20 G HA2 0.124 4.462 3.960 0.630 0.000 0.293 20 G HA3 0.124 4.462 3.960 0.630 0.000 0.293 20 G C -2.034 172.678 174.900 -0.313 0.000 1.298 20 G CA -0.843 43.967 45.100 -0.484 0.000 0.868 20 G HN 0.752 nan 8.290 nan 0.000 0.540 21 D N 0.177 120.455 120.400 -0.202 0.000 2.417 21 D HA 0.423 5.441 4.640 0.630 0.000 0.250 21 D C 1.377 177.623 176.300 -0.089 0.000 1.166 21 D CA 1.531 55.453 54.000 -0.130 0.000 0.881 21 D CB 0.623 41.371 40.800 -0.086 0.000 1.164 21 D HN 1.980 nan 8.370 nan 0.000 0.467 22 G N 3.110 111.868 108.800 -0.071 0.000 2.168 22 G HA2 -0.251 4.088 3.960 0.630 0.000 0.263 22 G HA3 -0.251 4.088 3.960 0.630 0.000 0.263 22 G C 0.288 175.164 174.900 -0.041 0.000 0.977 22 G CA 0.641 45.715 45.100 -0.043 0.000 0.659 22 G HN 0.525 nan 8.290 nan 0.000 0.533 23 L N -0.207 120.978 121.223 -0.064 0.000 2.313 23 L HA 0.851 5.569 4.340 0.630 0.000 0.268 23 L C 0.338 177.185 176.870 -0.039 0.000 1.010 23 L CA -0.795 54.016 54.840 -0.049 0.000 0.814 23 L CB 2.223 44.246 42.059 -0.060 0.000 1.304 23 L HN 0.158 nan 8.230 nan 0.000 0.441 24 S N -0.646 115.043 115.700 -0.018 0.000 2.548 24 S HA 0.264 5.112 4.470 0.630 0.000 0.276 24 S C 0.082 174.670 174.600 -0.020 0.000 1.129 24 S CA -0.553 57.646 58.200 -0.002 0.000 0.931 24 S CB 1.963 65.168 63.200 0.008 0.000 1.068 24 S HN 0.722 nan 8.310 nan 0.000 0.480 25 Q N 1.368 121.154 119.800 -0.023 0.000 2.291 25 Q HA 0.033 4.751 4.340 0.630 0.000 0.205 25 Q C 0.496 176.422 176.000 -0.124 0.000 0.970 25 Q CA 0.797 56.511 55.803 -0.149 0.000 0.876 25 Q CB 0.127 28.730 28.738 -0.225 0.000 0.935 25 Q HN 0.744 nan 8.270 nan 0.000 0.455 26 S N -1.071 114.630 115.700 0.002 0.000 2.568 26 S HA 0.804 5.652 4.470 0.630 0.000 0.302 26 S C -0.782 173.802 174.600 -0.026 0.000 1.082 26 S CA -0.871 57.333 58.200 0.005 0.000 1.009 26 S CB 2.339 65.563 63.200 0.040 0.000 1.069 26 S HN 0.131 nan 8.310 nan 0.000 0.500 27 A N 1.387 124.169 122.820 -0.063 0.000 2.401 27 A HA 0.825 5.523 4.320 0.630 0.000 0.310 27 A C -0.725 176.927 177.584 0.113 0.000 1.075 27 A CA -0.821 51.216 52.037 -0.000 0.000 0.746 27 A CB 1.252 20.212 19.000 -0.068 0.000 1.277 27 A HN 0.885 nan 8.150 nan 0.000 0.425 28 E N -0.037 120.335 120.200 0.287 0.000 2.312 28 E HA 0.684 5.412 4.350 0.630 0.000 0.267 28 E C -0.260 176.611 176.600 0.451 0.000 0.894 28 E CA -0.919 55.737 56.400 0.426 0.000 0.773 28 E CB 2.621 32.505 29.700 0.307 0.000 1.241 28 E HN 0.957 nan 8.360 nan 0.000 0.432 29 G N 0.208 109.217 108.800 0.347 0.000 2.677 29 G HA2 0.494 4.832 3.960 0.630 0.000 0.291 29 G HA3 0.494 4.832 3.960 0.630 0.000 0.291 29 G C -1.289 173.313 174.900 -0.496 0.000 1.435 29 G CA -0.497 44.482 45.100 -0.202 0.000 0.826 29 G HN 0.279 nan 8.290 nan 0.000 0.491 30 T N 0.932 114.992 114.554 -0.824 0.000 2.786 30 T HA 0.637 5.365 4.350 0.630 0.000 0.283 30 T C -1.275 172.968 174.700 -0.762 0.000 0.992 30 T CA -0.042 61.730 62.100 -0.546 0.000 0.954 30 T CB 0.540 69.261 68.868 -0.245 0.000 0.934 30 T HN 0.291 nan 8.240 nan 0.000 0.440 31 F N 0.989 120.942 119.950 0.005 0.000 2.551 31 F HA 0.425 5.330 4.527 0.631 0.000 0.316 31 F C 0.782 176.595 175.800 0.023 0.000 1.089 31 F CA -1.078 56.904 58.000 -0.030 0.000 0.915 31 F CB 1.621 40.572 39.000 -0.081 0.000 1.186 31 F HN 0.276 nan 8.300 nan 0.000 0.456 32 T N 3.699 118.316 114.554 0.105 0.000 2.727 32 T HA 0.363 5.091 4.350 0.630 0.000 0.295 32 T C -0.586 174.081 174.700 -0.055 0.000 0.915 32 T CA 0.043 62.179 62.100 0.060 0.000 1.066 32 T CB -0.407 68.471 68.868 0.017 0.000 0.891 32 T HN 0.168 nan 8.240 nan 0.000 0.516 33 F N 3.739 123.693 119.950 0.007 0.000 2.432 33 F HA 0.452 5.356 4.527 0.629 0.000 0.329 33 F C -1.906 173.904 175.800 0.017 0.000 1.076 33 F CA -2.685 55.310 58.000 -0.009 0.000 1.018 33 F CB 0.724 39.688 39.000 -0.060 0.000 1.201 33 F HN 0.326 nan 8.300 nan 0.000 0.489 34 P HA 0.042 nan 4.420 nan 0.000 0.267 34 P C -0.243 177.147 177.300 0.150 0.000 1.200 34 P CA 0.305 63.499 63.100 0.157 0.000 0.772 34 P CB 0.729 32.546 31.700 0.195 0.000 0.855 35 A N 2.199 125.078 122.820 0.099 0.000 1.897 35 A HA -0.076 4.622 4.320 0.630 0.000 0.215 35 A C 0.998 178.631 177.584 0.081 0.000 1.181 35 A CA 1.275 53.359 52.037 0.078 0.000 0.620 35 A CB -0.659 18.372 19.000 0.052 0.000 0.821 35 A HN 0.536 nan 8.150 nan 0.000 0.443 36 D N 0.116 120.568 120.400 0.087 0.000 2.313 36 D HA 0.313 5.331 4.640 0.630 0.000 0.239 36 D C 0.656 177.038 176.300 0.136 0.000 1.142 36 D CA 0.210 54.262 54.000 0.086 0.000 0.847 36 D CB 1.464 42.296 40.800 0.053 0.000 1.082 36 D HN 0.208 nan 8.370 nan 0.000 0.480 37 V N 1.592 121.572 119.914 0.110 0.000 3.376 37 V HA 0.114 4.612 4.120 0.630 0.000 0.313 37 V C 1.662 177.795 176.094 0.064 0.000 1.393 37 V CA 0.546 62.912 62.300 0.110 0.000 1.125 37 V CB -0.584 31.277 31.823 0.062 0.000 1.037 37 V HN 0.594 nan 8.190 nan 0.000 0.440 38 T N -1.835 112.740 114.554 0.035 0.000 2.962 38 T HA 0.087 4.815 4.350 0.630 0.000 0.270 38 T C 1.480 176.161 174.700 -0.031 0.000 1.088 38 T CA 1.583 63.643 62.100 -0.066 0.000 1.127 38 T CB -0.160 68.649 68.868 -0.098 0.000 0.883 38 T HN 0.888 nan 8.240 nan 0.000 0.493 39 A N 0.682 123.551 122.820 0.081 0.000 2.465 39 A HA 0.616 5.315 4.320 0.630 0.000 0.255 39 A C 0.585 178.280 177.584 0.184 0.000 1.274 39 A CA -0.472 51.641 52.037 0.126 0.000 0.920 39 A CB 0.212 19.310 19.000 0.163 0.000 1.033 39 A HN 0.363 nan 8.150 nan 0.000 0.516 40 V N 1.244 121.219 119.914 0.101 0.000 2.521 40 V HA 0.065 4.563 4.120 0.630 0.000 0.286 40 V C 1.446 177.513 176.094 -0.045 0.000 1.034 40 V CA 0.533 62.796 62.300 -0.063 0.000 1.045 40 V CB 1.152 32.922 31.823 -0.088 0.000 0.974 40 V HN 0.554 nan 8.190 nan 0.000 0.480 41 K N 3.523 123.882 120.400 -0.067 0.000 2.168 41 K HA 0.151 4.849 4.320 0.630 0.000 0.201 41 K C 0.558 177.135 176.600 -0.038 0.000 1.049 41 K CA 0.989 57.255 56.287 -0.035 0.000 0.974 41 K CB 0.425 32.912 32.500 -0.021 0.000 0.792 41 K HN 0.741 nan 8.250 nan 0.000 0.463 42 T N 0.234 114.750 114.554 -0.063 0.000 2.956 42 T HA 0.532 5.260 4.350 0.630 0.000 0.312 42 T C -1.059 173.617 174.700 -0.040 0.000 1.151 42 T CA -0.613 61.464 62.100 -0.037 0.000 1.024 42 T CB 1.596 70.449 68.868 -0.024 0.000 1.140 42 T HN -0.003 nan 8.240 nan 0.000 0.473 43 I N 2.928 123.501 120.570 0.004 0.000 2.447 43 I HA 0.430 4.978 4.170 0.630 0.000 0.287 43 I C -0.492 175.662 176.117 0.061 0.000 1.023 43 I CA -1.062 60.277 61.300 0.064 0.000 1.083 43 I CB 1.636 39.705 38.000 0.115 0.000 1.245 43 I HN 0.162 nan 8.210 nan 0.000 0.434 44 K N 7.271 127.698 120.400 0.045 0.000 2.235 44 K HA 0.533 5.232 4.320 0.630 0.000 0.266 44 K C -0.769 175.694 176.600 -0.229 0.000 0.980 44 K CA -0.573 55.622 56.287 -0.154 0.000 0.849 44 K CB 2.577 34.932 32.500 -0.241 0.000 1.098 44 K HN 0.651 nan 8.250 nan 0.000 0.445 45 M N 3.392 122.745 119.600 -0.410 0.000 2.264 45 M HA 0.422 5.280 4.480 0.630 0.000 0.352 45 M C -1.454 174.397 176.300 -0.749 0.000 1.173 45 M CA -0.421 54.496 55.300 -0.638 0.000 1.075 45 M CB 0.520 32.808 32.600 -0.520 0.000 1.621 45 M HN 0.401 nan 8.290 nan 0.000 0.457 46 F N 5.588 125.279 119.950 -0.431 0.000 2.493 46 F HA 0.520 5.425 4.527 0.630 0.000 0.329 46 F C -0.632 174.977 175.800 -0.319 0.000 1.126 46 F CA -0.523 57.295 58.000 -0.302 0.000 0.937 46 F CB 1.428 40.301 39.000 -0.212 0.000 1.146 46 F HN 0.396 nan 8.300 nan 0.000 0.442 47 I N 4.294 124.765 120.570 -0.166 0.000 2.354 47 I HA 0.304 4.852 4.170 0.630 0.000 0.286 47 I C -0.600 175.432 176.117 -0.142 0.000 1.007 47 I CA -0.622 60.526 61.300 -0.253 0.000 1.167 47 I CB 1.112 38.758 38.000 -0.591 0.000 1.320 47 I HN 0.465 nan 8.210 nan 0.000 0.458 48 K N 5.472 125.853 120.400 -0.031 0.000 2.183 48 K HA 0.323 5.021 4.320 0.630 0.000 0.274 48 K C -0.430 176.219 176.600 0.082 0.000 1.009 48 K CA -0.535 55.756 56.287 0.006 0.000 0.888 48 K CB 1.543 34.041 32.500 -0.004 0.000 1.078 48 K HN 0.542 nan 8.250 nan 0.000 0.459 49 N N 3.043 121.771 118.700 0.046 0.000 2.479 49 N HA 0.087 5.205 4.740 0.630 0.000 0.261 49 N C -1.293 174.171 175.510 -0.076 0.000 0.979 49 N CA -0.489 52.546 53.050 -0.024 0.000 0.930 49 N CB 0.923 39.436 38.487 0.042 0.000 1.172 49 N HN 0.439 nan 8.380 nan 0.000 0.499 50 E N 2.683 122.814 120.200 -0.115 0.000 2.089 50 E HA 0.202 4.930 4.350 0.630 0.000 0.284 50 E C -0.880 175.663 176.600 -0.095 0.000 1.023 50 E CA -0.341 56.010 56.400 -0.081 0.000 0.819 50 E CB 1.272 30.933 29.700 -0.065 0.000 1.076 50 E HN 0.406 nan 8.360 nan 0.000 0.396 51 c N 6.979 125.543 118.600 -0.060 0.000 3.495 51 c HA 0.408 5.356 4.570 0.630 0.000 0.201 51 c C -2.599 171.484 174.090 -0.012 0.000 1.408 51 c CA -1.941 54.361 56.329 -0.044 0.000 1.367 51 c CB -0.543 41.944 42.510 -0.039 0.000 1.845 51 c HN 0.595 nan 8.230 nan 0.000 0.500 52 P HA 0.236 nan 4.420 nan 0.000 0.275 52 P C -0.136 177.172 177.300 0.012 0.000 1.227 52 P CA 0.704 63.802 63.100 -0.002 0.000 0.781 52 P CB 0.348 32.044 31.700 -0.008 0.000 0.906 53 N N 1.777 120.488 118.700 0.018 0.000 2.735 53 N HA -0.201 4.917 4.740 0.630 0.000 0.248 53 N C -0.603 174.938 175.510 0.051 0.000 1.083 53 N CA 0.627 53.692 53.050 0.025 0.000 0.703 53 N CB -1.454 37.042 38.487 0.016 0.000 1.005 53 N HN 0.536 nan 8.380 nan 0.000 0.550 54 K N -2.764 117.686 120.400 0.082 0.000 3.077 54 K HA -0.242 4.456 4.320 0.630 0.000 0.264 54 K C 0.795 177.455 176.600 0.100 0.000 1.008 54 K CA 1.297 57.672 56.287 0.146 0.000 0.740 54 K CB -2.161 30.470 32.500 0.218 0.000 1.273 54 K HN 0.665 nan 8.250 nan 0.000 0.477 55 T N -3.135 111.450 114.554 0.052 0.000 3.107 55 T HA 0.151 4.879 4.350 0.630 0.000 0.249 55 T C 1.115 175.819 174.700 0.008 0.000 1.096 55 T CA 0.167 62.284 62.100 0.029 0.000 1.012 55 T CB -0.533 68.342 68.868 0.011 0.000 0.977 55 T HN 0.486 nan 8.240 nan 0.000 0.527 56 c N 0.220 118.819 118.600 -0.002 0.000 2.505 56 c HA 0.713 5.661 4.570 0.630 0.000 0.358 56 c C 0.123 174.187 174.090 -0.043 0.000 1.226 56 c CA -1.518 54.789 56.329 -0.036 0.000 1.900 56 c CB 1.214 43.682 42.510 -0.070 0.000 2.306 56 c HN 0.354 nan 8.230 nan 0.000 0.512 57 D N 1.632 122.008 120.400 -0.041 0.000 2.426 57 D HA 0.014 5.032 4.640 0.630 0.000 0.261 57 D C 1.341 177.568 176.300 -0.121 0.000 1.245 57 D CA 0.415 54.403 54.000 -0.020 0.000 0.917 57 D CB 0.542 41.356 40.800 0.024 0.000 1.123 57 D HN 0.784 nan 8.370 nan 0.000 0.508 58 E N 3.144 123.145 120.200 -0.332 0.000 2.482 58 E HA -0.098 4.630 4.350 0.630 0.000 0.196 58 E C 0.055 176.209 176.600 -0.743 0.000 1.047 58 E CA -0.099 55.862 56.400 -0.731 0.000 0.869 58 E CB -0.212 28.477 29.700 -1.686 0.000 0.836 58 E HN 0.444 nan 8.360 nan 0.000 0.520 59 W N 3.347 124.491 121.300 -0.259 0.000 2.129 59 W HA 0.086 5.114 4.660 0.614 0.000 0.349 59 W C 0.549 176.907 176.519 -0.269 0.000 1.279 59 W CA -0.483 56.763 57.345 -0.164 0.000 1.306 59 W CB 0.479 29.905 29.460 -0.058 0.000 1.140 59 W HN -0.056 nan 8.180 nan 0.000 0.613 60 D N 2.203 122.482 120.400 -0.202 0.000 2.402 60 D HA 0.100 5.118 4.640 0.630 0.000 0.235 60 D C -0.172 176.079 176.300 -0.083 0.000 1.226 60 D CA -0.293 53.512 54.000 -0.325 0.000 0.918 60 D CB 0.179 40.560 40.800 -0.699 0.000 1.043 60 D HN -0.007 nan 8.370 nan 0.000 0.506 61 R N 1.904 122.358 120.500 -0.076 0.000 2.474 61 R HA 0.215 4.933 4.340 0.630 0.000 0.295 61 R C -0.292 175.913 176.300 -0.158 0.000 0.980 61 R CA -1.052 55.004 56.100 -0.074 0.000 0.934 61 R CB 0.571 30.804 30.300 -0.112 0.000 1.101 61 R HN 0.474 nan 8.270 nan 0.000 0.469 62 Y N 1.238 121.373 120.300 -0.274 0.000 2.712 62 Y HA 0.185 5.108 4.550 0.623 0.000 0.333 62 Y C -0.379 175.262 175.900 -0.432 0.000 1.225 62 Y CA 0.485 58.377 58.100 -0.346 0.000 1.499 62 Y CB 0.499 38.825 38.460 -0.223 0.000 1.288 62 Y HN 0.706 nan 8.280 nan 0.000 0.575 63 A N 5.286 127.606 122.820 -0.834 0.000 2.594 63 A HA 0.685 5.383 4.320 0.630 0.000 0.295 63 A C -1.664 175.354 177.584 -0.943 0.000 1.071 63 A CA -0.673 50.827 52.037 -0.896 0.000 0.685 63 A CB 1.386 19.550 19.000 -1.393 0.000 1.285 63 A HN 0.920 nan 8.150 nan 0.000 0.405 64 N N -0.678 117.748 118.700 -0.455 0.000 2.708 64 N HA 0.604 5.722 4.740 0.630 0.000 0.257 64 N C -1.809 173.581 175.510 -0.200 0.000 1.373 64 N CA -0.617 52.224 53.050 -0.348 0.000 0.843 64 N CB 1.385 39.593 38.487 -0.464 0.000 1.503 64 N HN 0.531 nan 8.380 nan 0.000 0.504 65 V N 0.829 120.602 119.914 -0.235 0.000 2.604 65 V HA 0.565 5.063 4.120 0.630 0.000 0.305 65 V C -1.250 174.716 176.094 -0.213 0.000 1.043 65 V CA -0.490 61.751 62.300 -0.099 0.000 0.888 65 V CB 0.800 32.624 31.823 0.001 0.000 0.995 65 V HN 0.663 nan 8.190 nan 0.000 0.429 66 Y N 2.206 122.502 120.300 -0.006 0.000 2.524 66 Y HA 0.736 5.665 4.550 0.632 0.000 0.344 66 Y C -0.045 175.975 175.900 0.201 0.000 1.012 66 Y CA -1.021 57.111 58.100 0.054 0.000 1.068 66 Y CB 2.135 40.627 38.460 0.053 0.000 1.249 66 Y HN 0.426 nan 8.280 nan 0.000 0.468 67 V N 2.684 122.796 119.914 0.329 0.000 2.628 67 V HA 0.471 4.969 4.120 0.630 0.000 0.306 67 V C -0.879 175.317 176.094 0.169 0.000 1.045 67 V CA -1.040 61.385 62.300 0.207 0.000 0.905 67 V CB 1.658 33.433 31.823 -0.081 0.000 0.997 67 V HN 0.776 nan 8.190 nan 0.000 0.436 68 K N 5.111 125.478 120.400 -0.055 0.000 2.201 68 K HA 0.292 4.990 4.320 0.630 0.000 0.278 68 K C 0.038 176.359 176.600 -0.466 0.000 1.027 68 K CA -0.513 55.463 56.287 -0.518 0.000 0.909 68 K CB 0.589 32.503 32.500 -0.976 0.000 1.062 68 K HN 0.804 nan 8.250 nan 0.000 0.465 69 N N 4.025 122.373 118.700 -0.585 0.000 2.452 69 N HA -0.018 5.100 4.740 0.630 0.000 0.266 69 N C 0.103 175.427 175.510 -0.309 0.000 1.175 69 N CA 0.530 53.303 53.050 -0.461 0.000 0.945 69 N CB 0.896 39.078 38.487 -0.508 0.000 1.063 69 N HN 0.597 nan 8.380 nan 0.000 0.472 70 K N 1.328 121.593 120.400 -0.224 0.000 2.211 70 K HA -0.091 4.607 4.320 0.630 0.000 0.203 70 K C 1.607 178.122 176.600 -0.143 0.000 1.050 70 K CA 1.631 57.812 56.287 -0.176 0.000 0.945 70 K CB 0.169 32.594 32.500 -0.125 0.000 0.732 70 K HN 0.724 nan 8.250 nan 0.000 0.451 71 T N -2.386 112.095 114.554 -0.121 0.000 3.010 71 T HA -0.062 4.666 4.350 0.630 0.000 0.252 71 T C 2.103 176.751 174.700 -0.087 0.000 1.047 71 T CA 1.141 63.188 62.100 -0.087 0.000 1.140 71 T CB -0.189 68.645 68.868 -0.057 0.000 0.885 71 T HN 0.189 nan 8.240 nan 0.000 0.464 72 T N -1.993 112.503 114.554 -0.096 0.000 3.057 72 T HA 0.429 5.157 4.350 0.630 0.000 0.254 72 T C 2.039 176.668 174.700 -0.119 0.000 1.094 72 T CA 0.901 62.955 62.100 -0.076 0.000 1.088 72 T CB -0.502 68.351 68.868 -0.024 0.000 0.934 72 T HN 1.024 nan 8.240 nan 0.000 0.497 73 G N 1.159 109.839 108.800 -0.200 0.000 2.184 73 G HA2 -0.285 4.053 3.960 0.630 0.000 0.264 73 G HA3 -0.285 4.053 3.960 0.630 0.000 0.264 73 G C -0.137 174.541 174.900 -0.369 0.000 0.975 73 G CA 0.366 45.292 45.100 -0.289 0.000 0.642 73 G HN 0.842 nan 8.290 nan 0.000 0.536 74 E N -0.486 119.568 120.200 -0.242 0.000 2.331 74 E HA 0.403 5.131 4.350 0.630 0.000 0.272 74 E C -0.172 176.328 176.600 -0.168 0.000 1.036 74 E CA -1.020 55.319 56.400 -0.102 0.000 0.864 74 E CB 0.380 30.174 29.700 0.157 0.000 1.035 74 E HN 0.340 nan 8.360 nan 0.000 0.408 75 W N 3.798 125.116 121.300 0.031 0.000 2.316 75 W HA 0.238 5.277 4.660 0.632 0.000 0.311 75 W C -0.488 176.296 176.519 0.442 0.000 1.217 75 W CA -0.470 56.912 57.345 0.063 0.000 1.199 75 W CB 0.630 29.964 29.460 -0.210 0.000 1.202 75 W HN 0.403 nan 8.180 nan 0.000 0.528 76 Y N 2.026 122.637 120.300 0.519 0.000 2.335 76 Y HA 0.149 5.077 4.550 0.630 0.000 0.338 76 Y C 0.424 176.483 175.900 0.265 0.000 0.977 76 Y CA -1.446 56.925 58.100 0.453 0.000 1.114 76 Y CB 1.358 39.989 38.460 0.286 0.000 1.182 76 Y HN 0.351 nan 8.280 nan 0.000 0.463 77 E N 5.164 125.601 120.200 0.394 0.000 2.265 77 E HA 0.057 4.785 4.350 0.630 0.000 0.272 77 E C 0.502 176.906 176.600 -0.327 0.000 1.067 77 E CA -0.123 56.132 56.400 -0.242 0.000 0.900 77 E CB 0.590 30.148 29.700 -0.236 0.000 1.017 77 E HN 0.811 nan 8.360 nan 0.000 0.431 78 I N 1.452 121.721 120.570 -0.502 0.000 3.462 78 I HA 0.423 4.971 4.170 0.630 0.000 0.290 78 I C 0.638 176.632 176.117 -0.203 0.000 1.236 78 I CA -0.054 60.880 61.300 -0.610 0.000 1.418 78 I CB 0.692 38.268 38.000 -0.706 0.000 1.102 78 I HN 0.392 nan 8.210 nan 0.000 0.441 79 G N 1.377 110.063 108.800 -0.189 0.000 2.732 79 G HA2 0.567 4.905 3.960 0.630 0.000 0.296 79 G HA3 0.567 4.905 3.960 0.630 0.000 0.296 79 G C -1.891 172.926 174.900 -0.139 0.000 1.448 79 G CA -0.760 44.273 45.100 -0.113 0.000 0.911 79 G HN 0.211 nan 8.290 nan 0.000 0.528 80 R N 0.237 120.675 120.500 -0.103 0.000 2.725 80 R HA 0.813 5.531 4.340 0.630 0.000 0.277 80 R C -1.396 174.878 176.300 -0.044 0.000 0.987 80 R CA -0.828 55.145 56.100 -0.213 0.000 0.901 80 R CB 1.785 31.878 30.300 -0.345 0.000 1.207 80 R HN 0.743 nan 8.270 nan 0.000 0.463 81 F N 1.456 121.191 119.950 -0.358 0.000 2.711 81 F HA 0.609 5.512 4.527 0.627 0.000 0.313 81 F C -1.652 173.973 175.800 -0.293 0.000 1.141 81 F CA -1.367 56.478 58.000 -0.259 0.000 0.941 81 F CB 1.035 39.925 39.000 -0.182 0.000 1.349 81 F HN 0.065 nan 8.300 nan 0.000 0.464 82 I N 2.156 122.657 120.570 -0.115 0.000 2.362 82 I HA 0.295 4.843 4.170 0.630 0.000 0.289 82 I C 0.314 176.454 176.117 0.038 0.000 0.994 82 I CA -0.503 60.682 61.300 -0.192 0.000 1.158 82 I CB 1.378 39.264 38.000 -0.191 0.000 1.315 82 I HN 0.857 nan 8.210 nan 0.000 0.451 83 T N 4.724 119.270 114.554 -0.013 0.000 2.903 83 T HA 0.263 4.991 4.350 0.630 0.000 0.314 83 T C -2.481 172.248 174.700 0.049 0.000 1.078 83 T CA -0.943 61.231 62.100 0.122 0.000 1.114 83 T CB 0.280 69.197 68.868 0.082 0.000 0.987 83 T HN 0.294 nan 8.240 nan 0.000 0.548 84 P HA 0.175 nan 4.420 nan 0.000 0.272 84 P C -0.644 176.670 177.300 0.023 0.000 1.230 84 P CA -0.471 62.673 63.100 0.074 0.000 0.788 84 P CB 0.083 31.825 31.700 0.070 0.000 0.949 85 Y N -0.102 120.238 120.300 0.067 0.000 2.411 85 Y HA 0.053 4.965 4.550 0.604 0.000 0.333 85 Y C 1.129 177.047 175.900 0.031 0.000 1.186 85 Y CA 0.791 58.865 58.100 -0.045 0.000 1.381 85 Y CB 0.026 38.528 38.460 0.070 0.000 1.273 85 Y HN 0.627 nan 8.280 nan 0.000 0.546 86 W N -1.017 120.320 121.300 0.063 0.000 0.884 86 W HA -0.338 4.697 4.660 0.624 0.000 0.219 86 W C 0.091 176.593 176.519 -0.028 0.000 0.924 86 W CA 1.261 58.596 57.345 -0.017 0.000 0.352 86 W CB -1.541 27.898 29.460 -0.035 0.000 1.918 86 W HN 0.435 nan 8.180 nan 0.000 1.397 87 V N -1.636 118.384 119.914 0.178 0.000 3.166 87 V HA 1.016 5.514 4.120 0.630 0.000 0.317 87 V C 0.658 176.772 176.094 0.033 0.000 1.136 87 V CA -0.451 61.898 62.300 0.081 0.000 1.035 87 V CB 1.062 32.909 31.823 0.041 0.000 1.110 87 V HN 0.298 nan 8.190 nan 0.000 0.450 88 G N 0.334 109.138 108.800 0.006 0.000 2.630 88 G HA2 0.453 4.791 3.960 0.630 0.000 0.223 88 G HA3 0.453 4.791 3.960 0.630 0.000 0.223 88 G C 0.623 175.522 174.900 -0.002 0.000 1.434 88 G CA 0.284 45.381 45.100 -0.005 0.000 1.057 88 G HN 1.387 nan 8.290 nan 0.000 0.570 89 T N -1.493 113.057 114.554 -0.008 0.000 3.186 89 T HA 0.146 4.874 4.350 0.630 0.000 0.257 89 T C 1.509 176.196 174.700 -0.020 0.000 1.029 89 T CA 0.768 62.861 62.100 -0.012 0.000 0.916 89 T CB 0.341 69.198 68.868 -0.018 0.000 1.041 89 T HN 0.599 nan 8.240 nan 0.000 0.562 90 E N 1.942 122.128 120.200 -0.023 0.000 2.209 90 E HA -0.188 4.540 4.350 0.630 0.000 0.196 90 E C 1.435 178.019 176.600 -0.027 0.000 0.993 90 E CA 0.828 57.213 56.400 -0.026 0.000 0.819 90 E CB -0.292 29.393 29.700 -0.026 0.000 0.745 90 E HN 0.323 nan 8.360 nan 0.000 0.477 91 K N 0.580 120.962 120.400 -0.030 0.000 2.280 91 K HA 0.045 4.743 4.320 0.630 0.000 0.202 91 K C 0.848 177.437 176.600 -0.019 0.000 1.047 91 K CA 0.436 56.706 56.287 -0.029 0.000 0.942 91 K CB -0.104 32.372 32.500 -0.040 0.000 0.739 91 K HN 0.282 nan 8.250 nan 0.000 0.457 92 L N 1.942 123.156 121.223 -0.016 0.000 2.262 92 L HA 0.175 4.893 4.340 0.630 0.000 0.288 92 L C -1.681 175.175 176.870 -0.022 0.000 1.035 92 L CA -1.781 53.053 54.840 -0.009 0.000 0.820 92 L CB 1.419 43.480 42.059 0.005 0.000 1.204 92 L HN -0.207 nan 8.230 nan 0.000 0.424 93 P HA -0.075 nan 4.420 nan 0.000 0.218 93 P C 1.146 178.396 177.300 -0.082 0.000 1.149 93 P CA 1.204 64.272 63.100 -0.053 0.000 0.817 93 P CB 0.194 31.860 31.700 -0.056 0.000 0.785 94 R N -1.542 118.901 120.500 -0.096 0.000 2.334 94 R HA 0.328 5.047 4.340 0.630 0.000 0.216 94 R C 0.946 177.217 176.300 -0.049 0.000 0.905 94 R CA 0.603 56.589 56.100 -0.189 0.000 1.064 94 R CB 0.114 30.155 30.300 -0.432 0.000 1.046 94 R HN 0.192 nan 8.270 nan 0.000 0.508 95 G N 1.136 109.944 108.800 0.014 0.000 2.660 95 G HA2 -0.234 4.104 3.960 0.630 0.000 0.247 95 G HA3 -0.234 4.104 3.960 0.630 0.000 0.247 95 G C -0.632 174.303 174.900 0.059 0.000 1.328 95 G CA -0.981 44.136 45.100 0.028 0.000 0.884 95 G HN 0.079 nan 8.290 nan 0.000 0.531 96 L N 0.688 121.875 121.223 -0.061 0.000 2.367 96 L HA 0.478 5.196 4.340 0.630 0.000 0.275 96 L C 0.834 177.599 176.870 -0.177 0.000 1.129 96 L CA -0.033 54.731 54.840 -0.126 0.000 0.839 96 L CB 1.149 43.048 42.059 -0.266 0.000 1.133 96 L HN 0.716 nan 8.230 nan 0.000 0.453 97 E N 4.481 124.560 120.200 -0.201 0.000 2.158 97 E HA 0.587 5.315 4.350 0.630 0.000 0.271 97 E C -1.279 175.120 176.600 -0.335 0.000 0.911 97 E CA -0.581 55.556 56.400 -0.439 0.000 0.767 97 E CB 1.337 30.786 29.700 -0.418 0.000 1.120 97 E HN 0.453 nan 8.360 nan 0.000 0.405 98 I N 3.391 123.729 120.570 -0.386 0.000 2.499 98 I HA 0.181 4.729 4.170 0.630 0.000 0.288 98 I C -0.546 175.447 176.117 -0.207 0.000 1.048 98 I CA -0.979 60.185 61.300 -0.227 0.000 1.062 98 I CB 1.895 39.794 38.000 -0.168 0.000 1.238 98 I HN 0.504 nan 8.210 nan 0.000 0.426 99 D N 5.873 126.198 120.400 -0.125 0.000 2.343 99 D HA 0.161 5.179 4.640 0.630 0.000 0.255 99 D C 0.428 176.734 176.300 0.010 0.000 1.187 99 D CA 0.068 54.025 54.000 -0.071 0.000 0.875 99 D CB 1.779 42.546 40.800 -0.055 0.000 1.136 99 D HN 0.409 nan 8.370 nan 0.000 0.469 100 V N 1.257 121.210 119.914 0.065 0.000 3.070 100 V HA 0.130 4.629 4.120 0.630 0.000 0.345 100 V C 1.479 177.675 176.094 0.170 0.000 1.403 100 V CA -0.247 62.167 62.300 0.190 0.000 1.155 100 V CB -0.057 31.907 31.823 0.234 0.000 1.140 100 V HN 0.434 nan 8.190 nan 0.000 0.505 101 T N 0.662 115.260 114.554 0.074 0.000 2.737 101 T HA -0.200 4.528 4.350 0.630 0.000 0.269 101 T C 1.410 176.107 174.700 -0.005 0.000 1.040 101 T CA 2.309 64.428 62.100 0.032 0.000 1.142 101 T CB -0.399 68.477 68.868 0.013 0.000 0.861 101 T HN 0.565 nan 8.240 nan 0.000 0.456 102 D N 0.784 121.145 120.400 -0.066 0.000 2.228 102 D HA -0.071 4.947 4.640 0.630 0.000 0.203 102 D C 0.990 177.004 176.300 -0.477 0.000 0.988 102 D CA 0.933 54.768 54.000 -0.275 0.000 0.864 102 D CB -0.343 40.187 40.800 -0.449 0.000 0.928 102 D HN 0.468 nan 8.370 nan 0.000 0.469 103 F N 0.590 120.495 119.950 -0.075 0.000 2.645 103 F HA 0.156 5.061 4.527 0.629 0.000 0.300 103 F C 1.836 177.574 175.800 -0.103 0.000 1.115 103 F CA -0.341 57.604 58.000 -0.091 0.000 1.355 103 F CB -0.049 38.883 39.000 -0.114 0.000 1.026 103 F HN -0.072 nan 8.300 nan 0.000 0.536 104 K N 0.034 120.445 120.400 0.018 0.000 2.152 104 K HA -0.200 4.498 4.320 0.630 0.000 0.206 104 K C 2.006 178.590 176.600 -0.026 0.000 1.048 104 K CA 1.804 58.080 56.287 -0.019 0.000 0.933 104 K CB -0.801 31.692 32.500 -0.011 0.000 0.721 104 K HN 0.289 nan 8.250 nan 0.000 0.447 105 S N 0.706 116.404 115.700 -0.002 0.000 2.442 105 S HA -0.079 4.769 4.470 0.630 0.000 0.236 105 S C 1.715 176.305 174.600 -0.016 0.000 1.007 105 S CA 0.823 59.028 58.200 0.008 0.000 0.965 105 S CB -0.243 62.974 63.200 0.027 0.000 0.773 105 S HN 0.281 nan 8.310 nan 0.000 0.504 106 L N -0.041 121.164 121.223 -0.029 0.000 2.556 106 L HA 0.449 5.167 4.340 0.630 0.000 0.226 106 L C 0.616 177.349 176.870 -0.228 0.000 1.089 106 L CA 0.487 55.274 54.840 -0.088 0.000 0.864 106 L CB -0.088 41.949 42.059 -0.037 0.000 1.067 106 L HN 0.254 nan 8.230 nan 0.000 0.477 107 L N -0.187 120.848 121.223 -0.313 0.000 2.598 107 L HA 0.352 5.071 4.340 0.630 0.000 0.241 107 L C 0.080 176.664 176.870 -0.476 0.000 1.244 107 L CA -0.026 54.366 54.840 -0.747 0.000 1.198 107 L CB 0.025 41.556 42.059 -0.880 0.000 1.448 107 L HN 0.025 nan 8.230 nan 0.000 0.406 108 S N 0.715 116.266 115.700 -0.248 0.000 2.603 108 S HA 0.741 5.589 4.470 0.630 0.000 0.274 108 S C 0.052 174.672 174.600 0.033 0.000 1.168 108 S CA 0.252 58.441 58.200 -0.018 0.000 0.963 108 S CB 1.349 64.539 63.200 -0.017 0.000 1.078 108 S HN 0.798 nan 8.310 nan 0.000 0.477 109 G N 4.652 113.519 108.800 0.111 0.000 2.645 109 G HA2 -0.246 4.092 3.960 0.630 0.000 0.246 109 G HA3 -0.246 4.092 3.960 0.630 0.000 0.246 109 G C -0.469 174.507 174.900 0.127 0.000 1.322 109 G CA -0.116 45.039 45.100 0.093 0.000 0.898 109 G HN 0.961 nan 8.290 nan 0.000 0.573 110 N N 1.059 119.802 118.700 0.071 0.000 2.416 110 N HA 0.453 5.571 4.740 0.630 0.000 0.265 110 N C -0.421 175.118 175.510 0.048 0.000 1.195 110 N CA 0.462 53.551 53.050 0.066 0.000 0.943 110 N CB 0.583 39.077 38.487 0.012 0.000 1.115 110 N HN 0.579 nan 8.380 nan 0.000 0.481 111 T N 1.651 116.273 114.554 0.114 0.000 2.848 111 T HA 0.214 4.942 4.350 0.630 0.000 0.285 111 T C -0.439 174.327 174.700 0.110 0.000 0.995 111 T CA -0.712 61.423 62.100 0.058 0.000 0.970 111 T CB 1.457 70.317 68.868 -0.012 0.000 0.976 111 T HN 0.350 nan 8.240 nan 0.000 0.441 112 E N 2.594 122.823 120.200 0.049 0.000 2.259 112 E HA 0.503 5.232 4.350 0.630 0.000 0.281 112 E C -0.599 176.225 176.600 0.374 0.000 1.027 112 E CA -0.423 56.066 56.400 0.149 0.000 0.838 112 E CB 1.070 30.787 29.700 0.028 0.000 1.066 112 E HN 0.393 nan 8.360 nan 0.000 0.401 113 L N 2.553 124.105 121.223 0.548 0.000 2.323 113 L HA 0.578 5.297 4.340 0.630 0.000 0.265 113 L C -0.327 176.944 176.870 0.669 0.000 1.012 113 L CA -0.961 54.256 54.840 0.629 0.000 0.820 113 L CB 1.865 44.222 42.059 0.497 0.000 1.334 113 L HN 0.381 nan 8.230 nan 0.000 0.427 114 K N 2.044 122.679 120.400 0.391 0.000 2.482 114 K HA 0.607 5.305 4.320 0.630 0.000 0.251 114 K C -1.879 174.776 176.600 0.091 0.000 0.936 114 K CA -0.521 55.791 56.287 0.042 0.000 0.791 114 K CB 2.742 34.726 32.500 -0.859 0.000 1.213 114 K HN 0.610 nan 8.250 nan 0.000 0.428 115 I N 4.529 125.012 120.570 -0.144 0.000 2.465 115 I HA 0.429 4.977 4.170 0.630 0.000 0.291 115 I C -1.820 174.216 176.117 -0.136 0.000 1.014 115 I CA -0.845 60.319 61.300 -0.227 0.000 1.093 115 I CB 1.143 38.816 38.000 -0.546 0.000 1.267 115 I HN 0.797 nan 8.210 nan 0.000 0.431 116 Y N 5.939 126.124 120.300 -0.192 0.000 2.462 116 Y HA 0.652 5.579 4.550 0.627 0.000 0.346 116 Y C -1.314 174.470 175.900 -0.192 0.000 0.976 116 Y CA -0.319 57.689 58.100 -0.153 0.000 1.044 116 Y CB 2.133 40.549 38.460 -0.073 0.000 1.230 116 Y HN 0.508 nan 8.280 nan 0.000 0.455 117 T N 4.955 118.935 114.554 -0.957 0.000 2.881 117 T HA 0.161 4.889 4.350 0.630 0.000 0.290 117 T C -0.768 173.206 174.700 -1.210 0.000 1.000 117 T CA -0.834 60.779 62.100 -0.812 0.000 0.978 117 T CB 1.425 70.101 68.868 -0.319 0.000 0.997 117 T HN 0.718 nan 8.240 nan 0.000 0.443 118 E N 2.390 122.092 120.200 -0.830 0.000 2.467 118 E HA 0.116 4.844 4.350 0.630 0.000 0.321 118 E C -0.093 175.999 176.600 -0.847 0.000 1.388 118 E CA -0.131 55.838 56.400 -0.718 0.000 1.508 118 E CB 0.028 29.589 29.700 -0.232 0.000 1.250 118 E HN 0.500 nan 8.360 nan 0.000 0.500 119 T N 0.397 114.418 114.554 -0.889 0.000 2.837 119 T HA 0.250 4.978 4.350 0.630 0.000 0.285 119 T C -0.335 173.867 174.700 -0.831 0.000 0.984 119 T CA -0.509 61.228 62.100 -0.605 0.000 1.049 119 T CB 0.520 69.209 68.868 -0.298 0.000 0.947 119 T HN 0.451 nan 8.240 nan 0.000 0.472 120 W N 4.629 125.834 121.300 -0.159 0.000 2.693 120 W HA 0.513 5.548 4.660 0.624 0.000 0.415 120 W C -0.373 176.157 176.519 0.018 0.000 0.932 120 W CA -0.687 56.462 57.345 -0.327 0.000 2.200 120 W CB 0.581 29.800 29.460 -0.402 0.000 1.188 120 W HN 0.206 nan 8.180 nan 0.000 0.665 121 L N -0.248 121.139 121.223 0.273 0.000 2.409 121 L HA 0.492 5.210 4.340 0.630 0.000 0.262 121 L C 1.261 178.252 176.870 0.201 0.000 0.992 121 L CA -0.653 54.342 54.840 0.257 0.000 0.817 121 L CB 1.882 44.046 42.059 0.175 0.000 1.350 121 L HN -0.075 nan 8.230 nan 0.000 0.411 122 A N 1.724 124.639 122.820 0.159 0.000 1.972 122 A HA -0.137 4.561 4.320 0.630 0.000 0.219 122 A C 1.934 179.546 177.584 0.046 0.000 1.169 122 A CA 1.489 53.574 52.037 0.079 0.000 0.635 122 A CB -0.288 18.741 19.000 0.048 0.000 0.810 122 A HN 0.824 nan 8.150 nan 0.000 0.446 123 K N -0.886 119.544 120.400 0.051 0.000 2.147 123 K HA 0.082 4.780 4.320 0.630 0.000 0.205 123 K C 1.484 178.078 176.600 -0.010 0.000 1.049 123 K CA 0.429 56.730 56.287 0.022 0.000 0.936 123 K CB -0.538 31.980 32.500 0.028 0.000 0.722 123 K HN 0.632 nan 8.250 nan 0.000 0.446 124 G N 1.375 110.171 108.800 -0.007 0.000 2.578 124 G HA2 -0.299 4.039 3.960 0.630 0.000 0.284 124 G HA3 -0.299 4.039 3.960 0.630 0.000 0.284 124 G C -0.467 174.372 174.900 -0.101 0.000 1.283 124 G CA -0.062 45.006 45.100 -0.054 0.000 0.944 124 G HN 0.220 nan 8.290 nan 0.000 0.558 125 R N 0.406 120.809 120.500 -0.162 0.000 2.725 125 R HA 0.590 5.308 4.340 0.630 0.000 0.277 125 R C -0.702 175.310 176.300 -0.481 0.000 0.987 125 R CA -0.661 55.243 56.100 -0.325 0.000 0.901 125 R CB 1.940 32.041 30.300 -0.333 0.000 1.207 125 R HN 0.817 nan 8.270 nan 0.000 0.463 126 E N 2.053 121.880 120.200 -0.621 0.000 2.210 126 E HA 0.474 5.202 4.350 0.630 0.000 0.266 126 E C -1.342 174.890 176.600 -0.614 0.000 0.883 126 E CA -0.475 55.649 56.400 -0.461 0.000 0.761 126 E CB 1.263 30.838 29.700 -0.208 0.000 1.156 126 E HN 0.401 nan 8.360 nan 0.000 0.412 127 Y N 0.620 120.904 120.300 -0.028 0.000 2.576 127 Y HA 0.474 5.401 4.550 0.627 0.000 0.346 127 Y C -0.290 175.613 175.900 0.005 0.000 1.018 127 Y CA -0.855 57.227 58.100 -0.029 0.000 1.050 127 Y CB 2.623 41.050 38.460 -0.055 0.000 1.280 127 Y HN 0.311 nan 8.280 nan 0.000 0.474 128 S N 1.060 116.869 115.700 0.180 0.000 2.521 128 S HA 0.768 5.616 4.470 0.630 0.000 0.295 128 S C -1.348 173.305 174.600 0.088 0.000 1.098 128 S CA -0.774 57.506 58.200 0.132 0.000 0.999 128 S CB 1.748 64.989 63.200 0.069 0.000 1.034 128 S HN 0.337 nan 8.310 nan 0.000 0.483 129 V N 3.886 123.851 119.914 0.085 0.000 2.588 129 V HA 0.603 5.101 4.120 0.630 0.000 0.304 129 V C -0.895 175.142 176.094 -0.095 0.000 1.042 129 V CA -0.773 61.511 62.300 -0.027 0.000 0.877 129 V CB 1.883 33.742 31.823 0.060 0.000 0.996 129 V HN 1.013 nan 8.190 nan 0.000 0.425 130 D N 2.899 123.192 120.400 -0.178 0.000 2.552 130 D HA 0.579 5.597 4.640 0.630 0.000 0.239 130 D C -1.601 174.571 176.300 -0.212 0.000 1.139 130 D CA -0.518 53.429 54.000 -0.089 0.000 0.914 130 D CB 2.638 43.424 40.800 -0.023 0.000 1.461 130 D HN 0.218 nan 8.370 nan 0.000 0.462 131 F N 0.038 120.042 119.950 0.090 0.000 2.529 131 F HA 0.275 5.181 4.527 0.631 0.000 0.320 131 F C -0.301 175.582 175.800 0.138 0.000 1.118 131 F CA -0.831 57.259 58.000 0.150 0.000 0.915 131 F CB 2.005 41.123 39.000 0.198 0.000 1.161 131 F HN 0.001 nan 8.300 nan 0.000 0.445 132 D N 3.773 124.373 120.400 0.332 0.000 2.274 132 D HA 0.458 5.476 4.640 0.630 0.000 0.239 132 D C -0.287 176.108 176.300 0.159 0.000 1.104 132 D CA 0.057 54.192 54.000 0.226 0.000 0.840 132 D CB 1.455 42.407 40.800 0.253 0.000 1.100 132 D HN 0.311 nan 8.370 nan 0.000 0.477 133 I N 2.248 122.864 120.570 0.077 0.000 2.339 133 I HA 0.243 4.791 4.170 0.630 0.000 0.290 133 I C -0.346 175.623 176.117 -0.247 0.000 0.994 133 I CA -0.946 60.294 61.300 -0.101 0.000 1.191 133 I CB 1.620 39.532 38.000 -0.147 0.000 1.343 133 I HN -0.086 nan 8.210 nan 0.000 0.458 134 V N 6.979 126.735 119.914 -0.264 0.000 2.347 134 V HA 0.330 4.828 4.120 0.630 0.000 0.280 134 V C -0.575 175.345 176.094 -0.290 0.000 1.021 134 V CA -0.665 61.531 62.300 -0.173 0.000 0.847 134 V CB 0.771 32.565 31.823 -0.047 0.000 0.990 134 V HN 0.397 nan 8.190 nan 0.000 0.444 135 Y N 3.006 123.325 120.300 0.032 0.000 2.352 135 Y HA 0.830 5.759 4.550 0.631 0.000 0.326 135 Y C 0.961 176.867 175.900 0.009 0.000 1.166 135 Y CA 0.658 58.770 58.100 0.019 0.000 1.182 135 Y CB 2.019 40.489 38.460 0.017 0.000 1.216 135 Y HN 0.818 nan 8.280 nan 0.000 0.474 136 G N -0.056 108.838 108.800 0.156 0.000 2.725 136 G HA2 0.268 4.606 3.960 0.630 0.000 0.098 136 G HA3 0.268 4.606 3.960 0.630 0.000 0.098 136 G C -1.205 173.725 174.900 0.050 0.000 1.188 136 G CA -0.658 44.491 45.100 0.081 0.000 1.237 136 G HN 0.343 nan 8.290 nan 0.000 0.596 137 T N 3.493 118.056 114.554 0.014 0.000 3.141 137 T HA 0.559 5.287 4.350 0.630 0.000 0.377 137 T C -2.732 171.948 174.700 -0.034 0.000 1.258 137 T CA -0.639 61.453 62.100 -0.013 0.000 1.263 137 T CB 1.852 70.707 68.868 -0.022 0.000 1.066 137 T HN 0.407 nan 8.240 nan 0.000 0.546 138 P HA 0.211 nan 4.420 nan 0.000 0.270 138 P C 0.298 177.533 177.300 -0.108 0.000 1.223 138 P CA -0.172 62.902 63.100 -0.044 0.000 0.785 138 P CB 1.040 32.731 31.700 -0.015 0.000 0.923 139 D N -0.457 119.850 120.400 -0.155 0.000 2.178 139 D HA -0.089 4.929 4.640 0.630 0.000 0.201 139 D C -0.003 175.885 176.300 -0.688 0.000 0.980 139 D CA 1.794 55.555 54.000 -0.400 0.000 0.842 139 D CB -0.261 40.269 40.800 -0.449 0.000 0.948 139 D HN 0.428 nan 8.370 nan 0.000 0.472 140 Y N -0.267 120.034 120.300 0.000 0.000 2.338 140 Y HA 0.237 5.164 4.550 0.630 0.000 0.333 140 Y C 1.119 176.983 175.900 -0.061 0.000 0.968 140 Y CA -0.959 57.143 58.100 0.003 0.000 1.123 140 Y CB 1.747 40.233 38.460 0.044 0.000 1.165 140 Y HN -0.373 nan 8.280 nan 0.000 0.452 141 K N 2.005 122.383 120.400 -0.037 0.000 2.209 141 K HA -0.052 4.646 4.320 0.630 0.000 0.204 141 K C -0.783 175.507 176.600 -0.516 0.000 1.048 141 K CA 1.371 57.448 56.287 -0.350 0.000 0.940 141 K CB 0.172 32.321 32.500 -0.585 0.000 0.729 141 K HN 0.621 nan 8.250 nan 0.000 0.451 142 Y N -0.308 120.057 120.300 0.108 0.000 2.446 142 Y HA 0.310 5.238 4.550 0.630 0.000 0.345 142 Y C -0.176 175.757 175.900 0.055 0.000 0.984 142 Y CA -1.023 57.118 58.100 0.068 0.000 1.058 142 Y CB 2.195 40.686 38.460 0.051 0.000 1.220 142 Y HN -0.052 nan 8.280 nan 0.000 0.455 143 S N 1.040 116.838 115.700 0.164 0.000 2.588 143 S HA 0.996 5.844 4.470 0.630 0.000 0.275 143 S C -1.257 173.364 174.600 0.034 0.000 1.130 143 S CA -0.684 57.554 58.200 0.063 0.000 0.855 143 S CB 2.157 65.370 63.200 0.023 0.000 1.116 143 S HN 1.154 nan 8.310 nan 0.000 0.472 144 A N 0.602 123.407 122.820 -0.025 0.000 2.547 144 A HA 0.863 5.561 4.320 0.630 0.000 0.297 144 A C -1.326 176.214 177.584 -0.074 0.000 1.056 144 A CA -0.749 51.275 52.037 -0.023 0.000 0.688 144 A CB 1.683 20.680 19.000 -0.005 0.000 1.282 144 A HN 1.824 nan 8.150 nan 0.000 0.400 145 V N 2.509 122.403 119.914 -0.033 0.000 2.760 145 V HA 0.830 5.328 4.120 0.630 0.000 0.309 145 V C -1.092 175.050 176.094 0.079 0.000 1.077 145 V CA -0.077 62.185 62.300 -0.064 0.000 0.910 145 V CB 1.958 33.633 31.823 -0.246 0.000 1.008 145 V HN 1.938 nan 8.190 nan 0.000 0.424 146 V N 4.186 124.114 119.914 0.024 0.000 3.049 146 V HA 0.817 5.315 4.120 0.630 0.000 0.309 146 V C -2.938 173.078 176.094 -0.130 0.000 1.148 146 V CA -2.192 60.075 62.300 -0.055 0.000 0.990 146 V CB 2.222 34.020 31.823 -0.043 0.000 1.039 146 V HN 0.737 nan 8.190 nan 0.000 0.430 147 P HA 0.303 nan 4.420 nan 0.000 0.275 147 P C 0.444 177.445 177.300 -0.498 0.000 1.227 147 P CA -0.009 62.669 63.100 -0.705 0.000 0.781 147 P CB 2.038 33.284 31.700 -0.756 0.000 0.906 148 V N 2.909 122.479 119.914 -0.574 0.000 2.436 148 V HA 0.014 4.512 4.120 0.630 0.000 0.240 148 V C 1.174 176.980 176.094 -0.480 0.000 1.040 148 V CA 1.227 63.209 62.300 -0.531 0.000 1.052 148 V CB -0.028 31.349 31.823 -0.744 0.000 0.707 148 V HN 0.551 nan 8.190 nan 0.000 0.469 149 V N -1.529 118.074 119.914 -0.519 0.000 2.925 149 V HA 0.687 5.185 4.120 0.630 0.000 0.311 149 V C -1.404 174.333 176.094 -0.595 0.000 1.104 149 V CA -0.596 61.401 62.300 -0.506 0.000 0.954 149 V CB 2.070 33.710 31.823 -0.306 0.000 1.022 149 V HN 0.365 nan 8.190 nan 0.000 0.427 150 Q N 2.537 121.903 119.800 -0.722 0.000 2.444 150 Q HA 0.466 5.184 4.340 0.630 0.000 0.251 150 Q C -2.143 173.510 176.000 -0.577 0.000 0.939 150 Q CA -0.316 55.194 55.803 -0.488 0.000 0.740 150 Q CB 2.305 30.890 28.738 -0.256 0.000 1.308 150 Q HN 0.895 nan 8.270 nan 0.000 0.461 151 Y N 2.504 122.791 120.300 -0.021 0.000 2.915 151 Y HA 0.243 5.170 4.550 0.628 0.000 0.350 151 Y C 0.460 176.348 175.900 -0.019 0.000 1.061 151 Y CA -1.066 57.020 58.100 -0.024 0.000 1.179 151 Y CB 0.262 38.710 38.460 -0.019 0.000 1.180 151 Y HN 0.594 nan 8.280 nan 0.000 0.605 152 N N -1.321 117.423 118.700 0.074 0.000 2.073 152 N HA 0.004 5.122 4.740 0.630 0.000 0.227 152 N C 0.934 176.484 175.510 0.067 0.000 1.367 152 N CA -0.189 52.920 53.050 0.098 0.000 0.775 152 N CB 0.095 38.655 38.487 0.122 0.000 1.234 152 N HN 0.213 nan 8.380 nan 0.000 0.512 153 K N 0.853 121.214 120.400 -0.065 0.000 2.147 153 K HA -0.024 4.674 4.320 0.630 0.000 0.205 153 K C 0.030 176.369 176.600 -0.435 0.000 1.049 153 K CA 1.397 57.553 56.287 -0.219 0.000 0.936 153 K CB 0.107 32.467 32.500 -0.234 0.000 0.722 153 K HN 0.528 nan 8.250 nan 0.000 0.446 154 S N -2.617 112.801 115.700 -0.470 0.000 2.643 154 S HA 0.108 4.956 4.470 0.630 0.000 0.270 154 S C 0.778 174.729 174.600 -1.082 0.000 1.166 154 S CA -0.192 57.564 58.200 -0.740 0.000 0.815 154 S CB 1.279 64.242 63.200 -0.395 0.000 1.139 154 S HN 0.097 nan 8.310 nan 0.000 0.472 155 S N 0.975 115.905 115.700 -1.283 0.000 2.382 155 S HA -0.138 4.710 4.470 0.630 0.000 0.228 155 S C 1.776 175.895 174.600 -0.801 0.000 1.027 155 S CA 1.316 58.974 58.200 -0.903 0.000 0.991 155 S CB -1.263 61.616 63.200 -0.535 0.000 0.823 155 S HN 1.181 nan 8.310 nan 0.000 0.469 156 I N -1.552 118.416 120.570 -1.002 0.000 3.684 156 I HA 0.287 4.836 4.170 0.630 0.000 0.304 156 I C 0.483 175.917 176.117 -1.137 0.000 1.278 156 I CA 0.310 60.755 61.300 -1.426 0.000 1.272 156 I CB -0.126 37.012 38.000 -1.437 0.000 1.029 156 I HN -0.050 nan 8.210 nan 0.000 0.458 157 D N 2.400 122.402 120.400 -0.663 0.000 2.328 157 D HA 0.171 5.189 4.640 0.630 0.000 0.221 157 D C 1.303 177.468 176.300 -0.224 0.000 1.072 157 D CA 0.226 53.990 54.000 -0.394 0.000 0.850 157 D CB 0.558 41.193 40.800 -0.276 0.000 0.922 157 D HN 0.494 nan 8.370 nan 0.000 0.516 158 G N 0.495 109.157 108.800 -0.230 0.000 2.683 158 G HA2 0.184 4.522 3.960 0.630 0.000 0.260 158 G HA3 0.184 4.522 3.960 0.630 0.000 0.260 158 G C 0.337 175.251 174.900 0.025 0.000 1.238 158 G CA -0.437 44.658 45.100 -0.008 0.000 0.934 158 G HN -0.011 nan 8.290 nan 0.000 0.534 159 V N 2.382 122.292 119.914 -0.007 0.000 2.529 159 V HA 0.106 4.604 4.120 0.630 0.000 0.292 159 V C -1.665 174.357 176.094 -0.121 0.000 1.028 159 V CA -0.830 61.327 62.300 -0.238 0.000 1.074 159 V CB 0.958 32.580 31.823 -0.335 0.000 0.958 159 V HN 0.487 nan 8.190 nan 0.000 0.481 160 P HA 0.041 nan 4.420 nan 0.000 0.266 160 P C -1.114 176.163 177.300 -0.039 0.000 1.195 160 P CA 0.248 63.293 63.100 -0.091 0.000 0.768 160 P CB 0.165 31.868 31.700 0.004 0.000 0.838 161 Y N 2.076 122.249 120.300 -0.211 0.000 2.341 161 Y HA 0.508 5.435 4.550 0.630 0.000 0.338 161 Y C 1.152 177.158 175.900 0.177 0.000 0.965 161 Y CA 0.137 58.215 58.100 -0.037 0.000 1.108 161 Y CB 1.232 39.614 38.460 -0.129 0.000 1.180 161 Y HN 0.716 nan 8.280 nan 0.000 0.458 162 G N 3.579 112.307 108.800 -0.121 0.000 2.157 162 G HA2 -0.229 4.109 3.960 0.630 0.000 0.248 162 G HA3 -0.229 4.109 3.960 0.630 0.000 0.248 162 G C -0.122 174.686 174.900 -0.153 0.000 0.979 162 G CA 0.221 45.224 45.100 -0.161 0.000 0.650 162 G HN 0.568 nan 8.290 nan 0.000 0.529 163 K N -0.325 120.043 120.400 -0.053 0.000 2.508 163 K HA 0.725 5.423 4.320 0.630 0.000 0.260 163 K C 0.278 176.885 176.600 0.011 0.000 0.949 163 K CA -0.265 55.997 56.287 -0.042 0.000 0.834 163 K CB 2.057 34.537 32.500 -0.033 0.000 1.365 163 K HN 0.596 nan 8.250 nan 0.000 0.437 164 A N 2.316 125.124 122.820 -0.020 0.000 2.386 164 A HA 0.356 5.054 4.320 0.630 0.000 0.248 164 A C -0.493 177.093 177.584 0.003 0.000 1.082 164 A CA 0.255 52.260 52.037 -0.054 0.000 0.789 164 A CB 0.059 19.019 19.000 -0.067 0.000 1.025 164 A HN 0.890 nan 8.150 nan 0.000 0.490 165 H N -1.622 117.448 119.070 0.000 0.000 3.003 165 H HA 0.443 5.378 4.556 0.631 0.000 0.327 165 H C -0.716 174.612 175.328 -0.000 0.000 1.353 165 H CA -0.000 56.044 56.048 -0.006 0.000 1.142 165 H CB 0.821 30.571 29.762 -0.020 0.000 1.864 165 H HN 0.573 nan 8.280 nan 0.000 0.529 166 T N 0.178 114.828 114.554 0.160 0.000 3.215 166 T HA 0.311 5.039 4.350 0.630 0.000 0.271 166 T C 0.629 175.424 174.700 0.157 0.000 1.012 166 T CA -0.480 61.680 62.100 0.100 0.000 0.899 166 T CB -0.363 68.536 68.868 0.052 0.000 1.089 166 T HN 0.316 nan 8.240 nan 0.000 0.552 167 L N 2.229 123.624 121.223 0.287 0.000 2.410 167 L HA 0.517 5.235 4.340 0.630 0.000 0.273 167 L C 0.889 177.868 176.870 0.182 0.000 1.152 167 L CA -0.837 54.034 54.840 0.052 0.000 0.855 167 L CB 0.382 42.188 42.059 -0.421 0.000 1.129 167 L HN 0.308 nan 8.230 nan 0.000 0.463 168 A N 5.116 128.066 122.820 0.216 0.000 2.444 168 A HA 0.244 4.942 4.320 0.630 0.000 0.273 168 A C 0.794 178.589 177.584 0.351 0.000 1.136 168 A CA -0.155 52.033 52.037 0.251 0.000 0.799 168 A CB 0.034 19.160 19.000 0.210 0.000 1.081 168 A HN 0.860 nan 8.150 nan 0.000 0.509 169 L N 1.404 122.828 121.223 0.334 0.000 2.616 169 L HA 0.158 4.876 4.340 0.630 0.000 0.229 169 L C 0.469 177.547 176.870 0.347 0.000 1.110 169 L CA 0.674 55.747 54.840 0.388 0.000 0.884 169 L CB 0.022 42.312 42.059 0.385 0.000 1.115 169 L HN 0.639 nan 8.230 nan 0.000 0.481 170 K N 0.821 121.382 120.400 0.268 0.000 2.345 170 K HA 0.487 5.185 4.320 0.630 0.000 0.255 170 K C -0.834 175.879 176.600 0.187 0.000 0.934 170 K CA -0.681 55.742 56.287 0.228 0.000 0.801 170 K CB 2.192 34.781 32.500 0.149 0.000 1.137 170 K HN -0.236 nan 8.250 nan 0.000 0.424 171 K N 1.701 122.212 120.400 0.185 0.000 2.512 171 K HA 0.337 5.036 4.320 0.630 0.000 0.263 171 K C -0.990 175.617 176.600 0.012 0.000 0.966 171 K CA -0.846 55.473 56.287 0.054 0.000 0.851 171 K CB 1.948 34.417 32.500 -0.051 0.000 1.395 171 K HN 0.610 nan 8.250 nan 0.000 0.440 172 N N 0.810 119.474 118.700 -0.060 0.000 2.473 172 N HA 0.508 5.626 4.740 0.630 0.000 0.291 172 N C -0.656 174.700 175.510 -0.257 0.000 1.083 172 N CA -0.483 52.486 53.050 -0.134 0.000 0.951 172 N CB 1.223 39.660 38.487 -0.083 0.000 1.164 172 N HN 0.269 nan 8.380 nan 0.000 0.480 173 I N 1.339 121.623 120.570 -0.478 0.000 2.466 173 I HA 0.197 4.745 4.170 0.630 0.000 0.289 173 I C -0.589 175.241 176.117 -0.478 0.000 1.026 173 I CA -0.599 60.353 61.300 -0.580 0.000 1.078 173 I CB 2.019 39.437 38.000 -0.970 0.000 1.249 173 I HN 0.422 nan 8.210 nan 0.000 0.429 174 Q N 6.927 126.592 119.800 -0.226 0.000 2.347 174 Q HA 0.560 5.278 4.340 0.630 0.000 0.262 174 Q C -1.655 174.321 176.000 -0.039 0.000 0.980 174 Q CA -0.642 55.104 55.803 -0.095 0.000 0.867 174 Q CB 1.519 30.221 28.738 -0.060 0.000 1.242 174 Q HN 0.633 nan 8.270 nan 0.000 0.453 175 L N 6.228 127.477 121.223 0.043 0.000 2.312 175 L HA 0.484 5.202 4.340 0.630 0.000 0.281 175 L C -2.092 174.799 176.870 0.034 0.000 1.070 175 L CA -2.253 52.625 54.840 0.062 0.000 0.805 175 L CB 1.229 43.370 42.059 0.136 0.000 1.174 175 L HN 0.559 nan 8.230 nan 0.000 0.434 176 P HA -0.010 nan 4.420 nan 0.000 0.266 176 P C 0.751 178.058 177.300 0.012 0.000 1.195 176 P CA -0.130 62.973 63.100 0.005 0.000 0.768 176 P CB 0.586 32.282 31.700 -0.007 0.000 0.838 177 T N -1.165 113.395 114.554 0.011 0.000 2.881 177 T HA -0.187 4.541 4.350 0.630 0.000 0.270 177 T C 0.955 175.663 174.700 0.012 0.000 1.068 177 T CA 1.517 63.626 62.100 0.014 0.000 1.131 177 T CB -1.054 67.821 68.868 0.012 0.000 0.871 177 T HN 0.380 nan 8.240 nan 0.000 0.479 178 N N 0.888 119.592 118.700 0.007 0.000 2.383 178 N HA 0.110 5.228 4.740 0.630 0.000 0.192 178 N C -0.408 175.108 175.510 0.010 0.000 1.141 178 N CA -0.177 52.879 53.050 0.011 0.000 0.851 178 N CB 0.112 38.602 38.487 0.005 0.000 0.976 178 N HN 0.291 nan 8.380 nan 0.000 0.465 179 T N 0.839 115.392 114.554 -0.001 0.000 2.934 179 T HA -0.024 4.704 4.350 0.630 0.000 0.306 179 T C 1.051 175.730 174.700 -0.034 0.000 1.042 179 T CA 0.598 62.682 62.100 -0.025 0.000 1.145 179 T CB 0.993 69.849 68.868 -0.021 0.000 0.982 179 T HN 0.246 nan 8.240 nan 0.000 0.544 180 E N 1.274 121.413 120.200 -0.102 0.000 2.372 180 E HA 0.145 4.873 4.350 0.630 0.000 0.201 180 E C 0.580 177.070 176.600 -0.183 0.000 0.938 180 E CA 0.146 56.483 56.400 -0.105 0.000 0.944 180 E CB 0.634 30.320 29.700 -0.023 0.000 0.937 180 E HN 0.436 nan 8.360 nan 0.000 0.495 181 K N 0.604 120.819 120.400 -0.309 0.000 2.535 181 K HA 0.614 5.312 4.320 0.630 0.000 0.251 181 K C -1.986 174.549 176.600 -0.108 0.000 0.942 181 K CA -0.516 55.644 56.287 -0.211 0.000 0.798 181 K CB 2.083 34.374 32.500 -0.347 0.000 1.267 181 K HN 0.018 nan 8.250 nan 0.000 0.434 182 A N 2.973 125.797 122.820 0.006 0.000 2.475 182 A HA 0.828 5.527 4.320 0.630 0.000 0.301 182 A C -1.891 175.769 177.584 0.125 0.000 1.059 182 A CA -0.700 51.331 52.037 -0.011 0.000 0.710 182 A CB 0.819 19.821 19.000 0.004 0.000 1.288 182 A HN 0.778 nan 8.150 nan 0.000 0.408 183 Y N -1.285 119.010 120.300 -0.009 0.000 2.656 183 Y HA 0.729 5.656 4.550 0.629 0.000 0.334 183 Y C -1.530 174.371 175.900 0.002 0.000 1.179 183 Y CA -1.430 56.657 58.100 -0.021 0.000 1.050 183 Y CB 0.820 39.247 38.460 -0.056 0.000 1.308 183 Y HN 0.539 nan 8.280 nan 0.000 0.456 184 L N 2.679 123.999 121.223 0.162 0.000 2.334 184 L HA 0.670 5.388 4.340 0.630 0.000 0.275 184 L C -0.183 176.802 176.870 0.192 0.000 1.036 184 L CA -0.965 53.959 54.840 0.139 0.000 0.807 184 L CB 1.796 43.954 42.059 0.164 0.000 1.231 184 L HN 0.743 nan 8.230 nan 0.000 0.438 185 R N 1.316 121.930 120.500 0.191 0.000 2.451 185 R HA 0.538 5.256 4.340 0.630 0.000 0.307 185 R C -1.560 174.883 176.300 0.239 0.000 0.965 185 R CA -0.244 55.974 56.100 0.196 0.000 0.865 185 R CB 1.624 32.020 30.300 0.159 0.000 1.174 185 R HN 0.693 nan 8.270 nan 0.000 0.455 186 T N 2.519 117.176 114.554 0.171 0.000 2.861 186 T HA 0.405 5.133 4.350 0.630 0.000 0.287 186 T C -0.882 173.865 174.700 0.077 0.000 1.003 186 T CA -0.478 61.718 62.100 0.160 0.000 0.977 186 T CB 1.959 70.984 68.868 0.263 0.000 0.996 186 T HN 0.441 nan 8.240 nan 0.000 0.448 187 T N 3.252 117.856 114.554 0.084 0.000 2.840 187 T HA 0.668 5.396 4.350 0.630 0.000 0.287 187 T C -0.815 173.916 174.700 0.051 0.000 0.991 187 T CA -0.506 61.626 62.100 0.053 0.000 0.964 187 T CB 0.740 69.642 68.868 0.057 0.000 0.954 187 T HN 0.595 nan 8.240 nan 0.000 0.438 188 I N 3.027 123.639 120.570 0.070 0.000 2.569 188 I HA 0.701 5.249 4.170 0.630 0.000 0.290 188 I C -0.957 175.282 176.117 0.204 0.000 1.088 188 I CA -0.339 61.034 61.300 0.122 0.000 1.047 188 I CB 1.533 39.590 38.000 0.095 0.000 1.237 188 I HN 0.756 nan 8.210 nan 0.000 0.421 189 S N 4.453 120.315 115.700 0.270 0.000 2.546 189 S HA 0.869 5.717 4.470 0.630 0.000 0.274 189 S C -0.555 174.310 174.600 0.442 0.000 1.121 189 S CA -0.691 57.697 58.200 0.314 0.000 0.887 189 S CB 1.674 64.866 63.200 -0.013 0.000 1.094 189 S HN 0.893 nan 8.310 nan 0.000 0.474 190 G N 0.054 109.171 108.800 0.528 0.000 2.400 190 G HA2 0.617 4.955 3.960 0.630 0.000 0.333 190 G HA3 0.617 4.955 3.960 0.630 0.000 0.333 190 G C -1.838 173.278 174.900 0.360 0.000 1.143 190 G CA -0.962 44.321 45.100 0.305 0.000 0.914 190 G HN 0.767 nan 8.290 nan 0.000 0.480 191 W N 0.939 122.245 121.300 0.010 0.000 2.844 191 W HA 0.633 5.687 4.660 0.657 0.000 0.340 191 W C 0.185 176.705 176.519 0.002 0.000 1.093 191 W CA 0.382 57.757 57.345 0.051 0.000 1.212 191 W CB 2.231 31.728 29.460 0.062 0.000 1.422 191 W HN 1.357 nan 8.180 nan 0.000 0.515 192 G N 2.990 111.525 108.800 -0.443 0.000 2.484 192 G HA2 0.068 4.406 3.960 0.630 0.000 0.685 192 G HA3 0.068 4.406 3.960 0.630 0.000 0.685 192 G C -1.336 173.416 174.900 -0.247 0.000 1.294 192 G CA -0.434 44.368 45.100 -0.497 0.000 0.879 192 G HN 1.354 nan 8.290 nan 0.000 0.646 193 H N -0.977 118.081 119.070 -0.021 0.000 2.587 193 H HA 0.762 5.688 4.556 0.617 0.000 0.245 193 H C 0.756 176.243 175.328 0.266 0.000 1.238 193 H CA -0.040 56.117 56.048 0.182 0.000 0.963 193 H CB -0.224 29.649 29.762 0.186 0.000 1.904 193 H HN 1.182 nan 8.280 nan 0.000 0.584 194 A N 1.202 124.244 122.820 0.369 0.000 2.462 194 A HA 0.275 4.973 4.320 0.630 0.000 0.243 194 A C 0.277 178.161 177.584 0.500 0.000 1.076 194 A CA -0.362 51.923 52.037 0.414 0.000 0.773 194 A CB 0.396 19.662 19.000 0.444 0.000 1.010 194 A HN 0.557 nan 8.150 nan 0.000 0.493 195 K N 2.419 123.007 120.400 0.313 0.000 2.087 195 K HA 0.428 5.126 4.320 0.630 0.000 0.255 195 K C -2.534 174.197 176.600 0.219 0.000 0.988 195 K CA -1.766 54.634 56.287 0.188 0.000 0.915 195 K CB 0.928 33.326 32.500 -0.170 0.000 1.043 195 K HN 0.517 nan 8.250 nan 0.000 0.457 196 P HA 0.019 nan 4.420 nan 0.000 0.279 196 P C -1.018 176.524 177.300 0.403 0.000 1.239 196 P CA -0.138 63.069 63.100 0.178 0.000 0.789 196 P CB 0.391 32.159 31.700 0.113 0.000 0.933 197 Y N 0.890 121.295 120.300 0.175 0.000 2.480 197 Y HA 0.079 5.028 4.550 0.665 0.000 0.338 197 Y C 1.388 177.362 175.900 0.124 0.000 1.220 197 Y CA 0.118 58.292 58.100 0.123 0.000 1.430 197 Y CB -0.416 38.068 38.460 0.040 0.000 1.311 197 Y HN 0.351 nan 8.280 nan 0.000 0.575 198 D N 0.483 121.032 120.400 0.248 0.000 2.384 198 D HA 0.316 5.334 4.640 0.630 0.000 0.244 198 D C -0.035 176.325 176.300 0.099 0.000 1.251 198 D CA -0.153 53.936 54.000 0.148 0.000 0.961 198 D CB 0.495 41.342 40.800 0.077 0.000 1.116 198 D HN 0.652 nan 8.370 nan 0.000 0.484 199 A N -0.387 122.481 122.820 0.081 0.000 2.587 199 A HA 0.409 5.107 4.320 0.630 0.000 0.233 199 A C 1.358 178.942 177.584 0.001 0.000 1.049 199 A CA 0.686 52.754 52.037 0.051 0.000 0.754 199 A CB -0.524 18.513 19.000 0.061 0.000 0.977 199 A HN 0.955 nan 8.150 nan 0.000 0.509 200 G N 0.740 109.526 108.800 -0.024 0.000 2.147 200 G HA2 -0.033 4.305 3.960 0.630 0.000 0.244 200 G HA3 -0.033 4.305 3.960 0.630 0.000 0.244 200 G C 0.579 175.359 174.900 -0.200 0.000 1.005 200 G CA 0.721 45.769 45.100 -0.087 0.000 0.713 200 G HN 2.147 nan 8.290 nan 0.000 0.515 201 S N -1.734 113.852 115.700 -0.189 0.000 3.631 201 S HA -0.222 4.626 4.470 0.630 0.000 0.366 201 S C 0.681 174.756 174.600 -0.876 0.000 0.993 201 S CA 1.629 59.567 58.200 -0.436 0.000 1.167 201 S CB -0.648 62.350 63.200 -0.337 0.000 0.909 201 S HN 0.992 nan 8.310 nan 0.000 0.478 202 R N 1.088 121.257 120.500 -0.552 0.000 2.246 202 R HA 0.486 5.204 4.340 0.630 0.000 0.332 202 R C 0.884 177.046 176.300 -0.230 0.000 0.974 202 R CA 0.027 55.865 56.100 -0.438 0.000 0.837 202 R CB 1.228 31.364 30.300 -0.274 0.000 1.145 202 R HN 0.332 nan 8.270 nan 0.000 0.467 203 G N 1.416 110.111 108.800 -0.174 0.000 2.528 203 G HA2 0.333 4.671 3.960 0.630 0.000 0.289 203 G HA3 0.333 4.671 3.960 0.630 0.000 0.289 203 G C -0.455 174.520 174.900 0.125 0.000 1.192 203 G CA -0.371 44.872 45.100 0.238 0.000 0.921 203 G HN 0.549 nan 8.290 nan 0.000 0.512 204 c N -0.737 117.871 118.600 0.012 0.000 2.397 204 c HA 0.655 5.603 4.570 0.630 0.000 0.343 204 c C 1.394 175.427 174.090 -0.095 0.000 1.188 204 c CA 0.201 56.397 56.329 -0.221 0.000 1.992 204 c CB 1.401 43.419 42.510 -0.820 0.000 2.358 204 c HN 0.862 nan 8.230 nan 0.000 0.518 205 A N 0.331 123.065 122.820 -0.143 0.000 2.387 205 A HA 0.114 4.812 4.320 0.630 0.000 0.234 205 A C 1.741 179.247 177.584 -0.131 0.000 1.253 205 A CA 0.316 52.196 52.037 -0.262 0.000 0.894 205 A CB -0.371 18.146 19.000 -0.803 0.000 0.963 205 A HN 0.979 nan 8.150 nan 0.000 0.508 206 E N -0.760 119.346 120.200 -0.157 0.000 2.072 206 E HA -0.188 4.540 4.350 0.630 0.000 0.191 206 E C 1.238 177.467 176.600 -0.619 0.000 0.985 206 E CA 1.511 57.698 56.400 -0.355 0.000 0.801 206 E CB -0.099 29.213 29.700 -0.647 0.000 0.750 206 E HN 0.785 nan 8.360 nan 0.000 0.452 207 W N 0.470 121.627 121.300 -0.239 0.000 2.915 207 W HA 0.199 4.691 4.660 -0.279 0.000 0.276 207 W C 0.594 176.789 176.519 -0.541 0.000 1.215 207 W CA -0.473 56.638 57.345 -0.391 0.000 1.514 207 W CB 0.172 29.420 29.460 -0.352 0.000 1.017 207 W HN 0.064 nan 8.180 nan 0.000 0.598 208 c N 1.103 119.599 118.600 -0.172 0.000 2.464 208 c HA 0.478 5.426 4.570 0.630 0.000 0.370 208 c C 0.250 174.259 174.090 -0.135 0.000 1.267 208 c CA -1.721 54.484 56.329 -0.207 0.000 1.781 208 c CB -1.722 40.694 42.510 -0.157 0.000 2.431 208 c HN 0.037 nan 8.230 nan 0.000 0.556 209 F N 4.103 124.079 119.950 0.044 0.000 2.543 209 F HA 0.515 5.432 4.527 0.651 0.000 0.375 209 F C 1.198 177.013 175.800 0.024 0.000 1.075 209 F CA 0.524 58.543 58.000 0.032 0.000 1.225 209 F CB 0.319 39.334 39.000 0.025 0.000 1.099 209 F HN 0.553 nan 8.300 nan 0.000 0.561 210 R N 1.057 121.655 120.500 0.164 0.000 2.740 210 R HA 0.512 5.230 4.340 0.630 0.000 0.273 210 R C -1.167 175.017 176.300 -0.193 0.000 0.998 210 R CA -0.897 55.191 56.100 -0.020 0.000 0.900 210 R CB 2.090 32.334 30.300 -0.093 0.000 1.223 210 R HN 0.453 nan 8.270 nan 0.000 0.466 211 T N 2.913 117.332 114.554 -0.224 0.000 2.815 211 T HA 0.408 5.136 4.350 0.630 0.000 0.289 211 T C -0.402 174.139 174.700 -0.266 0.000 1.000 211 T CA -0.683 61.293 62.100 -0.206 0.000 0.958 211 T CB 0.603 69.436 68.868 -0.057 0.000 0.944 211 T HN 0.285 nan 8.240 nan 0.000 0.442 212 H N 1.309 120.381 119.070 0.003 0.000 2.523 212 H HA 0.684 5.616 4.556 0.628 0.000 0.345 212 H C 0.029 175.150 175.328 -0.345 0.000 1.261 212 H CA -0.696 55.255 56.048 -0.162 0.000 1.343 212 H CB 1.348 30.995 29.762 -0.193 0.000 1.650 212 H HN 0.418 nan 8.280 nan 0.000 0.591 213 T N 1.374 115.664 114.554 -0.439 0.000 2.916 213 T HA 0.410 5.138 4.350 0.630 0.000 0.298 213 T C 0.285 174.557 174.700 -0.714 0.000 1.031 213 T CA -0.621 61.200 62.100 -0.465 0.000 0.993 213 T CB 1.324 70.036 68.868 -0.261 0.000 1.045 213 T HN 0.289 nan 8.240 nan 0.000 0.454 214 I N 2.608 122.834 120.570 -0.573 0.000 2.331 214 I HA 0.585 5.133 4.170 0.630 0.000 0.292 214 I C 0.401 176.344 176.117 -0.290 0.000 0.998 214 I CA -0.704 60.316 61.300 -0.467 0.000 1.267 214 I CB 1.216 39.096 38.000 -0.201 0.000 1.386 214 I HN 0.664 nan 8.210 nan 0.000 0.476 215 A N 8.042 130.688 122.820 -0.290 0.000 2.292 215 A HA 0.740 5.438 4.320 0.630 0.000 0.319 215 A C -0.598 176.923 177.584 -0.104 0.000 1.206 215 A CA -0.469 51.457 52.037 -0.185 0.000 0.835 215 A CB 0.654 19.570 19.000 -0.140 0.000 1.164 215 A HN 0.527 nan 8.150 nan 0.000 0.505 216 I N 2.014 122.537 120.570 -0.080 0.000 2.389 216 I HA 0.244 4.792 4.170 0.630 0.000 0.288 216 I C 0.342 176.470 176.117 0.020 0.000 0.999 216 I CA -0.314 61.001 61.300 0.025 0.000 1.129 216 I CB 0.454 38.406 38.000 -0.080 0.000 1.288 216 I HN 0.962 nan 8.210 nan 0.000 0.444 217 N N 5.889 124.656 118.700 0.112 0.000 2.716 217 N HA -0.253 4.865 4.740 0.630 0.000 0.250 217 N C 0.196 175.720 175.510 0.024 0.000 1.033 217 N CA 0.637 53.734 53.050 0.078 0.000 0.727 217 N CB -0.573 37.950 38.487 0.060 0.000 0.950 217 N HN 0.722 nan 8.380 nan 0.000 0.541 218 N N -2.702 116.006 118.700 0.014 0.000 2.972 218 N HA -0.184 4.934 4.740 0.630 0.000 0.225 218 N C -0.175 175.310 175.510 -0.043 0.000 0.883 218 N CA 1.441 54.484 53.050 -0.011 0.000 1.010 218 N CB -1.016 37.471 38.487 -0.000 0.000 1.052 218 N HN 0.465 nan 8.380 nan 0.000 0.598 219 S N 1.089 116.750 115.700 -0.063 0.000 2.475 219 S HA 0.356 5.204 4.470 0.630 0.000 0.281 219 S C -0.010 174.507 174.600 -0.139 0.000 1.198 219 S CA -0.524 57.620 58.200 -0.093 0.000 1.063 219 S CB 0.480 63.621 63.200 -0.099 0.000 0.972 219 S HN 0.130 nan 8.310 nan 0.000 0.486 220 N N 3.924 122.544 118.700 -0.134 0.000 2.440 220 N HA 0.140 5.258 4.740 0.630 0.000 0.265 220 N C 0.649 176.022 175.510 -0.228 0.000 1.239 220 N CA 0.242 53.191 53.050 -0.169 0.000 0.909 220 N CB 1.079 39.490 38.487 -0.128 0.000 1.066 220 N HN 0.634 nan 8.380 nan 0.000 0.474 221 T N 1.005 115.357 114.554 -0.337 0.000 3.125 221 T HA 0.263 4.991 4.350 0.630 0.000 0.252 221 T C -0.192 174.122 174.700 -0.643 0.000 0.981 221 T CA 0.412 62.156 62.100 -0.593 0.000 1.069 221 T CB 0.206 68.545 68.868 -0.881 0.000 1.091 221 T HN 0.295 nan 8.240 nan 0.000 0.460 222 F N 1.847 121.713 119.950 -0.140 0.000 2.520 222 F HA 0.601 5.506 4.527 0.629 0.000 0.322 222 F C 0.001 175.671 175.800 -0.215 0.000 1.103 222 F CA -1.226 56.696 58.000 -0.129 0.000 0.926 222 F CB 1.518 40.458 39.000 -0.100 0.000 1.154 222 F HN -0.161 nan 8.300 nan 0.000 0.453 223 Q N 1.906 121.752 119.800 0.077 0.000 2.282 223 Q HA 0.386 5.104 4.340 0.630 0.000 0.260 223 Q C -1.227 174.871 176.000 0.163 0.000 0.964 223 Q CA -0.650 55.157 55.803 0.006 0.000 0.880 223 Q CB 1.999 30.748 28.738 0.019 0.000 1.286 223 Q HN 0.701 nan 8.270 nan 0.000 0.445 224 H N 1.712 120.799 119.070 0.027 0.000 2.718 224 H HA 0.140 5.074 4.556 0.630 0.000 0.295 224 H C -0.731 174.606 175.328 0.014 0.000 1.051 224 H CA -0.480 55.605 56.048 0.062 0.000 1.260 224 H CB 1.226 31.081 29.762 0.156 0.000 1.403 224 H HN 0.412 nan 8.280 nan 0.000 0.488 225 Q N 3.970 123.843 119.800 0.121 0.000 2.307 225 Q HA 0.126 4.844 4.340 0.630 0.000 0.259 225 Q C -1.022 175.016 176.000 0.064 0.000 0.998 225 Q CA -0.787 55.044 55.803 0.047 0.000 0.923 225 Q CB 0.527 29.279 28.738 0.023 0.000 1.196 225 Q HN 0.509 nan 8.270 nan 0.000 0.416 226 L N 5.067 126.333 121.223 0.071 0.000 2.315 226 L HA 0.454 5.172 4.340 0.630 0.000 0.278 226 L C 0.449 177.434 176.870 0.191 0.000 1.088 226 L CA 0.190 55.117 54.840 0.146 0.000 0.899 226 L CB 0.979 43.157 42.059 0.199 0.000 1.277 226 L HN 0.706 nan 8.230 nan 0.000 0.431 227 G N 0.956 109.812 108.800 0.093 0.000 3.075 227 G HA2 0.737 5.075 3.960 0.630 0.000 0.253 227 G HA3 0.737 5.075 3.960 0.630 0.000 0.253 227 G C -0.943 173.929 174.900 -0.045 0.000 1.353 227 G CA -0.515 44.527 45.100 -0.097 0.000 1.051 227 G HN 0.568 nan 8.290 nan 0.000 0.553 228 A N -0.539 122.108 122.820 -0.288 0.000 2.409 228 A HA 0.499 5.197 4.320 0.630 0.000 0.267 228 A C 0.933 178.505 177.584 -0.020 0.000 1.127 228 A CA -0.332 51.662 52.037 -0.072 0.000 0.795 228 A CB 0.083 18.995 19.000 -0.147 0.000 1.061 228 A HN 0.517 nan 8.150 nan 0.000 0.502 229 L N 2.547 123.794 121.223 0.040 0.000 2.529 229 L HA 0.253 4.971 4.340 0.630 0.000 0.223 229 L C 1.391 178.292 176.870 0.053 0.000 1.113 229 L CA 0.697 55.567 54.840 0.049 0.000 0.861 229 L CB -0.145 41.963 42.059 0.083 0.000 1.012 229 L HN 1.113 nan 8.230 nan 0.000 0.461 230 G N -0.538 108.293 108.800 0.052 0.000 2.414 230 G HA2 -0.211 4.127 3.960 0.630 0.000 0.256 230 G HA3 -0.211 4.127 3.960 0.630 0.000 0.256 230 G C 0.522 175.476 174.900 0.090 0.000 1.128 230 G CA -0.047 45.088 45.100 0.057 0.000 0.944 230 G HN 0.273 nan 8.290 nan 0.000 0.500 231 c N 0.380 119.037 118.600 0.096 0.000 2.422 231 c HA -0.044 4.904 4.570 0.630 0.000 0.279 231 c C 3.215 177.409 174.090 0.174 0.000 1.305 231 c CA 1.806 58.227 56.329 0.155 0.000 1.757 231 c CB -1.007 41.587 42.510 0.141 0.000 1.962 231 c HN 1.184 nan 8.230 nan 0.000 0.499 232 S N 1.601 117.320 115.700 0.033 0.000 2.442 232 S HA -0.057 4.792 4.470 0.630 0.000 0.236 232 S C 1.679 176.367 174.600 0.148 0.000 1.007 232 S CA 1.323 59.489 58.200 -0.056 0.000 0.965 232 S CB -0.379 62.748 63.200 -0.122 0.000 0.773 232 S HN 0.644 nan 8.310 nan 0.000 0.504 233 A N 1.375 124.293 122.820 0.163 0.000 2.251 233 A HA 0.258 4.956 4.320 0.630 0.000 0.209 233 A C 0.877 178.584 177.584 0.205 0.000 1.187 233 A CA -0.319 51.817 52.037 0.164 0.000 0.823 233 A CB -0.585 18.476 19.000 0.103 0.000 0.846 233 A HN 0.472 nan 8.150 nan 0.000 0.486 234 N N 1.415 120.295 118.700 0.299 0.000 2.359 234 N HA -0.008 5.110 4.740 0.630 0.000 0.261 234 N C -1.450 174.151 175.510 0.152 0.000 1.267 234 N CA -1.132 52.062 53.050 0.240 0.000 0.864 234 N CB 1.051 39.734 38.487 0.328 0.000 1.063 234 N HN 0.133 nan 8.380 nan 0.000 0.474 235 P HA -0.055 nan 4.420 nan 0.000 0.223 235 P C 0.389 177.683 177.300 -0.010 0.000 1.151 235 P CA 0.910 64.036 63.100 0.043 0.000 0.787 235 P CB 0.211 31.933 31.700 0.037 0.000 0.788 236 I N 2.441 122.995 120.570 -0.027 0.000 2.270 236 I HA 0.025 4.573 4.170 0.630 0.000 0.300 236 I C 1.063 176.996 176.117 -0.307 0.000 1.186 236 I CA -0.136 61.099 61.300 -0.107 0.000 1.431 236 I CB -0.524 37.443 38.000 -0.055 0.000 1.485 236 I HN -0.040 nan 8.210 nan 0.000 0.650 237 N N 3.797 122.298 118.700 -0.332 0.000 2.235 237 N HA -0.060 5.058 4.740 0.630 0.000 0.209 237 N C 0.298 175.451 175.510 -0.595 0.000 1.122 237 N CA -0.221 52.472 53.050 -0.595 0.000 0.845 237 N CB -0.098 38.330 38.487 -0.099 0.000 1.004 237 N HN 0.477 nan 8.380 nan 0.000 0.499 238 N N 0.097 118.521 118.700 -0.460 0.000 2.458 238 N HA 0.053 5.171 4.740 0.630 0.000 0.274 238 N C 0.025 175.361 175.510 -0.291 0.000 1.242 238 N CA -0.253 52.624 53.050 -0.289 0.000 0.904 238 N CB 0.156 38.555 38.487 -0.145 0.000 1.206 238 N HN 0.264 nan 8.380 nan 0.000 0.510 239 Q N -0.294 119.160 119.800 -0.576 0.000 2.360 239 Q HA 0.196 4.914 4.340 0.630 0.000 0.202 239 Q C -0.224 175.760 176.000 -0.028 0.000 0.915 239 Q CA -0.013 55.610 55.803 -0.300 0.000 0.943 239 Q CB 0.404 28.896 28.738 -0.410 0.000 1.064 239 Q HN 0.246 nan 8.270 nan 0.000 0.511 240 S N 3.005 118.690 115.700 -0.025 0.000 2.560 240 S HA 0.050 4.898 4.470 0.630 0.000 0.284 240 S C -1.657 172.822 174.600 -0.202 0.000 1.327 240 S CA -0.601 57.651 58.200 0.086 0.000 1.055 240 S CB 0.526 63.809 63.200 0.138 0.000 0.868 240 S HN 0.226 nan 8.310 nan 0.000 0.506 241 P HA 0.209 nan 4.420 nan 0.000 0.254 241 P C 0.435 177.767 177.300 0.053 0.000 1.620 241 P CA -0.191 62.861 63.100 -0.079 0.000 1.050 241 P CB -0.183 31.418 31.700 -0.165 0.000 1.539 242 G N 1.249 110.134 108.800 0.142 0.000 2.636 242 G HA2 -0.037 4.301 3.960 0.630 0.000 0.246 242 G HA3 -0.037 4.301 3.960 0.630 0.000 0.246 242 G C 0.087 174.787 174.900 -0.333 0.000 1.216 242 G CA -0.326 44.548 45.100 -0.377 0.000 0.854 242 G HN 0.105 nan 8.290 nan 0.000 0.572 243 N N 1.032 119.353 118.700 -0.633 0.000 3.178 243 N HA 0.034 5.152 4.740 0.630 0.000 0.300 243 N C 1.185 176.787 175.510 0.154 0.000 1.242 243 N CA -0.687 52.294 53.050 -0.115 0.000 1.192 243 N CB -0.159 38.374 38.487 0.076 0.000 1.463 243 N HN 0.687 nan 8.380 nan 0.000 0.539 244 W N 1.059 122.393 121.300 0.057 0.000 2.942 244 W HA 0.151 5.195 4.660 0.639 0.000 0.263 244 W C 0.670 177.310 176.519 0.201 0.000 1.296 244 W CA 0.640 58.150 57.345 0.275 0.000 1.504 244 W CB -1.061 28.569 29.460 0.284 0.000 1.096 244 W HN 0.257 nan 8.180 nan 0.000 0.639 245 T N -1.620 112.654 114.554 -0.467 0.000 3.035 245 T HA 0.177 4.905 4.350 0.630 0.000 0.259 245 T C -1.864 172.747 174.700 -0.148 0.000 1.078 245 T CA -0.112 61.669 62.100 -0.532 0.000 1.132 245 T CB -1.304 67.084 68.868 -0.800 0.000 0.900 245 T HN -0.212 nan 8.240 nan 0.000 0.480 246 P HA 0.312 nan 4.420 nan 0.000 0.275 246 P C -0.530 176.873 177.300 0.171 0.000 1.228 246 P CA -0.249 62.907 63.100 0.093 0.000 0.786 246 P CB 0.350 32.139 31.700 0.148 0.000 0.927 247 D N 3.140 123.638 120.400 0.163 0.000 2.383 247 D HA 0.132 5.150 4.640 0.630 0.000 0.252 247 D C 0.553 176.919 176.300 0.110 0.000 1.166 247 D CA 0.241 54.327 54.000 0.142 0.000 0.879 247 D CB 0.740 41.669 40.800 0.214 0.000 1.164 247 D HN 0.135 nan 8.370 nan 0.000 0.462 248 R N 0.472 120.819 120.500 -0.254 0.000 2.549 248 R HA 0.538 5.256 4.340 0.630 0.000 0.259 248 R C -0.066 176.074 176.300 -0.267 0.000 1.095 248 R CA -0.654 55.032 56.100 -0.689 0.000 1.148 248 R CB 0.513 29.767 30.300 -1.743 0.000 1.181 248 R HN 0.407 nan 8.270 nan 0.000 0.571 249 A N 1.042 123.689 122.820 -0.289 0.000 2.539 249 A HA 0.454 5.152 4.320 0.630 0.000 0.306 249 A C 0.881 178.541 177.584 0.126 0.000 1.392 249 A CA 0.398 52.503 52.037 0.112 0.000 1.060 249 A CB -1.173 17.890 19.000 0.105 0.000 1.134 249 A HN 0.842 nan 8.150 nan 0.000 0.542 250 G N 1.195 110.088 108.800 0.155 0.000 2.143 250 G HA2 -0.204 4.134 3.960 0.630 0.000 0.249 250 G HA3 -0.204 4.134 3.960 0.630 0.000 0.249 250 G C -0.058 175.036 174.900 0.324 0.000 0.981 250 G CA 0.334 45.562 45.100 0.214 0.000 0.665 250 G HN 1.850 nan 8.290 nan 0.000 0.528 251 W N -2.024 119.321 121.300 0.074 0.000 3.005 251 W HA 0.670 5.871 4.660 0.901 0.000 0.343 251 W C -0.806 175.746 176.519 0.055 0.000 1.243 251 W CA -0.909 56.467 57.345 0.053 0.000 1.186 251 W CB 0.638 30.120 29.460 0.037 0.000 1.453 251 W HN 0.471 nan 8.180 nan 0.000 0.575 252 c N 1.764 120.667 118.600 0.505 0.000 2.994 252 c HA 0.594 5.542 4.570 0.630 0.000 0.305 252 c C -2.211 172.204 174.090 0.542 0.000 1.251 252 c CA -1.298 55.254 56.329 0.371 0.000 1.478 252 c CB 2.438 45.106 42.510 0.264 0.000 1.922 252 c HN 0.206 nan 8.230 nan 0.000 0.472 253 P HA 0.259 nan 4.420 nan 0.000 0.271 253 P C 0.542 178.014 177.300 0.288 0.000 1.220 253 P CA 1.321 64.647 63.100 0.376 0.000 0.768 253 P CB 0.311 32.239 31.700 0.379 0.000 0.848 254 G N 2.050 110.971 108.800 0.202 0.000 2.198 254 G HA2 -0.225 4.113 3.960 0.630 0.000 0.257 254 G HA3 -0.225 4.113 3.960 0.630 0.000 0.257 254 G C -0.173 174.825 174.900 0.163 0.000 1.042 254 G CA -0.109 45.092 45.100 0.169 0.000 0.791 254 G HN 0.501 nan 8.290 nan 0.000 0.502 255 M N -0.846 118.866 119.600 0.186 0.000 2.520 255 M HA 0.629 5.487 4.480 0.630 0.000 0.283 255 M C 0.324 176.714 176.300 0.150 0.000 1.237 255 M CA -0.465 54.924 55.300 0.148 0.000 0.885 255 M CB 2.191 34.891 32.600 0.166 0.000 1.727 255 M HN 0.647 nan 8.290 nan 0.000 0.468 256 A N 1.592 124.465 122.820 0.090 0.000 2.483 256 A HA 0.443 5.141 4.320 0.630 0.000 0.238 256 A C -0.184 177.447 177.584 0.078 0.000 1.070 256 A CA -0.329 51.753 52.037 0.075 0.000 0.770 256 A CB 0.052 19.050 19.000 -0.005 0.000 1.008 256 A HN 0.591 nan 8.150 nan 0.000 0.497 257 V N 4.716 124.654 119.914 0.040 0.000 2.508 257 V HA 0.197 4.695 4.120 0.630 0.000 0.281 257 V C -1.835 174.282 176.094 0.039 0.000 1.041 257 V CA -1.021 61.305 62.300 0.043 0.000 1.016 257 V CB 0.510 32.314 31.823 -0.031 0.000 0.984 257 V HN 0.821 nan 8.190 nan 0.000 0.478 258 P HA 0.100 nan 4.420 nan 0.000 0.267 258 P C -0.207 177.099 177.300 0.009 0.000 1.200 258 P CA 0.125 63.243 63.100 0.030 0.000 0.772 258 P CB 0.165 31.887 31.700 0.037 0.000 0.855 259 T N 3.965 118.518 114.554 -0.002 0.000 2.744 259 T HA 0.353 5.081 4.350 0.630 0.000 0.291 259 T C 0.240 174.922 174.700 -0.031 0.000 0.957 259 T CA -0.588 61.512 62.100 -0.001 0.000 1.002 259 T CB 0.376 69.251 68.868 0.011 0.000 0.919 259 T HN 0.227 nan 8.240 nan 0.000 0.468 260 R N 2.887 123.351 120.500 -0.061 0.000 2.255 260 R HA 0.509 5.227 4.340 0.630 0.000 0.326 260 R C -0.567 175.701 176.300 -0.053 0.000 0.986 260 R CA -0.799 55.228 56.100 -0.121 0.000 0.847 260 R CB 1.015 31.097 30.300 -0.365 0.000 1.111 260 R HN 0.430 nan 8.270 nan 0.000 0.452 261 I N 3.168 123.703 120.570 -0.058 0.000 2.362 261 I HA 0.269 4.817 4.170 0.630 0.000 0.289 261 I C -0.607 175.433 176.117 -0.128 0.000 0.994 261 I CA -0.531 60.733 61.300 -0.060 0.000 1.158 261 I CB 1.686 39.614 38.000 -0.120 0.000 1.315 261 I HN 0.531 nan 8.210 nan 0.000 0.451 262 D N 6.446 126.726 120.400 -0.199 0.000 2.481 262 D HA 0.293 5.311 4.640 0.630 0.000 0.246 262 D C -0.387 175.680 176.300 -0.389 0.000 1.109 262 D CA -0.238 53.408 54.000 -0.591 0.000 0.845 262 D CB 3.055 43.013 40.800 -1.404 0.000 1.160 262 D HN 0.045 nan 8.370 nan 0.000 0.534 263 V N 3.258 123.089 119.914 -0.139 0.000 2.461 263 V HA 0.244 4.742 4.120 0.630 0.000 0.275 263 V C 0.672 176.892 176.094 0.210 0.000 1.047 263 V CA -0.551 61.791 62.300 0.071 0.000 0.955 263 V CB 1.125 32.977 31.823 0.048 0.000 0.988 263 V HN 0.342 nan 8.190 nan 0.000 0.471 264 L N 3.867 125.201 121.223 0.186 0.000 2.375 264 L HA 0.350 5.068 4.340 0.630 0.000 0.271 264 L C 0.636 177.544 176.870 0.064 0.000 1.107 264 L CA -0.210 54.722 54.840 0.154 0.000 0.806 264 L CB 0.599 42.668 42.059 0.017 0.000 1.146 264 L HN 0.633 nan 8.230 nan 0.000 0.447 265 N N 1.071 119.771 118.700 0.001 0.000 2.454 265 N HA -0.043 5.075 4.740 0.630 0.000 0.260 265 N C 0.738 176.226 175.510 -0.037 0.000 1.218 265 N CA 0.256 53.291 53.050 -0.025 0.000 0.904 265 N CB 0.418 38.867 38.487 -0.063 0.000 1.065 265 N HN 0.522 nan 8.380 nan 0.000 0.462 266 N N 0.369 119.063 118.700 -0.010 0.000 2.520 266 N HA -0.154 4.964 4.740 0.630 0.000 0.185 266 N C 1.298 176.803 175.510 -0.008 0.000 1.068 266 N CA 0.528 53.575 53.050 -0.005 0.000 0.911 266 N CB 0.071 38.565 38.487 0.012 0.000 0.961 266 N HN 0.617 nan 8.380 nan 0.000 0.446 267 S N 0.747 116.436 115.700 -0.018 0.000 2.440 267 S HA -0.092 4.756 4.470 0.630 0.000 0.238 267 S C 1.648 176.240 174.600 -0.013 0.000 1.010 267 S CA 0.764 58.955 58.200 -0.015 0.000 0.972 267 S CB -0.398 62.788 63.200 -0.023 0.000 0.774 267 S HN 0.302 nan 8.310 nan 0.000 0.501 268 L N 0.426 121.625 121.223 -0.040 0.000 2.492 268 L HA 0.330 5.048 4.340 0.630 0.000 0.223 268 L C 0.701 177.610 176.870 0.064 0.000 1.132 268 L CA 0.032 54.858 54.840 -0.022 0.000 0.850 268 L CB -0.471 41.459 42.059 -0.215 0.000 0.966 268 L HN 0.274 nan 8.230 nan 0.000 0.454 269 I N 0.700 121.293 120.570 0.039 0.000 2.648 269 I HA 0.035 4.583 4.170 0.630 0.000 0.284 269 I C 1.441 177.590 176.117 0.053 0.000 1.153 269 I CA 0.824 62.154 61.300 0.051 0.000 1.426 269 I CB 0.493 38.509 38.000 0.026 0.000 1.381 269 I HN 0.303 nan 8.210 nan 0.000 0.571 270 G N 3.917 112.751 108.800 0.057 0.000 2.148 270 G HA2 -0.251 4.087 3.960 0.630 0.000 0.254 270 G HA3 -0.251 4.087 3.960 0.630 0.000 0.254 270 G C 0.135 175.068 174.900 0.055 0.000 0.981 270 G CA 0.314 45.441 45.100 0.045 0.000 0.670 270 G HN 0.894 nan 8.290 nan 0.000 0.528 271 S N -1.384 114.369 115.700 0.088 0.000 2.671 271 S HA 0.831 5.679 4.470 0.630 0.000 0.299 271 S C -0.406 174.268 174.600 0.124 0.000 1.116 271 S CA 0.183 58.443 58.200 0.101 0.000 0.912 271 S CB 2.458 65.730 63.200 0.119 0.000 1.130 271 S HN 0.589 nan 8.310 nan 0.000 0.501 272 T N 2.733 117.341 114.554 0.090 0.000 2.767 272 T HA 0.609 5.337 4.350 0.630 0.000 0.284 272 T C -0.686 174.085 174.700 0.119 0.000 0.973 272 T CA -0.379 61.745 62.100 0.041 0.000 0.996 272 T CB -0.213 68.650 68.868 -0.009 0.000 0.927 272 T HN 0.578 nan 8.240 nan 0.000 0.456 273 F N 0.420 120.390 119.950 0.033 0.000 2.577 273 F HA 0.812 5.716 4.527 0.629 0.000 0.318 273 F C 0.130 175.970 175.800 0.066 0.000 1.065 273 F CA -1.360 56.667 58.000 0.045 0.000 0.929 273 F CB 1.143 40.174 39.000 0.051 0.000 1.237 273 F HN 0.453 nan 8.300 nan 0.000 0.468 274 S N 1.747 117.597 115.700 0.250 0.000 2.554 274 S HA 0.499 5.347 4.470 0.630 0.000 0.278 274 S C -1.255 173.551 174.600 0.343 0.000 1.242 274 S CA -0.508 57.799 58.200 0.179 0.000 1.051 274 S CB 1.094 64.371 63.200 0.128 0.000 0.986 274 S HN 0.851 nan 8.310 nan 0.000 0.502 275 Y N 1.229 121.603 120.300 0.124 0.000 2.377 275 Y HA 0.626 5.553 4.550 0.629 0.000 0.339 275 Y C -0.380 175.586 175.900 0.110 0.000 1.011 275 Y CA -0.859 57.341 58.100 0.167 0.000 1.093 275 Y CB 1.462 40.005 38.460 0.139 0.000 1.201 275 Y HN 0.937 nan 8.280 nan 0.000 0.455 276 E N 5.292 125.340 120.200 -0.253 0.000 2.275 276 E HA 0.201 4.929 4.350 0.630 0.000 0.270 276 E C -2.263 174.066 176.600 -0.452 0.000 0.882 276 E CA -0.899 55.393 56.400 -0.179 0.000 0.758 276 E CB 1.318 30.988 29.700 -0.050 0.000 1.195 276 E HN 0.757 nan 8.360 nan 0.000 0.419 277 Y N 3.817 123.907 120.300 -0.350 0.000 2.383 277 Y HA 0.305 5.231 4.550 0.627 0.000 0.344 277 Y C -0.651 175.053 175.900 -0.326 0.000 0.986 277 Y CA -0.215 57.655 58.100 -0.383 0.000 1.175 277 Y CB 0.716 39.025 38.460 -0.252 0.000 1.152 277 Y HN 0.288 nan 8.280 nan 0.000 0.511 278 K N 6.873 126.945 120.400 -0.546 0.000 2.293 278 K HA 0.297 4.996 4.320 0.630 0.000 0.267 278 K C -1.408 175.031 176.600 -0.268 0.000 1.010 278 K CA -0.543 55.593 56.287 -0.252 0.000 0.875 278 K CB 1.165 33.574 32.500 -0.152 0.000 1.106 278 K HN 0.429 nan 8.250 nan 0.000 0.450 279 F N 1.593 121.635 119.950 0.154 0.000 2.384 279 F HA 0.127 5.030 4.527 0.626 0.000 0.338 279 F C 1.225 177.287 175.800 0.438 0.000 1.103 279 F CA -0.458 57.688 58.000 0.242 0.000 1.157 279 F CB 0.869 40.039 39.000 0.284 0.000 1.167 279 F HN 0.416 nan 8.300 nan 0.000 0.529 280 Q N 3.247 123.541 119.800 0.824 0.000 2.286 280 Q HA -0.090 4.628 4.340 0.630 0.000 0.290 280 Q C 0.213 176.572 176.000 0.599 0.000 1.049 280 Q CA -0.154 55.983 55.803 0.555 0.000 0.923 280 Q CB 0.340 29.327 28.738 0.416 0.000 1.183 280 Q HN 0.693 nan 8.270 nan 0.000 0.383 281 N N 3.541 122.473 118.700 0.387 0.000 2.412 281 N HA -0.008 5.110 4.740 0.630 0.000 0.258 281 N C -1.520 174.215 175.510 0.375 0.000 1.236 281 N CA 0.513 53.751 53.050 0.312 0.000 0.882 281 N CB 0.399 39.001 38.487 0.192 0.000 1.066 281 N HN 0.572 nan 8.380 nan 0.000 0.465 282 W N 2.186 123.483 121.300 -0.004 0.000 3.645 282 W HA 0.248 5.301 4.660 0.656 0.000 0.285 282 W C -1.637 174.755 176.519 -0.213 0.000 1.266 282 W CA -0.317 56.958 57.345 -0.116 0.000 1.212 282 W CB 0.769 30.097 29.460 -0.220 0.000 1.306 282 W HN 0.236 nan 8.180 nan 0.000 0.552 283 T N 4.468 118.415 114.554 -1.011 0.000 2.841 283 T HA 0.192 4.920 4.350 0.630 0.000 0.285 283 T C -0.762 173.060 174.700 -1.464 0.000 0.991 283 T CA -0.608 60.943 62.100 -0.915 0.000 0.966 283 T CB 1.018 69.588 68.868 -0.495 0.000 0.962 283 T HN 0.356 nan 8.240 nan 0.000 0.438 284 N N 2.603 120.623 118.700 -1.135 0.000 2.442 284 N HA 0.043 5.161 4.740 0.630 0.000 0.265 284 N C 1.171 176.432 175.510 -0.415 0.000 1.138 284 N CA -0.361 52.208 53.050 -0.802 0.000 0.956 284 N CB 0.428 38.738 38.487 -0.295 0.000 1.067 284 N HN 0.767 nan 8.380 nan 0.000 0.474 285 N N 2.827 121.340 118.700 -0.312 0.000 2.521 285 N HA -0.012 5.106 4.740 0.630 0.000 0.188 285 N C 0.881 176.324 175.510 -0.113 0.000 1.146 285 N CA 0.385 53.323 53.050 -0.187 0.000 0.893 285 N CB 0.024 38.418 38.487 -0.156 0.000 0.975 285 N HN 0.614 nan 8.380 nan 0.000 0.451 286 G N 0.955 109.706 108.800 -0.082 0.000 2.168 286 G HA2 -0.371 3.967 3.960 0.630 0.000 0.263 286 G HA3 -0.371 3.967 3.960 0.630 0.000 0.263 286 G C 0.837 175.727 174.900 -0.015 0.000 0.977 286 G CA 0.979 46.058 45.100 -0.034 0.000 0.659 286 G HN 0.624 nan 8.290 nan 0.000 0.533 287 T N -3.376 111.161 114.554 -0.029 0.000 3.107 287 T HA 0.343 5.071 4.350 0.630 0.000 0.249 287 T C 0.832 175.519 174.700 -0.022 0.000 1.096 287 T CA 0.990 63.068 62.100 -0.037 0.000 1.012 287 T CB 0.168 68.993 68.868 -0.072 0.000 0.977 287 T HN 0.340 nan 8.240 nan 0.000 0.527 288 N N 0.278 119.000 118.700 0.037 0.000 2.620 288 N HA 0.430 5.548 4.740 0.630 0.000 0.277 288 N C 0.308 175.964 175.510 0.243 0.000 1.726 288 N CA 0.712 53.826 53.050 0.106 0.000 0.840 288 N CB 0.692 39.211 38.487 0.053 0.000 1.379 288 N HN 0.606 nan 8.380 nan 0.000 0.506 289 G N 0.447 109.356 108.800 0.181 0.000 2.642 289 G HA2 -0.221 4.117 3.960 0.630 0.000 0.231 289 G HA3 -0.221 4.117 3.960 0.630 0.000 0.231 289 G C -1.235 173.771 174.900 0.177 0.000 1.338 289 G CA -0.346 44.872 45.100 0.197 0.000 0.883 289 G HN 0.309 nan 8.290 nan 0.000 0.570 290 D N 0.303 120.829 120.400 0.210 0.000 2.340 290 D HA 0.763 5.781 4.640 0.630 0.000 0.243 290 D C 0.462 176.814 176.300 0.087 0.000 0.988 290 D CA 0.675 54.722 54.000 0.079 0.000 0.959 290 D CB 1.649 42.419 40.800 -0.049 0.000 1.226 290 D HN 1.175 nan 8.370 nan 0.000 0.509 291 A N 0.665 123.348 122.820 -0.228 0.000 2.386 291 A HA 0.774 5.472 4.320 0.630 0.000 0.311 291 A C -1.492 175.744 177.584 -0.581 0.000 1.068 291 A CA -0.588 51.368 52.037 -0.134 0.000 0.743 291 A CB 0.840 19.865 19.000 0.042 0.000 1.258 291 A HN 0.401 nan 8.150 nan 0.000 0.429 292 F N -0.095 119.870 119.950 0.025 0.000 2.601 292 F HA 0.544 5.445 4.527 0.624 0.000 0.309 292 F C -1.210 174.446 175.800 -0.241 0.000 1.089 292 F CA -0.455 57.481 58.000 -0.106 0.000 0.940 292 F CB 1.946 40.871 39.000 -0.125 0.000 1.273 292 F HN 0.469 nan 8.300 nan 0.000 0.450 293 Y N 1.668 122.020 120.300 0.087 0.000 2.402 293 Y HA 0.632 5.555 4.550 0.622 0.000 0.332 293 Y C 0.246 176.196 175.900 0.084 0.000 0.960 293 Y CA -1.394 56.741 58.100 0.059 0.000 1.228 293 Y CB 1.298 39.741 38.460 -0.029 0.000 1.120 293 Y HN 0.700 nan 8.280 nan 0.000 0.491 294 A N 5.349 128.318 122.820 0.248 0.000 2.450 294 A HA 0.556 5.255 4.320 0.630 0.000 0.255 294 A C -0.433 177.273 177.584 0.202 0.000 1.096 294 A CA -0.117 52.033 52.037 0.189 0.000 0.778 294 A CB -0.012 19.112 19.000 0.207 0.000 1.031 294 A HN 0.823 nan 8.150 nan 0.000 0.494 295 I N 2.219 122.883 120.570 0.156 0.000 2.656 295 I HA 0.540 5.089 4.170 0.630 0.000 0.292 295 I C -0.362 175.756 176.117 0.003 0.000 1.144 295 I CA -0.204 61.135 61.300 0.065 0.000 1.038 295 I CB 2.183 40.183 38.000 0.000 0.000 1.244 295 I HN 0.730 nan 8.210 nan 0.000 0.420 296 S N 4.235 119.920 115.700 -0.024 0.000 2.526 296 S HA 0.781 5.629 4.470 0.630 0.000 0.293 296 S C -0.904 173.631 174.600 -0.107 0.000 1.092 296 S CA -0.598 57.527 58.200 -0.125 0.000 0.980 296 S CB 1.942 65.135 63.200 -0.012 0.000 1.048 296 S HN 0.536 nan 8.310 nan 0.000 0.483 297 S N 1.393 116.911 115.700 -0.303 0.000 2.547 297 S HA 0.759 5.607 4.470 0.630 0.000 0.281 297 S C -1.536 172.788 174.600 -0.460 0.000 1.118 297 S CA -0.561 57.547 58.200 -0.153 0.000 0.947 297 S CB 0.518 63.706 63.200 -0.021 0.000 1.053 297 S HN 0.614 nan 8.310 nan 0.000 0.482 298 F N 1.064 120.966 119.950 -0.079 0.000 2.561 298 F HA 0.690 5.594 4.527 0.628 0.000 0.321 298 F C 0.027 175.736 175.800 -0.151 0.000 1.065 298 F CA -0.952 56.958 58.000 -0.149 0.000 0.934 298 F CB 1.474 40.390 39.000 -0.141 0.000 1.215 298 F HN 0.304 nan 8.300 nan 0.000 0.471 299 V N 4.153 124.062 119.914 -0.008 0.000 2.495 299 V HA 0.633 5.131 4.120 0.630 0.000 0.298 299 V C -1.042 174.947 176.094 -0.175 0.000 1.031 299 V CA -0.567 61.689 62.300 -0.073 0.000 0.871 299 V CB 1.288 33.089 31.823 -0.036 0.000 0.988 299 V HN 0.564 nan 8.190 nan 0.000 0.432 300 I N 6.514 126.857 120.570 -0.378 0.000 2.404 300 I HA 0.755 5.303 4.170 0.630 0.000 0.293 300 I C 0.361 176.212 176.117 -0.444 0.000 0.992 300 I CA -0.078 60.897 61.300 -0.542 0.000 1.149 300 I CB 1.718 39.086 38.000 -1.054 0.000 1.315 300 I HN 0.736 nan 8.210 nan 0.000 0.446 301 A N 6.387 129.054 122.820 -0.255 0.000 2.331 301 A HA 0.823 5.522 4.320 0.630 0.000 0.320 301 A C -0.449 177.053 177.584 -0.136 0.000 1.138 301 A CA -0.697 51.241 52.037 -0.166 0.000 0.790 301 A CB 0.757 19.704 19.000 -0.087 0.000 1.206 301 A HN 0.653 nan 8.150 nan 0.000 0.470 302 K N 0.762 121.066 120.400 -0.160 0.000 2.259 302 K HA 0.757 5.456 4.320 0.630 0.000 0.249 302 K C -0.715 175.768 176.600 -0.194 0.000 0.942 302 K CA -0.453 55.743 56.287 -0.151 0.000 0.816 302 K CB 2.112 34.489 32.500 -0.206 0.000 1.155 302 K HN 0.666 nan 8.250 nan 0.000 0.428 303 S N 0.514 116.239 115.700 0.042 0.000 2.565 303 S HA 0.264 5.112 4.470 0.630 0.000 0.269 303 S C -0.706 174.127 174.600 0.389 0.000 1.153 303 S CA -0.725 57.575 58.200 0.166 0.000 0.835 303 S CB 1.018 64.285 63.200 0.113 0.000 1.122 303 S HN 0.658 nan 8.310 nan 0.000 0.462 304 N N 1.158 120.089 118.700 0.385 0.000 2.336 304 N HA 0.116 5.234 4.740 0.630 0.000 0.189 304 N C -0.066 175.671 175.510 0.378 0.000 1.113 304 N CA 0.312 53.568 53.050 0.343 0.000 0.858 304 N CB 0.696 39.313 38.487 0.215 0.000 0.970 304 N HN 0.521 nan 8.380 nan 0.000 0.471 305 T N 1.180 115.894 114.554 0.265 0.000 2.888 305 T HA 0.403 5.131 4.350 0.630 0.000 0.284 305 T C -2.732 171.841 174.700 -0.211 0.000 1.017 305 T CA -2.085 60.055 62.100 0.066 0.000 1.022 305 T CB 1.575 70.454 68.868 0.018 0.000 1.013 305 T HN -0.192 nan 8.240 nan 0.000 0.465 306 P HA 0.217 nan 4.420 nan 0.000 0.264 306 P C -0.841 176.292 177.300 -0.279 0.000 1.183 306 P CA 0.194 62.832 63.100 -0.769 0.000 0.763 306 P CB 0.035 31.352 31.700 -0.639 0.000 0.807 307 I N -1.187 119.286 120.570 -0.162 0.000 2.828 307 I HA 0.574 5.122 4.170 0.630 0.000 0.302 307 I C 0.025 176.115 176.117 -0.045 0.000 1.101 307 I CA -1.182 60.078 61.300 -0.067 0.000 1.031 307 I CB 2.312 40.301 38.000 -0.017 0.000 1.231 307 I HN 0.187 nan 8.210 nan 0.000 0.427 308 S N 2.735 118.414 115.700 -0.035 0.000 2.624 308 S HA 0.698 5.546 4.470 0.630 0.000 0.263 308 S C 0.358 174.950 174.600 -0.015 0.000 1.287 308 S CA -0.586 57.600 58.200 -0.023 0.000 0.990 308 S CB 1.229 64.416 63.200 -0.023 0.000 0.950 308 S HN 1.008 nan 8.310 nan 0.000 0.561 309 A N 1.705 124.521 122.820 -0.007 0.000 2.462 309 A HA 0.530 5.228 4.320 0.630 0.000 0.243 309 A C -2.223 175.350 177.584 -0.019 0.000 1.076 309 A CA -1.316 50.719 52.037 -0.004 0.000 0.773 309 A CB -1.097 17.914 19.000 0.019 0.000 1.010 309 A HN 0.671 nan 8.150 nan 0.000 0.493 310 P HA 0.176 nan 4.420 nan 0.000 0.267 310 P C -0.782 176.485 177.300 -0.055 0.000 1.201 310 P CA -0.018 63.055 63.100 -0.045 0.000 0.775 310 P CB 0.374 32.039 31.700 -0.058 0.000 0.854 311 V N 3.212 123.083 119.914 -0.071 0.000 2.357 311 V HA 0.218 4.716 4.120 0.630 0.000 0.284 311 V C 0.056 176.083 176.094 -0.112 0.000 1.018 311 V CA -0.538 61.718 62.300 -0.073 0.000 0.841 311 V CB 1.762 33.553 31.823 -0.054 0.000 0.991 311 V HN 0.206 nan 8.190 nan 0.000 0.437 312 V N 4.958 124.803 119.914 -0.115 0.000 2.398 312 V HA 0.685 5.183 4.120 0.630 0.000 0.286 312 V C 0.366 176.399 176.094 -0.102 0.000 1.026 312 V CA -0.246 61.967 62.300 -0.144 0.000 0.868 312 V CB 1.842 33.560 31.823 -0.176 0.000 0.982 312 V HN 1.021 nan 8.190 nan 0.000 0.443 313 T N 1.147 115.645 114.554 -0.093 0.000 2.906 313 T HA 0.501 5.229 4.350 0.630 0.000 0.295 313 T C -0.397 174.279 174.700 -0.040 0.000 1.075 313 T CA -0.983 61.083 62.100 -0.057 0.000 1.005 313 T CB 1.659 70.500 68.868 -0.045 0.000 1.136 313 T HN 0.409 nan 8.240 nan 0.000 0.498 314 N N 0.802 119.493 118.700 -0.015 0.000 2.444 314 N HA 0.296 5.414 4.740 0.630 0.000 0.255 314 N C 0.045 175.561 175.510 0.011 0.000 1.255 314 N CA -0.421 52.635 53.050 0.008 0.000 0.933 314 N CB 0.392 38.891 38.487 0.021 0.000 1.143 314 N HN 0.406 nan 8.380 nan 0.000 0.453 315 L N 0.000 121.239 121.223 0.026 0.000 2.949 315 L HA 0.000 4.718 4.340 0.630 0.000 0.249 315 L CA 0.000 54.855 54.840 0.025 0.000 0.813 315 L CB 0.000 42.081 42.059 0.038 0.000 0.961 315 L HN 0.000 nan 8.230 nan 0.000 0.502