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 3i27_1_A DATA FIRST_RESID 16 DATA SEQUENCE TPVTPYYGPG HITFDWCGFG DSRSDcTNPQ SPMSLDIPQQ LcPKFSSKSS DATA SEQUENCE SSMFLSLHWN NHSSFVSYDY FNcGVEKVFY EGVNFSPRKQ YScWDEGVDG DATA SEQUENCE WIELKTRFYT KLYQMATTSR cIKLIQLQAP SSLPTLQAGV cRTNKQLPDN DATA SEQUENCE PRLALLSDTV PTSVQFVLPG SSGTTIcTKH LVPFcYLNHG cFTTGGScLP DATA SEQUENCE FGVSYVSDSF YYGYYDATPX XXXTESHDYV cDYLFMEPGT YNASTVGKFL DATA SEQUENCE VYPTKSYcMD TMNITVPVQA VQSIWSEQYA SDDAIGQAcK APYcIFYNKT DATA SEQUENCE TPYTVTNGSD ANHGDDEVRM MMQGLLRNSS cISPQGSTPL ALYSTEMIYE DATA SEQUENCE PNYGScPQFY KLFDTSGNE 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.717 174.700 0.029 0.000 1.109 16 T CA 0.000 62.109 62.100 0.016 0.000 1.349 16 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 17 P HA 0.534 nan 4.420 nan 0.000 0.272 17 P C -0.353 176.958 177.300 0.017 0.000 1.223 17 P CA -0.504 62.627 63.100 0.052 0.000 0.784 17 P CB 0.631 32.331 31.700 -0.000 0.000 0.923 18 V N -1.573 118.359 119.914 0.031 0.000 3.074 18 V HA 0.842 4.966 4.120 0.007 0.000 0.314 18 V C -0.632 175.485 176.094 0.040 0.000 1.117 18 V CA -0.566 61.748 62.300 0.024 0.000 1.014 18 V CB 2.081 33.915 31.823 0.017 0.000 1.057 18 V HN 0.492 nan 8.190 nan 0.000 0.438 19 T N 2.881 117.461 114.554 0.043 0.000 2.881 19 T HA 0.594 4.948 4.350 0.007 0.000 0.290 19 T C -2.883 171.861 174.700 0.073 0.000 1.000 19 T CA -1.003 61.131 62.100 0.057 0.000 0.978 19 T CB 1.712 70.604 68.868 0.040 0.000 0.997 19 T HN 0.731 nan 8.240 nan 0.000 0.443 20 P HA 0.075 nan 4.420 nan 0.000 0.264 20 P C -1.231 176.128 177.300 0.098 0.000 1.193 20 P CA -0.198 62.956 63.100 0.091 0.000 0.763 20 P CB 0.176 31.935 31.700 0.098 0.000 0.810 21 Y N 4.007 124.308 120.300 0.002 0.000 2.404 21 Y HA 0.251 4.805 4.550 0.007 0.000 0.344 21 Y C -0.284 175.603 175.900 -0.022 0.000 0.970 21 Y CA -0.884 57.207 58.100 -0.015 0.000 1.180 21 Y CB 0.021 38.441 38.460 -0.066 0.000 1.138 21 Y HN 0.340 nan 8.280 nan 0.000 0.510 22 Y N 6.208 126.211 120.300 -0.495 0.000 2.605 22 Y HA 0.417 4.971 4.550 0.006 0.000 0.336 22 Y C 0.488 176.184 175.900 -0.341 0.000 1.111 22 Y CA 1.115 59.026 58.100 -0.315 0.000 1.422 22 Y CB -0.274 38.025 38.460 -0.269 0.000 1.193 22 Y HN 0.865 nan 8.280 nan 0.000 0.526 23 G N 6.072 114.248 108.800 -1.040 0.000 2.347 23 G HA2 0.034 3.998 3.960 0.007 0.000 0.321 23 G HA3 0.034 3.998 3.960 0.007 0.000 0.321 23 G C -3.361 170.796 174.900 -1.238 0.000 1.412 23 G CA -1.159 43.270 45.100 -1.119 0.000 0.990 23 G HN 0.441 nan 8.290 nan 0.000 0.637 24 P HA 0.549 nan 4.420 nan 0.000 0.274 24 P C 0.502 177.600 177.300 -0.335 0.000 1.260 24 P CA 0.708 63.448 63.100 -0.601 0.000 0.793 24 P CB 1.472 33.010 31.700 -0.270 0.000 1.048 25 G N -0.740 107.925 108.800 -0.225 0.000 2.550 25 G HA2 0.613 4.577 3.960 0.007 0.000 0.293 25 G HA3 0.613 4.577 3.960 0.007 0.000 0.293 25 G C -2.046 172.718 174.900 -0.227 0.000 1.402 25 G CA -0.722 44.223 45.100 -0.259 0.000 0.784 25 G HN 0.934 nan 8.290 nan 0.000 0.482 26 H N -2.103 116.742 119.070 -0.375 0.000 2.974 26 H HA 0.645 5.205 4.556 0.007 0.000 0.366 26 H C -0.154 175.089 175.328 -0.141 0.000 1.155 26 H CA -1.031 54.842 56.048 -0.292 0.000 1.186 26 H CB 1.495 30.849 29.762 -0.681 0.000 1.799 26 H HN 0.318 nan 8.280 nan 0.000 0.541 27 I N 0.902 121.471 120.570 -0.001 0.000 2.731 27 I HA 0.016 4.190 4.170 0.007 0.000 0.260 27 I C 0.803 176.997 176.117 0.129 0.000 1.138 27 I CA 0.992 62.293 61.300 0.001 0.000 1.461 27 I CB 0.312 38.368 38.000 0.094 0.000 1.128 27 I HN 0.832 nan 8.210 nan 0.000 0.438 28 T N -2.116 112.620 114.554 0.304 0.000 2.938 28 T HA 0.232 4.587 4.350 0.007 0.000 0.285 28 T C 0.648 175.688 174.700 0.566 0.000 1.028 28 T CA -0.671 61.663 62.100 0.389 0.000 1.005 28 T CB 1.364 70.442 68.868 0.350 0.000 1.157 28 T HN 0.177 nan 8.240 nan 0.000 0.550 29 F N -0.257 119.853 119.950 0.267 0.000 2.546 29 F HA 0.247 4.778 4.527 0.007 0.000 0.298 29 F C 0.594 176.498 175.800 0.173 0.000 1.120 29 F CA -0.054 58.085 58.000 0.233 0.000 1.456 29 F CB -0.743 38.329 39.000 0.121 0.000 1.088 29 F HN 0.466 nan 8.300 nan 0.000 0.572 30 D N 2.637 122.822 120.400 -0.360 0.000 2.639 30 D HA 0.094 4.738 4.640 0.007 0.000 0.233 30 D C -0.706 175.496 176.300 -0.162 0.000 1.161 30 D CA -0.315 53.307 54.000 -0.630 0.000 1.003 30 D CB -0.378 40.096 40.800 -0.543 0.000 1.034 30 D HN 0.469 nan 8.370 nan 0.000 0.514 31 W N 2.319 123.421 121.300 -0.331 0.000 2.962 31 W HA 0.634 5.298 4.660 0.006 0.000 0.341 31 W C -1.216 175.103 176.519 -0.333 0.000 1.155 31 W CA -1.272 55.921 57.345 -0.254 0.000 1.165 31 W CB 0.268 29.610 29.460 -0.196 0.000 1.435 31 W HN 0.232 nan 8.180 nan 0.000 0.546 32 C N 0.380 119.512 119.300 -0.279 0.000 3.288 32 C HA 0.993 5.457 4.460 0.007 0.000 0.318 32 C C -0.097 174.514 174.990 -0.632 0.000 1.356 32 C CA -0.108 58.487 59.018 -0.706 0.000 1.359 32 C CB 1.498 28.839 27.740 -0.665 0.000 1.688 32 C HN 1.191 nan 8.230 nan 0.000 0.467 33 G N 0.270 108.406 108.800 -1.107 0.000 2.524 33 G HA2 0.791 4.756 3.960 0.007 0.000 0.310 33 G HA3 0.791 4.756 3.960 0.007 0.000 0.310 33 G C -1.800 172.480 174.900 -1.034 0.000 1.279 33 G CA -0.487 43.794 45.100 -1.364 0.000 0.974 33 G HN 0.653 nan 8.290 nan 0.000 0.484 34 F N 0.523 120.318 119.950 -0.258 0.000 2.493 34 F HA 0.762 5.294 4.527 0.008 0.000 0.329 34 F C 0.743 176.825 175.800 0.470 0.000 1.126 34 F CA -0.122 57.964 58.000 0.143 0.000 0.937 34 F CB 2.720 41.685 39.000 -0.059 0.000 1.146 34 F HN 0.814 nan 8.300 nan 0.000 0.442 35 G N 1.575 110.822 108.800 0.746 0.000 2.731 35 G HA2 0.581 4.545 3.960 0.007 0.000 0.309 35 G HA3 0.581 4.545 3.960 0.007 0.000 0.309 35 G C -1.839 173.313 174.900 0.419 0.000 1.273 35 G CA -0.561 44.866 45.100 0.544 0.000 0.798 35 G HN 0.511 nan 8.290 nan 0.000 0.509 36 D N -2.564 117.943 120.400 0.179 0.000 3.096 36 D HA 0.367 5.011 4.640 0.007 0.000 0.277 36 D C 1.843 178.162 176.300 0.031 0.000 1.256 36 D CA 0.786 54.844 54.000 0.098 0.000 1.044 36 D CB -0.059 40.764 40.800 0.039 0.000 1.318 36 D HN 0.602 nan 8.370 nan 0.000 0.622 37 S N -0.573 115.153 115.700 0.043 0.000 2.402 37 S HA -0.238 4.236 4.470 0.007 0.000 0.233 37 S C 1.615 176.286 174.600 0.119 0.000 1.030 37 S CA 1.012 59.264 58.200 0.087 0.000 1.003 37 S CB -0.660 62.673 63.200 0.221 0.000 0.813 37 S HN 0.445 nan 8.310 nan 0.000 0.477 38 R N 1.661 122.228 120.500 0.112 0.000 2.339 38 R HA 0.126 4.470 4.340 0.007 0.000 0.199 38 R C 1.040 177.384 176.300 0.073 0.000 1.018 38 R CA 0.916 57.110 56.100 0.157 0.000 1.036 38 R CB -0.135 30.281 30.300 0.194 0.000 0.899 38 R HN 0.692 nan 8.270 nan 0.000 0.473 39 S N -1.516 114.170 115.700 -0.025 0.000 3.073 39 S HA 0.085 4.560 4.470 0.007 0.000 0.252 39 S C -0.661 173.872 174.600 -0.111 0.000 0.953 39 S CA -0.806 57.278 58.200 -0.193 0.000 1.105 39 S CB 0.484 63.334 63.200 -0.585 0.000 1.070 39 S HN -0.011 nan 8.310 nan 0.000 0.574 40 D N 1.004 121.376 120.400 -0.046 0.000 2.454 40 D HA 0.378 5.022 4.640 0.007 0.000 0.225 40 D C 0.515 176.794 176.300 -0.036 0.000 1.081 40 D CA -0.547 53.426 54.000 -0.045 0.000 0.864 40 D CB 0.858 41.621 40.800 -0.061 0.000 1.040 40 D HN 0.182 nan 8.370 nan 0.000 0.517 41 c N 2.149 120.732 118.600 -0.029 0.000 2.491 41 c HA -0.049 4.525 4.570 0.007 0.000 0.277 41 c C 2.386 176.465 174.090 -0.020 0.000 1.455 41 c CA 1.260 57.577 56.329 -0.020 0.000 1.758 41 c CB -1.304 41.199 42.510 -0.011 0.000 1.745 41 c HN 0.778 nan 8.230 nan 0.000 0.558 42 T N -1.787 112.751 114.554 -0.027 0.000 3.088 42 T HA -0.055 4.299 4.350 0.007 0.000 0.259 42 T C 0.709 175.390 174.700 -0.032 0.000 1.122 42 T CA 0.244 62.328 62.100 -0.026 0.000 1.095 42 T CB -0.459 68.393 68.868 -0.027 0.000 0.930 42 T HN 0.498 nan 8.240 nan 0.000 0.508 43 N N 2.982 121.658 118.700 -0.039 0.000 2.412 43 N HA 0.044 4.789 4.740 0.007 0.000 0.258 43 N C -1.850 173.635 175.510 -0.041 0.000 1.236 43 N CA -1.204 51.818 53.050 -0.047 0.000 0.882 43 N CB 1.514 39.966 38.487 -0.058 0.000 1.066 43 N HN 0.057 nan 8.380 nan 0.000 0.465 44 P HA -0.080 nan 4.420 nan 0.000 0.221 44 P C 0.595 177.874 177.300 -0.034 0.000 1.145 44 P CA 1.090 64.170 63.100 -0.033 0.000 0.795 44 P CB 0.342 32.022 31.700 -0.033 0.000 0.775 45 Q N -1.049 118.721 119.800 -0.050 0.000 2.403 45 Q HA 0.102 4.446 4.340 0.007 0.000 0.203 45 Q C 0.707 176.691 176.000 -0.027 0.000 0.932 45 Q CA 0.222 55.998 55.803 -0.044 0.000 0.945 45 Q CB -0.407 28.288 28.738 -0.072 0.000 1.045 45 Q HN 0.150 nan 8.270 nan 0.000 0.511 46 S N 2.782 118.468 115.700 -0.024 0.000 2.549 46 S HA 0.118 4.592 4.470 0.007 0.000 0.283 46 S C -1.368 173.230 174.600 -0.003 0.000 1.320 46 S CA -0.984 57.211 58.200 -0.010 0.000 1.058 46 S CB 0.734 63.927 63.200 -0.012 0.000 0.882 46 S HN 0.085 nan 8.310 nan 0.000 0.498 47 P HA 0.097 nan 4.420 nan 0.000 0.255 47 P C 1.181 178.495 177.300 0.024 0.000 1.248 47 P CA 0.182 63.288 63.100 0.011 0.000 0.807 47 P CB 0.136 31.843 31.700 0.011 0.000 1.150 48 M N 0.573 120.187 119.600 0.024 0.000 2.279 48 M HA -0.058 4.426 4.480 0.007 0.000 0.264 48 M C 1.703 178.044 176.300 0.068 0.000 1.062 48 M CA 1.602 56.925 55.300 0.039 0.000 1.099 48 M CB -1.363 31.255 32.600 0.030 0.000 1.394 48 M HN 0.058 nan 8.290 nan 0.000 0.426 49 S N -0.435 115.298 115.700 0.055 0.000 2.593 49 S HA 0.259 4.733 4.470 0.007 0.000 0.217 49 S C 0.733 175.433 174.600 0.166 0.000 0.966 49 S CA -0.287 57.971 58.200 0.096 0.000 0.914 49 S CB -0.433 62.735 63.200 -0.052 0.000 0.776 49 S HN 0.324 nan 8.310 nan 0.000 0.523 50 L N 1.756 123.042 121.223 0.105 0.000 2.375 50 L HA 0.420 4.764 4.340 0.007 0.000 0.271 50 L C 0.430 177.363 176.870 0.106 0.000 1.107 50 L CA -0.532 54.361 54.840 0.089 0.000 0.806 50 L CB 0.732 42.808 42.059 0.029 0.000 1.146 50 L HN 0.014 nan 8.230 nan 0.000 0.447 51 D N 1.468 121.940 120.400 0.119 0.000 2.379 51 D HA 0.202 4.846 4.640 0.007 0.000 0.208 51 D C 0.206 176.501 176.300 -0.009 0.000 1.065 51 D CA 0.301 54.353 54.000 0.087 0.000 0.848 51 D CB 0.469 41.392 40.800 0.204 0.000 0.949 51 D HN 0.415 nan 8.370 nan 0.000 0.509 52 I N -2.618 117.932 120.570 -0.034 0.000 2.750 52 I HA 0.573 4.747 4.170 0.007 0.000 0.308 52 I C -2.646 173.454 176.117 -0.028 0.000 1.016 52 I CA -2.724 58.535 61.300 -0.068 0.000 1.098 52 I CB 1.613 39.501 38.000 -0.186 0.000 1.279 52 I HN -0.405 nan 8.210 nan 0.000 0.454 53 P HA 0.038 nan 4.420 nan 0.000 0.267 53 P C 0.053 177.366 177.300 0.021 0.000 1.205 53 P CA -0.021 63.090 63.100 0.017 0.000 0.765 53 P CB 0.791 32.512 31.700 0.036 0.000 0.828 54 Q N 3.331 123.140 119.800 0.015 0.000 2.181 54 Q HA -0.264 4.080 4.340 0.007 0.000 0.205 54 Q C 1.672 177.687 176.000 0.026 0.000 0.980 54 Q CA 1.437 57.248 55.803 0.012 0.000 0.862 54 Q CB -0.043 28.701 28.738 0.010 0.000 0.905 54 Q HN 0.473 nan 8.270 nan 0.000 0.429 55 Q N -0.165 119.659 119.800 0.039 0.000 2.369 55 Q HA -0.116 4.228 4.340 0.007 0.000 0.206 55 Q C 1.495 177.541 176.000 0.077 0.000 0.963 55 Q CA 0.885 56.718 55.803 0.049 0.000 0.894 55 Q CB -0.075 28.693 28.738 0.050 0.000 0.965 55 Q HN 0.493 nan 8.270 nan 0.000 0.475 56 L N 0.039 121.330 121.223 0.114 0.000 2.592 56 L HA 0.070 4.414 4.340 0.007 0.000 0.227 56 L C 2.086 179.066 176.870 0.183 0.000 1.127 56 L CA -0.401 54.557 54.840 0.197 0.000 0.884 56 L CB -0.224 42.048 42.059 0.355 0.000 1.065 56 L HN 0.236 nan 8.230 nan 0.000 0.457 57 c N 1.317 119.967 118.600 0.083 0.000 2.403 57 c HA -0.111 4.463 4.570 0.007 0.000 0.277 57 c C 0.218 174.347 174.090 0.066 0.000 1.248 57 c CA 0.885 57.250 56.329 0.060 0.000 1.762 57 c CB -1.279 41.238 42.510 0.012 0.000 2.014 57 c HN 0.394 nan 8.230 nan 0.000 0.486 58 P HA -0.054 nan 4.420 nan 0.000 0.230 58 P C 1.329 178.539 177.300 -0.149 0.000 1.158 58 P CA 1.166 64.236 63.100 -0.051 0.000 0.769 58 P CB -0.157 31.508 31.700 -0.058 0.000 0.807 59 K N -1.471 118.817 120.400 -0.186 0.000 2.365 59 K HA 0.117 4.441 4.320 0.007 0.000 0.197 59 K C 0.416 176.700 176.600 -0.526 0.000 1.042 59 K CA 0.309 56.275 56.287 -0.535 0.000 0.987 59 K CB -0.210 31.713 32.500 -0.961 0.000 0.779 59 K HN 0.232 nan 8.250 nan 0.000 0.484 60 F N 0.256 120.031 119.950 -0.291 0.000 2.422 60 F HA 0.200 4.731 4.527 0.007 0.000 0.333 60 F C 0.707 176.411 175.800 -0.159 0.000 1.095 60 F CA -0.773 57.103 58.000 -0.207 0.000 1.038 60 F CB 1.669 40.642 39.000 -0.044 0.000 1.156 60 F HN -0.346 nan 8.300 nan 0.000 0.483 61 S N 2.404 118.103 115.700 -0.001 0.000 2.461 61 S HA 0.704 5.178 4.470 0.007 0.000 0.322 61 S C -0.890 173.967 174.600 0.429 0.000 1.063 61 S CA -0.172 58.142 58.200 0.190 0.000 1.120 61 S CB -0.079 63.209 63.200 0.147 0.000 0.968 61 S HN 0.594 nan 8.310 nan 0.000 0.467 62 S N 3.359 119.187 115.700 0.214 0.000 2.556 62 S HA 0.688 5.163 4.470 0.007 0.000 0.271 62 S C -1.437 172.884 174.600 -0.465 0.000 1.135 62 S CA -0.931 57.311 58.200 0.070 0.000 0.858 62 S CB 1.925 65.215 63.200 0.150 0.000 1.114 62 S HN 0.669 nan 8.310 nan 0.000 0.468 63 K N 0.988 121.101 120.400 -0.479 0.000 2.535 63 K HA 0.504 4.828 4.320 0.007 0.000 0.251 63 K C -0.978 175.509 176.600 -0.187 0.000 0.942 63 K CA -0.250 55.701 56.287 -0.560 0.000 0.798 63 K CB 1.550 33.423 32.500 -1.046 0.000 1.267 63 K HN 0.546 nan 8.250 nan 0.000 0.434 64 S N 2.353 117.982 115.700 -0.118 0.000 2.575 64 S HA 0.071 4.545 4.470 0.007 0.000 0.295 64 S C 0.123 174.727 174.600 0.007 0.000 1.267 64 S CA 1.028 59.214 58.200 -0.023 0.000 1.074 64 S CB 0.036 63.220 63.200 -0.027 0.000 0.829 64 S HN 0.777 nan 8.310 nan 0.000 0.497 65 S N 0.528 116.261 115.700 0.055 0.000 2.857 65 S HA -0.163 4.311 4.470 0.007 0.000 0.268 65 S C 0.376 175.036 174.600 0.101 0.000 1.297 65 S CA 1.181 59.425 58.200 0.073 0.000 1.280 65 S CB -1.143 62.084 63.200 0.045 0.000 1.562 65 S HN 0.745 nan 8.310 nan 0.000 0.661 66 S N 0.567 116.350 115.700 0.139 0.000 2.722 66 S HA 0.835 5.309 4.470 0.007 0.000 0.292 66 S C -0.138 174.679 174.600 0.361 0.000 1.135 66 S CA 0.341 58.699 58.200 0.264 0.000 1.003 66 S CB 1.669 65.046 63.200 0.296 0.000 1.067 66 S HN 0.931 nan 8.310 nan 0.000 0.546 67 S N 1.504 117.487 115.700 0.472 0.000 2.607 67 S HA 0.425 4.899 4.470 0.007 0.000 0.273 67 S C 0.746 175.611 174.600 0.441 0.000 1.148 67 S CA -0.814 57.668 58.200 0.469 0.000 0.833 67 S CB 0.899 64.357 63.200 0.430 0.000 1.130 67 S HN 0.655 nan 8.310 nan 0.000 0.470 68 M N 0.450 120.156 119.600 0.177 0.000 2.175 68 M HA 0.053 4.537 4.480 0.007 0.000 0.264 68 M C 1.681 178.004 176.300 0.039 0.000 1.063 68 M CA 1.634 56.973 55.300 0.066 0.000 1.119 68 M CB -0.546 32.064 32.600 0.015 0.000 1.377 68 M HN 0.777 nan 8.290 nan 0.000 0.415 69 F N 1.336 121.132 119.950 -0.257 0.000 2.075 69 F HA -0.196 4.335 4.527 0.007 0.000 0.297 69 F C 2.080 177.733 175.800 -0.244 0.000 1.113 69 F CA 1.544 59.093 58.000 -0.752 0.000 1.218 69 F CB -0.545 38.193 39.000 -0.435 0.000 0.984 69 F HN -0.032 nan 8.300 nan 0.000 0.472 70 L N -0.590 120.675 121.223 0.070 0.000 2.042 70 L HA -0.232 4.113 4.340 0.007 0.000 0.210 70 L C 2.345 179.381 176.870 0.277 0.000 1.076 70 L CA 1.949 56.946 54.840 0.261 0.000 0.749 70 L CB -0.586 41.727 42.059 0.423 0.000 0.893 70 L HN 0.115 nan 8.230 nan 0.000 0.432 71 S N -0.224 115.620 115.700 0.240 0.000 2.423 71 S HA -0.137 4.337 4.470 0.007 0.000 0.231 71 S C 1.675 176.269 174.600 -0.010 0.000 1.014 71 S CA 1.096 59.427 58.200 0.218 0.000 0.965 71 S CB -0.279 63.164 63.200 0.406 0.000 0.785 71 S HN 0.373 nan 8.310 nan 0.000 0.495 72 L N 1.759 122.867 121.223 -0.191 0.000 2.017 72 L HA -0.114 4.230 4.340 0.007 0.000 0.208 72 L C 2.083 178.654 176.870 -0.499 0.000 1.073 72 L CA 1.995 56.591 54.840 -0.407 0.000 0.745 72 L CB -0.661 41.039 42.059 -0.598 0.000 0.894 72 L HN 0.315 nan 8.230 nan 0.000 0.432 73 H N -2.298 116.462 119.070 -0.517 0.000 2.448 73 H HA 0.046 4.606 4.556 0.006 0.000 0.292 73 H C -0.145 174.653 175.328 -0.883 0.000 1.035 73 H CA 0.619 56.167 56.048 -0.834 0.000 1.349 73 H CB 0.118 29.004 29.762 -1.460 0.000 1.425 73 H HN 0.289 nan 8.280 nan 0.000 0.539 74 W N 1.605 122.827 121.300 -0.131 0.000 2.819 74 W HA 0.239 4.904 4.660 0.007 0.000 0.337 74 W C 0.079 176.574 176.519 -0.041 0.000 1.077 74 W CA -0.787 56.483 57.345 -0.126 0.000 1.226 74 W CB 1.154 30.463 29.460 -0.252 0.000 1.419 74 W HN -0.046 nan 8.180 nan 0.000 0.502 75 N N 1.269 120.072 118.700 0.172 0.000 2.452 75 N HA 0.136 4.880 4.740 0.007 0.000 0.296 75 N C -0.101 175.398 175.510 -0.018 0.000 1.304 75 N CA -0.301 52.773 53.050 0.040 0.000 0.956 75 N CB 0.030 38.485 38.487 -0.053 0.000 1.106 75 N HN 0.251 nan 8.380 nan 0.000 0.555 76 N N 1.137 119.742 118.700 -0.159 0.000 2.470 76 N HA 0.127 4.871 4.740 0.007 0.000 0.268 76 N C -0.498 174.728 175.510 -0.473 0.000 1.136 76 N CA 0.416 53.378 53.050 -0.147 0.000 0.961 76 N CB 0.284 38.723 38.487 -0.079 0.000 1.067 76 N HN 0.377 nan 8.380 nan 0.000 0.468 77 H N -0.917 118.239 119.070 0.144 0.000 2.941 77 H HA 0.169 4.729 4.556 0.007 0.000 0.344 77 H C 1.000 176.406 175.328 0.129 0.000 1.235 77 H CA -0.518 55.605 56.048 0.126 0.000 1.149 77 H CB 0.964 30.800 29.762 0.123 0.000 1.885 77 H HN 0.476 nan 8.280 nan 0.000 0.558 78 S N 0.008 115.841 115.700 0.222 0.000 2.402 78 S HA -0.134 4.340 4.470 0.007 0.000 0.233 78 S C 1.242 175.879 174.600 0.061 0.000 1.030 78 S CA 1.695 59.959 58.200 0.107 0.000 1.003 78 S CB -0.217 63.025 63.200 0.070 0.000 0.813 78 S HN 0.418 nan 8.310 nan 0.000 0.477 79 S N 0.397 116.148 115.700 0.084 0.000 2.568 79 S HA 0.476 4.951 4.470 0.007 0.000 0.232 79 S C -0.798 173.497 174.600 -0.509 0.000 0.975 79 S CA -0.565 57.517 58.200 -0.197 0.000 0.949 79 S CB -0.079 62.937 63.200 -0.307 0.000 0.829 79 S HN 0.456 nan 8.310 nan 0.000 0.479 80 F N 1.117 121.027 119.950 -0.067 0.000 2.553 80 F HA 0.403 4.934 4.527 0.006 0.000 0.335 80 F C -0.420 175.392 175.800 0.020 0.000 1.148 80 F CA -0.891 57.071 58.000 -0.063 0.000 0.963 80 F CB 1.427 40.380 39.000 -0.079 0.000 1.217 80 F HN -0.264 nan 8.300 nan 0.000 0.441 81 V N 2.812 122.813 119.914 0.145 0.000 2.320 81 V HA 0.288 4.412 4.120 0.007 0.000 0.265 81 V C 0.146 176.361 176.094 0.202 0.000 1.048 81 V CA -0.313 62.069 62.300 0.135 0.000 0.865 81 V CB 1.074 32.944 31.823 0.078 0.000 1.043 81 V HN 0.738 nan 8.190 nan 0.000 0.474 82 S N 5.033 120.854 115.700 0.201 0.000 2.525 82 S HA 0.623 5.098 4.470 0.007 0.000 0.278 82 S C -1.032 173.704 174.600 0.227 0.000 1.234 82 S CA -0.334 58.001 58.200 0.226 0.000 1.058 82 S CB 0.538 63.839 63.200 0.169 0.000 0.983 82 S HN 0.632 nan 8.310 nan 0.000 0.495 83 Y N 3.157 123.495 120.300 0.064 0.000 2.462 83 Y HA 0.335 4.888 4.550 0.007 0.000 0.346 83 Y C -0.447 175.434 175.900 -0.032 0.000 0.976 83 Y CA -1.106 56.951 58.100 -0.071 0.000 1.044 83 Y CB 1.181 39.453 38.460 -0.314 0.000 1.230 83 Y HN 0.692 nan 8.280 nan 0.000 0.455 84 D N 4.498 124.490 120.400 -0.680 0.000 2.608 84 D HA 0.023 4.667 4.640 0.007 0.000 0.224 84 D C -0.796 175.164 176.300 -0.567 0.000 1.123 84 D CA -0.028 53.690 54.000 -0.471 0.000 1.030 84 D CB -0.914 39.688 40.800 -0.330 0.000 1.093 84 D HN 0.332 nan 8.370 nan 0.000 0.497 85 Y N 0.972 121.162 120.300 -0.184 0.000 2.811 85 Y HA 0.177 4.732 4.550 0.008 0.000 0.334 85 Y C 0.041 176.174 175.900 0.388 0.000 1.247 85 Y CA 0.327 58.566 58.100 0.232 0.000 1.526 85 Y CB 0.314 39.127 38.460 0.588 0.000 1.284 85 Y HN 0.286 nan 8.280 nan 0.000 0.586 86 F N 4.351 124.534 119.950 0.389 0.000 2.767 86 F HA 0.430 4.961 4.527 0.006 0.000 0.341 86 F C -1.839 174.068 175.800 0.180 0.000 1.192 86 F CA -1.170 56.995 58.000 0.275 0.000 1.127 86 F CB 0.769 39.818 39.000 0.083 0.000 1.388 86 F HN 0.547 nan 8.300 nan 0.000 0.574 87 N N 3.607 122.281 118.700 -0.043 0.000 2.710 87 N HA 0.655 5.399 4.740 0.007 0.000 0.257 87 N C -1.938 173.422 175.510 -0.250 0.000 1.327 87 N CA -0.131 52.607 53.050 -0.519 0.000 0.861 87 N CB 2.481 40.449 38.487 -0.866 0.000 1.532 87 N HN 0.655 nan 8.380 nan 0.000 0.499 88 c N 0.297 118.686 118.600 -0.351 0.000 2.441 88 c HA 1.002 5.576 4.570 0.007 0.000 0.318 88 c C 0.305 174.263 174.090 -0.219 0.000 1.222 88 c CA -0.664 55.559 56.329 -0.177 0.000 1.474 88 c CB 0.567 42.981 42.510 -0.159 0.000 2.125 88 c HN 0.738 nan 8.230 nan 0.000 0.479 89 G N 1.779 110.510 108.800 -0.115 0.000 2.657 89 G HA2 0.418 4.383 3.960 0.007 0.000 0.303 89 G HA3 0.418 4.383 3.960 0.007 0.000 0.303 89 G C -0.019 174.867 174.900 -0.023 0.000 1.457 89 G CA -0.338 44.688 45.100 -0.123 0.000 0.982 89 G HN 0.495 nan 8.290 nan 0.000 0.583 90 V N 0.788 120.688 119.914 -0.023 0.000 2.324 90 V HA -0.084 4.041 4.120 0.007 0.000 0.250 90 V C 1.316 177.424 176.094 0.023 0.000 1.060 90 V CA 1.939 64.244 62.300 0.009 0.000 1.042 90 V CB -0.485 31.348 31.823 0.017 0.000 0.650 90 V HN 0.686 nan 8.190 nan 0.000 0.450 91 E N -0.234 120.014 120.200 0.080 0.000 2.191 91 E HA 0.570 4.925 4.350 0.007 0.000 0.274 91 E C -0.728 175.981 176.600 0.182 0.000 0.948 91 E CA -0.493 55.993 56.400 0.144 0.000 0.802 91 E CB 1.537 31.396 29.700 0.265 0.000 1.137 91 E HN 0.365 nan 8.360 nan 0.000 0.397 92 K N 1.337 121.855 120.400 0.197 0.000 2.468 92 K HA 0.488 4.813 4.320 0.007 0.000 0.252 92 K C -1.394 175.322 176.600 0.192 0.000 0.932 92 K CA -0.748 55.636 56.287 0.161 0.000 0.794 92 K CB 2.471 35.103 32.500 0.219 0.000 1.241 92 K HN 0.159 nan 8.250 nan 0.000 0.428 93 V N 3.841 123.797 119.914 0.070 0.000 2.407 93 V HA 0.427 4.551 4.120 0.007 0.000 0.291 93 V C -1.080 175.091 176.094 0.129 0.000 1.018 93 V CA -0.781 61.620 62.300 0.170 0.000 0.842 93 V CB 0.549 32.476 31.823 0.173 0.000 0.996 93 V HN 0.588 nan 8.190 nan 0.000 0.426 94 F N 4.561 124.719 119.950 0.346 0.000 2.415 94 F HA 0.523 5.055 4.527 0.009 0.000 0.348 94 F C -0.272 175.823 175.800 0.492 0.000 1.119 94 F CA -0.476 57.781 58.000 0.429 0.000 1.069 94 F CB 1.440 40.660 39.000 0.365 0.000 1.124 94 F HN 0.520 nan 8.300 nan 0.000 0.472 95 Y N 3.915 124.528 120.300 0.522 0.000 2.513 95 Y HA 0.404 4.958 4.550 0.006 0.000 0.341 95 Y C -1.204 174.889 175.900 0.321 0.000 1.075 95 Y CA -1.136 57.192 58.100 0.381 0.000 1.190 95 Y CB -0.074 38.594 38.460 0.347 0.000 1.111 95 Y HN 0.718 nan 8.280 nan 0.000 0.644 96 E N -0.226 120.057 120.200 0.138 0.000 2.449 96 E HA 0.837 5.191 4.350 0.007 0.000 0.278 96 E C 0.271 176.889 176.600 0.030 0.000 1.059 96 E CA -0.650 55.768 56.400 0.030 0.000 0.854 96 E CB 1.046 30.882 29.700 0.227 0.000 1.465 96 E HN 0.403 nan 8.360 nan 0.000 0.462 97 G N -0.709 108.126 108.800 0.058 0.000 2.797 97 G HA2 -0.250 3.714 3.960 0.007 0.000 0.195 97 G HA3 -0.250 3.714 3.960 0.007 0.000 0.195 97 G C 0.950 175.869 174.900 0.031 0.000 1.026 97 G CA 0.144 45.287 45.100 0.073 0.000 0.759 97 G HN 0.923 nan 8.290 nan 0.000 0.475 98 V N 2.031 121.833 119.914 -0.187 0.000 2.453 98 V HA -0.121 4.003 4.120 0.007 0.000 0.252 98 V C 2.114 178.014 176.094 -0.324 0.000 1.068 98 V CA 2.794 64.819 62.300 -0.459 0.000 1.070 98 V CB -0.406 30.844 31.823 -0.955 0.000 0.664 98 V HN 0.506 nan 8.190 nan 0.000 0.461 99 N N -0.894 117.743 118.700 -0.104 0.000 2.521 99 N HA -0.011 4.734 4.740 0.007 0.000 0.188 99 N C -0.083 175.548 175.510 0.201 0.000 1.146 99 N CA 0.519 53.615 53.050 0.077 0.000 0.893 99 N CB 0.108 38.652 38.487 0.095 0.000 0.975 99 N HN 0.584 nan 8.380 nan 0.000 0.451 100 F N 0.997 121.036 119.950 0.148 0.000 2.552 100 F HA 0.305 4.836 4.527 0.007 0.000 0.369 100 F C -0.435 175.496 175.800 0.218 0.000 1.112 100 F CA -0.392 57.736 58.000 0.213 0.000 1.129 100 F CB 0.753 39.999 39.000 0.411 0.000 1.360 100 F HN -0.320 nan 8.300 nan 0.000 0.473 101 S N 4.794 120.546 115.700 0.087 0.000 2.661 101 S HA 0.400 4.874 4.470 0.007 0.000 0.285 101 S C -2.131 172.509 174.600 0.066 0.000 1.138 101 S CA -1.196 57.104 58.200 0.166 0.000 0.855 101 S CB 2.153 65.515 63.200 0.271 0.000 1.136 101 S HN 0.272 nan 8.310 nan 0.000 0.484 102 P HA -0.062 nan 4.420 nan 0.000 0.221 102 P C 1.423 178.743 177.300 0.033 0.000 1.145 102 P CA 0.736 63.885 63.100 0.081 0.000 0.795 102 P CB 0.095 31.864 31.700 0.115 0.000 0.775 103 R N 0.970 121.512 120.500 0.071 0.000 2.119 103 R HA -0.224 4.120 4.340 0.007 0.000 0.246 103 R C 2.139 178.364 176.300 -0.126 0.000 1.146 103 R CA 1.963 58.040 56.100 -0.038 0.000 0.962 103 R CB -0.435 29.768 30.300 -0.161 0.000 0.863 103 R HN 0.076 nan 8.270 nan 0.000 0.442 104 K N -0.031 120.277 120.400 -0.154 0.000 2.283 104 K HA -0.125 4.199 4.320 0.007 0.000 0.202 104 K C 0.126 176.597 176.600 -0.216 0.000 1.048 104 K CA 0.990 57.122 56.287 -0.259 0.000 0.948 104 K CB 0.291 32.528 32.500 -0.439 0.000 0.742 104 K HN 0.190 nan 8.250 nan 0.000 0.458 105 Q N -0.849 118.861 119.800 -0.150 0.000 2.457 105 Q HA -0.280 4.064 4.340 0.007 0.000 0.283 105 Q C -1.119 174.812 176.000 -0.114 0.000 1.234 105 Q CA 0.966 56.711 55.803 -0.096 0.000 0.877 105 Q CB -2.350 26.337 28.738 -0.085 0.000 1.250 105 Q HN 0.474 nan 8.270 nan 0.000 0.481 106 Y N 0.650 120.796 120.300 -0.257 0.000 2.335 106 Y HA 0.372 4.925 4.550 0.006 0.000 0.331 106 Y C 0.507 176.333 175.900 -0.124 0.000 1.094 106 Y CA 0.568 58.515 58.100 -0.255 0.000 1.253 106 Y CB 0.804 39.019 38.460 -0.408 0.000 1.203 106 Y HN 0.212 nan 8.280 nan 0.000 0.508 107 S N 3.863 119.064 115.700 -0.833 0.000 2.596 107 S HA 0.426 4.901 4.470 0.007 0.000 0.270 107 S C -0.600 173.565 174.600 -0.725 0.000 1.155 107 S CA -0.477 57.425 58.200 -0.497 0.000 0.827 107 S CB 1.328 64.543 63.200 0.025 0.000 1.130 107 S HN 0.911 nan 8.310 nan 0.000 0.467 108 c N -0.331 118.169 118.600 -0.167 0.000 2.605 108 c HA 0.589 5.164 4.570 0.007 0.000 0.364 108 c C 0.526 174.563 174.090 -0.088 0.000 1.656 108 c CA -0.068 56.196 56.329 -0.109 0.000 2.400 108 c CB -0.870 41.724 42.510 0.140 0.000 2.132 108 c HN 0.890 nan 8.230 nan 0.000 0.668 109 W N 1.427 122.834 121.300 0.179 0.000 1.931 109 W HA 0.363 5.028 4.660 0.008 0.000 0.642 109 W C 1.289 177.894 176.519 0.143 0.000 1.377 109 W CA 0.395 57.846 57.345 0.175 0.000 1.021 109 W CB -0.212 29.386 29.460 0.230 0.000 3.491 109 W HN 0.042 nan 8.180 nan 0.000 0.756 110 D N 0.771 121.425 120.400 0.424 0.000 2.342 110 D HA -0.070 4.574 4.640 0.007 0.000 0.221 110 D C 1.645 178.071 176.300 0.211 0.000 1.101 110 D CA 0.312 54.460 54.000 0.246 0.000 0.837 110 D CB -0.158 40.778 40.800 0.226 0.000 0.938 110 D HN 0.375 nan 8.370 nan 0.000 0.508 111 E N 1.210 121.560 120.200 0.249 0.000 2.347 111 E HA -0.023 4.331 4.350 0.007 0.000 0.196 111 E C 1.150 177.873 176.600 0.206 0.000 1.008 111 E CA 0.735 57.256 56.400 0.203 0.000 0.852 111 E CB -0.364 29.434 29.700 0.163 0.000 0.783 111 E HN 0.089 nan 8.360 nan 0.000 0.505 112 G N 0.437 109.369 108.800 0.219 0.000 2.877 112 G HA2 -0.298 3.667 3.960 0.007 0.000 0.279 112 G HA3 -0.298 3.667 3.960 0.007 0.000 0.279 112 G C 0.775 175.850 174.900 0.291 0.000 1.431 112 G CA 0.257 45.472 45.100 0.192 0.000 0.883 112 G HN 0.133 nan 8.290 nan 0.000 0.547 113 V N 0.188 120.238 119.914 0.226 0.000 2.392 113 V HA -0.164 3.960 4.120 0.007 0.000 0.249 113 V C 2.621 178.904 176.094 0.315 0.000 1.059 113 V CA 2.870 65.337 62.300 0.278 0.000 1.051 113 V CB -0.642 31.276 31.823 0.159 0.000 0.658 113 V HN 0.743 nan 8.190 nan 0.000 0.455 114 D N 0.698 121.230 120.400 0.220 0.000 2.144 114 D HA -0.110 4.534 4.640 0.007 0.000 0.199 114 D C 2.238 178.653 176.300 0.191 0.000 0.984 114 D CA 1.550 55.661 54.000 0.185 0.000 0.834 114 D CB -0.653 40.224 40.800 0.128 0.000 0.955 114 D HN 0.459 nan 8.370 nan 0.000 0.465 115 G N -0.184 108.731 108.800 0.192 0.000 2.476 115 G HA2 -0.267 3.697 3.960 0.007 0.000 0.218 115 G HA3 -0.267 3.697 3.960 0.007 0.000 0.218 115 G C 1.374 176.317 174.900 0.071 0.000 1.164 115 G CA 0.567 45.727 45.100 0.100 0.000 0.768 115 G HN 0.297 nan 8.290 nan 0.000 0.560 116 W N 0.225 121.699 121.300 0.289 0.000 2.519 116 W HA 0.176 4.843 4.660 0.012 0.000 0.266 116 W C 2.325 179.061 176.519 0.362 0.000 1.253 116 W CA -0.281 57.315 57.345 0.418 0.000 1.274 116 W CB 0.048 29.930 29.460 0.702 0.000 1.114 116 W HN 0.064 nan 8.180 nan 0.000 0.596 117 I N 0.126 120.967 120.570 0.451 0.000 2.439 117 I HA -0.194 3.980 4.170 0.007 0.000 0.251 117 I C 2.216 178.412 176.117 0.131 0.000 1.139 117 I CA 1.481 62.953 61.300 0.285 0.000 1.438 117 I CB -1.525 36.616 38.000 0.234 0.000 1.085 117 I HN 0.038 nan 8.210 nan 0.000 0.427 118 E N 1.722 121.986 120.200 0.106 0.000 2.051 118 E HA -0.163 4.191 4.350 0.007 0.000 0.192 118 E C 2.280 178.889 176.600 0.014 0.000 0.991 118 E CA 1.352 57.779 56.400 0.044 0.000 0.799 118 E CB -0.364 29.356 29.700 0.033 0.000 0.748 118 E HN 0.430 nan 8.360 nan 0.000 0.449 119 L N 0.480 121.704 121.223 0.002 0.000 2.046 119 L HA -0.174 4.171 4.340 0.007 0.000 0.208 119 L C 2.768 179.551 176.870 -0.144 0.000 1.077 119 L CA 1.790 56.664 54.840 0.057 0.000 0.747 119 L CB -0.693 41.362 42.059 -0.006 0.000 0.896 119 L HN 0.211 nan 8.230 nan 0.000 0.432 120 K N 0.055 120.167 120.400 -0.480 0.000 2.044 120 K HA -0.207 4.117 4.320 0.007 0.000 0.210 120 K C 1.996 178.391 176.600 -0.341 0.000 1.049 120 K CA 2.174 57.845 56.287 -1.026 0.000 0.927 120 K CB -0.100 32.055 32.500 -0.575 0.000 0.713 120 K HN 0.232 nan 8.250 nan 0.000 0.443 121 T N 0.759 115.236 114.554 -0.128 0.000 2.746 121 T HA -0.104 4.250 4.350 0.007 0.000 0.267 121 T C 1.829 176.477 174.700 -0.086 0.000 1.039 121 T CA 1.406 63.476 62.100 -0.051 0.000 1.142 121 T CB -0.175 68.685 68.868 -0.014 0.000 0.866 121 T HN 0.344 nan 8.240 nan 0.000 0.444 122 R N 0.071 120.532 120.500 -0.066 0.000 2.091 122 R HA -0.051 4.294 4.340 0.007 0.000 0.238 122 R C 2.223 178.392 176.300 -0.219 0.000 1.136 122 R CA 1.533 57.618 56.100 -0.024 0.000 0.959 122 R CB -0.538 29.883 30.300 0.201 0.000 0.856 122 R HN 0.412 nan 8.270 nan 0.000 0.437 123 F N 0.343 119.883 119.950 -0.683 0.000 2.113 123 F HA -0.201 4.330 4.527 0.006 0.000 0.297 123 F C 1.688 177.036 175.800 -0.754 0.000 1.103 123 F CA 1.294 58.663 58.000 -1.052 0.000 1.248 123 F CB -0.452 37.858 39.000 -1.150 0.000 0.999 123 F HN -0.094 nan 8.300 nan 0.000 0.475 124 Y N 0.976 120.766 120.300 -0.850 0.000 2.242 124 Y HA -0.164 4.390 4.550 0.006 0.000 0.291 124 Y C 2.690 177.911 175.900 -1.133 0.000 1.137 124 Y CA 1.850 59.215 58.100 -1.225 0.000 1.181 124 Y CB -1.301 36.640 38.460 -0.864 0.000 0.989 124 Y HN 0.053 nan 8.280 nan 0.000 0.527 125 T N -0.210 114.083 114.554 -0.436 0.000 2.665 125 T HA -0.269 4.085 4.350 0.007 0.000 0.268 125 T C 1.924 176.396 174.700 -0.380 0.000 1.035 125 T CA 2.002 63.968 62.100 -0.225 0.000 1.151 125 T CB -0.231 68.579 68.868 -0.095 0.000 0.862 125 T HN 0.051 nan 8.240 nan 0.000 0.438 126 K N 0.761 120.906 120.400 -0.424 0.000 2.062 126 K HA 0.093 4.417 4.320 0.007 0.000 0.205 126 K C 2.045 178.376 176.600 -0.449 0.000 1.051 126 K CA 0.632 56.708 56.287 -0.352 0.000 0.941 126 K CB -0.730 31.654 32.500 -0.193 0.000 0.719 126 K HN 0.205 nan 8.250 nan 0.000 0.440 127 L N 0.002 120.748 121.223 -0.795 0.000 1.989 127 L HA -0.190 4.154 4.340 0.007 0.000 0.211 127 L C 1.766 178.358 176.870 -0.464 0.000 1.071 127 L CA 1.840 56.183 54.840 -0.829 0.000 0.749 127 L CB -0.722 40.492 42.059 -1.409 0.000 0.890 127 L HN 0.222 nan 8.230 nan 0.000 0.431 128 Y N 0.024 120.065 120.300 -0.431 0.000 2.200 128 Y HA -0.200 4.354 4.550 0.006 0.000 0.290 128 Y C 2.744 178.582 175.900 -0.104 0.000 1.137 128 Y CA 1.307 59.265 58.100 -0.237 0.000 1.163 128 Y CB -1.156 37.281 38.460 -0.038 0.000 0.988 128 Y HN 0.375 nan 8.280 nan 0.000 0.518 129 Q N -0.590 119.126 119.800 -0.139 0.000 2.030 129 Q HA -0.222 4.123 4.340 0.007 0.000 0.204 129 Q C 2.295 178.260 176.000 -0.058 0.000 0.986 129 Q CA 2.020 57.672 55.803 -0.252 0.000 0.843 129 Q CB -0.303 28.154 28.738 -0.468 0.000 0.904 129 Q HN 0.476 nan 8.270 nan 0.000 0.420 130 M N -0.475 119.093 119.600 -0.054 0.000 2.254 130 M HA -0.090 4.395 4.480 0.007 0.000 0.265 130 M C 2.254 178.578 176.300 0.040 0.000 1.066 130 M CA 1.128 56.446 55.300 0.029 0.000 1.123 130 M CB -0.147 32.453 32.600 -0.000 0.000 1.388 130 M HN 0.223 nan 8.290 nan 0.000 0.425 131 A N 0.493 123.331 122.820 0.030 0.000 1.972 131 A HA -0.160 4.164 4.320 0.007 0.000 0.219 131 A C 2.215 179.871 177.584 0.120 0.000 1.169 131 A CA 2.082 54.179 52.037 0.101 0.000 0.635 131 A CB -1.273 17.841 19.000 0.190 0.000 0.810 131 A HN 0.604 nan 8.150 nan 0.000 0.446 132 T N -2.625 111.995 114.554 0.110 0.000 3.007 132 T HA -0.087 4.267 4.350 0.007 0.000 0.270 132 T C 1.264 176.004 174.700 0.066 0.000 1.107 132 T CA 1.863 64.018 62.100 0.091 0.000 1.118 132 T CB -0.795 68.136 68.868 0.104 0.000 0.889 132 T HN 0.637 nan 8.240 nan 0.000 0.506 133 T N -1.307 113.292 114.554 0.075 0.000 3.228 133 T HA 0.514 4.868 4.350 0.007 0.000 0.278 133 T C 0.102 174.846 174.700 0.074 0.000 1.014 133 T CA -0.686 61.456 62.100 0.072 0.000 0.904 133 T CB 0.140 69.058 68.868 0.084 0.000 1.110 133 T HN 0.222 nan 8.240 nan 0.000 0.541 134 S N 0.561 116.305 115.700 0.073 0.000 2.600 134 S HA 0.612 5.086 4.470 0.007 0.000 0.300 134 S C 0.620 175.263 174.600 0.071 0.000 1.087 134 S CA -1.084 57.158 58.200 0.069 0.000 0.965 134 S CB 3.006 66.248 63.200 0.069 0.000 1.089 134 S HN 0.390 nan 8.310 nan 0.000 0.496 135 R N -0.015 120.524 120.500 0.065 0.000 2.121 135 R HA 0.286 4.630 4.340 0.007 0.000 0.206 135 R C -0.148 176.199 176.300 0.079 0.000 1.094 135 R CA 0.636 56.769 56.100 0.055 0.000 1.055 135 R CB -0.180 30.139 30.300 0.031 0.000 0.964 135 R HN 0.656 nan 8.270 nan 0.000 0.473 136 c N 1.482 120.143 118.600 0.103 0.000 2.365 136 c HA 0.580 5.154 4.570 0.007 0.000 0.351 136 c C -0.204 174.017 174.090 0.219 0.000 1.240 136 c CA -0.701 55.730 56.329 0.169 0.000 2.062 136 c CB 0.701 43.337 42.510 0.209 0.000 2.387 136 c HN 0.414 nan 8.230 nan 0.000 0.537 137 I N 2.903 123.675 120.570 0.338 0.000 2.478 137 I HA 0.457 4.631 4.170 0.007 0.000 0.287 137 I C -0.393 176.045 176.117 0.535 0.000 1.042 137 I CA -0.305 61.201 61.300 0.343 0.000 1.067 137 I CB 1.371 39.502 38.000 0.220 0.000 1.233 137 I HN 0.568 nan 8.210 nan 0.000 0.431 138 K N 6.264 126.923 120.400 0.431 0.000 2.565 138 K HA 0.403 4.728 4.320 0.007 0.000 0.249 138 K C -1.699 174.986 176.600 0.141 0.000 0.958 138 K CA -0.797 55.690 56.287 0.334 0.000 0.806 138 K CB 2.227 34.741 32.500 0.024 0.000 1.194 138 K HN 0.436 nan 8.250 nan 0.000 0.434 139 L N 7.204 128.458 121.223 0.051 0.000 2.369 139 L HA 0.366 4.710 4.340 0.007 0.000 0.279 139 L C -0.601 176.142 176.870 -0.212 0.000 1.108 139 L CA 0.089 54.731 54.840 -0.331 0.000 0.852 139 L CB 0.101 41.929 42.059 -0.384 0.000 1.169 139 L HN 0.551 nan 8.230 nan 0.000 0.452 140 I N 1.650 122.099 120.570 -0.201 0.000 2.693 140 I HA 0.510 4.685 4.170 0.007 0.000 0.303 140 I C -0.552 175.485 176.117 -0.134 0.000 1.025 140 I CA -0.947 60.268 61.300 -0.142 0.000 1.086 140 I CB 1.662 39.611 38.000 -0.086 0.000 1.268 140 I HN 0.398 nan 8.210 nan 0.000 0.440 141 Q N 4.766 124.501 119.800 -0.109 0.000 2.314 141 Q HA 0.461 4.805 4.340 0.007 0.000 0.257 141 Q C -0.673 175.287 176.000 -0.067 0.000 0.975 141 Q CA -0.342 55.407 55.803 -0.090 0.000 0.933 141 Q CB 1.794 30.487 28.738 -0.076 0.000 1.195 141 Q HN 0.619 nan 8.270 nan 0.000 0.426 142 L N 1.773 122.957 121.223 -0.065 0.000 2.436 142 L HA 0.114 4.458 4.340 0.007 0.000 0.265 142 L C 1.012 177.869 176.870 -0.022 0.000 1.168 142 L CA -0.367 54.447 54.840 -0.044 0.000 0.815 142 L CB 0.304 42.331 42.059 -0.053 0.000 1.109 142 L HN 0.359 nan 8.230 nan 0.000 0.462 143 Q N 1.244 121.036 119.800 -0.014 0.000 2.373 143 Q HA 0.268 4.612 4.340 0.007 0.000 0.255 143 Q C -0.178 175.824 176.000 0.004 0.000 0.980 143 Q CA -0.256 55.541 55.803 -0.008 0.000 0.882 143 Q CB 1.549 30.278 28.738 -0.014 0.000 1.249 143 Q HN 0.699 nan 8.270 nan 0.000 0.438 144 A N 4.725 127.549 122.820 0.007 0.000 2.520 144 A HA 0.273 4.597 4.320 0.007 0.000 0.235 144 A C -1.989 175.556 177.584 -0.066 0.000 1.065 144 A CA -0.862 51.175 52.037 0.001 0.000 0.764 144 A CB -0.630 18.379 19.000 0.015 0.000 1.002 144 A HN 0.467 nan 8.150 nan 0.000 0.502 145 P HA 0.046 nan 4.420 nan 0.000 0.264 145 P C 0.690 177.924 177.300 -0.110 0.000 1.179 145 P CA 0.285 63.281 63.100 -0.173 0.000 0.763 145 P CB 0.578 32.073 31.700 -0.343 0.000 0.806 146 S N 0.158 115.812 115.700 -0.076 0.000 2.406 146 S HA -0.046 4.428 4.470 0.007 0.000 0.228 146 S C 0.979 175.550 174.600 -0.049 0.000 1.020 146 S CA 0.974 59.142 58.200 -0.052 0.000 0.965 146 S CB -0.063 63.111 63.200 -0.043 0.000 0.798 146 S HN 0.538 nan 8.310 nan 0.000 0.488 147 S N 0.647 116.312 115.700 -0.059 0.000 2.498 147 S HA 0.679 5.153 4.470 0.007 0.000 0.317 147 S C -1.074 173.488 174.600 -0.063 0.000 1.090 147 S CA -0.683 57.488 58.200 -0.048 0.000 1.089 147 S CB 0.353 63.529 63.200 -0.039 0.000 0.997 147 S HN 0.257 nan 8.310 nan 0.000 0.470 148 L N 5.662 126.857 121.223 -0.046 0.000 2.439 148 L HA 0.499 4.844 4.340 0.007 0.000 0.270 148 L C -2.136 174.726 176.870 -0.012 0.000 0.972 148 L CA -1.687 53.130 54.840 -0.039 0.000 0.836 148 L CB 2.200 44.241 42.059 -0.031 0.000 1.255 148 L HN 0.543 nan 8.230 nan 0.000 0.404 149 P HA 0.232 nan 4.420 nan 0.000 0.275 149 P C -0.493 176.812 177.300 0.008 0.000 1.266 149 P CA -0.480 62.619 63.100 -0.001 0.000 0.793 149 P CB 0.353 32.050 31.700 -0.004 0.000 1.074 150 T N 0.825 115.382 114.554 0.004 0.000 2.905 150 T HA 0.172 4.526 4.350 0.007 0.000 0.299 150 T C 0.061 174.768 174.700 0.011 0.000 1.024 150 T CA 0.537 62.642 62.100 0.008 0.000 1.151 150 T CB -0.469 68.400 68.868 0.003 0.000 0.987 150 T HN 0.155 nan 8.240 nan 0.000 0.535 151 L N 2.833 124.068 121.223 0.021 0.000 2.422 151 L HA 0.465 4.809 4.340 0.007 0.000 0.264 151 L C -0.125 176.760 176.870 0.025 0.000 0.984 151 L CA -0.802 54.054 54.840 0.026 0.000 0.819 151 L CB 2.419 44.510 42.059 0.054 0.000 1.330 151 L HN 0.547 nan 8.230 nan 0.000 0.410 152 Q N 2.137 121.950 119.800 0.021 0.000 2.307 152 Q HA 0.652 4.996 4.340 0.007 0.000 0.262 152 Q C -0.545 175.478 176.000 0.039 0.000 0.961 152 Q CA -0.688 55.133 55.803 0.030 0.000 0.882 152 Q CB 2.101 30.857 28.738 0.030 0.000 1.264 152 Q HN 0.752 nan 8.270 nan 0.000 0.446 153 A N 2.935 125.781 122.820 0.045 0.000 2.498 153 A HA 0.457 4.781 4.320 0.007 0.000 0.239 153 A C 0.552 178.180 177.584 0.074 0.000 1.068 153 A CA 0.487 52.553 52.037 0.048 0.000 0.766 153 A CB 0.190 19.216 19.000 0.043 0.000 1.003 153 A HN 0.870 nan 8.150 nan 0.000 0.497 154 G N -0.267 108.584 108.800 0.085 0.000 2.651 154 G HA2 0.525 4.489 3.960 0.007 0.000 0.260 154 G HA3 0.525 4.489 3.960 0.007 0.000 0.260 154 G C 0.095 175.095 174.900 0.168 0.000 1.216 154 G CA 0.365 45.551 45.100 0.142 0.000 0.913 154 G HN 1.972 nan 8.290 nan 0.000 0.535 155 V N -3.448 116.621 119.914 0.258 0.000 3.130 155 V HA 0.660 4.784 4.120 0.007 0.000 0.310 155 V C -0.227 176.053 176.094 0.309 0.000 1.158 155 V CA -1.389 61.039 62.300 0.214 0.000 1.029 155 V CB 1.221 33.140 31.823 0.160 0.000 1.057 155 V HN 0.838 nan 8.190 nan 0.000 0.436 156 c N 2.027 120.679 118.600 0.086 0.000 2.452 156 c HA 0.463 5.037 4.570 0.007 0.000 0.379 156 c C 2.029 175.820 174.090 -0.499 0.000 1.275 156 c CA -0.141 56.084 56.329 -0.173 0.000 2.056 156 c CB 0.534 42.951 42.510 -0.155 0.000 2.506 156 c HN 1.079 nan 8.230 nan 0.000 0.560 157 R N 1.168 120.922 120.500 -1.243 0.000 2.117 157 R HA -0.155 4.190 4.340 0.007 0.000 0.243 157 R C 2.028 178.042 176.300 -0.477 0.000 1.143 157 R CA 2.248 57.771 56.100 -0.963 0.000 0.968 157 R CB -0.359 29.228 30.300 -1.189 0.000 0.863 157 R HN 0.971 nan 8.270 nan 0.000 0.444 158 T N -2.635 111.674 114.554 -0.408 0.000 3.113 158 T HA 0.006 4.360 4.350 0.007 0.000 0.263 158 T C 0.450 175.030 174.700 -0.200 0.000 1.143 158 T CA 0.983 62.924 62.100 -0.264 0.000 1.090 158 T CB -0.399 68.306 68.868 -0.272 0.000 0.922 158 T HN 0.529 nan 8.240 nan 0.000 0.521 159 N N -0.039 118.549 118.700 -0.186 0.000 2.778 159 N HA -0.164 4.580 4.740 0.007 0.000 0.249 159 N C -0.247 175.207 175.510 -0.094 0.000 1.069 159 N CA 0.926 53.907 53.050 -0.115 0.000 0.831 159 N CB -1.206 37.229 38.487 -0.087 0.000 1.142 159 N HN 0.568 nan 8.380 nan 0.000 0.573 160 K N 0.587 120.910 120.400 -0.129 0.000 2.118 160 K HA 0.218 4.542 4.320 0.007 0.000 0.240 160 K C 0.509 177.113 176.600 0.007 0.000 1.035 160 K CA -0.462 55.785 56.287 -0.068 0.000 0.899 160 K CB 0.316 32.703 32.500 -0.189 0.000 1.085 160 K HN -0.030 nan 8.250 nan 0.000 0.498 161 Q N 1.906 121.757 119.800 0.085 0.000 2.281 161 Q HA 0.102 4.446 4.340 0.007 0.000 0.267 161 Q C -1.040 175.021 176.000 0.102 0.000 1.053 161 Q CA -0.058 55.705 55.803 -0.066 0.000 0.905 161 Q CB 0.310 28.785 28.738 -0.438 0.000 1.195 161 Q HN 0.386 nan 8.270 nan 0.000 0.398 162 L N 7.128 128.371 121.223 0.033 0.000 2.485 162 L HA 0.285 4.629 4.340 0.007 0.000 0.275 162 L C -2.168 174.659 176.870 -0.072 0.000 1.207 162 L CA -1.052 53.814 54.840 0.043 0.000 0.855 162 L CB 0.334 42.422 42.059 0.048 0.000 1.114 162 L HN 0.626 nan 8.230 nan 0.000 0.485 163 P HA 0.020 nan 4.420 nan 0.000 0.266 163 P C -0.536 176.506 177.300 -0.430 0.000 1.195 163 P CA 0.120 62.719 63.100 -0.836 0.000 0.768 163 P CB 0.445 31.665 31.700 -0.800 0.000 0.838 164 D N 0.667 120.809 120.400 -0.431 0.000 2.323 164 D HA -0.037 4.607 4.640 0.007 0.000 0.209 164 D C 0.317 176.479 176.300 -0.230 0.000 0.973 164 D CA 1.415 55.292 54.000 -0.205 0.000 0.874 164 D CB 0.029 40.782 40.800 -0.078 0.000 0.930 164 D HN 0.337 nan 8.370 nan 0.000 0.521 165 N N 0.517 119.049 118.700 -0.280 0.000 2.430 165 N HA 0.194 4.938 4.740 0.007 0.000 0.290 165 N C -2.867 172.569 175.510 -0.123 0.000 1.063 165 N CA -1.704 51.205 53.050 -0.234 0.000 0.883 165 N CB 2.523 40.853 38.487 -0.261 0.000 1.465 165 N HN -0.282 nan 8.380 nan 0.000 0.493 166 P HA 0.183 nan 4.420 nan 0.000 0.274 166 P C -0.643 176.514 177.300 -0.239 0.000 1.246 166 P CA -0.387 62.599 63.100 -0.191 0.000 0.795 166 P CB 0.888 32.509 31.700 -0.132 0.000 1.006 167 R N 1.263 121.506 120.500 -0.429 0.000 2.442 167 R HA 0.294 4.638 4.340 0.007 0.000 0.291 167 R C -0.696 175.418 176.300 -0.310 0.000 1.069 167 R CA -0.369 55.462 56.100 -0.448 0.000 1.022 167 R CB -0.247 29.546 30.300 -0.846 0.000 0.976 167 R HN 0.396 nan 8.270 nan 0.000 0.443 168 L N 4.374 125.512 121.223 -0.143 0.000 2.325 168 L HA 0.704 5.048 4.340 0.007 0.000 0.281 168 L C -1.411 175.452 176.870 -0.013 0.000 1.004 168 L CA 0.003 54.814 54.840 -0.048 0.000 0.823 168 L CB 1.628 43.709 42.059 0.036 0.000 1.236 168 L HN 0.837 nan 8.230 nan 0.000 0.415 169 A N 4.304 127.125 122.820 0.001 0.000 2.593 169 A HA 0.858 5.183 4.320 0.007 0.000 0.290 169 A C -2.112 175.479 177.584 0.012 0.000 1.126 169 A CA -0.582 51.467 52.037 0.019 0.000 0.695 169 A CB 1.383 20.397 19.000 0.023 0.000 1.290 169 A HN 0.517 nan 8.150 nan 0.000 0.414 170 L N 0.810 122.028 121.223 -0.008 0.000 2.333 170 L HA 0.555 4.899 4.340 0.007 0.000 0.280 170 L C -0.225 176.599 176.870 -0.075 0.000 1.004 170 L CA 0.027 54.818 54.840 -0.081 0.000 0.820 170 L CB 1.257 43.277 42.059 -0.065 0.000 1.247 170 L HN 0.687 nan 8.230 nan 0.000 0.416 171 L N 1.420 122.569 121.223 -0.122 0.000 2.466 171 L HA 0.294 4.638 4.340 0.007 0.000 0.257 171 L C 1.219 178.034 176.870 -0.091 0.000 1.189 171 L CA -0.064 54.724 54.840 -0.086 0.000 0.813 171 L CB 0.730 42.733 42.059 -0.092 0.000 1.118 171 L HN 0.648 nan 8.230 nan 0.000 0.471 172 S N -0.681 114.985 115.700 -0.057 0.000 2.593 172 S HA 0.027 4.501 4.470 0.007 0.000 0.217 172 S C -0.349 174.222 174.600 -0.049 0.000 0.966 172 S CA -0.065 58.108 58.200 -0.044 0.000 0.914 172 S CB -0.575 62.611 63.200 -0.023 0.000 0.776 172 S HN 0.801 nan 8.310 nan 0.000 0.523 173 D N -0.973 119.387 120.400 -0.066 0.000 2.744 173 D HA 0.268 4.912 4.640 0.007 0.000 0.304 173 D C 0.170 176.415 176.300 -0.092 0.000 1.179 173 D CA -0.567 53.396 54.000 -0.062 0.000 1.024 173 D CB 0.195 40.971 40.800 -0.039 0.000 1.453 173 D HN -0.036 nan 8.370 nan 0.000 0.529 174 T N -2.509 112.002 114.554 -0.073 0.000 3.176 174 T HA 0.309 4.663 4.350 0.007 0.000 0.263 174 T C 0.309 174.980 174.700 -0.048 0.000 1.021 174 T CA -0.422 61.629 62.100 -0.082 0.000 0.905 174 T CB -0.666 68.166 68.868 -0.060 0.000 1.057 174 T HN 0.264 nan 8.240 nan 0.000 0.558 175 V N 3.902 123.793 119.914 -0.039 0.000 2.529 175 V HA 0.218 4.342 4.120 0.007 0.000 0.292 175 V C -2.059 174.027 176.094 -0.012 0.000 1.028 175 V CA -1.646 60.643 62.300 -0.019 0.000 1.074 175 V CB 0.324 32.138 31.823 -0.016 0.000 0.958 175 V HN 0.332 nan 8.190 nan 0.000 0.481 176 P HA 0.158 nan 4.420 nan 0.000 0.261 176 P C -0.312 177.000 177.300 0.021 0.000 1.183 176 P CA 0.499 63.612 63.100 0.021 0.000 0.761 176 P CB 0.287 32.006 31.700 0.031 0.000 0.785 177 T N 1.750 116.323 114.554 0.030 0.000 2.903 177 T HA 0.542 4.897 4.350 0.007 0.000 0.299 177 T C -0.685 174.050 174.700 0.058 0.000 1.093 177 T CA -0.516 61.603 62.100 0.031 0.000 1.002 177 T CB 1.384 70.262 68.868 0.016 0.000 1.127 177 T HN 0.079 nan 8.240 nan 0.000 0.488 178 S N 1.113 116.844 115.700 0.052 0.000 2.536 178 S HA 0.805 5.279 4.470 0.007 0.000 0.287 178 S C -0.427 174.198 174.600 0.041 0.000 1.101 178 S CA -0.821 57.422 58.200 0.072 0.000 0.950 178 S CB 1.692 64.936 63.200 0.073 0.000 1.056 178 S HN 0.772 nan 8.310 nan 0.000 0.481 179 V N 0.846 120.788 119.914 0.048 0.000 2.960 179 V HA 0.754 4.878 4.120 0.007 0.000 0.315 179 V C -1.327 174.774 176.094 0.012 0.000 1.087 179 V CA -1.044 61.250 62.300 -0.010 0.000 0.982 179 V CB 1.644 33.411 31.823 -0.094 0.000 1.039 179 V HN 0.708 nan 8.190 nan 0.000 0.437 180 Q N 2.769 122.548 119.800 -0.035 0.000 2.290 180 Q HA 0.699 5.043 4.340 0.007 0.000 0.259 180 Q C -0.775 175.214 176.000 -0.018 0.000 0.941 180 Q CA -0.128 55.641 55.803 -0.057 0.000 0.912 180 Q CB 1.711 30.398 28.738 -0.085 0.000 1.244 180 Q HN 0.819 nan 8.270 nan 0.000 0.441 181 F N -0.586 119.304 119.950 -0.101 0.000 2.507 181 F HA 0.890 5.420 4.527 0.006 0.000 0.327 181 F C -0.821 174.940 175.800 -0.065 0.000 1.068 181 F CA -1.482 56.447 58.000 -0.119 0.000 0.965 181 F CB 0.985 39.891 39.000 -0.156 0.000 1.192 181 F HN 0.161 nan 8.300 nan 0.000 0.476 182 V N 4.022 123.991 119.914 0.092 0.000 2.409 182 V HA 0.339 4.463 4.120 0.007 0.000 0.291 182 V C -0.224 175.870 176.094 -0.001 0.000 1.020 182 V CA -0.787 61.510 62.300 -0.005 0.000 0.848 182 V CB 1.405 33.210 31.823 -0.030 0.000 0.990 182 V HN 0.713 nan 8.190 nan 0.000 0.430 183 L N 8.163 129.343 121.223 -0.071 0.000 2.261 183 L HA 0.417 4.761 4.340 0.007 0.000 0.289 183 L C -2.064 174.705 176.870 -0.169 0.000 1.059 183 L CA -1.558 53.072 54.840 -0.350 0.000 0.816 183 L CB 1.376 43.063 42.059 -0.620 0.000 1.191 183 L HN 0.394 nan 8.230 nan 0.000 0.431 184 P HA 0.063 nan 4.420 nan 0.000 0.274 184 P C 0.662 178.067 177.300 0.174 0.000 1.237 184 P CA -0.277 62.862 63.100 0.066 0.000 0.793 184 P CB 1.215 32.949 31.700 0.057 0.000 0.977 185 G N 0.563 109.419 108.800 0.093 0.000 2.572 185 G HA2 0.041 4.005 3.960 0.007 0.000 0.216 185 G HA3 0.041 4.005 3.960 0.007 0.000 0.216 185 G C 0.323 175.255 174.900 0.053 0.000 1.133 185 G CA 0.507 45.656 45.100 0.081 0.000 0.791 185 G HN 0.767 nan 8.290 nan 0.000 0.538 186 S N -2.104 113.621 115.700 0.042 0.000 2.588 186 S HA 0.635 5.109 4.470 0.007 0.000 0.269 186 S C -1.143 173.457 174.600 -0.001 0.000 1.157 186 S CA -0.329 57.878 58.200 0.012 0.000 0.824 186 S CB 1.932 65.136 63.200 0.006 0.000 1.126 186 S HN 0.461 nan 8.310 nan 0.000 0.464 187 S N 0.484 116.163 115.700 -0.034 0.000 2.776 187 S HA 0.653 5.127 4.470 0.007 0.000 0.284 187 S C 0.791 175.332 174.600 -0.099 0.000 1.160 187 S CA 0.611 58.770 58.200 -0.069 0.000 1.051 187 S CB 0.215 63.356 63.200 -0.098 0.000 1.037 187 S HN 2.591 nan 8.310 nan 0.000 0.485 188 G N 4.214 112.968 108.800 -0.077 0.000 2.629 188 G HA2 -0.389 3.575 3.960 0.007 0.000 0.313 188 G HA3 -0.389 3.575 3.960 0.007 0.000 0.313 188 G C 1.029 175.909 174.900 -0.032 0.000 1.217 188 G CA 1.395 46.457 45.100 -0.065 0.000 0.994 188 G HN 1.838 nan 8.290 nan 0.000 0.549 189 T N -1.729 112.816 114.554 -0.014 0.000 3.129 189 T HA 0.399 4.753 4.350 0.007 0.000 0.251 189 T C 1.020 175.741 174.700 0.035 0.000 1.117 189 T CA 1.551 63.665 62.100 0.023 0.000 1.034 189 T CB -0.057 68.844 68.868 0.054 0.000 0.968 189 T HN 0.760 nan 8.240 nan 0.000 0.526 190 T N 4.040 118.600 114.554 0.010 0.000 2.817 190 T HA 0.486 4.841 4.350 0.007 0.000 0.293 190 T C 0.056 174.762 174.700 0.009 0.000 0.964 190 T CA -0.689 61.432 62.100 0.035 0.000 1.085 190 T CB 0.709 69.586 68.868 0.015 0.000 0.921 190 T HN 0.129 nan 8.240 nan 0.000 0.502 191 I N 2.351 122.934 120.570 0.022 0.000 2.428 191 I HA 0.184 4.358 4.170 0.007 0.000 0.289 191 I C 0.296 176.400 176.117 -0.022 0.000 1.019 191 I CA -0.802 60.503 61.300 0.008 0.000 1.351 191 I CB 0.566 38.577 38.000 0.019 0.000 1.412 191 I HN 0.715 nan 8.210 nan 0.000 0.513 192 c N 4.857 123.430 118.600 -0.045 0.000 2.176 192 c HA 0.241 4.816 4.570 0.007 0.000 0.329 192 c C 1.791 175.823 174.090 -0.098 0.000 1.113 192 c CA -0.589 55.651 56.329 -0.149 0.000 1.562 192 c CB -0.745 41.608 42.510 -0.263 0.000 2.040 192 c HN 0.896 nan 8.230 nan 0.000 0.460 193 T N -1.327 113.180 114.554 -0.078 0.000 3.067 193 T HA 0.028 4.382 4.350 0.007 0.000 0.261 193 T C 0.528 175.199 174.700 -0.048 0.000 1.110 193 T CA 0.668 62.759 62.100 -0.014 0.000 1.113 193 T CB 0.168 69.053 68.868 0.028 0.000 0.917 193 T HN 0.785 nan 8.240 nan 0.000 0.499 194 K N -0.150 120.122 120.400 -0.213 0.000 2.579 194 K HA 0.350 4.674 4.320 0.007 0.000 0.284 194 K C -1.996 174.291 176.600 -0.522 0.000 0.990 194 K CA -0.857 55.204 56.287 -0.376 0.000 0.880 194 K CB 1.300 33.356 32.500 -0.740 0.000 1.488 194 K HN 0.219 nan 8.250 nan 0.000 0.425 195 H N 0.669 119.527 119.070 -0.354 0.000 2.679 195 H HA 0.353 4.912 4.556 0.006 0.000 0.360 195 H C -1.085 174.120 175.328 -0.204 0.000 1.105 195 H CA -0.843 55.086 56.048 -0.199 0.000 1.196 195 H CB 2.595 32.271 29.762 -0.144 0.000 1.636 195 H HN 0.476 nan 8.280 nan 0.000 0.531 196 L N 4.005 125.257 121.223 0.048 0.000 2.260 196 L HA 0.384 4.728 4.340 0.007 0.000 0.289 196 L C -1.073 175.895 176.870 0.163 0.000 1.057 196 L CA -0.618 54.284 54.840 0.104 0.000 0.811 196 L CB 0.246 42.389 42.059 0.140 0.000 1.184 196 L HN 0.266 nan 8.230 nan 0.000 0.429 197 V N 6.520 126.508 119.914 0.124 0.000 2.531 197 V HA 0.503 4.627 4.120 0.007 0.000 0.301 197 V C -2.252 173.907 176.094 0.108 0.000 1.034 197 V CA -1.436 60.908 62.300 0.073 0.000 0.865 197 V CB 1.863 33.681 31.823 -0.009 0.000 0.995 197 V HN 0.671 nan 8.190 nan 0.000 0.424 198 P HA 0.365 nan 4.420 nan 0.000 0.284 198 P C -1.234 176.091 177.300 0.041 0.000 1.253 198 P CA -0.338 62.712 63.100 -0.083 0.000 0.800 198 P CB 1.121 32.745 31.700 -0.126 0.000 0.961 199 F N 4.008 123.799 119.950 -0.265 0.000 2.460 199 F HA 0.489 5.020 4.527 0.006 0.000 0.341 199 F C -1.083 174.536 175.800 -0.301 0.000 1.130 199 F CA -0.288 57.517 58.000 -0.324 0.000 0.962 199 F CB 0.664 39.388 39.000 -0.459 0.000 1.171 199 F HN 0.339 nan 8.300 nan 0.000 0.436 200 c N 4.727 122.837 118.600 -0.817 0.000 2.971 200 c HA 0.893 5.467 4.570 0.007 0.000 0.310 200 c C -1.071 172.477 174.090 -0.902 0.000 1.285 200 c CA -0.957 54.843 56.329 -0.882 0.000 1.593 200 c CB 1.319 43.373 42.510 -0.760 0.000 2.076 200 c HN 0.863 nan 8.230 nan 0.000 0.472 201 Y N -1.889 117.787 120.300 -1.039 0.000 2.741 201 Y HA 0.705 5.257 4.550 0.005 0.000 0.339 201 Y C -1.788 173.337 175.900 -1.292 0.000 1.226 201 Y CA -1.516 55.953 58.100 -1.050 0.000 1.072 201 Y CB 0.336 38.216 38.460 -0.966 0.000 1.331 201 Y HN 0.483 nan 8.280 nan 0.000 0.453 202 L N 3.945 124.231 121.223 -1.561 0.000 2.257 202 L HA 0.395 4.739 4.340 0.007 0.000 0.290 202 L C -0.218 176.039 176.870 -1.023 0.000 1.044 202 L CA -0.686 53.389 54.840 -1.275 0.000 0.810 202 L CB 0.775 41.996 42.059 -1.396 0.000 1.193 202 L HN 0.816 nan 8.230 nan 0.000 0.425 203 N N 2.039 120.387 118.700 -0.588 0.000 2.431 203 N HA 0.132 4.877 4.740 0.007 0.000 0.289 203 N C -0.246 175.258 175.510 -0.009 0.000 1.277 203 N CA -0.474 52.368 53.050 -0.345 0.000 0.972 203 N CB 0.125 38.362 38.487 -0.416 0.000 1.143 203 N HN 0.624 nan 8.380 nan 0.000 0.578 204 H N -1.881 117.287 119.070 0.165 0.000 2.929 204 H HA 0.072 4.631 4.556 0.005 0.000 0.341 204 H C 0.728 176.148 175.328 0.154 0.000 1.258 204 H CA 0.922 57.041 56.048 0.118 0.000 1.185 204 H CB -1.628 28.141 29.762 0.012 0.000 1.553 204 H HN 1.176 nan 8.280 nan 0.000 0.438 205 G N -1.517 107.442 108.800 0.265 0.000 2.660 205 G HA2 -0.146 3.818 3.960 0.007 0.000 0.247 205 G HA3 -0.146 3.818 3.960 0.007 0.000 0.247 205 G C 0.475 175.512 174.900 0.229 0.000 1.328 205 G CA -0.466 44.753 45.100 0.197 0.000 0.884 205 G HN 1.188 nan 8.290 nan 0.000 0.531 206 c N -1.476 117.234 118.600 0.183 0.000 2.700 206 c HA 0.732 5.306 4.570 0.007 0.000 0.397 206 c C 0.512 174.782 174.090 0.300 0.000 1.301 206 c CA -0.584 55.865 56.329 0.199 0.000 2.219 206 c CB 0.169 42.768 42.510 0.149 0.000 2.699 206 c HN 1.245 nan 8.230 nan 0.000 0.669 207 F N 1.051 121.069 119.950 0.113 0.000 2.427 207 F HA 0.419 4.949 4.527 0.006 0.000 0.348 207 F C 0.400 176.325 175.800 0.208 0.000 1.125 207 F CA -0.169 57.858 58.000 0.045 0.000 0.989 207 F CB 1.281 40.112 39.000 -0.282 0.000 1.165 207 F HN 0.789 nan 8.300 nan 0.000 0.442 208 T N 4.592 119.156 114.554 0.018 0.000 2.738 208 T HA 0.363 4.717 4.350 0.007 0.000 0.293 208 T C -0.178 174.649 174.700 0.212 0.000 0.913 208 T CA 0.191 62.354 62.100 0.105 0.000 1.103 208 T CB 0.558 69.436 68.868 0.016 0.000 0.880 208 T HN 0.703 nan 8.240 nan 0.000 0.526 209 T N 1.492 116.227 114.554 0.303 0.000 2.886 209 T HA 0.512 4.866 4.350 0.007 0.000 0.330 209 T C 0.591 175.379 174.700 0.146 0.000 1.488 209 T CA 0.349 62.616 62.100 0.278 0.000 1.054 209 T CB 0.930 70.067 68.868 0.448 0.000 1.348 209 T HN 0.975 nan 8.240 nan 0.000 0.489 210 G N 1.129 109.989 108.800 0.100 0.000 2.305 210 G HA2 0.138 4.102 3.960 0.007 0.000 0.287 210 G HA3 0.138 4.102 3.960 0.007 0.000 0.287 210 G C 1.355 176.283 174.900 0.046 0.000 1.036 210 G CA 1.306 46.436 45.100 0.050 0.000 0.887 210 G HN 2.263 nan 8.290 nan 0.000 0.505 211 G N -2.445 106.391 108.800 0.060 0.000 2.176 211 G HA2 0.208 4.172 3.960 0.007 0.000 0.253 211 G HA3 0.208 4.172 3.960 0.007 0.000 0.253 211 G C 0.613 175.545 174.900 0.053 0.000 0.979 211 G CA 1.370 46.500 45.100 0.050 0.000 0.641 211 G HN 2.741 nan 8.290 nan 0.000 0.530 212 S N -2.322 113.420 115.700 0.070 0.000 2.643 212 S HA 0.539 5.013 4.470 0.007 0.000 0.270 212 S C -0.408 174.260 174.600 0.112 0.000 1.166 212 S CA -0.137 58.109 58.200 0.077 0.000 0.815 212 S CB 1.575 64.813 63.200 0.064 0.000 1.139 212 S HN 1.378 nan 8.310 nan 0.000 0.472 213 c N 2.809 121.474 118.600 0.107 0.000 2.252 213 c HA 0.546 5.120 4.570 0.007 0.000 0.342 213 c C -0.078 174.109 174.090 0.162 0.000 1.110 213 c CA -0.554 55.858 56.329 0.139 0.000 1.581 213 c CB -2.478 40.095 42.510 0.105 0.000 2.087 213 c HN 0.635 nan 8.230 nan 0.000 0.500 214 L N 8.116 129.482 121.223 0.239 0.000 2.326 214 L HA 0.375 4.719 4.340 0.007 0.000 0.278 214 L C -1.902 175.124 176.870 0.260 0.000 1.092 214 L CA -1.684 53.295 54.840 0.233 0.000 0.810 214 L CB 0.937 43.133 42.059 0.230 0.000 1.153 214 L HN 0.353 nan 8.230 nan 0.000 0.439 215 P HA -0.072 nan 4.420 nan 0.000 0.266 215 P C -0.967 176.364 177.300 0.051 0.000 1.195 215 P CA 0.266 63.346 63.100 -0.033 0.000 0.768 215 P CB 0.227 31.840 31.700 -0.145 0.000 0.838 216 F N 3.366 123.203 119.950 -0.188 0.000 2.313 216 F HA 0.567 5.098 4.527 0.007 0.000 0.369 216 F C 0.379 176.070 175.800 -0.180 0.000 1.109 216 F CA 0.126 58.019 58.000 -0.178 0.000 1.132 216 F CB 0.521 39.324 39.000 -0.328 0.000 1.291 216 F HN 0.292 nan 8.300 nan 0.000 0.496 217 G N 5.915 114.680 108.800 -0.058 0.000 2.753 217 G HA2 0.541 4.505 3.960 0.007 0.000 0.282 217 G HA3 0.541 4.505 3.960 0.007 0.000 0.282 217 G C -1.801 173.181 174.900 0.137 0.000 1.512 217 G CA -0.622 44.543 45.100 0.108 0.000 1.076 217 G HN 0.736 nan 8.290 nan 0.000 0.545 218 V N -0.080 119.972 119.914 0.230 0.000 3.040 218 V HA 0.995 5.119 4.120 0.007 0.000 0.312 218 V C -0.219 176.087 176.094 0.353 0.000 1.115 218 V CA -0.801 61.641 62.300 0.237 0.000 0.998 218 V CB 1.632 33.554 31.823 0.165 0.000 1.042 218 V HN 1.419 nan 8.190 nan 0.000 0.433 219 S N 1.293 117.206 115.700 0.355 0.000 2.547 219 S HA 0.760 5.234 4.470 0.007 0.000 0.270 219 S C -1.902 172.969 174.600 0.452 0.000 1.150 219 S CA -0.720 57.621 58.200 0.235 0.000 0.850 219 S CB 1.619 64.831 63.200 0.019 0.000 1.118 219 S HN 0.904 nan 8.310 nan 0.000 0.461 220 Y N 0.596 121.017 120.300 0.201 0.000 2.331 220 Y HA 0.757 5.312 4.550 0.009 0.000 0.338 220 Y C -0.118 175.991 175.900 0.348 0.000 0.992 220 Y CA -1.618 56.697 58.100 0.358 0.000 1.121 220 Y CB 1.475 40.195 38.460 0.433 0.000 1.184 220 Y HN 0.673 nan 8.280 nan 0.000 0.469 221 V N 2.549 122.783 119.914 0.534 0.000 2.808 221 V HA 0.758 4.882 4.120 0.007 0.000 0.308 221 V C -0.431 175.883 176.094 0.366 0.000 1.099 221 V CA -0.916 61.663 62.300 0.465 0.000 0.920 221 V CB 1.886 33.915 31.823 0.344 0.000 1.014 221 V HN 0.801 nan 8.190 nan 0.000 0.425 222 S N 0.770 116.668 115.700 0.330 0.000 2.806 222 S HA 0.486 4.961 4.470 0.007 0.000 0.306 222 S C 0.237 174.894 174.600 0.094 0.000 1.167 222 S CA -0.581 57.653 58.200 0.056 0.000 0.847 222 S CB 1.838 64.894 63.200 -0.240 0.000 1.216 222 S HN 0.529 nan 8.310 nan 0.000 0.532 223 D N 1.574 121.981 120.400 0.011 0.000 2.190 223 D HA -0.051 4.594 4.640 0.007 0.000 0.200 223 D C 1.511 177.851 176.300 0.067 0.000 0.992 223 D CA 2.009 56.025 54.000 0.026 0.000 0.854 223 D CB -0.273 40.520 40.800 -0.011 0.000 0.936 223 D HN 0.639 nan 8.370 nan 0.000 0.462 224 S N -1.557 114.205 115.700 0.103 0.000 2.663 224 S HA 0.270 4.744 4.470 0.007 0.000 0.243 224 S C -0.050 174.729 174.600 0.298 0.000 1.009 224 S CA -0.822 57.469 58.200 0.152 0.000 0.988 224 S CB 0.076 63.347 63.200 0.119 0.000 0.896 224 S HN 0.103 nan 8.310 nan 0.000 0.502 225 F N 1.033 121.079 119.950 0.159 0.000 2.615 225 F HA 0.629 5.162 4.527 0.011 0.000 0.312 225 F C -1.982 173.992 175.800 0.290 0.000 1.119 225 F CA -1.033 57.114 58.000 0.245 0.000 0.979 225 F CB 1.437 40.662 39.000 0.376 0.000 1.266 225 F HN 0.168 nan 8.300 nan 0.000 0.444 226 Y N 6.331 126.346 120.300 -0.474 0.000 2.396 226 Y HA 0.577 5.129 4.550 0.004 0.000 0.332 226 Y C -2.275 173.309 175.900 -0.526 0.000 1.034 226 Y CA -1.061 56.859 58.100 -0.300 0.000 1.057 226 Y CB 1.422 39.782 38.460 -0.168 0.000 1.220 226 Y HN 0.617 nan 8.280 nan 0.000 0.440 227 Y N 4.332 123.972 120.300 -1.100 0.000 2.396 227 Y HA 0.727 5.281 4.550 0.007 0.000 0.332 227 Y C -0.510 174.604 175.900 -1.310 0.000 1.034 227 Y CA -0.474 57.021 58.100 -1.009 0.000 1.057 227 Y CB 2.095 40.126 38.460 -0.715 0.000 1.220 227 Y HN 0.835 nan 8.280 nan 0.000 0.440 228 G N 2.857 110.952 108.800 -1.176 0.000 2.684 228 G HA2 0.458 4.422 3.960 0.007 0.000 0.290 228 G HA3 0.458 4.422 3.960 0.007 0.000 0.290 228 G C -2.770 172.034 174.900 -0.160 0.000 1.425 228 G CA -0.793 43.977 45.100 -0.550 0.000 0.822 228 G HN 0.536 nan 8.290 nan 0.000 0.482 229 Y N -0.025 120.263 120.300 -0.021 0.000 2.470 229 Y HA 0.721 5.273 4.550 0.004 0.000 0.341 229 Y C -2.081 173.829 175.900 0.017 0.000 1.021 229 Y CA -1.373 56.619 58.100 -0.180 0.000 1.025 229 Y CB 2.320 40.341 38.460 -0.731 0.000 1.266 229 Y HN 0.733 nan 8.280 nan 0.000 0.448 230 Y N 5.313 125.113 120.300 -0.835 0.000 2.433 230 Y HA 0.546 5.099 4.550 0.004 0.000 0.337 230 Y C -1.951 173.537 175.900 -0.688 0.000 1.026 230 Y CA -0.674 57.110 58.100 -0.528 0.000 1.037 230 Y CB 1.490 39.819 38.460 -0.220 0.000 1.245 230 Y HN 0.731 nan 8.280 nan 0.000 0.443 231 D N 3.992 123.871 120.400 -0.869 0.000 2.891 231 D HA 0.497 5.141 4.640 0.007 0.000 0.224 231 D C -0.918 175.151 176.300 -0.385 0.000 1.321 231 D CA 0.050 53.786 54.000 -0.439 0.000 0.929 231 D CB 2.004 42.678 40.800 -0.209 0.000 1.551 231 D HN 0.679 nan 8.370 nan 0.000 0.574 232 A N 2.394 125.102 122.820 -0.187 0.000 2.470 232 A HA 0.253 4.577 4.320 0.007 0.000 0.251 232 A C 0.685 178.297 177.584 0.047 0.000 1.245 232 A CA 0.048 52.057 52.037 -0.047 0.000 0.932 232 A CB -0.068 18.995 19.000 0.105 0.000 1.037 232 A HN 0.461 nan 8.150 nan 0.000 0.522 233 T N -0.197 114.387 114.554 0.050 0.000 2.884 233 T HA 0.478 4.833 4.350 0.007 0.000 0.298 233 T C -2.416 172.325 174.700 0.069 0.000 0.998 233 T CA -1.457 60.681 62.100 0.063 0.000 1.124 233 T CB 0.884 69.787 68.868 0.060 0.000 0.931 233 T HN -0.008 nan 8.240 nan 0.000 0.531 240 E N 2.990 123.151 120.200 -0.066 0.000 2.152 240 E HA 0.505 4.859 4.350 0.007 0.000 0.285 240 E C -0.577 175.897 176.600 -0.210 0.000 1.043 240 E CA -0.347 55.967 56.400 -0.143 0.000 0.839 240 E CB 0.739 30.378 29.700 -0.102 0.000 1.069 240 E HN 0.572 nan 8.360 nan 0.000 0.399 241 S N 4.326 119.817 115.700 -0.347 0.000 2.503 241 S HA 0.460 4.934 4.470 0.007 0.000 0.301 241 S C -1.272 173.028 174.600 -0.500 0.000 1.087 241 S CA -0.686 57.368 58.200 -0.243 0.000 1.042 241 S CB 0.782 63.911 63.200 -0.119 0.000 1.043 241 S HN 0.557 nan 8.310 nan 0.000 0.489 242 H N 2.027 121.227 119.070 0.216 0.000 2.974 242 H HA 0.384 4.944 4.556 0.006 0.000 0.366 242 H C -1.615 173.830 175.328 0.195 0.000 1.155 242 H CA -0.729 55.395 56.048 0.127 0.000 1.186 242 H CB 1.646 31.320 29.762 -0.147 0.000 1.799 242 H HN 0.560 nan 8.280 nan 0.000 0.541 243 D N 1.103 121.607 120.400 0.174 0.000 2.185 243 D HA 0.107 4.751 4.640 0.007 0.000 0.247 243 D C -0.434 175.812 176.300 -0.091 0.000 1.027 243 D CA -0.406 53.658 54.000 0.106 0.000 0.861 243 D CB 1.603 42.411 40.800 0.014 0.000 1.202 243 D HN 0.392 nan 8.370 nan 0.000 0.453 244 Y N 1.813 122.067 120.300 -0.076 0.000 2.486 244 Y HA 0.332 4.886 4.550 0.008 0.000 0.348 244 Y C -0.670 174.947 175.900 -0.471 0.000 1.000 244 Y CA 0.016 57.973 58.100 -0.239 0.000 1.253 244 Y CB 0.375 38.902 38.460 0.111 0.000 1.140 244 Y HN 0.038 nan 8.280 nan 0.000 0.526 245 V N 5.659 125.090 119.914 -0.805 0.000 2.680 245 V HA 0.458 4.582 4.120 0.007 0.000 0.309 245 V C -0.641 174.888 176.094 -0.941 0.000 1.052 245 V CA -0.920 60.882 62.300 -0.830 0.000 0.908 245 V CB 1.514 32.736 31.823 -1.001 0.000 1.001 245 V HN 0.858 nan 8.190 nan 0.000 0.431 246 c N 2.331 120.577 118.600 -0.590 0.000 2.634 246 c HA 0.667 5.241 4.570 0.007 0.000 0.313 246 c C -0.803 173.050 174.090 -0.394 0.000 1.198 246 c CA -0.893 55.116 56.329 -0.534 0.000 1.605 246 c CB 1.792 44.007 42.510 -0.492 0.000 2.196 246 c HN 0.853 nan 8.230 nan 0.000 0.486 247 D N 0.116 120.304 120.400 -0.353 0.000 2.342 247 D HA 0.405 5.049 4.640 0.007 0.000 0.243 247 D C -1.454 174.523 176.300 -0.539 0.000 1.019 247 D CA -0.158 53.686 54.000 -0.260 0.000 0.864 247 D CB 1.636 42.416 40.800 -0.033 0.000 1.315 247 D HN 0.512 nan 8.370 nan 0.000 0.468 248 Y N 0.770 121.080 120.300 0.015 0.000 2.356 248 Y HA 0.378 4.931 4.550 0.006 0.000 0.334 248 Y C 0.157 176.051 175.900 -0.010 0.000 0.958 248 Y CA -0.648 57.475 58.100 0.038 0.000 1.196 248 Y CB 1.162 39.674 38.460 0.088 0.000 1.137 248 Y HN 0.022 nan 8.280 nan 0.000 0.485 249 L N 3.969 125.236 121.223 0.073 0.000 2.325 249 L HA 0.415 4.759 4.340 0.007 0.000 0.278 249 L C -0.536 176.424 176.870 0.149 0.000 1.023 249 L CA -0.918 53.959 54.840 0.061 0.000 0.811 249 L CB 1.634 43.703 42.059 0.017 0.000 1.249 249 L HN 0.560 nan 8.230 nan 0.000 0.431 250 F N 4.230 124.218 119.950 0.063 0.000 2.444 250 F HA 0.411 4.943 4.527 0.008 0.000 0.360 250 F C -0.191 175.653 175.800 0.074 0.000 1.106 250 F CA -0.157 57.886 58.000 0.072 0.000 1.170 250 F CB 0.381 39.424 39.000 0.072 0.000 1.113 250 F HN 0.361 nan 8.300 nan 0.000 0.521 251 M N 5.618 125.175 119.600 -0.071 0.000 2.326 251 M HA 0.295 4.779 4.480 0.007 0.000 0.306 251 M C -0.591 175.694 176.300 -0.024 0.000 1.054 251 M CA -0.687 54.552 55.300 -0.102 0.000 0.922 251 M CB 2.367 34.702 32.600 -0.441 0.000 1.632 251 M HN 0.529 nan 8.290 nan 0.000 0.436 252 E N 3.655 123.964 120.200 0.182 0.000 2.390 252 E HA 0.246 4.600 4.350 0.007 0.000 0.261 252 E C -2.203 174.539 176.600 0.237 0.000 1.076 252 E CA -1.615 54.917 56.400 0.219 0.000 0.905 252 E CB 0.310 30.164 29.700 0.256 0.000 0.984 252 E HN 0.288 nan 8.360 nan 0.000 0.427 253 P HA 0.037 nan 4.420 nan 0.000 0.267 253 P C -0.078 177.278 177.300 0.093 0.000 1.201 253 P CA 0.273 63.486 63.100 0.187 0.000 0.775 253 P CB 0.647 32.448 31.700 0.168 0.000 0.854 254 G N 0.237 109.052 108.800 0.026 0.000 2.368 254 G HA2 0.203 4.167 3.960 0.007 0.000 0.302 254 G HA3 0.203 4.167 3.960 0.007 0.000 0.302 254 G C -1.518 173.260 174.900 -0.205 0.000 1.329 254 G CA -0.708 44.307 45.100 -0.143 0.000 0.935 254 G HN 0.488 nan 8.290 nan 0.000 0.590 255 T N 0.789 115.125 114.554 -0.364 0.000 2.795 255 T HA 0.688 5.042 4.350 0.007 0.000 0.282 255 T C -1.017 173.307 174.700 -0.627 0.000 0.980 255 T CA 0.173 62.061 62.100 -0.354 0.000 1.012 255 T CB 0.776 69.504 68.868 -0.234 0.000 0.936 255 T HN 0.399 nan 8.240 nan 0.000 0.457 256 Y N 1.278 121.184 120.300 -0.655 0.000 2.570 256 Y HA 0.445 4.998 4.550 0.006 0.000 0.345 256 Y C 0.514 176.060 175.900 -0.590 0.000 1.014 256 Y CA -1.388 56.290 58.100 -0.702 0.000 1.063 256 Y CB 1.492 39.254 38.460 -1.163 0.000 1.272 256 Y HN 0.429 nan 8.280 nan 0.000 0.477 257 N N 1.151 119.800 118.700 -0.085 0.000 2.455 257 N HA 0.462 5.206 4.740 0.007 0.000 0.280 257 N C -0.901 174.781 175.510 0.286 0.000 1.055 257 N CA -0.353 52.734 53.050 0.061 0.000 0.961 257 N CB 1.588 40.139 38.487 0.108 0.000 1.121 257 N HN 0.718 nan 8.380 nan 0.000 0.476 258 A N 1.786 124.855 122.820 0.416 0.000 2.316 258 A HA 0.465 4.789 4.320 0.007 0.000 0.311 258 A C 0.022 177.810 177.584 0.339 0.000 1.339 258 A CA -0.369 51.989 52.037 0.535 0.000 0.960 258 A CB 0.020 19.321 19.000 0.502 0.000 1.152 258 A HN 0.495 nan 8.150 nan 0.000 0.547 259 S N 0.837 116.736 115.700 0.331 0.000 2.593 259 S HA 0.787 5.261 4.470 0.007 0.000 0.297 259 S C 0.088 174.810 174.600 0.203 0.000 1.112 259 S CA -0.453 57.883 58.200 0.226 0.000 1.043 259 S CB 1.688 65.016 63.200 0.212 0.000 1.054 259 S HN 0.872 nan 8.310 nan 0.000 0.516 260 T N -0.301 114.337 114.554 0.140 0.000 2.916 260 T HA 0.355 4.709 4.350 0.007 0.000 0.305 260 T C 0.787 175.541 174.700 0.090 0.000 1.119 260 T CA -0.595 61.566 62.100 0.102 0.000 1.008 260 T CB 1.154 70.047 68.868 0.042 0.000 1.129 260 T HN 0.498 nan 8.240 nan 0.000 0.480 261 V N 0.917 120.896 119.914 0.108 0.000 3.380 261 V HA 0.610 4.734 4.120 0.007 0.000 0.268 261 V C 0.952 177.079 176.094 0.054 0.000 1.168 261 V CA 0.962 63.333 62.300 0.117 0.000 1.156 261 V CB -1.152 30.814 31.823 0.237 0.000 0.785 261 V HN 1.438 nan 8.190 nan 0.000 0.487 262 G N -0.437 108.361 108.800 -0.004 0.000 2.326 262 G HA2 0.388 4.352 3.960 0.007 0.000 0.478 262 G HA3 0.388 4.352 3.960 0.007 0.000 0.478 262 G C -0.290 174.479 174.900 -0.219 0.000 1.551 262 G CA 0.277 45.331 45.100 -0.076 0.000 0.946 262 G HN 0.704 nan 8.290 nan 0.000 0.671 263 K N -0.779 119.439 120.400 -0.303 0.000 8.679 263 K HA -0.241 4.083 4.320 0.007 0.000 0.496 263 K C 0.231 176.441 176.600 -0.649 0.000 0.364 263 K CA 2.670 58.617 56.287 -0.568 0.000 1.960 263 K CB -1.971 29.971 32.500 -0.930 0.000 0.676 263 K HN 1.097 nan 8.250 nan 0.000 0.974 264 F N 1.323 121.088 119.950 -0.309 0.000 2.410 264 F HA 0.538 5.070 4.527 0.008 0.000 0.348 264 F C 0.326 175.957 175.800 -0.282 0.000 1.106 264 F CA -0.808 56.934 58.000 -0.429 0.000 1.163 264 F CB 1.116 39.517 39.000 -0.997 0.000 1.129 264 F HN 0.114 nan 8.300 nan 0.000 0.516 265 L N 4.256 125.473 121.223 -0.009 0.000 2.381 265 L HA 0.749 5.093 4.340 0.007 0.000 0.274 265 L C -1.295 175.615 176.870 0.067 0.000 0.988 265 L CA -0.581 54.296 54.840 0.061 0.000 0.824 265 L CB 1.855 43.979 42.059 0.108 0.000 1.263 265 L HN 0.390 nan 8.230 nan 0.000 0.410 266 V N 5.972 125.954 119.914 0.113 0.000 2.483 266 V HA 0.586 4.710 4.120 0.007 0.000 0.297 266 V C -1.231 175.005 176.094 0.237 0.000 1.027 266 V CA -0.539 61.794 62.300 0.055 0.000 0.855 266 V CB 1.386 33.190 31.823 -0.032 0.000 0.995 266 V HN 0.713 nan 8.190 nan 0.000 0.424 267 Y N 4.372 124.672 120.300 0.001 0.000 2.544 267 Y HA 0.874 5.428 4.550 0.006 0.000 0.342 267 Y C -3.156 172.517 175.900 -0.378 0.000 1.062 267 Y CA -3.260 54.701 58.100 -0.232 0.000 1.023 267 Y CB 1.948 40.277 38.460 -0.219 0.000 1.308 267 Y HN 0.417 nan 8.280 nan 0.000 0.457 268 P HA 0.164 nan 4.420 nan 0.000 0.275 268 P C 0.282 177.428 177.300 -0.257 0.000 1.227 268 P CA -0.085 62.752 63.100 -0.439 0.000 0.781 268 P CB 1.839 33.181 31.700 -0.597 0.000 0.906 269 T N -1.100 113.327 114.554 -0.212 0.000 2.975 269 T HA 0.271 4.625 4.350 0.007 0.000 0.257 269 T C 0.412 175.032 174.700 -0.134 0.000 1.003 269 T CA 0.115 62.141 62.100 -0.124 0.000 0.932 269 T CB 0.146 68.938 68.868 -0.126 0.000 1.087 269 T HN 0.325 nan 8.240 nan 0.000 0.512 270 K N 1.129 121.425 120.400 -0.174 0.000 2.512 270 K HA 0.709 5.034 4.320 0.007 0.000 0.263 270 K C -1.271 175.223 176.600 -0.178 0.000 0.966 270 K CA -0.819 55.360 56.287 -0.180 0.000 0.851 270 K CB 2.421 34.792 32.500 -0.215 0.000 1.395 270 K HN 0.248 nan 8.250 nan 0.000 0.440 271 S N -0.057 115.545 115.700 -0.164 0.000 2.570 271 S HA 0.422 4.896 4.470 0.007 0.000 0.270 271 S C -1.591 172.912 174.600 -0.163 0.000 1.149 271 S CA -0.905 57.245 58.200 -0.082 0.000 0.837 271 S CB 0.472 63.712 63.200 0.068 0.000 1.124 271 S HN 0.495 nan 8.310 nan 0.000 0.465 272 Y N 1.092 121.423 120.300 0.052 0.000 2.504 272 Y HA 0.387 4.941 4.550 0.007 0.000 0.351 272 Y C 1.085 176.959 175.900 -0.043 0.000 0.988 272 Y CA -0.423 57.695 58.100 0.030 0.000 1.239 272 Y CB 0.574 39.053 38.460 0.031 0.000 1.128 272 Y HN 0.913 nan 8.280 nan 0.000 0.525 273 c N 7.267 125.880 118.600 0.022 0.000 2.576 273 c HA 0.585 5.159 4.570 0.007 0.000 0.401 273 c C -0.229 173.807 174.090 -0.090 0.000 1.314 273 c CA -0.710 55.484 56.329 -0.224 0.000 1.855 273 c CB -1.602 40.809 42.510 -0.165 0.000 2.537 273 c HN 0.838 nan 8.230 nan 0.000 0.578 274 M N 5.591 125.084 119.600 -0.177 0.000 2.591 274 M HA 0.422 4.906 4.480 0.007 0.000 0.306 274 M C -0.606 175.651 176.300 -0.072 0.000 1.190 274 M CA -0.492 54.772 55.300 -0.060 0.000 0.889 274 M CB 2.102 34.673 32.600 -0.048 0.000 1.728 274 M HN 0.803 nan 8.290 nan 0.000 0.458 275 D N 0.407 120.807 120.400 0.000 0.000 2.539 275 D HA 0.536 5.181 4.640 0.007 0.000 0.276 275 D C -0.750 175.568 176.300 0.031 0.000 1.206 275 D CA -0.366 53.641 54.000 0.012 0.000 1.081 275 D CB 0.565 41.386 40.800 0.035 0.000 1.142 275 D HN 0.436 nan 8.370 nan 0.000 0.595 276 T N -0.366 114.214 114.554 0.043 0.000 2.863 276 T HA 0.577 4.931 4.350 0.007 0.000 0.285 276 T C -0.169 174.562 174.700 0.052 0.000 1.009 276 T CA -0.797 61.337 62.100 0.057 0.000 0.989 276 T CB 1.006 69.914 68.868 0.068 0.000 1.004 276 T HN 0.516 nan 8.240 nan 0.000 0.455 277 M N 1.424 121.055 119.600 0.053 0.000 2.662 277 M HA 0.637 5.121 4.480 0.007 0.000 0.310 277 M C -0.431 175.897 176.300 0.046 0.000 1.204 277 M CA -0.903 54.425 55.300 0.046 0.000 0.891 277 M CB 1.633 34.257 32.600 0.041 0.000 1.732 277 M HN 0.135 nan 8.290 nan 0.000 0.467 278 N N 2.736 121.461 118.700 0.043 0.000 2.378 278 N HA 0.340 5.084 4.740 0.007 0.000 0.243 278 N C -0.754 174.779 175.510 0.037 0.000 1.137 278 N CA 0.110 53.185 53.050 0.041 0.000 0.862 278 N CB -0.083 38.428 38.487 0.040 0.000 1.116 278 N HN 0.739 nan 8.380 nan 0.000 0.499 279 I N -3.432 117.158 120.570 0.034 0.000 2.865 279 I HA 0.494 4.668 4.170 0.007 0.000 0.302 279 I C -0.888 175.241 176.117 0.020 0.000 1.140 279 I CA -0.793 60.523 61.300 0.026 0.000 1.021 279 I CB 2.328 40.341 38.000 0.022 0.000 1.233 279 I HN -0.342 nan 8.210 nan 0.000 0.427 280 T N 3.958 118.521 114.554 0.015 0.000 2.788 280 T HA 0.531 4.885 4.350 0.007 0.000 0.296 280 T C -0.416 174.268 174.700 -0.026 0.000 1.009 280 T CA -0.380 61.729 62.100 0.014 0.000 0.949 280 T CB 1.201 70.090 68.868 0.034 0.000 0.946 280 T HN 0.399 nan 8.240 nan 0.000 0.453 281 V N 6.845 126.718 119.914 -0.068 0.000 2.378 281 V HA 0.375 4.500 4.120 0.007 0.000 0.288 281 V C -2.281 173.728 176.094 -0.140 0.000 1.016 281 V CA -2.390 59.778 62.300 -0.220 0.000 0.840 281 V CB 1.498 33.125 31.823 -0.328 0.000 0.994 281 V HN 0.612 nan 8.190 nan 0.000 0.431 282 P HA 0.115 nan 4.420 nan 0.000 0.266 282 P C -0.065 177.273 177.300 0.063 0.000 1.195 282 P CA 0.241 63.362 63.100 0.036 0.000 0.768 282 P CB 0.650 32.414 31.700 0.107 0.000 0.838 283 V N 1.146 121.127 119.914 0.112 0.000 3.295 283 V HA 0.413 4.537 4.120 0.007 0.000 0.308 283 V C -0.144 176.032 176.094 0.136 0.000 1.068 283 V CA -0.438 61.976 62.300 0.189 0.000 1.062 283 V CB 0.353 32.357 31.823 0.302 0.000 1.162 283 V HN 0.413 nan 8.190 nan 0.000 0.456 284 Q N 0.644 120.585 119.800 0.237 0.000 2.337 284 Q HA 0.777 5.122 4.340 0.007 0.000 0.270 284 Q C -0.849 175.306 176.000 0.259 0.000 1.043 284 Q CA -0.562 55.374 55.803 0.221 0.000 0.794 284 Q CB 2.153 31.106 28.738 0.359 0.000 1.281 284 Q HN 1.199 nan 8.270 nan 0.000 0.446 285 A N 2.059 124.966 122.820 0.144 0.000 2.374 285 A HA 0.695 5.019 4.320 0.007 0.000 0.305 285 A C -0.919 176.857 177.584 0.320 0.000 1.053 285 A CA -0.545 51.637 52.037 0.241 0.000 0.726 285 A CB 1.330 20.320 19.000 -0.017 0.000 1.229 285 A HN 0.470 nan 8.150 nan 0.000 0.431 286 V N 2.318 122.450 119.914 0.362 0.000 2.481 286 V HA 0.315 4.439 4.120 0.007 0.000 0.286 286 V C 0.466 176.789 176.094 0.381 0.000 1.042 286 V CA -0.611 61.837 62.300 0.247 0.000 0.928 286 V CB 1.490 33.342 31.823 0.047 0.000 0.986 286 V HN 1.022 nan 8.190 nan 0.000 0.462 287 Q N 2.988 122.932 119.800 0.241 0.000 2.269 287 Q HA 0.036 4.380 4.340 0.007 0.000 0.300 287 Q C -0.022 176.213 176.000 0.391 0.000 1.070 287 Q CA 0.891 56.909 55.803 0.358 0.000 0.957 287 Q CB 0.651 29.535 28.738 0.244 0.000 1.131 287 Q HN 0.839 nan 8.270 nan 0.000 0.377 288 S N 6.074 121.932 115.700 0.263 0.000 2.601 288 S HA 0.648 5.122 4.470 0.007 0.000 0.312 288 S C -0.645 173.923 174.600 -0.052 0.000 1.107 288 S CA -0.785 57.463 58.200 0.079 0.000 1.129 288 S CB -0.549 62.606 63.200 -0.076 0.000 0.982 288 S HN 0.594 nan 8.310 nan 0.000 0.469 289 I N 0.547 121.089 120.570 -0.048 0.000 3.264 289 I HA 0.769 4.943 4.170 0.007 0.000 0.315 289 I C -1.167 174.802 176.117 -0.246 0.000 1.154 289 I CA -1.675 59.565 61.300 -0.099 0.000 0.962 289 I CB 1.404 39.477 38.000 0.121 0.000 1.265 289 I HN 0.510 nan 8.210 nan 0.000 0.463 290 W N 1.561 122.838 121.300 -0.037 0.000 2.359 290 W HA 0.541 5.205 4.660 0.007 0.000 0.344 290 W C 0.881 177.409 176.519 0.015 0.000 1.170 290 W CA -0.579 56.709 57.345 -0.095 0.000 1.296 290 W CB 1.485 30.974 29.460 0.049 0.000 1.197 290 W HN 0.688 nan 8.180 nan 0.000 0.618 291 S N -0.013 115.880 115.700 0.322 0.000 2.553 291 S HA -0.161 4.313 4.470 0.007 0.000 0.271 291 S C 0.893 175.615 174.600 0.204 0.000 1.362 291 S CA 0.177 58.550 58.200 0.289 0.000 1.010 291 S CB 0.754 64.094 63.200 0.233 0.000 0.865 291 S HN 0.703 nan 8.310 nan 0.000 0.543 292 E N 0.786 121.059 120.200 0.121 0.000 2.265 292 E HA -0.206 4.148 4.350 0.007 0.000 0.196 292 E C 2.252 178.825 176.600 -0.044 0.000 0.996 292 E CA 1.386 57.822 56.400 0.060 0.000 0.832 292 E CB -0.171 29.556 29.700 0.045 0.000 0.756 292 E HN 0.884 nan 8.360 nan 0.000 0.491 293 Q N -0.978 118.707 119.800 -0.191 0.000 2.435 293 Q HA -0.086 4.258 4.340 0.007 0.000 0.207 293 Q C -0.126 175.545 176.000 -0.548 0.000 0.956 293 Q CA 0.634 56.193 55.803 -0.407 0.000 0.917 293 Q CB -0.007 28.378 28.738 -0.588 0.000 0.997 293 Q HN 0.254 nan 8.270 nan 0.000 0.497 294 Y N 0.192 120.465 120.300 -0.046 0.000 2.567 294 Y HA 0.627 5.181 4.550 0.007 0.000 0.333 294 Y C -0.131 175.785 175.900 0.026 0.000 1.106 294 Y CA -1.544 56.489 58.100 -0.112 0.000 1.157 294 Y CB 1.342 39.560 38.460 -0.403 0.000 1.277 294 Y HN -0.023 nan 8.280 nan 0.000 0.490 295 A N 1.567 124.511 122.820 0.207 0.000 2.269 295 A HA 0.604 4.928 4.320 0.007 0.000 0.302 295 A C -0.449 177.320 177.584 0.308 0.000 1.266 295 A CA -0.309 51.843 52.037 0.192 0.000 0.894 295 A CB -0.112 18.960 19.000 0.120 0.000 1.147 295 A HN 0.654 nan 8.150 nan 0.000 0.537 296 S N 0.987 116.855 115.700 0.280 0.000 2.767 296 S HA 0.696 5.170 4.470 0.007 0.000 0.300 296 S C -0.385 174.318 174.600 0.171 0.000 1.123 296 S CA -0.418 57.933 58.200 0.253 0.000 0.992 296 S CB 1.351 64.679 63.200 0.213 0.000 1.138 296 S HN 0.906 nan 8.310 nan 0.000 0.550 297 D N -1.325 119.158 120.400 0.137 0.000 2.614 297 D HA 0.479 5.123 4.640 0.007 0.000 0.264 297 D C -1.114 175.242 176.300 0.092 0.000 1.092 297 D CA -0.580 53.489 54.000 0.116 0.000 1.071 297 D CB 0.614 41.491 40.800 0.129 0.000 1.443 297 D HN 0.313 nan 8.370 nan 0.000 0.528 298 D N -1.508 118.933 120.400 0.068 0.000 2.772 298 D HA 0.381 5.026 4.640 0.007 0.000 0.272 298 D C 1.177 177.461 176.300 -0.025 0.000 1.314 298 D CA -0.173 53.848 54.000 0.035 0.000 0.835 298 D CB 0.218 41.042 40.800 0.040 0.000 1.080 298 D HN 0.471 nan 8.370 nan 0.000 0.482 299 A N 0.394 123.211 122.820 -0.005 0.000 1.940 299 A HA -0.160 4.164 4.320 0.007 0.000 0.219 299 A C 1.958 179.480 177.584 -0.103 0.000 1.176 299 A CA 0.896 52.916 52.037 -0.029 0.000 0.631 299 A CB -0.367 18.641 19.000 0.014 0.000 0.814 299 A HN 0.387 nan 8.150 nan 0.000 0.446 300 I N -0.081 120.407 120.570 -0.138 0.000 2.202 300 I HA -0.165 4.009 4.170 0.007 0.000 0.242 300 I C 2.703 178.556 176.117 -0.440 0.000 1.091 300 I CA 1.517 62.713 61.300 -0.174 0.000 1.368 300 I CB -2.038 35.942 38.000 -0.033 0.000 1.058 300 I HN 0.343 nan 8.210 nan 0.000 0.410 301 G N 0.289 108.674 108.800 -0.693 0.000 2.432 301 G HA2 -0.207 3.758 3.960 0.007 0.000 0.219 301 G HA3 -0.207 3.758 3.960 0.007 0.000 0.219 301 G C 1.506 176.044 174.900 -0.604 0.000 1.135 301 G CA 0.305 44.631 45.100 -1.289 0.000 0.767 301 G HN 0.345 nan 8.290 nan 0.000 0.550 302 Q N 0.209 119.832 119.800 -0.295 0.000 2.269 302 Q HA 0.199 4.543 4.340 0.007 0.000 0.201 302 Q C 2.761 178.710 176.000 -0.086 0.000 0.946 302 Q CA 1.078 56.793 55.803 -0.146 0.000 0.877 302 Q CB -0.288 28.408 28.738 -0.070 0.000 0.963 302 Q HN 0.465 nan 8.270 nan 0.000 0.472 303 A N -0.072 122.711 122.820 -0.063 0.000 1.935 303 A HA -0.048 4.277 4.320 0.007 0.000 0.214 303 A C 1.297 179.009 177.584 0.213 0.000 1.178 303 A CA 0.452 52.538 52.037 0.081 0.000 0.640 303 A CB -0.229 18.810 19.000 0.064 0.000 0.825 303 A HN 0.382 nan 8.150 nan 0.000 0.447 304 c N 2.062 120.661 118.600 -0.003 0.000 2.158 304 c HA 0.605 5.179 4.570 0.007 0.000 0.350 304 c C 0.060 173.952 174.090 -0.331 0.000 1.064 304 c CA -0.777 55.442 56.329 -0.183 0.000 1.507 304 c CB -2.286 40.052 42.510 -0.286 0.000 1.934 304 c HN 0.406 nan 8.230 nan 0.000 0.479 305 K N 3.396 123.470 120.400 -0.544 0.000 2.385 305 K HA 0.722 5.047 4.320 0.007 0.000 0.248 305 K C -0.157 176.042 176.600 -0.669 0.000 0.955 305 K CA -0.484 55.523 56.287 -0.467 0.000 0.816 305 K CB 1.812 34.156 32.500 -0.260 0.000 1.250 305 K HN 0.622 nan 8.250 nan 0.000 0.434 306 A N 2.185 124.809 122.820 -0.327 0.000 2.520 306 A HA 0.145 4.470 4.320 0.007 0.000 0.235 306 A C -1.552 175.942 177.584 -0.151 0.000 1.065 306 A CA -0.517 51.391 52.037 -0.214 0.000 0.764 306 A CB -0.300 18.652 19.000 -0.081 0.000 1.002 306 A HN 0.621 nan 8.150 nan 0.000 0.502 307 P HA 0.064 nan 4.420 nan 0.000 0.261 307 P C 0.251 177.569 177.300 0.029 0.000 1.268 307 P CA 0.673 63.782 63.100 0.015 0.000 0.833 307 P CB -0.062 31.691 31.700 0.089 0.000 1.231 308 Y N -1.928 118.383 120.300 0.019 0.000 2.478 308 Y HA 0.469 5.022 4.550 0.006 0.000 0.261 308 Y C 0.730 176.627 175.900 -0.004 0.000 1.127 308 Y CA -0.938 57.173 58.100 0.018 0.000 1.288 308 Y CB -0.643 37.833 38.460 0.027 0.000 1.084 308 Y HN -0.092 nan 8.280 nan 0.000 0.530 309 c N 1.405 119.792 118.600 -0.354 0.000 2.891 309 c HA 0.601 5.175 4.570 0.007 0.000 0.342 309 c C -0.946 172.987 174.090 -0.261 0.000 1.126 309 c CA -1.312 54.840 56.329 -0.294 0.000 1.322 309 c CB 0.338 42.590 42.510 -0.431 0.000 1.763 309 c HN 0.349 nan 8.230 nan 0.000 0.491 310 I N 5.638 126.097 120.570 -0.185 0.000 2.307 310 I HA 0.322 4.496 4.170 0.007 0.000 0.289 310 I C -0.493 175.403 176.117 -0.368 0.000 1.021 310 I CA -0.184 60.964 61.300 -0.253 0.000 1.224 310 I CB 0.737 38.601 38.000 -0.227 0.000 1.376 310 I HN 0.540 nan 8.210 nan 0.000 0.470 311 F N 8.103 127.772 119.950 -0.468 0.000 2.410 311 F HA 0.428 4.960 4.527 0.009 0.000 0.349 311 F C -1.013 174.551 175.800 -0.393 0.000 1.117 311 F CA -0.844 56.945 58.000 -0.353 0.000 1.104 311 F CB 0.525 39.409 39.000 -0.193 0.000 1.122 311 F HN 0.219 nan 8.300 nan 0.000 0.483 312 Y N 5.177 125.140 120.300 -0.563 0.000 2.491 312 Y HA 0.282 4.837 4.550 0.008 0.000 0.334 312 Y C 0.398 175.790 175.900 -0.846 0.000 0.969 312 Y CA -0.921 56.846 58.100 -0.554 0.000 1.241 312 Y CB 0.086 38.249 38.460 -0.495 0.000 1.105 312 Y HN 0.527 nan 8.280 nan 0.000 0.503 313 N N 2.613 120.894 118.700 -0.699 0.000 2.483 313 N HA 0.174 4.918 4.740 0.007 0.000 0.269 313 N C -0.553 174.928 175.510 -0.048 0.000 1.209 313 N CA -0.409 52.342 53.050 -0.499 0.000 0.969 313 N CB 0.761 39.130 38.487 -0.197 0.000 1.173 313 N HN 0.487 nan 8.380 nan 0.000 0.475 314 K N -0.175 120.236 120.400 0.018 0.000 2.249 314 K HA 0.135 4.460 4.320 0.007 0.000 0.280 314 K C 0.786 177.415 176.600 0.048 0.000 1.033 314 K CA -0.169 56.155 56.287 0.061 0.000 0.946 314 K CB 0.747 33.298 32.500 0.084 0.000 1.005 314 K HN 0.673 nan 8.250 nan 0.000 0.469 315 T N -2.526 112.040 114.554 0.021 0.000 3.044 315 T HA -0.013 4.341 4.350 0.007 0.000 0.250 315 T C 0.817 175.519 174.700 0.004 0.000 1.081 315 T CA -0.047 62.049 62.100 -0.008 0.000 1.040 315 T CB -0.043 68.789 68.868 -0.062 0.000 0.962 315 T HN 0.640 nan 8.240 nan 0.000 0.506 316 T N -0.248 114.315 114.554 0.014 0.000 2.930 316 T HA 0.703 5.057 4.350 0.007 0.000 0.290 316 T C -3.220 171.508 174.700 0.046 0.000 1.052 316 T CA -2.275 59.836 62.100 0.017 0.000 1.017 316 T CB 1.760 70.625 68.868 -0.005 0.000 1.137 316 T HN -0.163 nan 8.240 nan 0.000 0.511 317 P HA 0.134 nan 4.420 nan 0.000 0.271 317 P C -0.991 176.378 177.300 0.116 0.000 1.233 317 P CA -0.470 62.693 63.100 0.106 0.000 0.789 317 P CB 0.063 31.819 31.700 0.094 0.000 0.951 318 Y N 0.886 121.239 120.300 0.088 0.000 2.697 318 Y HA 0.139 4.693 4.550 0.007 0.000 0.349 318 Y C -0.174 175.776 175.900 0.084 0.000 1.120 318 Y CA 1.073 59.230 58.100 0.095 0.000 1.468 318 Y CB -0.405 38.129 38.460 0.124 0.000 1.182 318 Y HN 0.145 nan 8.280 nan 0.000 0.525 319 T N 5.560 120.081 114.554 -0.055 0.000 2.890 319 T HA 0.411 4.765 4.350 0.007 0.000 0.295 319 T C -1.054 173.626 174.700 -0.035 0.000 0.993 319 T CA -0.675 61.434 62.100 0.014 0.000 0.979 319 T CB 0.930 69.796 68.868 -0.005 0.000 0.967 319 T HN 0.242 nan 8.240 nan 0.000 0.441 320 V N 3.763 123.712 119.914 0.059 0.000 2.384 320 V HA 0.428 4.552 4.120 0.007 0.000 0.287 320 V C 1.297 177.424 176.094 0.056 0.000 1.020 320 V CA -0.559 61.781 62.300 0.067 0.000 0.850 320 V CB 1.400 33.319 31.823 0.160 0.000 0.987 320 V HN 1.114 nan 8.190 nan 0.000 0.436 321 T N -0.126 114.448 114.554 0.033 0.000 2.969 321 T HA 0.155 4.510 4.350 0.007 0.000 0.250 321 T C 0.702 175.422 174.700 0.034 0.000 1.021 321 T CA 0.245 62.363 62.100 0.031 0.000 1.003 321 T CB 0.039 68.917 68.868 0.016 0.000 1.040 321 T HN 0.452 nan 8.240 nan 0.000 0.492 322 N N 0.884 119.606 118.700 0.038 0.000 2.673 322 N HA 0.467 5.211 4.740 0.007 0.000 0.265 322 N C -0.433 175.107 175.510 0.051 0.000 1.709 322 N CA -0.215 52.858 53.050 0.038 0.000 0.792 322 N CB 0.897 39.399 38.487 0.025 0.000 1.286 322 N HN 0.537 nan 8.380 nan 0.000 0.506 323 G N -1.202 107.642 108.800 0.073 0.000 2.866 323 G HA2 0.336 4.300 3.960 0.007 0.000 0.289 323 G HA3 0.336 4.300 3.960 0.007 0.000 0.289 323 G C 0.561 175.521 174.900 0.100 0.000 1.396 323 G CA -0.200 44.961 45.100 0.100 0.000 0.848 323 G HN 0.183 nan 8.290 nan 0.000 0.515 324 S N -1.285 114.484 115.700 0.115 0.000 2.436 324 S HA 0.159 4.633 4.470 0.007 0.000 0.228 324 S C 0.570 175.226 174.600 0.094 0.000 1.014 324 S CA 1.582 59.825 58.200 0.073 0.000 0.950 324 S CB -0.375 62.833 63.200 0.013 0.000 0.784 324 S HN 0.920 nan 8.310 nan 0.000 0.504 325 D N -1.455 119.046 120.400 0.169 0.000 2.792 325 D HA 0.588 5.232 4.640 0.007 0.000 0.335 325 D C 0.399 176.838 176.300 0.232 0.000 1.353 325 D CA -0.240 53.866 54.000 0.177 0.000 0.839 325 D CB 0.526 41.432 40.800 0.177 0.000 1.396 325 D HN 0.007 nan 8.370 nan 0.000 0.479 326 A N -0.664 122.282 122.820 0.209 0.000 2.172 326 A HA -0.056 4.268 4.320 0.007 0.000 0.216 326 A C 1.034 178.796 177.584 0.296 0.000 1.154 326 A CA 0.887 53.059 52.037 0.225 0.000 0.701 326 A CB -0.730 18.373 19.000 0.172 0.000 0.789 326 A HN 0.487 nan 8.150 nan 0.000 0.465 327 N N -0.571 118.283 118.700 0.256 0.000 2.235 327 N HA 0.110 4.854 4.740 0.007 0.000 0.231 327 N C -1.168 174.178 175.510 -0.273 0.000 1.177 327 N CA 0.129 53.161 53.050 -0.029 0.000 0.874 327 N CB 0.366 38.871 38.487 0.029 0.000 1.097 327 N HN 0.570 nan 8.380 nan 0.000 0.518 328 H N -0.921 118.345 119.070 0.327 0.000 3.108 328 H HA 0.446 5.006 4.556 0.007 0.000 0.329 328 H C 0.277 175.773 175.328 0.281 0.000 0.978 328 H CA -0.270 55.960 56.048 0.302 0.000 1.413 328 H CB 1.479 31.337 29.762 0.161 0.000 1.670 328 H HN 0.122 nan 8.280 nan 0.000 0.512 329 G N 2.845 111.856 108.800 0.352 0.000 2.468 329 G HA2 -0.200 3.765 3.960 0.007 0.000 0.143 329 G HA3 -0.200 3.765 3.960 0.007 0.000 0.143 329 G C -0.655 174.248 174.900 0.004 0.000 1.065 329 G CA -0.613 44.584 45.100 0.161 0.000 0.776 329 G HN 0.691 nan 8.290 nan 0.000 0.486 330 D N 0.028 120.300 120.400 -0.213 0.000 2.425 330 D HA 0.337 4.981 4.640 0.007 0.000 0.247 330 D C 1.326 177.480 176.300 -0.244 0.000 1.147 330 D CA 0.040 53.721 54.000 -0.530 0.000 0.879 330 D CB 0.680 40.830 40.800 -1.083 0.000 1.179 330 D HN 0.084 nan 8.370 nan 0.000 0.456 331 D N 2.863 123.157 120.400 -0.177 0.000 2.117 331 D HA -0.153 4.491 4.640 0.007 0.000 0.198 331 D C 1.426 177.669 176.300 -0.095 0.000 0.982 331 D CA 0.772 54.714 54.000 -0.097 0.000 0.828 331 D CB 0.073 40.835 40.800 -0.062 0.000 0.967 331 D HN 0.706 nan 8.370 nan 0.000 0.464 332 E N 0.653 120.784 120.200 -0.115 0.000 2.031 332 E HA -0.148 4.207 4.350 0.007 0.000 0.193 332 E C 2.170 178.708 176.600 -0.103 0.000 0.994 332 E CA 0.944 57.293 56.400 -0.085 0.000 0.800 332 E CB 0.154 29.813 29.700 -0.068 0.000 0.752 332 E HN -0.036 nan 8.360 nan 0.000 0.447 333 V N 1.102 120.925 119.914 -0.152 0.000 2.343 333 V HA -0.238 3.886 4.120 0.007 0.000 0.247 333 V C 2.462 178.455 176.094 -0.169 0.000 1.051 333 V CA 1.933 64.116 62.300 -0.195 0.000 1.036 333 V CB -0.571 31.110 31.823 -0.237 0.000 0.654 333 V HN 0.265 nan 8.190 nan 0.000 0.451 334 R N -0.933 119.496 120.500 -0.118 0.000 2.103 334 R HA -0.257 4.087 4.340 0.007 0.000 0.242 334 R C 2.258 178.530 176.300 -0.046 0.000 1.142 334 R CA 2.146 58.203 56.100 -0.071 0.000 0.960 334 R CB -0.406 29.868 30.300 -0.044 0.000 0.858 334 R HN 0.383 nan 8.270 nan 0.000 0.439 335 M N 0.101 119.680 119.600 -0.035 0.000 2.132 335 M HA -0.072 4.412 4.480 0.007 0.000 0.263 335 M C 1.950 178.284 176.300 0.056 0.000 1.065 335 M CA 1.684 56.999 55.300 0.024 0.000 1.122 335 M CB -0.052 32.553 32.600 0.007 0.000 1.365 335 M HN 0.063 nan 8.290 nan 0.000 0.411 336 M N -1.079 118.486 119.600 -0.059 0.000 2.108 336 M HA -0.243 4.241 4.480 0.007 0.000 0.261 336 M C 1.780 178.007 176.300 -0.121 0.000 1.066 336 M CA 1.398 56.608 55.300 -0.150 0.000 1.107 336 M CB -0.431 31.980 32.600 -0.315 0.000 1.356 336 M HN 0.229 nan 8.290 nan 0.000 0.406 337 M N -0.239 119.285 119.600 -0.128 0.000 2.476 337 M HA -0.098 4.386 4.480 0.007 0.000 0.262 337 M C 1.920 178.178 176.300 -0.070 0.000 1.079 337 M CA 1.140 56.373 55.300 -0.111 0.000 1.104 337 M CB -1.022 31.516 32.600 -0.103 0.000 1.409 337 M HN 0.275 nan 8.290 nan 0.000 0.467 338 Q N -0.159 119.613 119.800 -0.046 0.000 2.248 338 Q HA -0.105 4.239 4.340 0.007 0.000 0.208 338 Q C 2.089 177.947 176.000 -0.235 0.000 0.984 338 Q CA 1.682 57.425 55.803 -0.101 0.000 0.875 338 Q CB -0.901 27.791 28.738 -0.078 0.000 0.910 338 Q HN 0.638 nan 8.270 nan 0.000 0.433 339 G N 0.724 109.403 108.800 -0.201 0.000 2.462 339 G HA2 -0.193 3.771 3.960 0.007 0.000 0.220 339 G HA3 -0.193 3.771 3.960 0.007 0.000 0.220 339 G C 1.404 176.148 174.900 -0.260 0.000 1.121 339 G CA 0.276 45.203 45.100 -0.288 0.000 0.758 339 G HN 0.310 nan 8.290 nan 0.000 0.559 340 L N -0.113 120.988 121.223 -0.202 0.000 2.551 340 L HA 0.158 4.502 4.340 0.007 0.000 0.228 340 L C 2.070 178.896 176.870 -0.075 0.000 1.153 340 L CA 0.144 54.865 54.840 -0.198 0.000 0.851 340 L CB -0.043 41.892 42.059 -0.207 0.000 0.959 340 L HN 0.214 nan 8.230 nan 0.000 0.451 341 L N -1.278 119.886 121.223 -0.098 0.000 2.607 341 L HA 0.129 4.473 4.340 0.007 0.000 0.228 341 L C 1.013 177.815 176.870 -0.114 0.000 1.123 341 L CA -0.095 54.718 54.840 -0.046 0.000 0.890 341 L CB -0.089 41.939 42.059 -0.051 0.000 1.103 341 L HN 0.123 nan 8.230 nan 0.000 0.468 342 R N 0.749 121.118 120.500 -0.219 0.000 2.528 342 R HA 0.156 4.500 4.340 0.007 0.000 0.271 342 R C 0.138 176.289 176.300 -0.247 0.000 1.056 342 R CA -0.684 55.269 56.100 -0.244 0.000 1.117 342 R CB 0.428 30.539 30.300 -0.315 0.000 1.085 342 R HN -0.110 nan 8.270 nan 0.000 0.530 343 N N 0.494 119.081 118.700 -0.188 0.000 2.405 343 N HA 0.027 4.772 4.740 0.007 0.000 0.260 343 N C -1.496 173.907 175.510 -0.178 0.000 1.152 343 N CA 0.250 53.199 53.050 -0.168 0.000 0.948 343 N CB 0.691 39.115 38.487 -0.104 0.000 1.111 343 N HN 0.412 nan 8.380 nan 0.000 0.485 344 S N 1.721 117.291 115.700 -0.215 0.000 2.536 344 S HA 0.417 4.892 4.470 0.007 0.000 0.287 344 S C 0.098 174.611 174.600 -0.146 0.000 1.101 344 S CA -0.748 57.339 58.200 -0.188 0.000 0.950 344 S CB 1.696 64.748 63.200 -0.247 0.000 1.056 344 S HN 0.533 nan 8.310 nan 0.000 0.481 345 S N 0.574 116.209 115.700 -0.108 0.000 2.603 345 S HA 0.239 4.713 4.470 0.007 0.000 0.232 345 S C -0.055 174.489 174.600 -0.094 0.000 1.016 345 S CA -0.233 57.921 58.200 -0.076 0.000 0.976 345 S CB 0.316 63.486 63.200 -0.049 0.000 0.921 345 S HN 0.794 nan 8.310 nan 0.000 0.516 346 c N 2.521 121.040 118.600 -0.135 0.000 2.481 346 c HA 0.708 5.282 4.570 0.007 0.000 0.324 346 c C -1.771 172.179 174.090 -0.234 0.000 1.170 346 c CA -0.801 55.430 56.329 -0.163 0.000 1.361 346 c CB -0.026 42.432 42.510 -0.086 0.000 1.977 346 c HN 0.292 nan 8.230 nan 0.000 0.459 347 I N 5.999 126.325 120.570 -0.406 0.000 2.436 347 I HA 0.655 4.829 4.170 0.007 0.000 0.289 347 I C 0.241 176.226 176.117 -0.220 0.000 1.010 347 I CA 0.290 61.355 61.300 -0.392 0.000 1.098 347 I CB 1.541 39.075 38.000 -0.776 0.000 1.266 347 I HN 0.950 nan 8.210 nan 0.000 0.434 348 S N 6.304 121.992 115.700 -0.021 0.000 2.656 348 S HA 0.636 5.110 4.470 0.007 0.000 0.273 348 S C -2.703 171.961 174.600 0.106 0.000 1.168 348 S CA -1.039 57.183 58.200 0.037 0.000 0.817 348 S CB 2.226 65.451 63.200 0.042 0.000 1.146 348 S HN 0.280 nan 8.310 nan 0.000 0.475 349 P HA 0.102 nan 4.420 nan 0.000 0.226 349 P C 0.788 178.243 177.300 0.258 0.000 1.153 349 P CA 0.891 63.996 63.100 0.009 0.000 0.777 349 P CB 0.007 31.704 31.700 -0.005 0.000 0.794 350 Q N -0.784 119.167 119.800 0.253 0.000 2.432 350 Q HA 0.308 4.652 4.340 0.007 0.000 0.205 350 Q C 1.210 177.404 176.000 0.323 0.000 0.945 350 Q CA 0.807 56.780 55.803 0.283 0.000 0.924 350 Q CB -0.286 28.561 28.738 0.180 0.000 1.016 350 Q HN 0.216 nan 8.270 nan 0.000 0.503 351 G N -0.551 108.424 108.800 0.292 0.000 2.352 351 G HA2 -0.039 3.925 3.960 0.007 0.000 0.324 351 G HA3 -0.039 3.925 3.960 0.007 0.000 0.324 351 G C -0.828 174.116 174.900 0.073 0.000 1.249 351 G CA -0.484 44.704 45.100 0.147 0.000 1.053 351 G HN 0.390 nan 8.290 nan 0.000 0.492 352 S N -1.217 114.499 115.700 0.027 0.000 2.608 352 S HA 0.903 5.378 4.470 0.007 0.000 0.291 352 S C 0.063 174.661 174.600 -0.002 0.000 1.146 352 S CA 0.696 58.879 58.200 -0.029 0.000 1.043 352 S CB 1.939 65.079 63.200 -0.100 0.000 1.037 352 S HN 2.330 nan 8.310 nan 0.000 0.520 353 T N -1.030 113.500 114.554 -0.039 0.000 2.909 353 T HA 0.717 5.071 4.350 0.007 0.000 0.299 353 T C -3.255 171.407 174.700 -0.063 0.000 1.073 353 T CA -2.020 60.063 62.100 -0.029 0.000 0.999 353 T CB 1.643 70.507 68.868 -0.005 0.000 1.098 353 T HN 0.488 nan 8.240 nan 0.000 0.477 354 P HA 0.257 nan 4.420 nan 0.000 0.274 354 P C -0.095 177.172 177.300 -0.055 0.000 1.260 354 P CA -0.778 62.282 63.100 -0.067 0.000 0.793 354 P CB 0.420 32.083 31.700 -0.062 0.000 1.048 355 L N 0.228 121.419 121.223 -0.055 0.000 2.559 355 L HA 0.351 4.695 4.340 0.007 0.000 0.274 355 L C -0.011 176.822 176.870 -0.061 0.000 1.205 355 L CA 0.934 55.742 54.840 -0.054 0.000 0.907 355 L CB -1.239 40.791 42.059 -0.049 0.000 1.153 355 L HN 0.626 nan 8.230 nan 0.000 0.490 356 A N 4.531 127.306 122.820 -0.076 0.000 2.601 356 A HA 0.466 4.790 4.320 0.007 0.000 0.291 356 A C 0.109 177.588 177.584 -0.175 0.000 1.075 356 A CA -0.616 51.361 52.037 -0.099 0.000 0.671 356 A CB 0.540 19.506 19.000 -0.056 0.000 1.277 356 A HN 0.668 nan 8.150 nan 0.000 0.417 357 L N -0.678 120.363 121.223 -0.304 0.000 2.102 357 L HA 0.117 4.462 4.340 0.007 0.000 0.202 357 L C -0.117 176.370 176.870 -0.639 0.000 1.076 357 L CA 1.190 55.655 54.840 -0.624 0.000 0.761 357 L CB -0.203 41.224 42.059 -1.052 0.000 0.921 357 L HN 0.691 nan 8.230 nan 0.000 0.444 358 Y N -1.449 118.819 120.300 -0.053 0.000 2.409 358 Y HA 0.372 4.926 4.550 0.007 0.000 0.343 358 Y C 0.123 176.053 175.900 0.050 0.000 0.973 358 Y CA -0.801 57.304 58.100 0.009 0.000 1.064 358 Y CB 1.875 40.340 38.460 0.009 0.000 1.207 358 Y HN -0.256 nan 8.280 nan 0.000 0.452 359 S N 0.399 116.279 115.700 0.300 0.000 2.489 359 S HA 0.172 4.646 4.470 0.007 0.000 0.291 359 S C 0.998 175.795 174.600 0.328 0.000 1.151 359 S CA -0.218 58.133 58.200 0.253 0.000 1.082 359 S CB 0.830 64.180 63.200 0.249 0.000 1.019 359 S HN 0.850 nan 8.310 nan 0.000 0.492 360 T N 0.887 115.540 114.554 0.164 0.000 3.072 360 T HA 0.092 4.446 4.350 0.007 0.000 0.266 360 T C 0.454 175.411 174.700 0.429 0.000 1.127 360 T CA 0.741 62.884 62.100 0.071 0.000 1.107 360 T CB -0.542 68.275 68.868 -0.084 0.000 0.910 360 T HN 0.821 nan 8.240 nan 0.000 0.513 361 E N -0.235 120.224 120.200 0.431 0.000 2.429 361 E HA 0.554 4.908 4.350 0.007 0.000 0.276 361 E C -1.035 175.641 176.600 0.128 0.000 0.953 361 E CA -1.377 55.241 56.400 0.362 0.000 0.787 361 E CB 1.098 30.902 29.700 0.173 0.000 1.307 361 E HN 0.033 nan 8.360 nan 0.000 0.458 362 M N 1.961 121.356 119.600 -0.343 0.000 2.228 362 M HA 0.317 4.801 4.480 0.007 0.000 0.351 362 M C -1.249 174.810 176.300 -0.401 0.000 1.233 362 M CA 0.168 55.084 55.300 -0.640 0.000 1.129 362 M CB 0.307 32.349 32.600 -0.930 0.000 1.604 362 M HN 0.542 nan 8.290 nan 0.000 0.457 363 I N 5.612 125.954 120.570 -0.379 0.000 2.354 363 I HA 0.313 4.487 4.170 0.007 0.000 0.292 363 I C -1.039 174.857 176.117 -0.368 0.000 0.989 363 I CA -0.520 60.648 61.300 -0.220 0.000 1.188 363 I CB 0.934 38.900 38.000 -0.058 0.000 1.342 363 I HN 0.625 nan 8.210 nan 0.000 0.457 364 Y N 3.758 124.049 120.300 -0.015 0.000 2.699 364 Y HA 0.471 5.025 4.550 0.007 0.000 0.326 364 Y C 0.345 176.240 175.900 -0.008 0.000 1.141 364 Y CA -0.809 57.279 58.100 -0.020 0.000 1.246 364 Y CB 0.898 39.340 38.460 -0.031 0.000 1.426 364 Y HN 0.403 nan 8.280 nan 0.000 0.559 365 E N 1.650 121.959 120.200 0.182 0.000 2.222 365 E HA 0.354 4.708 4.350 0.007 0.000 0.272 365 E C -2.567 174.062 176.600 0.048 0.000 0.982 365 E CA -2.012 54.442 56.400 0.091 0.000 0.842 365 E CB 1.099 30.845 29.700 0.077 0.000 1.144 365 E HN 0.258 nan 8.360 nan 0.000 0.397 366 P HA 0.170 nan 4.420 nan 0.000 0.281 366 P C -1.180 176.163 177.300 0.072 0.000 1.249 366 P CA -0.477 62.651 63.100 0.047 0.000 0.810 366 P CB 0.519 32.239 31.700 0.032 0.000 1.008 367 N N 0.225 118.984 118.700 0.099 0.000 2.416 367 N HA 0.650 5.394 4.740 0.007 0.000 0.276 367 N C -1.417 174.202 175.510 0.183 0.000 1.261 367 N CA -0.882 52.220 53.050 0.088 0.000 0.790 367 N CB 1.398 39.901 38.487 0.027 0.000 1.554 367 N HN 0.516 nan 8.380 nan 0.000 0.481 368 Y N -2.581 117.743 120.300 0.041 0.000 2.625 368 Y HA 0.881 5.435 4.550 0.007 0.000 0.338 368 Y C 0.394 176.315 175.900 0.036 0.000 1.123 368 Y CA -0.466 57.659 58.100 0.041 0.000 1.046 368 Y CB 1.043 39.533 38.460 0.049 0.000 1.299 368 Y HN 1.112 nan 8.280 nan 0.000 0.464 369 G N 0.492 109.414 108.800 0.204 0.000 2.416 369 G HA2 0.097 4.061 3.960 0.007 0.000 0.203 369 G HA3 0.097 4.061 3.960 0.007 0.000 0.203 369 G C -1.235 173.697 174.900 0.054 0.000 1.227 369 G CA -0.491 44.667 45.100 0.097 0.000 1.041 369 G HN 1.234 nan 8.290 nan 0.000 0.546 370 S N -0.709 115.000 115.700 0.015 0.000 2.498 370 S HA 0.585 5.059 4.470 0.007 0.000 0.324 370 S C 0.028 174.619 174.600 -0.015 0.000 1.071 370 S CA -0.072 58.131 58.200 0.006 0.000 1.113 370 S CB -0.189 63.010 63.200 -0.000 0.000 0.976 370 S HN 1.054 nan 8.310 nan 0.000 0.462 371 c N 6.829 125.425 118.600 -0.007 0.000 2.358 371 c HA 0.681 5.255 4.570 0.007 0.000 0.342 371 c C -1.933 172.154 174.090 -0.005 0.000 1.234 371 c CA -1.283 55.040 56.329 -0.010 0.000 1.969 371 c CB 0.830 43.340 42.510 -0.002 0.000 2.346 371 c HN 0.699 nan 8.230 nan 0.000 0.525 372 P HA 0.227 nan 4.420 nan 0.000 0.274 372 P C -1.098 176.249 177.300 0.077 0.000 1.237 372 P CA -0.043 63.058 63.100 0.001 0.000 0.793 372 P CB 0.527 32.236 31.700 0.014 0.000 0.977 373 Q N 0.359 120.229 119.800 0.117 0.000 2.214 373 Q HA 0.356 4.701 4.340 0.007 0.000 0.251 373 Q C -0.337 175.918 176.000 0.424 0.000 0.936 373 Q CA -0.811 55.158 55.803 0.275 0.000 0.894 373 Q CB 1.195 30.173 28.738 0.400 0.000 1.252 373 Q HN 0.443 nan 8.270 nan 0.000 0.448 374 F N 2.607 122.697 119.950 0.232 0.000 2.578 374 F HA -0.121 4.411 4.527 0.008 0.000 0.381 374 F C 0.994 176.980 175.800 0.309 0.000 1.069 374 F CA -0.435 57.691 58.000 0.210 0.000 1.231 374 F CB 0.458 39.488 39.000 0.050 0.000 1.086 374 F HN 0.725 nan 8.300 nan 0.000 0.564 375 Y N 3.647 123.819 120.300 -0.213 0.000 2.207 375 Y HA -0.203 4.351 4.550 0.007 0.000 0.287 375 Y C 1.681 177.363 175.900 -0.365 0.000 1.156 375 Y CA 1.637 59.597 58.100 -0.233 0.000 1.182 375 Y CB -0.844 37.452 38.460 -0.273 0.000 0.979 375 Y HN 0.503 nan 8.280 nan 0.000 0.521 376 K N 0.720 120.253 120.400 -1.445 0.000 2.283 376 K HA -0.017 4.307 4.320 0.007 0.000 0.202 376 K C 1.904 178.211 176.600 -0.490 0.000 1.048 376 K CA 1.281 56.933 56.287 -1.059 0.000 0.948 376 K CB -0.263 31.532 32.500 -1.175 0.000 0.742 376 K HN 0.404 nan 8.250 nan 0.000 0.458 377 L N -0.372 120.628 121.223 -0.372 0.000 2.265 377 L HA -0.128 4.216 4.340 0.007 0.000 0.215 377 L C 1.122 177.642 176.870 -0.584 0.000 1.117 377 L CA 1.073 55.681 54.840 -0.388 0.000 0.782 377 L CB -0.144 41.670 42.059 -0.408 0.000 0.914 377 L HN 0.124 nan 8.230 nan 0.000 0.441 378 F N -1.546 118.340 119.950 -0.108 0.000 2.639 378 F HA 0.151 4.683 4.527 0.007 0.000 0.302 378 F C 1.029 176.758 175.800 -0.117 0.000 1.097 378 F CA -0.729 57.234 58.000 -0.062 0.000 1.294 378 F CB 0.021 39.042 39.000 0.034 0.000 1.027 378 F HN -0.037 nan 8.300 nan 0.000 0.550 379 D N 1.304 121.669 120.400 -0.058 0.000 2.389 379 D HA 0.015 4.659 4.640 0.007 0.000 0.247 379 D C 0.615 176.888 176.300 -0.045 0.000 1.128 379 D CA 0.553 54.509 54.000 -0.073 0.000 0.884 379 D CB 1.364 42.086 40.800 -0.130 0.000 1.194 379 D HN 0.216 nan 8.370 nan 0.000 0.441 380 T N -0.129 114.409 114.554 -0.027 0.000 3.331 380 T HA 0.178 4.533 4.350 0.007 0.000 0.282 380 T C 1.181 175.869 174.700 -0.019 0.000 1.010 380 T CA -0.536 61.555 62.100 -0.015 0.000 0.928 380 T CB 0.263 69.133 68.868 0.004 0.000 1.154 380 T HN 0.138 nan 8.240 nan 0.000 0.516 381 S N 1.211 116.895 115.700 -0.027 0.000 2.387 381 S HA 0.183 4.657 4.470 0.007 0.000 0.226 381 S C 1.580 176.169 174.600 -0.019 0.000 1.026 381 S CA 0.536 58.722 58.200 -0.023 0.000 0.972 381 S CB -0.358 62.827 63.200 -0.026 0.000 0.814 381 S HN 0.813 nan 8.310 nan 0.000 0.477 382 G N 2.244 111.031 108.800 -0.022 0.000 2.621 382 G HA2 0.182 4.146 3.960 0.007 0.000 0.306 382 G HA3 0.182 4.146 3.960 0.007 0.000 0.306 382 G C 0.334 175.217 174.900 -0.028 0.000 0.893 382 G CA -0.509 44.573 45.100 -0.030 0.000 1.486 382 G HN 0.239 nan 8.290 nan 0.000 0.477 383 N N 1.210 119.892 118.700 -0.029 0.000 2.446 383 N HA 0.005 4.749 4.740 0.007 0.000 0.179 383 N C 0.727 176.218 175.510 -0.032 0.000 1.054 383 N CA 0.541 53.577 53.050 -0.025 0.000 0.905 383 N CB 0.570 39.045 38.487 -0.019 0.000 0.973 383 N HN 0.482 nan 8.380 nan 0.000 0.448 384 E N 0.000 120.171 120.200 -0.049 0.000 2.725 384 E HA 0.000 4.354 4.350 0.007 0.000 0.291 384 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 384 E CB 0.000 29.637 29.700 -0.106 0.000 0.812 384 E HN 0.000 nan 8.360 nan 0.000 0.440