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 1maw_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKTIFSGIQP SGVITIGNYI GALRQFVELQ HEYNCYFCIV DQHAITVWQD DATA SEQUENCE PHELRQNIRR LAALYLAVGI DPTQATLFIQ SEVPAHAQAA WMLQCIVYIG DATA SEQUENCE ELERMTQFKE KSAGKEAVSA GLLTYPPLMA ADILLYNTDI VPVGEDQKQH DATA SEQUENCE IELTRDLAER FNKRYGELFT IPEARIPKVG ARIMSLVDPT KKMSKSDPNP DATA SEQUENCE KAYITLLDDA KTIEKKIKSA VTDSEGTIRY DKEAKPGISN LLNIYSTLSG DATA SEQUENCE QSIEELERQY EGKGYGVFKA DLAQVVIETL RPIQERYHHW MESEELDRVL DATA SEQUENCE DEGAEKANRV ASEMVRKMEQ AMGLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.378 176.300 0.131 0.000 1.140 1 M CA 0.000 55.341 55.300 0.068 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 K N 0.456 120.977 120.400 0.201 0.000 2.180 2 K HA 0.587 4.914 4.320 0.011 0.000 0.251 2 K C -0.743 176.017 176.600 0.267 0.000 1.014 2 K CA -0.048 56.388 56.287 0.249 0.000 0.913 2 K CB 0.724 33.423 32.500 0.331 0.000 1.008 2 K HN 0.595 nan 8.250 nan 0.000 0.490 3 T N 1.301 115.982 114.554 0.210 0.000 2.918 3 T HA 0.546 4.902 4.350 0.011 0.000 0.286 3 T C -0.215 174.571 174.700 0.143 0.000 1.026 3 T CA -0.639 61.591 62.100 0.217 0.000 1.031 3 T CB 0.884 69.919 68.868 0.277 0.000 1.046 3 T HN 0.317 nan 8.240 nan 0.000 0.479 4 I N 2.101 122.734 120.570 0.105 0.000 2.499 4 I HA 0.442 4.618 4.170 0.011 0.000 0.288 4 I C -1.392 174.712 176.117 -0.023 0.000 1.048 4 I CA -0.808 60.487 61.300 -0.008 0.000 1.062 4 I CB 1.859 39.769 38.000 -0.149 0.000 1.238 4 I HN 0.541 nan 8.210 nan 0.000 0.426 5 F N 5.720 125.624 119.950 -0.077 0.000 2.458 5 F HA 0.561 5.094 4.527 0.009 0.000 0.336 5 F C -0.011 175.681 175.800 -0.179 0.000 1.114 5 F CA -0.256 57.686 58.000 -0.098 0.000 0.987 5 F CB 1.649 40.650 39.000 0.002 0.000 1.130 5 F HN 0.302 nan 8.300 nan 0.000 0.458 6 S N 4.422 119.620 115.700 -0.837 0.000 2.756 6 S HA 0.647 5.123 4.470 0.011 0.000 0.303 6 S C -0.425 173.900 174.600 -0.458 0.000 1.135 6 S CA -0.426 57.486 58.200 -0.479 0.000 1.066 6 S CB 0.564 63.401 63.200 -0.605 0.000 1.008 6 S HN 1.039 nan 8.310 nan 0.000 0.482 7 G N 4.621 113.381 108.800 -0.067 0.000 2.320 7 G HA2 0.542 4.508 3.960 0.011 0.000 0.300 7 G HA3 0.542 4.508 3.960 0.011 0.000 0.300 7 G C -0.405 174.456 174.900 -0.065 0.000 1.126 7 G CA -0.489 44.606 45.100 -0.009 0.000 0.896 7 G HN 0.683 nan 8.290 nan 0.000 0.436 8 I N 2.193 122.677 120.570 -0.143 0.000 2.355 8 I HA 0.251 4.427 4.170 0.011 0.000 0.288 8 I C 0.141 176.201 176.117 -0.096 0.000 0.999 8 I CA -1.299 59.930 61.300 -0.118 0.000 1.163 8 I CB 1.269 39.117 38.000 -0.253 0.000 1.316 8 I HN 0.309 nan 8.210 nan 0.000 0.454 9 Q N 7.667 127.437 119.800 -0.051 0.000 2.311 9 Q HA 0.178 4.525 4.340 0.011 0.000 0.272 9 Q C -2.126 173.844 176.000 -0.051 0.000 1.012 9 Q CA -1.285 54.488 55.803 -0.049 0.000 0.891 9 Q CB 0.999 29.711 28.738 -0.043 0.000 1.201 9 Q HN 0.352 nan 8.270 nan 0.000 0.391 10 P HA 0.075 nan 4.420 nan 0.000 0.273 10 P C -0.489 176.789 177.300 -0.036 0.000 1.319 10 P CA 0.134 63.202 63.100 -0.054 0.000 0.885 10 P CB 0.582 32.246 31.700 -0.059 0.000 1.015 11 S N 1.792 117.474 115.700 -0.028 0.000 2.787 11 S HA 0.279 4.756 4.470 0.011 0.000 0.255 11 S C 1.441 176.025 174.600 -0.026 0.000 1.051 11 S CA 0.263 58.446 58.200 -0.027 0.000 1.124 11 S CB 0.195 63.375 63.200 -0.034 0.000 1.104 11 S HN 0.635 nan 8.310 nan 0.000 0.623 12 G N 1.829 110.619 108.800 -0.017 0.000 2.337 12 G HA2 -0.228 3.738 3.960 0.011 0.000 0.290 12 G HA3 -0.228 3.738 3.960 0.011 0.000 0.290 12 G C 0.064 174.942 174.900 -0.037 0.000 1.003 12 G CA 0.883 45.976 45.100 -0.012 0.000 0.825 12 G HN 1.160 nan 8.290 nan 0.000 0.509 13 V N 0.340 120.225 119.914 -0.049 0.000 2.848 13 V HA 0.545 4.672 4.120 0.011 0.000 0.262 13 V C -0.268 175.773 176.094 -0.088 0.000 1.061 13 V CA -0.521 61.731 62.300 -0.081 0.000 0.930 13 V CB 0.701 32.470 31.823 -0.090 0.000 1.058 13 V HN 0.989 nan 8.190 nan 0.000 0.491 14 I N 3.956 124.481 120.570 -0.074 0.000 2.412 14 I HA 0.847 5.024 4.170 0.011 0.000 0.296 14 I C 0.524 176.606 176.117 -0.058 0.000 0.987 14 I CA -0.171 61.098 61.300 -0.052 0.000 1.180 14 I CB 2.151 40.149 38.000 -0.004 0.000 1.340 14 I HN 0.654 nan 8.210 nan 0.000 0.455 15 T N 2.066 116.591 114.554 -0.049 0.000 2.828 15 T HA 0.215 4.572 4.350 0.011 0.000 0.290 15 T C 0.876 175.603 174.700 0.046 0.000 1.019 15 T CA -0.484 61.613 62.100 -0.004 0.000 1.031 15 T CB 1.451 70.322 68.868 0.005 0.000 1.001 15 T HN 0.726 nan 8.240 nan 0.000 0.531 16 I N 1.437 122.045 120.570 0.063 0.000 3.010 16 I HA 0.113 4.290 4.170 0.011 0.000 0.271 16 I C 1.984 178.183 176.117 0.136 0.000 1.293 16 I CA 1.245 62.607 61.300 0.104 0.000 1.452 16 I CB -0.850 37.192 38.000 0.070 0.000 1.082 16 I HN 0.902 nan 8.210 nan 0.000 0.484 17 G N 0.057 108.913 108.800 0.093 0.000 2.395 17 G HA2 -0.199 3.768 3.960 0.011 0.000 0.214 17 G HA3 -0.199 3.768 3.960 0.011 0.000 0.214 17 G C 1.425 176.362 174.900 0.062 0.000 1.177 17 G CA 0.760 45.903 45.100 0.072 0.000 0.794 17 G HN 0.492 nan 8.290 nan 0.000 0.532 18 N N -0.424 118.316 118.700 0.066 0.000 2.025 18 N HA -0.197 4.550 4.740 0.011 0.000 0.194 18 N C 1.951 177.500 175.510 0.065 0.000 1.044 18 N CA 1.357 54.445 53.050 0.063 0.000 0.851 18 N CB -0.360 38.169 38.487 0.070 0.000 1.036 18 N HN 0.298 nan 8.380 nan 0.000 0.422 19 Y N 2.084 122.363 120.300 -0.036 0.000 2.002 19 Y HA -0.308 4.251 4.550 0.016 0.000 0.268 19 Y C 2.111 177.986 175.900 -0.042 0.000 1.177 19 Y CA 1.626 59.695 58.100 -0.052 0.000 1.111 19 Y CB -0.669 37.757 38.460 -0.056 0.000 0.952 19 Y HN 0.056 nan 8.280 nan 0.000 0.491 20 I N -0.326 120.186 120.570 -0.097 0.000 2.127 20 I HA -0.329 3.848 4.170 0.011 0.000 0.241 20 I C 2.716 178.735 176.117 -0.164 0.000 1.075 20 I CA 1.571 62.768 61.300 -0.172 0.000 1.334 20 I CB -1.252 36.739 38.000 -0.015 0.000 1.040 20 I HN 0.442 nan 8.210 nan 0.000 0.405 21 G N -0.067 108.683 108.800 -0.082 0.000 2.476 21 G HA2 -0.178 3.788 3.960 0.011 0.000 0.218 21 G HA3 -0.178 3.788 3.960 0.011 0.000 0.218 21 G C 1.486 176.313 174.900 -0.122 0.000 1.164 21 G CA 1.338 46.395 45.100 -0.072 0.000 0.768 21 G HN 0.565 nan 8.290 nan 0.000 0.560 22 A N -1.587 121.151 122.820 -0.137 0.000 1.773 22 A HA 0.475 4.802 4.320 0.011 0.000 0.210 22 A C 1.963 179.368 177.584 -0.299 0.000 1.775 22 A CA 0.446 52.343 52.037 -0.233 0.000 1.157 22 A CB -0.383 18.576 19.000 -0.068 0.000 1.119 22 A HN 0.138 nan 8.150 nan 0.000 0.501 23 L N 1.067 122.250 121.223 -0.067 0.000 2.011 23 L HA -0.255 4.092 4.340 0.011 0.000 0.225 23 L C 2.435 179.234 176.870 -0.118 0.000 1.084 23 L CA 2.743 57.598 54.840 0.025 0.000 0.791 23 L CB -1.217 40.846 42.059 0.008 0.000 0.898 23 L HN 0.610 nan 8.230 nan 0.000 0.440 24 R N -0.592 119.662 120.500 -0.410 0.000 2.115 24 R HA -0.282 4.065 4.340 0.011 0.000 0.239 24 R C 2.332 178.505 176.300 -0.212 0.000 1.133 24 R CA 2.380 58.224 56.100 -0.427 0.000 0.935 24 R CB -0.406 29.495 30.300 -0.665 0.000 0.853 24 R HN 0.475 nan 8.270 nan 0.000 0.433 25 Q N -0.936 118.697 119.800 -0.278 0.000 2.248 25 Q HA -0.210 4.137 4.340 0.011 0.000 0.208 25 Q C 1.668 177.599 176.000 -0.115 0.000 0.984 25 Q CA 1.908 57.572 55.803 -0.233 0.000 0.875 25 Q CB -0.087 28.450 28.738 -0.335 0.000 0.910 25 Q HN 0.325 nan 8.270 nan 0.000 0.433 26 F N -1.006 118.974 119.950 0.050 0.000 2.186 26 F HA -0.141 4.395 4.527 0.016 0.000 0.299 26 F C 2.165 178.032 175.800 0.112 0.000 1.090 26 F CA 0.627 58.706 58.000 0.132 0.000 1.307 26 F CB -0.747 38.376 39.000 0.204 0.000 1.019 26 F HN -0.075 nan 8.300 nan 0.000 0.489 27 V N 0.041 120.091 119.914 0.226 0.000 2.546 27 V HA -0.292 3.834 4.120 0.011 0.000 0.254 27 V C 2.010 178.240 176.094 0.226 0.000 1.076 27 V CA 2.009 64.411 62.300 0.169 0.000 1.087 27 V CB -0.675 31.212 31.823 0.107 0.000 0.674 27 V HN 0.391 nan 8.190 nan 0.000 0.470 28 E N -0.144 120.172 120.200 0.193 0.000 2.035 28 E HA 0.020 4.377 4.350 0.011 0.000 0.191 28 E C 2.228 178.994 176.600 0.277 0.000 0.966 28 E CA 0.569 57.082 56.400 0.188 0.000 0.823 28 E CB -0.220 29.536 29.700 0.093 0.000 0.791 28 E HN 0.392 nan 8.360 nan 0.000 0.459 29 L N 1.994 123.381 121.223 0.275 0.000 2.197 29 L HA -0.265 4.082 4.340 0.011 0.000 0.215 29 L C 2.766 179.873 176.870 0.395 0.000 1.095 29 L CA 1.452 56.516 54.840 0.373 0.000 0.764 29 L CB -0.837 41.506 42.059 0.474 0.000 0.897 29 L HN 0.309 nan 8.230 nan 0.000 0.436 30 Q N -0.673 119.336 119.800 0.349 0.000 2.515 30 Q HA -0.223 4.124 4.340 0.011 0.000 0.215 30 Q C 1.274 177.274 176.000 0.001 0.000 0.983 30 Q CA 1.629 57.550 55.803 0.198 0.000 0.905 30 Q CB -0.233 28.572 28.738 0.111 0.000 0.961 30 Q HN 0.547 nan 8.270 nan 0.000 0.503 31 H N -0.726 118.413 119.070 0.114 0.000 2.648 31 H HA 0.186 4.748 4.556 0.009 0.000 0.265 31 H C 1.349 176.688 175.328 0.019 0.000 0.961 31 H CA 0.599 56.681 56.048 0.057 0.000 1.185 31 H CB 0.710 30.497 29.762 0.041 0.000 1.449 31 H HN 0.277 nan 8.280 nan 0.000 0.523 32 E N 0.008 120.268 120.200 0.099 0.000 2.152 32 E HA 0.006 4.363 4.350 0.011 0.000 0.195 32 E C -0.315 176.199 176.600 -0.143 0.000 0.934 32 E CA 0.344 56.687 56.400 -0.095 0.000 0.869 32 E CB 0.374 29.917 29.700 -0.261 0.000 0.842 32 E HN 0.317 nan 8.360 nan 0.000 0.472 33 Y N 0.959 121.308 120.300 0.081 0.000 2.374 33 Y HA 0.245 4.795 4.550 0.001 0.000 0.322 33 Y C 0.796 176.707 175.900 0.019 0.000 1.275 33 Y CA -0.485 57.652 58.100 0.062 0.000 1.307 33 Y CB 0.452 38.962 38.460 0.083 0.000 1.282 33 Y HN -0.097 nan 8.280 nan 0.000 0.509 34 N N 1.057 119.879 118.700 0.202 0.000 2.406 34 N HA 0.304 5.051 4.740 0.011 0.000 0.251 34 N C -1.738 173.749 175.510 -0.040 0.000 1.069 34 N CA -0.256 52.816 53.050 0.036 0.000 0.947 34 N CB 0.259 38.794 38.487 0.080 0.000 1.111 34 N HN 0.483 nan 8.380 nan 0.000 0.497 35 C N 3.680 122.861 119.300 -0.198 0.000 2.417 35 C HA 0.472 4.938 4.460 0.011 0.000 0.324 35 C C -0.871 173.756 174.990 -0.605 0.000 1.240 35 C CA -0.728 58.077 59.018 -0.356 0.000 1.632 35 C CB -0.233 27.343 27.740 -0.273 0.000 2.241 35 C HN 0.627 nan 8.230 nan 0.000 0.499 36 Y N 0.980 120.901 120.300 -0.632 0.000 2.350 36 Y HA 0.581 5.137 4.550 0.010 0.000 0.338 36 Y C -0.376 174.883 175.900 -1.068 0.000 0.961 36 Y CA -0.609 57.164 58.100 -0.544 0.000 1.100 36 Y CB 0.940 39.145 38.460 -0.426 0.000 1.179 36 Y HN 0.556 nan 8.280 nan 0.000 0.454 37 F N 2.692 122.410 119.950 -0.387 0.000 2.347 37 F HA 0.400 4.932 4.527 0.009 0.000 0.366 37 F C -0.147 175.199 175.800 -0.758 0.000 1.107 37 F CA -0.918 56.726 58.000 -0.593 0.000 1.058 37 F CB 0.960 39.653 39.000 -0.513 0.000 1.236 37 F HN 0.405 nan 8.300 nan 0.000 0.456 38 C N 6.417 125.211 119.300 -0.844 0.000 2.273 38 C HA 0.546 5.013 4.460 0.011 0.000 0.328 38 C C 0.568 175.223 174.990 -0.557 0.000 1.275 38 C CA -0.847 57.572 59.018 -0.998 0.000 1.704 38 C CB -0.855 26.388 27.740 -0.828 0.000 2.326 38 C HN 0.727 nan 8.230 nan 0.000 0.517 39 I N 7.890 128.162 120.570 -0.498 0.000 2.349 39 I HA 0.037 4.213 4.170 0.011 0.000 0.302 39 I C 0.936 176.916 176.117 -0.228 0.000 1.180 39 I CA 0.062 61.175 61.300 -0.312 0.000 1.405 39 I CB 0.194 38.043 38.000 -0.252 0.000 1.474 39 I HN 0.668 nan 8.210 nan 0.000 0.632 40 V N 2.935 122.750 119.914 -0.165 0.000 2.278 40 V HA -0.037 4.090 4.120 0.011 0.000 0.235 40 V C 1.315 177.377 176.094 -0.053 0.000 1.281 40 V CA -0.087 62.164 62.300 -0.081 0.000 1.351 40 V CB -0.640 31.232 31.823 0.083 0.000 1.411 40 V HN 0.739 nan 8.190 nan 0.000 0.491 41 D N 2.120 122.471 120.400 -0.082 0.000 2.312 41 D HA -0.179 4.468 4.640 0.011 0.000 0.211 41 D C 1.596 177.864 176.300 -0.053 0.000 0.964 41 D CA 0.969 54.933 54.000 -0.060 0.000 0.877 41 D CB 0.154 40.917 40.800 -0.062 0.000 0.924 41 D HN 0.676 nan 8.370 nan 0.000 0.515 42 Q N -0.646 119.106 119.800 -0.080 0.000 2.187 42 Q HA -0.055 4.292 4.340 0.011 0.000 0.199 42 Q C 1.690 177.636 176.000 -0.090 0.000 0.957 42 Q CA 0.758 56.501 55.803 -0.100 0.000 0.857 42 Q CB -0.090 28.561 28.738 -0.146 0.000 0.929 42 Q HN 0.558 nan 8.270 nan 0.000 0.453 43 H N -0.426 118.611 119.070 -0.055 0.000 2.428 43 H HA 0.030 4.593 4.556 0.011 0.000 0.296 43 H C 1.785 177.065 175.328 -0.081 0.000 1.062 43 H CA 0.872 56.883 56.048 -0.063 0.000 1.350 43 H CB 0.249 29.962 29.762 -0.083 0.000 1.403 43 H HN 0.246 nan 8.280 nan 0.000 0.533 44 A N 0.188 123.038 122.820 0.049 0.000 2.209 44 A HA -0.060 4.267 4.320 0.011 0.000 0.212 44 A C 1.842 179.423 177.584 -0.004 0.000 1.158 44 A CA 0.712 52.751 52.037 0.003 0.000 0.742 44 A CB -0.309 18.683 19.000 -0.013 0.000 0.790 44 A HN 0.333 nan 8.150 nan 0.000 0.472 45 I N 0.043 120.609 120.570 -0.007 0.000 3.419 45 I HA -0.079 4.098 4.170 0.011 0.000 0.286 45 I C 2.411 178.521 176.117 -0.012 0.000 1.268 45 I CA 1.573 62.858 61.300 -0.025 0.000 1.414 45 I CB -0.122 37.853 38.000 -0.041 0.000 1.074 45 I HN 0.443 nan 8.210 nan 0.000 0.457 46 T N -1.874 112.690 114.554 0.017 0.000 2.977 46 T HA -0.021 4.336 4.350 0.011 0.000 0.271 46 T C 0.757 175.488 174.700 0.051 0.000 1.105 46 T CA 0.915 63.040 62.100 0.042 0.000 1.116 46 T CB -1.018 67.888 68.868 0.062 0.000 0.878 46 T HN 0.118 nan 8.240 nan 0.000 0.509 47 V N -4.249 115.694 119.914 0.047 0.000 3.019 47 V HA 0.701 4.828 4.120 0.011 0.000 0.317 47 V C -0.168 176.003 176.094 0.128 0.000 1.094 47 V CA -2.586 59.775 62.300 0.101 0.000 1.000 47 V CB 0.896 32.771 31.823 0.088 0.000 1.060 47 V HN 0.336 nan 8.190 nan 0.000 0.443 48 W N 1.251 122.556 121.300 0.007 0.000 2.274 48 W HA 0.404 5.070 4.660 0.010 0.000 0.345 48 W C 0.382 176.904 176.519 0.005 0.000 1.265 48 W CA 1.077 58.427 57.345 0.008 0.000 1.293 48 W CB 0.353 29.819 29.460 0.009 0.000 1.175 48 W HN 0.649 nan 8.180 nan 0.000 0.577 49 Q N 2.284 122.159 119.800 0.125 0.000 2.418 49 Q HA 0.103 4.449 4.340 0.011 0.000 0.282 49 Q C -1.474 174.588 176.000 0.104 0.000 1.044 49 Q CA -0.832 55.032 55.803 0.103 0.000 0.813 49 Q CB 2.079 30.815 28.738 -0.003 0.000 1.428 49 Q HN 0.484 nan 8.270 nan 0.000 0.402 50 D N 1.954 122.438 120.400 0.139 0.000 2.280 50 D HA 0.243 4.889 4.640 0.011 0.000 0.236 50 D C -1.793 174.549 176.300 0.070 0.000 1.082 50 D CA -1.755 52.331 54.000 0.144 0.000 0.834 50 D CB 1.869 42.776 40.800 0.177 0.000 1.100 50 D HN 0.023 nan 8.370 nan 0.000 0.486 51 P HA -0.235 nan 4.420 nan 0.000 0.216 51 P C 1.394 178.729 177.300 0.058 0.000 1.167 51 P CA 1.343 64.458 63.100 0.024 0.000 0.914 51 P CB -0.086 31.627 31.700 0.021 0.000 0.793 52 H N -0.371 118.707 119.070 0.013 0.000 2.319 52 H HA -0.164 4.399 4.556 0.011 0.000 0.297 52 H C 1.905 177.244 175.328 0.019 0.000 1.097 52 H CA 1.624 57.682 56.048 0.016 0.000 1.285 52 H CB -0.152 29.624 29.762 0.024 0.000 1.368 52 H HN 0.051 nan 8.280 nan 0.000 0.495 53 E N 0.615 120.800 120.200 -0.025 0.000 2.070 53 E HA -0.169 4.188 4.350 0.011 0.000 0.197 53 E C 2.495 179.040 176.600 -0.093 0.000 1.004 53 E CA 0.896 57.253 56.400 -0.071 0.000 0.805 53 E CB -0.480 29.242 29.700 0.037 0.000 0.744 53 E HN 0.364 nan 8.360 nan 0.000 0.451 54 L N 1.190 122.383 121.223 -0.049 0.000 2.017 54 L HA -0.166 4.181 4.340 0.011 0.000 0.208 54 L C 2.498 179.322 176.870 -0.076 0.000 1.073 54 L CA 1.795 56.605 54.840 -0.050 0.000 0.745 54 L CB -0.485 41.553 42.059 -0.034 0.000 0.894 54 L HN -0.070 nan 8.230 nan 0.000 0.432 55 R N -0.897 119.550 120.500 -0.088 0.000 2.117 55 R HA -0.216 4.130 4.340 0.011 0.000 0.243 55 R C 2.349 178.574 176.300 -0.125 0.000 1.143 55 R CA 1.654 57.700 56.100 -0.089 0.000 0.968 55 R CB -0.344 29.914 30.300 -0.069 0.000 0.863 55 R HN 0.439 nan 8.270 nan 0.000 0.444 56 Q N -0.097 119.579 119.800 -0.207 0.000 2.083 56 Q HA 0.033 4.379 4.340 0.011 0.000 0.198 56 Q C 1.465 177.405 176.000 -0.099 0.000 0.969 56 Q CA 1.462 57.150 55.803 -0.192 0.000 0.838 56 Q CB -0.113 28.437 28.738 -0.313 0.000 0.900 56 Q HN 0.339 nan 8.270 nan 0.000 0.436 57 N N -0.207 118.443 118.700 -0.083 0.000 2.381 57 N HA -0.076 4.670 4.740 0.011 0.000 0.182 57 N C 1.497 176.979 175.510 -0.047 0.000 1.025 57 N CA 0.852 53.873 53.050 -0.047 0.000 0.888 57 N CB 0.057 38.520 38.487 -0.040 0.000 0.965 57 N HN 0.354 nan 8.380 nan 0.000 0.438 58 I N 0.601 121.134 120.570 -0.062 0.000 2.353 58 I HA -0.150 4.026 4.170 0.011 0.000 0.248 58 I C 2.381 178.458 176.117 -0.067 0.000 1.119 58 I CA 0.671 61.929 61.300 -0.070 0.000 1.417 58 I CB -0.034 37.924 38.000 -0.070 0.000 1.078 58 I HN 0.020 nan 8.210 nan 0.000 0.421 59 R N 0.653 121.119 120.500 -0.058 0.000 2.055 59 R HA -0.037 4.309 4.340 0.011 0.000 0.228 59 R C 2.463 178.744 176.300 -0.032 0.000 1.143 59 R CA 1.027 57.094 56.100 -0.055 0.000 0.945 59 R CB -0.381 29.886 30.300 -0.054 0.000 0.841 59 R HN 0.227 nan 8.270 nan 0.000 0.429 60 R N 0.551 121.055 120.500 0.007 0.000 2.140 60 R HA -0.221 4.126 4.340 0.011 0.000 0.250 60 R C 2.292 178.665 176.300 0.123 0.000 1.150 60 R CA 1.619 57.785 56.100 0.111 0.000 0.966 60 R CB -0.509 29.852 30.300 0.102 0.000 0.869 60 R HN 0.121 nan 8.270 nan 0.000 0.445 61 L N 0.033 121.281 121.223 0.041 0.000 2.109 61 L HA -0.025 4.322 4.340 0.011 0.000 0.207 61 L C 2.243 179.135 176.870 0.036 0.000 1.086 61 L CA 1.767 56.638 54.840 0.052 0.000 0.760 61 L CB -0.480 41.571 42.059 -0.013 0.000 0.910 61 L HN 0.120 nan 8.230 nan 0.000 0.437 62 A N -0.574 122.205 122.820 -0.067 0.000 1.873 62 A HA -0.085 4.242 4.320 0.011 0.000 0.215 62 A C 2.451 179.933 177.584 -0.170 0.000 1.186 62 A CA 1.681 53.631 52.037 -0.146 0.000 0.616 62 A CB -1.165 17.732 19.000 -0.171 0.000 0.823 62 A HN 0.506 nan 8.150 nan 0.000 0.442 63 A N -0.062 122.680 122.820 -0.131 0.000 1.849 63 A HA -0.186 4.141 4.320 0.011 0.000 0.217 63 A C 2.207 179.765 177.584 -0.043 0.000 1.202 63 A CA 1.763 53.704 52.037 -0.159 0.000 0.629 63 A CB -0.946 17.983 19.000 -0.119 0.000 0.834 63 A HN 0.488 nan 8.150 nan 0.000 0.447 64 L N -2.324 119.005 121.223 0.177 0.000 1.978 64 L HA -0.298 4.049 4.340 0.011 0.000 0.218 64 L C 2.645 179.517 176.870 0.004 0.000 1.075 64 L CA 2.203 57.130 54.840 0.146 0.000 0.767 64 L CB -0.651 41.464 42.059 0.094 0.000 0.890 64 L HN 0.532 nan 8.230 nan 0.000 0.434 65 Y N -0.316 119.889 120.300 -0.158 0.000 2.151 65 Y HA -0.302 4.254 4.550 0.010 0.000 0.284 65 Y C 2.373 178.102 175.900 -0.284 0.000 1.166 65 Y CA 1.599 59.559 58.100 -0.232 0.000 1.163 65 Y CB -0.357 37.917 38.460 -0.310 0.000 0.974 65 Y HN 0.109 nan 8.280 nan 0.000 0.511 66 L N -1.434 119.630 121.223 -0.265 0.000 2.027 66 L HA -0.228 4.119 4.340 0.011 0.000 0.206 66 L C 2.698 179.477 176.870 -0.153 0.000 1.074 66 L CA 1.032 55.613 54.840 -0.432 0.000 0.745 66 L CB -0.936 40.392 42.059 -1.219 0.000 0.898 66 L HN 0.202 nan 8.230 nan 0.000 0.433 67 A N -0.167 122.617 122.820 -0.060 0.000 1.873 67 A HA -0.221 4.106 4.320 0.011 0.000 0.218 67 A C 2.275 179.922 177.584 0.105 0.000 1.193 67 A CA 2.179 54.334 52.037 0.197 0.000 0.629 67 A CB -1.114 18.035 19.000 0.248 0.000 0.826 67 A HN 0.205 nan 8.150 nan 0.000 0.447 68 V N -0.986 118.930 119.914 0.004 0.000 2.828 68 V HA 0.029 4.155 4.120 0.011 0.000 0.260 68 V C 1.727 177.848 176.094 0.045 0.000 1.101 68 V CA 1.764 64.068 62.300 0.007 0.000 1.123 68 V CB -0.894 30.890 31.823 -0.065 0.000 0.704 68 V HN 1.379 nan 8.190 nan 0.000 0.493 69 G N -0.480 108.336 108.800 0.028 0.000 2.157 69 G HA2 -0.132 3.834 3.960 0.011 0.000 0.118 69 G HA3 -0.132 3.834 3.960 0.011 0.000 0.118 69 G C -0.186 174.718 174.900 0.008 0.000 1.032 69 G CA -0.512 44.623 45.100 0.058 0.000 0.697 69 G HN 0.243 nan 8.290 nan 0.000 0.495 70 I N 1.560 122.077 120.570 -0.089 0.000 2.416 70 I HA 0.270 4.446 4.170 0.011 0.000 0.288 70 I C 0.007 176.066 176.117 -0.097 0.000 1.051 70 I CA -0.596 60.603 61.300 -0.168 0.000 1.375 70 I CB 1.222 39.007 38.000 -0.358 0.000 1.407 70 I HN 0.153 nan 8.210 nan 0.000 0.516 71 D N 9.842 130.200 120.400 -0.069 0.000 2.411 71 D HA 0.222 4.868 4.640 0.011 0.000 0.225 71 D C -1.385 174.886 176.300 -0.049 0.000 1.156 71 D CA -2.128 51.854 54.000 -0.029 0.000 0.874 71 D CB 1.302 42.086 40.800 -0.027 0.000 1.034 71 D HN 0.252 nan 8.370 nan 0.000 0.502 72 P HA -0.177 nan 4.420 nan 0.000 0.223 72 P C 1.021 178.312 177.300 -0.015 0.000 1.144 72 P CA 1.119 64.201 63.100 -0.030 0.000 0.783 72 P CB 0.066 31.756 31.700 -0.018 0.000 0.771 73 T N -4.112 110.439 114.554 -0.004 0.000 3.009 73 T HA -0.014 4.342 4.350 0.011 0.000 0.258 73 T C 2.066 176.743 174.700 -0.039 0.000 1.063 73 T CA 0.559 62.655 62.100 -0.006 0.000 1.139 73 T CB -0.536 68.343 68.868 0.018 0.000 0.890 73 T HN -0.047 nan 8.240 nan 0.000 0.471 74 Q N 1.653 121.411 119.800 -0.070 0.000 2.269 74 Q HA 0.497 4.844 4.340 0.011 0.000 0.201 74 Q C 0.625 176.555 176.000 -0.117 0.000 0.946 74 Q CA 0.801 56.529 55.803 -0.125 0.000 0.877 74 Q CB 0.022 28.597 28.738 -0.273 0.000 0.963 74 Q HN 0.797 nan 8.270 nan 0.000 0.472 75 A N -1.418 121.347 122.820 -0.091 0.000 2.532 75 A HA 0.737 5.064 4.320 0.011 0.000 0.290 75 A C -0.976 176.557 177.584 -0.086 0.000 1.143 75 A CA -0.634 51.352 52.037 -0.085 0.000 0.728 75 A CB 1.421 20.459 19.000 0.065 0.000 1.317 75 A HN 0.082 nan 8.150 nan 0.000 0.414 76 T N 1.077 115.540 114.554 -0.152 0.000 2.767 76 T HA 0.540 4.896 4.350 0.011 0.000 0.284 76 T C -0.813 173.987 174.700 0.167 0.000 0.973 76 T CA -0.053 62.009 62.100 -0.064 0.000 0.996 76 T CB 0.840 69.570 68.868 -0.231 0.000 0.927 76 T HN 0.747 nan 8.240 nan 0.000 0.456 77 L N 5.517 126.848 121.223 0.180 0.000 2.388 77 L HA 0.667 5.014 4.340 0.011 0.000 0.267 77 L C -1.422 175.567 176.870 0.198 0.000 0.995 77 L CA -0.718 54.209 54.840 0.144 0.000 0.864 77 L CB 0.176 42.210 42.059 -0.041 0.000 1.216 77 L HN 0.623 nan 8.230 nan 0.000 0.430 78 F N 2.934 122.851 119.950 -0.054 0.000 2.611 78 F HA 0.736 5.269 4.527 0.010 0.000 0.324 78 F C -0.545 175.231 175.800 -0.040 0.000 1.061 78 F CA -1.800 56.183 58.000 -0.028 0.000 0.954 78 F CB 0.613 39.633 39.000 0.034 0.000 1.301 78 F HN 0.100 nan 8.300 nan 0.000 0.482 79 I N 1.871 122.481 120.570 0.067 0.000 2.472 79 I HA 0.137 4.313 4.170 0.011 0.000 0.290 79 I C 1.434 177.567 176.117 0.026 0.000 1.016 79 I CA -0.238 61.032 61.300 -0.049 0.000 1.348 79 I CB 1.686 39.687 38.000 0.002 0.000 1.417 79 I HN 0.857 nan 8.210 nan 0.000 0.521 80 Q N 3.225 122.960 119.800 -0.107 0.000 2.030 80 Q HA -0.215 4.132 4.340 0.011 0.000 0.204 80 Q C 2.030 178.074 176.000 0.073 0.000 0.986 80 Q CA 2.420 58.175 55.803 -0.080 0.000 0.843 80 Q CB 0.053 28.661 28.738 -0.216 0.000 0.904 80 Q HN 0.874 nan 8.270 nan 0.000 0.420 81 S N -0.425 115.294 115.700 0.032 0.000 2.500 81 S HA -0.112 4.364 4.470 0.011 0.000 0.239 81 S C 1.014 175.673 174.600 0.099 0.000 0.989 81 S CA 1.046 59.279 58.200 0.055 0.000 0.951 81 S CB -0.129 63.078 63.200 0.012 0.000 0.759 81 S HN 0.416 nan 8.310 nan 0.000 0.523 82 E N 0.428 120.712 120.200 0.140 0.000 2.476 82 E HA 0.185 4.541 4.350 0.011 0.000 0.191 82 E C -0.810 175.887 176.600 0.162 0.000 1.064 82 E CA -0.056 56.424 56.400 0.132 0.000 0.866 82 E CB 0.562 30.335 29.700 0.121 0.000 0.952 82 E HN 0.328 nan 8.360 nan 0.000 0.492 83 V N 2.040 122.097 119.914 0.238 0.000 2.340 83 V HA 0.116 4.243 4.120 0.011 0.000 0.277 83 V C -1.982 174.220 176.094 0.180 0.000 1.017 83 V CA -1.261 61.167 62.300 0.213 0.000 0.820 83 V CB 1.583 33.611 31.823 0.341 0.000 1.028 83 V HN -0.023 nan 8.190 nan 0.000 0.436 84 P HA -0.143 nan 4.420 nan 0.000 0.219 84 P C 1.620 178.930 177.300 0.016 0.000 1.146 84 P CA 1.370 64.501 63.100 0.053 0.000 0.808 84 P CB 0.330 32.043 31.700 0.022 0.000 0.779 85 A N -1.368 121.423 122.820 -0.049 0.000 2.131 85 A HA -0.260 4.066 4.320 0.011 0.000 0.220 85 A C 1.792 179.280 177.584 -0.161 0.000 1.158 85 A CA 1.584 53.543 52.037 -0.129 0.000 0.665 85 A CB -1.550 17.324 19.000 -0.210 0.000 0.795 85 A HN 0.276 nan 8.150 nan 0.000 0.460 86 H N -0.628 118.429 119.070 -0.021 0.000 2.270 86 H HA 0.026 4.588 4.556 0.010 0.000 0.299 86 H C 2.538 177.843 175.328 -0.038 0.000 1.077 86 H CA 1.739 57.767 56.048 -0.033 0.000 1.294 86 H CB -0.098 29.677 29.762 0.020 0.000 1.371 86 H HN 0.508 nan 8.280 nan 0.000 0.491 87 A N 0.663 123.553 122.820 0.115 0.000 2.024 87 A HA -0.244 4.083 4.320 0.011 0.000 0.220 87 A C 2.107 179.735 177.584 0.073 0.000 1.164 87 A CA 1.798 53.874 52.037 0.066 0.000 0.643 87 A CB -0.399 18.628 19.000 0.045 0.000 0.806 87 A HN 0.533 nan 8.150 nan 0.000 0.451 88 Q N -0.890 118.938 119.800 0.046 0.000 2.083 88 Q HA 0.030 4.376 4.340 0.011 0.000 0.198 88 Q C 2.352 178.392 176.000 0.067 0.000 0.969 88 Q CA 1.150 56.988 55.803 0.058 0.000 0.838 88 Q CB -0.299 28.445 28.738 0.011 0.000 0.900 88 Q HN 0.662 nan 8.270 nan 0.000 0.436 89 A N 1.050 123.869 122.820 -0.002 0.000 2.014 89 A HA 0.043 4.370 4.320 0.011 0.000 0.218 89 A C 2.239 179.808 177.584 -0.025 0.000 1.163 89 A CA 1.155 53.170 52.037 -0.036 0.000 0.652 89 A CB -0.491 18.441 19.000 -0.114 0.000 0.808 89 A HN 0.355 nan 8.150 nan 0.000 0.449 90 A N -0.614 122.213 122.820 0.010 0.000 1.858 90 A HA -0.197 4.130 4.320 0.011 0.000 0.216 90 A C 2.126 179.723 177.584 0.022 0.000 1.190 90 A CA 1.407 53.445 52.037 0.003 0.000 0.617 90 A CB -1.006 18.013 19.000 0.032 0.000 0.827 90 A HN 0.835 nan 8.150 nan 0.000 0.443 91 W N 0.070 121.345 121.300 -0.042 0.000 2.333 91 W HA -0.220 4.447 4.660 0.011 0.000 0.316 91 W C 2.215 178.723 176.519 -0.018 0.000 1.215 91 W CA 2.114 59.441 57.345 -0.029 0.000 1.278 91 W CB -0.459 28.987 29.460 -0.023 0.000 1.154 91 W HN 0.370 nan 8.180 nan 0.000 0.486 92 M N 0.461 120.070 119.600 0.014 0.000 2.108 92 M HA -0.311 4.176 4.480 0.011 0.000 0.257 92 M C 2.226 178.449 176.300 -0.128 0.000 1.071 92 M CA 1.924 57.195 55.300 -0.048 0.000 1.093 92 M CB -0.621 32.016 32.600 0.062 0.000 1.345 92 M HN -0.017 nan 8.290 nan 0.000 0.403 93 L N -1.188 119.959 121.223 -0.126 0.000 2.109 93 L HA -0.199 4.148 4.340 0.011 0.000 0.207 93 L C 2.376 179.108 176.870 -0.230 0.000 1.086 93 L CA 1.060 55.816 54.840 -0.140 0.000 0.760 93 L CB -0.615 41.346 42.059 -0.162 0.000 0.910 93 L HN 0.374 nan 8.230 nan 0.000 0.437 94 Q N -0.861 118.744 119.800 -0.325 0.000 2.234 94 Q HA -0.244 4.103 4.340 0.011 0.000 0.206 94 Q C 2.339 178.079 176.000 -0.434 0.000 0.980 94 Q CA 1.489 57.053 55.803 -0.398 0.000 0.869 94 Q CB -0.182 28.240 28.738 -0.527 0.000 0.912 94 Q HN 0.582 nan 8.270 nan 0.000 0.436 95 C N -0.223 118.793 119.300 -0.473 0.000 2.481 95 C HA -0.011 4.456 4.460 0.011 0.000 0.275 95 C C 2.242 177.128 174.990 -0.173 0.000 1.419 95 C CA 0.237 59.052 59.018 -0.339 0.000 1.773 95 C CB -0.694 26.859 27.740 -0.312 0.000 1.862 95 C HN 0.596 nan 8.230 nan 0.000 0.530 96 I N -2.463 118.008 120.570 -0.165 0.000 4.018 96 I HA 0.317 4.494 4.170 0.011 0.000 0.337 96 I C 0.358 176.258 176.117 -0.362 0.000 1.327 96 I CA 0.213 61.417 61.300 -0.159 0.000 1.100 96 I CB 0.034 38.002 38.000 -0.052 0.000 1.025 96 I HN -0.027 nan 8.210 nan 0.000 0.396 97 V N 2.533 122.253 119.914 -0.323 0.000 2.432 97 V HA 0.358 4.484 4.120 0.011 0.000 0.275 97 V C -0.620 175.291 176.094 -0.304 0.000 1.043 97 V CA -0.347 61.722 62.300 -0.386 0.000 0.925 97 V CB 0.589 32.256 31.823 -0.260 0.000 0.985 97 V HN 0.205 nan 8.190 nan 0.000 0.466 98 Y N 5.818 126.070 120.300 -0.080 0.000 2.309 98 Y HA 0.368 4.924 4.550 0.011 0.000 0.327 98 Y C 1.351 177.198 175.900 -0.088 0.000 1.172 98 Y CA -0.943 57.112 58.100 -0.075 0.000 1.280 98 Y CB 0.339 38.766 38.460 -0.056 0.000 1.234 98 Y HN 0.577 nan 8.280 nan 0.000 0.512 99 I N 1.463 122.079 120.570 0.076 0.000 2.315 99 I HA -0.310 3.866 4.170 0.011 0.000 0.251 99 I C 2.277 178.377 176.117 -0.027 0.000 1.125 99 I CA 1.655 62.946 61.300 -0.015 0.000 1.392 99 I CB -0.623 37.367 38.000 -0.017 0.000 1.065 99 I HN 0.939 nan 8.210 nan 0.000 0.424 100 G N 0.692 109.507 108.800 0.025 0.000 2.459 100 G HA2 -0.242 3.725 3.960 0.011 0.000 0.217 100 G HA3 -0.242 3.725 3.960 0.011 0.000 0.217 100 G C 1.467 176.363 174.900 -0.007 0.000 1.183 100 G CA 0.714 45.823 45.100 0.014 0.000 0.776 100 G HN 0.434 nan 8.290 nan 0.000 0.552 101 E N 0.156 120.358 120.200 0.004 0.000 2.114 101 E HA -0.152 4.204 4.350 0.011 0.000 0.199 101 E C 2.561 179.112 176.600 -0.081 0.000 1.008 101 E CA 0.961 57.341 56.400 -0.033 0.000 0.810 101 E CB -0.265 29.400 29.700 -0.058 0.000 0.739 101 E HN 0.410 nan 8.360 nan 0.000 0.456 102 L N 0.681 121.825 121.223 -0.132 0.000 2.093 102 L HA -0.168 4.179 4.340 0.011 0.000 0.208 102 L C 2.306 179.013 176.870 -0.272 0.000 1.085 102 L CA 1.165 55.873 54.840 -0.220 0.000 0.755 102 L CB -0.439 41.454 42.059 -0.277 0.000 0.904 102 L HN 0.153 nan 8.230 nan 0.000 0.435 103 E N 0.674 120.740 120.200 -0.223 0.000 2.107 103 E HA -0.176 4.181 4.350 0.011 0.000 0.191 103 E C 1.725 178.340 176.600 0.025 0.000 0.982 103 E CA 0.739 57.041 56.400 -0.163 0.000 0.809 103 E CB 0.007 29.671 29.700 -0.060 0.000 0.756 103 E HN 0.519 nan 8.360 nan 0.000 0.459 104 R N 0.582 121.087 120.500 0.008 0.000 2.404 104 R HA 0.135 4.482 4.340 0.011 0.000 0.236 104 R C 0.402 176.725 176.300 0.039 0.000 1.044 104 R CA 0.012 56.136 56.100 0.039 0.000 1.133 104 R CB -0.285 30.030 30.300 0.025 0.000 1.142 104 R HN -0.051 nan 8.270 nan 0.000 0.512 105 M N 2.214 121.840 119.600 0.042 0.000 2.201 105 M HA 0.124 4.611 4.480 0.011 0.000 0.345 105 M C -0.538 175.832 176.300 0.118 0.000 1.352 105 M CA -0.366 54.971 55.300 0.062 0.000 1.218 105 M CB 0.941 33.562 32.600 0.036 0.000 1.512 105 M HN 0.170 nan 8.290 nan 0.000 0.447 106 T N 5.056 119.651 114.554 0.068 0.000 3.728 106 T HA -0.009 4.348 4.350 0.011 0.000 0.212 106 T C 0.728 175.473 174.700 0.076 0.000 0.931 106 T CA 0.499 62.635 62.100 0.059 0.000 2.012 106 T CB -0.718 68.156 68.868 0.010 0.000 1.163 106 T HN 0.869 nan 8.240 nan 0.000 0.690 107 Q N -0.769 119.124 119.800 0.154 0.000 1.370 107 Q HA 0.140 4.486 4.340 0.011 0.000 0.143 107 Q C 0.684 176.835 176.000 0.252 0.000 0.648 107 Q CA -0.250 55.664 55.803 0.185 0.000 0.641 107 Q CB -0.157 28.734 28.738 0.256 0.000 1.126 107 Q HN 0.524 nan 8.270 nan 0.000 0.340 108 F N 1.916 121.925 119.950 0.097 0.000 2.805 108 F HA 0.178 4.711 4.527 0.010 0.000 0.301 108 F C 1.704 177.541 175.800 0.063 0.000 1.196 108 F CA 1.554 59.607 58.000 0.088 0.000 1.439 108 F CB -0.173 38.868 39.000 0.068 0.000 1.117 108 F HN 0.070 nan 8.300 nan 0.000 0.581 109 K N 0.642 121.039 120.400 -0.005 0.000 2.442 109 K HA -0.064 4.263 4.320 0.011 0.000 0.198 109 K C 1.597 178.107 176.600 -0.151 0.000 1.044 109 K CA 1.399 57.639 56.287 -0.078 0.000 0.948 109 K CB -1.841 nan 32.500 nan 0.000 0.762 109 K HN 0.567 nan 8.250 nan 0.000 0.472 110 E N 0.352 120.453 120.200 -0.165 0.000 2.533 110 E HA 0.048 4.405 4.350 0.011 0.000 0.201 110 E C 2.113 178.548 176.600 -0.274 0.000 1.097 110 E CA 1.233 57.544 56.400 -0.148 0.000 0.887 110 E CB -1.412 28.259 29.700 -0.048 0.000 0.855 110 E HN 0.835 nan 8.360 nan 0.000 0.540 111 K N -0.672 119.452 120.400 -0.460 0.000 2.442 111 K HA 0.386 4.712 4.320 0.011 0.000 0.198 111 K C 1.769 178.248 176.600 -0.201 0.000 1.042 111 K CA 1.424 57.442 56.287 -0.448 0.000 0.958 111 K CB -1.309 nan 32.500 nan 0.000 0.766 111 K HN 1.766 nan 8.250 nan 0.000 0.474 112 S N -1.509 114.103 115.700 -0.147 0.000 3.706 112 S HA 0.235 4.711 4.470 0.011 0.000 0.363 112 S C 1.198 175.762 174.600 -0.060 0.000 0.999 112 S CA 1.053 59.204 58.200 -0.082 0.000 1.143 112 S CB -2.602 nan 63.200 nan 0.000 0.902 112 S HN 2.297 nan 8.310 nan 0.000 0.476 113 A N -0.285 122.499 122.820 -0.060 0.000 2.715 113 A HA 0.405 4.731 4.320 0.011 0.000 0.301 113 A C 1.539 179.105 177.584 -0.029 0.000 1.515 113 A CA 1.577 53.591 52.037 -0.038 0.000 0.816 113 A CB -1.876 17.109 19.000 -0.026 0.000 1.004 113 A HN 3.024 nan 8.150 nan 0.000 0.483 114 G N -4.002 104.777 108.800 -0.035 0.000 2.145 114 G HA2 0.269 4.235 3.960 0.011 0.000 0.176 114 G HA3 0.269 4.235 3.960 0.011 0.000 0.176 114 G C 0.795 175.685 174.900 -0.017 0.000 1.013 114 G CA 1.321 46.410 45.100 -0.019 0.000 0.689 114 G HN 2.036 nan 8.290 nan 0.000 0.506 115 K N -1.000 119.382 120.400 -0.030 0.000 2.062 115 K HA 0.568 4.894 4.320 0.011 0.000 0.205 115 K C 2.294 178.892 176.600 -0.003 0.000 1.051 115 K CA 2.539 58.814 56.287 -0.019 0.000 0.941 115 K CB -1.407 31.074 32.500 -0.031 0.000 0.719 115 K HN 2.313 nan 8.250 nan 0.000 0.440 116 E N -2.061 118.136 120.200 -0.005 0.000 3.449 116 E HA -0.187 4.169 4.350 0.011 0.000 0.289 116 E C 1.214 177.838 176.600 0.041 0.000 0.870 116 E CA 2.060 58.475 56.400 0.024 0.000 0.946 116 E CB -2.605 27.113 29.700 0.030 0.000 1.476 116 E HN 1.846 nan 8.360 nan 0.000 0.466 117 A N -0.827 122.013 122.820 0.034 0.000 3.012 117 A HA 0.717 5.044 4.320 0.011 0.000 0.295 117 A C 0.978 178.599 177.584 0.063 0.000 1.338 117 A CA 0.812 52.879 52.037 0.049 0.000 0.981 117 A CB -0.605 18.420 19.000 0.041 0.000 1.091 117 A HN 1.939 nan 8.150 nan 0.000 0.602 118 V N -0.832 119.125 119.914 0.072 0.000 2.612 118 V HA 0.818 4.945 4.120 0.011 0.000 0.301 118 V C 0.678 176.844 176.094 0.120 0.000 1.046 118 V CA -0.298 62.058 62.300 0.094 0.000 0.946 118 V CB 1.106 32.982 31.823 0.089 0.000 1.003 118 V HN 0.653 nan 8.190 nan 0.000 0.459 119 S N 2.398 118.173 115.700 0.125 0.000 2.510 119 S HA 0.518 4.995 4.470 0.011 0.000 0.279 119 S C 1.430 176.115 174.600 0.142 0.000 1.284 119 S CA 0.169 58.439 58.200 0.117 0.000 1.059 119 S CB 0.421 63.681 63.200 0.100 0.000 0.901 119 S HN 2.267 nan 8.310 nan 0.000 0.491 120 A N 3.268 126.162 122.820 0.124 0.000 2.093 120 A HA 0.026 4.352 4.320 0.011 0.000 0.222 120 A C 2.328 179.988 177.584 0.127 0.000 1.162 120 A CA 2.240 54.352 52.037 0.124 0.000 0.655 120 A CB -1.060 17.996 19.000 0.094 0.000 0.805 120 A HN 1.268 nan 8.150 nan 0.000 0.461 121 G N -0.656 108.220 108.800 0.127 0.000 2.448 121 G HA2 -0.124 3.843 3.960 0.011 0.000 0.219 121 G HA3 -0.124 3.843 3.960 0.011 0.000 0.219 121 G C 1.344 176.382 174.900 0.230 0.000 1.127 121 G CA 1.072 46.258 45.100 0.144 0.000 0.766 121 G HN 0.450 nan 8.290 nan 0.000 0.552 122 L N -0.074 121.296 121.223 0.245 0.000 2.201 122 L HA 0.170 4.517 4.340 0.011 0.000 0.212 122 L C 2.377 179.495 176.870 0.412 0.000 1.105 122 L CA 1.193 56.244 54.840 0.352 0.000 0.775 122 L CB -0.215 42.024 42.059 0.301 0.000 0.913 122 L HN 0.261 nan 8.230 nan 0.000 0.440 123 L N -1.683 119.678 121.223 0.229 0.000 2.416 123 L HA 0.052 4.399 4.340 0.011 0.000 0.216 123 L C 1.958 178.736 176.870 -0.154 0.000 1.098 123 L CA 1.491 56.279 54.840 -0.086 0.000 0.840 123 L CB -0.369 41.523 42.059 -0.279 0.000 0.981 123 L HN 0.388 nan 8.230 nan 0.000 0.462 124 T N -3.917 110.621 114.554 -0.027 0.000 3.069 124 T HA -0.003 4.354 4.350 0.011 0.000 0.252 124 T C 1.647 176.317 174.700 -0.050 0.000 1.053 124 T CA 0.380 62.439 62.100 -0.068 0.000 0.964 124 T CB -0.711 68.155 68.868 -0.004 0.000 1.005 124 T HN 0.507 nan 8.240 nan 0.000 0.532 125 Y N 1.614 121.924 120.300 0.017 0.000 2.403 125 Y HA 0.237 4.793 4.550 0.010 0.000 0.291 125 Y C -1.215 174.711 175.900 0.042 0.000 1.143 125 Y CA -0.183 57.968 58.100 0.084 0.000 1.257 125 Y CB -1.810 36.761 38.460 0.186 0.000 0.984 125 Y HN 0.211 nan 8.280 nan 0.000 0.550 126 P HA -0.099 nan 4.420 nan 0.000 0.214 126 P C -1.140 176.003 177.300 -0.261 0.000 1.163 126 P CA 2.451 65.194 63.100 -0.594 0.000 0.883 126 P CB -1.013 30.330 31.700 -0.596 0.000 0.788 127 P HA -0.176 nan 4.420 nan 0.000 0.216 127 P C 1.575 178.805 177.300 -0.117 0.000 1.150 127 P CA 0.995 63.992 63.100 -0.171 0.000 0.843 127 P CB -0.437 31.163 31.700 -0.168 0.000 0.787 128 L N -0.853 120.338 121.223 -0.053 0.000 2.056 128 L HA -0.072 4.275 4.340 0.011 0.000 0.207 128 L C 2.235 179.116 176.870 0.019 0.000 1.078 128 L CA 1.847 56.662 54.840 -0.042 0.000 0.749 128 L CB -1.370 40.613 42.059 -0.126 0.000 0.901 128 L HN -0.067 nan 8.230 nan 0.000 0.433 129 M N -1.224 118.476 119.600 0.166 0.000 2.296 129 M HA -0.085 4.401 4.480 0.011 0.000 0.265 129 M C 1.966 178.226 176.300 -0.068 0.000 1.064 129 M CA 1.653 57.043 55.300 0.151 0.000 1.109 129 M CB -0.107 32.525 32.600 0.054 0.000 1.396 129 M HN 0.298 nan 8.290 nan 0.000 0.430 130 A N 0.461 123.201 122.820 -0.133 0.000 1.897 130 A HA 0.080 4.407 4.320 0.011 0.000 0.215 130 A C 2.342 179.759 177.584 -0.279 0.000 1.181 130 A CA 1.500 53.404 52.037 -0.222 0.000 0.620 130 A CB -1.120 17.732 19.000 -0.246 0.000 0.821 130 A HN 0.642 nan 8.150 nan 0.000 0.443 131 A N 0.544 123.235 122.820 -0.216 0.000 1.859 131 A HA -0.264 4.063 4.320 0.011 0.000 0.217 131 A C 1.781 179.238 177.584 -0.210 0.000 1.198 131 A CA 2.072 53.985 52.037 -0.208 0.000 0.629 131 A CB -0.895 18.052 19.000 -0.089 0.000 0.830 131 A HN 0.458 nan 8.150 nan 0.000 0.446 132 D N -0.032 120.306 120.400 -0.104 0.000 2.154 132 D HA -0.207 4.439 4.640 0.011 0.000 0.190 132 D C 1.851 177.755 176.300 -0.660 0.000 1.003 132 D CA 1.839 55.733 54.000 -0.176 0.000 0.849 132 D CB -0.415 40.261 40.800 -0.207 0.000 0.942 132 D HN 0.570 nan 8.370 nan 0.000 0.446 133 I N 0.246 120.453 120.570 -0.605 0.000 2.235 133 I HA -0.174 4.002 4.170 0.011 0.000 0.241 133 I C 2.464 178.359 176.117 -0.370 0.000 1.085 133 I CA 0.503 61.460 61.300 -0.572 0.000 1.378 133 I CB -0.171 37.636 38.000 -0.321 0.000 1.076 133 I HN -0.035 nan 8.210 nan 0.000 0.415 134 L N 0.378 121.369 121.223 -0.386 0.000 2.131 134 L HA -0.203 4.144 4.340 0.011 0.000 0.210 134 L C 2.550 179.296 176.870 -0.206 0.000 1.092 134 L CA 1.101 55.722 54.840 -0.365 0.000 0.759 134 L CB -0.604 40.923 42.059 -0.886 0.000 0.903 134 L HN 0.314 nan 8.230 nan 0.000 0.435 135 L N -1.003 119.989 121.223 -0.384 0.000 2.127 135 L HA -0.241 4.106 4.340 0.011 0.000 0.211 135 L C 1.555 178.020 176.870 -0.675 0.000 1.089 135 L CA 1.507 56.009 54.840 -0.563 0.000 0.757 135 L CB -0.324 41.186 42.059 -0.915 0.000 0.899 135 L HN 0.295 nan 8.230 nan 0.000 0.434 136 Y N -1.156 119.020 120.300 -0.206 0.000 2.571 136 Y HA 0.158 4.714 4.550 0.010 0.000 0.275 136 Y C 0.765 176.610 175.900 -0.091 0.000 1.179 136 Y CA -0.691 57.271 58.100 -0.231 0.000 1.242 136 Y CB -0.730 37.421 38.460 -0.515 0.000 1.126 136 Y HN 0.152 nan 8.280 nan 0.000 0.524 137 N N -0.434 118.287 118.700 0.035 0.000 2.693 137 N HA -0.209 4.538 4.740 0.011 0.000 0.249 137 N C 0.038 175.608 175.510 0.101 0.000 1.119 137 N CA 1.138 54.231 53.050 0.072 0.000 0.717 137 N CB -1.104 37.426 38.487 0.073 0.000 1.071 137 N HN 0.449 nan 8.380 nan 0.000 0.555 138 T N -2.676 111.945 114.554 0.112 0.000 2.905 138 T HA 0.036 4.392 4.350 0.011 0.000 0.299 138 T C 0.768 175.526 174.700 0.097 0.000 1.024 138 T CA 0.480 62.667 62.100 0.145 0.000 1.151 138 T CB 0.737 69.723 68.868 0.197 0.000 0.987 138 T HN 0.121 nan 8.240 nan 0.000 0.535 139 D N 2.850 123.311 120.400 0.103 0.000 2.216 139 D HA 0.259 4.906 4.640 0.011 0.000 0.208 139 D C 0.348 176.680 176.300 0.054 0.000 0.960 139 D CA 0.726 54.773 54.000 0.077 0.000 0.861 139 D CB 0.149 41.005 40.800 0.093 0.000 0.985 139 D HN 0.641 nan 8.370 nan 0.000 0.493 140 I N 0.393 120.989 120.570 0.043 0.000 2.608 140 I HA 0.342 4.518 4.170 0.011 0.000 0.295 140 I C -1.166 174.974 176.117 0.039 0.000 1.049 140 I CA -0.995 60.314 61.300 0.015 0.000 1.063 140 I CB 2.986 40.951 38.000 -0.058 0.000 1.248 140 I HN -0.348 nan 8.210 nan 0.000 0.424 141 V N 6.016 125.959 119.914 0.049 0.000 2.409 141 V HA 0.329 4.455 4.120 0.011 0.000 0.290 141 V C -2.364 173.776 176.094 0.075 0.000 1.017 141 V CA -1.513 60.837 62.300 0.082 0.000 0.841 141 V CB 1.777 33.656 31.823 0.092 0.000 1.003 141 V HN 0.557 nan 8.190 nan 0.000 0.426 142 P HA 0.172 nan 4.420 nan 0.000 0.268 142 P C -0.387 176.982 177.300 0.114 0.000 1.541 142 P CA 0.210 63.385 63.100 0.125 0.000 1.093 142 P CB 0.944 32.804 31.700 0.267 0.000 1.551 143 V N 1.456 121.416 119.914 0.076 0.000 2.769 143 V HA 0.904 5.030 4.120 0.011 0.000 0.312 143 V C 0.504 176.626 176.094 0.046 0.000 1.058 143 V CA -0.758 61.583 62.300 0.068 0.000 0.952 143 V CB 1.592 33.453 31.823 0.063 0.000 1.019 143 V HN 0.408 nan 8.190 nan 0.000 0.445 144 G N 1.774 110.599 108.800 0.042 0.000 2.563 144 G HA2 0.421 4.388 3.960 0.011 0.000 0.283 144 G HA3 0.421 4.388 3.960 0.011 0.000 0.283 144 G C 0.275 175.183 174.900 0.014 0.000 1.309 144 G CA 0.188 45.303 45.100 0.026 0.000 1.022 144 G HN 0.945 nan 8.290 nan 0.000 0.501 145 E N 0.173 120.377 120.200 0.007 0.000 2.150 145 E HA -0.077 4.279 4.350 0.011 0.000 0.193 145 E C 1.871 178.464 176.600 -0.012 0.000 0.985 145 E CA 1.408 57.807 56.400 -0.001 0.000 0.814 145 E CB -0.100 29.600 29.700 0.000 0.000 0.752 145 E HN 0.583 nan 8.360 nan 0.000 0.466 146 D N 0.780 121.174 120.400 -0.010 0.000 2.218 146 D HA -0.190 4.456 4.640 0.011 0.000 0.204 146 D C 1.617 177.884 176.300 -0.054 0.000 0.976 146 D CA 0.966 54.952 54.000 -0.024 0.000 0.853 146 D CB -0.213 40.583 40.800 -0.008 0.000 0.939 146 D HN 0.116 nan 8.370 nan 0.000 0.481 147 Q N 0.009 119.792 119.800 -0.029 0.000 2.134 147 Q HA 0.015 4.361 4.340 0.011 0.000 0.195 147 Q C 1.888 177.851 176.000 -0.062 0.000 0.958 147 Q CA 0.545 56.327 55.803 -0.035 0.000 0.840 147 Q CB -0.182 28.590 28.738 0.056 0.000 0.918 147 Q HN 0.170 nan 8.270 nan 0.000 0.467 148 K N 1.679 122.066 120.400 -0.022 0.000 2.393 148 K HA -0.339 3.988 4.320 0.011 0.000 0.213 148 K C 1.838 178.422 176.600 -0.027 0.000 0.942 148 K CA 2.539 58.818 56.287 -0.014 0.000 0.932 148 K CB -0.609 31.881 32.500 -0.016 0.000 1.087 148 K HN 0.241 nan 8.250 nan 0.000 0.504 149 Q N -1.222 118.530 119.800 -0.080 0.000 2.173 149 Q HA -0.270 4.077 4.340 0.011 0.000 0.208 149 Q C 1.762 177.740 176.000 -0.037 0.000 0.989 149 Q CA 2.046 57.795 55.803 -0.091 0.000 0.872 149 Q CB -0.185 28.459 28.738 -0.157 0.000 0.909 149 Q HN 0.633 nan 8.270 nan 0.000 0.420 150 H N -0.040 119.026 119.070 -0.006 0.000 2.395 150 H HA -0.051 4.512 4.556 0.011 0.000 0.299 150 H C 2.074 177.377 175.328 -0.041 0.000 1.070 150 H CA 1.030 57.062 56.048 -0.027 0.000 1.356 150 H CB -0.026 29.737 29.762 0.001 0.000 1.401 150 H HN 0.276 nan 8.280 nan 0.000 0.524 151 I N 1.144 121.777 120.570 0.105 0.000 2.567 151 I HA -0.152 4.025 4.170 0.011 0.000 0.257 151 I C 2.016 178.138 176.117 0.008 0.000 1.184 151 I CA 0.788 62.111 61.300 0.038 0.000 1.451 151 I CB -0.596 37.424 38.000 0.033 0.000 1.089 151 I HN 0.189 nan 8.210 nan 0.000 0.441 152 E N 0.642 120.849 120.200 0.012 0.000 2.047 152 E HA -0.196 4.161 4.350 0.011 0.000 0.191 152 E C 2.185 178.774 176.600 -0.020 0.000 0.987 152 E CA 0.868 57.265 56.400 -0.005 0.000 0.799 152 E CB -0.449 29.249 29.700 -0.004 0.000 0.752 152 E HN 0.306 nan 8.360 nan 0.000 0.449 153 L N 1.357 122.569 121.223 -0.018 0.000 1.955 153 L HA -0.194 4.152 4.340 0.011 0.000 0.213 153 L C 2.651 179.469 176.870 -0.088 0.000 1.072 153 L CA 2.829 57.637 54.840 -0.054 0.000 0.755 153 L CB -1.417 40.606 42.059 -0.060 0.000 0.888 153 L HN 0.269 nan 8.230 nan 0.000 0.432 154 T N -2.057 112.438 114.554 -0.099 0.000 2.822 154 T HA -0.260 4.096 4.350 0.011 0.000 0.270 154 T C 2.029 176.647 174.700 -0.136 0.000 1.064 154 T CA 1.643 63.653 62.100 -0.151 0.000 1.131 154 T CB -0.412 68.360 68.868 -0.159 0.000 0.858 154 T HN 0.461 nan 8.240 nan 0.000 0.483 155 R N 0.642 121.093 120.500 -0.081 0.000 2.066 155 R HA -0.021 4.326 4.340 0.011 0.000 0.232 155 R C 2.349 178.619 176.300 -0.051 0.000 1.131 155 R CA 1.717 57.783 56.100 -0.056 0.000 0.955 155 R CB -0.353 29.930 30.300 -0.027 0.000 0.851 155 R HN 0.444 nan 8.270 nan 0.000 0.432 156 D N 0.769 121.136 120.400 -0.053 0.000 2.077 156 D HA -0.148 4.498 4.640 0.011 0.000 0.193 156 D C 2.010 178.275 176.300 -0.058 0.000 0.989 156 D CA 1.129 55.100 54.000 -0.047 0.000 0.831 156 D CB -0.429 40.337 40.800 -0.055 0.000 0.979 156 D HN 0.052 nan 8.370 nan 0.000 0.449 157 L N 0.737 121.899 121.223 -0.102 0.000 1.991 157 L HA -0.315 4.032 4.340 0.011 0.000 0.221 157 L C 2.558 179.402 176.870 -0.043 0.000 1.079 157 L CA 1.665 56.441 54.840 -0.107 0.000 0.778 157 L CB -0.739 41.214 42.059 -0.176 0.000 0.893 157 L HN 0.019 nan 8.230 nan 0.000 0.437 158 A N 0.041 122.785 122.820 -0.126 0.000 1.884 158 A HA -0.341 3.985 4.320 0.011 0.000 0.219 158 A C 2.211 179.885 177.584 0.150 0.000 1.197 158 A CA 2.404 54.398 52.037 -0.070 0.000 0.637 158 A CB -0.741 18.174 19.000 -0.141 0.000 0.827 158 A HN 0.531 nan 8.150 nan 0.000 0.450 159 E N -0.661 119.587 120.200 0.080 0.000 2.204 159 E HA -0.184 4.173 4.350 0.011 0.000 0.194 159 E C 2.160 178.829 176.600 0.115 0.000 0.989 159 E CA 1.294 57.751 56.400 0.096 0.000 0.824 159 E CB -0.120 29.609 29.700 0.048 0.000 0.756 159 E HN 0.610 nan 8.360 nan 0.000 0.477 160 R N -0.852 119.709 120.500 0.102 0.000 2.062 160 R HA -0.100 4.246 4.340 0.011 0.000 0.229 160 R C 2.160 178.565 176.300 0.175 0.000 1.128 160 R CA 1.394 57.546 56.100 0.087 0.000 0.960 160 R CB -0.431 29.878 30.300 0.014 0.000 0.855 160 R HN 0.292 nan 8.270 nan 0.000 0.432 161 F N 1.726 121.760 119.950 0.140 0.000 2.102 161 F HA -0.225 4.309 4.527 0.011 0.000 0.298 161 F C 1.777 177.735 175.800 0.264 0.000 1.105 161 F CA 1.923 60.091 58.000 0.280 0.000 1.239 161 F CB -0.233 38.981 39.000 0.356 0.000 0.991 161 F HN 0.106 nan 8.300 nan 0.000 0.474 162 N N 0.530 119.552 118.700 0.538 0.000 2.094 162 N HA -0.198 4.548 4.740 0.011 0.000 0.191 162 N C 1.600 177.214 175.510 0.173 0.000 1.023 162 N CA 1.709 54.961 53.050 0.337 0.000 0.857 162 N CB -0.229 38.403 38.487 0.241 0.000 1.013 162 N HN 0.350 nan 8.380 nan 0.000 0.426 163 K N 0.005 120.474 120.400 0.116 0.000 2.076 163 K HA 0.089 4.415 4.320 0.011 0.000 0.204 163 K C 2.001 178.573 176.600 -0.047 0.000 1.051 163 K CA 0.574 56.880 56.287 0.032 0.000 0.949 163 K CB 0.033 32.546 32.500 0.021 0.000 0.726 163 K HN 0.139 nan 8.250 nan 0.000 0.443 164 R N -0.177 120.260 120.500 -0.107 0.000 2.073 164 R HA -0.077 4.270 4.340 0.011 0.000 0.229 164 R C 1.492 177.465 176.300 -0.543 0.000 1.120 164 R CA 1.458 57.338 56.100 -0.367 0.000 0.967 164 R CB 0.041 30.015 30.300 -0.544 0.000 0.862 164 R HN 0.285 nan 8.270 nan 0.000 0.436 165 Y N -1.320 118.829 120.300 -0.251 0.000 2.430 165 Y HA 0.346 4.902 4.550 0.011 0.000 0.248 165 Y C 0.803 176.658 175.900 -0.076 0.000 1.108 165 Y CA 0.279 58.239 58.100 -0.233 0.000 1.264 165 Y CB 1.357 39.520 38.460 -0.494 0.000 1.172 165 Y HN 0.167 nan 8.280 nan 0.000 0.520 166 G N 0.894 109.765 108.800 0.119 0.000 2.465 166 G HA2 -0.088 3.878 3.960 0.011 0.000 0.681 166 G HA3 -0.088 3.878 3.960 0.011 0.000 0.681 166 G C -1.336 173.634 174.900 0.117 0.000 1.340 166 G CA -1.267 43.890 45.100 0.094 0.000 0.884 166 G HN 0.022 nan 8.290 nan 0.000 0.650 167 E N -0.153 120.088 120.200 0.070 0.000 2.585 167 E HA 0.365 4.721 4.350 0.011 0.000 0.252 167 E C 1.014 177.615 176.600 0.002 0.000 0.981 167 E CA 0.789 57.221 56.400 0.053 0.000 0.943 167 E CB 0.469 30.189 29.700 0.034 0.000 0.923 167 E HN 0.674 nan 8.360 nan 0.000 0.486 168 L N 4.100 125.289 121.223 -0.057 0.000 2.627 168 L HA 0.276 4.622 4.340 0.011 0.000 0.253 168 L C -0.548 176.125 176.870 -0.328 0.000 1.042 168 L CA -0.179 54.501 54.840 -0.266 0.000 1.110 168 L CB 0.353 42.122 42.059 -0.483 0.000 2.151 168 L HN 0.424 nan 8.230 nan 0.000 0.539 169 F N 0.766 120.671 119.950 -0.076 0.000 2.397 169 F HA 0.399 4.933 4.527 0.010 0.000 0.331 169 F C 0.640 176.410 175.800 -0.050 0.000 1.090 169 F CA -0.428 57.507 58.000 -0.108 0.000 1.065 169 F CB 1.474 40.380 39.000 -0.157 0.000 1.184 169 F HN -0.277 nan 8.300 nan 0.000 0.499 170 T N 3.764 118.422 114.554 0.173 0.000 2.845 170 T HA 0.430 4.787 4.350 0.011 0.000 0.288 170 T C -0.190 174.552 174.700 0.070 0.000 0.980 170 T CA -0.316 61.842 62.100 0.096 0.000 1.071 170 T CB 0.355 69.269 68.868 0.076 0.000 0.941 170 T HN 0.127 nan 8.240 nan 0.000 0.487 171 I N 7.648 128.251 120.570 0.054 0.000 2.379 171 I HA 0.228 4.405 4.170 0.011 0.000 0.290 171 I C -1.313 174.815 176.117 0.018 0.000 1.063 171 I CA -2.308 59.007 61.300 0.025 0.000 1.351 171 I CB 0.129 38.146 38.000 0.028 0.000 1.410 171 I HN 0.435 nan 8.210 nan 0.000 0.505 172 P HA 0.171 nan 4.420 nan 0.000 0.275 172 P C -0.730 176.578 177.300 0.013 0.000 1.270 172 P CA -0.475 62.630 63.100 0.009 0.000 0.791 172 P CB 0.988 32.682 31.700 -0.010 0.000 1.089 173 E N -1.067 119.146 120.200 0.021 0.000 2.278 173 E HA 0.537 4.894 4.350 0.011 0.000 0.272 173 E C -1.382 175.232 176.600 0.022 0.000 0.890 173 E CA -0.946 55.467 56.400 0.021 0.000 0.770 173 E CB 1.466 31.181 29.700 0.026 0.000 1.212 173 E HN 0.458 nan 8.360 nan 0.000 0.415 174 A N 5.235 128.068 122.820 0.021 0.000 2.415 174 A HA 0.336 4.663 4.320 0.011 0.000 0.309 174 A C -0.055 177.542 177.584 0.021 0.000 1.356 174 A CA -0.319 51.733 52.037 0.025 0.000 0.998 174 A CB 0.155 19.170 19.000 0.025 0.000 1.145 174 A HN 0.600 nan 8.150 nan 0.000 0.545 175 R N 2.357 122.870 120.500 0.020 0.000 2.536 175 R HA 0.622 4.969 4.340 0.011 0.000 0.279 175 R C -0.905 175.403 176.300 0.013 0.000 1.001 175 R CA -0.533 55.574 56.100 0.011 0.000 1.027 175 R CB 0.742 31.040 30.300 -0.003 0.000 1.096 175 R HN 0.607 nan 8.270 nan 0.000 0.502 176 I N 3.023 123.595 120.570 0.004 0.000 3.076 176 I HA 0.410 4.587 4.170 0.011 0.000 0.313 176 I C -1.915 174.188 176.117 -0.023 0.000 1.053 176 I CA -2.481 58.818 61.300 -0.001 0.000 1.048 176 I CB 1.450 39.450 38.000 0.000 0.000 1.264 176 I HN 0.603 nan 8.210 nan 0.000 0.498 177 P HA 0.155 nan 4.420 nan 0.000 0.274 177 P C -1.328 175.939 177.300 -0.054 0.000 1.256 177 P CA -0.535 62.523 63.100 -0.070 0.000 0.795 177 P CB 0.357 32.018 31.700 -0.065 0.000 1.038 178 K N 1.340 121.699 120.400 -0.069 0.000 2.402 178 K HA 0.154 4.480 4.320 0.011 0.000 0.285 178 K C -0.769 175.810 176.600 -0.036 0.000 1.054 178 K CA -0.047 56.212 56.287 -0.047 0.000 1.001 178 K CB -0.914 31.555 32.500 -0.052 0.000 0.946 178 K HN 0.221 nan 8.250 nan 0.000 0.473 179 V N 2.613 122.514 119.914 -0.023 0.000 2.655 179 V HA 0.530 4.657 4.120 0.011 0.000 0.300 179 V C 1.265 177.351 176.094 -0.013 0.000 1.044 179 V CA 0.480 62.771 62.300 -0.015 0.000 1.095 179 V CB 0.420 32.239 31.823 -0.008 0.000 0.952 179 V HN 0.916 nan 8.190 nan 0.000 0.485 180 G N 2.873 111.670 108.800 -0.005 0.000 3.180 180 G HA2 -0.006 3.960 3.960 0.011 0.000 0.197 180 G HA3 -0.006 3.960 3.960 0.011 0.000 0.197 180 G C 0.676 175.585 174.900 0.016 0.000 1.149 180 G CA -0.042 45.057 45.100 -0.001 0.000 0.847 180 G HN 1.782 nan 8.290 nan 0.000 0.469 181 A N 1.499 124.323 122.820 0.006 0.000 3.077 181 A HA 0.621 4.948 4.320 0.011 0.000 0.255 181 A C 0.657 178.251 177.584 0.017 0.000 1.728 181 A CA 0.047 52.093 52.037 0.015 0.000 1.383 181 A CB -0.325 18.672 19.000 -0.006 0.000 1.097 181 A HN 0.194 nan 8.150 nan 0.000 0.634 182 R N 2.012 122.531 120.500 0.032 0.000 2.230 182 R HA 0.246 4.593 4.340 0.011 0.000 0.337 182 R C -0.557 175.767 176.300 0.040 0.000 1.063 182 R CA -0.537 55.581 56.100 0.029 0.000 0.935 182 R CB 0.406 30.724 30.300 0.030 0.000 1.121 182 R HN 0.423 nan 8.270 nan 0.000 0.486 183 I N 5.717 126.309 120.570 0.037 0.000 2.347 183 I HA 0.078 4.255 4.170 0.011 0.000 0.294 183 I C 0.998 177.139 176.117 0.041 0.000 1.090 183 I CA -0.092 61.234 61.300 0.045 0.000 1.314 183 I CB 0.116 38.146 38.000 0.050 0.000 1.423 183 I HN 0.264 nan 8.210 nan 0.000 0.503 184 M N 3.387 123.008 119.600 0.034 0.000 2.114 184 M HA 0.154 4.640 4.480 0.011 0.000 0.293 184 M C 0.924 177.241 176.300 0.030 0.000 1.201 184 M CA -0.162 55.153 55.300 0.025 0.000 1.107 184 M CB 0.130 32.735 32.600 0.008 0.000 1.405 184 M HN 0.552 nan 8.290 nan 0.000 0.486 185 S N -0.178 115.538 115.700 0.026 0.000 2.584 185 S HA 0.207 4.684 4.470 0.011 0.000 0.270 185 S C 1.233 175.836 174.600 0.006 0.000 1.346 185 S CA -0.500 57.718 58.200 0.029 0.000 1.018 185 S CB 0.377 63.593 63.200 0.025 0.000 0.899 185 S HN 0.572 nan 8.310 nan 0.000 0.542 186 L N 3.255 124.476 121.223 -0.003 0.000 2.162 186 L HA 0.025 4.372 4.340 0.011 0.000 0.205 186 L C 2.220 179.070 176.870 -0.033 0.000 1.086 186 L CA 0.956 55.784 54.840 -0.021 0.000 0.778 186 L CB -0.578 41.461 42.059 -0.033 0.000 0.928 186 L HN 0.782 nan 8.230 nan 0.000 0.446 187 V N -4.385 115.507 119.914 -0.036 0.000 3.506 187 V HA 0.134 4.261 4.120 0.011 0.000 0.263 187 V C 0.132 176.210 176.094 -0.027 0.000 1.203 187 V CA 0.404 62.682 62.300 -0.036 0.000 1.133 187 V CB 0.067 31.864 31.823 -0.044 0.000 0.802 187 V HN 0.292 nan 8.190 nan 0.000 0.459 188 D N 1.061 121.449 120.400 -0.020 0.000 2.337 188 D HA 0.281 4.927 4.640 0.011 0.000 0.238 188 D C -2.166 174.125 176.300 -0.015 0.000 1.331 188 D CA -1.406 52.584 54.000 -0.016 0.000 0.967 188 D CB 2.058 42.854 40.800 -0.007 0.000 1.382 188 D HN 0.147 nan 8.370 nan 0.000 0.549 189 P HA -0.117 nan 4.420 nan 0.000 0.234 189 P C 0.872 178.158 177.300 -0.024 0.000 1.162 189 P CA 0.932 64.012 63.100 -0.034 0.000 0.759 189 P CB 0.184 31.849 31.700 -0.058 0.000 0.813 190 T N -4.340 110.205 114.554 -0.015 0.000 3.034 190 T HA 0.119 4.475 4.350 0.011 0.000 0.248 190 T C 0.964 175.665 174.700 0.002 0.000 1.040 190 T CA -0.047 62.048 62.100 -0.008 0.000 1.107 190 T CB -0.034 68.829 68.868 -0.008 0.000 0.932 190 T HN 0.017 nan 8.240 nan 0.000 0.474 191 K N 2.051 122.454 120.400 0.004 0.000 2.270 191 K HA 0.271 4.598 4.320 0.011 0.000 0.276 191 K C 0.008 176.620 176.600 0.021 0.000 1.023 191 K CA -0.490 55.805 56.287 0.013 0.000 0.955 191 K CB 0.742 33.251 32.500 0.016 0.000 0.975 191 K HN 0.143 nan 8.250 nan 0.000 0.471 192 K N 3.637 124.052 120.400 0.025 0.000 2.202 192 K HA 0.070 4.397 4.320 0.011 0.000 0.264 192 K C -0.138 176.489 176.600 0.045 0.000 1.010 192 K CA -0.310 55.995 56.287 0.030 0.000 0.940 192 K CB 0.736 33.251 32.500 0.025 0.000 0.983 192 K HN 0.580 nan 8.250 nan 0.000 0.475 193 M N 2.708 122.341 119.600 0.054 0.000 2.188 193 M HA 0.098 4.585 4.480 0.011 0.000 0.354 193 M C -1.115 175.225 176.300 0.067 0.000 1.342 193 M CA 0.548 55.899 55.300 0.086 0.000 1.117 193 M CB 0.719 33.375 32.600 0.094 0.000 1.670 193 M HN 0.558 nan 8.290 nan 0.000 0.466 194 S N 3.004 118.749 115.700 0.075 0.000 2.541 194 S HA 0.331 4.808 4.470 0.011 0.000 0.271 194 S C 0.229 174.747 174.600 -0.136 0.000 1.133 194 S CA -0.873 57.321 58.200 -0.010 0.000 0.876 194 S CB 2.204 65.406 63.200 0.003 0.000 1.105 194 S HN 0.789 nan 8.310 nan 0.000 0.470 195 K N 0.981 121.221 120.400 -0.266 0.000 2.103 195 K HA -0.096 4.230 4.320 0.011 0.000 0.207 195 K C 1.679 178.103 176.600 -0.294 0.000 1.048 195 K CA 1.687 57.680 56.287 -0.490 0.000 0.930 195 K CB -0.221 32.101 32.500 -0.296 0.000 0.716 195 K HN 0.632 nan 8.250 nan 0.000 0.444 196 S N 0.891 116.523 115.700 -0.114 0.000 2.727 196 S HA -0.056 4.420 4.470 0.011 0.000 0.226 196 S C 0.363 174.988 174.600 0.041 0.000 0.963 196 S CA -0.097 58.086 58.200 -0.027 0.000 0.950 196 S CB -0.298 62.891 63.200 -0.017 0.000 0.779 196 S HN 0.134 nan 8.310 nan 0.000 0.532 197 D N 2.892 123.360 120.400 0.113 0.000 2.350 197 D HA 0.149 4.795 4.640 0.011 0.000 0.249 197 D C -1.302 175.107 176.300 0.182 0.000 1.119 197 D CA -1.617 52.484 54.000 0.168 0.000 0.886 197 D CB 1.648 42.606 40.800 0.264 0.000 1.195 197 D HN 0.094 nan 8.370 nan 0.000 0.437 198 P HA -0.036 nan 4.420 nan 0.000 0.233 198 P C 0.034 177.370 177.300 0.060 0.000 1.167 198 P CA 0.320 63.465 63.100 0.076 0.000 0.770 198 P CB 0.366 32.090 31.700 0.040 0.000 0.837 199 N N 0.747 119.470 118.700 0.039 0.000 2.437 199 N HA 0.173 4.919 4.740 0.011 0.000 0.259 199 N C -1.855 173.551 175.510 -0.174 0.000 0.983 199 N CA -2.068 50.956 53.050 -0.042 0.000 0.937 199 N CB 1.775 40.230 38.487 -0.053 0.000 1.122 199 N HN -0.216 nan 8.380 nan 0.000 0.499 200 P HA -0.147 nan 4.420 nan 0.000 0.219 200 P C 0.278 177.165 177.300 -0.687 0.000 1.146 200 P CA 1.287 64.110 63.100 -0.463 0.000 0.808 200 P CB 0.236 31.836 31.700 -0.167 0.000 0.779 201 K N -0.918 119.256 120.400 -0.377 0.000 2.487 201 K HA 0.187 4.513 4.320 0.011 0.000 0.192 201 K C 1.682 178.121 176.600 -0.267 0.000 1.027 201 K CA 0.601 56.720 56.287 -0.279 0.000 1.054 201 K CB -0.114 32.296 32.500 -0.151 0.000 0.824 201 K HN 0.085 nan 8.250 nan 0.000 0.510 202 A N 1.030 123.647 122.820 -0.338 0.000 2.178 202 A HA 0.005 4.332 4.320 0.011 0.000 0.211 202 A C 0.357 177.884 177.584 -0.093 0.000 1.157 202 A CA 0.423 52.365 52.037 -0.158 0.000 0.780 202 A CB -0.193 18.777 19.000 -0.050 0.000 0.828 202 A HN 0.358 nan 8.150 nan 0.000 0.476 203 Y N -3.280 117.017 120.300 -0.005 0.000 2.588 203 Y HA 0.778 5.334 4.550 0.011 0.000 0.343 203 Y C -1.050 174.843 175.900 -0.011 0.000 1.065 203 Y CA -2.539 55.558 58.100 -0.005 0.000 1.038 203 Y CB 0.677 39.135 38.460 -0.003 0.000 1.297 203 Y HN -0.097 nan 8.280 nan 0.000 0.467 204 I N 2.316 123.015 120.570 0.216 0.000 2.406 204 I HA 0.397 4.573 4.170 0.011 0.000 0.290 204 I C -0.508 175.698 176.117 0.148 0.000 0.999 204 I CA -0.719 60.659 61.300 0.129 0.000 1.124 204 I CB 2.253 40.278 38.000 0.042 0.000 1.289 204 I HN 0.717 nan 8.210 nan 0.000 0.441 205 T N 6.251 120.879 114.554 0.123 0.000 2.882 205 T HA 0.311 4.668 4.350 0.011 0.000 0.287 205 T C 1.538 176.209 174.700 -0.048 0.000 0.992 205 T CA -0.519 61.601 62.100 0.032 0.000 1.076 205 T CB 1.298 70.185 68.868 0.032 0.000 0.961 205 T HN 0.433 nan 8.240 nan 0.000 0.490 206 L N 2.323 123.482 121.223 -0.108 0.000 2.270 206 L HA -0.090 4.257 4.340 0.011 0.000 0.217 206 L C 1.566 178.330 176.870 -0.177 0.000 1.107 206 L CA 1.332 56.065 54.840 -0.177 0.000 0.772 206 L CB -0.434 41.485 42.059 -0.234 0.000 0.902 206 L HN 0.597 nan 8.230 nan 0.000 0.439 207 L N -1.330 119.792 121.223 -0.168 0.000 2.818 207 L HA 0.183 4.529 4.340 0.011 0.000 0.243 207 L C -0.050 176.782 176.870 -0.064 0.000 1.185 207 L CA -0.391 54.352 54.840 -0.161 0.000 0.988 207 L CB -0.093 41.811 42.059 -0.257 0.000 1.292 207 L HN 0.032 nan 8.230 nan 0.000 0.519 208 D N 2.083 122.457 120.400 -0.042 0.000 2.390 208 D HA 0.063 4.710 4.640 0.011 0.000 0.249 208 D C -0.033 176.259 176.300 -0.013 0.000 1.144 208 D CA 0.121 54.114 54.000 -0.012 0.000 0.880 208 D CB 1.381 42.179 40.800 -0.003 0.000 1.182 208 D HN 0.266 nan 8.370 nan 0.000 0.451 209 D N 0.404 120.803 120.400 -0.000 0.000 2.357 209 D HA 0.264 4.910 4.640 0.011 0.000 0.242 209 D C 1.100 177.394 176.300 -0.010 0.000 1.153 209 D CA -0.614 53.386 54.000 0.000 0.000 0.918 209 D CB 0.861 41.666 40.800 0.009 0.000 1.181 209 D HN 0.209 nan 8.370 nan 0.000 0.435 210 A N 1.959 124.771 122.820 -0.012 0.000 1.882 210 A HA -0.388 3.939 4.320 0.011 0.000 0.220 210 A C 2.009 179.584 177.584 -0.016 0.000 1.253 210 A CA 2.674 54.701 52.037 -0.017 0.000 0.664 210 A CB -1.209 17.782 19.000 -0.016 0.000 0.838 210 A HN 0.824 nan 8.150 nan 0.000 0.460 211 K N -1.409 118.985 120.400 -0.011 0.000 2.059 211 K HA -0.221 4.105 4.320 0.011 0.000 0.212 211 K C 2.015 178.608 176.600 -0.012 0.000 1.050 211 K CA 2.224 58.506 56.287 -0.009 0.000 0.927 211 K CB -0.519 31.978 32.500 -0.006 0.000 0.714 211 K HN 0.531 nan 8.250 nan 0.000 0.447 212 T N 1.621 116.168 114.554 -0.012 0.000 2.746 212 T HA -0.091 4.265 4.350 0.011 0.000 0.267 212 T C 1.886 176.572 174.700 -0.023 0.000 1.039 212 T CA 1.579 63.669 62.100 -0.016 0.000 1.142 212 T CB -0.173 68.688 68.868 -0.011 0.000 0.866 212 T HN 0.239 nan 8.240 nan 0.000 0.444 213 I N 0.851 121.407 120.570 -0.022 0.000 2.226 213 I HA -0.162 4.015 4.170 0.011 0.000 0.245 213 I C 2.705 178.806 176.117 -0.028 0.000 1.100 213 I CA 1.384 62.667 61.300 -0.028 0.000 1.374 213 I CB -0.412 37.568 38.000 -0.033 0.000 1.057 213 I HN 0.285 nan 8.210 nan 0.000 0.413 214 E N 1.522 121.707 120.200 -0.024 0.000 2.031 214 E HA -0.264 4.092 4.350 0.011 0.000 0.193 214 E C 2.308 178.899 176.600 -0.015 0.000 0.994 214 E CA 1.341 57.730 56.400 -0.019 0.000 0.800 214 E CB -0.008 29.684 29.700 -0.014 0.000 0.752 214 E HN 0.175 nan 8.360 nan 0.000 0.447 215 K N 0.775 121.165 120.400 -0.016 0.000 2.063 215 K HA -0.234 4.093 4.320 0.011 0.000 0.208 215 K C 1.923 178.508 176.600 -0.024 0.000 1.048 215 K CA 1.646 57.923 56.287 -0.017 0.000 0.928 215 K CB -0.037 32.452 32.500 -0.019 0.000 0.713 215 K HN 0.046 nan 8.250 nan 0.000 0.442 216 K N 0.310 120.690 120.400 -0.034 0.000 2.025 216 K HA -0.062 4.265 4.320 0.011 0.000 0.207 216 K C 2.205 178.786 176.600 -0.032 0.000 1.049 216 K CA 1.031 57.290 56.287 -0.046 0.000 0.933 216 K CB -0.089 32.373 32.500 -0.064 0.000 0.714 216 K HN 0.122 nan 8.250 nan 0.000 0.438 217 I N 2.043 122.600 120.570 -0.022 0.000 2.226 217 I HA -0.260 3.916 4.170 0.011 0.000 0.245 217 I C 2.066 178.187 176.117 0.006 0.000 1.100 217 I CA 1.493 62.788 61.300 -0.008 0.000 1.374 217 I CB -0.709 37.284 38.000 -0.013 0.000 1.057 217 I HN 0.200 nan 8.210 nan 0.000 0.413 218 K N 0.489 120.893 120.400 0.005 0.000 2.063 218 K HA -0.141 4.185 4.320 0.011 0.000 0.208 218 K C 2.121 178.729 176.600 0.013 0.000 1.048 218 K CA 1.666 57.964 56.287 0.018 0.000 0.928 218 K CB -0.138 32.370 32.500 0.014 0.000 0.713 218 K HN 0.247 nan 8.250 nan 0.000 0.442 219 S N 0.906 116.604 115.700 -0.004 0.000 2.461 219 S HA 0.039 4.515 4.470 0.011 0.000 0.228 219 S C 0.787 175.377 174.600 -0.017 0.000 1.005 219 S CA 0.202 58.395 58.200 -0.012 0.000 0.942 219 S CB -0.087 63.097 63.200 -0.026 0.000 0.776 219 S HN 0.405 nan 8.310 nan 0.000 0.514 220 A N 2.460 125.269 122.820 -0.017 0.000 2.632 220 A HA 0.174 4.501 4.320 0.011 0.000 0.231 220 A C 0.657 178.219 177.584 -0.036 0.000 1.027 220 A CA 0.044 52.066 52.037 -0.025 0.000 0.759 220 A CB -0.307 18.686 19.000 -0.012 0.000 0.939 220 A HN 0.586 nan 8.150 nan 0.000 0.505 221 V N 1.953 121.838 119.914 -0.049 0.000 2.583 221 V HA 0.708 4.835 4.120 0.011 0.000 0.287 221 V C 0.414 176.446 176.094 -0.103 0.000 1.051 221 V CA 0.250 62.515 62.300 -0.057 0.000 1.010 221 V CB 0.430 32.223 31.823 -0.049 0.000 0.988 221 V HN 1.355 nan 8.190 nan 0.000 0.478 222 T N 1.603 116.093 114.554 -0.108 0.000 2.724 222 T HA 0.715 5.072 4.350 0.011 0.000 0.274 222 T C -0.474 174.176 174.700 -0.084 0.000 0.984 222 T CA -0.147 61.833 62.100 -0.200 0.000 1.024 222 T CB 1.681 70.365 68.868 -0.307 0.000 1.320 222 T HN 0.909 nan 8.240 nan 0.000 0.555 223 D N -0.627 119.753 120.400 -0.034 0.000 2.589 223 D HA 0.572 5.218 4.640 0.011 0.000 0.268 223 D C 0.433 176.823 176.300 0.151 0.000 1.182 223 D CA -0.864 53.165 54.000 0.049 0.000 1.087 223 D CB 0.392 41.207 40.800 0.026 0.000 1.186 223 D HN 0.365 nan 8.370 nan 0.000 0.620 224 S N -1.913 113.842 115.700 0.093 0.000 2.603 224 S HA 0.022 4.499 4.470 0.011 0.000 0.232 224 S C 1.184 175.797 174.600 0.021 0.000 1.016 224 S CA -0.337 57.899 58.200 0.059 0.000 0.976 224 S CB -0.128 63.087 63.200 0.025 0.000 0.921 224 S HN 0.595 nan 8.310 nan 0.000 0.516 225 E N 1.791 122.017 120.200 0.043 0.000 2.268 225 E HA -0.053 4.304 4.350 0.011 0.000 0.195 225 E C 1.466 178.022 176.600 -0.073 0.000 0.995 225 E CA 0.887 57.289 56.400 0.002 0.000 0.836 225 E CB -0.305 29.410 29.700 0.026 0.000 0.763 225 E HN 0.506 nan 8.360 nan 0.000 0.491 226 G N 1.090 109.793 108.800 -0.162 0.000 2.175 226 G HA2 -0.332 3.635 3.960 0.011 0.000 0.265 226 G HA3 -0.332 3.635 3.960 0.011 0.000 0.265 226 G C 0.370 174.926 174.900 -0.574 0.000 0.979 226 G CA 0.985 45.688 45.100 -0.661 0.000 0.663 226 G HN 0.541 nan 8.290 nan 0.000 0.533 227 T N -1.505 112.965 114.554 -0.140 0.000 2.823 227 T HA 0.676 5.032 4.350 0.011 0.000 0.279 227 T C 0.353 175.134 174.700 0.134 0.000 0.998 227 T CA -1.134 60.948 62.100 -0.031 0.000 0.994 227 T CB 1.726 70.586 68.868 -0.013 0.000 0.960 227 T HN 0.322 nan 8.240 nan 0.000 0.448 228 I N 3.714 124.334 120.570 0.084 0.000 2.352 228 I HA 0.279 4.456 4.170 0.011 0.000 0.303 228 I C 0.745 176.837 176.117 -0.042 0.000 1.194 228 I CA 0.325 61.593 61.300 -0.053 0.000 1.518 228 I CB -1.088 36.816 38.000 -0.158 0.000 1.489 228 I HN 0.696 nan 8.210 nan 0.000 0.702 229 R N 4.419 124.896 120.500 -0.039 0.000 2.621 229 R HA 0.278 4.625 4.340 0.011 0.000 0.284 229 R C -1.356 174.946 176.300 0.003 0.000 0.998 229 R CA -0.771 55.334 56.100 0.009 0.000 0.895 229 R CB 2.073 32.387 30.300 0.023 0.000 1.195 229 R HN 0.222 nan 8.270 nan 0.000 0.450 230 Y N 2.562 122.838 120.300 -0.041 0.000 2.465 230 Y HA 0.146 4.706 4.550 0.016 0.000 0.331 230 Y C -0.794 175.090 175.900 -0.027 0.000 1.102 230 Y CA 0.821 58.898 58.100 -0.038 0.000 1.358 230 Y CB 0.763 39.209 38.460 -0.022 0.000 1.213 230 Y HN 0.556 nan 8.280 nan 0.000 0.525 231 D N 5.455 125.733 120.400 -0.202 0.000 2.319 231 D HA 0.182 4.828 4.640 0.011 0.000 0.237 231 D C 0.408 176.616 176.300 -0.155 0.000 1.353 231 D CA -0.431 53.535 54.000 -0.056 0.000 0.992 231 D CB 1.006 41.768 40.800 -0.063 0.000 1.368 231 D HN 0.387 nan 8.370 nan 0.000 0.564 232 K N 1.034 121.433 120.400 -0.001 0.000 2.001 232 K HA -0.136 4.191 4.320 0.011 0.000 0.223 232 K C 0.996 177.567 176.600 -0.049 0.000 1.055 232 K CA 1.431 57.715 56.287 -0.005 0.000 0.965 232 K CB -0.095 32.470 32.500 0.109 0.000 0.730 232 K HN 0.615 nan 8.250 nan 0.000 0.449 233 E N -0.720 119.470 120.200 -0.017 0.000 2.322 233 E HA 0.372 4.729 4.350 0.011 0.000 0.257 233 E C 0.865 177.442 176.600 -0.038 0.000 1.155 233 E CA 0.452 56.837 56.400 -0.025 0.000 0.936 233 E CB 0.935 30.631 29.700 -0.007 0.000 1.130 233 E HN 0.213 nan 8.360 nan 0.000 0.465 234 A N 1.239 124.037 122.820 -0.036 0.000 1.345 234 A HA -0.293 4.034 4.320 0.011 0.000 0.221 234 A C 0.562 178.112 177.584 -0.057 0.000 0.422 234 A CA 1.746 53.762 52.037 -0.036 0.000 1.098 234 A CB -1.725 17.260 19.000 -0.024 0.000 1.468 234 A HN 0.568 nan 8.150 nan 0.000 0.722 235 K N 0.007 120.352 120.400 -0.091 0.000 2.602 235 K HA 0.429 4.755 4.320 0.011 0.000 0.201 235 K C -2.526 173.954 176.600 -0.201 0.000 1.070 235 K CA -1.313 54.893 56.287 -0.136 0.000 1.026 235 K CB 1.478 33.893 32.500 -0.143 0.000 1.534 235 K HN 0.390 nan 8.250 nan 0.000 0.560 236 P HA -0.144 nan 4.420 nan 0.000 0.212 236 P C 1.564 178.748 177.300 -0.194 0.000 1.180 236 P CA 1.022 64.022 63.100 -0.166 0.000 0.902 236 P CB 0.209 31.849 31.700 -0.100 0.000 0.778 237 G N 0.905 109.607 108.800 -0.163 0.000 2.681 237 G HA2 -0.319 3.648 3.960 0.011 0.000 0.220 237 G HA3 -0.319 3.648 3.960 0.011 0.000 0.220 237 G C 1.539 176.300 174.900 -0.232 0.000 1.210 237 G CA 1.010 46.008 45.100 -0.170 0.000 0.783 237 G HN 0.126 nan 8.290 nan 0.000 0.609 238 I N 1.207 121.575 120.570 -0.337 0.000 2.248 238 I HA -0.146 4.031 4.170 0.011 0.000 0.248 238 I C 2.905 178.810 176.117 -0.354 0.000 1.107 238 I CA 1.560 62.597 61.300 -0.438 0.000 1.373 238 I CB -0.908 36.775 38.000 -0.528 0.000 1.055 238 I HN 0.134 nan 8.210 nan 0.000 0.418 239 S N 0.543 115.991 115.700 -0.421 0.000 2.387 239 S HA -0.148 4.329 4.470 0.011 0.000 0.226 239 S C 1.714 176.164 174.600 -0.250 0.000 1.026 239 S CA 1.220 59.039 58.200 -0.635 0.000 0.972 239 S CB -0.250 62.269 63.200 -1.136 0.000 0.814 239 S HN 0.478 nan 8.310 nan 0.000 0.477 240 N N 1.677 120.285 118.700 -0.153 0.000 2.028 240 N HA -0.073 4.674 4.740 0.011 0.000 0.194 240 N C 1.538 177.073 175.510 0.042 0.000 1.050 240 N CA 1.165 54.199 53.050 -0.027 0.000 0.848 240 N CB -0.647 37.819 38.487 -0.034 0.000 1.038 240 N HN 0.079 nan 8.380 nan 0.000 0.423 241 L N 1.060 122.306 121.223 0.038 0.000 1.991 241 L HA -0.196 4.151 4.340 0.011 0.000 0.221 241 L C 2.430 179.457 176.870 0.262 0.000 1.079 241 L CA 1.435 56.374 54.840 0.164 0.000 0.778 241 L CB -1.366 40.839 42.059 0.244 0.000 0.893 241 L HN 0.329 nan 8.230 nan 0.000 0.437 242 L N -0.822 120.539 121.223 0.230 0.000 2.089 242 L HA -0.309 4.038 4.340 0.011 0.000 0.213 242 L C 2.376 179.406 176.870 0.267 0.000 1.079 242 L CA 1.263 56.268 54.840 0.274 0.000 0.758 242 L CB -0.497 41.689 42.059 0.212 0.000 0.891 242 L HN 0.440 nan 8.230 nan 0.000 0.433 243 N N -0.055 118.787 118.700 0.236 0.000 2.080 243 N HA -0.119 4.627 4.740 0.011 0.000 0.189 243 N C 1.860 177.467 175.510 0.162 0.000 1.036 243 N CA 1.319 54.487 53.050 0.196 0.000 0.846 243 N CB -0.179 38.413 38.487 0.175 0.000 1.015 243 N HN 0.270 nan 8.380 nan 0.000 0.423 244 I N 0.110 120.770 120.570 0.150 0.000 2.091 244 I HA -0.360 3.817 4.170 0.011 0.000 0.239 244 I C 2.132 178.330 176.117 0.134 0.000 1.061 244 I CA 1.354 62.724 61.300 0.116 0.000 1.317 244 I CB -0.510 37.544 38.000 0.090 0.000 1.031 244 I HN 0.106 nan 8.210 nan 0.000 0.401 245 Y N 1.473 121.796 120.300 0.038 0.000 2.040 245 Y HA -0.384 4.171 4.550 0.009 0.000 0.275 245 Y C 3.073 178.994 175.900 0.036 0.000 1.171 245 Y CA 1.931 60.033 58.100 0.004 0.000 1.123 245 Y CB -0.792 37.652 38.460 -0.027 0.000 0.963 245 Y HN 0.201 nan 8.280 nan 0.000 0.493 246 S N -0.919 114.987 115.700 0.342 0.000 2.398 246 S HA -0.275 4.202 4.470 0.011 0.000 0.220 246 S C 2.268 176.954 174.600 0.142 0.000 1.038 246 S CA 3.221 61.555 58.200 0.223 0.000 1.080 246 S CB -1.308 61.983 63.200 0.152 0.000 1.039 246 S HN 0.751 nan 8.310 nan 0.000 0.419 247 T N 1.223 115.838 114.554 0.102 0.000 2.714 247 T HA -0.165 4.192 4.350 0.011 0.000 0.268 247 T C 1.900 176.630 174.700 0.050 0.000 1.036 247 T CA 1.938 64.072 62.100 0.056 0.000 1.148 247 T CB -0.868 68.022 68.868 0.037 0.000 0.856 247 T HN 0.445 nan 8.240 nan 0.000 0.462 248 L N 1.329 122.588 121.223 0.060 0.000 2.102 248 L HA 0.031 4.378 4.340 0.011 0.000 0.202 248 L C 3.289 180.178 176.870 0.030 0.000 1.076 248 L CA 1.493 56.359 54.840 0.043 0.000 0.761 248 L CB -0.758 41.304 42.059 0.006 0.000 0.921 248 L HN 0.514 nan 8.230 nan 0.000 0.444 249 S N -0.498 115.229 115.700 0.044 0.000 2.436 249 S HA 0.015 4.492 4.470 0.011 0.000 0.228 249 S C 1.608 176.257 174.600 0.081 0.000 1.014 249 S CA 0.740 58.979 58.200 0.064 0.000 0.950 249 S CB 0.184 63.477 63.200 0.156 0.000 0.784 249 S HN 0.564 nan 8.310 nan 0.000 0.504 250 G N 0.514 109.365 108.800 0.086 0.000 2.141 250 G HA2 -0.201 3.765 3.960 0.011 0.000 0.231 250 G HA3 -0.201 3.765 3.960 0.011 0.000 0.231 250 G C -0.237 174.708 174.900 0.075 0.000 0.984 250 G CA 0.099 45.238 45.100 0.066 0.000 0.660 250 G HN 0.638 nan 8.290 nan 0.000 0.525 251 Q N 0.541 120.407 119.800 0.111 0.000 2.214 251 Q HA 0.614 4.961 4.340 0.011 0.000 0.251 251 Q C 0.722 176.773 176.000 0.085 0.000 0.936 251 Q CA -0.007 55.857 55.803 0.101 0.000 0.894 251 Q CB 1.598 30.417 28.738 0.135 0.000 1.252 251 Q HN 0.611 nan 8.270 nan 0.000 0.448 252 S N 0.560 116.295 115.700 0.058 0.000 2.603 252 S HA 0.216 4.692 4.470 0.011 0.000 0.268 252 S C 1.124 175.752 174.600 0.048 0.000 1.317 252 S CA -0.571 57.652 58.200 0.039 0.000 1.012 252 S CB 0.428 63.640 63.200 0.021 0.000 0.926 252 S HN 0.640 nan 8.310 nan 0.000 0.539 253 I N 1.036 121.624 120.570 0.030 0.000 2.163 253 I HA -0.182 3.995 4.170 0.011 0.000 0.243 253 I C 2.487 178.634 176.117 0.051 0.000 1.085 253 I CA 1.572 62.900 61.300 0.047 0.000 1.347 253 I CB -0.702 37.297 38.000 -0.002 0.000 1.044 253 I HN 0.639 nan 8.210 nan 0.000 0.408 254 E N 0.977 121.192 120.200 0.025 0.000 2.049 254 E HA -0.281 4.076 4.350 0.011 0.000 0.198 254 E C 1.940 178.567 176.600 0.046 0.000 1.007 254 E CA 1.431 57.849 56.400 0.030 0.000 0.809 254 E CB -0.423 29.285 29.700 0.013 0.000 0.749 254 E HN 0.455 nan 8.360 nan 0.000 0.450 255 E N 0.316 120.542 120.200 0.043 0.000 2.048 255 E HA -0.229 4.128 4.350 0.011 0.000 0.202 255 E C 2.060 178.705 176.600 0.075 0.000 1.021 255 E CA 1.393 57.823 56.400 0.049 0.000 0.825 255 E CB -0.219 29.510 29.700 0.049 0.000 0.756 255 E HN 0.201 nan 8.360 nan 0.000 0.454 256 L N 0.531 121.808 121.223 0.089 0.000 2.079 256 L HA -0.223 4.123 4.340 0.011 0.000 0.210 256 L C 2.470 179.479 176.870 0.232 0.000 1.081 256 L CA 1.344 56.266 54.840 0.138 0.000 0.752 256 L CB -0.502 41.572 42.059 0.025 0.000 0.896 256 L HN 0.224 nan 8.230 nan 0.000 0.433 257 E N -0.056 120.229 120.200 0.141 0.000 2.031 257 E HA -0.261 4.096 4.350 0.011 0.000 0.193 257 E C 2.271 178.950 176.600 0.131 0.000 0.994 257 E CA 1.185 57.663 56.400 0.129 0.000 0.800 257 E CB -0.087 29.663 29.700 0.084 0.000 0.752 257 E HN 0.273 nan 8.360 nan 0.000 0.447 258 R N 1.301 121.853 120.500 0.087 0.000 2.081 258 R HA -0.180 4.167 4.340 0.011 0.000 0.235 258 R C 2.270 178.594 176.300 0.040 0.000 1.131 258 R CA 1.696 57.829 56.100 0.055 0.000 0.960 258 R CB -0.167 30.153 30.300 0.033 0.000 0.856 258 R HN 0.110 nan 8.270 nan 0.000 0.436 259 Q N -1.305 118.516 119.800 0.035 0.000 2.234 259 Q HA -0.178 4.168 4.340 0.011 0.000 0.206 259 Q C 0.424 176.286 176.000 -0.230 0.000 0.980 259 Q CA 1.439 57.188 55.803 -0.090 0.000 0.869 259 Q CB 0.129 28.803 28.738 -0.107 0.000 0.912 259 Q HN 0.504 nan 8.270 nan 0.000 0.436 260 Y N -0.900 119.427 120.300 0.046 0.000 2.607 260 Y HA 0.076 4.632 4.550 0.010 0.000 0.266 260 Y C 1.390 177.316 175.900 0.043 0.000 1.178 260 Y CA -0.067 58.077 58.100 0.073 0.000 1.226 260 Y CB 0.412 38.960 38.460 0.147 0.000 1.144 260 Y HN 0.126 nan 8.280 nan 0.000 0.528 261 E N 1.164 121.428 120.200 0.107 0.000 2.149 261 E HA -0.241 4.116 4.350 0.011 0.000 0.215 261 E C 2.152 178.782 176.600 0.050 0.000 1.055 261 E CA 2.147 58.586 56.400 0.064 0.000 0.870 261 E CB -0.505 29.212 29.700 0.029 0.000 0.764 261 E HN 0.439 nan 8.360 nan 0.000 0.463 262 G N -0.696 108.128 108.800 0.040 0.000 3.324 262 G HA2 0.099 4.066 3.960 0.011 0.000 0.251 262 G HA3 0.099 4.066 3.960 0.011 0.000 0.251 262 G C -0.174 174.748 174.900 0.036 0.000 1.072 262 G CA -0.451 44.665 45.100 0.026 0.000 0.787 262 G HN 0.008 nan 8.290 nan 0.000 0.537 263 K N 0.301 120.752 120.400 0.086 0.000 2.177 263 K HA 0.653 4.979 4.320 0.011 0.000 0.238 263 K C 0.258 176.909 176.600 0.084 0.000 1.015 263 K CA -0.586 55.771 56.287 0.117 0.000 0.922 263 K CB 1.281 33.921 32.500 0.234 0.000 1.127 263 K HN 0.022 nan 8.250 nan 0.000 0.469 264 G N -0.551 108.286 108.800 0.063 0.000 2.753 264 G HA2 0.305 4.272 3.960 0.011 0.000 0.285 264 G HA3 0.305 4.272 3.960 0.011 0.000 0.285 264 G C -0.026 174.942 174.900 0.113 0.000 1.344 264 G CA -0.404 44.653 45.100 -0.071 0.000 1.050 264 G HN 0.428 nan 8.290 nan 0.000 0.532 265 Y N 0.561 120.875 120.300 0.024 0.000 2.293 265 Y HA 0.017 4.574 4.550 0.011 0.000 0.291 265 Y C 2.886 178.865 175.900 0.131 0.000 1.137 265 Y CA 0.531 58.657 58.100 0.044 0.000 1.202 265 Y CB -1.208 37.241 38.460 -0.018 0.000 0.990 265 Y HN 0.491 nan 8.280 nan 0.000 0.537 266 G N 0.738 109.679 108.800 0.235 0.000 2.553 266 G HA2 -0.293 3.674 3.960 0.011 0.000 0.218 266 G HA3 -0.293 3.674 3.960 0.011 0.000 0.218 266 G C 1.840 176.853 174.900 0.188 0.000 1.195 266 G CA 2.612 47.817 45.100 0.174 0.000 0.779 266 G HN 0.394 nan 8.290 nan 0.000 0.577 267 V N -1.887 118.154 119.914 0.212 0.000 2.453 267 V HA 0.026 4.153 4.120 0.011 0.000 0.247 267 V C 2.421 178.693 176.094 0.296 0.000 1.048 267 V CA 1.811 64.249 62.300 0.229 0.000 1.049 267 V CB -0.912 31.056 31.823 0.241 0.000 0.672 267 V HN 0.230 nan 8.190 nan 0.000 0.457 268 F N 1.792 121.843 119.950 0.168 0.000 2.069 268 F HA -0.137 4.396 4.527 0.009 0.000 0.298 268 F C 2.505 178.338 175.800 0.056 0.000 1.113 268 F CA 2.510 60.501 58.000 -0.015 0.000 1.214 268 F CB -0.340 38.558 39.000 -0.170 0.000 0.978 268 F HN 0.022 nan 8.300 nan 0.000 0.474 269 K N 0.161 120.716 120.400 0.258 0.000 2.020 269 K HA -0.225 4.101 4.320 0.011 0.000 0.212 269 K C 2.285 178.900 176.600 0.024 0.000 1.050 269 K CA 1.476 57.840 56.287 0.128 0.000 0.929 269 K CB -0.737 31.857 32.500 0.156 0.000 0.714 269 K HN 0.398 nan 8.250 nan 0.000 0.443 270 A N 1.826 124.683 122.820 0.063 0.000 1.978 270 A HA -0.220 4.107 4.320 0.011 0.000 0.220 270 A C 1.657 179.250 177.584 0.015 0.000 1.170 270 A CA 1.953 54.014 52.037 0.040 0.000 0.636 270 A CB -0.352 18.688 19.000 0.066 0.000 0.810 270 A HN 0.240 nan 8.150 nan 0.000 0.448 271 D N -0.660 119.762 120.400 0.036 0.000 2.123 271 D HA -0.076 4.571 4.640 0.011 0.000 0.200 271 D C 1.893 178.124 176.300 -0.114 0.000 0.976 271 D CA 1.148 55.179 54.000 0.052 0.000 0.831 271 D CB -0.306 40.651 40.800 0.262 0.000 0.974 271 D HN 0.378 nan 8.370 nan 0.000 0.469 272 L N 1.347 122.446 121.223 -0.208 0.000 2.017 272 L HA -0.076 4.271 4.340 0.011 0.000 0.208 272 L C 2.216 178.924 176.870 -0.269 0.000 1.073 272 L CA 1.818 56.409 54.840 -0.416 0.000 0.745 272 L CB -0.774 41.109 42.059 -0.292 0.000 0.894 272 L HN -0.047 nan 8.230 nan 0.000 0.432 273 A N -0.942 121.792 122.820 -0.143 0.000 1.927 273 A HA -0.294 4.033 4.320 0.011 0.000 0.220 273 A C 2.199 179.719 177.584 -0.107 0.000 1.185 273 A CA 2.071 54.050 52.037 -0.096 0.000 0.639 273 A CB -0.672 18.299 19.000 -0.049 0.000 0.820 273 A HN 0.636 nan 8.150 nan 0.000 0.451 274 Q N -0.789 118.946 119.800 -0.108 0.000 2.046 274 Q HA -0.103 4.243 4.340 0.011 0.000 0.200 274 Q C 2.378 178.301 176.000 -0.128 0.000 0.975 274 Q CA 1.580 57.327 55.803 -0.094 0.000 0.836 274 Q CB -1.253 27.447 28.738 -0.063 0.000 0.896 274 Q HN 0.597 nan 8.270 nan 0.000 0.428 275 V N 0.450 120.237 119.914 -0.212 0.000 2.568 275 V HA -0.183 3.944 4.120 0.011 0.000 0.253 275 V C 2.093 178.079 176.094 -0.181 0.000 1.072 275 V CA 1.353 63.513 62.300 -0.234 0.000 1.084 275 V CB -0.274 31.282 31.823 -0.444 0.000 0.676 275 V HN 0.121 nan 8.190 nan 0.000 0.469 276 V N 0.264 120.073 119.914 -0.175 0.000 2.283 276 V HA -0.181 3.945 4.120 0.011 0.000 0.243 276 V C 2.371 178.411 176.094 -0.091 0.000 1.039 276 V CA 2.458 64.687 62.300 -0.118 0.000 1.016 276 V CB -0.474 31.288 31.823 -0.101 0.000 0.650 276 V HN 0.505 nan 8.190 nan 0.000 0.449 277 I N -0.036 120.485 120.570 -0.082 0.000 2.194 277 I HA -0.254 3.923 4.170 0.011 0.000 0.246 277 I C 2.566 178.649 176.117 -0.056 0.000 1.093 277 I CA 1.490 62.752 61.300 -0.062 0.000 1.355 277 I CB -0.371 37.598 38.000 -0.051 0.000 1.046 277 I HN 0.320 nan 8.210 nan 0.000 0.413 278 E N 0.471 120.634 120.200 -0.060 0.000 2.204 278 E HA -0.126 4.230 4.350 0.011 0.000 0.194 278 E C 2.082 178.657 176.600 -0.042 0.000 0.989 278 E CA 1.163 57.535 56.400 -0.046 0.000 0.824 278 E CB -0.226 29.446 29.700 -0.048 0.000 0.756 278 E HN 0.368 nan 8.360 nan 0.000 0.477 279 T N -0.087 114.434 114.554 -0.054 0.000 3.043 279 T HA 0.106 4.462 4.350 0.011 0.000 0.263 279 T C 1.657 176.307 174.700 -0.083 0.000 1.094 279 T CA 0.363 62.435 62.100 -0.046 0.000 1.127 279 T CB 0.159 69.009 68.868 -0.030 0.000 0.905 279 T HN 0.094 nan 8.240 nan 0.000 0.490 280 L N 0.007 121.173 121.223 -0.095 0.000 2.298 280 L HA 0.228 4.574 4.340 0.011 0.000 0.209 280 L C 2.759 179.592 176.870 -0.063 0.000 1.084 280 L CA 0.308 55.077 54.840 -0.119 0.000 0.816 280 L CB -0.440 41.547 42.059 -0.120 0.000 0.967 280 L HN 0.104 nan 8.230 nan 0.000 0.460 281 R N 0.983 121.460 120.500 -0.038 0.000 2.168 281 R HA -0.218 4.128 4.340 0.011 0.000 0.242 281 R C -0.376 175.932 176.300 0.014 0.000 1.123 281 R CA 2.731 58.825 56.100 -0.010 0.000 0.928 281 R CB -1.399 28.894 30.300 -0.012 0.000 0.873 281 R HN 0.249 nan 8.270 nan 0.000 0.434 282 P HA -0.176 nan 4.420 nan 0.000 0.218 282 P C 1.451 178.790 177.300 0.066 0.000 1.148 282 P CA 1.584 64.706 63.100 0.037 0.000 0.822 282 P CB -0.217 31.500 31.700 0.030 0.000 0.784 283 I N -0.277 120.311 120.570 0.031 0.000 2.202 283 I HA -0.232 3.945 4.170 0.011 0.000 0.242 283 I C 2.720 178.907 176.117 0.116 0.000 1.091 283 I CA 1.547 62.871 61.300 0.041 0.000 1.368 283 I CB -0.844 37.107 38.000 -0.082 0.000 1.058 283 I HN -0.055 nan 8.210 nan 0.000 0.410 284 Q N 0.462 120.317 119.800 0.092 0.000 2.226 284 Q HA -0.200 4.147 4.340 0.011 0.000 0.204 284 Q C 1.979 178.212 176.000 0.388 0.000 0.975 284 Q CA 1.307 57.235 55.803 0.207 0.000 0.866 284 Q CB 0.030 28.852 28.738 0.140 0.000 0.915 284 Q HN 0.488 nan 8.270 nan 0.000 0.440 285 E N 0.024 120.364 120.200 0.234 0.000 2.005 285 E HA -0.116 4.241 4.350 0.011 0.000 0.191 285 E C 1.985 178.750 176.600 0.274 0.000 0.987 285 E CA 0.593 57.118 56.400 0.208 0.000 0.814 285 E CB 0.020 29.780 29.700 0.100 0.000 0.772 285 E HN 0.188 nan 8.360 nan 0.000 0.453 286 R N -0.074 120.573 120.500 0.245 0.000 2.119 286 R HA -0.250 4.096 4.340 0.011 0.000 0.246 286 R C 2.426 178.976 176.300 0.416 0.000 1.146 286 R CA 1.935 58.226 56.100 0.318 0.000 0.962 286 R CB -0.625 29.863 30.300 0.312 0.000 0.863 286 R HN 0.324 nan 8.270 nan 0.000 0.442 287 Y N 0.863 121.312 120.300 0.248 0.000 2.070 287 Y HA -0.321 4.235 4.550 0.011 0.000 0.280 287 Y C 2.133 178.115 175.900 0.138 0.000 1.148 287 Y CA 2.091 60.293 58.100 0.171 0.000 1.125 287 Y CB -0.644 37.836 38.460 0.033 0.000 0.975 287 Y HN 0.131 nan 8.280 nan 0.000 0.492 288 H N -1.628 117.499 119.070 0.095 0.000 2.426 288 H HA -0.171 4.392 4.556 0.011 0.000 0.298 288 H C 2.071 177.372 175.328 -0.045 0.000 1.107 288 H CA 2.037 58.049 56.048 -0.060 0.000 1.298 288 H CB -0.393 29.429 29.762 0.100 0.000 1.377 288 H HN 0.650 nan 8.280 nan 0.000 0.519 289 H N -1.084 118.018 119.070 0.052 0.000 2.270 289 H HA -0.174 4.388 4.556 0.011 0.000 0.299 289 H C 1.971 177.249 175.328 -0.083 0.000 1.077 289 H CA 1.836 57.845 56.048 -0.065 0.000 1.294 289 H CB -0.909 28.764 29.762 -0.149 0.000 1.371 289 H HN 0.440 nan 8.280 nan 0.000 0.491 290 W N 0.037 121.031 121.300 -0.511 0.000 2.325 290 W HA -0.228 4.438 4.660 0.011 0.000 0.299 290 W C 2.465 178.756 176.519 -0.380 0.000 1.215 290 W CA 0.834 57.862 57.345 -0.528 0.000 1.244 290 W CB -0.075 29.187 29.460 -0.329 0.000 1.140 290 W HN 0.263 nan 8.180 nan 0.000 0.523 291 M N 0.201 119.701 119.600 -0.167 0.000 2.117 291 M HA -0.180 4.306 4.480 0.011 0.000 0.262 291 M C 1.953 178.186 176.300 -0.111 0.000 1.065 291 M CA 2.037 57.195 55.300 -0.238 0.000 1.114 291 M CB -1.408 30.890 32.600 -0.504 0.000 1.361 291 M HN 0.261 nan 8.290 nan 0.000 0.408 292 E N -1.529 118.623 120.200 -0.080 0.000 2.442 292 E HA 0.048 4.404 4.350 0.011 0.000 0.195 292 E C 0.743 177.330 176.600 -0.021 0.000 1.030 292 E CA 0.028 56.412 56.400 -0.028 0.000 0.869 292 E CB 0.003 29.707 29.700 0.006 0.000 0.857 292 E HN 0.132 nan 8.360 nan 0.000 0.505 293 S N 1.239 116.905 115.700 -0.056 0.000 2.564 293 S HA -0.026 4.451 4.470 0.011 0.000 0.278 293 S C 0.955 175.554 174.600 -0.001 0.000 1.333 293 S CA -0.252 57.913 58.200 -0.058 0.000 1.048 293 S CB 0.959 64.022 63.200 -0.228 0.000 0.900 293 S HN 0.436 nan 8.310 nan 0.000 0.505 294 E N 2.665 122.870 120.200 0.009 0.000 2.427 294 E HA -0.044 4.312 4.350 0.011 0.000 0.196 294 E C 1.078 177.713 176.600 0.058 0.000 1.028 294 E CA 0.354 56.772 56.400 0.029 0.000 0.864 294 E CB -0.042 29.671 29.700 0.021 0.000 0.813 294 E HN 0.592 nan 8.360 nan 0.000 0.514 295 E N 0.827 121.068 120.200 0.067 0.000 2.265 295 E HA -0.154 4.203 4.350 0.011 0.000 0.196 295 E C 1.855 178.623 176.600 0.281 0.000 0.996 295 E CA 0.397 56.882 56.400 0.141 0.000 0.832 295 E CB -0.080 29.665 29.700 0.075 0.000 0.756 295 E HN 0.318 nan 8.360 nan 0.000 0.491 296 L N 1.726 123.124 121.223 0.292 0.000 1.955 296 L HA -0.229 4.117 4.340 0.011 0.000 0.213 296 L C 1.449 178.359 176.870 0.068 0.000 1.072 296 L CA 2.207 57.162 54.840 0.191 0.000 0.755 296 L CB -0.712 41.414 42.059 0.111 0.000 0.888 296 L HN -0.057 nan 8.230 nan 0.000 0.432 297 D N -0.711 119.721 120.400 0.055 0.000 2.133 297 D HA -0.249 4.398 4.640 0.011 0.000 0.192 297 D C 2.317 178.641 176.300 0.040 0.000 1.001 297 D CA 1.664 55.683 54.000 0.032 0.000 0.844 297 D CB -0.192 40.626 40.800 0.030 0.000 0.944 297 D HN 0.200 nan 8.370 nan 0.000 0.447 298 R N 0.038 120.573 120.500 0.059 0.000 2.091 298 R HA -0.090 4.256 4.340 0.011 0.000 0.238 298 R C 2.195 178.528 176.300 0.054 0.000 1.136 298 R CA 0.687 56.821 56.100 0.057 0.000 0.959 298 R CB -0.492 29.849 30.300 0.069 0.000 0.856 298 R HN 0.088 nan 8.270 nan 0.000 0.437 299 V N 0.561 120.513 119.914 0.064 0.000 2.427 299 V HA -0.206 3.921 4.120 0.011 0.000 0.248 299 V C 2.128 178.225 176.094 0.005 0.000 1.051 299 V CA 1.564 63.883 62.300 0.031 0.000 1.048 299 V CB -0.364 31.453 31.823 -0.010 0.000 0.666 299 V HN 0.315 nan 8.190 nan 0.000 0.456 300 L N -0.437 120.786 121.223 0.000 0.000 2.093 300 L HA -0.134 4.212 4.340 0.011 0.000 0.208 300 L C 2.358 179.256 176.870 0.045 0.000 1.085 300 L CA 1.351 56.200 54.840 0.015 0.000 0.755 300 L CB -0.686 41.372 42.059 -0.002 0.000 0.904 300 L HN 0.339 nan 8.230 nan 0.000 0.435 301 D N 0.108 120.530 120.400 0.037 0.000 2.078 301 D HA -0.232 4.414 4.640 0.011 0.000 0.193 301 D C 1.988 178.307 176.300 0.033 0.000 0.990 301 D CA 1.208 55.230 54.000 0.037 0.000 0.827 301 D CB -0.121 40.698 40.800 0.031 0.000 0.975 301 D HN 0.292 nan 8.370 nan 0.000 0.451 302 E N 0.265 120.482 120.200 0.028 0.000 2.333 302 E HA -0.101 4.256 4.350 0.011 0.000 0.198 302 E C 1.881 178.488 176.600 0.012 0.000 1.007 302 E CA 0.824 57.235 56.400 0.019 0.000 0.845 302 E CB -0.069 29.643 29.700 0.020 0.000 0.766 302 E HN 0.266 nan 8.360 nan 0.000 0.507 303 G N 0.868 109.687 108.800 0.032 0.000 2.425 303 G HA2 -0.181 3.786 3.960 0.011 0.000 0.213 303 G HA3 -0.181 3.786 3.960 0.011 0.000 0.213 303 G C 1.631 176.536 174.900 0.008 0.000 1.201 303 G CA 0.794 45.924 45.100 0.051 0.000 0.799 303 G HN 0.364 nan 8.290 nan 0.000 0.534 304 A N 0.850 123.711 122.820 0.069 0.000 1.859 304 A HA -0.159 4.167 4.320 0.011 0.000 0.217 304 A C 2.122 179.677 177.584 -0.049 0.000 1.198 304 A CA 2.292 54.349 52.037 0.032 0.000 0.629 304 A CB -0.810 18.247 19.000 0.095 0.000 0.830 304 A HN 0.468 nan 8.150 nan 0.000 0.446 305 E N -0.424 119.769 120.200 -0.011 0.000 2.108 305 E HA -0.275 4.082 4.350 0.011 0.000 0.203 305 E C 2.070 178.649 176.600 -0.034 0.000 1.022 305 E CA 1.876 58.267 56.400 -0.015 0.000 0.823 305 E CB -0.111 29.588 29.700 -0.000 0.000 0.744 305 E HN 0.630 nan 8.360 nan 0.000 0.456 306 K N -0.477 119.893 120.400 -0.050 0.000 2.103 306 K HA -0.078 4.249 4.320 0.011 0.000 0.204 306 K C 2.074 178.637 176.600 -0.063 0.000 1.052 306 K CA 0.752 57.011 56.287 -0.046 0.000 0.945 306 K CB -0.039 32.430 32.500 -0.052 0.000 0.722 306 K HN 0.109 nan 8.250 nan 0.000 0.443 307 A N 1.950 124.639 122.820 -0.219 0.000 1.828 307 A HA -0.250 4.076 4.320 0.011 0.000 0.215 307 A C 1.904 179.453 177.584 -0.057 0.000 1.203 307 A CA 1.976 53.798 52.037 -0.359 0.000 0.614 307 A CB -1.063 17.208 19.000 -1.214 0.000 0.844 307 A HN 0.347 nan 8.150 nan 0.000 0.445 308 N N -0.812 117.835 118.700 -0.088 0.000 2.089 308 N HA -0.278 4.469 4.740 0.011 0.000 0.198 308 N C 2.059 177.555 175.510 -0.023 0.000 1.017 308 N CA 2.006 55.035 53.050 -0.035 0.000 0.880 308 N CB -0.194 38.281 38.487 -0.021 0.000 1.042 308 N HN 0.385 nan 8.380 nan 0.000 0.446 309 R N 0.430 120.924 120.500 -0.011 0.000 2.115 309 R HA -0.166 4.181 4.340 0.011 0.000 0.239 309 R C 1.875 178.178 176.300 0.005 0.000 1.133 309 R CA 2.061 58.161 56.100 -0.001 0.000 0.935 309 R CB -0.951 29.355 30.300 0.011 0.000 0.853 309 R HN 0.230 nan 8.270 nan 0.000 0.433 310 V N 1.074 121.017 119.914 0.049 0.000 2.307 310 V HA -0.207 3.919 4.120 0.011 0.000 0.245 310 V C 2.689 178.740 176.094 -0.073 0.000 1.045 310 V CA 1.861 64.192 62.300 0.050 0.000 1.024 310 V CB -1.209 30.737 31.823 0.206 0.000 0.651 310 V HN 0.497 nan 8.190 nan 0.000 0.449 311 A N 0.352 123.095 122.820 -0.128 0.000 1.849 311 A HA -0.286 4.041 4.320 0.011 0.000 0.217 311 A C 2.493 179.954 177.584 -0.205 0.000 1.202 311 A CA 2.722 54.568 52.037 -0.319 0.000 0.629 311 A CB -1.217 17.575 19.000 -0.347 0.000 0.834 311 A HN 0.498 nan 8.150 nan 0.000 0.447 312 S N -0.464 115.159 115.700 -0.129 0.000 2.390 312 S HA -0.317 4.160 4.470 0.011 0.000 0.234 312 S C 1.978 176.521 174.600 -0.095 0.000 1.063 312 S CA 2.133 60.276 58.200 -0.095 0.000 1.108 312 S CB -0.466 62.698 63.200 -0.060 0.000 0.975 312 S HN 0.773 nan 8.310 nan 0.000 0.442 313 E N 0.601 120.749 120.200 -0.087 0.000 2.077 313 E HA -0.163 4.194 4.350 0.011 0.000 0.193 313 E C 1.968 178.498 176.600 -0.117 0.000 0.989 313 E CA 1.203 57.553 56.400 -0.083 0.000 0.800 313 E CB -0.305 29.358 29.700 -0.062 0.000 0.746 313 E HN 0.346 nan 8.360 nan 0.000 0.452 314 M N -0.326 119.181 119.600 -0.156 0.000 2.099 314 M HA -0.058 4.428 4.480 0.011 0.000 0.262 314 M C 2.022 178.202 176.300 -0.199 0.000 1.067 314 M CA 1.185 56.364 55.300 -0.202 0.000 1.124 314 M CB -0.439 32.019 32.600 -0.237 0.000 1.353 314 M HN 0.134 nan 8.290 nan 0.000 0.410 315 V N -0.221 119.589 119.914 -0.172 0.000 2.255 315 V HA -0.313 3.814 4.120 0.011 0.000 0.247 315 V C 2.491 178.522 176.094 -0.105 0.000 1.051 315 V CA 2.195 64.415 62.300 -0.134 0.000 1.018 315 V CB -0.718 31.036 31.823 -0.115 0.000 0.641 315 V HN 0.431 nan 8.190 nan 0.000 0.445 316 R N 0.391 120.835 120.500 -0.093 0.000 2.113 316 R HA -0.213 4.134 4.340 0.011 0.000 0.244 316 R C 2.256 178.513 176.300 -0.072 0.000 1.142 316 R CA 1.930 57.988 56.100 -0.069 0.000 0.953 316 R CB -0.411 29.853 30.300 -0.061 0.000 0.860 316 R HN 0.494 nan 8.270 nan 0.000 0.438 317 K N -0.908 119.431 120.400 -0.101 0.000 2.148 317 K HA -0.067 4.259 4.320 0.011 0.000 0.204 317 K C 2.094 178.635 176.600 -0.098 0.000 1.050 317 K CA 1.568 57.792 56.287 -0.104 0.000 0.942 317 K CB -0.045 32.366 32.500 -0.148 0.000 0.724 317 K HN 0.192 nan 8.250 nan 0.000 0.446 318 M N 0.497 120.019 119.600 -0.129 0.000 2.098 318 M HA -0.158 4.329 4.480 0.011 0.000 0.262 318 M C 1.887 178.181 176.300 -0.009 0.000 1.072 318 M CA 1.616 56.879 55.300 -0.063 0.000 1.133 318 M CB -0.125 32.396 32.600 -0.132 0.000 1.344 318 M HN 0.087 nan 8.290 nan 0.000 0.414 319 E N -0.086 120.097 120.200 -0.028 0.000 2.097 319 E HA -0.303 4.053 4.350 0.011 0.000 0.196 319 E C 2.029 178.619 176.600 -0.017 0.000 1.000 319 E CA 1.508 57.898 56.400 -0.016 0.000 0.804 319 E CB -0.182 29.510 29.700 -0.014 0.000 0.740 319 E HN 0.369 nan 8.360 nan 0.000 0.454 320 Q N 0.424 120.212 119.800 -0.019 0.000 2.045 320 Q HA -0.222 4.125 4.340 0.011 0.000 0.206 320 Q C 1.987 177.990 176.000 0.006 0.000 0.991 320 Q CA 2.190 57.989 55.803 -0.007 0.000 0.851 320 Q CB -0.447 28.283 28.738 -0.013 0.000 0.911 320 Q HN 0.315 nan 8.270 nan 0.000 0.418 321 A N -0.208 122.611 122.820 -0.001 0.000 1.845 321 A HA -0.209 4.117 4.320 0.011 0.000 0.215 321 A C 2.034 179.592 177.584 -0.044 0.000 1.195 321 A CA 1.971 54.014 52.037 0.010 0.000 0.616 321 A CB -0.636 18.356 19.000 -0.013 0.000 0.832 321 A HN 0.426 nan 8.150 nan 0.000 0.443 322 M N -1.685 117.750 119.600 -0.275 0.000 2.106 322 M HA -0.072 4.415 4.480 0.011 0.000 0.259 322 M C 1.625 177.948 176.300 0.039 0.000 1.068 322 M CA 1.812 56.978 55.300 -0.223 0.000 1.100 322 M CB -1.481 31.022 32.600 -0.163 0.000 1.351 322 M HN 1.017 nan 8.290 nan 0.000 0.404 323 G N 0.687 109.499 108.800 0.020 0.000 2.181 323 G HA2 -0.131 3.836 3.960 0.011 0.000 0.152 323 G HA3 -0.131 3.836 3.960 0.011 0.000 0.152 323 G C -0.034 174.883 174.900 0.029 0.000 1.026 323 G CA -0.298 44.824 45.100 0.037 0.000 0.699 323 G HN 0.344 nan 8.290 nan 0.000 0.497 324 L N -0.253 120.982 121.223 0.021 0.000 2.543 324 L HA 0.639 4.986 4.340 0.011 0.000 0.231 324 L C 2.138 179.016 176.870 0.014 0.000 1.194 324 L CA 0.102 54.956 54.840 0.024 0.000 0.823 324 L CB -0.250 41.826 42.059 0.030 0.000 1.374 324 L HN 0.766 nan 8.230 nan 0.000 0.507 325 G N 0.351 109.157 108.800 0.010 0.000 2.660 325 G HA2 -0.305 3.661 3.960 0.011 0.000 0.338 325 G HA3 -0.305 3.661 3.960 0.011 0.000 0.338 325 G C 0.175 175.076 174.900 0.002 0.000 1.336 325 G CA 0.457 45.559 45.100 0.003 0.000 0.990 325 G HN 0.651 nan 8.290 nan 0.000 0.537 326 R N 0.000 120.499 120.500 -0.002 0.000 2.786 326 R HA 0.000 4.347 4.340 0.011 0.000 0.208 326 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 326 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535