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 1ifu_1_A DATA FIRST_RESID 6 DATA SEQUENCE YPIINFTTAG ATVQSYTNFI RAVRGRLTTG ADVRHEIPVL PNRVGLPINQ DATA SEQUENCE RFILVELSNH AELSVTLALD VTNAYVVGYR AGNSAYFFHP DNQEDAEAIT DATA SEQUENCE HLFTDVQNRY TFAFGGNYDR LEQLAGNLRE NIELGNGPLE EAISALYYYS DATA SEQUENCE TGGTQLPTLA RSFIICIQMI SEAARFQYIE GEMRTRIRYN RRSAPDPSVI DATA SEQUENCE TLENSWGRLS TAIQESNQGA FASPIQLQRR NGSKFSVYDV SILIPIIALM DATA SEQUENCE VYRCAPPP 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.947 175.900 0.079 0.000 1.272 6 Y CA 0.000 58.144 58.100 0.072 0.000 1.940 6 Y CB 0.000 38.515 38.460 0.091 0.000 1.050 7 P HA 0.318 nan 4.420 nan 0.000 0.266 7 P C -0.824 176.586 177.300 0.183 0.000 1.195 7 P CA 0.345 63.549 63.100 0.173 0.000 0.768 7 P CB 0.487 32.274 31.700 0.144 0.000 0.838 8 I N 3.176 123.841 120.570 0.160 0.000 2.465 8 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 8 I C -0.150 176.064 176.117 0.161 0.000 1.014 8 I CA -0.803 60.599 61.300 0.171 0.000 1.093 8 I CB 1.652 39.748 38.000 0.161 0.000 1.267 8 I HN 0.139 nan 8.210 nan 0.000 0.431 9 I N 5.816 126.502 120.570 0.193 0.000 2.474 9 I HA 0.351 4.521 4.170 -0.000 0.000 0.294 9 I C -0.349 175.909 176.117 0.234 0.000 1.005 9 I CA -0.350 61.084 61.300 0.224 0.000 1.113 9 I CB 1.553 39.718 38.000 0.275 0.000 1.289 9 I HN 0.499 nan 8.210 nan 0.000 0.436 10 N N 5.435 124.251 118.700 0.194 0.000 2.370 10 N HA 0.565 5.305 4.740 -0.000 0.000 0.303 10 N C -1.407 174.166 175.510 0.105 0.000 1.103 10 N CA -0.456 52.672 53.050 0.129 0.000 0.848 10 N CB 2.757 41.296 38.487 0.086 0.000 1.235 10 N HN 0.350 nan 8.380 nan 0.000 0.496 11 F N 0.185 119.996 119.950 -0.232 0.000 2.608 11 F HA 0.380 4.907 4.527 -0.000 0.000 0.309 11 F C -0.881 174.777 175.800 -0.237 0.000 1.103 11 F CA -0.502 57.251 58.000 -0.412 0.000 0.954 11 F CB 2.069 40.388 39.000 -1.134 0.000 1.267 11 F HN 0.254 nan 8.300 nan 0.000 0.444 12 T N 2.304 116.275 114.554 -0.972 0.000 2.848 12 T HA 0.355 4.705 4.350 -0.000 0.000 0.285 12 T C 0.726 174.789 174.700 -1.062 0.000 0.995 12 T CA 0.222 61.877 62.100 -0.742 0.000 0.970 12 T CB 1.210 69.863 68.868 -0.359 0.000 0.976 12 T HN 0.828 nan 8.240 nan 0.000 0.441 13 T N 1.920 116.083 114.554 -0.651 0.000 3.055 13 T HA 0.247 4.597 4.350 -0.000 0.000 0.265 13 T C 1.106 175.657 174.700 -0.249 0.000 1.111 13 T CA 0.386 62.239 62.100 -0.413 0.000 1.118 13 T CB -0.228 68.544 68.868 -0.159 0.000 0.909 13 T HN 0.786 nan 8.240 nan 0.000 0.501 14 A N 1.297 123.995 122.820 -0.204 0.000 2.505 14 A HA 0.520 4.840 4.320 -0.000 0.000 0.271 14 A C 1.631 179.145 177.584 -0.116 0.000 1.112 14 A CA 0.090 52.070 52.037 -0.095 0.000 0.781 14 A CB -1.348 17.650 19.000 -0.002 0.000 1.059 14 A HN 1.399 nan 8.150 nan 0.000 0.508 15 G N 1.481 110.216 108.800 -0.108 0.000 2.225 15 G HA2 0.110 4.070 3.960 -0.000 0.000 0.267 15 G HA3 0.110 4.070 3.960 -0.000 0.000 0.267 15 G C 0.588 175.449 174.900 -0.064 0.000 1.024 15 G CA 0.551 45.602 45.100 -0.082 0.000 0.784 15 G HN 2.113 nan 8.290 nan 0.000 0.507 16 A N -0.435 122.339 122.820 -0.075 0.000 2.406 16 A HA 0.782 5.102 4.320 -0.000 0.000 0.243 16 A C 0.933 178.550 177.584 0.055 0.000 1.082 16 A CA 1.304 53.342 52.037 0.003 0.000 0.786 16 A CB 0.438 19.469 19.000 0.052 0.000 1.029 16 A HN 1.933 nan 8.150 nan 0.000 0.495 17 T N -2.320 112.308 114.554 0.125 0.000 2.865 17 T HA 0.468 4.818 4.350 -0.000 0.000 0.294 17 T C 0.955 175.747 174.700 0.153 0.000 1.119 17 T CA -0.054 62.099 62.100 0.088 0.000 1.007 17 T CB 0.735 69.638 68.868 0.059 0.000 1.225 17 T HN 1.643 nan 8.240 nan 0.000 0.515 18 V N -0.953 119.018 119.914 0.095 0.000 2.469 18 V HA -0.159 3.961 4.120 -0.000 0.000 0.251 18 V C 2.397 178.590 176.094 0.165 0.000 1.064 18 V CA 2.149 64.532 62.300 0.138 0.000 1.066 18 V CB -1.305 30.550 31.823 0.054 0.000 0.667 18 V HN 0.840 nan 8.190 nan 0.000 0.461 19 Q N 2.231 122.100 119.800 0.116 0.000 2.016 19 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 19 Q C 2.499 178.585 176.000 0.143 0.000 0.978 19 Q CA 2.672 58.537 55.803 0.102 0.000 0.833 19 Q CB -0.788 27.992 28.738 0.069 0.000 0.895 19 Q HN 0.941 nan 8.270 nan 0.000 0.427 20 S N -0.907 114.906 115.700 0.189 0.000 2.399 20 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 20 S C 1.967 176.799 174.600 0.387 0.000 1.022 20 S CA 1.107 59.464 58.200 0.263 0.000 0.983 20 S CB -0.755 62.598 63.200 0.255 0.000 0.803 20 S HN 0.533 nan 8.310 nan 0.000 0.480 21 Y N 2.678 123.135 120.300 0.262 0.000 2.286 21 Y HA 0.028 4.578 4.550 -0.000 0.000 0.293 21 Y C 2.505 178.449 175.900 0.073 0.000 1.124 21 Y CA 1.598 59.780 58.100 0.137 0.000 1.178 21 Y CB -0.876 37.651 38.460 0.111 0.000 1.010 21 Y HN 0.262 nan 8.280 nan 0.000 0.536 22 T N 0.943 115.485 114.554 -0.020 0.000 2.708 22 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 22 T C 1.615 176.248 174.700 -0.111 0.000 1.037 22 T CA 1.583 63.617 62.100 -0.110 0.000 1.146 22 T CB -0.300 68.573 68.868 0.009 0.000 0.865 22 T HN 0.364 nan 8.240 nan 0.000 0.435 23 N N 1.051 119.751 118.700 -0.000 0.000 2.149 23 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 23 N C 1.533 177.056 175.510 0.021 0.000 1.019 23 N CA 0.841 53.906 53.050 0.025 0.000 0.857 23 N CB -0.617 37.921 38.487 0.085 0.000 0.997 23 N HN 0.356 nan 8.380 nan 0.000 0.426 24 F N 2.221 122.081 119.950 -0.150 0.000 2.046 24 F HA -0.102 4.424 4.527 -0.000 0.000 0.297 24 F C 2.008 177.648 175.800 -0.267 0.000 1.123 24 F CA 1.115 58.991 58.000 -0.206 0.000 1.199 24 F CB -0.494 38.262 39.000 -0.407 0.000 0.972 24 F HN -0.136 nan 8.300 nan 0.000 0.474 25 I N 0.918 121.002 120.570 -0.810 0.000 2.361 25 I HA -0.236 3.933 4.170 -0.000 0.000 0.251 25 I C 2.546 178.407 176.117 -0.427 0.000 1.133 25 I CA 1.480 62.296 61.300 -0.805 0.000 1.413 25 I CB -1.419 36.150 38.000 -0.718 0.000 1.073 25 I HN 0.284 nan 8.210 nan 0.000 0.424 26 R N 1.478 121.812 120.500 -0.277 0.000 2.075 26 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 26 R C 2.360 178.586 176.300 -0.123 0.000 1.126 26 R CA 1.591 57.600 56.100 -0.153 0.000 0.963 26 R CB -0.160 30.086 30.300 -0.090 0.000 0.858 26 R HN 0.240 nan 8.270 nan 0.000 0.435 27 A N 0.360 123.112 122.820 -0.114 0.000 1.930 27 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 27 A C 2.245 179.781 177.584 -0.079 0.000 1.175 27 A CA 1.429 53.435 52.037 -0.051 0.000 0.627 27 A CB -0.458 18.558 19.000 0.027 0.000 0.815 27 A HN 0.222 nan 8.150 nan 0.000 0.443 28 V N 0.103 119.902 119.914 -0.192 0.000 2.295 28 V HA -0.278 3.841 4.120 -0.000 0.000 0.246 28 V C 2.635 178.657 176.094 -0.119 0.000 1.049 28 V CA 2.249 64.440 62.300 -0.182 0.000 1.024 28 V CB -0.813 30.786 31.823 -0.374 0.000 0.648 28 V HN 0.528 nan 8.190 nan 0.000 0.447 29 R N 0.118 120.534 120.500 -0.141 0.000 2.091 29 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 29 R C 2.431 178.703 176.300 -0.046 0.000 1.136 29 R CA 1.600 57.647 56.100 -0.087 0.000 0.959 29 R CB -0.904 29.343 30.300 -0.089 0.000 0.856 29 R HN 0.604 nan 8.270 nan 0.000 0.437 30 G N 0.292 109.067 108.800 -0.043 0.000 2.448 30 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 30 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 30 G C 1.516 176.414 174.900 -0.003 0.000 1.127 30 G CA 0.351 45.441 45.100 -0.017 0.000 0.766 30 G HN 0.135 nan 8.290 nan 0.000 0.552 31 R N -0.830 119.669 120.500 -0.003 0.000 2.140 31 R HA 0.283 4.622 4.340 -0.000 0.000 0.213 31 R C 2.315 178.622 176.300 0.011 0.000 1.059 31 R CA 0.058 56.167 56.100 0.016 0.000 1.000 31 R CB -0.593 29.726 30.300 0.032 0.000 0.910 31 R HN 0.252 nan 8.270 nan 0.000 0.455 32 L N -0.348 120.875 121.223 -0.001 0.000 2.056 32 L HA 0.042 4.381 4.340 -0.000 0.000 0.207 32 L C 0.886 177.759 176.870 0.006 0.000 1.078 32 L CA 1.583 56.424 54.840 0.002 0.000 0.749 32 L CB -0.691 41.366 42.059 -0.003 0.000 0.901 32 L HN 0.071 nan 8.230 nan 0.000 0.433 33 T N -2.172 112.386 114.554 0.007 0.000 2.895 33 T HA 0.298 4.648 4.350 -0.000 0.000 0.283 33 T C 1.181 175.886 174.700 0.007 0.000 1.014 33 T CA 0.128 62.235 62.100 0.012 0.000 1.037 33 T CB 1.381 70.260 68.868 0.017 0.000 1.006 33 T HN 0.387 nan 8.240 nan 0.000 0.468 34 T N 0.278 114.836 114.554 0.007 0.000 3.057 34 T HA 0.312 4.662 4.350 -0.000 0.000 0.254 34 T C 1.707 176.410 174.700 0.006 0.000 1.094 34 T CA 0.873 62.975 62.100 0.004 0.000 1.088 34 T CB -0.185 68.681 68.868 -0.003 0.000 0.934 34 T HN 1.275 nan 8.240 nan 0.000 0.497 35 G N 0.971 109.776 108.800 0.010 0.000 2.205 35 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.261 35 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.261 35 G C 1.152 176.057 174.900 0.009 0.000 0.980 35 G CA 0.198 45.303 45.100 0.009 0.000 0.632 35 G HN 1.131 nan 8.290 nan 0.000 0.533 36 A N -0.677 122.148 122.820 0.009 0.000 2.119 36 A HA 0.410 4.730 4.320 -0.000 0.000 0.216 36 A C 0.994 178.587 177.584 0.016 0.000 1.152 36 A CA 1.812 53.853 52.037 0.008 0.000 0.708 36 A CB 0.104 19.106 19.000 0.003 0.000 0.805 36 A HN 0.568 nan 8.150 nan 0.000 0.460 37 D N -0.546 119.869 120.400 0.024 0.000 2.476 37 D HA 0.471 5.111 4.640 -0.000 0.000 0.251 37 D C -1.594 174.721 176.300 0.024 0.000 1.291 37 D CA -0.166 53.854 54.000 0.033 0.000 0.939 37 D CB 1.557 42.399 40.800 0.071 0.000 1.221 37 D HN -0.105 nan 8.370 nan 0.000 0.567 38 V N 4.017 123.936 119.914 0.008 0.000 2.531 38 V HA 0.585 4.705 4.120 -0.000 0.000 0.301 38 V C -0.191 175.892 176.094 -0.019 0.000 1.034 38 V CA -0.792 61.511 62.300 0.005 0.000 0.865 38 V CB 1.899 33.725 31.823 0.004 0.000 0.995 38 V HN 0.335 nan 8.190 nan 0.000 0.424 39 R N 2.839 123.335 120.500 -0.006 0.000 2.422 39 R HA 0.570 4.910 4.340 -0.000 0.000 0.307 39 R C -0.065 176.270 176.300 0.058 0.000 1.004 39 R CA -0.421 55.662 56.100 -0.029 0.000 0.882 39 R CB -0.076 30.238 30.300 0.024 0.000 1.164 39 R HN 0.833 nan 8.270 nan 0.000 0.489 40 H N 3.239 122.318 119.070 0.015 0.000 2.839 40 H HA -0.198 4.358 4.556 -0.000 0.000 0.298 40 H C -0.376 174.968 175.328 0.026 0.000 1.224 40 H CA 1.255 57.317 56.048 0.023 0.000 1.144 40 H CB -0.873 28.910 29.762 0.035 0.000 1.372 40 H HN 0.968 nan 8.280 nan 0.000 0.408 41 E N -2.995 117.250 120.200 0.076 0.000 3.628 41 E HA -0.242 4.108 4.350 -0.000 0.000 0.309 41 E C -0.269 176.369 176.600 0.063 0.000 0.839 41 E CA 1.393 57.829 56.400 0.060 0.000 1.123 41 E CB -1.939 27.796 29.700 0.059 0.000 1.568 41 E HN 0.575 nan 8.360 nan 0.000 0.440 42 I N 1.373 121.987 120.570 0.073 0.000 2.389 42 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 42 I C -2.392 173.753 176.117 0.046 0.000 0.999 42 I CA -2.532 58.806 61.300 0.064 0.000 1.129 42 I CB 1.659 39.706 38.000 0.078 0.000 1.288 42 I HN -0.249 nan 8.210 nan 0.000 0.444 43 P HA 0.116 nan 4.420 nan 0.000 0.269 43 P C -0.819 176.507 177.300 0.043 0.000 1.209 43 P CA -0.123 62.998 63.100 0.036 0.000 0.776 43 P CB 0.785 32.505 31.700 0.032 0.000 0.876 44 V N 4.043 123.985 119.914 0.046 0.000 2.581 44 V HA 0.297 4.417 4.120 -0.000 0.000 0.303 44 V C 0.539 176.685 176.094 0.087 0.000 1.041 44 V CA -0.785 61.550 62.300 0.057 0.000 0.907 44 V CB 1.455 33.312 31.823 0.056 0.000 0.994 44 V HN 0.397 nan 8.190 nan 0.000 0.442 45 L N 4.761 126.048 121.223 0.107 0.000 2.464 45 L HA 0.317 4.657 4.340 -0.000 0.000 0.264 45 L C -2.066 174.854 176.870 0.084 0.000 1.199 45 L CA -1.426 53.474 54.840 0.100 0.000 0.818 45 L CB 0.550 42.694 42.059 0.141 0.000 1.102 45 L HN 0.427 nan 8.230 nan 0.000 0.473 46 P HA -0.055 nan 4.420 nan 0.000 0.269 46 P C -1.043 176.189 177.300 -0.112 0.000 1.211 46 P CA 0.028 63.096 63.100 -0.052 0.000 0.781 46 P CB 0.319 31.976 31.700 -0.073 0.000 0.877 47 N N 1.210 119.731 118.700 -0.299 0.000 2.479 47 N HA 0.092 4.832 4.740 -0.000 0.000 0.285 47 N C 1.158 176.501 175.510 -0.279 0.000 1.075 47 N CA -0.538 52.216 53.050 -0.493 0.000 0.967 47 N CB 0.483 38.332 38.487 -1.064 0.000 1.137 47 N HN 0.225 nan 8.380 nan 0.000 0.472 48 R N 2.431 122.813 120.500 -0.197 0.000 2.120 48 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 48 R C 0.725 176.934 176.300 -0.151 0.000 1.123 48 R CA 0.900 56.908 56.100 -0.152 0.000 0.975 48 R CB -0.188 30.046 30.300 -0.109 0.000 0.866 48 R HN 0.529 nan 8.270 nan 0.000 0.446 49 V N -0.268 119.550 119.914 -0.161 0.000 2.421 49 V HA 0.443 4.563 4.120 -0.000 0.000 0.271 49 V C 0.619 176.630 176.094 -0.137 0.000 1.031 49 V CA 0.611 62.833 62.300 -0.130 0.000 1.032 49 V CB 0.442 32.202 31.823 -0.106 0.000 1.009 49 V HN 0.584 nan 8.190 nan 0.000 0.477 50 G N 4.093 112.827 108.800 -0.110 0.000 2.254 50 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.225 50 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.225 50 G C -0.079 174.759 174.900 -0.103 0.000 1.003 50 G CA 0.012 45.052 45.100 -0.099 0.000 0.622 50 G HN 1.374 nan 8.290 nan 0.000 0.507 51 L N 3.620 124.769 121.223 -0.124 0.000 2.562 51 L HA 0.515 4.855 4.340 -0.000 0.000 0.271 51 L C -1.528 175.272 176.870 -0.116 0.000 1.167 51 L CA -1.198 53.567 54.840 -0.125 0.000 0.917 51 L CB 0.091 42.059 42.059 -0.152 0.000 1.187 51 L HN 0.065 nan 8.230 nan 0.000 0.482 52 P HA 0.137 nan 4.420 nan 0.000 0.275 52 P C 0.670 177.910 177.300 -0.100 0.000 1.228 52 P CA -0.423 62.624 63.100 -0.088 0.000 0.786 52 P CB 0.564 32.226 31.700 -0.063 0.000 0.927 53 I N 0.565 121.061 120.570 -0.124 0.000 2.454 53 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 53 I C 1.637 177.782 176.117 0.047 0.000 1.156 53 I CA 1.303 62.527 61.300 -0.127 0.000 1.433 53 I CB -1.688 36.093 38.000 -0.364 0.000 1.082 53 I HN 0.331 nan 8.210 nan 0.000 0.432 54 N N 1.660 120.365 118.700 0.009 0.000 2.573 54 N HA -0.204 4.536 4.740 -0.000 0.000 0.187 54 N C 1.053 176.657 175.510 0.156 0.000 1.107 54 N CA 0.911 53.989 53.050 0.045 0.000 0.918 54 N CB -0.301 38.160 38.487 -0.044 0.000 0.966 54 N HN 0.678 nan 8.380 nan 0.000 0.448 55 Q N -0.855 119.008 119.800 0.105 0.000 2.084 55 Q HA 0.267 4.607 4.340 -0.000 0.000 0.230 55 Q C 0.809 176.773 176.000 -0.061 0.000 0.806 55 Q CA -0.368 55.471 55.803 0.061 0.000 1.083 55 Q CB 0.950 29.685 28.738 -0.005 0.000 1.208 55 Q HN 0.037 nan 8.270 nan 0.000 0.462 56 R N 0.067 120.474 120.500 -0.156 0.000 2.173 56 R HA 0.162 4.502 4.340 -0.000 0.000 0.208 56 R C -0.508 175.181 176.300 -1.019 0.000 1.035 56 R CA 1.071 56.807 56.100 -0.607 0.000 1.004 56 R CB 0.444 30.286 30.300 -0.764 0.000 0.917 56 R HN -0.007 nan 8.270 nan 0.000 0.462 57 F N -0.586 119.101 119.950 -0.439 0.000 2.640 57 F HA 0.482 5.009 4.527 -0.000 0.000 0.324 57 F C -0.144 175.469 175.800 -0.312 0.000 1.077 57 F CA -1.467 56.237 58.000 -0.493 0.000 0.965 57 F CB 1.489 40.011 39.000 -0.796 0.000 1.351 57 F HN -0.173 nan 8.300 nan 0.000 0.487 58 I N -0.147 120.467 120.570 0.073 0.000 2.802 58 I HA 0.710 4.880 4.170 -0.000 0.000 0.298 58 I C -1.944 174.263 176.117 0.151 0.000 1.176 58 I CA -0.979 60.394 61.300 0.122 0.000 1.025 58 I CB 2.475 40.540 38.000 0.109 0.000 1.243 58 I HN 0.406 nan 8.210 nan 0.000 0.424 59 L N 4.895 126.231 121.223 0.189 0.000 2.334 59 L HA 0.707 5.047 4.340 -0.000 0.000 0.276 59 L C -0.759 176.255 176.870 0.240 0.000 1.014 59 L CA -1.199 53.779 54.840 0.230 0.000 0.815 59 L CB 2.074 44.293 42.059 0.266 0.000 1.268 59 L HN 0.395 nan 8.230 nan 0.000 0.428 60 V N 1.856 121.930 119.914 0.267 0.000 2.350 60 V HA 0.227 4.347 4.120 -0.000 0.000 0.285 60 V C -0.159 176.082 176.094 0.245 0.000 1.014 60 V CA -0.502 61.969 62.300 0.285 0.000 0.831 60 V CB 1.562 33.588 31.823 0.339 0.000 1.000 60 V HN 0.734 nan 8.190 nan 0.000 0.433 61 E N 5.196 125.517 120.200 0.202 0.000 2.044 61 E HA 0.465 4.815 4.350 -0.000 0.000 0.282 61 E C -1.080 175.581 176.600 0.101 0.000 1.031 61 E CA -0.373 56.115 56.400 0.148 0.000 0.824 61 E CB 0.751 30.528 29.700 0.127 0.000 1.076 61 E HN 0.600 nan 8.360 nan 0.000 0.395 62 L N 3.385 124.663 121.223 0.092 0.000 2.295 62 L HA 0.431 4.771 4.340 -0.000 0.000 0.285 62 L C -0.323 176.542 176.870 -0.007 0.000 1.035 62 L CA -0.541 54.327 54.840 0.046 0.000 0.806 62 L CB 1.721 43.830 42.059 0.083 0.000 1.214 62 L HN 0.474 nan 8.230 nan 0.000 0.426 63 S N 1.829 117.484 115.700 -0.076 0.000 2.568 63 S HA 0.640 5.110 4.470 -0.000 0.000 0.293 63 S C -0.839 173.677 174.600 -0.139 0.000 1.089 63 S CA -0.969 57.170 58.200 -0.102 0.000 0.945 63 S CB 2.096 65.234 63.200 -0.103 0.000 1.077 63 S HN 0.753 nan 8.310 nan 0.000 0.485 64 N N -0.306 118.321 118.700 -0.122 0.000 2.966 64 N HA 0.313 5.053 4.740 -0.000 0.000 0.314 64 N C 0.224 175.695 175.510 -0.065 0.000 1.397 64 N CA -0.799 52.193 53.050 -0.097 0.000 0.776 64 N CB -0.237 38.209 38.487 -0.068 0.000 1.576 64 N HN 0.642 nan 8.380 nan 0.000 0.592 65 H N -0.878 118.125 119.070 -0.112 0.000 2.491 65 H HA 0.268 4.824 4.556 -0.000 0.000 0.290 65 H C 1.255 176.535 175.328 -0.080 0.000 1.050 65 H CA 1.788 57.781 56.048 -0.091 0.000 1.309 65 H CB -0.209 29.509 29.762 -0.075 0.000 1.392 65 H HN 0.664 nan 8.280 nan 0.000 0.554 66 A N 0.097 122.811 122.820 -0.176 0.000 2.238 66 A HA 0.059 4.379 4.320 -0.000 0.000 0.208 66 A C 0.566 178.014 177.584 -0.227 0.000 1.177 66 A CA 0.667 52.577 52.037 -0.211 0.000 0.804 66 A CB -0.041 18.893 19.000 -0.110 0.000 0.823 66 A HN 0.530 nan 8.150 nan 0.000 0.482 67 E N -1.461 118.607 120.200 -0.219 0.000 2.868 67 E HA -0.176 4.174 4.350 -0.000 0.000 0.278 67 E C -0.622 175.838 176.600 -0.233 0.000 1.009 67 E CA 0.698 56.981 56.400 -0.196 0.000 0.856 67 E CB -2.167 27.426 29.700 -0.178 0.000 1.428 67 E HN 0.659 nan 8.360 nan 0.000 0.423 68 L N 0.334 121.391 121.223 -0.277 0.000 2.322 68 L HA 0.447 4.787 4.340 -0.000 0.000 0.279 68 L C 0.639 177.371 176.870 -0.229 0.000 1.036 68 L CA -0.467 54.122 54.840 -0.418 0.000 0.807 68 L CB 1.804 43.499 42.059 -0.607 0.000 1.226 68 L HN -0.136 nan 8.230 nan 0.000 0.433 69 S N 1.319 116.926 115.700 -0.154 0.000 2.566 69 S HA 0.769 5.239 4.470 -0.000 0.000 0.298 69 S C -1.023 173.648 174.600 0.118 0.000 1.083 69 S CA -0.572 57.621 58.200 -0.011 0.000 0.978 69 S CB 2.745 65.944 63.200 -0.001 0.000 1.073 69 S HN 0.327 nan 8.310 nan 0.000 0.491 70 V N 1.637 121.616 119.914 0.109 0.000 2.969 70 V HA 0.598 4.718 4.120 -0.000 0.000 0.304 70 V C -1.341 174.837 176.094 0.139 0.000 1.192 70 V CA -0.357 62.037 62.300 0.157 0.000 0.962 70 V CB 2.660 34.575 31.823 0.154 0.000 1.045 70 V HN 0.945 nan 8.190 nan 0.000 0.428 71 T N 6.797 121.433 114.554 0.138 0.000 2.809 71 T HA 0.577 4.927 4.350 -0.000 0.000 0.296 71 T C -0.419 174.448 174.700 0.279 0.000 1.015 71 T CA -0.238 61.973 62.100 0.185 0.000 0.954 71 T CB 0.809 69.787 68.868 0.185 0.000 0.950 71 T HN 0.442 nan 8.240 nan 0.000 0.450 72 L N 2.411 123.825 121.223 0.317 0.000 2.375 72 L HA 0.726 5.066 4.340 -0.000 0.000 0.271 72 L C 0.514 177.625 176.870 0.402 0.000 1.107 72 L CA -0.899 54.163 54.840 0.371 0.000 0.806 72 L CB 0.848 43.090 42.059 0.305 0.000 1.146 72 L HN 0.644 nan 8.230 nan 0.000 0.447 73 A N 3.649 126.709 122.820 0.399 0.000 2.287 73 A HA 0.725 5.045 4.320 -0.000 0.000 0.317 73 A C -0.958 176.781 177.584 0.257 0.000 1.220 73 A CA -0.446 51.740 52.037 0.249 0.000 0.835 73 A CB 0.809 19.845 19.000 0.059 0.000 1.180 73 A HN 0.476 nan 8.150 nan 0.000 0.500 74 L N 2.009 123.388 121.223 0.259 0.000 2.317 74 L HA 0.394 4.734 4.340 -0.000 0.000 0.281 74 L C 0.012 177.101 176.870 0.364 0.000 1.024 74 L CA -0.266 54.741 54.840 0.277 0.000 0.810 74 L CB 1.687 43.855 42.059 0.182 0.000 1.240 74 L HN 0.703 nan 8.230 nan 0.000 0.427 75 D N 1.853 122.460 120.400 0.345 0.000 2.317 75 D HA 0.065 4.705 4.640 -0.000 0.000 0.252 75 D C 0.895 177.198 176.300 0.006 0.000 1.174 75 D CA 0.026 54.115 54.000 0.147 0.000 0.866 75 D CB 1.793 42.694 40.800 0.169 0.000 1.127 75 D HN 0.265 nan 8.370 nan 0.000 0.467 76 V N 3.577 123.401 119.914 -0.150 0.000 2.594 76 V HA -0.217 3.903 4.120 -0.000 0.000 0.253 76 V C 2.383 178.456 176.094 -0.036 0.000 1.069 76 V CA 2.429 64.678 62.300 -0.086 0.000 1.082 76 V CB -0.534 31.206 31.823 -0.137 0.000 0.680 76 V HN 0.833 nan 8.190 nan 0.000 0.469 77 T N -1.253 113.266 114.554 -0.059 0.000 3.118 77 T HA -0.040 4.310 4.350 -0.000 0.000 0.260 77 T C 1.022 175.792 174.700 0.116 0.000 1.139 77 T CA 1.166 63.265 62.100 -0.001 0.000 1.085 77 T CB -0.253 68.580 68.868 -0.058 0.000 0.934 77 T HN 0.678 nan 8.240 nan 0.000 0.518 78 N N -0.254 118.546 118.700 0.166 0.000 1.938 78 N HA 0.294 5.034 4.740 -0.000 0.000 0.225 78 N C 0.890 176.526 175.510 0.210 0.000 1.400 78 N CA 0.352 53.603 53.050 0.335 0.000 0.772 78 N CB -0.117 38.564 38.487 0.324 0.000 1.124 78 N HN 0.529 nan 8.380 nan 0.000 0.513 79 A N -0.577 122.319 122.820 0.127 0.000 2.899 79 A HA -0.271 4.049 4.320 -0.000 0.000 0.257 79 A C -0.264 177.370 177.584 0.084 0.000 1.335 79 A CA 0.785 52.850 52.037 0.047 0.000 0.924 79 A CB -2.882 16.066 19.000 -0.086 0.000 1.105 79 A HN 0.594 nan 8.150 nan 0.000 0.765 80 Y N -0.303 120.012 120.300 0.026 0.000 2.359 80 Y HA 0.421 4.971 4.550 -0.000 0.000 0.330 80 Y C 0.664 176.640 175.900 0.127 0.000 1.143 80 Y CA 0.527 58.654 58.100 0.045 0.000 1.318 80 Y CB 0.943 39.442 38.460 0.065 0.000 1.234 80 Y HN 0.259 nan 8.280 nan 0.000 0.522 81 V N 7.977 127.964 119.914 0.122 0.000 2.427 81 V HA 0.009 4.129 4.120 -0.000 0.000 0.268 81 V C 0.771 177.164 176.094 0.497 0.000 1.046 81 V CA 0.313 62.775 62.300 0.270 0.000 0.970 81 V CB 0.477 32.435 31.823 0.225 0.000 1.001 81 V HN 0.861 nan 8.190 nan 0.000 0.476 82 V N 2.527 122.734 119.914 0.488 0.000 2.992 82 V HA 0.685 4.805 4.120 -0.000 0.000 0.250 82 V C 0.807 177.139 176.094 0.397 0.000 1.090 82 V CA 1.178 63.792 62.300 0.524 0.000 1.101 82 V CB -0.100 31.945 31.823 0.369 0.000 0.743 82 V HN 0.975 nan 8.190 nan 0.000 0.468 83 G N -0.437 108.552 108.800 0.315 0.000 2.342 83 G HA2 0.529 4.489 3.960 -0.000 0.000 0.297 83 G HA3 0.529 4.489 3.960 -0.000 0.000 0.297 83 G C -1.741 173.381 174.900 0.370 0.000 1.313 83 G CA -0.192 45.022 45.100 0.190 0.000 0.830 83 G HN 1.032 nan 8.290 nan 0.000 0.506 84 Y N -1.094 119.206 120.300 -0.000 0.000 2.625 84 Y HA 0.889 5.439 4.550 -0.000 0.000 0.338 84 Y C -0.819 174.807 175.900 -0.457 0.000 1.123 84 Y CA -1.694 56.374 58.100 -0.054 0.000 1.046 84 Y CB 1.665 40.172 38.460 0.078 0.000 1.299 84 Y HN 0.698 nan 8.280 nan 0.000 0.464 85 R N 2.100 122.180 120.500 -0.700 0.000 2.534 85 R HA 0.872 5.212 4.340 -0.000 0.000 0.301 85 R C -1.870 174.238 176.300 -0.320 0.000 0.961 85 R CA -0.866 54.704 56.100 -0.884 0.000 0.871 85 R CB 1.653 31.126 30.300 -1.379 0.000 1.170 85 R HN 1.129 nan 8.270 nan 0.000 0.446 86 A N 3.183 125.844 122.820 -0.264 0.000 2.457 86 A HA 0.587 4.907 4.320 -0.000 0.000 0.283 86 A C 0.382 177.881 177.584 -0.142 0.000 1.166 86 A CA 0.096 52.077 52.037 -0.093 0.000 0.740 86 A CB 1.035 20.002 19.000 -0.054 0.000 1.181 86 A HN 1.076 nan 8.150 nan 0.000 0.446 87 G N 3.125 111.904 108.800 -0.034 0.000 2.565 87 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.295 87 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.295 87 G C 0.879 175.738 174.900 -0.068 0.000 1.165 87 G CA 0.835 45.929 45.100 -0.011 0.000 0.977 87 G HN 1.682 nan 8.290 nan 0.000 0.546 88 N N 1.142 119.801 118.700 -0.069 0.000 2.353 88 N HA 0.203 4.943 4.740 -0.000 0.000 0.185 88 N C 0.732 176.153 175.510 -0.149 0.000 1.098 88 N CA 1.315 54.315 53.050 -0.085 0.000 0.872 88 N CB 0.191 38.650 38.487 -0.047 0.000 0.970 88 N HN 0.608 nan 8.380 nan 0.000 0.467 89 S N -0.232 115.356 115.700 -0.187 0.000 2.621 89 S HA 0.819 5.289 4.470 -0.000 0.000 0.302 89 S C -0.616 173.632 174.600 -0.588 0.000 1.093 89 S CA -0.743 57.258 58.200 -0.331 0.000 1.017 89 S CB 1.959 65.070 63.200 -0.147 0.000 1.077 89 S HN 0.466 nan 8.310 nan 0.000 0.517 90 A N 1.432 123.724 122.820 -0.880 0.000 2.398 90 A HA 0.768 5.088 4.320 -0.000 0.000 0.301 90 A C -1.903 174.825 177.584 -1.426 0.000 1.041 90 A CA -0.614 50.798 52.037 -1.043 0.000 0.711 90 A CB 0.694 19.290 19.000 -0.673 0.000 1.240 90 A HN 0.704 nan 8.150 nan 0.000 0.420 91 Y N 0.554 120.216 120.300 -1.063 0.000 2.409 91 Y HA 0.738 5.288 4.550 -0.000 0.000 0.343 91 Y C -0.799 174.418 175.900 -1.139 0.000 0.973 91 Y CA -0.800 56.684 58.100 -1.026 0.000 1.064 91 Y CB 1.926 39.868 38.460 -0.864 0.000 1.207 91 Y HN 0.557 nan 8.280 nan 0.000 0.452 92 F N 2.030 121.715 119.950 -0.442 0.000 2.556 92 F HA 0.523 5.050 4.527 -0.000 0.000 0.314 92 F C -0.624 175.077 175.800 -0.166 0.000 1.106 92 F CA -1.446 56.411 58.000 -0.237 0.000 0.911 92 F CB 0.982 39.907 39.000 -0.124 0.000 1.190 92 F HN 0.250 nan 8.300 nan 0.000 0.448 93 F N 0.972 121.088 119.950 0.278 0.000 2.485 93 F HA 0.098 4.625 4.527 -0.000 0.000 0.327 93 F C 1.235 177.139 175.800 0.174 0.000 1.203 93 F CA -0.274 57.840 58.000 0.191 0.000 1.295 93 F CB 0.169 39.258 39.000 0.149 0.000 1.191 93 F HN 0.433 nan 8.300 nan 0.000 0.588 94 H N 3.003 122.224 119.070 0.252 0.000 3.026 94 H HA 0.105 4.661 4.556 -0.000 0.000 0.289 94 H C -2.227 173.180 175.328 0.132 0.000 1.022 94 H CA -1.602 54.536 56.048 0.151 0.000 1.477 94 H CB 0.451 30.286 29.762 0.122 0.000 1.510 94 H HN 0.193 nan 8.280 nan 0.000 0.535 95 P HA -0.035 nan 4.420 nan 0.000 0.268 95 P C -0.076 177.007 177.300 -0.361 0.000 1.205 95 P CA 0.070 63.039 63.100 -0.219 0.000 0.771 95 P CB 0.490 32.081 31.700 -0.182 0.000 0.858 96 D N 0.661 120.942 120.400 -0.197 0.000 2.325 96 D HA 0.041 4.681 4.640 -0.000 0.000 0.225 96 D C -0.045 176.186 176.300 -0.114 0.000 1.096 96 D CA -0.294 53.613 54.000 -0.155 0.000 0.844 96 D CB -0.470 40.281 40.800 -0.082 0.000 0.925 96 D HN 0.413 nan 8.370 nan 0.000 0.513 97 N N -2.159 116.468 118.700 -0.121 0.000 3.227 97 N HA -0.011 4.728 4.740 -0.000 0.000 0.241 97 N C 0.045 175.512 175.510 -0.072 0.000 1.480 97 N CA -0.855 52.148 53.050 -0.077 0.000 0.886 97 N CB 0.670 39.121 38.487 -0.059 0.000 1.406 97 N HN -0.216 nan 8.380 nan 0.000 0.514 98 Q N -0.259 119.513 119.800 -0.047 0.000 2.123 98 Q HA -0.025 4.315 4.340 -0.000 0.000 0.199 98 Q C 0.471 176.451 176.000 -0.033 0.000 0.966 98 Q CA 1.851 57.631 55.803 -0.037 0.000 0.845 98 Q CB -0.051 28.673 28.738 -0.024 0.000 0.907 98 Q HN 0.720 nan 8.270 nan 0.000 0.439 99 E N 0.782 120.962 120.200 -0.033 0.000 2.110 99 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 99 E C 1.644 178.232 176.600 -0.021 0.000 0.988 99 E CA 1.401 57.785 56.400 -0.027 0.000 0.804 99 E CB -0.106 29.571 29.700 -0.038 0.000 0.745 99 E HN 0.345 nan 8.360 nan 0.000 0.458 100 D N 0.067 120.446 120.400 -0.034 0.000 2.117 100 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 100 D C 1.816 178.093 176.300 -0.039 0.000 0.982 100 D CA 1.442 55.428 54.000 -0.024 0.000 0.828 100 D CB -0.381 40.389 40.800 -0.050 0.000 0.967 100 D HN 0.203 nan 8.370 nan 0.000 0.464 101 A N 0.753 123.534 122.820 -0.065 0.000 2.019 101 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 101 A C 2.083 179.623 177.584 -0.073 0.000 1.164 101 A CA 1.273 53.258 52.037 -0.086 0.000 0.644 101 A CB -0.263 18.692 19.000 -0.076 0.000 0.805 101 A HN 0.055 nan 8.150 nan 0.000 0.449 102 E N -0.111 120.073 120.200 -0.027 0.000 2.122 102 E HA 0.018 4.368 4.350 -0.000 0.000 0.190 102 E C 2.244 178.906 176.600 0.104 0.000 0.977 102 E CA 0.922 57.331 56.400 0.015 0.000 0.820 102 E CB -0.179 29.540 29.700 0.031 0.000 0.770 102 E HN 0.477 nan 8.360 nan 0.000 0.462 103 A N 2.051 124.935 122.820 0.106 0.000 1.877 103 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 103 A C 2.275 179.990 177.584 0.218 0.000 1.186 103 A CA 1.514 53.683 52.037 0.221 0.000 0.620 103 A CB -0.964 18.155 19.000 0.198 0.000 0.822 103 A HN 0.450 nan 8.150 nan 0.000 0.443 104 I N -1.047 119.492 120.570 -0.053 0.000 3.010 104 I HA -0.122 4.048 4.170 -0.000 0.000 0.271 104 I C 1.851 177.678 176.117 -0.484 0.000 1.293 104 I CA 1.793 62.827 61.300 -0.444 0.000 1.452 104 I CB -0.948 36.621 38.000 -0.719 0.000 1.082 104 I HN 0.340 nan 8.210 nan 0.000 0.484 105 T N -2.701 111.710 114.554 -0.238 0.000 3.118 105 T HA -0.039 4.311 4.350 -0.000 0.000 0.260 105 T C 1.460 175.980 174.700 -0.300 0.000 1.139 105 T CA 0.720 62.653 62.100 -0.278 0.000 1.085 105 T CB -0.687 68.031 68.868 -0.249 0.000 0.934 105 T HN 0.568 nan 8.240 nan 0.000 0.518 106 H N -0.017 118.993 119.070 -0.099 0.000 2.551 106 H HA 0.410 4.966 4.556 -0.000 0.000 0.271 106 H C 0.332 175.660 175.328 0.001 0.000 0.984 106 H CA -0.137 55.914 56.048 0.005 0.000 1.164 106 H CB 0.480 30.327 29.762 0.141 0.000 1.437 106 H HN 0.359 nan 8.280 nan 0.000 0.550 107 L N 0.762 121.923 121.223 -0.102 0.000 2.334 107 L HA 0.131 4.471 4.340 -0.000 0.000 0.275 107 L C -0.007 176.791 176.870 -0.120 0.000 1.036 107 L CA -0.768 53.891 54.840 -0.302 0.000 0.807 107 L CB 0.778 42.416 42.059 -0.703 0.000 1.231 107 L HN 0.033 nan 8.230 nan 0.000 0.438 108 F N 0.119 120.145 119.950 0.126 0.000 2.970 108 F HA -0.262 4.265 4.527 -0.000 0.000 0.251 108 F C 1.802 177.621 175.800 0.033 0.000 0.993 108 F CA 0.928 58.970 58.000 0.070 0.000 0.869 108 F CB -2.549 36.475 39.000 0.039 0.000 0.762 108 F HN 0.689 nan 8.300 nan 0.000 0.817 109 T N -3.139 111.490 114.554 0.125 0.000 2.929 109 T HA -0.207 4.143 4.350 -0.000 0.000 0.271 109 T C 1.480 176.200 174.700 0.035 0.000 1.085 109 T CA 1.361 63.489 62.100 0.045 0.000 1.125 109 T CB -0.160 68.707 68.868 -0.002 0.000 0.874 109 T HN 0.618 nan 8.240 nan 0.000 0.494 110 D N 2.093 122.529 120.400 0.060 0.000 2.349 110 D HA 0.010 4.650 4.640 -0.000 0.000 0.215 110 D C 1.013 177.317 176.300 0.007 0.000 1.016 110 D CA -0.035 53.982 54.000 0.028 0.000 0.870 110 D CB -0.663 40.159 40.800 0.036 0.000 0.917 110 D HN 0.521 nan 8.370 nan 0.000 0.524 111 V N -0.891 119.028 119.914 0.008 0.000 2.963 111 V HA 0.062 4.182 4.120 -0.000 0.000 0.306 111 V C 0.935 176.972 176.094 -0.095 0.000 1.077 111 V CA -0.286 61.976 62.300 -0.064 0.000 1.124 111 V CB 1.006 32.753 31.823 -0.125 0.000 0.987 111 V HN -0.183 nan 8.190 nan 0.000 0.487 112 Q N 1.460 121.190 119.800 -0.116 0.000 2.354 112 Q HA 0.259 4.599 4.340 -0.000 0.000 0.203 112 Q C 0.139 176.023 176.000 -0.194 0.000 0.933 112 Q CA 0.859 56.590 55.803 -0.120 0.000 0.901 112 Q CB -0.013 28.676 28.738 -0.082 0.000 1.007 112 Q HN 0.853 nan 8.270 nan 0.000 0.495 113 N N 1.377 119.904 118.700 -0.288 0.000 2.531 113 N HA 0.291 5.031 4.740 -0.000 0.000 0.268 113 N C -1.118 173.914 175.510 -0.795 0.000 1.023 113 N CA -0.247 52.480 53.050 -0.538 0.000 0.896 113 N CB 1.493 39.734 38.487 -0.411 0.000 1.233 113 N HN 0.047 nan 8.380 nan 0.000 0.512 114 R N 2.139 122.192 120.500 -0.744 0.000 2.295 114 R HA 0.427 4.767 4.340 -0.000 0.000 0.324 114 R C -0.979 174.903 176.300 -0.697 0.000 0.968 114 R CA -0.496 55.264 56.100 -0.567 0.000 0.837 114 R CB 1.002 31.198 30.300 -0.173 0.000 1.133 114 R HN 0.442 nan 8.270 nan 0.000 0.450 115 Y N 0.028 120.095 120.300 -0.389 0.000 2.499 115 Y HA 0.374 4.924 4.550 -0.000 0.000 0.347 115 Y C 0.213 175.947 175.900 -0.278 0.000 0.987 115 Y CA -0.906 57.018 58.100 -0.293 0.000 1.044 115 Y CB 2.560 40.827 38.460 -0.322 0.000 1.245 115 Y HN 0.372 nan 8.280 nan 0.000 0.461 116 T N 3.824 118.399 114.554 0.035 0.000 2.815 116 T HA 0.435 4.785 4.350 -0.000 0.000 0.289 116 T C -0.553 174.168 174.700 0.034 0.000 1.000 116 T CA -0.696 61.418 62.100 0.024 0.000 0.958 116 T CB -0.032 68.914 68.868 0.131 0.000 0.944 116 T HN 0.184 nan 8.240 nan 0.000 0.442 117 F N 1.438 121.417 119.950 0.049 0.000 2.586 117 F HA 0.348 4.875 4.527 -0.000 0.000 0.335 117 F C 1.602 177.341 175.800 -0.103 0.000 1.210 117 F CA -0.831 57.073 58.000 -0.160 0.000 1.359 117 F CB 0.274 38.795 39.000 -0.798 0.000 1.142 117 F HN 0.645 nan 8.300 nan 0.000 0.606 118 A N 1.349 124.267 122.820 0.163 0.000 2.195 118 A HA 0.222 4.542 4.320 -0.000 0.000 0.210 118 A C 0.076 177.718 177.584 0.097 0.000 1.165 118 A CA 0.073 52.166 52.037 0.094 0.000 0.806 118 A CB -0.901 18.197 19.000 0.163 0.000 0.847 118 A HN 0.505 nan 8.150 nan 0.000 0.482 119 F N -2.519 117.568 119.950 0.228 0.000 2.523 119 F HA 0.810 5.337 4.527 -0.000 0.000 0.329 119 F C 0.532 176.518 175.800 0.311 0.000 1.061 119 F CA -1.401 56.711 58.000 0.187 0.000 0.967 119 F CB 0.349 39.413 39.000 0.107 0.000 1.218 119 F HN -0.007 nan 8.300 nan 0.000 0.480 120 G N -0.586 108.407 108.800 0.322 0.000 2.535 120 G HA2 0.435 4.395 3.960 -0.000 0.000 0.303 120 G HA3 0.435 4.395 3.960 -0.000 0.000 0.303 120 G C 0.357 175.158 174.900 -0.164 0.000 1.237 120 G CA -0.697 44.503 45.100 0.166 0.000 0.986 120 G HN 1.141 nan 8.290 nan 0.000 0.494 121 G N -1.137 107.273 108.800 -0.650 0.000 3.371 121 G HA2 0.168 4.128 3.960 -0.000 0.000 0.248 121 G HA3 0.168 4.128 3.960 -0.000 0.000 0.248 121 G C 0.490 174.967 174.900 -0.705 0.000 1.161 121 G CA -0.298 43.906 45.100 -1.493 0.000 0.796 121 G HN 0.820 nan 8.290 nan 0.000 0.539 122 N N -1.433 117.106 118.700 -0.269 0.000 2.467 122 N HA 0.150 4.890 4.740 -0.000 0.000 0.262 122 N C 0.727 176.132 175.510 -0.175 0.000 1.234 122 N CA -0.621 52.311 53.050 -0.197 0.000 0.952 122 N CB 0.812 39.302 38.487 0.005 0.000 1.158 122 N HN -0.009 nan 8.380 nan 0.000 0.463 123 Y N -0.192 120.076 120.300 -0.053 0.000 2.165 123 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 123 Y C 1.860 177.747 175.900 -0.022 0.000 1.155 123 Y CA 1.307 59.383 58.100 -0.040 0.000 1.164 123 Y CB -0.499 37.950 38.460 -0.018 0.000 0.978 123 Y HN 0.666 nan 8.280 nan 0.000 0.513 124 D N -0.375 120.121 120.400 0.160 0.000 2.116 124 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 124 D C 2.341 178.673 176.300 0.053 0.000 0.998 124 D CA 1.600 55.654 54.000 0.091 0.000 0.836 124 D CB -0.085 40.761 40.800 0.076 0.000 0.951 124 D HN 0.164 nan 8.370 nan 0.000 0.449 125 R N 0.476 121.001 120.500 0.043 0.000 2.080 125 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 125 R C 2.283 178.568 176.300 -0.024 0.000 1.137 125 R CA 0.915 57.028 56.100 0.021 0.000 0.943 125 R CB -0.727 29.610 30.300 0.061 0.000 0.846 125 R HN 0.072 nan 8.270 nan 0.000 0.431 126 L N 1.164 122.383 121.223 -0.006 0.000 2.131 126 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 126 L C 1.952 178.828 176.870 0.010 0.000 1.092 126 L CA 1.759 56.597 54.840 -0.003 0.000 0.759 126 L CB -0.802 41.288 42.059 0.051 0.000 0.903 126 L HN 0.333 nan 8.230 nan 0.000 0.435 127 E N -1.302 118.919 120.200 0.035 0.000 2.152 127 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 127 E C 2.127 178.720 176.600 -0.011 0.000 0.983 127 E CA 0.640 57.051 56.400 0.019 0.000 0.818 127 E CB -0.005 29.710 29.700 0.025 0.000 0.758 127 E HN 0.562 nan 8.360 nan 0.000 0.467 128 Q N 0.195 119.982 119.800 -0.021 0.000 2.046 128 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 128 Q C 2.004 177.962 176.000 -0.070 0.000 0.975 128 Q CA 0.966 56.747 55.803 -0.037 0.000 0.836 128 Q CB 0.036 28.755 28.738 -0.031 0.000 0.896 128 Q HN 0.144 nan 8.270 nan 0.000 0.428 129 L N -0.176 120.975 121.223 -0.119 0.000 2.201 129 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 129 L C 1.992 178.792 176.870 -0.116 0.000 1.105 129 L CA 1.634 56.368 54.840 -0.178 0.000 0.775 129 L CB -0.735 41.111 42.059 -0.354 0.000 0.913 129 L HN 0.168 nan 8.230 nan 0.000 0.440 130 A N -1.549 121.228 122.820 -0.072 0.000 2.132 130 A HA 0.390 4.710 4.320 -0.000 0.000 0.213 130 A C 1.804 179.369 177.584 -0.032 0.000 1.154 130 A CA 0.726 52.738 52.037 -0.042 0.000 0.753 130 A CB -0.446 18.546 19.000 -0.015 0.000 0.826 130 A HN 0.479 nan 8.150 nan 0.000 0.469 131 G N -0.957 107.823 108.800 -0.032 0.000 2.153 131 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.252 131 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.252 131 G C -0.158 174.731 174.900 -0.018 0.000 0.994 131 G CA 0.370 45.455 45.100 -0.024 0.000 0.698 131 G HN 0.551 nan 8.290 nan 0.000 0.521 132 N N -1.075 117.615 118.700 -0.016 0.000 2.484 132 N HA 0.554 5.294 4.740 -0.000 0.000 0.269 132 N C -0.143 175.358 175.510 -0.015 0.000 1.237 132 N CA -0.656 52.385 53.050 -0.015 0.000 0.838 132 N CB 1.684 40.162 38.487 -0.015 0.000 1.593 132 N HN 0.106 nan 8.380 nan 0.000 0.485 133 L N 1.305 122.515 121.223 -0.021 0.000 2.431 133 L HA 0.445 4.785 4.340 -0.000 0.000 0.260 133 L C 2.055 178.896 176.870 -0.048 0.000 1.098 133 L CA -0.610 54.212 54.840 -0.031 0.000 0.800 133 L CB 1.000 43.040 42.059 -0.032 0.000 1.210 133 L HN 0.441 nan 8.230 nan 0.000 0.465 134 R N 0.511 120.961 120.500 -0.083 0.000 2.105 134 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 134 R C 1.780 178.029 176.300 -0.085 0.000 1.135 134 R CA 1.557 57.586 56.100 -0.118 0.000 0.967 134 R CB -0.079 30.083 30.300 -0.230 0.000 0.861 134 R HN 0.630 nan 8.270 nan 0.000 0.442 135 E N 0.072 120.229 120.200 -0.072 0.000 2.401 135 E HA -0.182 4.167 4.350 -0.000 0.000 0.199 135 E C 0.525 177.101 176.600 -0.039 0.000 1.023 135 E CA 1.191 57.559 56.400 -0.052 0.000 0.859 135 E CB -0.306 29.369 29.700 -0.043 0.000 0.780 135 E HN 0.535 nan 8.360 nan 0.000 0.523 136 N N -0.042 118.637 118.700 -0.036 0.000 2.227 136 N HA 0.210 4.949 4.740 -0.000 0.000 0.196 136 N C 0.022 175.517 175.510 -0.024 0.000 1.142 136 N CA -0.175 52.859 53.050 -0.027 0.000 0.887 136 N CB 0.803 39.277 38.487 -0.023 0.000 1.022 136 N HN 0.026 nan 8.380 nan 0.000 0.500 137 I N 1.963 122.517 120.570 -0.026 0.000 2.312 137 I HA 0.096 4.266 4.170 -0.000 0.000 0.291 137 I C -0.023 176.083 176.117 -0.019 0.000 1.031 137 I CA -0.362 60.927 61.300 -0.019 0.000 1.293 137 I CB 0.910 38.902 38.000 -0.013 0.000 1.403 137 I HN 0.024 nan 8.210 nan 0.000 0.484 138 E N 6.504 126.695 120.200 -0.016 0.000 2.373 138 E HA 0.360 4.710 4.350 -0.000 0.000 0.267 138 E C -0.851 175.741 176.600 -0.014 0.000 1.032 138 E CA -0.195 56.195 56.400 -0.016 0.000 0.889 138 E CB 1.048 30.740 29.700 -0.014 0.000 0.984 138 E HN 0.436 nan 8.360 nan 0.000 0.425 139 L N 1.480 122.691 121.223 -0.019 0.000 2.342 139 L HA 0.789 5.129 4.340 -0.000 0.000 0.271 139 L C 0.410 177.261 176.870 -0.031 0.000 1.008 139 L CA -0.538 54.289 54.840 -0.020 0.000 0.818 139 L CB 1.939 43.983 42.059 -0.024 0.000 1.296 139 L HN 0.774 nan 8.230 nan 0.000 0.427 140 G N 0.657 109.434 108.800 -0.039 0.000 2.341 140 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.293 140 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.293 140 G C -0.378 174.494 174.900 -0.046 0.000 1.298 140 G CA -0.394 44.673 45.100 -0.054 0.000 0.868 140 G HN 0.588 nan 8.290 nan 0.000 0.540 141 N N -0.596 118.075 118.700 -0.048 0.000 2.216 141 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 141 N C 2.317 177.821 175.510 -0.011 0.000 1.017 141 N CA 1.780 54.818 53.050 -0.020 0.000 0.861 141 N CB -0.189 38.284 38.487 -0.024 0.000 0.986 141 N HN 0.658 nan 8.380 nan 0.000 0.428 142 G N 1.576 110.364 108.800 -0.020 0.000 2.446 142 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 142 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 142 G C -0.867 174.029 174.900 -0.007 0.000 1.168 142 G CA 0.474 45.565 45.100 -0.015 0.000 0.771 142 G HN 0.390 nan 8.290 nan 0.000 0.551 143 P HA -0.037 nan 4.420 nan 0.000 0.217 143 P C 1.973 179.276 177.300 0.006 0.000 1.150 143 P CA 0.420 63.519 63.100 -0.002 0.000 0.832 143 P CB -0.034 31.664 31.700 -0.004 0.000 0.787 144 L N 0.379 121.612 121.223 0.017 0.000 2.056 144 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 144 L C 2.279 179.162 176.870 0.021 0.000 1.078 144 L CA 1.961 56.824 54.840 0.039 0.000 0.749 144 L CB -1.343 40.768 42.059 0.087 0.000 0.901 144 L HN -0.143 nan 8.230 nan 0.000 0.433 145 E N 0.071 120.276 120.200 0.010 0.000 2.058 145 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 145 E C 1.996 178.595 176.600 -0.003 0.000 0.997 145 E CA 2.034 58.432 56.400 -0.004 0.000 0.801 145 E CB -0.201 29.496 29.700 -0.005 0.000 0.746 145 E HN 0.642 nan 8.360 nan 0.000 0.450 146 E N -0.268 119.933 120.200 0.002 0.000 2.106 146 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 146 E C 2.008 178.604 176.600 -0.007 0.000 0.984 146 E CA 0.933 57.338 56.400 0.008 0.000 0.806 146 E CB -0.185 29.520 29.700 0.009 0.000 0.750 146 E HN 0.426 nan 8.360 nan 0.000 0.458 147 A N 0.967 123.771 122.820 -0.025 0.000 1.969 147 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 147 A C 2.136 179.662 177.584 -0.098 0.000 1.169 147 A CA 0.915 52.911 52.037 -0.069 0.000 0.635 147 A CB -0.510 18.453 19.000 -0.062 0.000 0.810 147 A HN 0.154 nan 8.150 nan 0.000 0.445 148 I N -0.402 120.133 120.570 -0.059 0.000 2.286 148 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 148 I C 2.587 178.674 176.117 -0.050 0.000 1.115 148 I CA 1.336 62.600 61.300 -0.060 0.000 1.392 148 I CB -0.224 37.752 38.000 -0.041 0.000 1.065 148 I HN 0.232 nan 8.210 nan 0.000 0.418 149 S N 0.669 116.345 115.700 -0.041 0.000 2.357 149 S HA -0.060 4.410 4.470 -0.000 0.000 0.221 149 S C 2.307 176.941 174.600 0.057 0.000 1.031 149 S CA 1.146 59.323 58.200 -0.038 0.000 0.982 149 S CB -0.291 62.945 63.200 0.061 0.000 0.853 149 S HN 0.509 nan 8.310 nan 0.000 0.458 150 A N 1.473 124.329 122.820 0.061 0.000 1.883 150 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 150 A C 2.049 179.629 177.584 -0.006 0.000 1.186 150 A CA 1.378 53.453 52.037 0.065 0.000 0.624 150 A CB -0.777 18.212 19.000 -0.017 0.000 0.822 150 A HN 0.372 nan 8.150 nan 0.000 0.444 151 L N -2.002 119.125 121.223 -0.161 0.000 2.083 151 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 151 L C 2.357 179.217 176.870 -0.016 0.000 1.083 151 L CA 1.928 56.578 54.840 -0.317 0.000 0.752 151 L CB -1.185 40.486 42.059 -0.647 0.000 0.899 151 L HN 0.611 nan 8.230 nan 0.000 0.433 152 Y N -1.297 118.947 120.300 -0.094 0.000 2.163 152 Y HA -0.295 4.255 4.550 -0.000 0.000 0.288 152 Y C 2.133 177.990 175.900 -0.071 0.000 1.136 152 Y CA 1.652 59.688 58.100 -0.107 0.000 1.147 152 Y CB -0.351 37.913 38.460 -0.327 0.000 0.987 152 Y HN 0.181 nan 8.280 nan 0.000 0.509 153 Y N -1.333 119.038 120.300 0.119 0.000 2.578 153 Y HA -0.104 4.446 4.550 -0.000 0.000 0.297 153 Y C 1.957 177.856 175.900 -0.002 0.000 1.176 153 Y CA 0.316 58.454 58.100 0.063 0.000 1.315 153 Y CB -1.127 37.408 38.460 0.125 0.000 1.031 153 Y HN 0.329 nan 8.280 nan 0.000 0.524 154 Y N 0.940 121.245 120.300 0.009 0.000 2.242 154 Y HA -0.246 4.304 4.550 -0.000 0.000 0.291 154 Y C 2.608 178.462 175.900 -0.077 0.000 1.137 154 Y CA 1.435 59.501 58.100 -0.058 0.000 1.181 154 Y CB -0.436 37.937 38.460 -0.145 0.000 0.989 154 Y HN 0.146 nan 8.280 nan 0.000 0.527 155 S N -1.535 114.147 115.700 -0.029 0.000 2.469 155 S HA -0.143 4.327 4.470 -0.000 0.000 0.238 155 S C 1.403 175.973 174.600 -0.050 0.000 0.998 155 S CA 1.246 59.449 58.200 0.004 0.000 0.957 155 S CB -1.119 62.067 63.200 -0.024 0.000 0.764 155 S HN 0.582 nan 8.310 nan 0.000 0.514 156 T N -3.772 110.752 114.554 -0.050 0.000 3.266 156 T HA 0.609 4.958 4.350 -0.000 0.000 0.278 156 T C 1.306 175.981 174.700 -0.041 0.000 1.010 156 T CA 0.282 62.380 62.100 -0.002 0.000 0.909 156 T CB -0.052 68.883 68.868 0.112 0.000 1.122 156 T HN 1.012 nan 8.240 nan 0.000 0.536 157 G N 0.650 109.368 108.800 -0.137 0.000 2.220 157 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.269 157 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.269 157 G C 1.182 176.021 174.900 -0.101 0.000 0.977 157 G CA 0.163 45.172 45.100 -0.151 0.000 0.634 157 G HN 1.019 nan 8.290 nan 0.000 0.539 158 G N -0.875 107.899 108.800 -0.043 0.000 2.448 158 G HA2 0.296 4.256 3.960 -0.000 0.000 0.218 158 G HA3 0.296 4.256 3.960 -0.000 0.000 0.218 158 G C 0.713 175.622 174.900 0.016 0.000 1.135 158 G CA 1.649 46.730 45.100 -0.032 0.000 0.784 158 G HN 0.681 nan 8.290 nan 0.000 0.543 159 T N 1.424 116.024 114.554 0.076 0.000 2.859 159 T HA 0.469 4.819 4.350 -0.000 0.000 0.281 159 T C -0.441 174.351 174.700 0.152 0.000 1.005 159 T CA -0.550 61.632 62.100 0.137 0.000 1.025 159 T CB 1.970 70.971 68.868 0.221 0.000 0.977 159 T HN -0.040 nan 8.240 nan 0.000 0.458 160 Q N 2.325 122.187 119.800 0.103 0.000 2.306 160 Q HA 0.258 4.598 4.340 -0.000 0.000 0.241 160 Q C 1.335 177.402 176.000 0.112 0.000 0.948 160 Q CA -0.587 55.271 55.803 0.091 0.000 0.886 160 Q CB 0.875 29.635 28.738 0.037 0.000 1.227 160 Q HN 0.537 nan 8.270 nan 0.000 0.457 161 L N 2.911 124.197 121.223 0.106 0.000 1.997 161 L HA -0.188 4.152 4.340 -0.000 0.000 0.216 161 L C -0.831 176.009 176.870 -0.050 0.000 1.074 161 L CA 2.341 57.202 54.840 0.036 0.000 0.763 161 L CB -1.368 40.696 42.059 0.010 0.000 0.890 161 L HN 0.476 nan 8.230 nan 0.000 0.434 162 P HA -0.083 nan 4.420 nan 0.000 0.222 162 P C 1.432 178.709 177.300 -0.038 0.000 1.147 162 P CA 1.286 64.357 63.100 -0.048 0.000 0.790 162 P CB 0.069 31.749 31.700 -0.033 0.000 0.780 163 T N -0.715 113.823 114.554 -0.027 0.000 2.978 163 T HA 0.020 4.370 4.350 -0.000 0.000 0.262 163 T C 1.583 176.236 174.700 -0.079 0.000 1.063 163 T CA 0.346 62.428 62.100 -0.031 0.000 1.140 163 T CB -0.574 68.292 68.868 -0.003 0.000 0.886 163 T HN 0.033 nan 8.240 nan 0.000 0.470 164 L N 1.259 122.416 121.223 -0.111 0.000 1.994 164 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 164 L C 2.753 179.530 176.870 -0.157 0.000 1.071 164 L CA 1.975 56.657 54.840 -0.265 0.000 0.745 164 L CB -0.995 40.837 42.059 -0.379 0.000 0.892 164 L HN 0.262 nan 8.230 nan 0.000 0.431 165 A N -0.029 122.781 122.820 -0.016 0.000 1.902 165 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 165 A C 2.415 180.064 177.584 0.108 0.000 1.181 165 A CA 1.770 53.877 52.037 0.116 0.000 0.623 165 A CB -0.679 18.311 19.000 -0.016 0.000 0.818 165 A HN 0.482 nan 8.150 nan 0.000 0.443 166 R N -0.190 120.323 120.500 0.023 0.000 2.096 166 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 166 R C 2.143 178.455 176.300 0.020 0.000 1.127 166 R CA 1.774 57.888 56.100 0.022 0.000 0.968 166 R CB -0.278 30.018 30.300 -0.006 0.000 0.861 166 R HN 0.487 nan 8.270 nan 0.000 0.440 167 S N 0.136 115.806 115.700 -0.050 0.000 2.402 167 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 167 S C 1.439 175.993 174.600 -0.077 0.000 1.021 167 S CA 0.930 59.059 58.200 -0.117 0.000 0.974 167 S CB -0.211 62.834 63.200 -0.258 0.000 0.800 167 S HN 0.237 nan 8.310 nan 0.000 0.484 168 F N 1.675 121.624 119.950 -0.002 0.000 2.128 168 F HA 0.110 4.637 4.527 -0.000 0.000 0.295 168 F C 2.033 177.886 175.800 0.088 0.000 1.100 168 F CA 0.135 58.170 58.000 0.058 0.000 1.260 168 F CB -0.680 38.420 39.000 0.166 0.000 1.009 168 F HN 0.124 nan 8.300 nan 0.000 0.476 169 I N -0.280 120.473 120.570 0.304 0.000 2.248 169 I HA -0.349 3.821 4.170 -0.000 0.000 0.248 169 I C 2.290 178.521 176.117 0.190 0.000 1.107 169 I CA 1.441 62.895 61.300 0.257 0.000 1.373 169 I CB -0.418 37.687 38.000 0.176 0.000 1.055 169 I HN 0.119 nan 8.210 nan 0.000 0.418 170 I N -0.371 120.277 120.570 0.129 0.000 2.193 170 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 170 I C 2.672 178.860 176.117 0.118 0.000 1.084 170 I CA 1.091 62.446 61.300 0.090 0.000 1.365 170 I CB -0.377 37.651 38.000 0.048 0.000 1.064 170 I HN 0.317 nan 8.210 nan 0.000 0.410 171 C N 0.872 120.252 119.300 0.133 0.000 2.413 171 C HA -0.146 4.314 4.460 -0.000 0.000 0.276 171 C C 2.750 177.847 174.990 0.180 0.000 1.248 171 C CA 0.724 59.837 59.018 0.158 0.000 1.742 171 C CB -0.826 27.009 27.740 0.158 0.000 2.017 171 C HN 0.424 nan 8.230 nan 0.000 0.481 172 I N 0.317 121.000 120.570 0.188 0.000 2.252 172 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 172 I C 2.621 178.826 176.117 0.147 0.000 1.102 172 I CA 1.534 62.917 61.300 0.138 0.000 1.385 172 I CB -0.499 37.545 38.000 0.073 0.000 1.064 172 I HN 0.464 nan 8.210 nan 0.000 0.414 173 Q N -0.056 119.849 119.800 0.176 0.000 2.172 173 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 173 Q C 2.179 178.253 176.000 0.122 0.000 0.964 173 Q CA 1.168 57.054 55.803 0.140 0.000 0.855 173 Q CB -0.010 28.782 28.738 0.089 0.000 0.918 173 Q HN 0.527 nan 8.270 nan 0.000 0.444 174 M N -0.588 119.095 119.600 0.138 0.000 2.558 174 M HA 0.035 4.515 4.480 -0.000 0.000 0.255 174 M C 1.359 177.800 176.300 0.236 0.000 1.113 174 M CA 0.938 56.347 55.300 0.182 0.000 1.097 174 M CB 0.373 33.070 32.600 0.162 0.000 1.426 174 M HN 0.210 nan 8.290 nan 0.000 0.488 175 I N -2.048 118.622 120.570 0.167 0.000 3.534 175 I HA -0.016 4.154 4.170 -0.000 0.000 0.251 175 I C 2.132 178.248 176.117 -0.002 0.000 1.136 175 I CA 0.277 61.641 61.300 0.107 0.000 1.475 175 I CB -0.072 38.048 38.000 0.199 0.000 1.526 175 I HN -0.028 nan 8.210 nan 0.000 0.454 176 S N 0.775 116.483 115.700 0.013 0.000 2.355 176 S HA -0.110 4.360 4.470 -0.000 0.000 0.222 176 S C 1.788 176.333 174.600 -0.092 0.000 1.031 176 S CA 1.191 59.354 58.200 -0.061 0.000 0.993 176 S CB -0.189 62.966 63.200 -0.076 0.000 0.859 176 S HN 0.331 nan 8.310 nan 0.000 0.453 177 E N 1.614 121.813 120.200 -0.002 0.000 2.150 177 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 177 E C 2.188 178.864 176.600 0.127 0.000 0.985 177 E CA 0.954 57.398 56.400 0.074 0.000 0.814 177 E CB -0.379 29.405 29.700 0.140 0.000 0.752 177 E HN 0.503 nan 8.360 nan 0.000 0.466 178 A N 1.185 124.052 122.820 0.079 0.000 2.014 178 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 178 A C 2.327 179.903 177.584 -0.014 0.000 1.163 178 A CA 1.341 53.425 52.037 0.080 0.000 0.652 178 A CB -0.211 18.859 19.000 0.117 0.000 0.808 178 A HN 0.233 nan 8.150 nan 0.000 0.449 179 A N -0.072 122.691 122.820 -0.095 0.000 1.970 179 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 179 A C 2.201 179.703 177.584 -0.136 0.000 1.170 179 A CA 1.181 53.127 52.037 -0.152 0.000 0.645 179 A CB -0.279 18.610 19.000 -0.185 0.000 0.816 179 A HN 0.528 nan 8.150 nan 0.000 0.447 180 R N -1.988 118.397 120.500 -0.192 0.000 2.100 180 R HA 0.149 4.489 4.340 -0.000 0.000 0.220 180 R C -0.643 175.418 176.300 -0.399 0.000 1.091 180 R CA 0.532 56.404 56.100 -0.380 0.000 0.986 180 R CB -0.004 29.790 30.300 -0.844 0.000 0.888 180 R HN 0.451 nan 8.270 nan 0.000 0.444 181 F N 0.469 120.429 119.950 0.016 0.000 2.449 181 F HA 0.239 4.766 4.527 -0.000 0.000 0.342 181 F C 0.927 176.783 175.800 0.093 0.000 1.127 181 F CA -0.887 57.172 58.000 0.098 0.000 0.975 181 F CB 2.000 41.084 39.000 0.140 0.000 1.146 181 F HN -0.255 nan 8.300 nan 0.000 0.444 182 Q N 1.513 121.473 119.800 0.267 0.000 2.170 182 Q HA -0.214 4.126 4.340 -0.000 0.000 0.203 182 Q C 1.615 177.740 176.000 0.208 0.000 0.976 182 Q CA 1.558 57.468 55.803 0.179 0.000 0.858 182 Q CB -0.235 28.589 28.738 0.142 0.000 0.907 182 Q HN 0.798 nan 8.270 nan 0.000 0.433 183 Y N 0.905 121.305 120.300 0.166 0.000 2.097 183 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 183 Y C 1.742 177.687 175.900 0.074 0.000 1.152 183 Y CA 1.616 59.776 58.100 0.100 0.000 1.136 183 Y CB -0.067 38.437 38.460 0.073 0.000 0.975 183 Y HN 0.043 nan 8.280 nan 0.000 0.498 184 I N 0.091 120.771 120.570 0.183 0.000 2.315 184 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 184 I C 2.480 178.629 176.117 0.053 0.000 1.117 184 I CA 1.706 63.048 61.300 0.070 0.000 1.404 184 I CB -0.501 37.586 38.000 0.146 0.000 1.071 184 I HN 0.347 nan 8.210 nan 0.000 0.419 185 E N 1.506 121.769 120.200 0.106 0.000 2.153 185 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 185 E C 2.249 178.913 176.600 0.107 0.000 0.988 185 E CA 1.301 57.783 56.400 0.136 0.000 0.811 185 E CB -0.138 29.606 29.700 0.073 0.000 0.746 185 E HN 0.496 nan 8.360 nan 0.000 0.466 186 G N 0.952 109.756 108.800 0.006 0.000 2.408 186 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 186 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 186 G C 1.404 176.250 174.900 -0.091 0.000 1.150 186 G CA 0.528 45.600 45.100 -0.047 0.000 0.776 186 G HN 0.256 nan 8.290 nan 0.000 0.542 187 E N -0.149 119.952 120.200 -0.165 0.000 2.150 187 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 187 E C 2.595 179.147 176.600 -0.079 0.000 0.985 187 E CA 0.656 56.965 56.400 -0.152 0.000 0.814 187 E CB -0.123 29.459 29.700 -0.195 0.000 0.752 187 E HN 0.325 nan 8.360 nan 0.000 0.466 188 M N 0.143 119.712 119.600 -0.051 0.000 2.123 188 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 188 M C 2.137 178.343 176.300 -0.156 0.000 1.069 188 M CA 1.268 56.492 55.300 -0.126 0.000 1.133 188 M CB -0.970 31.544 32.600 -0.143 0.000 1.356 188 M HN -0.006 nan 8.290 nan 0.000 0.415 189 R N -0.516 119.974 120.500 -0.016 0.000 2.117 189 R HA -0.121 4.219 4.340 -0.000 0.000 0.243 189 R C 2.215 178.490 176.300 -0.041 0.000 1.143 189 R CA 1.820 57.931 56.100 0.019 0.000 0.968 189 R CB -0.642 29.714 30.300 0.094 0.000 0.863 189 R HN 0.380 nan 8.270 nan 0.000 0.444 190 T N 0.151 114.690 114.554 -0.024 0.000 2.812 190 T HA -0.062 4.288 4.350 -0.000 0.000 0.264 190 T C 1.724 176.442 174.700 0.030 0.000 1.042 190 T CA 1.001 63.116 62.100 0.025 0.000 1.140 190 T CB -0.045 68.864 68.868 0.068 0.000 0.870 190 T HN 0.254 nan 8.240 nan 0.000 0.445 191 R N 0.432 120.922 120.500 -0.016 0.000 2.083 191 R HA 0.014 4.354 4.340 -0.000 0.000 0.237 191 R C 2.415 178.685 176.300 -0.051 0.000 1.137 191 R CA 1.305 57.394 56.100 -0.018 0.000 0.951 191 R CB -0.461 29.804 30.300 -0.058 0.000 0.851 191 R HN 0.395 nan 8.270 nan 0.000 0.434 192 I N 0.129 120.634 120.570 -0.109 0.000 2.179 192 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 192 I C 2.758 178.793 176.117 -0.136 0.000 1.088 192 I CA 1.237 62.469 61.300 -0.112 0.000 1.357 192 I CB -0.368 37.561 38.000 -0.119 0.000 1.051 192 I HN 0.194 nan 8.210 nan 0.000 0.409 193 R N 0.674 121.041 120.500 -0.223 0.000 2.091 193 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 193 R C 1.768 177.720 176.300 -0.579 0.000 1.136 193 R CA 1.951 57.787 56.100 -0.439 0.000 0.959 193 R CB -0.182 29.728 30.300 -0.650 0.000 0.856 193 R HN 0.305 nan 8.270 nan 0.000 0.437 194 Y N -0.035 120.252 120.300 -0.021 0.000 2.468 194 Y HA 0.195 4.745 4.550 -0.000 0.000 0.268 194 Y C 0.403 176.288 175.900 -0.025 0.000 1.177 194 Y CA -0.091 57.996 58.100 -0.021 0.000 1.265 194 Y CB -0.083 38.363 38.460 -0.023 0.000 1.103 194 Y HN 0.210 nan 8.280 nan 0.000 0.522 195 N N 0.646 119.359 118.700 0.020 0.000 2.725 195 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 195 N C -0.309 175.216 175.510 0.026 0.000 1.103 195 N CA 0.229 53.282 53.050 0.006 0.000 0.707 195 N CB -0.604 37.883 38.487 0.000 0.000 1.043 195 N HN 0.096 nan 8.380 nan 0.000 0.553 196 R N 0.691 121.219 120.500 0.047 0.000 2.583 196 R HA 0.514 4.854 4.340 -0.000 0.000 0.268 196 R C 0.516 176.818 176.300 0.004 0.000 1.101 196 R CA -0.280 55.841 56.100 0.034 0.000 1.180 196 R CB 0.597 30.929 30.300 0.053 0.000 1.128 196 R HN 0.356 nan 8.270 nan 0.000 0.568 197 R N 0.436 120.934 120.500 -0.003 0.000 2.531 197 R HA 0.411 4.751 4.340 -0.000 0.000 0.293 197 R C -1.746 174.546 176.300 -0.013 0.000 1.124 197 R CA -0.206 55.887 56.100 -0.013 0.000 0.945 197 R CB 0.748 31.041 30.300 -0.012 0.000 1.195 197 R HN 0.869 nan 8.270 nan 0.000 0.433 198 S N 2.099 117.788 115.700 -0.017 0.000 2.550 198 S HA 0.716 5.186 4.470 -0.000 0.000 0.270 198 S C -0.562 174.024 174.600 -0.023 0.000 1.145 198 S CA -0.891 57.298 58.200 -0.018 0.000 0.852 198 S CB 1.734 64.923 63.200 -0.017 0.000 1.119 198 S HN 0.719 nan 8.310 nan 0.000 0.465 199 A N 2.276 125.082 122.820 -0.023 0.000 2.386 199 A HA 0.695 5.015 4.320 -0.000 0.000 0.248 199 A C -2.247 175.318 177.584 -0.031 0.000 1.082 199 A CA -1.333 50.687 52.037 -0.028 0.000 0.789 199 A CB -0.702 18.282 19.000 -0.028 0.000 1.025 199 A HN 0.692 nan 8.150 nan 0.000 0.490 200 P HA 0.210 nan 4.420 nan 0.000 0.275 200 P C -0.926 176.355 177.300 -0.032 0.000 1.227 200 P CA -0.169 62.909 63.100 -0.038 0.000 0.781 200 P CB 0.728 32.397 31.700 -0.052 0.000 0.906 201 D N 2.976 123.365 120.400 -0.018 0.000 2.433 201 D HA 0.187 4.827 4.640 -0.000 0.000 0.255 201 D C -1.845 174.447 176.300 -0.012 0.000 1.226 201 D CA -1.729 52.265 54.000 -0.011 0.000 1.015 201 D CB -0.782 40.019 40.800 0.001 0.000 1.091 201 D HN 0.096 nan 8.370 nan 0.000 0.527 202 P HA -0.181 nan 4.420 nan 0.000 0.218 202 P C 1.350 178.635 177.300 -0.025 0.000 1.148 202 P CA 1.843 64.931 63.100 -0.021 0.000 0.822 202 P CB -0.074 31.617 31.700 -0.015 0.000 0.784 203 S N -1.267 114.429 115.700 -0.006 0.000 2.356 203 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 203 S C 2.005 176.589 174.600 -0.027 0.000 1.032 203 S CA 1.539 59.719 58.200 -0.034 0.000 1.005 203 S CB -1.714 61.489 63.200 0.006 0.000 0.867 203 S HN -0.050 nan 8.310 nan 0.000 0.449 204 V N 2.499 122.452 119.914 0.064 0.000 2.255 204 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 204 V C 2.542 178.581 176.094 -0.091 0.000 1.051 204 V CA 2.119 64.429 62.300 0.017 0.000 1.018 204 V CB -0.814 31.017 31.823 0.012 0.000 0.641 204 V HN 0.502 nan 8.190 nan 0.000 0.445 205 I N -0.139 120.382 120.570 -0.081 0.000 2.226 205 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 205 I C 2.524 178.591 176.117 -0.083 0.000 1.100 205 I CA 1.910 63.148 61.300 -0.102 0.000 1.374 205 I CB -0.673 37.271 38.000 -0.093 0.000 1.057 205 I HN 0.336 nan 8.210 nan 0.000 0.413 206 T N 1.256 115.767 114.554 -0.072 0.000 2.746 206 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 206 T C 1.980 176.639 174.700 -0.069 0.000 1.039 206 T CA 1.132 63.203 62.100 -0.049 0.000 1.142 206 T CB -0.283 68.563 68.868 -0.036 0.000 0.866 206 T HN 0.238 nan 8.240 nan 0.000 0.444 207 L N 0.659 121.770 121.223 -0.186 0.000 2.042 207 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 207 L C 2.743 179.459 176.870 -0.257 0.000 1.076 207 L CA 1.519 56.133 54.840 -0.376 0.000 0.749 207 L CB -0.543 41.005 42.059 -0.852 0.000 0.893 207 L HN 0.368 nan 8.230 nan 0.000 0.432 208 E N -0.113 119.989 120.200 -0.164 0.000 2.077 208 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 208 E C 1.898 178.627 176.600 0.214 0.000 0.989 208 E CA 1.188 57.634 56.400 0.076 0.000 0.800 208 E CB -0.061 29.647 29.700 0.013 0.000 0.746 208 E HN 0.460 nan 8.360 nan 0.000 0.452 209 N N 0.157 118.931 118.700 0.123 0.000 2.244 209 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 209 N C 1.406 177.028 175.510 0.186 0.000 1.016 209 N CA 0.882 54.022 53.050 0.151 0.000 0.866 209 N CB 0.003 38.536 38.487 0.077 0.000 0.980 209 N HN -0.045 nan 8.380 nan 0.000 0.430 210 S N -0.611 115.204 115.700 0.192 0.000 2.575 210 S HA 0.020 4.490 4.470 -0.000 0.000 0.215 210 S C 1.219 176.008 174.600 0.315 0.000 0.966 210 S CA -0.581 57.738 58.200 0.198 0.000 0.911 210 S CB -0.009 63.272 63.200 0.135 0.000 0.780 210 S HN 0.462 nan 8.310 nan 0.000 0.514 211 W N 3.193 124.659 121.300 0.278 0.000 2.305 211 W HA -0.193 4.467 4.660 -0.000 0.000 0.308 211 W C 2.103 178.693 176.519 0.118 0.000 1.226 211 W CA 1.674 59.199 57.345 0.299 0.000 1.253 211 W CB -0.856 28.800 29.460 0.328 0.000 1.146 211 W HN 0.300 nan 8.180 nan 0.000 0.507 212 G N -0.297 108.544 108.800 0.068 0.000 2.403 212 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 212 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 212 G C 1.743 176.539 174.900 -0.173 0.000 1.154 212 G CA 0.614 45.605 45.100 -0.182 0.000 0.784 212 G HN 0.145 nan 8.290 nan 0.000 0.538 213 R N -0.133 120.321 120.500 -0.076 0.000 2.073 213 R HA 0.137 4.477 4.340 -0.000 0.000 0.229 213 R C 2.636 178.829 176.300 -0.179 0.000 1.120 213 R CA 0.649 56.683 56.100 -0.110 0.000 0.967 213 R CB -0.491 29.775 30.300 -0.057 0.000 0.862 213 R HN 0.376 nan 8.270 nan 0.000 0.436 214 L N 0.072 121.224 121.223 -0.120 0.000 2.046 214 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 214 L C 2.403 179.143 176.870 -0.217 0.000 1.077 214 L CA 1.203 55.968 54.840 -0.126 0.000 0.747 214 L CB -0.349 41.748 42.059 0.064 0.000 0.896 214 L HN 0.099 nan 8.230 nan 0.000 0.432 215 S N -1.018 114.497 115.700 -0.310 0.000 2.402 215 S HA -0.142 4.327 4.470 -0.000 0.000 0.229 215 S C 1.974 176.392 174.600 -0.303 0.000 1.021 215 S CA 1.671 59.648 58.200 -0.372 0.000 0.974 215 S CB -0.184 62.636 63.200 -0.632 0.000 0.800 215 S HN 0.473 nan 8.310 nan 0.000 0.484 216 T N 1.986 116.366 114.554 -0.289 0.000 2.894 216 T HA 0.145 4.495 4.350 -0.000 0.000 0.258 216 T C 2.217 176.746 174.700 -0.285 0.000 1.043 216 T CA 0.919 62.866 62.100 -0.255 0.000 1.141 216 T CB -0.430 68.310 68.868 -0.213 0.000 0.873 216 T HN 0.412 nan 8.240 nan 0.000 0.449 217 A N 1.381 123.960 122.820 -0.401 0.000 1.908 217 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 217 A C 2.271 179.498 177.584 -0.594 0.000 1.181 217 A CA 1.303 52.942 52.037 -0.662 0.000 0.627 217 A CB -0.853 17.450 19.000 -1.160 0.000 0.818 217 A HN 0.502 nan 8.150 nan 0.000 0.445 218 I N -0.807 119.536 120.570 -0.379 0.000 2.202 218 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 218 I C 2.676 178.777 176.117 -0.027 0.000 1.091 218 I CA 1.502 62.769 61.300 -0.055 0.000 1.368 218 I CB -0.382 37.631 38.000 0.021 0.000 1.058 218 I HN 0.407 nan 8.210 nan 0.000 0.410 219 Q N 0.246 119.988 119.800 -0.097 0.000 2.364 219 Q HA -0.143 4.197 4.340 -0.000 0.000 0.207 219 Q C 0.856 176.813 176.000 -0.072 0.000 0.970 219 Q CA 0.932 56.684 55.803 -0.085 0.000 0.888 219 Q CB 0.110 28.741 28.738 -0.180 0.000 0.951 219 Q HN 0.514 nan 8.270 nan 0.000 0.469 220 E N 0.200 120.346 120.200 -0.090 0.000 2.651 220 E HA 0.066 4.416 4.350 -0.000 0.000 0.208 220 E C -0.582 176.003 176.600 -0.025 0.000 0.997 220 E CA -0.263 56.097 56.400 -0.066 0.000 1.020 220 E CB 0.908 30.550 29.700 -0.097 0.000 1.052 220 E HN 0.146 nan 8.360 nan 0.000 0.465 221 S N -0.185 115.529 115.700 0.023 0.000 2.617 221 S HA 0.237 4.707 4.470 -0.000 0.000 0.269 221 S C 0.118 174.771 174.600 0.089 0.000 1.292 221 S CA -0.744 57.515 58.200 0.099 0.000 1.010 221 S CB 1.067 64.379 63.200 0.187 0.000 0.944 221 S HN 0.067 nan 8.310 nan 0.000 0.536 222 N N 1.584 120.336 118.700 0.085 0.000 2.469 222 N HA 0.239 4.979 4.740 -0.000 0.000 0.239 222 N C -0.524 175.028 175.510 0.071 0.000 1.053 222 N CA -0.299 52.791 53.050 0.066 0.000 0.937 222 N CB 0.034 38.550 38.487 0.049 0.000 1.163 222 N HN 0.716 nan 8.380 nan 0.000 0.509 223 Q N 1.343 121.205 119.800 0.104 0.000 2.468 223 Q HA -0.268 4.072 4.340 -0.000 0.000 0.256 223 Q C 0.848 176.916 176.000 0.113 0.000 0.984 223 Q CA 0.721 56.603 55.803 0.131 0.000 1.110 223 Q CB -1.626 27.155 28.738 0.073 0.000 1.527 223 Q HN 0.981 nan 8.270 nan 0.000 0.535 224 G N -2.138 106.672 108.800 0.017 0.000 2.179 224 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.220 224 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.220 224 G C 0.115 174.944 174.900 -0.118 0.000 0.990 224 G CA -0.066 44.893 45.100 -0.234 0.000 0.646 224 G HN 1.041 nan 8.290 nan 0.000 0.517 225 A N 0.695 123.509 122.820 -0.010 0.000 2.301 225 A HA 0.745 5.065 4.320 -0.000 0.000 0.298 225 A C -0.133 177.567 177.584 0.193 0.000 1.185 225 A CA -0.478 51.559 52.037 0.001 0.000 0.830 225 A CB 0.379 19.384 19.000 0.008 0.000 1.112 225 A HN 0.478 nan 8.150 nan 0.000 0.508 226 F N 1.569 121.513 119.950 -0.011 0.000 2.412 226 F HA 0.417 4.944 4.527 -0.000 0.000 0.348 226 F C 1.501 177.304 175.800 0.005 0.000 1.102 226 F CA -0.682 57.308 58.000 -0.017 0.000 1.196 226 F CB 0.953 39.935 39.000 -0.030 0.000 1.144 226 F HN 0.721 nan 8.300 nan 0.000 0.541 227 A N 2.491 125.412 122.820 0.169 0.000 1.972 227 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 227 A C 0.701 178.340 177.584 0.092 0.000 1.169 227 A CA 1.488 53.579 52.037 0.090 0.000 0.635 227 A CB -0.493 18.528 19.000 0.035 0.000 0.810 227 A HN 0.616 nan 8.150 nan 0.000 0.446 228 S N -0.640 115.117 115.700 0.095 0.000 2.575 228 S HA 0.611 5.081 4.470 -0.000 0.000 0.278 228 S C -3.154 171.496 174.600 0.083 0.000 1.139 228 S CA -1.572 56.671 58.200 0.072 0.000 0.954 228 S CB 2.098 65.307 63.200 0.015 0.000 1.054 228 S HN 0.153 nan 8.310 nan 0.000 0.483 229 P HA 0.366 nan 4.420 nan 0.000 0.272 229 P C -0.870 176.363 177.300 -0.111 0.000 1.223 229 P CA -0.386 62.631 63.100 -0.139 0.000 0.784 229 P CB 0.536 31.884 31.700 -0.586 0.000 0.923 230 I N 1.475 121.990 120.570 -0.092 0.000 2.378 230 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 230 I C 0.735 176.771 176.117 -0.134 0.000 0.992 230 I CA -0.703 60.555 61.300 -0.070 0.000 1.154 230 I CB 1.554 39.558 38.000 0.007 0.000 1.315 230 I HN 0.332 nan 8.210 nan 0.000 0.448 231 Q N 6.794 126.533 119.800 -0.102 0.000 2.274 231 Q HA 0.572 4.912 4.340 -0.000 0.000 0.256 231 Q C -1.366 174.625 176.000 -0.015 0.000 0.927 231 Q CA -0.353 55.394 55.803 -0.093 0.000 0.939 231 Q CB 1.225 29.922 28.738 -0.069 0.000 1.201 231 Q HN 0.620 nan 8.270 nan 0.000 0.426 232 L N 1.861 123.111 121.223 0.045 0.000 2.293 232 L HA 0.558 4.898 4.340 -0.000 0.000 0.264 232 L C -0.413 176.531 176.870 0.122 0.000 1.029 232 L CA -1.111 53.790 54.840 0.103 0.000 0.897 232 L CB 2.078 44.244 42.059 0.178 0.000 1.497 232 L HN 0.617 nan 8.230 nan 0.000 0.495 233 Q N 0.152 119.989 119.800 0.062 0.000 2.394 233 Q HA 0.494 4.834 4.340 -0.000 0.000 0.273 233 Q C -1.297 174.681 176.000 -0.037 0.000 1.089 233 Q CA -0.903 54.919 55.803 0.032 0.000 0.812 233 Q CB 3.075 31.817 28.738 0.005 0.000 1.353 233 Q HN 0.403 nan 8.270 nan 0.000 0.438 234 R N 0.746 121.220 120.500 -0.042 0.000 2.543 234 R HA 0.336 4.676 4.340 -0.000 0.000 0.268 234 R C 0.952 177.228 176.300 -0.041 0.000 1.067 234 R CA -0.469 55.573 56.100 -0.097 0.000 1.142 234 R CB 0.739 30.980 30.300 -0.097 0.000 1.110 234 R HN 0.562 nan 8.270 nan 0.000 0.549 235 R N 1.078 121.567 120.500 -0.018 0.000 2.139 235 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 235 R C 1.264 177.563 176.300 -0.001 0.000 1.145 235 R CA 1.883 57.991 56.100 0.013 0.000 0.976 235 R CB -0.268 30.053 30.300 0.034 0.000 0.866 235 R HN 0.590 nan 8.270 nan 0.000 0.449 236 N N -0.297 118.399 118.700 -0.008 0.000 2.362 236 N HA 0.022 4.762 4.740 -0.000 0.000 0.204 236 N C 0.875 176.383 175.510 -0.004 0.000 1.166 236 N CA 0.852 53.898 53.050 -0.006 0.000 0.831 236 N CB 0.606 39.089 38.487 -0.006 0.000 1.008 236 N HN 0.273 nan 8.380 nan 0.000 0.472 237 G N -0.191 108.607 108.800 -0.004 0.000 2.212 237 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.266 237 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.266 237 G C 0.082 174.988 174.900 0.009 0.000 0.978 237 G CA 0.602 45.702 45.100 -0.000 0.000 0.632 237 G HN 0.890 nan 8.290 nan 0.000 0.537 238 S N 0.891 116.599 115.700 0.014 0.000 2.545 238 S HA 0.643 5.113 4.470 -0.000 0.000 0.275 238 S C 0.473 175.108 174.600 0.058 0.000 1.299 238 S CA -0.583 57.636 58.200 0.031 0.000 1.048 238 S CB 1.766 64.985 63.200 0.033 0.000 0.938 238 S HN 0.342 nan 8.310 nan 0.000 0.496 239 K N 1.696 122.136 120.400 0.066 0.000 2.380 239 K HA 0.292 4.612 4.320 -0.000 0.000 0.267 239 K C -0.594 176.111 176.600 0.176 0.000 0.990 239 K CA -0.049 56.291 56.287 0.088 0.000 0.946 239 K CB -0.135 32.391 32.500 0.044 0.000 0.937 239 K HN 0.811 nan 8.250 nan 0.000 0.491 240 F N -0.438 119.491 119.950 -0.035 0.000 2.722 240 F HA 0.209 4.736 4.527 -0.000 0.000 0.336 240 F C -0.935 174.827 175.800 -0.064 0.000 1.216 240 F CA -0.393 57.587 58.000 -0.034 0.000 1.065 240 F CB 1.351 40.330 39.000 -0.035 0.000 1.325 240 F HN 0.342 nan 8.300 nan 0.000 0.524 241 S N 4.072 119.386 115.700 -0.644 0.000 2.545 241 S HA 0.618 5.088 4.470 -0.000 0.000 0.275 241 S C -0.597 173.392 174.600 -1.019 0.000 1.299 241 S CA -0.564 57.197 58.200 -0.733 0.000 1.048 241 S CB 1.513 64.341 63.200 -0.619 0.000 0.938 241 S HN 0.483 nan 8.310 nan 0.000 0.496 242 V N 4.022 123.481 119.914 -0.759 0.000 2.417 242 V HA 0.320 4.440 4.120 -0.000 0.000 0.291 242 V C -0.756 175.011 176.094 -0.544 0.000 1.024 242 V CA -0.340 61.656 62.300 -0.507 0.000 0.861 242 V CB 1.046 32.783 31.823 -0.144 0.000 0.985 242 V HN 0.997 nan 8.190 nan 0.000 0.436 243 Y N 1.509 121.595 120.300 -0.355 0.000 2.430 243 Y HA 0.382 4.932 4.550 -0.000 0.000 0.254 243 Y C 0.647 176.107 175.900 -0.734 0.000 1.088 243 Y CA -0.478 57.399 58.100 -0.372 0.000 1.267 243 Y CB 0.946 39.268 38.460 -0.229 0.000 1.204 243 Y HN 0.634 nan 8.280 nan 0.000 0.515 244 D N -1.585 118.400 120.400 -0.690 0.000 2.645 244 D HA 0.210 4.850 4.640 -0.000 0.000 0.228 244 D C 0.199 176.074 176.300 -0.709 0.000 1.148 244 D CA -0.342 53.230 54.000 -0.713 0.000 0.860 244 D CB 2.496 43.121 40.800 -0.292 0.000 1.548 244 D HN -0.161 nan 8.370 nan 0.000 0.460 245 V N 2.411 122.015 119.914 -0.517 0.000 3.141 245 V HA -0.098 4.022 4.120 -0.000 0.000 0.265 245 V C 1.607 177.647 176.094 -0.091 0.000 1.126 245 V CA 2.454 64.646 62.300 -0.181 0.000 1.141 245 V CB -0.694 31.043 31.823 -0.144 0.000 0.743 245 V HN 0.672 nan 8.190 nan 0.000 0.492 246 S N 1.840 117.472 115.700 -0.114 0.000 2.356 246 S HA -0.242 4.228 4.470 -0.000 0.000 0.223 246 S C 1.932 176.537 174.600 0.009 0.000 1.032 246 S CA 1.800 59.980 58.200 -0.033 0.000 1.005 246 S CB -0.953 62.226 63.200 -0.034 0.000 0.867 246 S HN 0.826 nan 8.310 nan 0.000 0.449 247 I N -0.631 119.944 120.570 0.008 0.000 2.756 247 I HA 0.044 4.214 4.170 -0.000 0.000 0.262 247 I C 1.948 178.123 176.117 0.097 0.000 1.225 247 I CA 1.106 62.449 61.300 0.071 0.000 1.472 247 I CB -0.561 37.516 38.000 0.129 0.000 1.094 247 I HN 0.206 nan 8.210 nan 0.000 0.454 248 L N 0.498 121.775 121.223 0.091 0.000 2.477 248 L HA 0.148 4.488 4.340 -0.000 0.000 0.220 248 L C 2.452 179.398 176.870 0.127 0.000 1.106 248 L CA 0.279 55.199 54.840 0.134 0.000 0.851 248 L CB -0.264 41.896 42.059 0.168 0.000 0.994 248 L HN 0.199 nan 8.230 nan 0.000 0.462 249 I N 1.468 122.096 120.570 0.097 0.000 2.185 249 I HA -0.219 3.951 4.170 -0.000 0.000 0.246 249 I C -0.350 175.828 176.117 0.101 0.000 1.088 249 I CA 1.556 62.913 61.300 0.095 0.000 1.347 249 I CB -1.189 36.858 38.000 0.079 0.000 1.041 249 I HN 0.278 nan 8.210 nan 0.000 0.415 250 P HA 0.101 nan 4.420 nan 0.000 0.257 250 P C 1.323 178.715 177.300 0.153 0.000 1.281 250 P CA 0.895 64.061 63.100 0.110 0.000 0.826 250 P CB 0.306 32.063 31.700 0.095 0.000 1.237 251 I N -0.834 119.844 120.570 0.181 0.000 3.300 251 I HA 0.190 4.360 4.170 -0.000 0.000 0.279 251 I C 1.263 177.596 176.117 0.358 0.000 1.172 251 I CA -0.067 61.389 61.300 0.260 0.000 1.431 251 I CB 0.633 38.750 38.000 0.196 0.000 1.240 251 I HN -0.161 nan 8.210 nan 0.000 0.453 252 I N 0.699 121.435 120.570 0.276 0.000 2.359 252 I HA 0.360 4.530 4.170 -0.000 0.000 0.294 252 I C 0.906 177.071 176.117 0.080 0.000 0.987 252 I CA -0.078 61.327 61.300 0.175 0.000 1.225 252 I CB 1.792 39.884 38.000 0.152 0.000 1.366 252 I HN 0.035 nan 8.210 nan 0.000 0.466 253 A N 7.807 130.631 122.820 0.007 0.000 2.014 253 A HA 0.435 4.755 4.320 -0.000 0.000 0.210 253 A C 0.389 177.983 177.584 0.017 0.000 1.188 253 A CA 0.485 52.530 52.037 0.014 0.000 0.731 253 A CB 0.155 19.154 19.000 -0.001 0.000 0.858 253 A HN 0.592 nan 8.150 nan 0.000 0.464 254 L N -0.761 120.479 121.223 0.029 0.000 2.424 254 L HA 0.587 4.927 4.340 -0.000 0.000 0.258 254 L C -0.965 176.047 176.870 0.237 0.000 0.995 254 L CA -0.448 54.459 54.840 0.111 0.000 0.821 254 L CB 2.185 44.313 42.059 0.114 0.000 1.383 254 L HN 0.178 nan 8.230 nan 0.000 0.410 255 M N 1.874 121.559 119.600 0.142 0.000 2.530 255 M HA 0.434 4.914 4.480 -0.000 0.000 0.307 255 M C -0.745 175.498 176.300 -0.095 0.000 1.161 255 M CA -0.881 54.379 55.300 -0.067 0.000 0.903 255 M CB 2.916 35.431 32.600 -0.143 0.000 1.711 255 M HN 0.320 nan 8.290 nan 0.000 0.451 256 V N 2.785 122.388 119.914 -0.518 0.000 2.686 256 V HA 0.120 4.240 4.120 -0.000 0.000 0.295 256 V C -1.026 174.970 176.094 -0.162 0.000 1.055 256 V CA -0.108 62.017 62.300 -0.291 0.000 1.050 256 V CB 0.784 32.266 31.823 -0.569 0.000 0.984 256 V HN 0.714 nan 8.190 nan 0.000 0.482 257 Y N 7.449 127.675 120.300 -0.122 0.000 2.650 257 Y HA 0.227 4.777 4.550 -0.000 0.000 0.342 257 Y C 1.257 177.087 175.900 -0.117 0.000 1.110 257 Y CA 0.281 58.320 58.100 -0.102 0.000 1.438 257 Y CB 0.312 38.732 38.460 -0.066 0.000 1.181 257 Y HN 0.669 nan 8.280 nan 0.000 0.526 258 R N 4.007 124.239 120.500 -0.446 0.000 2.191 258 R HA 0.194 4.534 4.340 -0.000 0.000 0.196 258 R C -0.124 175.954 176.300 -0.371 0.000 0.991 258 R CA 1.102 57.018 56.100 -0.306 0.000 1.075 258 R CB -0.355 29.779 30.300 -0.277 0.000 1.040 258 R HN 0.714 nan 8.270 nan 0.000 0.526 259 C N -2.403 116.484 119.300 -0.689 0.000 3.312 259 C HA 0.815 5.275 4.460 -0.000 0.000 0.332 259 C C -0.220 174.431 174.990 -0.566 0.000 1.340 259 C CA -1.632 57.103 59.018 -0.471 0.000 1.265 259 C CB 0.968 28.579 27.740 -0.216 0.000 1.563 259 C HN 0.361 nan 8.230 nan 0.000 0.471 260 A N 2.270 125.003 122.820 -0.144 0.000 2.445 260 A HA 0.704 5.024 4.320 -0.000 0.000 0.242 260 A C -2.018 175.531 177.584 -0.059 0.000 1.075 260 A CA -0.525 51.515 52.037 0.006 0.000 0.777 260 A CB -0.400 18.653 19.000 0.087 0.000 1.013 260 A HN 0.879 nan 8.150 nan 0.000 0.493 261 P HA 0.322 nan 4.420 nan 0.000 0.279 261 P C -2.456 174.831 177.300 -0.022 0.000 1.239 261 P CA -0.985 62.091 63.100 -0.039 0.000 0.789 261 P CB 0.284 31.963 31.700 -0.034 0.000 0.933 262 P HA 0.325 nan 4.420 nan 0.000 0.274 262 P C -2.077 175.216 177.300 -0.013 0.000 1.256 262 P CA -0.796 62.296 63.100 -0.013 0.000 0.795 262 P CB -0.976 30.720 31.700 -0.008 0.000 1.038 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 263 P CB 0.000 31.697 31.700 -0.006 0.000 0.726