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 1fnt_1_M DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX GTILGIAGED FAVLAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDH NDKKLSINSA ARNIQHLLYG DATA SEQUENCE KRFFPYYVHT IIAGLDEDGK GAVYSFDPVG SYEREQCRAG GAAASLIMPF DATA SEQUENCE LDNQVNFKNQ YEPGTNGKVK KPLKYLSVEE VIKLVRDSFT SATERHIQVG DATA SEQUENCE DGLEILIVTK DGVRKEFYEL KRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.084 176.000 0.140 0.000 1.003 -9 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 -9 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 -8 F N 2.559 122.486 119.950 -0.037 0.000 2.415 -8 F HA 0.493 5.020 4.527 -0.000 0.000 0.348 -8 F C -0.871 174.895 175.800 -0.056 0.000 1.119 -8 F CA -0.872 57.105 58.000 -0.039 0.000 1.069 -8 F CB 1.007 39.985 39.000 -0.037 0.000 1.124 -8 F HN 0.527 nan 8.300 nan 0.000 0.472 -7 N N 8.355 126.820 118.700 -0.392 0.000 2.485 -7 N HA 0.273 5.013 4.740 -0.000 0.000 0.243 -7 N C -2.015 172.932 175.510 -0.938 0.000 0.987 -7 N CA -1.692 51.046 53.050 -0.521 0.000 0.940 -7 N CB 1.371 39.730 38.487 -0.214 0.000 1.122 -7 N HN 0.419 nan 8.380 nan 0.000 0.509 -6 P HA 0.032 nan 4.420 nan 0.000 0.245 -6 P C -0.896 176.057 177.300 -0.579 0.000 1.212 -6 P CA 0.469 63.024 63.100 -0.909 0.000 0.774 -6 P CB 0.045 31.293 31.700 -0.752 0.000 0.999 -5 Y N -0.000 119.972 120.300 -0.547 0.000 2.630 -5 Y HA 0.711 5.261 4.550 -0.000 0.000 0.337 -5 Y C 0.902 176.227 175.900 -0.959 0.000 1.051 -5 Y CA -0.835 56.685 58.100 -0.967 0.000 1.121 -5 Y CB 1.910 39.859 38.460 -0.851 0.000 1.299 -5 Y HN -0.114 nan 8.280 nan 0.000 0.498 -4 G N 0.316 108.402 108.800 -1.189 0.000 2.632 -4 G HA2 0.426 4.386 3.960 -0.000 0.000 0.292 -4 G HA3 0.426 4.386 3.960 -0.000 0.000 0.292 -4 G C -2.339 172.412 174.900 -0.249 0.000 1.465 -4 G CA -0.814 43.987 45.100 -0.499 0.000 0.824 -4 G HN 0.483 nan 8.290 nan 0.000 0.509 -3 D N -1.217 119.139 120.400 -0.074 0.000 2.391 -3 D HA 0.464 5.104 4.640 -0.000 0.000 0.245 -3 D C 0.091 176.444 176.300 0.088 0.000 1.069 -3 D CA -0.671 53.352 54.000 0.039 0.000 0.831 -3 D CB 1.127 41.928 40.800 0.002 0.000 1.204 -3 D HN 0.275 nan 8.370 nan 0.000 0.503 -2 N N 2.477 121.256 118.700 0.132 0.000 2.389 -2 N HA 0.374 5.114 4.740 -0.000 0.000 0.260 -2 N C 0.342 175.887 175.510 0.057 0.000 1.191 -2 N CA -0.331 52.775 53.050 0.095 0.000 0.885 -2 N CB 1.427 39.980 38.487 0.111 0.000 1.162 -2 N HN 0.597 nan 8.380 nan 0.000 0.512 2 T N 0.696 115.213 114.554 -0.062 0.000 3.105 2 T HA 0.590 4.940 4.350 -0.000 0.000 0.321 2 T C -0.431 174.270 174.700 0.001 0.000 1.135 2 T CA -0.336 61.707 62.100 -0.094 0.000 1.053 2 T CB 1.326 70.051 68.868 -0.237 0.000 1.133 2 T HN 1.088 nan 8.240 nan 0.000 0.463 3 I N 0.899 121.464 120.570 -0.009 0.000 3.170 3 I HA 1.005 5.175 4.170 -0.000 0.000 0.312 3 I C -1.358 174.803 176.117 0.073 0.000 1.085 3 I CA -1.629 59.702 61.300 0.052 0.000 0.999 3 I CB 1.430 39.407 38.000 -0.038 0.000 1.233 3 I HN 0.511 nan 8.210 nan 0.000 0.467 4 L N 1.026 122.311 121.223 0.102 0.000 2.549 4 L HA 0.884 5.224 4.340 -0.000 0.000 0.259 4 L C -0.924 175.974 176.870 0.048 0.000 0.934 4 L CA -0.015 54.885 54.840 0.100 0.000 0.865 4 L CB 1.861 44.068 42.059 0.247 0.000 1.352 4 L HN 0.996 nan 8.230 nan 0.000 0.410 5 G N 4.297 113.110 108.800 0.023 0.000 2.666 5 G HA2 0.689 4.649 3.960 -0.000 0.000 0.303 5 G HA3 0.689 4.649 3.960 -0.000 0.000 0.303 5 G C -1.796 173.093 174.900 -0.018 0.000 1.412 5 G CA -0.317 44.781 45.100 -0.003 0.000 0.979 5 G HN 0.418 nan 8.290 nan 0.000 0.507 6 I N 1.313 121.862 120.570 -0.034 0.000 2.545 6 I HA 0.584 4.754 4.170 -0.000 0.000 0.292 6 I C 0.388 176.424 176.117 -0.134 0.000 1.040 6 I CA -1.004 60.260 61.300 -0.059 0.000 1.068 6 I CB 2.370 40.355 38.000 -0.025 0.000 1.251 6 I HN 0.588 nan 8.210 nan 0.000 0.424 7 A N 4.838 127.548 122.820 -0.183 0.000 2.478 7 A HA 0.717 5.037 4.320 -0.000 0.000 0.327 7 A C 0.498 177.814 177.584 -0.447 0.000 1.431 7 A CA -0.389 51.469 52.037 -0.298 0.000 1.014 7 A CB -0.575 18.257 19.000 -0.280 0.000 1.143 7 A HN 0.836 nan 8.150 nan 0.000 0.532 8 G N 0.471 108.787 108.800 -0.808 0.000 2.527 8 G HA2 0.290 4.250 3.960 -0.000 0.000 0.248 8 G HA3 0.290 4.250 3.960 -0.000 0.000 0.248 8 G C 0.834 175.149 174.900 -0.974 0.000 1.231 8 G CA -0.107 44.135 45.100 -1.429 0.000 0.838 8 G HN 0.723 nan 8.290 nan 0.000 0.570 9 E N 0.494 120.371 120.200 -0.538 0.000 2.113 9 E HA -0.236 4.114 4.350 -0.000 0.000 0.210 9 E C 1.007 177.540 176.600 -0.112 0.000 1.040 9 E CA 2.022 58.257 56.400 -0.275 0.000 0.847 9 E CB 0.150 29.881 29.700 0.050 0.000 0.755 9 E HN 0.703 nan 8.360 nan 0.000 0.459 10 D N -2.148 118.336 120.400 0.139 0.000 2.692 10 D HA 0.108 4.748 4.640 -0.000 0.000 0.290 10 D C 0.151 176.648 176.300 0.329 0.000 1.455 10 D CA -0.306 53.804 54.000 0.183 0.000 0.796 10 D CB -0.696 40.212 40.800 0.181 0.000 1.131 10 D HN 0.078 nan 8.370 nan 0.000 0.467 11 F N -0.746 119.194 119.950 -0.017 0.000 3.129 11 F HA 0.910 5.437 4.527 -0.000 0.000 0.326 11 F C -1.705 174.086 175.800 -0.016 0.000 1.202 11 F CA -1.822 56.174 58.000 -0.006 0.000 0.929 11 F CB 0.957 39.963 39.000 0.010 0.000 1.473 11 F HN 0.038 nan 8.300 nan 0.000 0.512 12 A N 0.360 123.234 122.820 0.090 0.000 2.582 12 A HA 0.682 5.002 4.320 -0.000 0.000 0.297 12 A C -1.743 175.877 177.584 0.060 0.000 1.059 12 A CA -0.207 51.799 52.037 -0.052 0.000 0.705 12 A CB 1.005 19.967 19.000 -0.064 0.000 1.279 12 A HN 2.177 nan 8.150 nan 0.000 0.404 13 V N -0.157 119.772 119.914 0.024 0.000 2.735 13 V HA 0.893 5.013 4.120 -0.000 0.000 0.310 13 V C -0.791 175.307 176.094 0.006 0.000 1.061 13 V CA -0.819 61.507 62.300 0.043 0.000 0.913 13 V CB 1.857 33.718 31.823 0.062 0.000 1.005 13 V HN 1.074 nan 8.190 nan 0.000 0.428 14 L N 4.131 125.353 121.223 -0.001 0.000 2.427 14 L HA 0.840 5.180 4.340 -0.000 0.000 0.264 14 L C -0.003 176.843 176.870 -0.041 0.000 0.989 14 L CA -0.301 54.529 54.840 -0.018 0.000 0.865 14 L CB 1.114 43.160 42.059 -0.022 0.000 1.209 14 L HN 1.111 nan 8.230 nan 0.000 0.430 15 A N 2.866 125.659 122.820 -0.044 0.000 2.330 15 A HA 0.987 5.307 4.320 -0.000 0.000 0.329 15 A C -0.205 177.356 177.584 -0.039 0.000 1.135 15 A CA -0.227 51.744 52.037 -0.110 0.000 0.817 15 A CB 1.848 20.706 19.000 -0.237 0.000 1.269 15 A HN 0.761 nan 8.150 nan 0.000 0.469 16 G N 1.400 110.153 108.800 -0.080 0.000 2.657 16 G HA2 0.469 4.429 3.960 -0.000 0.000 0.303 16 G HA3 0.469 4.429 3.960 -0.000 0.000 0.303 16 G C -1.013 173.898 174.900 0.018 0.000 1.457 16 G CA -0.211 44.932 45.100 0.073 0.000 0.982 16 G HN 1.029 nan 8.290 nan 0.000 0.583 17 D N 0.405 120.902 120.400 0.162 0.000 2.335 17 D HA 0.168 4.808 4.640 -0.000 0.000 0.236 17 D C 1.179 177.485 176.300 0.009 0.000 1.297 17 D CA 0.637 54.687 54.000 0.084 0.000 0.906 17 D CB 0.672 41.574 40.800 0.169 0.000 1.164 17 D HN 0.565 nan 8.370 nan 0.000 0.469 18 T N -3.561 111.008 114.554 0.024 0.000 3.129 18 T HA 0.175 4.525 4.350 -0.000 0.000 0.267 18 T C 0.950 175.648 174.700 -0.004 0.000 1.018 18 T CA -0.609 61.468 62.100 -0.038 0.000 0.903 18 T CB 0.201 69.059 68.868 -0.018 0.000 1.067 18 T HN 0.378 nan 8.240 nan 0.000 0.549 19 R N 1.725 122.242 120.500 0.027 0.000 2.560 19 R HA 0.400 4.740 4.340 -0.000 0.000 0.270 19 R C -0.601 175.710 176.300 0.018 0.000 1.074 19 R CA -0.471 55.650 56.100 0.035 0.000 1.140 19 R CB 0.434 30.757 30.300 0.038 0.000 1.073 19 R HN 0.241 nan 8.270 nan 0.000 0.527 20 N N 2.827 121.545 118.700 0.030 0.000 2.478 20 N HA 0.251 4.991 4.740 -0.000 0.000 0.291 20 N C -1.515 174.019 175.510 0.041 0.000 1.090 20 N CA -0.474 52.595 53.050 0.032 0.000 0.911 20 N CB 1.244 39.751 38.487 0.032 0.000 1.546 20 N HN 0.503 nan 8.380 nan 0.000 0.500 21 I N -0.512 120.082 120.570 0.039 0.000 3.108 21 I HA 0.731 4.901 4.170 -0.000 0.000 0.312 21 I C -0.552 175.589 176.117 0.040 0.000 1.095 21 I CA -0.533 60.790 61.300 0.038 0.000 1.000 21 I CB 2.208 40.223 38.000 0.024 0.000 1.229 21 I HN 0.267 nan 8.210 nan 0.000 0.454 22 T N 2.095 116.668 114.554 0.032 0.000 3.483 22 T HA 0.373 4.723 4.350 -0.000 0.000 0.329 22 T C -0.783 173.920 174.700 0.006 0.000 1.014 22 T CA -0.158 61.959 62.100 0.028 0.000 1.056 22 T CB 0.791 69.690 68.868 0.051 0.000 1.090 22 T HN 0.939 nan 8.240 nan 0.000 0.460 23 D N 1.192 121.564 120.400 -0.046 0.000 3.996 23 D HA -0.223 4.417 4.640 -0.000 0.000 0.140 23 D C 0.324 176.497 176.300 -0.212 0.000 0.829 23 D CA 1.837 55.770 54.000 -0.113 0.000 1.111 23 D CB -0.724 40.089 40.800 0.023 0.000 0.516 23 D HN 0.695 nan 8.370 nan 0.000 0.517 24 Y N 0.361 120.682 120.300 0.036 0.000 2.507 24 Y HA 0.445 4.995 4.550 -0.000 0.000 0.254 24 Y C 0.961 176.883 175.900 0.037 0.000 1.171 24 Y CA 0.180 58.301 58.100 0.036 0.000 1.238 24 Y CB 0.811 39.288 38.460 0.030 0.000 1.148 24 Y HN -0.071 nan 8.280 nan 0.000 0.525 25 S N -0.010 115.775 115.700 0.143 0.000 2.730 25 S HA 0.526 4.996 4.470 -0.000 0.000 0.284 25 S C -0.289 174.360 174.600 0.081 0.000 1.153 25 S CA -0.477 57.787 58.200 0.106 0.000 0.995 25 S CB 0.963 64.215 63.200 0.087 0.000 1.058 25 S HN -0.046 nan 8.310 nan 0.000 0.552 26 I N 1.794 122.408 120.570 0.073 0.000 2.648 26 I HA 0.366 4.536 4.170 -0.000 0.000 0.304 26 I C 0.312 176.465 176.117 0.060 0.000 1.009 26 I CA -0.384 60.955 61.300 0.065 0.000 1.114 26 I CB 1.862 39.902 38.000 0.066 0.000 1.293 26 I HN 0.610 nan 8.210 nan 0.000 0.449 27 N N 1.516 120.251 118.700 0.058 0.000 2.612 27 N HA 0.065 4.805 4.740 -0.000 0.000 0.224 27 N C -0.124 175.421 175.510 0.058 0.000 1.051 27 N CA 0.386 53.469 53.050 0.056 0.000 0.889 27 N CB 0.990 39.509 38.487 0.053 0.000 1.449 27 N HN 0.502 nan 8.380 nan 0.000 0.442 28 S N -0.025 115.712 115.700 0.063 0.000 2.562 28 S HA 0.346 4.816 4.470 -0.000 0.000 0.274 28 S C 0.252 174.907 174.600 0.091 0.000 1.160 28 S CA -0.554 57.692 58.200 0.077 0.000 0.933 28 S CB 1.181 64.427 63.200 0.077 0.000 1.100 28 S HN -0.033 nan 8.310 nan 0.000 0.468 29 R N 1.807 122.375 120.500 0.114 0.000 2.096 29 R HA 0.002 4.342 4.340 -0.000 0.000 0.235 29 R C -0.033 176.389 176.300 0.204 0.000 1.127 29 R CA 1.196 57.380 56.100 0.139 0.000 0.968 29 R CB -0.432 29.948 30.300 0.133 0.000 0.861 29 R HN 0.686 nan 8.270 nan 0.000 0.440 30 Y N 0.639 120.975 120.300 0.061 0.000 2.326 30 Y HA 0.342 4.892 4.550 -0.000 0.000 0.331 30 Y C -1.153 174.784 175.900 0.061 0.000 0.962 30 Y CA -1.163 56.977 58.100 0.066 0.000 1.167 30 Y CB 1.370 39.846 38.460 0.027 0.000 1.148 30 Y HN -0.172 nan 8.280 nan 0.000 0.463 31 E N 8.547 128.494 120.200 -0.421 0.000 2.466 31 E HA 0.304 4.654 4.350 -0.000 0.000 0.308 31 E C -3.067 173.325 176.600 -0.346 0.000 0.933 31 E CA -2.303 53.927 56.400 -0.283 0.000 0.800 31 E CB 1.349 31.006 29.700 -0.072 0.000 1.434 31 E HN 0.321 nan 8.360 nan 0.000 0.389 32 P HA 0.126 nan 4.420 nan 0.000 0.267 32 P C -0.348 176.831 177.300 -0.202 0.000 1.205 32 P CA -0.036 62.887 63.100 -0.295 0.000 0.765 32 P CB 1.159 32.747 31.700 -0.188 0.000 0.828 33 K N 1.167 121.370 120.400 -0.329 0.000 2.360 33 K HA 0.170 4.490 4.320 -0.000 0.000 0.196 33 K C 0.220 176.405 176.600 -0.691 0.000 1.049 33 K CA 0.089 56.200 56.287 -0.293 0.000 1.049 33 K CB 0.657 33.082 32.500 -0.126 0.000 0.881 33 K HN 0.293 nan 8.250 nan 0.000 0.542 34 V N 1.947 121.335 119.914 -0.877 0.000 2.427 34 V HA 0.441 4.561 4.120 -0.000 0.000 0.286 34 V C -0.608 174.842 176.094 -1.073 0.000 1.034 34 V CA -0.726 61.132 62.300 -0.736 0.000 0.893 34 V CB 0.346 31.970 31.823 -0.333 0.000 0.982 34 V HN -0.048 nan 8.190 nan 0.000 0.452 35 F N 1.161 121.117 119.950 0.009 0.000 2.613 35 F HA 0.571 5.098 4.527 -0.000 0.000 0.314 35 F C -0.127 175.696 175.800 0.038 0.000 1.075 35 F CA -1.040 56.975 58.000 0.026 0.000 0.945 35 F CB 1.442 40.459 39.000 0.028 0.000 1.310 35 F HN 0.429 nan 8.300 nan 0.000 0.467 36 D N -0.207 120.343 120.400 0.250 0.000 2.210 36 D HA 0.374 5.014 4.640 -0.000 0.000 0.249 36 D C -0.358 176.058 176.300 0.193 0.000 1.062 36 D CA -0.287 53.816 54.000 0.171 0.000 0.891 36 D CB 1.585 42.463 40.800 0.129 0.000 1.186 36 D HN 0.597 nan 8.370 nan 0.000 0.432 37 C N 2.570 121.976 119.300 0.178 0.000 3.386 37 C HA 0.708 5.168 4.460 -0.000 0.000 0.279 37 C C 0.891 175.965 174.990 0.140 0.000 1.508 37 C CA 0.054 59.182 59.018 0.184 0.000 1.801 37 C CB -0.823 27.099 27.740 0.303 0.000 2.798 37 C HN 0.881 nan 8.230 nan 0.000 0.605 38 G N 1.331 110.205 108.800 0.123 0.000 2.728 38 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.294 38 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.294 38 G C -0.472 174.501 174.900 0.122 0.000 1.342 38 G CA -0.055 45.110 45.100 0.109 0.000 0.866 38 G HN 0.317 nan 8.290 nan 0.000 0.534 39 D N -0.136 120.339 120.400 0.126 0.000 2.782 39 D HA -0.204 4.436 4.640 -0.000 0.000 0.231 39 D C 0.790 177.151 176.300 0.102 0.000 1.163 39 D CA 1.865 55.940 54.000 0.125 0.000 0.680 39 D CB -1.224 39.667 40.800 0.153 0.000 1.062 39 D HN 1.126 nan 8.370 nan 0.000 0.425 40 N N -0.724 118.029 118.700 0.089 0.000 2.667 40 N HA -0.224 4.516 4.740 -0.000 0.000 0.263 40 N C -0.989 174.573 175.510 0.086 0.000 1.038 40 N CA 0.688 53.786 53.050 0.079 0.000 0.749 40 N CB -0.658 37.869 38.487 0.067 0.000 0.892 40 N HN 0.463 nan 8.380 nan 0.000 0.546 41 I N 1.166 121.797 120.570 0.101 0.000 2.586 41 I HA 0.234 4.404 4.170 -0.000 0.000 0.288 41 I C 0.071 176.251 176.117 0.105 0.000 1.147 41 I CA -0.964 60.399 61.300 0.106 0.000 1.047 41 I CB 1.934 40.019 38.000 0.142 0.000 1.244 41 I HN -0.139 nan 8.210 nan 0.000 0.429 42 V N 3.870 123.828 119.914 0.074 0.000 2.612 42 V HA 0.719 4.839 4.120 -0.000 0.000 0.301 42 V C -0.269 175.846 176.094 0.034 0.000 1.046 42 V CA -0.597 61.740 62.300 0.062 0.000 0.946 42 V CB 1.917 33.761 31.823 0.034 0.000 1.003 42 V HN 0.858 nan 8.190 nan 0.000 0.459 43 M N 2.697 122.321 119.600 0.040 0.000 2.631 43 M HA 0.803 5.283 4.480 -0.000 0.000 0.288 43 M C -0.972 175.333 176.300 0.008 0.000 1.260 43 M CA -0.284 55.014 55.300 -0.003 0.000 0.842 43 M CB 2.417 34.983 32.600 -0.057 0.000 1.743 43 M HN 0.981 nan 8.290 nan 0.000 0.461 44 S N 1.258 116.947 115.700 -0.018 0.000 2.579 44 S HA 0.781 5.251 4.470 -0.000 0.000 0.290 44 S C -2.119 172.462 174.600 -0.031 0.000 1.123 44 S CA -0.314 57.870 58.200 -0.026 0.000 0.894 44 S CB 1.588 64.735 63.200 -0.089 0.000 1.095 44 S HN 0.993 nan 8.310 nan 0.000 0.450 45 A N 4.170 126.992 122.820 0.003 0.000 2.375 45 A HA 0.673 4.993 4.320 -0.000 0.000 0.291 45 A C -0.675 176.923 177.584 0.024 0.000 1.160 45 A CA -0.710 51.324 52.037 -0.006 0.000 0.747 45 A CB 0.842 19.832 19.000 -0.018 0.000 1.170 45 A HN 0.743 nan 8.150 nan 0.000 0.458 46 N N 1.950 120.657 118.700 0.012 0.000 2.399 46 N HA 0.642 5.382 4.740 -0.000 0.000 0.295 46 N C 0.550 176.122 175.510 0.103 0.000 1.048 46 N CA 0.631 53.705 53.050 0.039 0.000 0.886 46 N CB 1.821 40.302 38.487 -0.009 0.000 1.185 46 N HN 0.927 nan 8.380 nan 0.000 0.487 47 G N 2.707 111.597 108.800 0.149 0.000 3.400 47 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.111 47 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.111 47 G C -1.377 173.728 174.900 0.341 0.000 2.370 47 G CA -0.394 44.851 45.100 0.242 0.000 1.153 47 G HN 0.500 nan 8.290 nan 0.000 0.329 48 F N 3.163 123.218 119.950 0.174 0.000 2.434 48 F HA 0.817 5.344 4.527 -0.000 0.000 0.355 48 F C 1.112 176.982 175.800 0.116 0.000 1.115 48 F CA -0.607 57.471 58.000 0.130 0.000 1.010 48 F CB 1.165 40.260 39.000 0.157 0.000 1.234 48 F HN 0.670 nan 8.300 nan 0.000 0.439 49 A N 5.797 128.594 122.820 -0.038 0.000 1.870 49 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 49 A C 2.444 179.842 177.584 -0.310 0.000 1.286 49 A CA 3.067 55.020 52.037 -0.139 0.000 0.682 49 A CB -1.485 17.467 19.000 -0.081 0.000 0.844 49 A HN 1.271 nan 8.150 nan 0.000 0.460 50 A N -0.955 121.510 122.820 -0.592 0.000 1.909 50 A HA -0.360 3.960 4.320 -0.000 0.000 0.221 50 A C 1.882 179.267 177.584 -0.332 0.000 1.223 50 A CA 2.692 54.424 52.037 -0.508 0.000 0.658 50 A CB -1.093 17.521 19.000 -0.644 0.000 0.831 50 A HN 0.584 nan 8.150 nan 0.000 0.462 51 D N -0.949 119.215 120.400 -0.394 0.000 2.097 51 D HA -0.036 4.604 4.640 -0.000 0.000 0.195 51 D C 2.114 178.495 176.300 0.134 0.000 0.989 51 D CA 1.402 55.449 54.000 0.078 0.000 0.827 51 D CB -0.793 40.221 40.800 0.357 0.000 0.966 51 D HN 0.406 nan 8.370 nan 0.000 0.456 52 G N 1.394 110.213 108.800 0.032 0.000 2.701 52 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.215 52 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.215 52 G C 1.141 176.042 174.900 0.003 0.000 1.297 52 G CA 1.812 46.930 45.100 0.030 0.000 0.807 52 G HN 0.374 nan 8.290 nan 0.000 0.608 53 D N 1.186 121.578 120.400 -0.013 0.000 2.239 53 D HA -0.019 4.621 4.640 -0.000 0.000 0.202 53 D C 2.270 178.540 176.300 -0.049 0.000 0.993 53 D CA 1.667 55.642 54.000 -0.041 0.000 0.874 53 D CB -0.550 40.215 40.800 -0.058 0.000 0.922 53 D HN 0.409 nan 8.370 nan 0.000 0.464 54 A N 0.004 122.816 122.820 -0.013 0.000 1.897 54 A HA 0.008 4.328 4.320 -0.000 0.000 0.215 54 A C 2.091 179.692 177.584 0.029 0.000 1.181 54 A CA 1.160 53.213 52.037 0.027 0.000 0.620 54 A CB -0.796 18.255 19.000 0.084 0.000 0.821 54 A HN 0.284 nan 8.150 nan 0.000 0.443 55 L N 0.356 121.567 121.223 -0.020 0.000 1.994 55 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 55 L C 2.412 179.234 176.870 -0.078 0.000 1.071 55 L CA 2.248 56.977 54.840 -0.184 0.000 0.745 55 L CB -0.701 41.129 42.059 -0.382 0.000 0.892 55 L HN 0.187 nan 8.230 nan 0.000 0.431 56 V N 0.088 119.969 119.914 -0.056 0.000 2.252 56 V HA -0.378 3.742 4.120 -0.000 0.000 0.249 56 V C 2.623 178.739 176.094 0.037 0.000 1.056 56 V CA 2.394 64.693 62.300 -0.002 0.000 1.022 56 V CB -1.101 30.698 31.823 -0.039 0.000 0.641 56 V HN 0.577 nan 8.190 nan 0.000 0.445 57 K N 0.343 120.726 120.400 -0.030 0.000 2.009 57 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 57 K C 2.449 179.062 176.600 0.023 0.000 1.049 57 K CA 1.977 58.249 56.287 -0.024 0.000 0.929 57 K CB -0.255 32.221 32.500 -0.039 0.000 0.714 57 K HN 0.281 nan 8.250 nan 0.000 0.440 58 R N -0.681 119.839 120.500 0.033 0.000 2.127 58 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 58 R C 2.152 178.484 176.300 0.053 0.000 1.134 58 R CA 1.658 57.782 56.100 0.040 0.000 0.975 58 R CB -0.253 30.071 30.300 0.040 0.000 0.865 58 R HN 0.307 nan 8.270 nan 0.000 0.447 59 F N 1.005 120.911 119.950 -0.073 0.000 2.094 59 F HA -0.012 4.514 4.527 -0.000 0.000 0.291 59 F C 1.737 177.517 175.800 -0.033 0.000 1.109 59 F CA 1.300 59.257 58.000 -0.073 0.000 1.221 59 F CB -0.098 38.835 39.000 -0.112 0.000 1.014 59 F HN -0.208 nan 8.300 nan 0.000 0.473 60 K N 0.379 120.803 120.400 0.039 0.000 2.242 60 K HA -0.286 4.033 4.320 -0.000 0.000 0.206 60 K C 2.008 178.534 176.600 -0.123 0.000 1.045 60 K CA 1.646 57.898 56.287 -0.058 0.000 0.930 60 K CB -0.575 31.946 32.500 0.036 0.000 0.726 60 K HN 0.475 nan 8.250 nan 0.000 0.462 61 N N 0.452 119.116 118.700 -0.061 0.000 2.207 61 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 61 N C 1.444 176.993 175.510 0.065 0.000 1.020 61 N CA 1.303 54.386 53.050 0.055 0.000 0.858 61 N CB 0.126 38.688 38.487 0.125 0.000 0.991 61 N HN 0.133 nan 8.380 nan 0.000 0.427 62 S N 0.037 115.675 115.700 -0.103 0.000 2.537 62 S HA -0.032 4.438 4.470 -0.000 0.000 0.240 62 S C 1.963 176.412 174.600 -0.251 0.000 0.981 62 S CA 0.604 58.726 58.200 -0.130 0.000 0.948 62 S CB -0.225 62.852 63.200 -0.205 0.000 0.759 62 S HN 0.135 nan 8.310 nan 0.000 0.531 63 V N 1.933 121.594 119.914 -0.421 0.000 2.426 63 V HA -0.020 4.100 4.120 -0.000 0.000 0.242 63 V C 2.597 178.500 176.094 -0.318 0.000 1.036 63 V CA 1.558 63.583 62.300 -0.458 0.000 1.044 63 V CB -0.719 30.823 31.823 -0.469 0.000 0.688 63 V HN 0.512 nan 8.190 nan 0.000 0.462 64 K N -0.408 119.883 120.400 -0.181 0.000 2.015 64 K HA -0.281 4.039 4.320 -0.000 0.000 0.216 64 K C 1.942 178.508 176.600 -0.056 0.000 1.052 64 K CA 2.554 58.757 56.287 -0.139 0.000 0.937 64 K CB -0.428 32.036 32.500 -0.060 0.000 0.719 64 K HN 0.474 nan 8.250 nan 0.000 0.446 65 W N -0.034 121.323 121.300 0.094 0.000 2.421 65 W HA -0.149 4.511 4.660 -0.000 0.000 0.270 65 W C 2.053 178.685 176.519 0.189 0.000 1.233 65 W CA 0.966 58.455 57.345 0.241 0.000 1.226 65 W CB -0.271 29.274 29.460 0.141 0.000 1.121 65 W HN 0.305 nan 8.180 nan 0.000 0.579 66 Y N -0.231 120.118 120.300 0.082 0.000 2.263 66 Y HA -0.264 4.285 4.550 -0.000 0.000 0.292 66 Y C 2.526 178.468 175.900 0.071 0.000 1.130 66 Y CA 2.025 60.120 58.100 -0.008 0.000 1.179 66 Y CB -0.696 37.627 38.460 -0.227 0.000 0.998 66 Y HN -0.064 nan 8.280 nan 0.000 0.532 67 H N -1.059 118.049 119.070 0.063 0.000 2.357 67 H HA -0.122 4.434 4.556 -0.000 0.000 0.301 67 H C 2.061 177.318 175.328 -0.119 0.000 1.082 67 H CA 1.571 57.553 56.048 -0.111 0.000 1.342 67 H CB -0.913 28.718 29.762 -0.219 0.000 1.389 67 H HN 0.370 nan 8.280 nan 0.000 0.511 68 F N 1.524 121.519 119.950 0.074 0.000 2.161 68 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 68 F C 1.819 177.643 175.800 0.041 0.000 1.089 68 F CA 1.354 59.347 58.000 -0.011 0.000 1.282 68 F CB -0.056 38.848 39.000 -0.160 0.000 1.010 68 F HN 0.177 nan 8.300 nan 0.000 0.485 69 D N -2.532 118.050 120.400 0.303 0.000 2.360 69 D HA 0.000 4.640 4.640 -0.000 0.000 0.210 69 D C 0.560 176.789 176.300 -0.118 0.000 1.047 69 D CA 0.704 54.793 54.000 0.148 0.000 0.854 69 D CB -0.178 40.752 40.800 0.216 0.000 0.936 69 D HN 0.384 nan 8.370 nan 0.000 0.514 70 H N 0.030 119.023 119.070 -0.128 0.000 2.750 70 H HA 0.240 4.796 4.556 -0.000 0.000 0.252 70 H C -0.746 174.509 175.328 -0.121 0.000 1.176 70 H CA -0.728 55.211 56.048 -0.183 0.000 0.987 70 H CB -0.404 29.106 29.762 -0.420 0.000 1.810 70 H HN -0.057 nan 8.280 nan 0.000 0.630 71 N N 1.857 120.564 118.700 0.013 0.000 2.648 71 N HA -0.202 4.538 4.740 -0.000 0.000 0.265 71 N C -1.267 174.222 175.510 -0.033 0.000 1.100 71 N CA 0.432 53.474 53.050 -0.012 0.000 0.715 71 N CB -0.954 37.524 38.487 -0.015 0.000 0.881 71 N HN 0.455 nan 8.380 nan 0.000 0.548 72 D N -0.971 119.392 120.400 -0.062 0.000 2.713 72 D HA -0.251 4.389 4.640 -0.000 0.000 0.231 72 D C 0.331 176.575 176.300 -0.094 0.000 1.173 72 D CA 1.332 55.208 54.000 -0.208 0.000 0.628 72 D CB -0.163 40.439 40.800 -0.331 0.000 1.033 72 D HN 0.595 nan 8.370 nan 0.000 0.419 73 K N 0.991 121.440 120.400 0.081 0.000 2.326 73 K HA 0.090 4.410 4.320 -0.000 0.000 0.275 73 K C 0.388 177.190 176.600 0.338 0.000 1.018 73 K CA -0.484 55.886 56.287 0.139 0.000 0.962 73 K CB 0.719 33.279 32.500 0.101 0.000 0.953 73 K HN 0.054 nan 8.250 nan 0.000 0.475 74 K N 3.725 124.273 120.400 0.246 0.000 2.237 74 K HA 0.064 4.384 4.320 -0.000 0.000 0.270 74 K C -0.593 176.179 176.600 0.287 0.000 1.015 74 K CA -0.587 55.868 56.287 0.281 0.000 0.949 74 K CB 0.547 33.135 32.500 0.147 0.000 0.976 74 K HN 0.393 nan 8.250 nan 0.000 0.472 75 L N 4.450 125.776 121.223 0.171 0.000 2.295 75 L HA 0.115 4.455 4.340 -0.000 0.000 0.288 75 L C -0.432 176.440 176.870 0.004 0.000 1.079 75 L CA 0.392 55.181 54.840 -0.084 0.000 0.830 75 L CB 0.362 42.263 42.059 -0.264 0.000 1.200 75 L HN 0.666 nan 8.230 nan 0.000 0.438 76 S N 4.091 119.804 115.700 0.022 0.000 2.537 76 S HA 0.025 4.495 4.470 -0.000 0.000 0.286 76 S C 1.602 176.245 174.600 0.071 0.000 1.299 76 S CA -0.132 58.103 58.200 0.058 0.000 1.067 76 S CB 0.213 63.452 63.200 0.065 0.000 0.864 76 S HN 0.775 nan 8.310 nan 0.000 0.494 77 I N 2.963 123.598 120.570 0.108 0.000 2.185 77 I HA -0.377 3.793 4.170 -0.000 0.000 0.246 77 I C 2.528 178.787 176.117 0.235 0.000 1.088 77 I CA 2.345 63.747 61.300 0.170 0.000 1.347 77 I CB -0.440 37.667 38.000 0.179 0.000 1.041 77 I HN 0.998 nan 8.210 nan 0.000 0.415 78 N N 0.308 119.147 118.700 0.232 0.000 2.061 78 N HA -0.251 4.489 4.740 -0.000 0.000 0.193 78 N C 1.737 177.319 175.510 0.120 0.000 1.030 78 N CA 2.318 55.498 53.050 0.216 0.000 0.856 78 N CB -0.675 37.908 38.487 0.161 0.000 1.023 78 N HN 0.367 nan 8.380 nan 0.000 0.424 79 S N 1.268 117.014 115.700 0.077 0.000 2.359 79 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 79 S C 2.309 176.920 174.600 0.018 0.000 1.035 79 S CA 1.381 59.593 58.200 0.020 0.000 1.018 79 S CB -0.635 62.526 63.200 -0.065 0.000 0.876 79 S HN 0.699 nan 8.310 nan 0.000 0.448 80 A N 1.669 124.518 122.820 0.048 0.000 1.892 80 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 80 A C 2.374 180.032 177.584 0.124 0.000 1.188 80 A CA 2.081 54.201 52.037 0.138 0.000 0.631 80 A CB -1.264 17.868 19.000 0.220 0.000 0.822 80 A HN 0.554 nan 8.150 nan 0.000 0.447 81 A N -0.264 122.628 122.820 0.120 0.000 1.858 81 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 81 A C 2.174 179.726 177.584 -0.054 0.000 1.190 81 A CA 2.327 54.459 52.037 0.159 0.000 0.617 81 A CB -0.519 18.528 19.000 0.079 0.000 0.827 81 A HN 0.517 nan 8.150 nan 0.000 0.443 82 R N 0.919 121.426 120.500 0.012 0.000 2.103 82 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 82 R C 1.957 178.274 176.300 0.029 0.000 1.142 82 R CA 2.320 58.389 56.100 -0.052 0.000 0.960 82 R CB -1.124 29.247 30.300 0.119 0.000 0.858 82 R HN 0.775 nan 8.270 nan 0.000 0.439 83 N N -0.323 118.406 118.700 0.048 0.000 2.043 83 N HA -0.179 4.561 4.740 -0.000 0.000 0.193 83 N C 1.815 177.368 175.510 0.072 0.000 1.037 83 N CA 1.834 54.926 53.050 0.069 0.000 0.851 83 N CB -0.123 38.393 38.487 0.048 0.000 1.027 83 N HN 0.312 nan 8.380 nan 0.000 0.422 84 I N 1.151 121.715 120.570 -0.011 0.000 2.208 84 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 84 I C 2.802 178.808 176.117 -0.184 0.000 1.097 84 I CA 1.184 62.377 61.300 -0.177 0.000 1.363 84 I CB -0.548 37.125 38.000 -0.545 0.000 1.051 84 I HN 0.415 nan 8.210 nan 0.000 0.413 85 Q N 0.590 120.281 119.800 -0.182 0.000 2.082 85 Q HA -0.324 4.016 4.340 -0.000 0.000 0.211 85 Q C 2.178 178.092 176.000 -0.143 0.000 1.002 85 Q CA 2.446 58.119 55.803 -0.218 0.000 0.868 85 Q CB -0.155 28.286 28.738 -0.496 0.000 0.931 85 Q HN 0.579 nan 8.270 nan 0.000 0.414 86 H N 0.099 119.122 119.070 -0.078 0.000 2.267 86 H HA -0.151 4.405 4.556 -0.000 0.000 0.297 86 H C 2.125 177.477 175.328 0.040 0.000 1.080 86 H CA 1.896 57.943 56.048 -0.002 0.000 1.278 86 H CB -0.379 29.371 29.762 -0.020 0.000 1.365 86 H HN 0.203 nan 8.280 nan 0.000 0.489 87 L N -0.095 121.194 121.223 0.109 0.000 2.010 87 L HA -0.279 4.061 4.340 -0.000 0.000 0.219 87 L C 2.514 179.408 176.870 0.041 0.000 1.077 87 L CA 1.383 56.251 54.840 0.046 0.000 0.773 87 L CB -0.581 41.452 42.059 -0.043 0.000 0.892 87 L HN 0.293 nan 8.230 nan 0.000 0.436 88 L N -1.789 119.406 121.223 -0.048 0.000 2.046 88 L HA -0.293 4.047 4.340 -0.000 0.000 0.208 88 L C 2.475 179.409 176.870 0.106 0.000 1.077 88 L CA 1.468 56.293 54.840 -0.025 0.000 0.747 88 L CB -0.308 41.695 42.059 -0.093 0.000 0.896 88 L HN 0.261 nan 8.230 nan 0.000 0.432 89 Y N -0.093 120.185 120.300 -0.036 0.000 2.516 89 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 89 Y C 2.200 178.085 175.900 -0.024 0.000 1.131 89 Y CA 0.904 58.966 58.100 -0.063 0.000 1.281 89 Y CB -0.194 38.185 38.460 -0.135 0.000 1.013 89 Y HN 0.132 nan 8.280 nan 0.000 0.554 90 G N 0.142 109.033 108.800 0.152 0.000 2.476 90 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 90 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 90 G C 1.080 176.001 174.900 0.036 0.000 1.164 90 G CA 0.560 45.733 45.100 0.122 0.000 0.768 90 G HN 0.263 nan 8.290 nan 0.000 0.560 91 K N 0.702 121.132 120.400 0.051 0.000 3.001 91 K HA 0.210 4.530 4.320 -0.000 0.000 0.257 91 K C 1.601 178.116 176.600 -0.143 0.000 1.290 91 K CA -0.436 55.831 56.287 -0.033 0.000 1.252 91 K CB 0.681 33.092 32.500 -0.148 0.000 1.656 91 K HN 0.121 nan 8.250 nan 0.000 0.351 92 R N 0.364 120.633 120.500 -0.384 0.000 2.066 92 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 92 R C 0.513 176.468 176.300 -0.575 0.000 1.131 92 R CA 1.701 57.355 56.100 -0.744 0.000 0.955 92 R CB -0.069 29.376 30.300 -1.425 0.000 0.851 92 R HN 0.145 nan 8.270 nan 0.000 0.432 93 F N 0.156 120.081 119.950 -0.041 0.000 2.873 93 F HA 0.334 4.861 4.527 -0.000 0.000 0.289 93 F C -0.369 175.508 175.800 0.128 0.000 1.206 93 F CA -0.078 57.935 58.000 0.021 0.000 1.401 93 F CB -0.171 38.827 39.000 -0.003 0.000 0.996 93 F HN 0.001 nan 8.300 nan 0.000 0.511 94 F N 0.942 120.921 119.950 0.048 0.000 3.633 94 F HA 0.147 4.674 4.527 -0.000 0.000 0.470 94 F C -3.054 172.744 175.800 -0.003 0.000 0.803 94 F CA -1.500 56.523 58.000 0.038 0.000 1.530 94 F CB 0.266 39.260 39.000 -0.011 0.000 2.879 94 F HN -0.127 nan 8.300 nan 0.000 0.726 95 P HA 0.109 nan 4.420 nan 0.000 0.275 95 P C -1.240 176.105 177.300 0.075 0.000 1.266 95 P CA 0.203 63.365 63.100 0.104 0.000 0.793 95 P CB 0.635 32.395 31.700 0.101 0.000 1.074 96 Y N -0.922 119.424 120.300 0.076 0.000 2.425 96 Y HA 0.191 4.741 4.550 -0.000 0.000 0.347 96 Y C 0.634 176.611 175.900 0.128 0.000 0.976 96 Y CA -0.047 58.121 58.100 0.115 0.000 1.190 96 Y CB 0.020 38.499 38.460 0.031 0.000 1.136 96 Y HN 0.325 nan 8.280 nan 0.000 0.517 97 Y N 5.130 125.536 120.300 0.177 0.000 2.937 97 Y HA 0.350 4.900 4.550 -0.000 0.000 0.364 97 Y C -0.361 175.596 175.900 0.095 0.000 1.164 97 Y CA -0.380 57.693 58.100 -0.044 0.000 2.025 97 Y CB -0.544 37.646 38.460 -0.450 0.000 2.155 97 Y HN 0.313 nan 8.280 nan 0.000 0.409 98 V N -0.384 119.580 119.914 0.083 0.000 3.048 98 V HA 0.293 4.413 4.120 -0.000 0.000 0.303 98 V C -1.126 175.029 176.094 0.102 0.000 1.214 98 V CA -1.231 61.134 62.300 0.108 0.000 0.984 98 V CB 1.527 33.442 31.823 0.153 0.000 1.054 98 V HN 0.314 nan 8.190 nan 0.000 0.430 99 H N 2.291 121.360 119.070 -0.001 0.000 2.604 99 H HA 0.749 5.305 4.556 -0.000 0.000 0.306 99 H C -0.225 175.126 175.328 0.038 0.000 1.075 99 H CA 0.689 56.748 56.048 0.018 0.000 1.357 99 H CB 1.236 31.003 29.762 0.009 0.000 1.426 99 H HN 1.169 nan 8.280 nan 0.000 0.470 100 T N 5.185 119.917 114.554 0.298 0.000 2.912 100 T HA 0.673 5.023 4.350 -0.000 0.000 0.288 100 T C -0.478 174.350 174.700 0.213 0.000 1.030 100 T CA -0.744 61.407 62.100 0.086 0.000 1.020 100 T CB 0.496 69.305 68.868 -0.097 0.000 1.056 100 T HN 0.544 nan 8.240 nan 0.000 0.480 101 I N 4.196 124.818 120.570 0.086 0.000 2.802 101 I HA 0.557 4.727 4.170 -0.000 0.000 0.298 101 I C -0.609 175.576 176.117 0.113 0.000 1.176 101 I CA -1.306 60.093 61.300 0.166 0.000 1.025 101 I CB 2.294 40.305 38.000 0.018 0.000 1.243 101 I HN 0.779 nan 8.210 nan 0.000 0.424 102 I N 1.766 122.456 120.570 0.199 0.000 3.042 102 I HA 1.016 5.186 4.170 -0.000 0.000 0.310 102 I C -1.098 175.082 176.117 0.104 0.000 1.117 102 I CA -0.635 60.739 61.300 0.122 0.000 1.003 102 I CB 2.391 40.464 38.000 0.122 0.000 1.228 102 I HN 0.618 nan 8.210 nan 0.000 0.443 103 A N 1.806 124.659 122.820 0.055 0.000 2.604 103 A HA 0.974 5.294 4.320 -0.000 0.000 0.295 103 A C -0.475 177.119 177.584 0.016 0.000 1.067 103 A CA 0.102 52.140 52.037 0.002 0.000 0.683 103 A CB 1.358 20.346 19.000 -0.021 0.000 1.281 103 A HN 1.572 nan 8.150 nan 0.000 0.407 104 G N -0.589 108.203 108.800 -0.014 0.000 2.586 104 G HA2 0.536 4.496 3.960 -0.000 0.000 0.105 104 G HA3 0.536 4.496 3.960 -0.000 0.000 0.105 104 G C -1.845 173.046 174.900 -0.016 0.000 1.129 104 G CA -0.158 44.949 45.100 0.012 0.000 1.127 104 G HN 1.099 nan 8.290 nan 0.000 0.532 105 L N 1.595 122.822 121.223 0.005 0.000 2.422 105 L HA 0.459 4.799 4.340 -0.000 0.000 0.264 105 L C -0.881 175.993 176.870 0.006 0.000 0.984 105 L CA -1.076 53.760 54.840 -0.006 0.000 0.819 105 L CB 2.383 44.452 42.059 0.017 0.000 1.330 105 L HN 0.858 nan 8.230 nan 0.000 0.410 106 D N -0.094 120.299 120.400 -0.012 0.000 2.478 106 D HA 0.063 4.703 4.640 -0.000 0.000 0.269 106 D C 0.200 176.510 176.300 0.018 0.000 1.232 106 D CA -0.479 53.526 54.000 0.008 0.000 1.059 106 D CB 0.553 41.347 40.800 -0.010 0.000 1.104 106 D HN 0.475 nan 8.370 nan 0.000 0.566 107 E N -1.091 119.124 120.200 0.025 0.000 2.357 107 E HA 0.026 4.376 4.350 -0.000 0.000 0.194 107 E C -0.457 176.152 176.600 0.016 0.000 1.177 107 E CA 0.292 56.708 56.400 0.027 0.000 0.998 107 E CB -0.209 29.511 29.700 0.034 0.000 1.106 107 E HN 0.394 nan 8.360 nan 0.000 0.470 108 D N -1.752 118.652 120.400 0.007 0.000 2.460 108 D HA 0.123 4.763 4.640 -0.000 0.000 0.263 108 D C 0.947 177.247 176.300 -0.000 0.000 1.209 108 D CA 0.375 54.376 54.000 0.001 0.000 0.818 108 D CB 1.335 42.130 40.800 -0.009 0.000 1.239 108 D HN 0.178 nan 8.370 nan 0.000 0.530 109 G N 0.746 109.546 108.800 0.001 0.000 2.176 109 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.232 109 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.232 109 G C 0.103 174.998 174.900 -0.008 0.000 0.986 109 G CA -0.330 44.773 45.100 0.006 0.000 0.643 109 G HN 0.051 nan 8.290 nan 0.000 0.522 110 K N 1.222 121.600 120.400 -0.036 0.000 2.218 110 K HA 0.529 4.849 4.320 -0.000 0.000 0.276 110 K C 1.093 177.630 176.600 -0.105 0.000 1.022 110 K CA 0.171 56.411 56.287 -0.078 0.000 0.946 110 K CB 1.057 33.495 32.500 -0.102 0.000 1.000 110 K HN 0.376 nan 8.250 nan 0.000 0.468 111 G N 0.308 109.013 108.800 -0.158 0.000 2.594 111 G HA2 0.430 4.389 3.960 -0.000 0.000 0.243 111 G HA3 0.430 4.389 3.960 -0.000 0.000 0.243 111 G C -0.825 173.941 174.900 -0.223 0.000 1.229 111 G CA -0.278 44.706 45.100 -0.193 0.000 0.843 111 G HN 0.596 nan 8.290 nan 0.000 0.578 112 A N 0.327 123.012 122.820 -0.225 0.000 2.513 112 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 112 A C -0.870 176.505 177.584 -0.349 0.000 1.052 112 A CA -0.444 51.401 52.037 -0.319 0.000 0.714 112 A CB 1.570 20.371 19.000 -0.332 0.000 1.279 112 A HN 1.122 nan 8.150 nan 0.000 0.397 113 V N 1.411 121.073 119.914 -0.419 0.000 2.919 113 V HA 0.655 4.775 4.120 -0.000 0.000 0.316 113 V C -1.062 174.761 176.094 -0.453 0.000 1.077 113 V CA -0.554 61.563 62.300 -0.306 0.000 0.977 113 V CB 1.848 33.570 31.823 -0.169 0.000 1.039 113 V HN 0.829 nan 8.190 nan 0.000 0.441 114 Y N 0.824 121.114 120.300 -0.016 0.000 2.361 114 Y HA 0.470 5.020 4.550 -0.000 0.000 0.328 114 Y C 0.129 175.999 175.900 -0.050 0.000 1.044 114 Y CA -0.425 57.633 58.100 -0.071 0.000 1.085 114 Y CB 2.328 40.781 38.460 -0.012 0.000 1.194 114 Y HN 0.593 nan 8.280 nan 0.000 0.438 115 S N 3.789 119.519 115.700 0.049 0.000 2.508 115 S HA 0.695 5.165 4.470 -0.000 0.000 0.284 115 S C -1.148 173.379 174.600 -0.121 0.000 1.192 115 S CA -0.325 57.943 58.200 0.113 0.000 1.070 115 S CB 0.352 63.637 63.200 0.140 0.000 1.004 115 S HN 0.435 nan 8.310 nan 0.000 0.493 116 F N 1.958 122.037 119.950 0.216 0.000 2.522 116 F HA 0.387 4.914 4.527 -0.000 0.000 0.324 116 F C 0.476 176.285 175.800 0.015 0.000 1.077 116 F CA -0.972 57.093 58.000 0.109 0.000 0.944 116 F CB 1.508 40.544 39.000 0.062 0.000 1.175 116 F HN 0.592 nan 8.300 nan 0.000 0.468 117 D N 2.544 123.049 120.400 0.175 0.000 2.377 117 D HA 0.234 4.874 4.640 -0.000 0.000 0.245 117 D C -1.714 174.625 176.300 0.064 0.000 1.196 117 D CA -1.625 52.395 54.000 0.032 0.000 0.962 117 D CB 1.187 42.015 40.800 0.047 0.000 1.127 117 D HN 0.196 nan 8.370 nan 0.000 0.471 118 P HA -0.011 nan 4.420 nan 0.000 0.249 118 P C 0.769 178.080 177.300 0.019 0.000 1.229 118 P CA 0.500 63.590 63.100 -0.016 0.000 0.788 118 P CB 0.172 31.794 31.700 -0.130 0.000 1.072 119 V N -5.267 114.661 119.914 0.024 0.000 3.497 119 V HA 0.645 4.765 4.120 -0.000 0.000 0.272 119 V C 1.224 177.384 176.094 0.109 0.000 1.474 119 V CA 1.013 63.323 62.300 0.017 0.000 1.025 119 V CB 0.300 32.073 31.823 -0.083 0.000 0.820 119 V HN 0.176 nan 8.190 nan 0.000 0.437 120 G N 1.045 109.927 108.800 0.138 0.000 3.609 120 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.219 120 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.219 120 G C 0.381 175.363 174.900 0.136 0.000 0.951 120 G CA 0.265 45.461 45.100 0.161 0.000 0.867 120 G HN 1.153 nan 8.290 nan 0.000 0.478 121 S N 1.631 117.397 115.700 0.111 0.000 2.515 121 S HA 0.509 4.979 4.470 -0.000 0.000 0.285 121 S C -0.004 174.639 174.600 0.072 0.000 1.265 121 S CA -0.131 58.124 58.200 0.091 0.000 1.079 121 S CB 0.118 63.343 63.200 0.041 0.000 0.877 121 S HN 1.269 nan 8.310 nan 0.000 0.493 122 Y N -0.216 119.936 120.300 -0.246 0.000 2.446 122 Y HA 0.900 5.450 4.550 -0.000 0.000 0.338 122 Y C -0.384 175.312 175.900 -0.341 0.000 1.055 122 Y CA -2.317 55.454 58.100 -0.549 0.000 1.101 122 Y CB 0.818 38.694 38.460 -0.973 0.000 1.221 122 Y HN 0.610 nan 8.280 nan 0.000 0.460 123 E N 1.272 121.323 120.200 -0.249 0.000 2.317 123 E HA 0.489 4.839 4.350 -0.000 0.000 0.270 123 E C -1.584 175.035 176.600 0.032 0.000 0.885 123 E CA -0.997 55.306 56.400 -0.163 0.000 0.760 123 E CB 1.612 31.251 29.700 -0.102 0.000 1.227 123 E HN 0.617 nan 8.360 nan 0.000 0.434 124 R N 2.620 123.147 120.500 0.046 0.000 2.248 124 R HA 0.230 4.570 4.340 -0.000 0.000 0.337 124 R C -0.705 175.533 176.300 -0.104 0.000 1.106 124 R CA 0.086 56.202 56.100 0.026 0.000 0.959 124 R CB 0.159 30.462 30.300 0.005 0.000 1.075 124 R HN 0.359 nan 8.270 nan 0.000 0.480 125 E N 2.479 122.599 120.200 -0.133 0.000 2.222 125 E HA 0.071 4.421 4.350 -0.000 0.000 0.267 125 E C -0.217 176.285 176.600 -0.163 0.000 0.963 125 E CA -0.619 55.714 56.400 -0.112 0.000 0.837 125 E CB 1.854 31.519 29.700 -0.059 0.000 1.183 125 E HN 0.604 nan 8.360 nan 0.000 0.403 126 Q N 0.838 120.558 119.800 -0.133 0.000 2.217 126 Q HA 0.103 4.443 4.340 -0.000 0.000 0.217 126 Q C -0.532 175.405 176.000 -0.106 0.000 0.844 126 Q CA 0.057 55.769 55.803 -0.151 0.000 0.957 126 Q CB 0.550 29.196 28.738 -0.153 0.000 1.127 126 Q HN 0.441 nan 8.270 nan 0.000 0.503 127 C N 0.804 120.059 119.300 -0.076 0.000 3.073 127 C HA 0.662 5.122 4.460 -0.000 0.000 0.412 127 C C -1.779 173.198 174.990 -0.021 0.000 1.040 127 C CA -0.606 58.385 59.018 -0.046 0.000 1.254 127 C CB 0.634 28.348 27.740 -0.043 0.000 1.642 127 C HN 0.559 nan 8.230 nan 0.000 0.530 128 R N 4.448 124.947 120.500 -0.001 0.000 2.548 128 R HA 0.778 5.118 4.340 -0.000 0.000 0.280 128 R C -1.043 175.277 176.300 0.034 0.000 1.061 128 R CA 0.132 56.249 56.100 0.029 0.000 0.915 128 R CB 1.749 32.086 30.300 0.062 0.000 1.210 128 R HN 1.204 nan 8.270 nan 0.000 0.442 129 A N 2.291 125.137 122.820 0.043 0.000 2.317 129 A HA 0.820 5.140 4.320 -0.000 0.000 0.327 129 A C -0.509 177.103 177.584 0.047 0.000 1.178 129 A CA -0.292 51.759 52.037 0.023 0.000 0.817 129 A CB 1.579 20.584 19.000 0.008 0.000 1.189 129 A HN 0.829 nan 8.150 nan 0.000 0.489 130 G N -0.257 108.534 108.800 -0.015 0.000 2.619 130 G HA2 0.867 4.827 3.960 -0.000 0.000 0.296 130 G HA3 0.867 4.827 3.960 -0.000 0.000 0.296 130 G C -0.109 174.779 174.900 -0.020 0.000 1.334 130 G CA -0.052 45.068 45.100 0.033 0.000 0.934 130 G HN 2.233 nan 8.290 nan 0.000 0.476 131 G N -1.155 107.674 108.800 0.049 0.000 2.384 131 G HA2 0.436 4.396 3.960 -0.000 0.000 0.668 131 G HA3 0.436 4.396 3.960 -0.000 0.000 0.668 131 G C 0.971 175.876 174.900 0.007 0.000 1.280 131 G CA 0.538 45.640 45.100 0.002 0.000 0.992 131 G HN 1.861 nan 8.290 nan 0.000 0.512 132 A N -0.340 122.464 122.820 -0.026 0.000 1.851 132 A HA 0.289 4.609 4.320 -0.000 0.000 0.216 132 A C 2.967 180.603 177.584 0.088 0.000 1.195 132 A CA 3.893 55.949 52.037 0.031 0.000 0.622 132 A CB -1.159 17.791 19.000 -0.083 0.000 0.831 132 A HN 2.482 nan 8.150 nan 0.000 0.444 133 A N -0.585 122.186 122.820 -0.082 0.000 2.070 133 A HA 0.207 4.527 4.320 -0.000 0.000 0.220 133 A C 2.366 179.938 177.584 -0.020 0.000 1.159 133 A CA 1.911 53.947 52.037 -0.001 0.000 0.656 133 A CB -1.100 17.785 19.000 -0.191 0.000 0.800 133 A HN 1.482 nan 8.150 nan 0.000 0.453 134 A N 0.724 123.523 122.820 -0.035 0.000 1.853 134 A HA -0.401 3.919 4.320 -0.000 0.000 0.255 134 A C 2.383 179.967 177.584 -0.002 0.000 2.273 134 A CA 3.407 55.437 52.037 -0.012 0.000 0.797 134 A CB -1.692 17.326 19.000 0.030 0.000 0.844 134 A HN 1.507 nan 8.150 nan 0.000 0.520 135 S N -1.180 114.528 115.700 0.014 0.000 2.595 135 S HA 0.184 4.654 4.470 -0.000 0.000 0.235 135 S C 1.164 175.766 174.600 0.004 0.000 0.974 135 S CA 1.377 59.583 58.200 0.011 0.000 0.942 135 S CB -0.280 62.926 63.200 0.011 0.000 0.766 135 S HN 0.383 nan 8.310 nan 0.000 0.536 136 L N -0.544 120.673 121.223 -0.010 0.000 2.575 136 L HA 0.497 4.837 4.340 -0.000 0.000 0.228 136 L C 1.845 178.691 176.870 -0.040 0.000 1.075 136 L CA 0.514 55.337 54.840 -0.029 0.000 0.867 136 L CB -0.015 42.019 42.059 -0.042 0.000 1.097 136 L HN 0.293 nan 8.230 nan 0.000 0.485 137 I N -2.189 118.362 120.570 -0.032 0.000 3.172 137 I HA -0.023 4.147 4.170 -0.000 0.000 0.278 137 I C 2.116 178.294 176.117 0.102 0.000 1.174 137 I CA 0.210 61.518 61.300 0.013 0.000 1.445 137 I CB -0.015 37.948 38.000 -0.061 0.000 1.175 137 I HN 0.136 nan 8.210 nan 0.000 0.447 138 M N 1.573 121.204 119.600 0.052 0.000 2.108 138 M HA -0.085 4.395 4.480 -0.000 0.000 0.261 138 M C -0.762 175.574 176.300 0.060 0.000 1.066 138 M CA 2.269 57.598 55.300 0.049 0.000 1.107 138 M CB -1.314 31.303 32.600 0.028 0.000 1.356 138 M HN -0.044 nan 8.290 nan 0.000 0.406 139 P HA -0.141 nan 4.420 nan 0.000 0.217 139 P C 1.479 178.850 177.300 0.118 0.000 1.150 139 P CA 1.107 64.252 63.100 0.075 0.000 0.832 139 P CB -0.284 31.459 31.700 0.072 0.000 0.787 140 F N 0.147 120.083 119.950 -0.024 0.000 2.084 140 F HA -0.133 4.394 4.527 -0.000 0.000 0.296 140 F C 1.818 177.595 175.800 -0.038 0.000 1.111 140 F CA 1.385 59.371 58.000 -0.024 0.000 1.224 140 F CB -1.024 37.963 39.000 -0.021 0.000 0.991 140 F HN -0.279 nan 8.300 nan 0.000 0.471 141 L N 0.573 121.791 121.223 -0.008 0.000 2.131 141 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 141 L C 2.086 178.847 176.870 -0.182 0.000 1.092 141 L CA 1.533 56.280 54.840 -0.155 0.000 0.759 141 L CB -1.493 40.544 42.059 -0.036 0.000 0.903 141 L HN 0.121 nan 8.230 nan 0.000 0.435 142 D N -0.428 119.914 120.400 -0.097 0.000 2.137 142 D HA -0.252 4.387 4.640 -0.000 0.000 0.189 142 D C 2.042 178.251 176.300 -0.151 0.000 0.998 142 D CA 1.635 55.578 54.000 -0.095 0.000 0.839 142 D CB -0.153 40.625 40.800 -0.037 0.000 0.962 142 D HN 0.421 nan 8.370 nan 0.000 0.446 143 N N -0.767 117.849 118.700 -0.140 0.000 2.028 143 N HA -0.169 4.571 4.740 -0.000 0.000 0.194 143 N C 1.785 177.147 175.510 -0.247 0.000 1.050 143 N CA 0.872 53.837 53.050 -0.142 0.000 0.848 143 N CB 0.124 38.558 38.487 -0.087 0.000 1.038 143 N HN 0.069 nan 8.380 nan 0.000 0.423 144 Q N 0.400 119.957 119.800 -0.405 0.000 2.050 144 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 144 Q C 2.308 177.992 176.000 -0.527 0.000 0.980 144 Q CA 1.025 56.563 55.803 -0.441 0.000 0.840 144 Q CB -0.510 27.819 28.738 -0.682 0.000 0.898 144 Q HN 0.337 nan 8.270 nan 0.000 0.424 145 V N 1.906 121.515 119.914 -0.509 0.000 2.488 145 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 145 V C 1.403 177.024 176.094 -0.789 0.000 1.046 145 V CA 1.446 63.414 62.300 -0.553 0.000 1.053 145 V CB -0.237 31.398 31.823 -0.312 0.000 0.679 145 V HN 0.384 nan 8.190 nan 0.000 0.458 146 N N -0.647 117.678 118.700 -0.625 0.000 2.205 146 N HA 0.124 4.864 4.740 -0.000 0.000 0.201 146 N C -0.195 175.053 175.510 -0.436 0.000 1.128 146 N CA -0.014 52.715 53.050 -0.534 0.000 0.867 146 N CB 0.724 39.074 38.487 -0.229 0.000 0.996 146 N HN 0.404 nan 8.380 nan 0.000 0.503 147 F N 1.214 121.097 119.950 -0.112 0.000 2.866 147 F HA -0.250 4.277 4.527 -0.000 0.000 0.254 147 F C 0.196 175.934 175.800 -0.104 0.000 1.009 147 F CA 0.270 58.205 58.000 -0.109 0.000 0.907 147 F CB -2.314 36.620 39.000 -0.109 0.000 0.859 147 F HN -0.142 nan 8.300 nan 0.000 0.842 148 K N 0.754 121.154 120.400 0.000 0.000 2.276 148 K HA 0.299 4.619 4.320 -0.000 0.000 0.283 148 K C 0.921 177.536 176.600 0.024 0.000 1.044 148 K CA -0.107 56.175 56.287 -0.008 0.000 0.944 148 K CB 0.444 32.926 32.500 -0.029 0.000 1.012 148 K HN 0.491 nan 8.250 nan 0.000 0.472 149 N N 1.392 120.107 118.700 0.025 0.000 2.829 149 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 149 N C -1.137 174.468 175.510 0.159 0.000 1.090 149 N CA 0.624 53.742 53.050 0.115 0.000 0.781 149 N CB -0.555 37.997 38.487 0.108 0.000 1.124 149 N HN 0.574 nan 8.380 nan 0.000 0.559 150 Q N 0.343 120.176 119.800 0.055 0.000 2.333 150 Q HA 0.432 4.772 4.340 -0.000 0.000 0.268 150 Q C -1.087 174.906 176.000 -0.012 0.000 1.007 150 Q CA -0.393 55.461 55.803 0.086 0.000 0.810 150 Q CB 1.149 29.928 28.738 0.069 0.000 1.264 150 Q HN 0.189 nan 8.270 nan 0.000 0.452 151 Y N 0.180 120.476 120.300 -0.007 0.000 2.602 151 Y HA 0.237 4.787 4.550 -0.000 0.000 0.330 151 Y C 0.478 176.355 175.900 -0.038 0.000 1.114 151 Y CA -1.064 57.025 58.100 -0.019 0.000 1.182 151 Y CB 1.117 39.570 38.460 -0.010 0.000 1.305 151 Y HN 0.400 nan 8.280 nan 0.000 0.502 152 E N 2.668 122.950 120.200 0.137 0.000 2.257 152 E HA 0.215 4.565 4.350 -0.000 0.000 0.278 152 E C -2.448 174.186 176.600 0.056 0.000 1.049 152 E CA -1.902 54.527 56.400 0.049 0.000 0.876 152 E CB 0.559 30.274 29.700 0.025 0.000 1.035 152 E HN 0.274 nan 8.360 nan 0.000 0.419 153 P HA 0.012 nan 4.420 nan 0.000 0.268 153 P C 0.812 178.117 177.300 0.008 0.000 1.208 153 P CA 0.530 63.639 63.100 0.015 0.000 0.777 153 P CB 0.540 32.242 31.700 0.004 0.000 0.875 154 G N 1.281 110.082 108.800 0.001 0.000 2.196 154 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.268 154 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.268 154 G C 0.907 175.807 174.900 -0.000 0.000 0.975 154 G CA 0.985 46.083 45.100 -0.003 0.000 0.648 154 G HN 0.690 nan 8.290 nan 0.000 0.538 155 T N -2.905 111.654 114.554 0.009 0.000 3.107 155 T HA 0.255 4.605 4.350 -0.000 0.000 0.249 155 T C 1.230 175.931 174.700 0.001 0.000 1.096 155 T CA 1.189 63.298 62.100 0.015 0.000 1.012 155 T CB -0.063 68.831 68.868 0.044 0.000 0.977 155 T HN 1.257 nan 8.240 nan 0.000 0.527 156 N N 0.309 118.997 118.700 -0.021 0.000 2.077 156 N HA -0.221 4.519 4.740 -0.000 0.000 0.205 156 N C 0.896 176.336 175.510 -0.117 0.000 1.390 156 N CA 1.035 54.054 53.050 -0.053 0.000 3.469 156 N CB -1.267 37.194 38.487 -0.042 0.000 0.768 156 N HN 0.847 nan 8.380 nan 0.000 0.384 157 G N -0.339 108.382 108.800 -0.133 0.000 3.034 157 G HA2 0.016 3.975 3.960 -0.000 0.000 0.222 157 G HA3 0.016 3.975 3.960 -0.000 0.000 0.222 157 G C 0.209 175.002 174.900 -0.177 0.000 0.980 157 G CA 0.278 45.143 45.100 -0.392 0.000 1.008 157 G HN 0.216 nan 8.290 nan 0.000 0.632 158 K N -0.086 120.340 120.400 0.043 0.000 2.354 158 K HA 0.352 4.672 4.320 -0.000 0.000 0.194 158 K C 0.585 177.295 176.600 0.183 0.000 1.045 158 K CA 0.310 56.661 56.287 0.108 0.000 1.026 158 K CB 1.591 34.119 32.500 0.046 0.000 0.866 158 K HN 0.310 nan 8.250 nan 0.000 0.530 159 V N 2.576 122.630 119.914 0.232 0.000 2.376 159 V HA 0.250 4.370 4.120 -0.000 0.000 0.287 159 V C -0.007 176.174 176.094 0.144 0.000 1.015 159 V CA -1.069 61.320 62.300 0.149 0.000 0.834 159 V CB 1.832 33.698 31.823 0.071 0.000 1.001 159 V HN 0.010 nan 8.190 nan 0.000 0.428 160 K N 3.405 123.757 120.400 -0.080 0.000 2.237 160 K HA 0.248 4.567 4.320 -0.000 0.000 0.270 160 K C 0.353 176.836 176.600 -0.195 0.000 1.015 160 K CA -0.563 55.487 56.287 -0.395 0.000 0.949 160 K CB 0.667 32.900 32.500 -0.444 0.000 0.976 160 K HN 0.559 nan 8.250 nan 0.000 0.472 161 K N 5.776 126.050 120.400 -0.209 0.000 2.412 161 K HA 0.098 4.418 4.320 -0.000 0.000 0.284 161 K C -2.186 174.288 176.600 -0.211 0.000 1.046 161 K CA -1.254 54.904 56.287 -0.215 0.000 0.999 161 K CB 0.568 32.892 32.500 -0.293 0.000 0.941 161 K HN 0.426 nan 8.250 nan 0.000 0.474 162 P HA -0.017 nan 4.420 nan 0.000 0.266 162 P C -0.498 176.758 177.300 -0.073 0.000 1.195 162 P CA -0.160 62.887 63.100 -0.089 0.000 0.768 162 P CB 0.548 32.201 31.700 -0.078 0.000 0.838 163 L N 2.838 124.156 121.223 0.159 0.000 2.436 163 L HA 0.437 4.777 4.340 -0.000 0.000 0.265 163 L C 0.976 177.995 176.870 0.249 0.000 1.168 163 L CA 0.672 55.775 54.840 0.438 0.000 0.815 163 L CB -0.080 42.167 42.059 0.313 0.000 1.109 163 L HN 0.360 nan 8.230 nan 0.000 0.462 164 K N 1.215 121.784 120.400 0.281 0.000 2.523 164 K HA 0.310 4.630 4.320 -0.000 0.000 0.257 164 K C -1.847 174.785 176.600 0.053 0.000 0.932 164 K CA -0.735 55.639 56.287 0.145 0.000 0.812 164 K CB 1.446 33.986 32.500 0.066 0.000 1.326 164 K HN 0.352 nan 8.250 nan 0.000 0.433 165 Y N 3.424 123.776 120.300 0.086 0.000 2.350 165 Y HA 0.208 4.758 4.550 -0.000 0.000 0.340 165 Y C 0.201 176.165 175.900 0.107 0.000 1.006 165 Y CA -0.627 57.522 58.100 0.083 0.000 1.166 165 Y CB 0.617 39.112 38.460 0.059 0.000 1.168 165 Y HN 0.274 nan 8.280 nan 0.000 0.502 166 L N 3.075 124.178 121.223 -0.200 0.000 2.326 166 L HA 0.480 4.820 4.340 -0.000 0.000 0.278 166 L C 0.476 177.469 176.870 0.204 0.000 1.092 166 L CA -0.956 53.879 54.840 -0.009 0.000 0.810 166 L CB 0.251 42.246 42.059 -0.107 0.000 1.153 166 L HN 0.549 nan 8.230 nan 0.000 0.439 167 S N 1.256 117.010 115.700 0.090 0.000 2.572 167 S HA 0.101 4.571 4.470 -0.000 0.000 0.267 167 S C 1.281 175.827 174.600 -0.091 0.000 1.361 167 S CA -0.048 58.132 58.200 -0.033 0.000 1.009 167 S CB 1.003 64.161 63.200 -0.069 0.000 0.888 167 S HN 0.745 nan 8.310 nan 0.000 0.553 168 V N 1.427 121.058 119.914 -0.472 0.000 2.332 168 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 168 V C 2.299 178.332 176.094 -0.102 0.000 1.055 168 V CA 2.734 64.803 62.300 -0.385 0.000 1.038 168 V CB -1.247 30.218 31.823 -0.596 0.000 0.651 168 V HN 0.947 nan 8.190 nan 0.000 0.450 169 E N 0.275 120.411 120.200 -0.107 0.000 2.033 169 E HA -0.279 4.071 4.350 -0.000 0.000 0.199 169 E C 2.151 178.733 176.600 -0.030 0.000 1.011 169 E CA 1.902 58.269 56.400 -0.054 0.000 0.815 169 E CB -0.516 29.156 29.700 -0.046 0.000 0.755 169 E HN 0.752 nan 8.360 nan 0.000 0.451 170 E N 0.312 120.500 120.200 -0.021 0.000 2.097 170 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 170 E C 1.929 178.530 176.600 0.001 0.000 1.000 170 E CA 1.197 57.592 56.400 -0.009 0.000 0.804 170 E CB -0.269 29.426 29.700 -0.008 0.000 0.740 170 E HN 0.142 nan 8.360 nan 0.000 0.454 171 V N 0.618 120.557 119.914 0.042 0.000 2.261 171 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 171 V C 2.401 178.506 176.094 0.018 0.000 1.047 171 V CA 2.023 64.360 62.300 0.061 0.000 1.015 171 V CB -0.564 31.374 31.823 0.192 0.000 0.642 171 V HN 0.307 nan 8.190 nan 0.000 0.446 172 I N -0.327 120.239 120.570 -0.007 0.000 2.423 172 I HA -0.264 3.906 4.170 -0.000 0.000 0.254 172 I C 2.400 178.441 176.117 -0.126 0.000 1.151 172 I CA 1.564 62.812 61.300 -0.086 0.000 1.421 172 I CB -0.582 37.349 38.000 -0.114 0.000 1.079 172 I HN 0.265 nan 8.210 nan 0.000 0.431 173 K N 0.950 121.307 120.400 -0.072 0.000 2.001 173 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 173 K C 2.130 178.724 176.600 -0.010 0.000 1.048 173 K CA 1.214 57.466 56.287 -0.058 0.000 0.932 173 K CB -0.239 32.245 32.500 -0.026 0.000 0.715 173 K HN 0.226 nan 8.250 nan 0.000 0.437 174 L N 0.810 122.045 121.223 0.021 0.000 1.971 174 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 174 L C 2.404 179.364 176.870 0.149 0.000 1.072 174 L CA 1.444 56.341 54.840 0.095 0.000 0.758 174 L CB -0.873 41.205 42.059 0.031 0.000 0.889 174 L HN 0.054 nan 8.230 nan 0.000 0.433 175 V N -0.023 119.935 119.914 0.072 0.000 2.250 175 V HA -0.355 3.765 4.120 -0.000 0.000 0.250 175 V C 2.685 178.804 176.094 0.042 0.000 1.060 175 V CA 2.052 64.396 62.300 0.074 0.000 1.030 175 V CB -0.703 31.091 31.823 -0.049 0.000 0.643 175 V HN 0.452 nan 8.190 nan 0.000 0.445 176 R N -0.255 120.181 120.500 -0.106 0.000 2.073 176 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 176 R C 2.147 178.455 176.300 0.013 0.000 1.134 176 R CA 1.789 57.804 56.100 -0.141 0.000 0.952 176 R CB -0.640 29.504 30.300 -0.260 0.000 0.850 176 R HN 0.580 nan 8.270 nan 0.000 0.433 177 D N 0.471 120.891 120.400 0.033 0.000 2.133 177 D HA -0.135 4.504 4.640 -0.000 0.000 0.195 177 D C 1.950 178.240 176.300 -0.017 0.000 0.997 177 D CA 1.539 55.559 54.000 0.033 0.000 0.840 177 D CB -0.091 40.772 40.800 0.104 0.000 0.947 177 D HN 0.139 nan 8.370 nan 0.000 0.452 178 S N 0.483 116.229 115.700 0.078 0.000 2.359 178 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 178 S C 1.857 176.440 174.600 -0.028 0.000 1.035 178 S CA 0.853 59.042 58.200 -0.019 0.000 1.018 178 S CB -0.443 62.892 63.200 0.225 0.000 0.876 178 S HN 0.192 nan 8.310 nan 0.000 0.448 179 F N 2.381 122.274 119.950 -0.095 0.000 2.186 179 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 179 F C 2.920 178.670 175.800 -0.084 0.000 1.090 179 F CA 1.310 59.258 58.000 -0.087 0.000 1.307 179 F CB -1.578 37.371 39.000 -0.085 0.000 1.019 179 F HN 0.279 nan 8.300 nan 0.000 0.489 180 T N -2.677 111.935 114.554 0.096 0.000 2.643 180 T HA -0.202 4.148 4.350 -0.000 0.000 0.264 180 T C 2.209 176.893 174.700 -0.027 0.000 1.045 180 T CA 1.619 63.735 62.100 0.027 0.000 1.155 180 T CB -1.059 67.813 68.868 0.008 0.000 0.863 180 T HN 0.149 nan 8.240 nan 0.000 0.420 181 S N 2.368 118.018 115.700 -0.085 0.000 2.372 181 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 181 S C 2.660 177.197 174.600 -0.105 0.000 1.044 181 S CA 1.301 59.423 58.200 -0.129 0.000 1.050 181 S CB -1.050 61.994 63.200 -0.259 0.000 0.901 181 S HN 0.772 nan 8.310 nan 0.000 0.447 182 A N 1.238 123.980 122.820 -0.129 0.000 1.902 182 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 182 A C 2.353 179.913 177.584 -0.040 0.000 1.181 182 A CA 2.102 54.071 52.037 -0.114 0.000 0.623 182 A CB -1.363 17.495 19.000 -0.236 0.000 0.818 182 A HN 0.503 nan 8.150 nan 0.000 0.443 183 T N -0.154 114.381 114.554 -0.031 0.000 2.833 183 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 183 T C 1.799 176.515 174.700 0.028 0.000 1.054 183 T CA 1.342 63.448 62.100 0.009 0.000 1.135 183 T CB -0.194 68.690 68.868 0.027 0.000 0.869 183 T HN 0.448 nan 8.240 nan 0.000 0.466 184 E N 1.108 121.314 120.200 0.009 0.000 2.077 184 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 184 E C 2.098 178.707 176.600 0.015 0.000 0.989 184 E CA 0.942 57.347 56.400 0.008 0.000 0.800 184 E CB -0.001 29.693 29.700 -0.010 0.000 0.746 184 E HN 0.265 nan 8.360 nan 0.000 0.452 185 R N -0.399 120.109 120.500 0.013 0.000 2.362 185 R HA 0.153 4.492 4.340 -0.000 0.000 0.227 185 R C 0.103 176.426 176.300 0.039 0.000 0.905 185 R CA 0.032 56.138 56.100 0.010 0.000 1.067 185 R CB 0.086 30.375 30.300 -0.019 0.000 1.078 185 R HN 0.227 nan 8.270 nan 0.000 0.516 186 H N 0.424 119.477 119.070 -0.029 0.000 2.744 186 H HA 0.193 4.749 4.556 -0.000 0.000 0.339 186 H C 1.630 176.954 175.328 -0.006 0.000 1.004 186 H CA -0.397 55.636 56.048 -0.024 0.000 1.257 186 H CB 1.284 31.017 29.762 -0.048 0.000 1.552 186 H HN -0.046 nan 8.280 nan 0.000 0.522 187 I N 0.897 121.659 120.570 0.321 0.000 2.252 187 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 187 I C 1.270 177.491 176.117 0.174 0.000 1.102 187 I CA 1.063 62.488 61.300 0.208 0.000 1.385 187 I CB -0.196 37.905 38.000 0.168 0.000 1.064 187 I HN 0.594 nan 8.210 nan 0.000 0.414 188 Q N 1.082 121.018 119.800 0.227 0.000 2.541 188 Q HA 0.145 4.485 4.340 -0.000 0.000 0.215 188 Q C -0.212 175.709 176.000 -0.133 0.000 0.977 188 Q CA 0.281 56.080 55.803 -0.006 0.000 0.934 188 Q CB 0.439 29.148 28.738 -0.048 0.000 0.988 188 Q HN 0.417 nan 8.270 nan 0.000 0.521 189 V N -0.346 119.483 119.914 -0.141 0.000 2.588 189 V HA 0.794 4.914 4.120 -0.000 0.000 0.304 189 V C 0.260 176.345 176.094 -0.015 0.000 1.042 189 V CA -0.207 62.020 62.300 -0.123 0.000 0.877 189 V CB 1.612 33.285 31.823 -0.249 0.000 0.996 189 V HN 0.328 nan 8.190 nan 0.000 0.425 190 G N 2.821 111.633 108.800 0.020 0.000 2.336 190 G HA2 0.477 4.437 3.960 -0.000 0.000 0.286 190 G HA3 0.477 4.437 3.960 -0.000 0.000 0.286 190 G C -0.589 174.356 174.900 0.075 0.000 1.269 190 G CA 0.598 45.730 45.100 0.053 0.000 0.873 190 G HN 0.593 nan 8.290 nan 0.000 0.494 191 D N -1.866 118.586 120.400 0.087 0.000 3.927 191 D HA -0.068 4.571 4.640 -0.000 0.000 0.204 191 D C 0.820 177.214 176.300 0.157 0.000 1.093 191 D CA 3.642 57.715 54.000 0.121 0.000 2.340 191 D CB -1.315 39.562 40.800 0.128 0.000 1.185 191 D HN 1.735 nan 8.370 nan 0.000 0.443 192 G N -1.053 107.828 108.800 0.135 0.000 2.623 192 G HA2 0.571 4.531 3.960 -0.000 0.000 0.290 192 G HA3 0.571 4.531 3.960 -0.000 0.000 0.290 192 G C -2.301 172.521 174.900 -0.130 0.000 1.437 192 G CA -0.387 44.746 45.100 0.055 0.000 0.798 192 G HN 0.537 nan 8.290 nan 0.000 0.488 193 L N 0.177 121.083 121.223 -0.530 0.000 2.441 193 L HA 0.725 5.065 4.340 -0.000 0.000 0.270 193 L C -0.529 176.090 176.870 -0.418 0.000 0.973 193 L CA -0.624 53.965 54.840 -0.419 0.000 0.842 193 L CB 1.971 43.758 42.059 -0.453 0.000 1.239 193 L HN 0.654 nan 8.230 nan 0.000 0.406 194 E N 5.890 126.005 120.200 -0.142 0.000 2.145 194 E HA 0.504 4.854 4.350 -0.000 0.000 0.270 194 E C -1.412 175.161 176.600 -0.045 0.000 0.906 194 E CA -0.568 55.852 56.400 0.032 0.000 0.761 194 E CB 1.100 30.896 29.700 0.161 0.000 1.116 194 E HN 0.701 nan 8.360 nan 0.000 0.408 195 I N 4.930 125.502 120.570 0.004 0.000 2.378 195 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 195 I C -0.907 175.223 176.117 0.021 0.000 0.992 195 I CA -1.084 60.205 61.300 -0.017 0.000 1.154 195 I CB 1.228 39.220 38.000 -0.013 0.000 1.315 195 I HN 0.399 nan 8.210 nan 0.000 0.448 196 L N 7.523 128.746 121.223 0.001 0.000 2.287 196 L HA 0.498 4.838 4.340 -0.000 0.000 0.287 196 L C -0.215 176.678 176.870 0.037 0.000 1.022 196 L CA -0.069 54.784 54.840 0.021 0.000 0.814 196 L CB 1.119 43.180 42.059 0.004 0.000 1.217 196 L HN 0.416 nan 8.230 nan 0.000 0.420 197 I N 4.147 124.750 120.570 0.055 0.000 2.339 197 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 197 I C -0.505 175.660 176.117 0.081 0.000 0.994 197 I CA -0.882 60.465 61.300 0.078 0.000 1.191 197 I CB 1.629 39.676 38.000 0.079 0.000 1.343 197 I HN 0.177 nan 8.210 nan 0.000 0.458 198 V N 4.845 124.818 119.914 0.097 0.000 2.439 198 V HA 0.656 4.776 4.120 -0.000 0.000 0.282 198 V C 0.281 176.445 176.094 0.117 0.000 1.039 198 V CA -0.315 62.038 62.300 0.088 0.000 0.913 198 V CB 1.279 33.143 31.823 0.070 0.000 0.983 198 V HN 0.913 nan 8.190 nan 0.000 0.460 199 T N 0.216 114.824 114.554 0.089 0.000 2.843 199 T HA 0.411 4.761 4.350 -0.000 0.000 0.302 199 T C 0.009 174.746 174.700 0.062 0.000 1.232 199 T CA -1.001 61.151 62.100 0.087 0.000 1.009 199 T CB 1.671 70.575 68.868 0.061 0.000 1.254 199 T HN 0.745 nan 8.240 nan 0.000 0.504 200 K N 0.199 120.633 120.400 0.055 0.000 3.156 200 K HA 0.119 4.439 4.320 -0.000 0.000 0.276 200 K C -0.560 176.060 176.600 0.033 0.000 0.852 200 K CA 0.658 56.970 56.287 0.042 0.000 1.083 200 K CB -1.099 31.424 32.500 0.038 0.000 1.018 200 K HN 0.693 nan 8.250 nan 0.000 0.444 201 D N -2.394 118.026 120.400 0.034 0.000 2.912 201 D HA 0.177 4.817 4.640 -0.000 0.000 0.297 201 D C 0.248 176.565 176.300 0.029 0.000 1.636 201 D CA -0.118 53.898 54.000 0.027 0.000 0.868 201 D CB 0.249 41.061 40.800 0.020 0.000 1.484 201 D HN 0.340 nan 8.370 nan 0.000 0.423 202 G N -0.942 107.881 108.800 0.037 0.000 2.334 202 G HA2 0.315 4.275 3.960 -0.000 0.000 0.315 202 G HA3 0.315 4.275 3.960 -0.000 0.000 0.315 202 G C -1.828 173.100 174.900 0.047 0.000 1.284 202 G CA -0.475 44.648 45.100 0.040 0.000 0.985 202 G HN 0.446 nan 8.290 nan 0.000 0.504 203 V N 0.727 120.669 119.914 0.047 0.000 2.448 203 V HA 0.779 4.899 4.120 -0.000 0.000 0.295 203 V C 0.502 176.624 176.094 0.046 0.000 1.025 203 V CA -0.561 61.770 62.300 0.052 0.000 0.859 203 V CB 1.544 33.401 31.823 0.058 0.000 0.988 203 V HN 0.927 nan 8.190 nan 0.000 0.431 204 R N 3.684 124.212 120.500 0.047 0.000 2.664 204 R HA 0.596 4.936 4.340 -0.000 0.000 0.286 204 R C -0.811 175.519 176.300 0.051 0.000 0.967 204 R CA -0.742 55.384 56.100 0.044 0.000 0.933 204 R CB 1.487 31.811 30.300 0.039 0.000 1.146 204 R HN 0.604 nan 8.270 nan 0.000 0.468 205 K N 2.847 123.279 120.400 0.052 0.000 2.397 205 K HA 0.305 4.625 4.320 -0.000 0.000 0.253 205 K C -1.458 175.184 176.600 0.070 0.000 0.932 205 K CA -0.443 55.883 56.287 0.065 0.000 0.795 205 K CB 1.873 34.413 32.500 0.068 0.000 1.159 205 K HN 0.737 nan 8.250 nan 0.000 0.424 206 E N 2.612 122.872 120.200 0.100 0.000 2.314 206 E HA 0.331 4.681 4.350 -0.000 0.000 0.272 206 E C -1.622 175.052 176.600 0.124 0.000 0.884 206 E CA -0.750 55.699 56.400 0.081 0.000 0.753 206 E CB 2.234 32.034 29.700 0.166 0.000 1.213 206 E HN 0.369 nan 8.360 nan 0.000 0.432 207 F N 2.284 122.097 119.950 -0.228 0.000 2.546 207 F HA 0.594 5.121 4.527 -0.000 0.000 0.320 207 F C -1.668 173.846 175.800 -0.476 0.000 1.076 207 F CA -0.492 57.421 58.000 -0.145 0.000 0.928 207 F CB 1.200 40.159 39.000 -0.069 0.000 1.189 207 F HN 0.417 nan 8.300 nan 0.000 0.465 208 Y N 2.844 122.684 120.300 -0.767 0.000 2.396 208 Y HA 0.268 4.818 4.550 -0.000 0.000 0.332 208 Y C -0.508 175.006 175.900 -0.643 0.000 1.034 208 Y CA -1.088 56.768 58.100 -0.406 0.000 1.057 208 Y CB 1.576 39.880 38.460 -0.261 0.000 1.220 208 Y HN 0.469 nan 8.280 nan 0.000 0.440 209 E N 3.872 124.046 120.200 -0.043 0.000 2.360 209 E HA 0.303 4.653 4.350 -0.000 0.000 0.269 209 E C -0.569 176.053 176.600 0.035 0.000 1.022 209 E CA -0.068 56.377 56.400 0.075 0.000 0.887 209 E CB 1.128 30.974 29.700 0.243 0.000 0.990 209 E HN 0.554 nan 8.360 nan 0.000 0.426 210 L N 2.107 123.353 121.223 0.038 0.000 2.578 210 L HA 0.401 4.741 4.340 -0.000 0.000 0.259 210 L C 0.523 177.435 176.870 0.070 0.000 1.082 210 L CA -0.889 53.980 54.840 0.048 0.000 0.843 210 L CB 0.525 42.615 42.059 0.052 0.000 1.535 210 L HN 0.262 nan 8.230 nan 0.000 0.510 211 K N 0.284 120.720 120.400 0.061 0.000 2.205 211 K HA 0.257 4.576 4.320 -0.000 0.000 0.279 211 K C -0.239 176.399 176.600 0.064 0.000 1.027 211 K CA -0.289 56.033 56.287 0.059 0.000 0.932 211 K CB 0.871 33.399 32.500 0.047 0.000 1.032 211 K HN 0.356 nan 8.250 nan 0.000 0.466 212 R N 2.475 123.014 120.500 0.065 0.000 4.031 212 R HA 0.000 4.340 4.340 -0.000 0.000 0.269 212 R C -0.156 176.179 176.300 0.057 0.000 1.668 212 R CA -0.368 55.771 56.100 0.066 0.000 1.432 212 R CB -0.693 29.648 30.300 0.067 0.000 1.374 212 R HN 0.699 nan 8.270 nan 0.000 0.681 213 D N 0.000 120.433 120.400 0.054 0.000 6.856 213 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 213 D CA 0.000 54.030 54.000 0.050 0.000 0.868 213 D CB 0.000 40.829 40.800 0.048 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683