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 2cff_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVVPAIDLF RGKVARMIKG RKENTIFYEK DPVELVEKLI EEGFTLIHVV DATA SEQUENCE DLSNAIENSG ENLPVLEKLS EFAEHIQIGG GIRSLDYAEK LRKLGYRRQI DATA SEQUENCE VSSKVLEDPS FLKSLREIDV EPVFSLVTRG GRVAFKGWLA EEEIDPVSLL DATA SEQUENCE KRLKEYGLEE IVHTEIEKDG TLQEHDFSLT KKIAIEAEVK VLAAGGISSE DATA SEQUENCE NSLKTAQKVH TETNGLLKGV IVGRAFLEGI LTVEVMKRYA R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.156 176.300 -0.241 0.000 1.140 1 M CA 0.000 54.883 55.300 -0.694 0.000 0.988 1 M CB 0.000 32.120 32.600 -0.800 0.000 1.302 2 L N 3.787 124.928 121.223 -0.135 0.000 2.292 2 L HA 0.564 4.903 4.340 -0.002 0.000 0.284 2 L C -0.686 176.177 176.870 -0.011 0.000 1.065 2 L CA -0.857 53.959 54.840 -0.040 0.000 0.806 2 L CB 1.549 43.612 42.059 0.006 0.000 1.175 2 L HN 0.431 nan 8.230 nan 0.000 0.431 3 V N 4.765 124.707 119.914 0.047 0.000 2.311 3 V HA 0.224 4.343 4.120 -0.002 0.000 0.275 3 V C 0.024 176.211 176.094 0.155 0.000 1.022 3 V CA -0.551 61.808 62.300 0.099 0.000 0.830 3 V CB 1.554 33.474 31.823 0.161 0.000 1.012 3 V HN 0.412 nan 8.190 nan 0.000 0.452 4 V N 8.042 127.972 119.914 0.028 0.000 2.294 4 V HA 0.317 4.436 4.120 -0.002 0.000 0.272 4 V C -2.267 173.731 176.094 -0.161 0.000 1.027 4 V CA -2.005 60.285 62.300 -0.017 0.000 0.823 4 V CB 1.311 33.135 31.823 0.002 0.000 1.030 4 V HN 0.672 nan 8.190 nan 0.000 0.457 5 P HA 0.274 nan 4.420 nan 0.000 0.268 5 P C -0.529 176.648 177.300 -0.205 0.000 1.205 5 P CA 0.182 62.911 63.100 -0.617 0.000 0.771 5 P CB 0.738 31.688 31.700 -1.251 0.000 0.858 6 A N 3.684 126.501 122.820 -0.005 0.000 2.318 6 A HA 0.682 5.000 4.320 -0.002 0.000 0.317 6 A C -0.686 177.017 177.584 0.197 0.000 1.159 6 A CA -0.579 51.547 52.037 0.148 0.000 0.799 6 A CB 0.209 19.293 19.000 0.139 0.000 1.194 6 A HN 0.440 nan 8.150 nan 0.000 0.479 7 I N 2.084 122.742 120.570 0.146 0.000 2.436 7 I HA 0.308 4.477 4.170 -0.002 0.000 0.289 7 I C -1.051 175.114 176.117 0.079 0.000 1.010 7 I CA -0.353 61.007 61.300 0.099 0.000 1.098 7 I CB 2.160 40.216 38.000 0.093 0.000 1.266 7 I HN 0.504 nan 8.210 nan 0.000 0.434 8 D N 6.573 127.018 120.400 0.075 0.000 2.177 8 D HA 0.575 5.214 4.640 -0.002 0.000 0.247 8 D C -0.687 175.685 176.300 0.120 0.000 1.063 8 D CA -0.054 53.995 54.000 0.083 0.000 0.867 8 D CB 1.669 42.515 40.800 0.075 0.000 1.168 8 D HN 0.258 nan 8.370 nan 0.000 0.445 9 L N 2.704 124.004 121.223 0.129 0.000 2.305 9 L HA 0.515 4.854 4.340 -0.002 0.000 0.284 9 L C -1.012 176.024 176.870 0.277 0.000 1.013 9 L CA -0.905 54.039 54.840 0.173 0.000 0.819 9 L CB 0.942 43.071 42.059 0.117 0.000 1.227 9 L HN 0.239 nan 8.230 nan 0.000 0.417 10 F N 3.305 123.342 119.950 0.146 0.000 2.557 10 F HA 0.476 5.002 4.527 -0.002 0.000 0.316 10 F C 0.446 176.383 175.800 0.228 0.000 1.141 10 F CA -1.014 57.088 58.000 0.170 0.000 0.922 10 F CB 1.271 40.366 39.000 0.159 0.000 1.194 10 F HN 0.449 nan 8.300 nan 0.000 0.443 11 R N 4.081 124.306 120.500 -0.458 0.000 3.416 11 R HA -0.174 4.165 4.340 -0.002 0.000 0.263 11 R C 1.029 177.217 176.300 -0.187 0.000 1.053 11 R CA 1.067 56.913 56.100 -0.424 0.000 0.705 11 R CB -1.604 28.323 30.300 -0.623 0.000 1.124 11 R HN 1.567 nan 8.270 nan 0.000 0.444 12 G N -1.269 107.486 108.800 -0.074 0.000 2.284 12 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.247 12 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.247 12 G C 0.195 175.109 174.900 0.023 0.000 1.012 12 G CA 0.857 45.941 45.100 -0.026 0.000 0.618 12 G HN 0.396 nan 8.290 nan 0.000 0.521 13 K N -0.194 120.242 120.400 0.060 0.000 2.258 13 K HA 0.688 5.007 4.320 -0.002 0.000 0.236 13 K C 0.099 176.840 176.600 0.235 0.000 1.008 13 K CA -0.897 55.463 56.287 0.122 0.000 0.869 13 K CB 2.495 35.037 32.500 0.070 0.000 1.171 13 K HN 0.029 nan 8.250 nan 0.000 0.447 14 V N 1.889 121.940 119.914 0.228 0.000 2.479 14 V HA 0.286 4.405 4.120 -0.002 0.000 0.281 14 V C -0.114 176.207 176.094 0.377 0.000 1.031 14 V CA 0.067 62.508 62.300 0.236 0.000 1.038 14 V CB 0.319 32.233 31.823 0.151 0.000 0.981 14 V HN 0.839 nan 8.190 nan 0.000 0.478 15 A N 6.399 129.400 122.820 0.302 0.000 2.469 15 A HA 0.908 5.227 4.320 -0.002 0.000 0.299 15 A C -0.455 177.226 177.584 0.162 0.000 1.098 15 A CA -0.930 51.242 52.037 0.226 0.000 0.737 15 A CB 1.760 20.868 19.000 0.179 0.000 1.312 15 A HN 0.721 nan 8.150 nan 0.000 0.414 16 R N 0.468 121.022 120.500 0.090 0.000 2.621 16 R HA 0.616 4.955 4.340 -0.002 0.000 0.292 16 R C -1.342 174.902 176.300 -0.093 0.000 0.969 16 R CA -0.469 55.659 56.100 0.047 0.000 0.887 16 R CB 2.126 32.520 30.300 0.158 0.000 1.180 16 R HN 0.792 nan 8.270 nan 0.000 0.450 17 M N 3.776 123.313 119.600 -0.104 0.000 2.114 17 M HA 0.330 4.809 4.480 -0.002 0.000 0.332 17 M C -0.657 175.585 176.300 -0.096 0.000 1.014 17 M CA -0.923 54.290 55.300 -0.146 0.000 0.956 17 M CB 1.636 34.122 32.600 -0.190 0.000 1.551 17 M HN 0.361 nan 8.290 nan 0.000 0.427 18 I N 5.296 125.812 120.570 -0.091 0.000 2.664 18 I HA -0.072 4.097 4.170 -0.002 0.000 0.284 18 I C 0.560 176.639 176.117 -0.063 0.000 1.154 18 I CA 0.783 62.044 61.300 -0.065 0.000 1.402 18 I CB -0.262 37.702 38.000 -0.060 0.000 1.395 18 I HN 0.667 nan 8.210 nan 0.000 0.545 19 K N 4.843 125.210 120.400 -0.055 0.000 3.035 19 K HA -0.250 4.068 4.320 -0.002 0.000 0.262 19 K C 1.077 177.640 176.600 -0.062 0.000 1.024 19 K CA 0.514 56.768 56.287 -0.055 0.000 0.748 19 K CB -2.061 30.409 32.500 -0.050 0.000 1.247 19 K HN 1.167 nan 8.250 nan 0.000 0.482 20 G N 0.088 108.845 108.800 -0.071 0.000 2.189 20 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.267 20 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.267 20 G C -0.043 174.797 174.900 -0.099 0.000 0.975 20 G CA 0.460 45.510 45.100 -0.083 0.000 0.644 20 G HN 0.264 nan 8.290 nan 0.000 0.537 21 R N 0.650 121.093 120.500 -0.096 0.000 2.248 21 R HA 0.263 4.602 4.340 -0.002 0.000 0.328 21 R C 1.488 177.711 176.300 -0.129 0.000 1.067 21 R CA -0.259 55.783 56.100 -0.096 0.000 0.924 21 R CB 1.214 31.469 30.300 -0.074 0.000 1.013 21 R HN 0.279 nan 8.270 nan 0.000 0.454 22 K N 2.616 122.933 120.400 -0.138 0.000 2.020 22 K HA -0.182 4.136 4.320 -0.002 0.000 0.212 22 K C 0.491 176.995 176.600 -0.159 0.000 1.050 22 K CA 1.584 57.759 56.287 -0.186 0.000 0.929 22 K CB 0.407 32.817 32.500 -0.150 0.000 0.714 22 K HN 0.461 nan 8.250 nan 0.000 0.443 23 E N 0.723 120.867 120.200 -0.093 0.000 2.437 23 E HA 0.003 4.352 4.350 -0.002 0.000 0.189 23 E C 0.088 176.645 176.600 -0.071 0.000 1.054 23 E CA -0.017 56.346 56.400 -0.062 0.000 0.874 23 E CB 0.091 29.777 29.700 -0.024 0.000 1.011 23 E HN 0.231 nan 8.360 nan 0.000 0.474 24 N N 1.263 119.906 118.700 -0.095 0.000 2.466 24 N HA 0.016 4.755 4.740 -0.002 0.000 0.251 24 N C -0.462 174.961 175.510 -0.146 0.000 1.164 24 N CA 0.235 53.225 53.050 -0.100 0.000 0.888 24 N CB 0.436 38.871 38.487 -0.087 0.000 1.177 24 N HN -0.096 nan 8.380 nan 0.000 0.498 25 T N 1.561 116.005 114.554 -0.182 0.000 2.817 25 T HA 0.447 4.796 4.350 -0.002 0.000 0.293 25 T C 0.591 175.074 174.700 -0.362 0.000 0.964 25 T CA -0.330 61.589 62.100 -0.302 0.000 1.085 25 T CB 0.612 69.272 68.868 -0.346 0.000 0.921 25 T HN 0.196 nan 8.240 nan 0.000 0.502 26 I N 0.110 120.421 120.570 -0.430 0.000 2.608 26 I HA 0.740 4.909 4.170 -0.002 0.000 0.295 26 I C -1.402 174.383 176.117 -0.554 0.000 1.049 26 I CA -1.193 59.850 61.300 -0.427 0.000 1.063 26 I CB 1.763 39.576 38.000 -0.311 0.000 1.248 26 I HN 0.339 nan 8.210 nan 0.000 0.424 27 F N 4.033 123.903 119.950 -0.133 0.000 2.469 27 F HA 0.562 5.088 4.527 -0.002 0.000 0.332 27 F C -0.553 175.118 175.800 -0.216 0.000 1.103 27 F CA -0.561 57.398 58.000 -0.068 0.000 0.979 27 F CB 1.434 40.435 39.000 0.001 0.000 1.137 27 F HN 0.335 nan 8.300 nan 0.000 0.463 28 Y N 0.607 121.013 120.300 0.176 0.000 2.334 28 Y HA 0.236 4.786 4.550 -0.001 0.000 0.328 28 Y C 0.529 176.472 175.900 0.073 0.000 1.130 28 Y CA -0.858 57.286 58.100 0.074 0.000 1.163 28 Y CB 1.064 39.528 38.460 0.006 0.000 1.207 28 Y HN 0.525 nan 8.280 nan 0.000 0.471 29 E N 4.683 124.983 120.200 0.166 0.000 1.802 29 E HA 0.127 4.476 4.350 -0.002 0.000 0.265 29 E C -1.045 175.610 176.600 0.092 0.000 1.168 29 E CA -0.190 56.270 56.400 0.100 0.000 1.033 29 E CB -0.232 29.501 29.700 0.055 0.000 1.095 29 E HN 0.434 nan 8.360 nan 0.000 0.436 30 K N 2.255 122.710 120.400 0.091 0.000 2.502 30 K HA 0.184 4.503 4.320 -0.002 0.000 0.257 30 K C -0.982 175.645 176.600 0.044 0.000 0.938 30 K CA -0.905 55.409 56.287 0.044 0.000 0.819 30 K CB 1.663 34.162 32.500 -0.001 0.000 1.333 30 K HN 0.270 nan 8.250 nan 0.000 0.434 31 D N 3.871 124.289 120.400 0.031 0.000 2.352 31 D HA 0.108 4.747 4.640 -0.002 0.000 0.245 31 D C -1.410 174.915 176.300 0.042 0.000 1.224 31 D CA -2.028 51.994 54.000 0.037 0.000 0.879 31 D CB 1.106 41.926 40.800 0.033 0.000 1.057 31 D HN 0.075 nan 8.370 nan 0.000 0.491 32 P HA -0.155 nan 4.420 nan 0.000 0.219 32 P C 1.399 178.740 177.300 0.069 0.000 1.146 32 P CA 0.574 63.711 63.100 0.062 0.000 0.808 32 P CB 0.405 32.151 31.700 0.077 0.000 0.779 33 V N 0.105 120.066 119.914 0.079 0.000 2.649 33 V HA -0.098 4.021 4.120 -0.002 0.000 0.248 33 V C 2.419 178.560 176.094 0.078 0.000 1.054 33 V CA 1.507 63.875 62.300 0.113 0.000 1.073 33 V CB -1.104 30.794 31.823 0.125 0.000 0.699 33 V HN 0.121 nan 8.190 nan 0.000 0.463 34 E N 0.109 120.337 120.200 0.045 0.000 2.086 34 E HA -0.028 4.321 4.350 -0.002 0.000 0.190 34 E C 2.237 178.825 176.600 -0.019 0.000 0.975 34 E CA 0.588 56.998 56.400 0.016 0.000 0.813 34 E CB -0.037 29.676 29.700 0.022 0.000 0.768 34 E HN 0.419 nan 8.360 nan 0.000 0.457 35 L N 1.012 122.234 121.223 -0.002 0.000 2.012 35 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 35 L C 2.375 179.227 176.870 -0.029 0.000 1.073 35 L CA 1.139 55.982 54.840 0.005 0.000 0.748 35 L CB -0.159 41.914 42.059 0.023 0.000 0.891 35 L HN 0.076 nan 8.230 nan 0.000 0.431 36 V N -0.164 119.719 119.914 -0.051 0.000 2.343 36 V HA -0.325 3.793 4.120 -0.002 0.000 0.247 36 V C 2.412 178.277 176.094 -0.382 0.000 1.051 36 V CA 2.109 64.323 62.300 -0.144 0.000 1.036 36 V CB -0.481 31.311 31.823 -0.052 0.000 0.654 36 V HN 0.525 nan 8.190 nan 0.000 0.451 37 E N 0.044 119.984 120.200 -0.433 0.000 2.058 37 E HA -0.313 4.036 4.350 -0.002 0.000 0.194 37 E C 2.227 178.638 176.600 -0.314 0.000 0.997 37 E CA 1.662 57.709 56.400 -0.588 0.000 0.801 37 E CB -0.047 29.482 29.700 -0.285 0.000 0.746 37 E HN 0.413 nan 8.360 nan 0.000 0.450 38 K N 0.501 120.804 120.400 -0.160 0.000 2.032 38 K HA -0.132 4.187 4.320 -0.002 0.000 0.209 38 K C 2.066 178.628 176.600 -0.062 0.000 1.048 38 K CA 1.294 57.536 56.287 -0.075 0.000 0.927 38 K CB -0.351 32.135 32.500 -0.023 0.000 0.712 38 K HN 0.147 nan 8.250 nan 0.000 0.441 39 L N 0.240 121.409 121.223 -0.091 0.000 2.079 39 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 39 L C 2.105 178.974 176.870 -0.002 0.000 1.081 39 L CA 0.581 55.374 54.840 -0.079 0.000 0.752 39 L CB -0.464 41.460 42.059 -0.225 0.000 0.896 39 L HN 0.197 nan 8.230 nan 0.000 0.433 40 I N 0.092 120.553 120.570 -0.180 0.000 2.113 40 I HA -0.277 3.892 4.170 -0.002 0.000 0.238 40 I C 2.495 178.533 176.117 -0.131 0.000 1.070 40 I CA 1.601 62.748 61.300 -0.256 0.000 1.332 40 I CB -1.079 36.593 38.000 -0.548 0.000 1.044 40 I HN 0.319 nan 8.210 nan 0.000 0.402 41 E N 0.316 120.444 120.200 -0.120 0.000 2.160 41 E HA -0.209 4.139 4.350 -0.002 0.000 0.195 41 E C 1.841 178.436 176.600 -0.008 0.000 0.991 41 E CA 0.793 57.161 56.400 -0.053 0.000 0.810 41 E CB 0.071 29.744 29.700 -0.045 0.000 0.742 41 E HN 0.412 nan 8.360 nan 0.000 0.466 42 E N -0.807 119.415 120.200 0.037 0.000 2.347 42 E HA -0.059 4.290 4.350 -0.002 0.000 0.196 42 E C 1.160 177.773 176.600 0.022 0.000 1.008 42 E CA 0.883 57.330 56.400 0.078 0.000 0.852 42 E CB 0.527 30.338 29.700 0.186 0.000 0.783 42 E HN 0.379 nan 8.360 nan 0.000 0.505 43 G N 0.810 109.620 108.800 0.017 0.000 2.145 43 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.145 43 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.145 43 G C -0.297 174.510 174.900 -0.156 0.000 1.017 43 G CA -0.590 44.462 45.100 -0.081 0.000 0.682 43 G HN 0.099 nan 8.290 nan 0.000 0.504 44 F N 1.675 121.602 119.950 -0.038 0.000 2.420 44 F HA 0.472 4.998 4.527 -0.002 0.000 0.352 44 F C 1.926 177.780 175.800 0.091 0.000 1.108 44 F CA 0.619 58.610 58.000 -0.016 0.000 1.162 44 F CB 1.752 40.707 39.000 -0.076 0.000 1.118 44 F HN 0.113 nan 8.300 nan 0.000 0.510 45 T N 0.451 115.160 114.554 0.259 0.000 3.044 45 T HA 0.184 4.533 4.350 -0.002 0.000 0.255 45 T C 0.081 174.933 174.700 0.253 0.000 1.073 45 T CA 0.267 62.540 62.100 0.289 0.000 1.125 45 T CB 0.102 69.020 68.868 0.084 0.000 0.908 45 T HN 0.275 nan 8.240 nan 0.000 0.480 46 L N 0.738 122.087 121.223 0.210 0.000 2.386 46 L HA 0.740 5.079 4.340 -0.002 0.000 0.271 46 L C -1.661 175.294 176.870 0.142 0.000 0.993 46 L CA -1.437 53.499 54.840 0.160 0.000 0.819 46 L CB 1.965 44.092 42.059 0.113 0.000 1.294 46 L HN 0.226 nan 8.230 nan 0.000 0.414 47 I N 3.650 124.298 120.570 0.129 0.000 2.607 47 I HA 0.286 4.454 4.170 -0.002 0.000 0.290 47 I C -1.072 175.125 176.117 0.133 0.000 1.129 47 I CA -0.670 60.679 61.300 0.082 0.000 1.042 47 I CB 1.989 40.020 38.000 0.052 0.000 1.242 47 I HN 0.546 nan 8.210 nan 0.000 0.421 48 H N 6.264 125.340 119.070 0.009 0.000 2.640 48 H HA 0.497 5.052 4.556 -0.002 0.000 0.297 48 H C -1.499 173.847 175.328 0.029 0.000 1.073 48 H CA -0.400 55.661 56.048 0.020 0.000 1.305 48 H CB 1.272 31.035 29.762 0.001 0.000 1.404 48 H HN 0.279 nan 8.280 nan 0.000 0.459 49 V N 6.873 126.686 119.914 -0.169 0.000 2.378 49 V HA 0.167 4.286 4.120 -0.002 0.000 0.288 49 V C -0.058 175.899 176.094 -0.228 0.000 1.016 49 V CA -0.785 61.444 62.300 -0.119 0.000 0.840 49 V CB 1.529 33.336 31.823 -0.025 0.000 0.994 49 V HN 0.451 nan 8.190 nan 0.000 0.431 50 V N 3.572 123.397 119.914 -0.148 0.000 2.370 50 V HA 0.344 4.463 4.120 -0.002 0.000 0.283 50 V C 0.036 176.116 176.094 -0.023 0.000 1.023 50 V CA -0.520 61.711 62.300 -0.116 0.000 0.857 50 V CB 1.809 33.602 31.823 -0.051 0.000 0.985 50 V HN 0.879 nan 8.190 nan 0.000 0.443 51 D N 4.587 124.979 120.400 -0.013 0.000 2.402 51 D HA 0.182 4.820 4.640 -0.002 0.000 0.235 51 D C 0.930 177.273 176.300 0.072 0.000 1.226 51 D CA -0.009 54.017 54.000 0.043 0.000 0.918 51 D CB 1.032 41.861 40.800 0.049 0.000 1.043 51 D HN 0.500 nan 8.370 nan 0.000 0.506 52 L N 2.222 123.517 121.223 0.121 0.000 2.376 52 L HA -0.095 4.243 4.340 -0.002 0.000 0.219 52 L C 2.120 179.118 176.870 0.212 0.000 1.133 52 L CA 0.380 55.287 54.840 0.111 0.000 0.816 52 L CB -0.025 42.072 42.059 0.063 0.000 0.933 52 L HN 0.251 nan 8.230 nan 0.000 0.449 53 S N -0.527 115.352 115.700 0.298 0.000 2.425 53 S HA -0.073 4.396 4.470 -0.002 0.000 0.225 53 S C 1.660 176.335 174.600 0.126 0.000 1.024 53 S CA 0.684 59.062 58.200 0.297 0.000 0.951 53 S CB -0.089 63.224 63.200 0.188 0.000 0.796 53 S HN 0.400 nan 8.310 nan 0.000 0.498 54 N N 1.938 120.676 118.700 0.063 0.000 2.207 54 N HA 0.114 4.853 4.740 -0.002 0.000 0.182 54 N C 1.708 177.200 175.510 -0.030 0.000 1.020 54 N CA 1.221 54.258 53.050 -0.022 0.000 0.858 54 N CB -0.407 38.034 38.487 -0.076 0.000 0.991 54 N HN 0.316 nan 8.380 nan 0.000 0.427 55 A N 0.411 123.227 122.820 -0.008 0.000 1.902 55 A HA -0.070 4.249 4.320 -0.002 0.000 0.217 55 A C 1.934 179.502 177.584 -0.027 0.000 1.181 55 A CA 1.114 53.137 52.037 -0.024 0.000 0.623 55 A CB -0.407 18.580 19.000 -0.023 0.000 0.818 55 A HN 0.280 nan 8.150 nan 0.000 0.443 56 I N -1.385 119.176 120.570 -0.015 0.000 3.081 56 I HA 0.035 4.203 4.170 -0.002 0.000 0.274 56 I C 1.849 177.971 176.117 0.007 0.000 1.178 56 I CA 0.881 62.165 61.300 -0.028 0.000 1.460 56 I CB -0.733 37.214 38.000 -0.088 0.000 1.137 56 I HN 0.329 nan 8.210 nan 0.000 0.443 57 E N 0.077 120.304 120.200 0.046 0.000 2.399 57 E HA 0.012 4.360 4.350 -0.002 0.000 0.205 57 E C 0.127 176.740 176.600 0.021 0.000 0.906 57 E CA -0.039 56.400 56.400 0.065 0.000 0.998 57 E CB 0.266 30.055 29.700 0.147 0.000 1.002 57 E HN 0.269 nan 8.360 nan 0.000 0.501 58 N N 0.827 119.522 118.700 -0.008 0.000 2.776 58 N HA -0.157 4.582 4.740 -0.002 0.000 0.250 58 N C -0.751 174.736 175.510 -0.039 0.000 1.112 58 N CA 0.889 53.910 53.050 -0.049 0.000 0.733 58 N CB -0.930 37.529 38.487 -0.048 0.000 1.097 58 N HN 0.076 nan 8.380 nan 0.000 0.558 59 S N -1.967 113.729 115.700 -0.007 0.000 2.687 59 S HA 0.709 5.178 4.470 -0.002 0.000 0.283 59 S C 1.259 175.858 174.600 -0.001 0.000 1.170 59 S CA 0.099 58.301 58.200 0.004 0.000 1.008 59 S CB 1.419 64.638 63.200 0.032 0.000 1.026 59 S HN 0.403 nan 8.310 nan 0.000 0.541 60 G N 1.081 109.886 108.800 0.010 0.000 3.324 60 G HA2 0.172 4.130 3.960 -0.002 0.000 0.251 60 G HA3 0.172 4.130 3.960 -0.002 0.000 0.251 60 G C 0.817 175.739 174.900 0.037 0.000 1.072 60 G CA -0.245 44.877 45.100 0.036 0.000 0.787 60 G HN 0.773 nan 8.290 nan 0.000 0.537 61 E N 1.338 121.546 120.200 0.012 0.000 2.187 61 E HA -0.158 4.191 4.350 -0.002 0.000 0.199 61 E C 1.398 178.004 176.600 0.009 0.000 1.004 61 E CA 0.829 57.224 56.400 -0.008 0.000 0.813 61 E CB 0.084 29.750 29.700 -0.057 0.000 0.736 61 E HN 0.328 nan 8.360 nan 0.000 0.468 62 N N 0.419 119.140 118.700 0.035 0.000 2.412 62 N HA 0.014 4.752 4.740 -0.002 0.000 0.184 62 N C 1.838 177.385 175.510 0.062 0.000 1.101 62 N CA 0.103 53.182 53.050 0.049 0.000 0.881 62 N CB 0.097 38.624 38.487 0.067 0.000 0.969 62 N HN 0.174 nan 8.380 nan 0.000 0.459 63 L N 1.407 122.674 121.223 0.073 0.000 1.990 63 L HA -0.152 4.187 4.340 -0.002 0.000 0.213 63 L C -0.540 176.372 176.870 0.069 0.000 1.072 63 L CA 1.810 56.700 54.840 0.083 0.000 0.755 63 L CB -1.385 40.735 42.059 0.102 0.000 0.889 63 L HN 0.066 nan 8.230 nan 0.000 0.432 64 P HA -0.206 nan 4.420 nan 0.000 0.217 64 P C 1.804 179.138 177.300 0.056 0.000 1.158 64 P CA 1.656 64.784 63.100 0.045 0.000 0.887 64 P CB -0.074 31.644 31.700 0.029 0.000 0.792 65 V N -1.001 118.949 119.914 0.060 0.000 2.407 65 V HA -0.225 3.894 4.120 -0.002 0.000 0.248 65 V C 2.436 178.596 176.094 0.109 0.000 1.055 65 V CA 1.684 64.030 62.300 0.077 0.000 1.049 65 V CB -1.471 30.395 31.823 0.072 0.000 0.662 65 V HN 0.068 nan 8.190 nan 0.000 0.455 66 L N -0.345 120.944 121.223 0.111 0.000 2.093 66 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 66 L C 2.521 179.527 176.870 0.228 0.000 1.085 66 L CA 1.437 56.384 54.840 0.178 0.000 0.755 66 L CB -0.745 41.356 42.059 0.070 0.000 0.904 66 L HN 0.303 nan 8.230 nan 0.000 0.435 67 E N 0.661 120.942 120.200 0.135 0.000 2.118 67 E HA -0.239 4.110 4.350 -0.002 0.000 0.195 67 E C 2.107 178.741 176.600 0.057 0.000 0.992 67 E CA 1.424 57.877 56.400 0.088 0.000 0.804 67 E CB 0.073 29.805 29.700 0.055 0.000 0.741 67 E HN 0.483 nan 8.360 nan 0.000 0.458 68 K N 0.066 120.508 120.400 0.070 0.000 2.166 68 K HA 0.050 4.369 4.320 -0.002 0.000 0.201 68 K C 2.041 178.691 176.600 0.083 0.000 1.052 68 K CA 0.380 56.698 56.287 0.052 0.000 0.969 68 K CB 0.063 32.599 32.500 0.060 0.000 0.761 68 K HN 0.046 nan 8.250 nan 0.000 0.459 69 L N 2.000 123.320 121.223 0.162 0.000 2.349 69 L HA -0.163 4.176 4.340 -0.002 0.000 0.220 69 L C 2.321 179.287 176.870 0.160 0.000 1.130 69 L CA 1.091 56.079 54.840 0.248 0.000 0.791 69 L CB -0.634 41.606 42.059 0.303 0.000 0.918 69 L HN 0.286 nan 8.230 nan 0.000 0.444 70 S N -1.234 114.486 115.700 0.034 0.000 2.547 70 S HA -0.161 4.308 4.470 -0.002 0.000 0.235 70 S C 1.564 176.000 174.600 -0.274 0.000 0.980 70 S CA 0.640 58.704 58.200 -0.227 0.000 0.941 70 S CB -0.211 62.880 63.200 -0.182 0.000 0.763 70 S HN 0.475 nan 8.310 nan 0.000 0.532 71 E N 0.141 120.145 120.200 -0.328 0.000 2.160 71 E HA -0.075 4.274 4.350 -0.002 0.000 0.195 71 E C -0.084 176.094 176.600 -0.703 0.000 0.991 71 E CA 1.064 57.087 56.400 -0.627 0.000 0.810 71 E CB -0.098 28.982 29.700 -1.033 0.000 0.742 71 E HN 0.825 nan 8.360 nan 0.000 0.466 72 F N -1.360 118.571 119.950 -0.031 0.000 2.881 72 F HA 0.373 4.899 4.527 -0.002 0.000 0.343 72 F C 1.198 177.022 175.800 0.039 0.000 1.233 72 F CA -0.438 57.574 58.000 0.019 0.000 1.262 72 F CB 0.561 39.566 39.000 0.007 0.000 0.980 72 F HN -0.064 nan 8.300 nan 0.000 0.506 73 A N 0.296 123.105 122.820 -0.020 0.000 1.898 73 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 73 A C 2.020 179.612 177.584 0.014 0.000 1.181 73 A CA 1.596 53.535 52.037 -0.163 0.000 0.620 73 A CB -0.438 18.201 19.000 -0.602 0.000 0.819 73 A HN 0.401 nan 8.150 nan 0.000 0.442 74 E N -0.850 119.361 120.200 0.018 0.000 2.492 74 E HA -0.204 4.145 4.350 -0.002 0.000 0.204 74 E C 1.305 177.867 176.600 -0.063 0.000 1.073 74 E CA 1.192 57.585 56.400 -0.011 0.000 0.887 74 E CB -0.284 29.398 29.700 -0.029 0.000 0.813 74 E HN 0.766 nan 8.360 nan 0.000 0.562 75 H N -1.631 117.493 119.070 0.089 0.000 3.205 75 H HA 0.265 4.819 4.556 -0.002 0.000 0.252 75 H C -0.008 175.392 175.328 0.120 0.000 1.015 75 H CA -0.031 56.081 56.048 0.107 0.000 1.192 75 H CB 0.785 30.624 29.762 0.129 0.000 1.474 75 H HN 0.101 nan 8.280 nan 0.000 0.484 76 I N 2.734 123.461 120.570 0.262 0.000 2.392 76 I HA 0.098 4.267 4.170 -0.002 0.000 0.295 76 I C 0.315 176.565 176.117 0.222 0.000 0.985 76 I CA -0.430 61.021 61.300 0.250 0.000 1.221 76 I CB 1.732 39.941 38.000 0.348 0.000 1.366 76 I HN 0.066 nan 8.210 nan 0.000 0.467 77 Q N 6.780 126.674 119.800 0.156 0.000 2.307 77 Q HA 0.584 4.922 4.340 -0.002 0.000 0.262 77 Q C -1.514 174.484 176.000 -0.003 0.000 0.961 77 Q CA -0.696 55.174 55.803 0.111 0.000 0.882 77 Q CB 2.432 31.246 28.738 0.128 0.000 1.264 77 Q HN 0.626 nan 8.270 nan 0.000 0.446 78 I N 2.628 123.176 120.570 -0.036 0.000 2.493 78 I HA 0.767 4.936 4.170 -0.002 0.000 0.298 78 I C -0.457 175.577 176.117 -0.139 0.000 0.998 78 I CA -0.200 60.999 61.300 -0.169 0.000 1.137 78 I CB 1.956 39.734 38.000 -0.371 0.000 1.310 78 I HN 0.837 nan 8.210 nan 0.000 0.445 79 G N 3.420 112.114 108.800 -0.176 0.000 2.949 79 G HA2 0.651 4.610 3.960 -0.002 0.000 0.285 79 G HA3 0.651 4.610 3.960 -0.002 0.000 0.285 79 G C -0.579 174.291 174.900 -0.050 0.000 1.395 79 G CA -0.629 44.413 45.100 -0.096 0.000 0.901 79 G HN 1.299 nan 8.290 nan 0.000 0.519 80 G N -1.916 106.876 108.800 -0.013 0.000 3.439 80 G HA2 0.449 4.408 3.960 -0.002 0.000 0.684 80 G HA3 0.449 4.408 3.960 -0.002 0.000 0.684 80 G C 1.184 176.098 174.900 0.022 0.000 1.005 80 G CA 0.841 45.942 45.100 0.001 0.000 0.837 80 G HN 2.623 nan 8.290 nan 0.000 0.470 81 G N 0.744 109.538 108.800 -0.011 0.000 2.184 81 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.264 81 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.264 81 G C 0.727 175.593 174.900 -0.057 0.000 0.975 81 G CA 0.623 45.679 45.100 -0.072 0.000 0.642 81 G HN 1.810 nan 8.290 nan 0.000 0.536 82 I N 1.096 121.725 120.570 0.099 0.000 2.455 82 I HA 0.190 4.358 4.170 -0.002 0.000 0.303 82 I C 1.611 177.821 176.117 0.155 0.000 1.180 82 I CA 0.320 61.765 61.300 0.243 0.000 1.469 82 I CB 0.079 38.259 38.000 0.300 0.000 1.480 82 I HN 0.148 nan 8.210 nan 0.000 0.669 83 R N 2.623 123.135 120.500 0.021 0.000 2.476 83 R HA 0.167 4.506 4.340 -0.002 0.000 0.276 83 R C 0.203 176.318 176.300 -0.310 0.000 0.941 83 R CA -0.003 55.992 56.100 -0.174 0.000 1.088 83 R CB 0.650 30.863 30.300 -0.144 0.000 1.216 83 R HN 0.627 nan 8.270 nan 0.000 0.533 84 S N -0.872 114.799 115.700 -0.048 0.000 2.546 84 S HA 0.215 4.684 4.470 -0.002 0.000 0.274 84 S C 0.277 175.118 174.600 0.402 0.000 1.121 84 S CA -0.838 57.391 58.200 0.048 0.000 0.887 84 S CB 2.016 65.249 63.200 0.055 0.000 1.094 84 S HN -0.016 nan 8.310 nan 0.000 0.474 85 L N 1.672 123.184 121.223 0.483 0.000 2.046 85 L HA 0.036 4.375 4.340 -0.002 0.000 0.208 85 L C 2.152 179.165 176.870 0.238 0.000 1.077 85 L CA 2.034 57.130 54.840 0.427 0.000 0.747 85 L CB -1.043 41.212 42.059 0.327 0.000 0.896 85 L HN 1.003 nan 8.230 nan 0.000 0.432 86 D N -1.562 118.958 120.400 0.201 0.000 2.149 86 D HA -0.309 4.330 4.640 -0.002 0.000 0.194 86 D C 2.062 178.470 176.300 0.180 0.000 1.001 86 D CA 1.521 55.615 54.000 0.156 0.000 0.849 86 D CB -0.041 40.842 40.800 0.138 0.000 0.939 86 D HN 0.475 nan 8.370 nan 0.000 0.449 87 Y N 0.980 121.338 120.300 0.096 0.000 2.220 87 Y HA -0.047 4.501 4.550 -0.002 0.000 0.291 87 Y C 2.220 178.174 175.900 0.091 0.000 1.129 87 Y CA 1.562 59.711 58.100 0.083 0.000 1.161 87 Y CB -0.511 37.994 38.460 0.074 0.000 0.997 87 Y HN -0.019 nan 8.280 nan 0.000 0.522 88 A N 0.188 123.102 122.820 0.156 0.000 1.883 88 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 88 A C 2.111 179.685 177.584 -0.017 0.000 1.186 88 A CA 2.026 54.098 52.037 0.059 0.000 0.624 88 A CB -0.836 18.233 19.000 0.114 0.000 0.822 88 A HN 0.598 nan 8.150 nan 0.000 0.444 89 E N -0.487 119.721 120.200 0.013 0.000 2.097 89 E HA -0.254 4.095 4.350 -0.002 0.000 0.196 89 E C 2.132 178.715 176.600 -0.028 0.000 1.000 89 E CA 1.585 57.985 56.400 -0.001 0.000 0.804 89 E CB -0.141 29.573 29.700 0.023 0.000 0.740 89 E HN 0.696 nan 8.360 nan 0.000 0.454 90 K N 0.672 121.032 120.400 -0.067 0.000 2.009 90 K HA -0.218 4.101 4.320 -0.002 0.000 0.210 90 K C 2.100 178.647 176.600 -0.087 0.000 1.049 90 K CA 1.164 57.398 56.287 -0.089 0.000 0.929 90 K CB -0.128 32.286 32.500 -0.142 0.000 0.714 90 K HN 0.015 nan 8.250 nan 0.000 0.440 91 L N 1.771 122.892 121.223 -0.169 0.000 2.013 91 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 91 L C 2.717 179.656 176.870 0.115 0.000 1.073 91 L CA 1.755 56.584 54.840 -0.019 0.000 0.753 91 L CB -1.062 40.910 42.059 -0.146 0.000 0.890 91 L HN 0.275 nan 8.230 nan 0.000 0.432 92 R N 0.118 120.640 120.500 0.037 0.000 2.096 92 R HA -0.181 4.158 4.340 -0.002 0.000 0.235 92 R C 2.284 178.588 176.300 0.007 0.000 1.127 92 R CA 1.653 57.773 56.100 0.033 0.000 0.968 92 R CB -0.400 29.904 30.300 0.008 0.000 0.861 92 R HN 0.323 nan 8.270 nan 0.000 0.440 93 K N 0.063 120.462 120.400 -0.002 0.000 2.063 93 K HA -0.123 4.195 4.320 -0.002 0.000 0.208 93 K C 1.751 178.333 176.600 -0.030 0.000 1.048 93 K CA 1.739 58.018 56.287 -0.014 0.000 0.928 93 K CB -0.181 32.313 32.500 -0.011 0.000 0.713 93 K HN 0.262 nan 8.250 nan 0.000 0.442 94 L N -0.970 120.242 121.223 -0.019 0.000 2.465 94 L HA -0.003 4.335 4.340 -0.002 0.000 0.224 94 L C 1.404 178.139 176.870 -0.225 0.000 1.145 94 L CA 0.873 55.665 54.840 -0.079 0.000 0.834 94 L CB -0.046 42.022 42.059 0.015 0.000 0.944 94 L HN 0.668 nan 8.230 nan 0.000 0.451 95 G N -1.822 106.872 108.800 -0.177 0.000 2.192 95 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.193 95 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.193 95 G C -0.038 174.747 174.900 -0.191 0.000 0.999 95 G CA -0.682 44.297 45.100 -0.202 0.000 0.659 95 G HN 0.251 nan 8.290 nan 0.000 0.503 96 Y N 1.901 122.193 120.300 -0.014 0.000 2.620 96 Y HA 0.407 4.956 4.550 -0.002 0.000 0.352 96 Y C 1.971 177.865 175.900 -0.009 0.000 1.140 96 Y CA -0.183 57.913 58.100 -0.007 0.000 1.529 96 Y CB 0.366 38.814 38.460 -0.019 0.000 1.321 96 Y HN 0.162 nan 8.280 nan 0.000 0.501 97 R N 1.349 121.920 120.500 0.119 0.000 2.140 97 R HA 0.113 4.452 4.340 -0.002 0.000 0.213 97 R C 0.280 176.622 176.300 0.069 0.000 1.059 97 R CA 0.315 56.456 56.100 0.067 0.000 1.000 97 R CB 0.234 30.552 30.300 0.030 0.000 0.910 97 R HN 0.410 nan 8.270 nan 0.000 0.455 98 R N 1.765 122.319 120.500 0.091 0.000 2.221 98 R HA 0.199 4.538 4.340 -0.002 0.000 0.327 98 R C -0.617 175.733 176.300 0.083 0.000 1.033 98 R CA 0.008 56.157 56.100 0.083 0.000 0.887 98 R CB 1.227 31.580 30.300 0.088 0.000 1.057 98 R HN 0.094 nan 8.270 nan 0.000 0.455 99 Q N 3.185 123.027 119.800 0.069 0.000 2.321 99 Q HA 0.369 4.708 4.340 -0.002 0.000 0.270 99 Q C -0.584 175.463 176.000 0.077 0.000 1.032 99 Q CA -0.874 54.965 55.803 0.060 0.000 0.784 99 Q CB 2.523 31.295 28.738 0.057 0.000 1.264 99 Q HN 0.376 nan 8.270 nan 0.000 0.448 100 I N 3.620 124.226 120.570 0.061 0.000 2.452 100 I HA 0.185 4.354 4.170 -0.002 0.000 0.287 100 I C 0.368 176.538 176.117 0.089 0.000 1.079 100 I CA -0.267 61.077 61.300 0.073 0.000 1.387 100 I CB -0.153 37.881 38.000 0.056 0.000 1.404 100 I HN 0.349 nan 8.210 nan 0.000 0.522 101 V N 3.283 123.270 119.914 0.122 0.000 2.960 101 V HA 0.919 5.038 4.120 -0.002 0.000 0.315 101 V C 0.192 176.338 176.094 0.086 0.000 1.087 101 V CA -0.226 62.177 62.300 0.171 0.000 0.982 101 V CB 1.629 33.644 31.823 0.320 0.000 1.039 101 V HN 0.888 nan 8.190 nan 0.000 0.437 102 S N 0.670 116.415 115.700 0.075 0.000 5.292 102 S HA 0.089 4.558 4.470 -0.002 0.000 0.140 102 S C 1.799 176.475 174.600 0.126 0.000 1.134 102 S CA 0.637 58.819 58.200 -0.030 0.000 1.221 102 S CB -0.201 62.888 63.200 -0.185 0.000 2.080 102 S HN 1.909 nan 8.310 nan 0.000 0.736 103 S N 2.380 118.107 115.700 0.045 0.000 2.413 103 S HA -0.226 4.242 4.470 -0.002 0.000 0.237 103 S C 1.760 176.383 174.600 0.038 0.000 1.044 103 S CA 1.933 60.164 58.200 0.052 0.000 1.024 103 S CB -0.683 62.521 63.200 0.005 0.000 0.829 103 S HN 0.492 nan 8.310 nan 0.000 0.475 104 K N 1.235 121.635 120.400 -0.001 0.000 2.103 104 K HA 0.171 4.490 4.320 -0.002 0.000 0.204 104 K C 1.863 178.446 176.600 -0.029 0.000 1.052 104 K CA 1.382 57.592 56.287 -0.129 0.000 0.945 104 K CB -0.861 31.394 32.500 -0.409 0.000 0.722 104 K HN 0.318 nan 8.250 nan 0.000 0.443 105 V N 1.094 121.092 119.914 0.141 0.000 2.626 105 V HA -0.152 3.967 4.120 -0.002 0.000 0.252 105 V C 2.067 178.195 176.094 0.058 0.000 1.067 105 V CA 1.387 63.782 62.300 0.158 0.000 1.081 105 V CB -0.374 31.608 31.823 0.266 0.000 0.686 105 V HN 0.265 nan 8.190 nan 0.000 0.468 106 L N -0.774 120.523 121.223 0.123 0.000 2.341 106 L HA -0.028 4.311 4.340 -0.002 0.000 0.214 106 L C 2.379 179.267 176.870 0.031 0.000 1.115 106 L CA 0.940 55.838 54.840 0.097 0.000 0.820 106 L CB -0.368 41.822 42.059 0.218 0.000 0.944 106 L HN 0.360 nan 8.230 nan 0.000 0.452 107 E N -0.068 120.137 120.200 0.009 0.000 2.046 107 E HA -0.142 4.207 4.350 -0.002 0.000 0.190 107 E C 0.162 176.737 176.600 -0.040 0.000 0.982 107 E CA 0.902 57.289 56.400 -0.022 0.000 0.800 107 E CB 0.343 30.015 29.700 -0.047 0.000 0.756 107 E HN 0.165 nan 8.360 nan 0.000 0.449 108 D N -1.328 119.041 120.400 -0.052 0.000 2.323 108 D HA 0.128 4.767 4.640 -0.002 0.000 0.242 108 D C -2.372 173.890 176.300 -0.063 0.000 1.347 108 D CA -1.900 52.070 54.000 -0.050 0.000 0.988 108 D CB 1.381 42.169 40.800 -0.019 0.000 1.314 108 D HN -0.253 nan 8.370 nan 0.000 0.564 109 P HA -0.075 nan 4.420 nan 0.000 0.226 109 P C 1.166 178.279 177.300 -0.311 0.000 1.153 109 P CA 0.650 63.451 63.100 -0.499 0.000 0.777 109 P CB 0.145 31.045 31.700 -1.333 0.000 0.794 110 S N -1.755 113.902 115.700 -0.072 0.000 2.474 110 S HA -0.163 4.306 4.470 -0.002 0.000 0.235 110 S C 1.737 176.435 174.600 0.164 0.000 0.997 110 S CA 0.316 58.591 58.200 0.125 0.000 0.949 110 S CB -1.638 61.652 63.200 0.150 0.000 0.766 110 S HN -0.028 nan 8.310 nan 0.000 0.517 111 F N 2.282 122.230 119.950 -0.004 0.000 2.147 111 F HA -0.087 4.439 4.527 -0.002 0.000 0.301 111 F C 1.801 177.627 175.800 0.043 0.000 1.084 111 F CA 0.668 58.683 58.000 0.024 0.000 1.268 111 F CB -0.598 38.418 39.000 0.027 0.000 1.009 111 F HN 0.160 nan 8.300 nan 0.000 0.486 112 L N 0.499 121.755 121.223 0.055 0.000 2.013 112 L HA -0.275 4.064 4.340 -0.002 0.000 0.212 112 L C 2.313 179.162 176.870 -0.035 0.000 1.073 112 L CA 1.912 56.750 54.840 -0.003 0.000 0.753 112 L CB -1.325 40.774 42.059 0.067 0.000 0.890 112 L HN 0.177 nan 8.230 nan 0.000 0.432 113 K N -1.384 119.026 120.400 0.016 0.000 2.001 113 K HA -0.074 4.245 4.320 -0.002 0.000 0.208 113 K C 2.132 178.710 176.600 -0.036 0.000 1.048 113 K CA 1.470 57.765 56.287 0.013 0.000 0.932 113 K CB -0.501 32.034 32.500 0.058 0.000 0.715 113 K HN 0.111 nan 8.250 nan 0.000 0.437 114 S N 1.794 117.461 115.700 -0.054 0.000 2.380 114 S HA -0.135 4.334 4.470 -0.002 0.000 0.229 114 S C 1.889 176.389 174.600 -0.168 0.000 1.043 114 S CA 1.285 59.433 58.200 -0.087 0.000 1.038 114 S CB -0.383 62.777 63.200 -0.066 0.000 0.872 114 S HN 0.218 nan 8.310 nan 0.000 0.456 115 L N 0.460 121.511 121.223 -0.286 0.000 2.362 115 L HA -0.017 4.321 4.340 -0.002 0.000 0.219 115 L C 2.401 179.202 176.870 -0.115 0.000 1.134 115 L CA 0.914 55.604 54.840 -0.250 0.000 0.807 115 L CB -0.416 41.448 42.059 -0.326 0.000 0.927 115 L HN 0.250 nan 8.230 nan 0.000 0.447 116 R N -0.070 120.384 120.500 -0.076 0.000 2.223 116 R HA -0.020 4.319 4.340 -0.002 0.000 0.198 116 R C 1.652 177.935 176.300 -0.028 0.000 0.984 116 R CA 0.329 56.407 56.100 -0.037 0.000 1.018 116 R CB 0.069 30.359 30.300 -0.017 0.000 0.945 116 R HN 0.390 nan 8.270 nan 0.000 0.479 117 E N 1.145 121.326 120.200 -0.032 0.000 2.418 117 E HA -0.074 4.274 4.350 -0.002 0.000 0.197 117 E C 1.120 177.708 176.600 -0.020 0.000 1.026 117 E CA 0.709 57.098 56.400 -0.019 0.000 0.862 117 E CB 0.156 29.848 29.700 -0.012 0.000 0.799 117 E HN 0.465 nan 8.360 nan 0.000 0.518 118 I N -2.582 117.970 120.570 -0.031 0.000 3.707 118 I HA 0.292 4.461 4.170 -0.002 0.000 0.330 118 I C -0.275 175.829 176.117 -0.021 0.000 1.572 118 I CA -0.475 60.810 61.300 -0.025 0.000 1.104 118 I CB 0.193 38.175 38.000 -0.030 0.000 1.240 118 I HN -0.201 nan 8.210 nan 0.000 0.475 119 D N 1.518 121.907 120.400 -0.018 0.000 2.702 119 D HA -0.178 4.461 4.640 -0.002 0.000 0.233 119 D C -0.687 175.607 176.300 -0.009 0.000 1.164 119 D CA 0.640 54.633 54.000 -0.012 0.000 0.638 119 D CB -0.636 40.159 40.800 -0.008 0.000 1.041 119 D HN 0.285 nan 8.370 nan 0.000 0.422 120 V N 0.954 120.857 119.914 -0.018 0.000 2.483 120 V HA 0.424 4.543 4.120 -0.002 0.000 0.295 120 V C 0.457 176.547 176.094 -0.006 0.000 1.035 120 V CA -0.694 61.600 62.300 -0.011 0.000 0.896 120 V CB 1.786 33.589 31.823 -0.034 0.000 0.986 120 V HN 0.233 nan 8.190 nan 0.000 0.447 121 E N 7.501 127.711 120.200 0.016 0.000 2.014 121 E HA 0.356 4.705 4.350 -0.002 0.000 0.275 121 E C -2.675 173.950 176.600 0.042 0.000 0.997 121 E CA -2.613 53.804 56.400 0.028 0.000 0.804 121 E CB 1.118 30.841 29.700 0.038 0.000 1.090 121 E HN 0.328 nan 8.360 nan 0.000 0.401 122 P HA 0.036 nan 4.420 nan 0.000 0.270 122 P C -0.936 176.433 177.300 0.114 0.000 1.242 122 P CA -0.170 62.969 63.100 0.065 0.000 0.768 122 P CB 0.816 32.545 31.700 0.047 0.000 0.820 123 V N 5.742 125.735 119.914 0.132 0.000 2.328 123 V HA 0.273 4.391 4.120 -0.002 0.000 0.278 123 V C -0.022 176.189 176.094 0.195 0.000 1.021 123 V CA -0.682 61.710 62.300 0.153 0.000 0.838 123 V CB 0.443 32.342 31.823 0.127 0.000 0.999 123 V HN 0.393 nan 8.190 nan 0.000 0.447 124 F N 4.433 124.430 119.950 0.077 0.000 2.438 124 F HA 0.412 4.938 4.527 -0.002 0.000 0.356 124 F C 0.881 176.725 175.800 0.072 0.000 1.099 124 F CA 0.172 58.217 58.000 0.076 0.000 1.185 124 F CB 1.202 40.243 39.000 0.067 0.000 1.115 124 F HN 0.488 nan 8.300 nan 0.000 0.526 125 S N 7.590 122.944 115.700 -0.577 0.000 2.422 125 S HA 0.353 4.822 4.470 -0.002 0.000 0.283 125 S C -0.815 173.346 174.600 -0.731 0.000 1.163 125 S CA -0.748 57.176 58.200 -0.460 0.000 1.054 125 S CB 0.002 63.033 63.200 -0.282 0.000 0.967 125 S HN 0.693 nan 8.310 nan 0.000 0.499 126 L N 7.880 128.916 121.223 -0.312 0.000 2.283 126 L HA 0.560 4.899 4.340 -0.002 0.000 0.281 126 L C -0.893 175.971 176.870 -0.010 0.000 1.033 126 L CA -0.350 54.404 54.840 -0.144 0.000 0.848 126 L CB 1.070 43.190 42.059 0.102 0.000 1.226 126 L HN 0.468 nan 8.230 nan 0.000 0.429 127 V N 3.510 123.365 119.914 -0.097 0.000 2.546 127 V HA 0.672 4.791 4.120 -0.002 0.000 0.284 127 V C 0.496 176.563 176.094 -0.044 0.000 1.050 127 V CA -0.045 62.219 62.300 -0.061 0.000 0.981 127 V CB 1.340 33.099 31.823 -0.106 0.000 0.990 127 V HN 0.867 nan 8.190 nan 0.000 0.474 128 T N 2.665 117.223 114.554 0.006 0.000 2.933 128 T HA 0.721 5.070 4.350 -0.002 0.000 0.305 128 T C -0.795 173.891 174.700 -0.023 0.000 1.092 128 T CA -1.023 61.080 62.100 0.005 0.000 1.008 128 T CB 1.885 70.817 68.868 0.107 0.000 1.102 128 T HN 0.577 nan 8.240 nan 0.000 0.469 129 R N 0.816 121.297 120.500 -0.032 0.000 2.534 129 R HA 0.620 4.959 4.340 -0.002 0.000 0.301 129 R C 1.023 177.305 176.300 -0.030 0.000 0.961 129 R CA -0.298 55.779 56.100 -0.037 0.000 0.871 129 R CB 1.575 31.856 30.300 -0.033 0.000 1.170 129 R HN 1.249 nan 8.270 nan 0.000 0.446 130 G N 1.317 110.094 108.800 -0.038 0.000 2.296 130 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.282 130 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.282 130 G C 0.818 175.702 174.900 -0.027 0.000 1.014 130 G CA 0.890 45.970 45.100 -0.033 0.000 0.812 130 G HN 1.201 nan 8.290 nan 0.000 0.508 131 G N -1.991 106.795 108.800 -0.023 0.000 2.157 131 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.248 131 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.248 131 G C 0.232 175.121 174.900 -0.019 0.000 0.979 131 G CA 0.805 45.896 45.100 -0.016 0.000 0.650 131 G HN 1.082 nan 8.290 nan 0.000 0.529 132 R N -0.041 120.448 120.500 -0.018 0.000 2.387 132 R HA 0.547 4.886 4.340 -0.002 0.000 0.314 132 R C 0.416 176.694 176.300 -0.038 0.000 0.958 132 R CA -0.829 55.262 56.100 -0.015 0.000 0.846 132 R CB 2.229 32.524 30.300 -0.010 0.000 1.147 132 R HN 0.099 nan 8.270 nan 0.000 0.447 133 V N 2.440 122.317 119.914 -0.063 0.000 2.617 133 V HA -0.035 4.083 4.120 -0.002 0.000 0.304 133 V C 1.005 176.949 176.094 -0.249 0.000 1.040 133 V CA 0.302 62.462 62.300 -0.233 0.000 1.149 133 V CB 0.890 32.440 31.823 -0.454 0.000 0.914 133 V HN 0.945 nan 8.190 nan 0.000 0.487 134 A N 5.940 128.598 122.820 -0.269 0.000 3.135 134 A HA 0.431 4.750 4.320 -0.002 0.000 0.253 134 A C 0.071 177.579 177.584 -0.127 0.000 1.638 134 A CA -0.367 51.586 52.037 -0.140 0.000 1.295 134 A CB -0.915 18.024 19.000 -0.101 0.000 1.106 134 A HN 0.644 nan 8.150 nan 0.000 0.648 135 F N 0.445 120.411 119.950 0.026 0.000 2.518 135 F HA 0.103 4.629 4.527 -0.002 0.000 0.359 135 F C 1.643 177.464 175.800 0.035 0.000 1.118 135 F CA -0.301 57.719 58.000 0.033 0.000 1.287 135 F CB 0.904 39.923 39.000 0.030 0.000 1.132 135 F HN 0.255 nan 8.300 nan 0.000 0.587 136 K N 2.295 122.842 120.400 0.245 0.000 2.147 136 K HA -0.033 4.285 4.320 -0.002 0.000 0.205 136 K C 1.020 177.716 176.600 0.160 0.000 1.049 136 K CA 0.612 56.990 56.287 0.152 0.000 0.936 136 K CB -0.438 32.126 32.500 0.107 0.000 0.722 136 K HN 0.779 nan 8.250 nan 0.000 0.446 137 G N 0.124 109.028 108.800 0.172 0.000 2.467 137 G HA2 0.040 3.999 3.960 -0.002 0.000 0.257 137 G HA3 0.040 3.999 3.960 -0.002 0.000 0.257 137 G C 0.305 175.327 174.900 0.203 0.000 1.227 137 G CA -0.555 44.635 45.100 0.151 0.000 0.835 137 G HN 0.281 nan 8.290 nan 0.000 0.556 138 W N 2.326 123.641 121.300 0.025 0.000 2.348 138 W HA -0.096 4.562 4.660 -0.003 0.000 0.324 138 W C 2.201 178.734 176.519 0.024 0.000 1.209 138 W CA 1.552 58.912 57.345 0.026 0.000 1.275 138 W CB -0.514 28.953 29.460 0.012 0.000 1.175 138 W HN 0.384 nan 8.180 nan 0.000 0.461 139 L N 1.286 122.462 121.223 -0.078 0.000 2.141 139 L HA 0.030 4.369 4.340 -0.002 0.000 0.209 139 L C 2.455 179.188 176.870 -0.227 0.000 1.094 139 L CA 2.436 57.052 54.840 -0.372 0.000 0.763 139 L CB -1.323 40.646 42.059 -0.150 0.000 0.908 139 L HN 0.107 nan 8.230 nan 0.000 0.437 140 A N 0.154 122.890 122.820 -0.140 0.000 1.908 140 A HA -0.276 4.043 4.320 -0.002 0.000 0.218 140 A C 2.160 179.754 177.584 0.016 0.000 1.181 140 A CA 1.978 53.880 52.037 -0.225 0.000 0.627 140 A CB -0.685 18.040 19.000 -0.458 0.000 0.818 140 A HN 0.693 nan 8.150 nan 0.000 0.445 141 E N 0.100 120.381 120.200 0.134 0.000 2.299 141 E HA -0.086 4.263 4.350 -0.002 0.000 0.193 141 E C 1.688 178.316 176.600 0.048 0.000 0.998 141 E CA 1.291 57.839 56.400 0.246 0.000 0.851 141 E CB -0.260 29.566 29.700 0.211 0.000 0.795 141 E HN 0.665 nan 8.360 nan 0.000 0.492 142 E N 0.651 120.782 120.200 -0.114 0.000 2.028 142 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 142 E C 1.677 178.208 176.600 -0.115 0.000 0.988 142 E CA 1.570 57.858 56.400 -0.186 0.000 0.799 142 E CB -0.002 29.439 29.700 -0.430 0.000 0.755 142 E HN 0.218 nan 8.360 nan 0.000 0.447 143 E N -0.201 119.930 120.200 -0.115 0.000 2.307 143 E HA 0.156 4.505 4.350 -0.002 0.000 0.195 143 E C 0.205 176.791 176.600 -0.024 0.000 0.975 143 E CA 0.074 56.422 56.400 -0.086 0.000 0.878 143 E CB 0.410 30.036 29.700 -0.122 0.000 0.845 143 E HN 0.353 nan 8.360 nan 0.000 0.488 144 I N 3.405 123.994 120.570 0.032 0.000 2.308 144 I HA 0.037 4.206 4.170 -0.002 0.000 0.293 144 I C -0.306 175.892 176.117 0.135 0.000 1.078 144 I CA -0.476 60.882 61.300 0.096 0.000 1.292 144 I CB 0.388 38.476 38.000 0.147 0.000 1.423 144 I HN -0.292 nan 8.210 nan 0.000 0.493 145 D N 9.197 129.637 120.400 0.066 0.000 2.414 145 D HA 0.053 4.691 4.640 -0.002 0.000 0.242 145 D C -1.287 175.046 176.300 0.054 0.000 1.129 145 D CA -1.362 52.663 54.000 0.042 0.000 0.885 145 D CB 0.518 41.328 40.800 0.015 0.000 1.198 145 D HN 0.248 nan 8.370 nan 0.000 0.437 146 P HA -0.183 nan 4.420 nan 0.000 0.215 146 P C 1.528 178.834 177.300 0.010 0.000 1.157 146 P CA 0.643 63.741 63.100 -0.003 0.000 0.874 146 P CB 0.199 31.845 31.700 -0.090 0.000 0.790 147 V N -0.128 119.785 119.914 -0.002 0.000 2.332 147 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 147 V C 2.462 178.565 176.094 0.016 0.000 1.055 147 V CA 2.449 64.751 62.300 0.003 0.000 1.038 147 V CB -1.411 30.411 31.823 -0.001 0.000 0.651 147 V HN 0.172 nan 8.190 nan 0.000 0.450 148 S N -0.317 115.398 115.700 0.025 0.000 2.382 148 S HA -0.183 4.285 4.470 -0.002 0.000 0.228 148 S C 1.793 176.418 174.600 0.043 0.000 1.027 148 S CA 1.753 59.971 58.200 0.030 0.000 0.991 148 S CB -0.358 62.860 63.200 0.031 0.000 0.823 148 S HN 0.459 nan 8.310 nan 0.000 0.469 149 L N 1.701 122.966 121.223 0.070 0.000 2.005 149 L HA 0.062 4.401 4.340 -0.002 0.000 0.207 149 L C 1.899 178.766 176.870 -0.005 0.000 1.072 149 L CA 1.667 56.555 54.840 0.080 0.000 0.744 149 L CB -0.599 41.564 42.059 0.173 0.000 0.895 149 L HN 0.261 nan 8.230 nan 0.000 0.433 150 L N -0.816 120.400 121.223 -0.012 0.000 2.109 150 L HA -0.149 4.189 4.340 -0.002 0.000 0.207 150 L C 2.544 179.404 176.870 -0.016 0.000 1.086 150 L CA 1.052 55.867 54.840 -0.042 0.000 0.760 150 L CB -0.729 41.330 42.059 -0.000 0.000 0.910 150 L HN 0.202 nan 8.230 nan 0.000 0.437 151 K N 0.207 120.608 120.400 0.003 0.000 2.063 151 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 151 K C 2.327 178.936 176.600 0.015 0.000 1.048 151 K CA 1.439 57.730 56.287 0.008 0.000 0.928 151 K CB -0.144 32.361 32.500 0.008 0.000 0.713 151 K HN 0.261 nan 8.250 nan 0.000 0.442 152 R N 0.602 121.118 120.500 0.026 0.000 2.090 152 R HA 0.015 4.354 4.340 -0.002 0.000 0.228 152 R C 2.330 178.707 176.300 0.128 0.000 1.110 152 R CA 0.763 56.901 56.100 0.064 0.000 0.973 152 R CB -0.143 30.200 30.300 0.071 0.000 0.869 152 R HN 0.136 nan 8.270 nan 0.000 0.440 153 L N 0.687 121.940 121.223 0.049 0.000 2.131 153 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 153 L C 2.355 179.275 176.870 0.083 0.000 1.092 153 L CA 1.073 55.937 54.840 0.039 0.000 0.759 153 L CB -0.397 41.539 42.059 -0.205 0.000 0.903 153 L HN 0.070 nan 8.230 nan 0.000 0.435 154 K N 0.215 120.637 120.400 0.036 0.000 2.113 154 K HA -0.190 4.129 4.320 -0.002 0.000 0.208 154 K C 1.933 178.546 176.600 0.022 0.000 1.047 154 K CA 1.205 57.508 56.287 0.027 0.000 0.928 154 K CB -0.113 32.394 32.500 0.011 0.000 0.716 154 K HN 0.294 nan 8.250 nan 0.000 0.446 155 E N -0.271 119.932 120.200 0.005 0.000 2.265 155 E HA -0.150 4.199 4.350 -0.002 0.000 0.196 155 E C 1.144 177.628 176.600 -0.194 0.000 0.996 155 E CA 1.017 57.351 56.400 -0.109 0.000 0.832 155 E CB -0.248 29.341 29.700 -0.185 0.000 0.756 155 E HN 0.435 nan 8.360 nan 0.000 0.491 156 Y N -0.241 120.048 120.300 -0.019 0.000 2.583 156 Y HA 0.313 4.862 4.550 -0.002 0.000 0.294 156 Y C 1.443 177.338 175.900 -0.009 0.000 1.170 156 Y CA 0.277 58.371 58.100 -0.010 0.000 1.265 156 Y CB 0.461 38.916 38.460 -0.008 0.000 1.119 156 Y HN 0.107 nan 8.280 nan 0.000 0.522 157 G N 0.382 109.233 108.800 0.085 0.000 2.143 157 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.249 157 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.249 157 G C -0.059 174.874 174.900 0.054 0.000 0.981 157 G CA -0.095 45.037 45.100 0.053 0.000 0.665 157 G HN 0.287 nan 8.290 nan 0.000 0.528 158 L N 0.594 121.853 121.223 0.060 0.000 2.453 158 L HA 0.503 4.842 4.340 -0.002 0.000 0.272 158 L C 1.286 178.183 176.870 0.045 0.000 1.182 158 L CA 0.887 55.755 54.840 0.048 0.000 0.858 158 L CB 0.495 42.565 42.059 0.018 0.000 1.120 158 L HN 0.312 nan 8.230 nan 0.000 0.474 159 E N 2.941 123.175 120.200 0.056 0.000 2.629 159 E HA 0.191 4.540 4.350 -0.002 0.000 0.197 159 E C -0.460 176.181 176.600 0.070 0.000 0.955 159 E CA -0.023 56.409 56.400 0.054 0.000 1.191 159 E CB 0.408 30.137 29.700 0.048 0.000 1.175 159 E HN 0.645 nan 8.360 nan 0.000 0.501 160 E N 1.749 122.002 120.200 0.089 0.000 2.195 160 E HA 0.531 4.879 4.350 -0.002 0.000 0.271 160 E C -0.175 176.512 176.600 0.146 0.000 0.923 160 E CA -0.520 55.942 56.400 0.104 0.000 0.790 160 E CB 2.587 32.344 29.700 0.094 0.000 1.155 160 E HN 0.098 nan 8.360 nan 0.000 0.402 161 I N -2.188 118.471 120.570 0.148 0.000 3.145 161 I HA 0.619 4.788 4.170 -0.002 0.000 0.313 161 I C -1.028 175.169 176.117 0.133 0.000 1.122 161 I CA -1.121 60.289 61.300 0.183 0.000 0.987 161 I CB 1.928 40.070 38.000 0.236 0.000 1.236 161 I HN 0.154 nan 8.210 nan 0.000 0.453 162 V N 2.321 122.300 119.914 0.108 0.000 2.407 162 V HA 0.339 4.458 4.120 -0.002 0.000 0.291 162 V C -0.731 175.420 176.094 0.094 0.000 1.018 162 V CA -0.363 61.975 62.300 0.063 0.000 0.842 162 V CB 1.082 32.914 31.823 0.015 0.000 0.996 162 V HN 0.833 nan 8.190 nan 0.000 0.426 163 H N 3.866 122.940 119.070 0.007 0.000 2.597 163 H HA 0.459 5.014 4.556 -0.002 0.000 0.303 163 H C -0.892 174.453 175.328 0.029 0.000 1.057 163 H CA -0.408 55.653 56.048 0.022 0.000 1.261 163 H CB 1.043 30.846 29.762 0.067 0.000 1.397 163 H HN 0.621 nan 8.280 nan 0.000 0.461 164 T N 5.598 120.072 114.554 -0.133 0.000 2.779 164 T HA 0.126 4.474 4.350 -0.002 0.000 0.280 164 T C -0.078 174.477 174.700 -0.242 0.000 0.987 164 T CA -0.826 61.159 62.100 -0.191 0.000 0.966 164 T CB 1.249 70.052 68.868 -0.108 0.000 0.933 164 T HN 0.647 nan 8.240 nan 0.000 0.442 165 E N 3.048 123.083 120.200 -0.274 0.000 1.924 165 E HA 0.135 4.484 4.350 -0.002 0.000 0.261 165 E C 0.754 177.273 176.600 -0.136 0.000 1.088 165 E CA -0.445 55.816 56.400 -0.231 0.000 0.909 165 E CB 0.545 30.041 29.700 -0.340 0.000 1.112 165 E HN 0.374 nan 8.360 nan 0.000 0.425 166 I N 2.359 122.867 120.570 -0.104 0.000 2.151 166 I HA -0.264 3.905 4.170 -0.002 0.000 0.243 166 I C 1.755 177.829 176.117 -0.071 0.000 1.080 166 I CA 1.622 62.874 61.300 -0.079 0.000 1.339 166 I CB -0.144 37.814 38.000 -0.070 0.000 1.039 166 I HN 0.421 nan 8.210 nan 0.000 0.409 167 E N 0.074 120.232 120.200 -0.070 0.000 2.482 167 E HA -0.122 4.227 4.350 -0.002 0.000 0.196 167 E C 2.014 178.579 176.600 -0.060 0.000 1.047 167 E CA 0.373 56.738 56.400 -0.059 0.000 0.869 167 E CB 0.047 29.716 29.700 -0.052 0.000 0.836 167 E HN 0.548 nan 8.360 nan 0.000 0.520 168 K N 0.444 120.801 120.400 -0.072 0.000 2.078 168 K HA -0.011 4.308 4.320 -0.002 0.000 0.203 168 K C 0.647 177.218 176.600 -0.048 0.000 1.043 168 K CA 0.213 56.461 56.287 -0.065 0.000 0.960 168 K CB 0.080 32.528 32.500 -0.088 0.000 0.761 168 K HN -0.052 nan 8.250 nan 0.000 0.448 169 D N -0.759 119.613 120.400 -0.048 0.000 2.382 169 D HA 0.177 4.816 4.640 -0.002 0.000 0.245 169 D C 0.493 176.776 176.300 -0.028 0.000 1.120 169 D CA 1.432 55.411 54.000 -0.035 0.000 0.890 169 D CB 0.932 41.710 40.800 -0.037 0.000 1.201 169 D HN 0.449 nan 8.370 nan 0.000 0.433 170 G N 1.542 110.333 108.800 -0.016 0.000 2.144 170 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.218 170 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.218 170 G C 0.199 175.091 174.900 -0.014 0.000 0.988 170 G CA 0.196 45.289 45.100 -0.012 0.000 0.659 170 G HN 0.861 nan 8.290 nan 0.000 0.522 171 T N -3.059 111.487 114.554 -0.013 0.000 2.718 171 T HA 0.541 4.889 4.350 -0.002 0.000 0.306 171 T C 0.876 175.571 174.700 -0.009 0.000 1.485 171 T CA -0.057 62.035 62.100 -0.013 0.000 0.997 171 T CB 1.198 70.054 68.868 -0.019 0.000 1.504 171 T HN 1.140 nan 8.240 nan 0.000 0.497 172 L N 0.464 121.683 121.223 -0.007 0.000 2.081 172 L HA 0.010 4.349 4.340 -0.002 0.000 0.212 172 L C 1.146 178.014 176.870 -0.005 0.000 1.080 172 L CA 1.665 56.503 54.840 -0.003 0.000 0.754 172 L CB -1.059 40.998 42.059 -0.002 0.000 0.893 172 L HN 0.729 nan 8.230 nan 0.000 0.433 173 Q N 1.715 121.507 119.800 -0.013 0.000 2.310 173 Q HA -0.045 4.293 4.340 -0.002 0.000 0.315 173 Q C -0.264 175.725 176.000 -0.018 0.000 1.081 173 Q CA 0.409 56.200 55.803 -0.020 0.000 0.981 173 Q CB 0.147 28.864 28.738 -0.035 0.000 1.184 173 Q HN 0.356 nan 8.270 nan 0.000 0.389 174 E N 1.718 121.911 120.200 -0.013 0.000 2.266 174 E HA 0.083 4.432 4.350 -0.002 0.000 0.277 174 E C -0.618 175.958 176.600 -0.041 0.000 1.018 174 E CA -0.584 55.820 56.400 0.006 0.000 0.840 174 E CB 0.796 30.522 29.700 0.044 0.000 1.082 174 E HN 0.464 nan 8.360 nan 0.000 0.395 175 H N 1.560 120.513 119.070 -0.196 0.000 3.034 175 H HA -0.095 4.460 4.556 -0.002 0.000 0.324 175 H C -0.128 174.958 175.328 -0.402 0.000 1.015 175 H CA 0.508 56.312 56.048 -0.407 0.000 1.429 175 H CB 0.452 29.773 29.762 -0.735 0.000 1.429 175 H HN 0.195 nan 8.280 nan 0.000 0.585 176 D N 5.101 125.128 120.400 -0.621 0.000 2.498 176 D HA -0.063 4.576 4.640 -0.002 0.000 0.229 176 D C 0.345 176.520 176.300 -0.209 0.000 1.188 176 D CA 0.148 53.964 54.000 -0.307 0.000 1.028 176 D CB -0.680 39.980 40.800 -0.234 0.000 1.087 176 D HN 0.560 nan 8.370 nan 0.000 0.510 177 F N 0.896 120.913 119.950 0.112 0.000 2.451 177 F HA -0.152 4.374 4.527 -0.002 0.000 0.299 177 F C 2.557 178.417 175.800 0.101 0.000 1.101 177 F CA 0.286 58.390 58.000 0.172 0.000 1.436 177 F CB 0.196 39.280 39.000 0.141 0.000 1.074 177 F HN 0.260 nan 8.300 nan 0.000 0.553 178 S N 0.595 116.415 115.700 0.200 0.000 2.348 178 S HA -0.186 4.283 4.470 -0.002 0.000 0.221 178 S C 2.125 176.786 174.600 0.100 0.000 1.033 178 S CA 0.942 59.218 58.200 0.126 0.000 1.010 178 S CB -0.537 62.708 63.200 0.075 0.000 0.891 178 S HN 0.317 nan 8.310 nan 0.000 0.442 179 L N 1.043 122.307 121.223 0.069 0.000 1.963 179 L HA -0.233 4.105 4.340 -0.002 0.000 0.220 179 L C 2.612 179.529 176.870 0.078 0.000 1.076 179 L CA 1.797 56.666 54.840 0.048 0.000 0.772 179 L CB -1.067 41.017 42.059 0.043 0.000 0.892 179 L HN 0.333 nan 8.230 nan 0.000 0.435 180 T N -0.690 113.977 114.554 0.189 0.000 2.685 180 T HA -0.325 4.024 4.350 -0.002 0.000 0.268 180 T C 1.787 176.607 174.700 0.200 0.000 1.034 180 T CA 2.052 64.321 62.100 0.282 0.000 1.149 180 T CB -0.224 68.937 68.868 0.487 0.000 0.860 180 T HN 0.296 nan 8.240 nan 0.000 0.449 181 K N 1.173 121.694 120.400 0.201 0.000 2.002 181 K HA -0.167 4.152 4.320 -0.002 0.000 0.209 181 K C 2.386 179.034 176.600 0.080 0.000 1.048 181 K CA 1.674 58.042 56.287 0.136 0.000 0.930 181 K CB -0.190 32.385 32.500 0.126 0.000 0.714 181 K HN 0.273 nan 8.250 nan 0.000 0.438 182 K N 0.838 121.275 120.400 0.063 0.000 2.044 182 K HA -0.194 4.125 4.320 -0.002 0.000 0.210 182 K C 2.074 178.686 176.600 0.019 0.000 1.049 182 K CA 1.937 58.243 56.287 0.032 0.000 0.927 182 K CB -0.247 32.266 32.500 0.020 0.000 0.713 182 K HN 0.230 nan 8.250 nan 0.000 0.443 183 I N 1.227 121.802 120.570 0.009 0.000 2.099 183 I HA -0.305 3.863 4.170 -0.002 0.000 0.239 183 I C 2.652 178.781 176.117 0.020 0.000 1.066 183 I CA 1.406 62.697 61.300 -0.014 0.000 1.324 183 I CB -0.511 37.439 38.000 -0.085 0.000 1.037 183 I HN 0.360 nan 8.210 nan 0.000 0.401 184 A N 0.954 123.804 122.820 0.050 0.000 1.859 184 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 184 A C 2.322 179.928 177.584 0.038 0.000 1.198 184 A CA 1.946 54.018 52.037 0.058 0.000 0.629 184 A CB -1.064 17.984 19.000 0.081 0.000 0.830 184 A HN 0.407 nan 8.150 nan 0.000 0.446 185 I N -0.758 119.832 120.570 0.034 0.000 2.179 185 I HA -0.268 3.901 4.170 -0.002 0.000 0.242 185 I C 2.597 178.723 176.117 0.016 0.000 1.088 185 I CA 1.890 63.203 61.300 0.022 0.000 1.357 185 I CB -0.305 37.707 38.000 0.021 0.000 1.051 185 I HN 0.463 nan 8.210 nan 0.000 0.409 186 E N 0.263 120.471 120.200 0.014 0.000 2.170 186 E HA -0.064 4.284 4.350 -0.002 0.000 0.191 186 E C 2.096 178.701 176.600 0.009 0.000 0.981 186 E CA 0.958 57.363 56.400 0.009 0.000 0.830 186 E CB -0.046 29.657 29.700 0.006 0.000 0.775 186 E HN 0.469 nan 8.360 nan 0.000 0.470 187 A N 0.803 123.630 122.820 0.011 0.000 2.178 187 A HA -0.053 4.266 4.320 -0.002 0.000 0.211 187 A C 0.806 178.400 177.584 0.017 0.000 1.157 187 A CA 0.267 52.312 52.037 0.013 0.000 0.780 187 A CB -0.092 18.917 19.000 0.015 0.000 0.828 187 A HN 0.286 nan 8.150 nan 0.000 0.476 188 E N -0.544 119.667 120.200 0.018 0.000 2.297 188 E HA -0.162 4.187 4.350 -0.002 0.000 0.228 188 E C -0.368 176.248 176.600 0.027 0.000 1.213 188 E CA 0.325 56.736 56.400 0.019 0.000 0.712 188 E CB -1.625 28.083 29.700 0.012 0.000 1.202 188 E HN 0.751 nan 8.360 nan 0.000 0.376 189 V N -1.500 118.436 119.914 0.037 0.000 2.715 189 V HA 0.568 4.687 4.120 -0.002 0.000 0.310 189 V C 0.187 176.317 176.094 0.060 0.000 1.054 189 V CA -1.085 61.245 62.300 0.050 0.000 0.928 189 V CB 1.870 33.729 31.823 0.060 0.000 1.007 189 V HN 0.125 nan 8.190 nan 0.000 0.437 190 K N 2.282 122.722 120.400 0.066 0.000 2.350 190 K HA 0.631 4.950 4.320 -0.002 0.000 0.279 190 K C -0.861 175.795 176.600 0.093 0.000 1.027 190 K CA -0.196 56.136 56.287 0.075 0.000 0.969 190 K CB 1.424 33.965 32.500 0.070 0.000 0.954 190 K HN 0.601 nan 8.250 nan 0.000 0.474 191 V N 4.683 124.659 119.914 0.103 0.000 2.588 191 V HA 0.323 4.442 4.120 -0.002 0.000 0.304 191 V C -0.618 175.540 176.094 0.107 0.000 1.042 191 V CA -0.898 61.473 62.300 0.119 0.000 0.877 191 V CB 1.517 33.426 31.823 0.142 0.000 0.996 191 V HN 0.596 nan 8.190 nan 0.000 0.425 192 L N 4.112 125.384 121.223 0.083 0.000 2.296 192 L HA 0.776 5.115 4.340 -0.002 0.000 0.286 192 L C 0.464 177.334 176.870 -0.001 0.000 1.023 192 L CA -0.416 54.446 54.840 0.036 0.000 0.812 192 L CB 1.697 43.759 42.059 0.006 0.000 1.223 192 L HN 0.771 nan 8.230 nan 0.000 0.421 193 A N 3.331 126.121 122.820 -0.050 0.000 2.309 193 A HA 0.847 5.166 4.320 -0.002 0.000 0.298 193 A C -0.267 177.098 177.584 -0.366 0.000 1.165 193 A CA -0.229 51.670 52.037 -0.231 0.000 0.821 193 A CB 0.964 19.749 19.000 -0.358 0.000 1.102 193 A HN 0.766 nan 8.150 nan 0.000 0.500 194 A N 1.250 123.854 122.820 -0.361 0.000 2.475 194 A HA 0.907 5.226 4.320 -0.002 0.000 0.301 194 A C 0.120 177.623 177.584 -0.135 0.000 1.059 194 A CA -0.099 51.783 52.037 -0.259 0.000 0.710 194 A CB 1.227 20.095 19.000 -0.221 0.000 1.288 194 A HN 2.793 nan 8.150 nan 0.000 0.408 195 G N -0.027 108.722 108.800 -0.085 0.000 3.445 195 G HA2 0.502 4.461 3.960 -0.002 0.000 0.686 195 G HA3 0.502 4.461 3.960 -0.002 0.000 0.686 195 G C 1.136 176.055 174.900 0.031 0.000 1.113 195 G CA 0.679 45.762 45.100 -0.029 0.000 0.974 195 G HN 2.863 nan 8.290 nan 0.000 0.492 196 G N 0.664 109.452 108.800 -0.019 0.000 2.198 196 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.257 196 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.257 196 G C 0.489 175.388 174.900 -0.002 0.000 1.042 196 G CA 0.330 45.421 45.100 -0.015 0.000 0.791 196 G HN 1.667 nan 8.290 nan 0.000 0.502 197 I N 1.584 122.137 120.570 -0.029 0.000 2.213 197 I HA 0.222 4.391 4.170 -0.002 0.000 0.295 197 I C 1.338 177.455 176.117 0.000 0.000 1.172 197 I CA 0.737 62.024 61.300 -0.021 0.000 1.443 197 I CB 0.066 38.029 38.000 -0.062 0.000 1.491 197 I HN 0.172 nan 8.210 nan 0.000 0.652 198 S N 2.732 118.440 115.700 0.013 0.000 2.483 198 S HA 0.117 4.586 4.470 -0.002 0.000 0.221 198 S C 0.925 175.531 174.600 0.010 0.000 1.030 198 S CA 0.501 58.707 58.200 0.011 0.000 0.925 198 S CB 0.431 63.637 63.200 0.011 0.000 0.795 198 S HN 0.781 nan 8.310 nan 0.000 0.511 199 S N -0.604 115.098 115.700 0.003 0.000 2.843 199 S HA 0.448 4.917 4.470 -0.002 0.000 0.301 199 S C 0.164 174.731 174.600 -0.055 0.000 1.206 199 S CA -0.660 57.535 58.200 -0.009 0.000 0.875 199 S CB 0.496 63.697 63.200 0.002 0.000 1.248 199 S HN 0.104 nan 8.310 nan 0.000 0.555 200 E N 0.382 120.543 120.200 -0.064 0.000 2.208 200 E HA -0.070 4.279 4.350 -0.002 0.000 0.193 200 E C 1.501 177.993 176.600 -0.179 0.000 0.988 200 E CA 0.738 57.046 56.400 -0.153 0.000 0.828 200 E CB -0.298 29.378 29.700 -0.039 0.000 0.763 200 E HN 0.616 nan 8.360 nan 0.000 0.478 201 N N -0.142 118.516 118.700 -0.071 0.000 2.309 201 N HA -0.094 4.645 4.740 -0.002 0.000 0.182 201 N C 1.630 177.118 175.510 -0.036 0.000 1.018 201 N CA 1.047 54.074 53.050 -0.038 0.000 0.876 201 N CB 0.222 38.713 38.487 0.007 0.000 0.972 201 N HN -0.097 nan 8.380 nan 0.000 0.434 202 S N -0.161 115.530 115.700 -0.016 0.000 2.362 202 S HA 0.038 4.506 4.470 -0.002 0.000 0.221 202 S C 1.768 176.327 174.600 -0.068 0.000 1.032 202 S CA 0.616 58.877 58.200 0.102 0.000 0.973 202 S CB -0.145 63.148 63.200 0.155 0.000 0.849 202 S HN 0.276 nan 8.310 nan 0.000 0.465 203 L N 1.306 122.381 121.223 -0.248 0.000 2.093 203 L HA -0.053 4.286 4.340 -0.002 0.000 0.208 203 L C 2.467 179.088 176.870 -0.414 0.000 1.085 203 L CA 1.082 55.678 54.840 -0.407 0.000 0.755 203 L CB -0.493 41.119 42.059 -0.745 0.000 0.904 203 L HN 0.168 nan 8.230 nan 0.000 0.435 204 K N -0.100 120.060 120.400 -0.400 0.000 2.009 204 K HA -0.158 4.161 4.320 -0.002 0.000 0.210 204 K C 2.163 178.670 176.600 -0.155 0.000 1.049 204 K CA 2.080 58.279 56.287 -0.146 0.000 0.929 204 K CB -0.407 32.056 32.500 -0.062 0.000 0.714 204 K HN 0.320 nan 8.250 nan 0.000 0.440 205 T N 1.109 115.528 114.554 -0.227 0.000 2.708 205 T HA -0.152 4.196 4.350 -0.002 0.000 0.266 205 T C 1.984 176.321 174.700 -0.605 0.000 1.037 205 T CA 1.421 63.328 62.100 -0.322 0.000 1.146 205 T CB -0.269 68.461 68.868 -0.230 0.000 0.865 205 T HN 0.332 nan 8.240 nan 0.000 0.435 206 A N 1.167 123.460 122.820 -0.879 0.000 1.877 206 A HA -0.193 4.126 4.320 -0.002 0.000 0.216 206 A C 2.293 179.692 177.584 -0.308 0.000 1.186 206 A CA 2.000 53.519 52.037 -0.862 0.000 0.620 206 A CB -0.858 17.813 19.000 -0.549 0.000 0.822 206 A HN 0.466 nan 8.150 nan 0.000 0.443 207 Q N -0.445 119.248 119.800 -0.178 0.000 2.096 207 Q HA -0.175 4.163 4.340 -0.002 0.000 0.204 207 Q C 2.119 178.131 176.000 0.020 0.000 0.982 207 Q CA 2.117 57.907 55.803 -0.021 0.000 0.850 207 Q CB -0.159 28.607 28.738 0.047 0.000 0.901 207 Q HN 0.666 nan 8.270 nan 0.000 0.422 208 K N -1.025 119.343 120.400 -0.053 0.000 2.148 208 K HA -0.073 4.246 4.320 -0.002 0.000 0.204 208 K C 1.596 178.177 176.600 -0.031 0.000 1.050 208 K CA 1.101 57.369 56.287 -0.032 0.000 0.942 208 K CB 0.247 32.718 32.500 -0.047 0.000 0.724 208 K HN 0.112 nan 8.250 nan 0.000 0.446 209 V N -0.174 119.698 119.914 -0.070 0.000 2.878 209 V HA -0.130 3.989 4.120 -0.002 0.000 0.250 209 V C 1.964 178.070 176.094 0.020 0.000 1.075 209 V CA 1.480 63.764 62.300 -0.027 0.000 1.096 209 V CB -0.371 31.431 31.823 -0.036 0.000 0.724 209 V HN 0.409 nan 8.190 nan 0.000 0.467 210 H N 1.135 120.168 119.070 -0.061 0.000 2.390 210 H HA -0.174 4.381 4.556 -0.002 0.000 0.298 210 H C 2.205 177.525 175.328 -0.014 0.000 1.106 210 H CA 2.507 58.539 56.048 -0.026 0.000 1.297 210 H CB -0.141 29.602 29.762 -0.032 0.000 1.375 210 H HN 0.383 nan 8.280 nan 0.000 0.509 211 T N 0.163 114.690 114.554 -0.045 0.000 2.732 211 T HA -0.096 4.252 4.350 -0.002 0.000 0.261 211 T C 1.711 176.366 174.700 -0.074 0.000 1.040 211 T CA 1.333 63.383 62.100 -0.082 0.000 1.145 211 T CB -0.169 68.695 68.868 -0.007 0.000 0.866 211 T HN 0.476 nan 8.240 nan 0.000 0.427 212 E N 0.924 121.102 120.200 -0.037 0.000 2.267 212 E HA -0.111 4.238 4.350 -0.002 0.000 0.197 212 E C 1.876 178.459 176.600 -0.027 0.000 0.998 212 E CA 1.437 57.824 56.400 -0.022 0.000 0.830 212 E CB -0.118 29.580 29.700 -0.002 0.000 0.751 212 E HN 0.616 nan 8.360 nan 0.000 0.491 213 T N -3.100 111.427 114.554 -0.046 0.000 3.134 213 T HA 0.150 4.498 4.350 -0.002 0.000 0.260 213 T C 0.099 174.755 174.700 -0.074 0.000 1.027 213 T CA -0.188 61.888 62.100 -0.039 0.000 0.913 213 T CB -0.352 68.512 68.868 -0.007 0.000 1.046 213 T HN 0.164 nan 8.240 nan 0.000 0.553 214 N N 1.205 119.838 118.700 -0.111 0.000 2.708 214 N HA -0.231 4.508 4.740 -0.002 0.000 0.249 214 N C 0.973 176.369 175.510 -0.189 0.000 1.097 214 N CA 0.331 53.301 53.050 -0.133 0.000 0.710 214 N CB -1.459 36.985 38.487 -0.072 0.000 1.032 214 N HN 0.870 nan 8.380 nan 0.000 0.551 215 G N -0.987 107.616 108.800 -0.329 0.000 2.175 215 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.244 215 G HA3 -0.334 3.624 3.960 -0.002 0.000 0.244 215 G C 0.753 175.614 174.900 -0.065 0.000 0.982 215 G CA 0.331 45.222 45.100 -0.349 0.000 0.641 215 G HN 0.327 nan 8.290 nan 0.000 0.527 216 L N -0.561 120.639 121.223 -0.038 0.000 2.187 216 L HA 0.074 4.413 4.340 -0.002 0.000 0.213 216 L C 1.672 178.586 176.870 0.073 0.000 1.100 216 L CA 0.842 55.697 54.840 0.025 0.000 0.765 216 L CB -0.160 41.912 42.059 0.021 0.000 0.904 216 L HN 0.370 nan 8.230 nan 0.000 0.437 217 L N 0.342 121.622 121.223 0.095 0.000 2.363 217 L HA 0.056 4.395 4.340 -0.002 0.000 0.286 217 L C 1.211 178.236 176.870 0.258 0.000 1.106 217 L CA 0.425 55.365 54.840 0.166 0.000 0.859 217 L CB 0.471 42.639 42.059 0.181 0.000 1.223 217 L HN -0.063 nan 8.230 nan 0.000 0.446 218 K N 3.099 123.607 120.400 0.180 0.000 2.057 218 K HA 0.174 4.493 4.320 -0.002 0.000 0.207 218 K C 0.791 177.445 176.600 0.089 0.000 1.049 218 K CA 1.019 57.401 56.287 0.159 0.000 0.931 218 K CB -0.074 32.485 32.500 0.098 0.000 0.714 218 K HN 0.914 nan 8.250 nan 0.000 0.440 219 G N -0.843 107.998 108.800 0.069 0.000 2.323 219 G HA2 0.273 4.232 3.960 -0.002 0.000 0.291 219 G HA3 0.273 4.232 3.960 -0.002 0.000 0.291 219 G C -1.698 173.213 174.900 0.017 0.000 1.278 219 G CA -0.420 44.685 45.100 0.008 0.000 0.860 219 G HN 0.121 nan 8.290 nan 0.000 0.504 220 V N -1.923 117.985 119.914 -0.010 0.000 2.815 220 V HA 0.881 5.000 4.120 -0.002 0.000 0.314 220 V C -0.298 175.751 176.094 -0.075 0.000 1.064 220 V CA -1.205 61.069 62.300 -0.044 0.000 0.952 220 V CB 1.749 33.563 31.823 -0.014 0.000 1.020 220 V HN 0.789 nan 8.190 nan 0.000 0.439 221 I N 3.212 123.703 120.570 -0.133 0.000 2.312 221 I HA 0.456 4.625 4.170 -0.002 0.000 0.290 221 I C -0.523 175.522 176.117 -0.119 0.000 1.008 221 I CA -0.652 60.554 61.300 -0.156 0.000 1.226 221 I CB 1.810 39.634 38.000 -0.294 0.000 1.371 221 I HN 0.525 nan 8.210 nan 0.000 0.468 222 V N 6.318 126.178 119.914 -0.090 0.000 2.350 222 V HA 0.510 4.629 4.120 -0.002 0.000 0.276 222 V C 0.688 176.811 176.094 0.048 0.000 1.028 222 V CA -0.171 62.111 62.300 -0.031 0.000 0.860 222 V CB 0.751 32.557 31.823 -0.028 0.000 0.990 222 V HN 0.981 nan 8.190 nan 0.000 0.453 223 G N 3.609 112.448 108.800 0.064 0.000 2.531 223 G HA2 0.057 4.016 3.960 -0.002 0.000 0.210 223 G HA3 0.057 4.016 3.960 -0.002 0.000 0.210 223 G C 1.254 176.181 174.900 0.045 0.000 1.547 223 G CA 0.348 45.506 45.100 0.097 0.000 0.740 223 G HN 0.539 nan 8.290 nan 0.000 0.611 224 R N 0.678 121.188 120.500 0.017 0.000 2.132 224 R HA -0.148 4.191 4.340 -0.002 0.000 0.233 224 R C 2.639 178.941 176.300 0.003 0.000 1.125 224 R CA 2.321 58.427 56.100 0.009 0.000 0.914 224 R CB -0.748 29.564 30.300 0.019 0.000 0.845 224 R HN 0.273 nan 8.270 nan 0.000 0.431 225 A N 0.239 123.078 122.820 0.032 0.000 2.019 225 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 225 A C 1.918 179.546 177.584 0.073 0.000 1.164 225 A CA 1.225 53.287 52.037 0.041 0.000 0.644 225 A CB -0.709 18.317 19.000 0.042 0.000 0.805 225 A HN 0.626 nan 8.150 nan 0.000 0.449 226 F N 0.701 120.605 119.950 -0.076 0.000 2.074 226 F HA -0.056 4.470 4.527 -0.002 0.000 0.293 226 F C 1.711 177.437 175.800 -0.123 0.000 1.116 226 F CA 1.588 59.527 58.000 -0.102 0.000 1.212 226 F CB -0.778 38.139 39.000 -0.138 0.000 0.998 226 F HN 0.113 nan 8.300 nan 0.000 0.471 227 L N 0.268 121.040 121.223 -0.752 0.000 2.201 227 L HA -0.132 4.207 4.340 -0.002 0.000 0.212 227 L C 2.101 178.705 176.870 -0.444 0.000 1.105 227 L CA 1.457 55.726 54.840 -0.952 0.000 0.775 227 L CB -0.643 40.755 42.059 -1.102 0.000 0.913 227 L HN 0.245 nan 8.230 nan 0.000 0.440 228 E N -0.640 119.442 120.200 -0.196 0.000 2.452 228 E HA 0.095 4.444 4.350 -0.002 0.000 0.197 228 E C 1.462 178.049 176.600 -0.022 0.000 1.022 228 E CA 0.617 57.002 56.400 -0.025 0.000 0.890 228 E CB 0.578 30.306 29.700 0.047 0.000 0.918 228 E HN 0.496 nan 8.360 nan 0.000 0.496 229 G N 1.426 110.205 108.800 -0.035 0.000 2.176 229 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.232 229 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.232 229 G C 0.934 175.853 174.900 0.031 0.000 0.986 229 G CA 0.292 45.395 45.100 0.006 0.000 0.643 229 G HN 0.221 nan 8.290 nan 0.000 0.522 230 I N 0.400 120.989 120.570 0.031 0.000 2.099 230 I HA -0.021 4.147 4.170 -0.002 0.000 0.239 230 I C 1.478 177.625 176.117 0.049 0.000 1.066 230 I CA 1.364 62.685 61.300 0.035 0.000 1.324 230 I CB -0.150 37.867 38.000 0.030 0.000 1.037 230 I HN 0.160 nan 8.210 nan 0.000 0.401 231 L N 1.461 122.723 121.223 0.065 0.000 2.257 231 L HA 0.254 4.593 4.340 -0.002 0.000 0.290 231 L C 0.413 177.355 176.870 0.121 0.000 1.044 231 L CA -0.617 54.274 54.840 0.085 0.000 0.810 231 L CB 0.817 42.922 42.059 0.076 0.000 1.193 231 L HN 0.256 nan 8.230 nan 0.000 0.425 232 T N -1.172 113.451 114.554 0.114 0.000 2.824 232 T HA 0.228 4.577 4.350 -0.002 0.000 0.277 232 T C 1.469 176.261 174.700 0.153 0.000 0.975 232 T CA -0.403 61.773 62.100 0.127 0.000 0.966 232 T CB 1.591 70.516 68.868 0.096 0.000 1.054 232 T HN 0.355 nan 8.240 nan 0.000 0.533 233 V N -0.939 119.073 119.914 0.164 0.000 2.407 233 V HA -0.114 4.005 4.120 -0.002 0.000 0.248 233 V C 2.432 178.641 176.094 0.192 0.000 1.055 233 V CA 2.032 64.456 62.300 0.206 0.000 1.049 233 V CB -1.390 30.559 31.823 0.210 0.000 0.662 233 V HN 1.027 nan 8.190 nan 0.000 0.455 234 E N 0.595 120.871 120.200 0.127 0.000 2.038 234 E HA -0.201 4.148 4.350 -0.002 0.000 0.195 234 E C 2.177 178.834 176.600 0.095 0.000 1.000 234 E CA 2.222 58.673 56.400 0.086 0.000 0.803 234 E CB -0.163 29.574 29.700 0.063 0.000 0.750 234 E HN 0.488 nan 8.360 nan 0.000 0.448 235 V N 0.945 120.933 119.914 0.124 0.000 2.427 235 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 235 V C 2.450 178.693 176.094 0.249 0.000 1.051 235 V CA 1.839 64.242 62.300 0.172 0.000 1.048 235 V CB -0.370 31.548 31.823 0.160 0.000 0.666 235 V HN 0.367 nan 8.190 nan 0.000 0.456 236 M N -0.671 119.057 119.600 0.214 0.000 2.067 236 M HA -0.233 4.246 4.480 -0.002 0.000 0.260 236 M C 2.250 178.676 176.300 0.209 0.000 1.069 236 M CA 2.032 57.476 55.300 0.239 0.000 1.117 236 M CB -0.506 32.255 32.600 0.268 0.000 1.334 236 M HN 0.114 nan 8.290 nan 0.000 0.407 237 K N -0.355 120.122 120.400 0.127 0.000 2.281 237 K HA -0.178 4.141 4.320 -0.002 0.000 0.203 237 K C 1.961 178.516 176.600 -0.076 0.000 1.046 237 K CA 1.045 57.283 56.287 -0.082 0.000 0.938 237 K CB -0.223 32.185 32.500 -0.154 0.000 0.737 237 K HN 0.216 nan 8.250 nan 0.000 0.458 238 R N -0.207 120.269 120.500 -0.041 0.000 2.152 238 R HA -0.139 4.200 4.340 -0.002 0.000 0.232 238 R C 0.884 176.992 176.300 -0.321 0.000 1.117 238 R CA 1.419 57.405 56.100 -0.191 0.000 0.981 238 R CB 0.036 30.190 30.300 -0.243 0.000 0.870 238 R HN 0.249 nan 8.270 nan 0.000 0.451 239 Y N -1.383 118.888 120.300 -0.049 0.000 2.485 239 Y HA 0.361 4.910 4.550 -0.001 0.000 0.260 239 Y C 0.726 176.571 175.900 -0.093 0.000 1.173 239 Y CA -0.029 58.035 58.100 -0.061 0.000 1.252 239 Y CB 1.092 39.526 38.460 -0.044 0.000 1.123 239 Y HN 0.086 nan 8.280 nan 0.000 0.524 240 A N 0.869 123.681 122.820 -0.014 0.000 3.181 240 A HA 0.648 4.967 4.320 -0.002 0.000 0.293 240 A C 1.188 178.711 177.584 -0.102 0.000 1.346 240 A CA 0.506 52.496 52.037 -0.077 0.000 1.018 240 A CB -1.122 17.809 19.000 -0.115 0.000 1.093 240 A HN 0.425 nan 8.150 nan 0.000 0.629 241 R N 0.000 120.444 120.500 -0.093 0.000 2.786 241 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 241 R CA 0.000 56.047 56.100 -0.088 0.000 0.921 241 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 241 R HN 0.000 nan 8.270 nan 0.000 0.535