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 2qlz_1_B DATA FIRST_RESID 2 DATA SEQUENCE EPDLFYILGN KVRRDLLSHL TCXECYFSLL SSKVSVSSTA VAKHLKIXER DATA SEQUENCE EGVLQSYEKE ERFXXXXKKY YKISIAKSYV FTLTPEXFWY KGLDLGDXEL DATA SEQUENCE RDFEISLSGL DTEPSTLKEX ITDFIKANKE LEKVLEAFKT IESYRSSLXR DATA SEQUENCE KIKEAYLKEI GDXTQLAILH YLLLNGRATV EELSDRLNLK EREVREKISE DATA SEQUENCE XARFVPVKII NDNTVVLDED QILR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.621 176.600 0.035 0.000 1.382 2 E CA 0.000 56.432 56.400 0.054 0.000 0.976 2 E CB 0.000 29.749 29.700 0.082 0.000 0.812 3 P HA 0.237 nan 4.420 nan 0.000 0.287 3 P C -1.214 176.065 177.300 -0.035 0.000 1.281 3 P CA -0.404 62.703 63.100 0.010 0.000 0.781 3 P CB 0.575 32.285 31.700 0.015 0.000 0.903 4 D N 3.628 124.012 120.400 -0.028 0.000 2.435 4 D HA 0.004 4.653 4.640 0.015 0.000 0.230 4 D C 0.914 177.142 176.300 -0.120 0.000 1.215 4 D CA -0.226 53.729 54.000 -0.076 0.000 0.947 4 D CB 0.490 41.304 40.800 0.023 0.000 1.048 4 D HN 0.036 nan 8.370 nan 0.000 0.512 5 L N 3.691 124.699 121.223 -0.358 0.000 2.141 5 L HA -0.123 4.226 4.340 0.015 0.000 0.209 5 L C 1.855 178.551 176.870 -0.289 0.000 1.094 5 L CA 0.951 55.568 54.840 -0.372 0.000 0.763 5 L CB -1.170 40.543 42.059 -0.577 0.000 0.908 5 L HN 0.386 nan 8.230 nan 0.000 0.437 6 F N -0.644 119.148 119.950 -0.263 0.000 2.065 6 F HA -0.302 4.235 4.527 0.016 0.000 0.298 6 F C 2.712 178.445 175.800 -0.112 0.000 1.112 6 F CA 1.535 59.398 58.000 -0.229 0.000 1.212 6 F CB -1.516 37.312 39.000 -0.287 0.000 0.975 6 F HN 0.076 nan 8.300 nan 0.000 0.476 7 Y N 0.539 120.863 120.300 0.040 0.000 2.181 7 Y HA -0.196 4.362 4.550 0.014 0.000 0.288 7 Y C 2.271 178.165 175.900 -0.010 0.000 1.146 7 Y CA 1.183 59.287 58.100 0.006 0.000 1.164 7 Y CB -0.483 37.977 38.460 -0.001 0.000 0.982 7 Y HN -0.074 nan 8.280 nan 0.000 0.515 8 I N 0.564 121.047 120.570 -0.144 0.000 2.163 8 I HA -0.312 3.867 4.170 0.015 0.000 0.243 8 I C 2.254 178.243 176.117 -0.214 0.000 1.085 8 I CA 1.588 62.759 61.300 -0.214 0.000 1.347 8 I CB -1.437 36.513 38.000 -0.083 0.000 1.044 8 I HN 0.341 nan 8.210 nan 0.000 0.408 9 L N 0.019 121.163 121.223 -0.131 0.000 2.554 9 L HA 0.045 4.394 4.340 0.015 0.000 0.226 9 L C 2.373 179.188 176.870 -0.091 0.000 1.137 9 L CA 0.521 55.306 54.840 -0.091 0.000 0.863 9 L CB -0.795 41.242 42.059 -0.037 0.000 0.985 9 L HN 0.248 nan 8.230 nan 0.000 0.451 10 G N -0.179 108.547 108.800 -0.123 0.000 2.471 10 G HA2 -0.199 3.770 3.960 0.015 0.000 0.219 10 G HA3 -0.199 3.770 3.960 0.015 0.000 0.219 10 G C 0.756 175.579 174.900 -0.127 0.000 1.125 10 G CA 0.053 45.090 45.100 -0.106 0.000 0.775 10 G HN 0.301 nan 8.290 nan 0.000 0.548 11 N N 0.426 119.011 118.700 -0.192 0.000 2.438 11 N HA 0.088 4.837 4.740 0.015 0.000 0.282 11 N C 1.437 176.832 175.510 -0.192 0.000 1.037 11 N CA -0.487 52.449 53.050 -0.191 0.000 0.942 11 N CB 1.379 39.712 38.487 -0.256 0.000 1.136 11 N HN 0.098 nan 8.380 nan 0.000 0.481 12 K N 2.930 123.244 120.400 -0.144 0.000 2.296 12 K HA -0.012 4.317 4.320 0.015 0.000 0.200 12 K C 1.055 177.572 176.600 -0.138 0.000 1.048 12 K CA 0.903 57.123 56.287 -0.111 0.000 0.966 12 K CB -0.473 31.988 32.500 -0.065 0.000 0.754 12 K HN 0.324 nan 8.250 nan 0.000 0.466 13 V N 1.882 121.665 119.914 -0.218 0.000 2.427 13 V HA -0.139 3.989 4.120 0.015 0.000 0.248 13 V C 2.595 178.527 176.094 -0.271 0.000 1.051 13 V CA 1.761 63.913 62.300 -0.246 0.000 1.048 13 V CB -0.550 31.077 31.823 -0.327 0.000 0.666 13 V HN 0.339 nan 8.190 nan 0.000 0.456 14 R N -0.506 119.776 120.500 -0.364 0.000 2.115 14 R HA -0.062 4.287 4.340 0.015 0.000 0.230 14 R C 2.551 178.770 176.300 -0.135 0.000 1.111 14 R CA 1.058 57.008 56.100 -0.251 0.000 0.976 14 R CB -0.266 29.875 30.300 -0.264 0.000 0.870 14 R HN 0.431 nan 8.270 nan 0.000 0.445 15 R N 0.412 120.842 120.500 -0.116 0.000 2.073 15 R HA -0.151 4.198 4.340 0.015 0.000 0.234 15 R C 1.777 178.059 176.300 -0.030 0.000 1.134 15 R CA 1.922 57.987 56.100 -0.058 0.000 0.952 15 R CB -0.265 30.008 30.300 -0.045 0.000 0.850 15 R HN 0.137 nan 8.270 nan 0.000 0.433 16 D N 0.191 120.574 120.400 -0.028 0.000 2.097 16 D HA -0.141 4.508 4.640 0.015 0.000 0.195 16 D C 1.907 178.282 176.300 0.126 0.000 0.989 16 D CA 1.076 55.098 54.000 0.037 0.000 0.827 16 D CB 0.001 40.819 40.800 0.031 0.000 0.966 16 D HN 0.076 nan 8.370 nan 0.000 0.456 17 L N -0.101 121.142 121.223 0.033 0.000 1.990 17 L HA -0.216 4.133 4.340 0.015 0.000 0.213 17 L C 2.625 179.518 176.870 0.039 0.000 1.072 17 L CA 0.933 55.786 54.840 0.021 0.000 0.755 17 L CB -0.484 41.540 42.059 -0.058 0.000 0.889 17 L HN 0.194 nan 8.230 nan 0.000 0.432 18 L N -0.502 120.724 121.223 0.006 0.000 2.079 18 L HA -0.215 4.134 4.340 0.015 0.000 0.210 18 L C 2.800 179.692 176.870 0.037 0.000 1.081 18 L CA 1.593 56.445 54.840 0.020 0.000 0.752 18 L CB -0.544 41.517 42.059 0.004 0.000 0.896 18 L HN 0.424 nan 8.230 nan 0.000 0.433 19 S N -1.884 113.817 115.700 0.002 0.000 2.481 19 S HA -0.148 4.331 4.470 0.015 0.000 0.231 19 S C 1.600 176.111 174.600 -0.149 0.000 0.996 19 S CA 0.697 58.877 58.200 -0.033 0.000 0.942 19 S CB -0.363 62.803 63.200 -0.056 0.000 0.768 19 S HN 0.517 nan 8.310 nan 0.000 0.520 20 H N 0.641 119.648 119.070 -0.104 0.000 2.451 20 H HA 0.389 4.954 4.556 0.015 0.000 0.294 20 H C 1.787 177.146 175.328 0.052 0.000 1.028 20 H CA 0.984 56.910 56.048 -0.203 0.000 1.349 20 H CB -0.114 29.424 29.762 -0.373 0.000 1.444 20 H HN 0.238 nan 8.280 nan 0.000 0.538 21 L N -0.037 121.278 121.223 0.154 0.000 2.450 21 L HA -0.131 4.218 4.340 0.015 0.000 0.224 21 L C 1.818 178.763 176.870 0.124 0.000 1.149 21 L CA 0.966 55.891 54.840 0.142 0.000 0.816 21 L CB -0.093 42.031 42.059 0.110 0.000 0.932 21 L HN 0.309 nan 8.230 nan 0.000 0.449 22 T N -1.879 112.744 114.554 0.116 0.000 3.014 22 T HA -0.011 4.348 4.350 0.015 0.000 0.263 22 T C 0.703 175.395 174.700 -0.013 0.000 1.078 22 T CA 0.320 62.479 62.100 0.098 0.000 1.135 22 T CB 0.133 69.099 68.868 0.165 0.000 0.895 22 T HN 0.292 nan 8.240 nan 0.000 0.480 26 C N 0.680 119.813 119.300 -0.279 0.000 2.495 26 C HA 0.250 4.719 4.460 0.015 0.000 0.275 26 C C 0.608 175.273 174.990 -0.542 0.000 1.392 26 C CA 0.067 58.802 59.018 -0.472 0.000 1.766 26 C CB -1.027 26.306 27.740 -0.679 0.000 1.933 26 C HN 0.191 nan 8.230 nan 0.000 0.519 27 Y N -1.965 118.293 120.300 -0.070 0.000 2.509 27 Y HA 0.433 4.991 4.550 0.015 0.000 0.341 27 Y C 0.837 176.707 175.900 -0.050 0.000 1.038 27 Y CA -0.991 57.111 58.100 0.003 0.000 1.089 27 Y CB 0.774 39.317 38.460 0.138 0.000 1.241 27 Y HN -0.088 nan 8.280 nan 0.000 0.468 28 F N 0.312 120.366 119.950 0.173 0.000 2.179 28 F HA -0.067 4.470 4.527 0.017 0.000 0.292 28 F C 1.315 177.150 175.800 0.059 0.000 1.089 28 F CA 0.873 58.922 58.000 0.083 0.000 1.295 28 F CB 0.292 39.323 39.000 0.052 0.000 1.041 28 F HN 0.489 nan 8.300 nan 0.000 0.487 29 S N -0.532 115.311 115.700 0.238 0.000 2.664 29 S HA 0.401 4.880 4.470 0.015 0.000 0.304 29 S C 0.175 174.709 174.600 -0.110 0.000 1.099 29 S CA -0.754 57.478 58.200 0.054 0.000 1.003 29 S CB 1.603 64.793 63.200 -0.018 0.000 1.092 29 S HN 0.188 nan 8.310 nan 0.000 0.525 30 L N 0.265 121.392 121.223 -0.159 0.000 2.591 30 L HA 0.374 4.723 4.340 0.015 0.000 0.228 30 L C -0.251 176.239 176.870 -0.635 0.000 1.133 30 L CA 0.243 54.922 54.840 -0.267 0.000 0.880 30 L CB -0.498 41.527 42.059 -0.058 0.000 1.033 30 L HN 0.432 nan 8.230 nan 0.000 0.450 31 L N -0.774 120.078 121.223 -0.618 0.000 2.362 31 L HA 0.391 4.740 4.340 0.015 0.000 0.271 31 L C 0.069 176.674 176.870 -0.441 0.000 1.002 31 L CA -0.421 54.133 54.840 -0.476 0.000 0.818 31 L CB 2.311 44.251 42.059 -0.198 0.000 1.298 31 L HN -0.086 nan 8.230 nan 0.000 0.420 32 S N 0.124 115.703 115.700 -0.201 0.000 2.576 32 S HA 0.011 4.490 4.470 0.015 0.000 0.276 32 S C 1.228 175.797 174.600 -0.052 0.000 1.339 32 S CA -0.199 57.976 58.200 -0.043 0.000 1.039 32 S CB 1.469 64.696 63.200 0.045 0.000 0.902 32 S HN 0.831 nan 8.310 nan 0.000 0.516 33 S N 2.343 118.026 115.700 -0.028 0.000 2.400 33 S HA -0.141 4.338 4.470 0.015 0.000 0.232 33 S C 1.721 176.309 174.600 -0.021 0.000 1.025 33 S CA 0.933 59.119 58.200 -0.024 0.000 0.993 33 S CB -0.233 62.961 63.200 -0.010 0.000 0.808 33 S HN 0.463 nan 8.310 nan 0.000 0.478 34 K N 0.626 121.016 120.400 -0.016 0.000 2.137 34 K HA 0.278 4.607 4.320 0.015 0.000 0.202 34 K C 1.002 177.592 176.600 -0.016 0.000 1.052 34 K CA 0.691 56.969 56.287 -0.014 0.000 0.961 34 K CB -0.715 31.779 32.500 -0.011 0.000 0.741 34 K HN 0.449 nan 8.250 nan 0.000 0.452 35 V N 3.764 123.666 119.914 -0.019 0.000 2.278 35 V HA -0.007 4.122 4.120 0.015 0.000 0.235 35 V C 0.330 176.410 176.094 -0.023 0.000 1.281 35 V CA 0.158 62.445 62.300 -0.022 0.000 1.351 35 V CB -1.655 30.151 31.823 -0.028 0.000 1.411 35 V HN 0.407 nan 8.190 nan 0.000 0.491 36 S N 3.202 118.892 115.700 -0.016 0.000 2.416 36 S HA 0.629 5.108 4.470 0.015 0.000 0.287 36 S C -0.557 174.040 174.600 -0.005 0.000 1.139 36 S CA -0.592 57.600 58.200 -0.013 0.000 1.058 36 S CB 1.498 64.692 63.200 -0.011 0.000 0.967 36 S HN 0.519 nan 8.310 nan 0.000 0.495 37 V N 2.973 122.886 119.914 -0.003 0.000 2.969 37 V HA 0.671 4.800 4.120 0.015 0.000 0.304 37 V C 0.018 176.117 176.094 0.009 0.000 1.192 37 V CA -0.292 62.015 62.300 0.011 0.000 0.962 37 V CB 2.213 34.053 31.823 0.028 0.000 1.045 37 V HN 1.211 nan 8.190 nan 0.000 0.428 38 S N 4.686 120.392 115.700 0.010 0.000 2.634 38 S HA 0.654 5.133 4.470 0.015 0.000 0.261 38 S C 0.085 174.689 174.600 0.007 0.000 1.271 38 S CA 0.111 58.314 58.200 0.004 0.000 0.985 38 S CB 1.275 64.475 63.200 -0.001 0.000 0.968 38 S HN 1.698 nan 8.310 nan 0.000 0.568 39 S N -0.134 115.568 115.700 0.004 0.000 2.509 39 S HA 0.438 4.917 4.470 0.015 0.000 0.297 39 S C 0.061 174.660 174.600 -0.002 0.000 1.118 39 S CA -0.654 57.549 58.200 0.004 0.000 1.074 39 S CB 1.228 64.436 63.200 0.013 0.000 1.038 39 S HN 0.858 nan 8.310 nan 0.000 0.498 40 T N 1.076 115.625 114.554 -0.009 0.000 3.341 40 T HA 0.414 4.773 4.350 0.015 0.000 0.234 40 T C 1.157 175.830 174.700 -0.045 0.000 0.890 40 T CA 0.036 62.126 62.100 -0.015 0.000 0.952 40 T CB -1.157 67.705 68.868 -0.011 0.000 1.146 40 T HN 0.749 nan 8.240 nan 0.000 0.591 41 A N 0.466 123.262 122.820 -0.040 0.000 1.935 41 A HA 0.183 4.512 4.320 0.015 0.000 0.214 41 A C 2.267 179.820 177.584 -0.051 0.000 1.178 41 A CA 0.762 52.751 52.037 -0.081 0.000 0.640 41 A CB -0.473 18.512 19.000 -0.024 0.000 0.825 41 A HN 0.511 nan 8.150 nan 0.000 0.447 42 V N 0.034 119.970 119.914 0.036 0.000 2.307 42 V HA -0.211 3.918 4.120 0.015 0.000 0.245 42 V C 3.052 179.168 176.094 0.036 0.000 1.045 42 V CA 1.915 64.263 62.300 0.081 0.000 1.024 42 V CB -1.034 30.813 31.823 0.041 0.000 0.651 42 V HN 0.580 nan 8.190 nan 0.000 0.449 43 A N -0.345 122.480 122.820 0.009 0.000 1.902 43 A HA -0.213 4.116 4.320 0.015 0.000 0.217 43 A C 2.442 180.014 177.584 -0.019 0.000 1.181 43 A CA 2.104 54.149 52.037 0.013 0.000 0.623 43 A CB -0.552 18.465 19.000 0.029 0.000 0.818 43 A HN 0.384 nan 8.150 nan 0.000 0.443 44 K N -0.950 119.402 120.400 -0.079 0.000 2.034 44 K HA -0.205 4.124 4.320 0.015 0.000 0.214 44 K C 2.108 178.621 176.600 -0.146 0.000 1.051 44 K CA 1.974 58.173 56.287 -0.146 0.000 0.931 44 K CB -0.975 31.366 32.500 -0.265 0.000 0.715 44 K HN 0.828 nan 8.250 nan 0.000 0.446 45 H N -0.129 118.920 119.070 -0.034 0.000 2.321 45 H HA 0.040 4.604 4.556 0.015 0.000 0.300 45 H C 2.286 177.568 175.328 -0.076 0.000 1.087 45 H CA 1.869 57.882 56.048 -0.058 0.000 1.319 45 H CB -0.485 29.232 29.762 -0.076 0.000 1.379 45 H HN 0.178 nan 8.280 nan 0.000 0.501 46 L N 0.447 121.676 121.223 0.009 0.000 2.012 46 L HA -0.205 4.144 4.340 0.015 0.000 0.210 46 L C 2.661 179.512 176.870 -0.032 0.000 1.073 46 L CA 1.368 56.136 54.840 -0.120 0.000 0.748 46 L CB -0.332 41.565 42.059 -0.270 0.000 0.891 46 L HN 0.087 nan 8.230 nan 0.000 0.431 47 K N 0.436 120.845 120.400 0.015 0.000 2.026 47 K HA -0.047 4.282 4.320 0.015 0.000 0.208 47 K C 0.936 177.559 176.600 0.039 0.000 1.048 47 K CA 0.937 57.247 56.287 0.038 0.000 0.929 47 K CB -0.417 32.100 32.500 0.029 0.000 0.713 47 K HN 0.043 nan 8.250 nan 0.000 0.439 51 R N 1.452 121.976 120.500 0.039 0.000 2.105 51 R HA -0.055 4.293 4.340 0.015 0.000 0.239 51 R C 1.480 177.801 176.300 0.034 0.000 1.135 51 R CA 1.036 57.156 56.100 0.033 0.000 0.967 51 R CB -0.076 30.246 30.300 0.037 0.000 0.861 51 R HN 0.071 nan 8.270 nan 0.000 0.442 52 E N -0.096 120.132 120.200 0.047 0.000 2.511 52 E HA -0.013 4.346 4.350 0.015 0.000 0.196 52 E C 1.010 177.630 176.600 0.033 0.000 1.066 52 E CA 0.686 57.114 56.400 0.046 0.000 0.871 52 E CB 0.212 29.953 29.700 0.068 0.000 0.863 52 E HN 0.590 nan 8.360 nan 0.000 0.520 53 G N 0.735 109.552 108.800 0.029 0.000 2.147 53 G HA2 -0.289 3.680 3.960 0.015 0.000 0.244 53 G HA3 -0.289 3.680 3.960 0.015 0.000 0.244 53 G C 1.055 175.972 174.900 0.029 0.000 1.005 53 G CA 0.496 45.611 45.100 0.025 0.000 0.713 53 G HN 0.280 nan 8.290 nan 0.000 0.515 54 V N -0.440 119.493 119.914 0.031 0.000 2.500 54 V HA 0.326 4.455 4.120 0.015 0.000 0.243 54 V C 1.578 177.698 176.094 0.043 0.000 1.039 54 V CA 1.698 64.016 62.300 0.030 0.000 1.053 54 V CB -0.030 31.804 31.823 0.017 0.000 0.695 54 V HN 0.398 nan 8.190 nan 0.000 0.463 55 L N -0.134 121.117 121.223 0.048 0.000 2.319 55 L HA 0.654 5.003 4.340 0.015 0.000 0.267 55 L C -0.667 176.254 176.870 0.084 0.000 1.011 55 L CA -0.501 54.388 54.840 0.082 0.000 0.818 55 L CB 1.907 44.009 42.059 0.073 0.000 1.316 55 L HN 0.130 nan 8.230 nan 0.000 0.432 56 Q N 1.069 120.929 119.800 0.101 0.000 2.323 56 Q HA 0.455 4.804 4.340 0.015 0.000 0.271 56 Q C -0.970 174.997 176.000 -0.055 0.000 1.048 56 Q CA -0.504 55.287 55.803 -0.020 0.000 0.792 56 Q CB 2.181 30.853 28.738 -0.111 0.000 1.280 56 Q HN 0.661 nan 8.270 nan 0.000 0.441 57 S N 2.516 118.113 115.700 -0.172 0.000 2.617 57 S HA 0.747 5.225 4.470 0.015 0.000 0.283 57 S C -0.993 173.285 174.600 -0.536 0.000 1.189 57 S CA -0.378 57.631 58.200 -0.318 0.000 1.036 57 S CB 0.738 63.777 63.200 -0.269 0.000 1.014 57 S HN 0.511 nan 8.310 nan 0.000 0.522 58 Y N -1.378 118.592 120.300 -0.550 0.000 2.524 58 Y HA 0.592 5.150 4.550 0.013 0.000 0.347 58 Y C 0.379 176.129 175.900 -0.249 0.000 1.005 58 Y CA -0.698 57.133 58.100 -0.449 0.000 1.025 58 Y CB 1.134 39.094 38.460 -0.832 0.000 1.275 58 Y HN 0.882 nan 8.280 nan 0.000 0.460 59 E N 0.201 120.434 120.200 0.055 0.000 2.115 59 E HA 0.593 4.952 4.350 0.015 0.000 0.282 59 E C -0.315 176.374 176.600 0.148 0.000 0.987 59 E CA -0.759 55.685 56.400 0.075 0.000 0.797 59 E CB 0.686 30.404 29.700 0.031 0.000 1.086 59 E HN 0.691 nan 8.360 nan 0.000 0.397 60 K N 2.662 123.164 120.400 0.170 0.000 2.307 60 K HA 0.346 4.675 4.320 0.015 0.000 0.240 60 K C 0.003 176.646 176.600 0.072 0.000 1.214 60 K CA -0.091 56.284 56.287 0.147 0.000 1.149 60 K CB -0.318 32.248 32.500 0.109 0.000 1.668 60 K HN 0.699 nan 8.250 nan 0.000 0.314 61 E N 0.764 121.003 120.200 0.066 0.000 2.266 61 E HA 0.299 4.658 4.350 0.015 0.000 0.277 61 E C -0.863 175.755 176.600 0.028 0.000 1.018 61 E CA -0.200 56.225 56.400 0.041 0.000 0.840 61 E CB 0.930 30.653 29.700 0.038 0.000 1.082 61 E HN 0.483 nan 8.360 nan 0.000 0.395 62 E N 0.672 120.884 120.200 0.020 0.000 2.378 62 E HA 0.325 4.684 4.350 0.015 0.000 0.265 62 E C -1.023 175.584 176.600 0.012 0.000 0.932 62 E CA -0.926 55.482 56.400 0.014 0.000 0.795 62 E CB 1.707 31.413 29.700 0.009 0.000 1.296 62 E HN 0.575 nan 8.360 nan 0.000 0.438 63 R N -0.619 119.887 120.500 0.009 0.000 2.539 63 R HA 0.689 5.037 4.340 0.015 0.000 0.275 63 R C 0.479 176.783 176.300 0.007 0.000 1.077 63 R CA -0.321 55.783 56.100 0.008 0.000 1.097 63 R CB -1.083 29.220 30.300 0.006 0.000 1.018 63 R HN 0.877 nan 8.270 nan 0.000 0.483 70 K N 1.453 121.858 120.400 0.007 0.000 2.379 70 K HA 0.163 4.492 4.320 0.015 0.000 0.284 70 K C -0.606 175.948 176.600 -0.077 0.000 1.044 70 K CA -0.136 56.087 56.287 -0.107 0.000 0.974 70 K CB -0.392 31.988 32.500 -0.199 0.000 0.962 70 K HN 0.450 nan 8.250 nan 0.000 0.474 71 Y N 0.981 121.160 120.300 -0.202 0.000 2.480 71 Y HA 0.696 5.254 4.550 0.013 0.000 0.323 71 Y C -0.723 174.974 175.900 -0.338 0.000 1.267 71 Y CA -1.227 56.751 58.100 -0.202 0.000 1.336 71 Y CB 0.933 39.351 38.460 -0.070 0.000 1.361 71 Y HN 0.577 nan 8.280 nan 0.000 0.518 72 Y N -0.202 120.238 120.300 0.233 0.000 2.492 72 Y HA 0.561 5.119 4.550 0.014 0.000 0.346 72 Y C -0.369 175.673 175.900 0.235 0.000 0.997 72 Y CA -1.264 56.934 58.100 0.164 0.000 1.025 72 Y CB 2.308 40.843 38.460 0.124 0.000 1.263 72 Y HN 0.526 nan 8.280 nan 0.000 0.454 73 K N 2.340 122.976 120.400 0.393 0.000 2.259 73 K HA 0.647 4.976 4.320 0.015 0.000 0.249 73 K C -0.834 175.892 176.600 0.211 0.000 0.942 73 K CA -0.841 55.638 56.287 0.319 0.000 0.816 73 K CB 1.927 34.672 32.500 0.409 0.000 1.155 73 K HN 0.656 nan 8.250 nan 0.000 0.428 74 I N 2.329 122.995 120.570 0.160 0.000 2.379 74 I HA 0.094 4.273 4.170 0.015 0.000 0.290 74 I C 1.157 177.331 176.117 0.095 0.000 1.063 74 I CA 0.356 61.722 61.300 0.111 0.000 1.351 74 I CB 1.468 39.524 38.000 0.092 0.000 1.410 74 I HN 0.655 nan 8.210 nan 0.000 0.505 75 S N 6.362 122.108 115.700 0.076 0.000 2.562 75 S HA 0.183 4.662 4.470 0.015 0.000 0.221 75 S C 0.447 175.079 174.600 0.052 0.000 0.975 75 S CA 0.082 58.318 58.200 0.060 0.000 0.918 75 S CB -0.488 62.738 63.200 0.043 0.000 0.772 75 S HN 0.618 nan 8.310 nan 0.000 0.531 76 I N -2.427 118.176 120.570 0.055 0.000 2.892 76 I HA 0.896 5.075 4.170 0.015 0.000 0.306 76 I C -0.889 175.258 176.117 0.051 0.000 1.078 76 I CA -1.537 59.794 61.300 0.052 0.000 1.032 76 I CB 2.133 40.168 38.000 0.058 0.000 1.229 76 I HN -0.163 nan 8.210 nan 0.000 0.435 77 A N 3.960 126.806 122.820 0.043 0.000 2.815 77 A HA 0.687 5.016 4.320 0.015 0.000 0.318 77 A C -0.640 176.957 177.584 0.021 0.000 1.186 77 A CA -0.542 51.514 52.037 0.030 0.000 0.754 77 A CB 0.326 19.338 19.000 0.019 0.000 1.151 77 A HN 0.714 nan 8.150 nan 0.000 0.452 78 K N 0.588 121.013 120.400 0.041 0.000 2.498 78 K HA 0.656 4.984 4.320 0.015 0.000 0.254 78 K C -0.968 175.670 176.600 0.064 0.000 0.933 78 K CA -0.554 55.758 56.287 0.042 0.000 0.806 78 K CB 2.519 35.085 32.500 0.110 0.000 1.301 78 K HN 0.453 nan 8.250 nan 0.000 0.432 79 S N 1.179 116.872 115.700 -0.011 0.000 2.501 79 S HA 0.564 5.043 4.470 0.015 0.000 0.301 79 S C -1.437 173.215 174.600 0.088 0.000 1.096 79 S CA -0.541 57.688 58.200 0.048 0.000 1.063 79 S CB 0.586 63.663 63.200 -0.206 0.000 1.042 79 S HN 0.379 nan 8.310 nan 0.000 0.494 80 Y N 0.591 121.023 120.300 0.219 0.000 2.536 80 Y HA 0.668 5.228 4.550 0.016 0.000 0.347 80 Y C -0.371 175.694 175.900 0.276 0.000 1.000 80 Y CA -0.642 57.592 58.100 0.223 0.000 1.051 80 Y CB 1.779 40.320 38.460 0.136 0.000 1.259 80 Y HN 0.370 nan 8.280 nan 0.000 0.468 81 V N 4.388 124.530 119.914 0.381 0.000 2.760 81 V HA 0.611 4.740 4.120 0.015 0.000 0.309 81 V C -1.345 174.804 176.094 0.091 0.000 1.077 81 V CA -0.886 61.490 62.300 0.127 0.000 0.910 81 V CB 1.923 33.770 31.823 0.041 0.000 1.008 81 V HN 0.605 nan 8.190 nan 0.000 0.424 82 F N 1.524 121.327 119.950 -0.245 0.000 2.668 82 F HA 0.873 5.409 4.527 0.014 0.000 0.309 82 F C -0.803 174.760 175.800 -0.394 0.000 1.117 82 F CA -0.600 57.156 58.000 -0.408 0.000 0.951 82 F CB 2.027 41.058 39.000 0.052 0.000 1.323 82 F HN 0.295 nan 8.300 nan 0.000 0.451 83 T N 3.070 117.449 114.554 -0.292 0.000 2.916 83 T HA 0.638 4.996 4.350 0.015 0.000 0.298 83 T C -2.018 172.817 174.700 0.225 0.000 1.031 83 T CA -0.449 61.591 62.100 -0.100 0.000 0.993 83 T CB 1.755 70.588 68.868 -0.058 0.000 1.045 83 T HN 0.773 nan 8.240 nan 0.000 0.454 84 L N 4.114 125.460 121.223 0.206 0.000 2.406 84 L HA 0.729 5.078 4.340 0.015 0.000 0.270 84 L C 0.036 176.985 176.870 0.132 0.000 0.982 84 L CA 0.034 55.004 54.840 0.217 0.000 0.843 84 L CB 1.232 43.376 42.059 0.142 0.000 1.225 84 L HN 0.896 nan 8.230 nan 0.000 0.412 85 T N 1.245 115.891 114.554 0.153 0.000 2.858 85 T HA 0.675 5.034 4.350 0.015 0.000 0.285 85 T C -2.001 172.760 174.700 0.101 0.000 1.052 85 T CA -1.304 60.862 62.100 0.109 0.000 1.009 85 T CB 1.229 70.166 68.868 0.115 0.000 1.241 85 T HN 0.380 nan 8.240 nan 0.000 0.542 86 P HA 0.173 nan 4.420 nan 0.000 0.226 86 P C 0.171 177.520 177.300 0.082 0.000 1.153 86 P CA 0.753 63.892 63.100 0.065 0.000 0.777 86 P CB 0.141 31.868 31.700 0.046 0.000 0.794 90 W N 6.658 127.755 121.300 -0.338 0.000 3.118 90 W HA 0.748 5.415 4.660 0.013 0.000 0.328 90 W C -2.489 173.953 176.519 -0.129 0.000 1.239 90 W CA -1.448 55.649 57.345 -0.413 0.000 1.176 90 W CB 1.039 30.398 29.460 -0.168 0.000 1.433 90 W HN 0.778 nan 8.180 nan 0.000 0.562 91 Y N 0.014 120.291 120.300 -0.038 0.000 2.597 91 Y HA 0.807 5.365 4.550 0.014 0.000 0.340 91 Y C -1.547 174.532 175.900 0.298 0.000 1.097 91 Y CA -1.675 56.434 58.100 0.016 0.000 1.037 91 Y CB 2.010 40.602 38.460 0.221 0.000 1.305 91 Y HN 0.571 nan 8.280 nan 0.000 0.463 92 K N 1.199 121.856 120.400 0.428 0.000 2.550 92 K HA 0.630 4.959 4.320 0.015 0.000 0.252 92 K C -1.131 175.471 176.600 0.003 0.000 0.943 92 K CA -0.665 55.789 56.287 0.278 0.000 0.806 92 K CB 2.097 34.816 32.500 0.365 0.000 1.289 92 K HN 1.194 nan 8.250 nan 0.000 0.435 93 G N 3.286 111.886 108.800 -0.334 0.000 2.389 93 G HA2 0.634 4.603 3.960 0.015 0.000 0.317 93 G HA3 0.634 4.603 3.960 0.015 0.000 0.317 93 G C -1.072 173.589 174.900 -0.398 0.000 1.137 93 G CA -0.737 43.756 45.100 -1.011 0.000 0.870 93 G HN 0.431 nan 8.290 nan 0.000 0.496 94 L N 1.632 122.653 121.223 -0.336 0.000 2.376 94 L HA 0.317 4.666 4.340 0.015 0.000 0.275 94 L C -0.878 175.919 176.870 -0.122 0.000 0.987 94 L CA -1.054 53.698 54.840 -0.147 0.000 0.828 94 L CB 2.270 44.281 42.059 -0.080 0.000 1.249 94 L HN 0.358 nan 8.230 nan 0.000 0.409 95 D N 4.425 124.779 120.400 -0.076 0.000 2.371 95 D HA 0.301 4.950 4.640 0.015 0.000 0.256 95 D C -0.105 176.169 176.300 -0.043 0.000 1.193 95 D CA 0.155 54.127 54.000 -0.046 0.000 0.881 95 D CB 1.562 42.348 40.800 -0.023 0.000 1.143 95 D HN 0.277 nan 8.370 nan 0.000 0.473 96 L N 1.043 122.242 121.223 -0.041 0.000 2.399 96 L HA 0.532 4.881 4.340 0.015 0.000 0.266 96 L C 1.548 178.409 176.870 -0.015 0.000 1.114 96 L CA -0.169 54.647 54.840 -0.041 0.000 0.804 96 L CB 1.490 43.517 42.059 -0.053 0.000 1.146 96 L HN 0.655 nan 8.230 nan 0.000 0.451 97 G N 0.995 109.791 108.800 -0.007 0.000 4.040 97 G HA2 0.010 3.979 3.960 0.015 0.000 0.192 97 G HA3 0.010 3.979 3.960 0.015 0.000 0.192 97 G C -0.747 174.164 174.900 0.019 0.000 0.963 97 G CA 0.360 45.464 45.100 0.007 0.000 0.886 97 G HN 0.719 nan 8.290 nan 0.000 0.333 101 L N 3.166 124.404 121.223 0.025 0.000 2.416 101 L HA 0.504 4.853 4.340 0.015 0.000 0.272 101 L C 0.255 177.084 176.870 -0.069 0.000 1.161 101 L CA 0.085 54.921 54.840 -0.007 0.000 0.845 101 L CB 0.506 42.543 42.059 -0.037 0.000 1.119 101 L HN 0.455 nan 8.230 nan 0.000 0.464 102 R N 1.023 121.452 120.500 -0.119 0.000 2.629 102 R HA 0.295 4.644 4.340 0.015 0.000 0.266 102 R C -1.693 174.388 176.300 -0.365 0.000 1.051 102 R CA -0.603 55.291 56.100 -0.343 0.000 0.895 102 R CB 1.352 31.262 30.300 -0.649 0.000 1.246 102 R HN 0.386 nan 8.270 nan 0.000 0.459 103 D N 3.656 123.850 120.400 -0.344 0.000 2.638 103 D HA 0.202 4.851 4.640 0.015 0.000 0.245 103 D C -0.453 175.759 176.300 -0.147 0.000 1.176 103 D CA 0.023 53.922 54.000 -0.168 0.000 0.996 103 D CB -0.238 40.502 40.800 -0.100 0.000 1.012 103 D HN 0.250 nan 8.370 nan 0.000 0.515 104 F N 0.967 120.911 119.950 -0.011 0.000 2.602 104 F HA 0.083 4.617 4.527 0.011 0.000 0.367 104 F C 1.361 177.158 175.800 -0.005 0.000 1.126 104 F CA 0.187 58.184 58.000 -0.004 0.000 1.321 104 F CB 0.632 39.635 39.000 0.005 0.000 1.094 104 F HN -0.015 nan 8.300 nan 0.000 0.594 105 E N 2.839 123.143 120.200 0.172 0.000 2.199 105 E HA 0.419 4.778 4.350 0.015 0.000 0.265 105 E C -1.293 175.365 176.600 0.096 0.000 0.882 105 E CA -0.502 55.958 56.400 0.100 0.000 0.759 105 E CB 0.766 30.495 29.700 0.048 0.000 1.148 105 E HN 0.265 nan 8.360 nan 0.000 0.412 106 I N 3.227 123.836 120.570 0.066 0.000 2.306 106 I HA 0.219 4.398 4.170 0.015 0.000 0.288 106 I C 0.085 176.212 176.117 0.017 0.000 1.036 106 I CA -0.441 60.880 61.300 0.036 0.000 1.221 106 I CB 0.711 38.722 38.000 0.017 0.000 1.385 106 I HN 0.365 nan 8.210 nan 0.000 0.472 107 S N 6.796 122.502 115.700 0.010 0.000 2.835 107 S HA 0.426 4.905 4.470 0.015 0.000 0.286 107 S C 1.079 175.673 174.600 -0.010 0.000 1.194 107 S CA -0.479 57.722 58.200 0.002 0.000 1.031 107 S CB -0.026 63.176 63.200 0.003 0.000 1.216 107 S HN 0.548 nan 8.310 nan 0.000 0.502 108 L N 2.898 124.114 121.223 -0.012 0.000 2.408 108 L HA 0.173 4.522 4.340 0.015 0.000 0.215 108 L C 1.344 178.203 176.870 -0.018 0.000 1.081 108 L CA -0.064 54.764 54.840 -0.021 0.000 0.840 108 L CB -0.299 41.746 42.059 -0.023 0.000 1.002 108 L HN 0.616 nan 8.230 nan 0.000 0.468 109 S N 0.664 116.358 115.700 -0.012 0.000 2.537 109 S HA 0.311 4.790 4.470 0.015 0.000 0.286 109 S C 1.096 175.690 174.600 -0.010 0.000 1.299 109 S CA 0.105 58.300 58.200 -0.009 0.000 1.067 109 S CB 0.857 64.053 63.200 -0.006 0.000 0.864 109 S HN 0.499 nan 8.310 nan 0.000 0.494 110 G N 2.560 111.354 108.800 -0.009 0.000 2.314 110 G HA2 -0.198 3.771 3.960 0.015 0.000 0.292 110 G HA3 -0.198 3.771 3.960 0.015 0.000 0.292 110 G C -0.279 174.614 174.900 -0.012 0.000 1.059 110 G CA 0.118 45.213 45.100 -0.009 0.000 0.982 110 G HN 0.833 nan 8.290 nan 0.000 0.505 111 L N 0.234 121.447 121.223 -0.017 0.000 2.295 111 L HA 0.374 4.723 4.340 0.015 0.000 0.285 111 L C 0.543 177.404 176.870 -0.015 0.000 1.035 111 L CA -1.067 53.760 54.840 -0.022 0.000 0.806 111 L CB 1.291 43.327 42.059 -0.037 0.000 1.214 111 L HN 0.231 nan 8.230 nan 0.000 0.426 112 D N 1.272 121.666 120.400 -0.010 0.000 2.493 112 D HA -0.079 4.570 4.640 0.015 0.000 0.240 112 D C 0.868 177.167 176.300 -0.001 0.000 1.142 112 D CA 0.461 54.460 54.000 -0.003 0.000 0.872 112 D CB 1.332 42.134 40.800 0.003 0.000 1.173 112 D HN 0.597 nan 8.370 nan 0.000 0.467 113 T N 1.981 116.536 114.554 0.001 0.000 3.037 113 T HA 0.090 4.449 4.350 0.015 0.000 0.252 113 T C 0.121 174.826 174.700 0.009 0.000 1.073 113 T CA 0.247 62.349 62.100 0.004 0.000 1.091 113 T CB 0.063 68.932 68.868 0.002 0.000 0.935 113 T HN 0.474 nan 8.240 nan 0.000 0.488 114 E N 2.404 122.610 120.200 0.010 0.000 3.117 114 E HA 0.301 4.660 4.350 0.015 0.000 0.262 114 E C -2.843 173.765 176.600 0.013 0.000 1.202 114 E CA -1.612 54.795 56.400 0.012 0.000 0.853 114 E CB 1.712 31.417 29.700 0.009 0.000 1.426 114 E HN 0.350 nan 8.360 nan 0.000 0.387 115 P HA 0.151 nan 4.420 nan 0.000 0.279 115 P C 0.225 177.535 177.300 0.016 0.000 1.239 115 P CA -0.272 62.839 63.100 0.018 0.000 0.789 115 P CB 1.567 33.282 31.700 0.026 0.000 0.933 116 S N 0.028 115.736 115.700 0.013 0.000 2.388 116 S HA 0.017 4.496 4.470 0.015 0.000 0.223 116 S C 0.974 175.580 174.600 0.011 0.000 1.034 116 S CA 0.829 59.036 58.200 0.011 0.000 0.963 116 S CB -0.487 62.718 63.200 0.008 0.000 0.827 116 S HN 0.737 nan 8.310 nan 0.000 0.481 117 T N -0.387 114.173 114.554 0.011 0.000 2.932 117 T HA 0.583 4.942 4.350 0.015 0.000 0.289 117 T C 0.786 175.493 174.700 0.011 0.000 1.039 117 T CA -0.824 61.282 62.100 0.009 0.000 1.024 117 T CB 1.475 70.347 68.868 0.007 0.000 1.090 117 T HN -0.060 nan 8.240 nan 0.000 0.496 118 L N 1.471 122.699 121.223 0.007 0.000 2.013 118 L HA -0.018 4.331 4.340 0.015 0.000 0.212 118 L C 2.763 179.637 176.870 0.007 0.000 1.073 118 L CA 2.319 57.162 54.840 0.005 0.000 0.753 118 L CB -1.154 40.904 42.059 -0.002 0.000 0.890 118 L HN 0.773 nan 8.230 nan 0.000 0.432 119 K N -0.173 120.231 120.400 0.006 0.000 2.044 119 K HA -0.153 4.176 4.320 0.015 0.000 0.210 119 K C 1.128 177.737 176.600 0.015 0.000 1.049 119 K CA 1.468 57.760 56.287 0.008 0.000 0.927 119 K CB -0.572 31.931 32.500 0.005 0.000 0.713 119 K HN 0.719 nan 8.250 nan 0.000 0.443 123 T N 0.925 115.513 114.554 0.057 0.000 2.708 123 T HA -0.144 4.215 4.350 0.015 0.000 0.266 123 T C 1.248 175.979 174.700 0.052 0.000 1.037 123 T CA 2.030 64.156 62.100 0.045 0.000 1.146 123 T CB -0.223 68.661 68.868 0.026 0.000 0.865 123 T HN 0.223 nan 8.240 nan 0.000 0.435 124 D N 0.254 120.690 120.400 0.059 0.000 2.144 124 D HA 0.005 4.654 4.640 0.015 0.000 0.200 124 D C 1.675 177.995 176.300 0.032 0.000 0.978 124 D CA 0.558 54.581 54.000 0.038 0.000 0.833 124 D CB -0.433 40.389 40.800 0.036 0.000 0.961 124 D HN 0.319 nan 8.370 nan 0.000 0.470 125 F N 0.894 120.829 119.950 -0.024 0.000 2.134 125 F HA -0.085 4.451 4.527 0.015 0.000 0.299 125 F C 2.186 177.958 175.800 -0.048 0.000 1.097 125 F CA 0.981 58.961 58.000 -0.034 0.000 1.264 125 F CB -0.012 38.967 39.000 -0.035 0.000 1.001 125 F HN -0.135 nan 8.300 nan 0.000 0.479 126 I N -0.105 120.561 120.570 0.160 0.000 2.439 126 I HA -0.270 3.909 4.170 0.015 0.000 0.251 126 I C 2.136 178.245 176.117 -0.013 0.000 1.139 126 I CA 1.179 62.524 61.300 0.075 0.000 1.438 126 I CB -0.351 37.689 38.000 0.067 0.000 1.085 126 I HN 0.035 nan 8.210 nan 0.000 0.427 127 K N 0.807 121.193 120.400 -0.024 0.000 2.057 127 K HA -0.134 4.195 4.320 0.015 0.000 0.207 127 K C 2.267 178.814 176.600 -0.089 0.000 1.049 127 K CA 1.497 57.757 56.287 -0.045 0.000 0.931 127 K CB -0.288 32.193 32.500 -0.032 0.000 0.714 127 K HN 0.300 nan 8.250 nan 0.000 0.440 128 A N 1.905 124.632 122.820 -0.155 0.000 1.902 128 A HA -0.206 4.123 4.320 0.015 0.000 0.217 128 A C 1.765 179.212 177.584 -0.228 0.000 1.181 128 A CA 1.728 53.630 52.037 -0.226 0.000 0.623 128 A CB -0.559 18.216 19.000 -0.375 0.000 0.818 128 A HN 0.231 nan 8.150 nan 0.000 0.443 129 N N 0.219 118.777 118.700 -0.237 0.000 2.205 129 N HA -0.135 4.614 4.740 0.015 0.000 0.186 129 N C 1.541 176.980 175.510 -0.119 0.000 1.015 129 N CA 1.331 54.272 53.050 -0.182 0.000 0.862 129 N CB -0.199 38.225 38.487 -0.104 0.000 0.986 129 N HN 0.406 nan 8.380 nan 0.000 0.429 130 K N 0.898 121.248 120.400 -0.083 0.000 2.103 130 K HA -0.015 4.314 4.320 0.015 0.000 0.204 130 K C 1.575 178.152 176.600 -0.040 0.000 1.052 130 K CA 0.751 57.009 56.287 -0.049 0.000 0.945 130 K CB -0.066 32.415 32.500 -0.031 0.000 0.722 130 K HN 0.261 nan 8.250 nan 0.000 0.443 131 E N 1.109 121.277 120.200 -0.054 0.000 2.107 131 E HA -0.118 4.241 4.350 0.015 0.000 0.191 131 E C 2.050 178.623 176.600 -0.045 0.000 0.982 131 E CA 0.355 56.732 56.400 -0.039 0.000 0.809 131 E CB -0.445 29.227 29.700 -0.045 0.000 0.756 131 E HN 0.091 nan 8.360 nan 0.000 0.459 132 L N 1.991 123.170 121.223 -0.074 0.000 2.012 132 L HA -0.198 4.151 4.340 0.015 0.000 0.210 132 L C 1.917 178.762 176.870 -0.042 0.000 1.073 132 L CA 1.874 56.674 54.840 -0.066 0.000 0.748 132 L CB -0.469 41.514 42.059 -0.128 0.000 0.891 132 L HN 0.049 nan 8.230 nan 0.000 0.431 133 E N -0.705 119.466 120.200 -0.050 0.000 2.097 133 E HA -0.252 4.107 4.350 0.015 0.000 0.196 133 E C 2.105 178.697 176.600 -0.012 0.000 1.000 133 E CA 1.318 57.703 56.400 -0.024 0.000 0.804 133 E CB -0.131 29.558 29.700 -0.018 0.000 0.740 133 E HN 0.418 nan 8.360 nan 0.000 0.454 134 K N 0.562 120.959 120.400 -0.004 0.000 2.057 134 K HA -0.100 4.229 4.320 0.015 0.000 0.206 134 K C 2.285 178.806 176.600 -0.132 0.000 1.050 134 K CA 0.680 56.968 56.287 0.002 0.000 0.935 134 K CB -0.481 32.065 32.500 0.077 0.000 0.715 134 K HN 0.055 nan 8.250 nan 0.000 0.439 135 V N 2.386 122.253 119.914 -0.078 0.000 2.252 135 V HA -0.269 3.860 4.120 0.015 0.000 0.249 135 V C 2.496 178.551 176.094 -0.065 0.000 1.056 135 V CA 1.706 63.958 62.300 -0.081 0.000 1.022 135 V CB -0.519 31.281 31.823 -0.039 0.000 0.641 135 V HN 0.241 nan 8.190 nan 0.000 0.445 136 L N -0.379 120.841 121.223 -0.005 0.000 2.079 136 L HA -0.196 4.153 4.340 0.015 0.000 0.210 136 L C 2.640 179.504 176.870 -0.009 0.000 1.081 136 L CA 1.730 56.615 54.840 0.074 0.000 0.752 136 L CB -0.667 41.454 42.059 0.104 0.000 0.896 136 L HN 0.372 nan 8.230 nan 0.000 0.433 137 E N 0.667 120.786 120.200 -0.135 0.000 2.072 137 E HA -0.160 4.199 4.350 0.015 0.000 0.191 137 E C 2.146 178.396 176.600 -0.585 0.000 0.985 137 E CA 1.510 57.771 56.400 -0.233 0.000 0.801 137 E CB -0.110 29.532 29.700 -0.096 0.000 0.750 137 E HN 0.355 nan 8.360 nan 0.000 0.452 138 A N -0.364 121.866 122.820 -0.983 0.000 1.969 138 A HA -0.100 4.229 4.320 0.015 0.000 0.218 138 A C 2.107 179.546 177.584 -0.241 0.000 1.169 138 A CA 1.180 52.638 52.037 -0.965 0.000 0.635 138 A CB -0.759 17.773 19.000 -0.780 0.000 0.810 138 A HN 0.403 nan 8.150 nan 0.000 0.445 139 F N 0.702 120.499 119.950 -0.255 0.000 2.163 139 F HA -0.030 4.509 4.527 0.020 0.000 0.297 139 F C 2.049 177.804 175.800 -0.074 0.000 1.094 139 F CA 1.808 59.737 58.000 -0.119 0.000 1.290 139 F CB -0.374 38.578 39.000 -0.079 0.000 1.017 139 F HN 0.197 nan 8.300 nan 0.000 0.483 140 K N -0.394 119.892 120.400 -0.189 0.000 2.044 140 K HA -0.192 4.137 4.320 0.015 0.000 0.210 140 K C 1.908 178.421 176.600 -0.145 0.000 1.049 140 K CA 2.292 58.452 56.287 -0.211 0.000 0.927 140 K CB -0.406 32.040 32.500 -0.090 0.000 0.713 140 K HN 0.303 nan 8.250 nan 0.000 0.443 141 T N 1.071 115.581 114.554 -0.074 0.000 2.737 141 T HA -0.074 4.285 4.350 0.015 0.000 0.265 141 T C 1.845 176.566 174.700 0.036 0.000 1.038 141 T CA 1.505 63.624 62.100 0.032 0.000 1.144 141 T CB -0.168 68.799 68.868 0.165 0.000 0.866 141 T HN 0.177 nan 8.240 nan 0.000 0.434 142 I N 0.988 121.559 120.570 0.001 0.000 2.286 142 I HA -0.124 4.055 4.170 0.015 0.000 0.248 142 I C 2.706 178.842 176.117 0.032 0.000 1.115 142 I CA 1.082 62.409 61.300 0.045 0.000 1.392 142 I CB -0.307 37.725 38.000 0.054 0.000 1.065 142 I HN 0.142 nan 8.210 nan 0.000 0.418 143 E N 0.547 120.666 120.200 -0.134 0.000 2.152 143 E HA -0.100 4.258 4.350 0.015 0.000 0.192 143 E C 2.380 178.930 176.600 -0.084 0.000 0.983 143 E CA 0.966 57.260 56.400 -0.177 0.000 0.818 143 E CB -0.149 29.286 29.700 -0.443 0.000 0.758 143 E HN 0.378 nan 8.360 nan 0.000 0.467 144 S N 0.631 116.300 115.700 -0.052 0.000 2.368 144 S HA -0.156 4.323 4.470 0.015 0.000 0.224 144 S C 1.831 176.457 174.600 0.044 0.000 1.029 144 S CA 0.952 59.149 58.200 -0.004 0.000 0.988 144 S CB -0.389 62.819 63.200 0.013 0.000 0.838 144 S HN 0.348 nan 8.310 nan 0.000 0.462 145 Y N 2.456 122.739 120.300 -0.028 0.000 2.163 145 Y HA -0.091 4.462 4.550 0.004 0.000 0.288 145 Y C 2.352 178.246 175.900 -0.010 0.000 1.136 145 Y CA 1.446 59.541 58.100 -0.009 0.000 1.147 145 Y CB -0.215 38.248 38.460 0.004 0.000 0.987 145 Y HN 0.043 nan 8.280 nan 0.000 0.509 146 R N -0.838 119.681 120.500 0.032 0.000 2.096 146 R HA -0.153 4.196 4.340 0.015 0.000 0.235 146 R C 2.700 178.942 176.300 -0.097 0.000 1.127 146 R CA 1.383 57.455 56.100 -0.047 0.000 0.968 146 R CB -0.557 29.759 30.300 0.027 0.000 0.861 146 R HN 0.241 nan 8.270 nan 0.000 0.440 147 S N -0.049 115.609 115.700 -0.069 0.000 2.371 147 S HA -0.095 4.384 4.470 0.015 0.000 0.224 147 S C 1.931 176.492 174.600 -0.066 0.000 1.029 147 S CA 1.370 59.541 58.200 -0.048 0.000 0.978 147 S CB -0.060 63.123 63.200 -0.028 0.000 0.833 147 S HN 0.248 nan 8.310 nan 0.000 0.466 148 S N 1.220 116.860 115.700 -0.100 0.000 2.359 148 S HA -0.058 4.421 4.470 0.015 0.000 0.223 148 S C 0.923 175.432 174.600 -0.152 0.000 1.039 148 S CA 0.860 58.991 58.200 -0.115 0.000 1.042 148 S CB -0.549 62.571 63.200 -0.133 0.000 0.915 148 S HN 0.471 nan 8.310 nan 0.000 0.439 152 K N 1.094 121.477 120.400 -0.028 0.000 2.026 152 K HA 0.033 4.362 4.320 0.015 0.000 0.208 152 K C 2.008 178.606 176.600 -0.003 0.000 1.048 152 K CA 1.889 58.162 56.287 -0.024 0.000 0.929 152 K CB -0.077 32.398 32.500 -0.041 0.000 0.713 152 K HN 0.179 nan 8.250 nan 0.000 0.439 153 I N 1.367 121.941 120.570 0.006 0.000 2.163 153 I HA -0.349 3.830 4.170 0.015 0.000 0.243 153 I C 2.113 178.268 176.117 0.064 0.000 1.085 153 I CA 1.485 62.812 61.300 0.044 0.000 1.347 153 I CB -0.162 37.866 38.000 0.046 0.000 1.044 153 I HN 0.136 nan 8.210 nan 0.000 0.408 154 K N 0.128 120.546 120.400 0.031 0.000 2.063 154 K HA -0.219 4.109 4.320 0.015 0.000 0.208 154 K C 2.190 178.797 176.600 0.012 0.000 1.048 154 K CA 1.303 57.593 56.287 0.005 0.000 0.928 154 K CB -0.092 32.390 32.500 -0.031 0.000 0.713 154 K HN 0.149 nan 8.250 nan 0.000 0.442 155 E N 0.333 120.534 120.200 0.001 0.000 2.072 155 E HA -0.068 4.291 4.350 0.015 0.000 0.190 155 E C 1.933 178.530 176.600 -0.005 0.000 0.982 155 E CA 1.167 57.561 56.400 -0.011 0.000 0.803 155 E CB -0.086 29.602 29.700 -0.019 0.000 0.755 155 E HN 0.287 nan 8.360 nan 0.000 0.453 156 A N -0.350 122.474 122.820 0.006 0.000 1.969 156 A HA -0.175 4.154 4.320 0.015 0.000 0.218 156 A C 2.123 179.691 177.584 -0.027 0.000 1.169 156 A CA 1.117 53.147 52.037 -0.012 0.000 0.635 156 A CB -0.690 18.309 19.000 -0.003 0.000 0.810 156 A HN 0.344 nan 8.150 nan 0.000 0.445 157 Y N -0.653 119.597 120.300 -0.083 0.000 2.220 157 Y HA -0.076 4.481 4.550 0.013 0.000 0.291 157 Y C 2.093 177.913 175.900 -0.134 0.000 1.129 157 Y CA 1.476 59.507 58.100 -0.114 0.000 1.161 157 Y CB -0.097 38.306 38.460 -0.094 0.000 0.997 157 Y HN 0.298 nan 8.280 nan 0.000 0.522 158 L N 1.344 122.610 121.223 0.072 0.000 1.970 158 L HA -0.181 4.168 4.340 0.015 0.000 0.212 158 L C 2.395 179.225 176.870 -0.068 0.000 1.071 158 L CA 3.075 57.913 54.840 -0.003 0.000 0.751 158 L CB -1.335 40.711 42.059 -0.022 0.000 0.889 158 L HN 0.170 nan 8.230 nan 0.000 0.432 159 K N -0.557 119.798 120.400 -0.075 0.000 2.031 159 K HA -0.140 4.189 4.320 0.015 0.000 0.205 159 K C 2.169 178.691 176.600 -0.131 0.000 1.049 159 K CA 1.606 57.841 56.287 -0.087 0.000 0.939 159 K CB -1.064 31.395 32.500 -0.067 0.000 0.717 159 K HN 0.624 nan 8.250 nan 0.000 0.438 160 E N -1.112 118.982 120.200 -0.178 0.000 2.152 160 E HA 0.039 4.398 4.350 0.015 0.000 0.192 160 E C 1.554 177.935 176.600 -0.365 0.000 0.983 160 E CA 1.244 57.501 56.400 -0.239 0.000 0.818 160 E CB 0.032 29.582 29.700 -0.249 0.000 0.758 160 E HN 0.633 nan 8.360 nan 0.000 0.467 161 I N -3.116 117.177 120.570 -0.462 0.000 3.878 161 I HA 0.242 4.421 4.170 0.015 0.000 0.273 161 I C 1.413 177.343 176.117 -0.312 0.000 1.165 161 I CA 0.486 61.424 61.300 -0.604 0.000 1.360 161 I CB 1.229 38.513 38.000 -1.194 0.000 1.539 161 I HN 0.201 nan 8.210 nan 0.000 0.447 162 G N 1.224 109.916 108.800 -0.181 0.000 2.195 162 G HA2 -0.240 3.729 3.960 0.015 0.000 0.224 162 G HA3 -0.240 3.729 3.960 0.015 0.000 0.224 162 G C -0.075 174.815 174.900 -0.016 0.000 0.990 162 G CA 0.305 45.360 45.100 -0.075 0.000 0.639 162 G HN 0.384 nan 8.290 nan 0.000 0.514 166 Q N 0.519 120.279 119.800 -0.066 0.000 2.079 166 Q HA 0.153 4.501 4.340 0.015 0.000 0.200 166 Q C 2.103 177.891 176.000 -0.353 0.000 0.974 166 Q CA 1.746 57.511 55.803 -0.063 0.000 0.840 166 Q CB -0.139 28.701 28.738 0.170 0.000 0.898 166 Q HN 0.467 nan 8.270 nan 0.000 0.430 167 L N 0.780 121.653 121.223 -0.584 0.000 2.046 167 L HA -0.135 4.213 4.340 0.015 0.000 0.208 167 L C 2.145 178.788 176.870 -0.379 0.000 1.077 167 L CA 2.120 56.510 54.840 -0.750 0.000 0.747 167 L CB -0.926 40.782 42.059 -0.586 0.000 0.896 167 L HN 0.140 nan 8.230 nan 0.000 0.432 168 A N -0.121 122.487 122.820 -0.353 0.000 1.892 168 A HA -0.257 4.072 4.320 0.015 0.000 0.218 168 A C 2.289 179.844 177.584 -0.048 0.000 1.188 168 A CA 2.484 54.323 52.037 -0.329 0.000 0.631 168 A CB -1.007 17.635 19.000 -0.596 0.000 0.822 168 A HN 0.551 nan 8.150 nan 0.000 0.447 169 I N -1.153 119.387 120.570 -0.049 0.000 2.202 169 I HA -0.225 3.954 4.170 0.015 0.000 0.242 169 I C 2.436 178.594 176.117 0.069 0.000 1.091 169 I CA 1.314 62.639 61.300 0.042 0.000 1.368 169 I CB -0.314 37.700 38.000 0.023 0.000 1.058 169 I HN 0.423 nan 8.210 nan 0.000 0.410 170 L N 0.569 121.778 121.223 -0.023 0.000 1.990 170 L HA -0.321 4.028 4.340 0.015 0.000 0.213 170 L C 2.616 179.502 176.870 0.026 0.000 1.072 170 L CA 2.186 57.015 54.840 -0.018 0.000 0.755 170 L CB -0.823 41.160 42.059 -0.127 0.000 0.889 170 L HN 0.266 nan 8.230 nan 0.000 0.432 171 H N -1.975 117.054 119.070 -0.068 0.000 2.289 171 H HA -0.319 4.245 4.556 0.013 0.000 0.294 171 H C 2.063 177.413 175.328 0.037 0.000 1.095 171 H CA 2.657 58.690 56.048 -0.025 0.000 1.256 171 H CB -0.550 29.189 29.762 -0.037 0.000 1.359 171 H HN 0.552 nan 8.280 nan 0.000 0.487 172 Y N 0.355 120.669 120.300 0.024 0.000 2.145 172 Y HA -0.187 4.372 4.550 0.015 0.000 0.286 172 Y C 2.357 178.229 175.900 -0.047 0.000 1.145 172 Y CA 1.835 59.928 58.100 -0.012 0.000 1.148 172 Y CB -0.318 38.174 38.460 0.052 0.000 0.981 172 Y HN 0.213 nan 8.280 nan 0.000 0.507 173 L N -0.762 120.489 121.223 0.046 0.000 2.093 173 L HA -0.236 4.113 4.340 0.015 0.000 0.208 173 L C 2.396 179.210 176.870 -0.093 0.000 1.085 173 L CA 1.060 55.890 54.840 -0.017 0.000 0.755 173 L CB -0.667 41.425 42.059 0.054 0.000 0.904 173 L HN 0.286 nan 8.230 nan 0.000 0.435 174 L N -0.416 120.750 121.223 -0.096 0.000 2.083 174 L HA -0.221 4.128 4.340 0.015 0.000 0.209 174 L C 2.432 179.210 176.870 -0.153 0.000 1.083 174 L CA 1.190 55.970 54.840 -0.101 0.000 0.752 174 L CB -0.276 41.729 42.059 -0.090 0.000 0.899 174 L HN 0.293 nan 8.230 nan 0.000 0.433 175 L N -1.047 120.024 121.223 -0.253 0.000 2.179 175 L HA -0.093 4.256 4.340 0.015 0.000 0.208 175 L C 1.190 177.898 176.870 -0.269 0.000 1.096 175 L CA 1.230 55.910 54.840 -0.267 0.000 0.779 175 L CB -0.197 41.656 42.059 -0.343 0.000 0.922 175 L HN 0.351 nan 8.230 nan 0.000 0.443 176 N N -1.809 116.675 118.700 -0.358 0.000 2.145 176 N HA 0.170 4.919 4.740 0.015 0.000 0.219 176 N C 1.191 176.592 175.510 -0.182 0.000 1.266 176 N CA 0.550 53.399 53.050 -0.335 0.000 0.902 176 N CB 1.556 39.664 38.487 -0.632 0.000 1.078 176 N HN 0.192 nan 8.380 nan 0.000 0.513 177 G N 0.552 109.274 108.800 -0.130 0.000 2.855 177 G HA2 -0.347 3.622 3.960 0.015 0.000 0.231 177 G HA3 -0.347 3.622 3.960 0.015 0.000 0.231 177 G C 0.349 175.246 174.900 -0.004 0.000 1.242 177 G CA 0.527 45.597 45.100 -0.049 0.000 0.789 177 G HN 0.263 nan 8.290 nan 0.000 0.517 178 R N -0.048 120.458 120.500 0.011 0.000 2.740 178 R HA 0.881 5.230 4.340 0.015 0.000 0.282 178 R C -0.112 176.282 176.300 0.157 0.000 0.969 178 R CA 0.263 56.402 56.100 0.065 0.000 0.918 178 R CB 1.684 32.011 30.300 0.045 0.000 1.175 178 R HN 2.001 nan 8.270 nan 0.000 0.464 179 A N 0.876 123.784 122.820 0.147 0.000 2.532 179 A HA 0.546 4.875 4.320 0.015 0.000 0.296 179 A C -0.113 177.518 177.584 0.078 0.000 1.058 179 A CA -0.621 51.512 52.037 0.161 0.000 0.729 179 A CB 1.486 20.617 19.000 0.218 0.000 1.285 179 A HN 0.950 nan 8.150 nan 0.000 0.396 180 T N -0.101 114.483 114.554 0.049 0.000 2.904 180 T HA 0.430 4.789 4.350 0.015 0.000 0.290 180 T C 1.360 176.068 174.700 0.014 0.000 1.018 180 T CA 0.079 62.196 62.100 0.028 0.000 1.075 180 T CB 0.974 69.854 68.868 0.020 0.000 0.986 180 T HN 0.924 nan 8.240 nan 0.000 0.523 181 V N 1.307 121.230 119.914 0.015 0.000 2.324 181 V HA -0.159 3.970 4.120 0.015 0.000 0.250 181 V C 2.954 179.049 176.094 0.002 0.000 1.060 181 V CA 2.107 64.414 62.300 0.011 0.000 1.042 181 V CB -0.870 30.961 31.823 0.014 0.000 0.650 181 V HN 0.957 nan 8.190 nan 0.000 0.450 182 E N -0.050 120.151 120.200 0.001 0.000 2.077 182 E HA -0.221 4.138 4.350 0.015 0.000 0.193 182 E C 2.259 178.849 176.600 -0.017 0.000 0.989 182 E CA 1.471 57.869 56.400 -0.004 0.000 0.800 182 E CB -0.019 29.681 29.700 -0.000 0.000 0.746 182 E HN 0.727 nan 8.360 nan 0.000 0.452 183 E N 0.135 120.319 120.200 -0.028 0.000 2.072 183 E HA -0.106 4.253 4.350 0.015 0.000 0.190 183 E C 2.367 178.900 176.600 -0.111 0.000 0.982 183 E CA 0.607 56.968 56.400 -0.064 0.000 0.803 183 E CB -0.014 29.649 29.700 -0.063 0.000 0.755 183 E HN 0.210 nan 8.360 nan 0.000 0.453 184 L N 0.683 121.848 121.223 -0.097 0.000 2.046 184 L HA -0.190 4.159 4.340 0.015 0.000 0.208 184 L C 2.722 179.577 176.870 -0.024 0.000 1.077 184 L CA 1.095 55.883 54.840 -0.087 0.000 0.747 184 L CB -0.561 41.473 42.059 -0.042 0.000 0.896 184 L HN 0.156 nan 8.230 nan 0.000 0.432 185 S N 0.138 115.833 115.700 -0.008 0.000 2.365 185 S HA -0.294 4.185 4.470 0.015 0.000 0.225 185 S C 1.785 176.392 174.600 0.012 0.000 1.039 185 S CA 2.077 60.284 58.200 0.010 0.000 1.033 185 S CB -0.328 62.876 63.200 0.007 0.000 0.887 185 S HN 0.562 nan 8.310 nan 0.000 0.447 186 D N 1.385 121.781 120.400 -0.006 0.000 2.092 186 D HA -0.205 4.444 4.640 0.015 0.000 0.193 186 D C 2.294 178.600 176.300 0.011 0.000 0.994 186 D CA 2.030 56.026 54.000 -0.005 0.000 0.828 186 D CB -0.472 40.316 40.800 -0.018 0.000 0.963 186 D HN 0.741 nan 8.370 nan 0.000 0.450 187 R N -0.154 120.346 120.500 -0.001 0.000 2.153 187 R HA 0.080 4.429 4.340 0.015 0.000 0.218 187 R C 2.178 178.587 176.300 0.181 0.000 1.072 187 R CA 0.857 56.990 56.100 0.055 0.000 0.990 187 R CB -0.596 29.648 30.300 -0.094 0.000 0.889 187 R HN 0.243 nan 8.270 nan 0.000 0.452 188 L N 2.369 123.689 121.223 0.162 0.000 2.599 188 L HA 0.042 4.391 4.340 0.015 0.000 0.230 188 L C -0.188 176.785 176.870 0.171 0.000 1.141 188 L CA -0.003 54.985 54.840 0.246 0.000 0.877 188 L CB -0.523 41.644 42.059 0.180 0.000 1.009 188 L HN 0.409 nan 8.230 nan 0.000 0.447 189 N N 0.691 119.448 118.700 0.095 0.000 2.702 189 N HA -0.250 4.499 4.740 0.015 0.000 0.261 189 N C -0.578 174.968 175.510 0.059 0.000 0.965 189 N CA 0.698 53.780 53.050 0.054 0.000 0.795 189 N CB -1.794 36.708 38.487 0.025 0.000 0.909 189 N HN 0.389 nan 8.380 nan 0.000 0.546 190 L N -0.739 120.521 121.223 0.060 0.000 2.323 190 L HA 0.441 4.790 4.340 0.015 0.000 0.265 190 L C 0.808 177.698 176.870 0.033 0.000 1.012 190 L CA -1.058 53.812 54.840 0.051 0.000 0.820 190 L CB 1.658 43.756 42.059 0.065 0.000 1.334 190 L HN -0.015 nan 8.230 nan 0.000 0.427 191 K N 0.666 121.082 120.400 0.026 0.000 2.202 191 K HA 0.129 4.458 4.320 0.015 0.000 0.264 191 K C 0.658 177.270 176.600 0.020 0.000 1.010 191 K CA -0.381 55.917 56.287 0.019 0.000 0.940 191 K CB 1.206 33.715 32.500 0.014 0.000 0.983 191 K HN 0.550 nan 8.250 nan 0.000 0.475 192 E N 0.859 121.068 120.200 0.015 0.000 2.171 192 E HA -0.254 4.105 4.350 0.015 0.000 0.197 192 E C 2.083 178.694 176.600 0.018 0.000 0.997 192 E CA 1.082 57.491 56.400 0.015 0.000 0.810 192 E CB 0.073 29.780 29.700 0.011 0.000 0.738 192 E HN 0.289 nan 8.360 nan 0.000 0.467 193 R N 0.768 121.278 120.500 0.017 0.000 2.081 193 R HA -0.160 4.189 4.340 0.015 0.000 0.235 193 R C 1.889 178.203 176.300 0.022 0.000 1.131 193 R CA 1.811 57.922 56.100 0.017 0.000 0.960 193 R CB -0.438 29.871 30.300 0.015 0.000 0.856 193 R HN 0.246 nan 8.270 nan 0.000 0.436 194 E N -0.387 119.828 120.200 0.026 0.000 2.072 194 E HA -0.020 4.339 4.350 0.015 0.000 0.190 194 E C 2.104 178.726 176.600 0.037 0.000 0.982 194 E CA 1.427 57.846 56.400 0.033 0.000 0.803 194 E CB -0.328 29.395 29.700 0.038 0.000 0.755 194 E HN 0.258 nan 8.360 nan 0.000 0.453 195 V N 1.215 121.150 119.914 0.035 0.000 2.282 195 V HA -0.335 3.794 4.120 0.015 0.000 0.249 195 V C 2.152 178.267 176.094 0.034 0.000 1.057 195 V CA 2.176 64.497 62.300 0.035 0.000 1.032 195 V CB -0.478 31.362 31.823 0.029 0.000 0.645 195 V HN 0.237 nan 8.190 nan 0.000 0.447 196 R N 0.393 120.910 120.500 0.028 0.000 2.096 196 R HA -0.207 4.142 4.340 0.015 0.000 0.235 196 R C 2.339 178.656 176.300 0.028 0.000 1.127 196 R CA 1.772 57.887 56.100 0.026 0.000 0.968 196 R CB -0.426 29.886 30.300 0.020 0.000 0.861 196 R HN 0.855 nan 8.270 nan 0.000 0.440 197 E N 0.991 121.209 120.200 0.029 0.000 2.107 197 E HA -0.135 4.224 4.350 0.015 0.000 0.191 197 E C 1.539 178.164 176.600 0.042 0.000 0.982 197 E CA 0.662 57.080 56.400 0.030 0.000 0.809 197 E CB -0.029 29.689 29.700 0.029 0.000 0.756 197 E HN 0.048 nan 8.360 nan 0.000 0.459 198 K N 0.895 121.325 120.400 0.051 0.000 2.057 198 K HA -0.086 4.243 4.320 0.015 0.000 0.207 198 K C 2.206 178.852 176.600 0.077 0.000 1.049 198 K CA 1.092 57.420 56.287 0.069 0.000 0.931 198 K CB -0.303 32.234 32.500 0.062 0.000 0.714 198 K HN 0.311 nan 8.250 nan 0.000 0.440 199 I N 1.330 121.935 120.570 0.058 0.000 2.226 199 I HA -0.296 3.883 4.170 0.015 0.000 0.245 199 I C 2.648 178.792 176.117 0.045 0.000 1.100 199 I CA 1.533 62.867 61.300 0.057 0.000 1.374 199 I CB -0.398 37.629 38.000 0.044 0.000 1.057 199 I HN 0.170 nan 8.210 nan 0.000 0.413 200 S N -0.023 115.694 115.700 0.028 0.000 2.383 200 S HA -0.086 4.393 4.470 0.015 0.000 0.227 200 S C 1.016 175.605 174.600 -0.018 0.000 1.026 200 S CA 0.343 58.545 58.200 0.003 0.000 0.981 200 S CB -0.403 62.797 63.200 0.000 0.000 0.818 200 S HN 0.396 nan 8.310 nan 0.000 0.472 204 R N -0.584 119.718 120.500 -0.330 0.000 2.189 204 R HA 0.112 4.461 4.340 0.015 0.000 0.218 204 R C 1.087 177.059 176.300 -0.547 0.000 1.074 204 R CA 1.771 57.553 56.100 -0.529 0.000 0.991 204 R CB -0.259 29.559 30.300 -0.802 0.000 0.883 204 R HN 0.620 nan 8.270 nan 0.000 0.457 205 F N -0.740 119.219 119.950 0.015 0.000 2.557 205 F HA 0.180 4.717 4.527 0.016 0.000 0.278 205 F C 0.696 176.514 175.800 0.030 0.000 1.051 205 F CA -0.434 57.564 58.000 -0.003 0.000 1.357 205 F CB 0.446 39.416 39.000 -0.049 0.000 1.104 205 F HN -0.334 nan 8.300 nan 0.000 0.654 206 V N 1.427 121.483 119.914 0.238 0.000 2.495 206 V HA 0.334 4.463 4.120 0.015 0.000 0.298 206 V C -2.482 173.672 176.094 0.101 0.000 1.031 206 V CA -2.275 60.131 62.300 0.176 0.000 0.871 206 V CB 1.347 33.304 31.823 0.223 0.000 0.988 206 V HN -0.169 nan 8.190 nan 0.000 0.432 207 P HA 0.111 nan 4.420 nan 0.000 0.257 207 P C -0.711 176.618 177.300 0.049 0.000 1.269 207 P CA 0.462 63.590 63.100 0.047 0.000 1.122 207 P CB -0.053 31.671 31.700 0.040 0.000 1.285 208 V N 4.577 124.519 119.914 0.046 0.000 2.540 208 V HA 0.518 4.647 4.120 0.015 0.000 0.302 208 V C 0.279 176.392 176.094 0.031 0.000 1.035 208 V CA -0.689 61.638 62.300 0.046 0.000 0.873 208 V CB 2.037 33.896 31.823 0.060 0.000 0.992 208 V HN 0.370 nan 8.190 nan 0.000 0.428 209 K N 3.994 124.411 120.400 0.029 0.000 2.443 209 K HA 0.829 5.158 4.320 0.015 0.000 0.251 209 K C -1.517 175.097 176.600 0.024 0.000 0.972 209 K CA -0.916 55.384 56.287 0.022 0.000 0.833 209 K CB 2.719 35.229 32.500 0.018 0.000 1.317 209 K HN 0.480 nan 8.250 nan 0.000 0.441 210 I N 2.897 123.479 120.570 0.020 0.000 2.377 210 I HA 0.382 4.561 4.170 0.015 0.000 0.293 210 I C -0.189 175.939 176.117 0.017 0.000 0.987 210 I CA -1.127 60.185 61.300 0.021 0.000 1.185 210 I CB 1.410 39.421 38.000 0.019 0.000 1.341 210 I HN 0.644 nan 8.210 nan 0.000 0.455 211 I N 3.165 123.746 120.570 0.019 0.000 2.603 211 I HA 0.566 4.745 4.170 0.015 0.000 0.300 211 I C 0.146 176.273 176.117 0.015 0.000 1.017 211 I CA -0.681 60.629 61.300 0.016 0.000 1.098 211 I CB 1.758 39.767 38.000 0.016 0.000 1.279 211 I HN 0.580 nan 8.210 nan 0.000 0.437 212 N N 2.938 121.646 118.700 0.012 0.000 2.708 212 N HA -0.271 4.478 4.740 0.015 0.000 0.251 212 N C -0.021 175.496 175.510 0.011 0.000 1.123 212 N CA 1.451 54.508 53.050 0.011 0.000 0.739 212 N CB -1.203 37.292 38.487 0.012 0.000 1.113 212 N HN 1.026 nan 8.380 nan 0.000 0.561 213 D N -2.498 117.909 120.400 0.012 0.000 2.495 213 D HA -0.205 4.444 4.640 0.015 0.000 0.175 213 D C 0.713 177.020 176.300 0.013 0.000 1.040 213 D CA 2.155 56.162 54.000 0.011 0.000 1.049 213 D CB -1.387 39.418 40.800 0.009 0.000 1.105 213 D HN 0.807 nan 8.370 nan 0.000 0.457 214 N N -1.587 117.122 118.700 0.015 0.000 2.036 214 N HA 0.110 4.859 4.740 0.015 0.000 0.228 214 N C -0.736 174.786 175.510 0.021 0.000 1.368 214 N CA 0.074 53.134 53.050 0.017 0.000 0.846 214 N CB 0.573 39.068 38.487 0.014 0.000 1.145 214 N HN -0.011 nan 8.380 nan 0.000 0.502 215 T N 1.124 115.693 114.554 0.024 0.000 2.772 215 T HA 0.469 4.828 4.350 0.015 0.000 0.288 215 T C -0.553 174.168 174.700 0.035 0.000 0.994 215 T CA -0.496 61.623 62.100 0.031 0.000 0.951 215 T CB 1.880 70.765 68.868 0.029 0.000 0.933 215 T HN -0.067 nan 8.240 nan 0.000 0.447 216 V N 4.417 124.358 119.914 0.045 0.000 2.432 216 V HA 0.577 4.706 4.120 0.015 0.000 0.275 216 V C 0.112 176.239 176.094 0.055 0.000 1.043 216 V CA -0.500 61.829 62.300 0.050 0.000 0.925 216 V CB 1.371 33.229 31.823 0.057 0.000 0.985 216 V HN 0.631 nan 8.190 nan 0.000 0.466 217 V N 6.059 126.000 119.914 0.044 0.000 2.925 217 V HA 0.506 4.635 4.120 0.015 0.000 0.311 217 V C -0.499 175.617 176.094 0.037 0.000 1.104 217 V CA -0.676 61.647 62.300 0.039 0.000 0.954 217 V CB 2.488 34.329 31.823 0.029 0.000 1.022 217 V HN 0.753 nan 8.190 nan 0.000 0.427 218 L N 3.607 124.851 121.223 0.034 0.000 2.349 218 L HA 0.369 4.717 4.340 0.015 0.000 0.275 218 L C 0.234 177.121 176.870 0.029 0.000 1.115 218 L CA -0.225 54.636 54.840 0.035 0.000 0.820 218 L CB 0.660 42.739 42.059 0.034 0.000 1.135 218 L HN 0.591 nan 8.230 nan 0.000 0.445 219 D N 3.514 123.932 120.400 0.031 0.000 2.455 219 D HA -0.003 4.646 4.640 0.015 0.000 0.234 219 D C 0.942 177.257 176.300 0.025 0.000 1.224 219 D CA 0.203 54.218 54.000 0.025 0.000 0.999 219 D CB 0.615 41.430 40.800 0.024 0.000 1.072 219 D HN 0.531 nan 8.370 nan 0.000 0.514 220 E N 1.389 121.602 120.200 0.022 0.000 2.274 220 E HA -0.137 4.222 4.350 0.015 0.000 0.194 220 E C 0.758 177.369 176.600 0.019 0.000 0.996 220 E CA 0.588 57.000 56.400 0.021 0.000 0.840 220 E CB 0.331 30.042 29.700 0.017 0.000 0.772 220 E HN 0.461 nan 8.360 nan 0.000 0.491 221 D N 1.150 121.560 120.400 0.017 0.000 2.117 221 D HA -0.141 4.508 4.640 0.015 0.000 0.197 221 D C 1.842 178.152 176.300 0.016 0.000 0.987 221 D CA 1.035 55.043 54.000 0.014 0.000 0.829 221 D CB 0.052 40.859 40.800 0.012 0.000 0.961 221 D HN 0.090 nan 8.370 nan 0.000 0.460 222 Q N -0.506 119.304 119.800 0.018 0.000 2.311 222 Q HA 0.052 4.401 4.340 0.015 0.000 0.203 222 Q C 1.957 177.971 176.000 0.024 0.000 0.954 222 Q CA 0.348 56.163 55.803 0.019 0.000 0.885 222 Q CB 0.312 29.062 28.738 0.019 0.000 0.963 222 Q HN 0.382 nan 8.270 nan 0.000 0.471 223 I N -0.031 120.555 120.570 0.027 0.000 2.333 223 I HA -0.235 3.944 4.170 0.015 0.000 0.246 223 I C 1.879 178.013 176.117 0.030 0.000 1.106 223 I CA 0.817 62.136 61.300 0.032 0.000 1.411 223 I CB 0.085 38.108 38.000 0.037 0.000 1.082 223 I HN 0.152 nan 8.210 nan 0.000 0.420 224 L N 0.364 121.602 121.223 0.025 0.000 2.007 224 L HA -0.038 4.311 4.340 0.015 0.000 0.205 224 L C 1.788 178.669 176.870 0.019 0.000 1.073 224 L CA 0.915 55.769 54.840 0.022 0.000 0.744 224 L CB -0.714 41.356 42.059 0.019 0.000 0.898 224 L HN 0.176 nan 8.230 nan 0.000 0.435 225 R N 0.000 120.510 120.500 0.017 0.000 2.786 225 R HA 0.000 4.349 4.340 0.015 0.000 0.208 225 R CA 0.000 56.108 56.100 0.014 0.000 0.921 225 R CB 0.000 30.307 30.300 0.011 0.000 0.687 225 R HN 0.000 nan 8.270 nan 0.000 0.535