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 3lnt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYKLVLIRHG ESTWNKENRF TGWVDVDLTE QGNREARQAG QLLKEAGYTF DATA SEQUENCE DIAYTSVLKR AIRTLWHVQD QMDLMYVPVV HSWRLNERHY GALSGLNKAE DATA SEQUENCE TAAKYGDEQV LVWRRSYDTP PPALEPGDER APYADPRYAK VPREQLPLTE DATA SEQUENCE CLKDTVARVL PLWNESIAPA VKAGKQVLIA AHGNSLRALI KYLDGISDAD DATA SEQUENCE IVGLNIPNGV PLVYELDESL TPIRHYYLG 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 0.000 176.081 176.300 -0.365 0.000 1.140 1 M CA 0.000 55.145 55.300 -0.259 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.099 0.000 1.302 2 Y N 2.247 122.598 120.300 0.085 0.000 2.549 2 Y HA 0.667 5.217 4.550 0.000 0.000 0.339 2 Y C 0.033 176.009 175.900 0.128 0.000 1.053 2 Y CA -0.687 57.471 58.100 0.095 0.000 1.105 2 Y CB 1.620 40.136 38.460 0.093 0.000 1.258 2 Y HN 0.392 nan 8.280 nan 0.000 0.478 3 K N 1.830 122.422 120.400 0.321 0.000 2.324 3 K HA 0.640 4.960 4.320 0.000 0.000 0.253 3 K C -1.851 174.923 176.600 0.289 0.000 0.932 3 K CA -0.981 55.478 56.287 0.288 0.000 0.799 3 K CB 2.591 35.269 32.500 0.297 0.000 1.154 3 K HN 0.465 nan 8.250 nan 0.000 0.425 4 L N 2.496 123.878 121.223 0.266 0.000 2.385 4 L HA 0.467 4.807 4.340 0.000 0.000 0.273 4 L C -1.504 175.484 176.870 0.197 0.000 0.990 4 L CA -0.672 54.303 54.840 0.225 0.000 0.821 4 L CB 2.044 44.218 42.059 0.193 0.000 1.279 4 L HN 0.347 nan 8.230 nan 0.000 0.412 5 V N 5.953 125.967 119.914 0.167 0.000 2.459 5 V HA 0.546 4.666 4.120 0.000 0.000 0.295 5 V C -0.113 175.971 176.094 -0.017 0.000 1.029 5 V CA -0.535 61.813 62.300 0.079 0.000 0.874 5 V CB 1.508 33.422 31.823 0.151 0.000 0.985 5 V HN 0.650 nan 8.190 nan 0.000 0.438 6 L N 5.504 126.719 121.223 -0.013 0.000 2.342 6 L HA 0.732 5.072 4.340 0.000 0.000 0.271 6 L C -0.636 176.219 176.870 -0.026 0.000 1.008 6 L CA -0.611 54.211 54.840 -0.030 0.000 0.818 6 L CB 2.275 44.326 42.059 -0.014 0.000 1.296 6 L HN 0.543 nan 8.230 nan 0.000 0.427 7 I N 1.695 122.244 120.570 -0.035 0.000 2.722 7 I HA 0.347 4.517 4.170 0.000 0.000 0.292 7 I C -0.915 175.174 176.117 -0.045 0.000 1.267 7 I CA -0.524 60.766 61.300 -0.017 0.000 1.036 7 I CB 2.435 40.422 38.000 -0.022 0.000 1.281 7 I HN 0.691 nan 8.210 nan 0.000 0.423 8 R N 4.933 125.401 120.500 -0.052 0.000 2.410 8 R HA 0.324 4.664 4.340 0.000 0.000 0.288 8 R C -0.522 175.672 176.300 -0.178 0.000 1.051 8 R CA -0.372 55.635 56.100 -0.156 0.000 1.021 8 R CB 0.641 30.834 30.300 -0.178 0.000 1.032 8 R HN 0.739 nan 8.270 nan 0.000 0.481 9 H N 0.971 119.965 119.070 -0.128 0.000 2.983 9 H HA 0.151 4.708 4.556 0.000 0.000 0.361 9 H C 0.538 175.841 175.328 -0.042 0.000 1.145 9 H CA 0.080 56.062 56.048 -0.110 0.000 1.404 9 H CB 0.189 29.846 29.762 -0.174 0.000 1.356 9 H HN 0.734 nan 8.280 nan 0.000 0.612 10 G N 0.422 109.316 108.800 0.157 0.000 2.667 10 G HA2 0.016 3.976 3.960 0.000 0.000 0.250 10 G HA3 0.016 3.976 3.960 0.000 0.000 0.250 10 G C -0.463 174.567 174.900 0.216 0.000 1.212 10 G CA -0.499 44.670 45.100 0.115 0.000 0.874 10 G HN 0.943 nan 8.290 nan 0.000 0.561 11 E N -0.444 119.828 120.200 0.120 0.000 2.652 11 E HA 0.095 4.445 4.350 0.000 0.000 0.255 11 E C 0.794 177.472 176.600 0.130 0.000 0.952 11 E CA 0.135 56.611 56.400 0.127 0.000 0.947 11 E CB 0.200 29.941 29.700 0.068 0.000 0.912 11 E HN 0.478 nan 8.360 nan 0.000 0.489 12 S N 2.332 118.120 115.700 0.147 0.000 2.713 12 S HA 0.143 4.613 4.470 0.000 0.000 0.283 12 S C 1.402 176.055 174.600 0.089 0.000 1.161 12 S CA -0.105 58.130 58.200 0.058 0.000 0.999 12 S CB 1.513 64.706 63.200 -0.011 0.000 1.039 12 S HN 0.684 nan 8.310 nan 0.000 0.548 13 T N -1.598 112.992 114.554 0.061 0.000 2.699 13 T HA -0.167 4.183 4.350 0.000 0.000 0.268 13 T C 1.152 176.042 174.700 0.317 0.000 1.036 13 T CA 1.315 63.501 62.100 0.142 0.000 1.147 13 T CB -0.727 68.206 68.868 0.109 0.000 0.862 13 T HN 0.704 nan 8.240 nan 0.000 0.446 14 W N 2.471 123.775 121.300 0.007 0.000 2.518 14 W HA 0.290 4.951 4.660 0.000 0.000 0.273 14 W C 2.172 178.688 176.519 -0.005 0.000 1.247 14 W CA -0.587 56.760 57.345 0.003 0.000 1.288 14 W CB -1.239 28.228 29.460 0.011 0.000 1.107 14 W HN 0.459 nan 8.180 nan 0.000 0.586 15 N N 0.506 119.343 118.700 0.228 0.000 2.069 15 N HA -0.233 4.507 4.740 0.000 0.000 0.191 15 N C 1.787 177.342 175.510 0.075 0.000 1.031 15 N CA 1.663 54.791 53.050 0.130 0.000 0.852 15 N CB -0.396 38.175 38.487 0.141 0.000 1.018 15 N HN 0.087 nan 8.380 nan 0.000 0.423 16 K N 1.370 121.825 120.400 0.091 0.000 2.152 16 K HA -0.137 4.183 4.320 0.000 0.000 0.206 16 K C 0.975 177.594 176.600 0.032 0.000 1.048 16 K CA 1.265 57.587 56.287 0.057 0.000 0.933 16 K CB 0.145 32.686 32.500 0.068 0.000 0.721 16 K HN 0.259 nan 8.250 nan 0.000 0.447 17 E N 0.338 120.561 120.200 0.038 0.000 2.465 17 E HA 0.034 4.384 4.350 0.000 0.000 0.191 17 E C -0.546 176.001 176.600 -0.089 0.000 1.053 17 E CA -0.204 56.177 56.400 -0.031 0.000 0.869 17 E CB 0.212 29.873 29.700 -0.065 0.000 0.977 17 E HN 0.294 nan 8.360 nan 0.000 0.483 18 N N 2.058 120.713 118.700 -0.074 0.000 2.727 18 N HA -0.205 4.535 4.740 0.000 0.000 0.249 18 N C -0.824 174.544 175.510 -0.238 0.000 1.048 18 N CA 0.970 53.935 53.050 -0.141 0.000 0.714 18 N CB -0.951 37.459 38.487 -0.128 0.000 0.959 18 N HN 0.292 nan 8.380 nan 0.000 0.544 19 R N -0.193 120.177 120.500 -0.217 0.000 2.460 19 R HA 0.372 4.712 4.340 0.000 0.000 0.303 19 R C 0.127 176.314 176.300 -0.188 0.000 0.968 19 R CA -0.722 55.206 56.100 -0.287 0.000 0.889 19 R CB 0.694 30.672 30.300 -0.536 0.000 1.123 19 R HN -0.057 nan 8.270 nan 0.000 0.455 20 F N 1.073 120.931 119.950 -0.153 0.000 2.608 20 F HA -0.057 4.470 4.527 0.000 0.000 0.380 20 F C 1.577 177.450 175.800 0.122 0.000 1.083 20 F CA 0.834 58.719 58.000 -0.192 0.000 1.266 20 F CB 0.523 39.308 39.000 -0.360 0.000 1.076 20 F HN 0.561 nan 8.300 nan 0.000 0.574 21 T N 1.019 115.830 114.554 0.429 0.000 3.111 21 T HA 0.367 4.717 4.350 0.000 0.000 0.236 21 T C 1.528 176.478 174.700 0.417 0.000 0.984 21 T CA 0.441 62.861 62.100 0.533 0.000 1.195 21 T CB -0.523 68.577 68.868 0.387 0.000 0.929 21 T HN 0.945 nan 8.240 nan 0.000 0.431 22 G N 1.103 110.197 108.800 0.490 0.000 2.591 22 G HA2 -0.274 3.686 3.960 0.000 0.000 0.298 22 G HA3 -0.274 3.686 3.960 0.000 0.000 0.298 22 G C 0.359 175.424 174.900 0.275 0.000 1.195 22 G CA 0.529 45.845 45.100 0.360 0.000 0.989 22 G HN 0.442 nan 8.290 nan 0.000 0.551 23 W N 1.180 122.353 121.300 -0.211 0.000 3.256 23 W HA 0.494 5.154 4.660 0.000 0.000 0.269 23 W C 1.272 177.737 176.519 -0.090 0.000 1.310 23 W CA 0.016 57.275 57.345 -0.143 0.000 1.673 23 W CB -0.666 28.709 29.460 -0.142 0.000 1.115 23 W HN 0.346 nan 8.180 nan 0.000 0.686 24 V N 2.126 122.096 119.914 0.094 0.000 2.540 24 V HA -0.132 3.988 4.120 0.000 0.000 0.297 24 V C 0.580 176.571 176.094 -0.171 0.000 1.024 24 V CA 0.218 62.485 62.300 -0.055 0.000 1.105 24 V CB 0.473 32.213 31.823 -0.138 0.000 0.938 24 V HN -0.143 nan 8.190 nan 0.000 0.482 25 D N 4.199 124.495 120.400 -0.173 0.000 2.845 25 D HA 0.177 4.817 4.640 0.000 0.000 0.235 25 D C 0.209 176.344 176.300 -0.275 0.000 1.158 25 D CA -0.148 53.738 54.000 -0.190 0.000 0.990 25 D CB 0.022 40.739 40.800 -0.139 0.000 1.094 25 D HN 0.492 nan 8.370 nan 0.000 0.486 26 V N -1.011 118.671 119.914 -0.387 0.000 3.003 26 V HA 0.399 4.519 4.120 0.000 0.000 0.305 26 V C 0.623 176.547 176.094 -0.284 0.000 1.078 26 V CA -0.721 61.317 62.300 -0.437 0.000 1.083 26 V CB 1.604 32.995 31.823 -0.720 0.000 1.039 26 V HN 0.021 nan 8.190 nan 0.000 0.481 27 D N 0.853 121.120 120.400 -0.222 0.000 2.478 27 D HA 0.468 5.108 4.640 0.000 0.000 0.263 27 D C -0.095 176.138 176.300 -0.112 0.000 1.153 27 D CA -0.541 53.364 54.000 -0.158 0.000 1.038 27 D CB 1.508 42.239 40.800 -0.115 0.000 1.120 27 D HN 0.663 nan 8.370 nan 0.000 0.564 28 L N 0.582 121.763 121.223 -0.069 0.000 2.452 28 L HA 0.179 4.519 4.340 0.000 0.000 0.267 28 L C 1.247 178.125 176.870 0.013 0.000 1.188 28 L CA -0.337 54.496 54.840 -0.010 0.000 0.821 28 L CB 0.736 42.815 42.059 0.033 0.000 1.102 28 L HN 0.468 nan 8.230 nan 0.000 0.470 29 T N -2.371 112.202 114.554 0.031 0.000 2.788 29 T HA 0.076 4.426 4.350 0.000 0.000 0.280 29 T C 0.840 175.560 174.700 0.033 0.000 0.984 29 T CA -0.600 61.520 62.100 0.034 0.000 0.972 29 T CB 1.304 70.196 68.868 0.040 0.000 1.039 29 T HN 0.598 nan 8.240 nan 0.000 0.530 30 E N -0.097 120.120 120.200 0.028 0.000 2.110 30 E HA -0.181 4.169 4.350 0.000 0.000 0.193 30 E C 2.234 178.836 176.600 0.004 0.000 0.988 30 E CA 1.604 58.017 56.400 0.020 0.000 0.804 30 E CB -0.482 29.230 29.700 0.020 0.000 0.745 30 E HN 0.801 nan 8.360 nan 0.000 0.458 31 Q N -0.642 119.163 119.800 0.009 0.000 2.061 31 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 31 Q C 2.081 178.080 176.000 -0.002 0.000 0.984 31 Q CA 1.883 57.687 55.803 0.002 0.000 0.846 31 Q CB -0.598 28.146 28.738 0.010 0.000 0.902 31 Q HN 0.402 nan 8.270 nan 0.000 0.421 32 G N 0.875 109.685 108.800 0.018 0.000 2.418 32 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 32 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 32 G C 1.291 176.193 174.900 0.003 0.000 1.158 32 G CA 0.838 45.956 45.100 0.031 0.000 0.771 32 G HN 0.346 nan 8.290 nan 0.000 0.545 33 N N 0.652 119.343 118.700 -0.014 0.000 2.104 33 N HA -0.093 4.647 4.740 0.000 0.000 0.190 33 N C 2.334 177.661 175.510 -0.306 0.000 1.024 33 N CA 0.894 53.850 53.050 -0.155 0.000 0.853 33 N CB -0.311 38.149 38.487 -0.046 0.000 1.008 33 N HN 0.338 nan 8.380 nan 0.000 0.424 34 R N 1.067 121.479 120.500 -0.146 0.000 2.075 34 R HA -0.052 4.288 4.340 0.000 0.000 0.232 34 R C 2.002 178.247 176.300 -0.091 0.000 1.126 34 R CA 1.004 57.035 56.100 -0.116 0.000 0.963 34 R CB -0.127 30.140 30.300 -0.055 0.000 0.858 34 R HN 0.421 nan 8.270 nan 0.000 0.435 35 E N 0.361 120.526 120.200 -0.059 0.000 2.077 35 E HA -0.178 4.172 4.350 0.000 0.000 0.193 35 E C 2.013 178.598 176.600 -0.025 0.000 0.989 35 E CA 1.235 57.618 56.400 -0.029 0.000 0.800 35 E CB -0.093 29.601 29.700 -0.010 0.000 0.746 35 E HN 0.344 nan 8.360 nan 0.000 0.452 36 A N 1.408 124.204 122.820 -0.040 0.000 1.877 36 A HA -0.187 4.133 4.320 0.000 0.000 0.216 36 A C 2.059 179.645 177.584 0.002 0.000 1.186 36 A CA 1.210 53.253 52.037 0.010 0.000 0.620 36 A CB -0.358 18.701 19.000 0.097 0.000 0.822 36 A HN 0.061 nan 8.150 nan 0.000 0.443 37 R N -0.840 119.587 120.500 -0.121 0.000 2.083 37 R HA -0.209 4.131 4.340 0.000 0.000 0.237 37 R C 2.598 178.901 176.300 0.005 0.000 1.137 37 R CA 1.839 57.905 56.100 -0.056 0.000 0.951 37 R CB -0.410 29.820 30.300 -0.117 0.000 0.851 37 R HN 0.806 nan 8.270 nan 0.000 0.434 38 Q N 0.260 120.053 119.800 -0.011 0.000 2.050 38 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 38 Q C 2.021 178.040 176.000 0.033 0.000 0.980 38 Q CA 1.786 57.596 55.803 0.011 0.000 0.840 38 Q CB -0.104 28.635 28.738 0.001 0.000 0.898 38 Q HN 0.369 nan 8.270 nan 0.000 0.424 39 A N 0.510 123.351 122.820 0.035 0.000 1.908 39 A HA -0.144 4.176 4.320 0.000 0.000 0.218 39 A C 2.267 179.895 177.584 0.074 0.000 1.181 39 A CA 1.744 53.812 52.037 0.052 0.000 0.627 39 A CB -1.357 17.672 19.000 0.048 0.000 0.818 39 A HN 0.622 nan 8.150 nan 0.000 0.445 40 G N -1.356 107.496 108.800 0.086 0.000 2.421 40 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 40 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 40 G C 1.588 176.549 174.900 0.101 0.000 1.171 40 G CA 0.977 46.145 45.100 0.113 0.000 0.775 40 G HN 0.449 nan 8.290 nan 0.000 0.543 41 Q N -0.015 119.833 119.800 0.079 0.000 2.124 41 Q HA 0.047 4.388 4.340 0.000 0.000 0.202 41 Q C 2.798 178.844 176.000 0.077 0.000 0.977 41 Q CA 0.721 56.567 55.803 0.071 0.000 0.850 41 Q CB -0.365 28.405 28.738 0.053 0.000 0.901 41 Q HN 0.503 nan 8.270 nan 0.000 0.429 42 L N -0.008 121.260 121.223 0.075 0.000 2.017 42 L HA -0.203 4.137 4.340 0.000 0.000 0.208 42 L C 2.436 179.371 176.870 0.108 0.000 1.073 42 L CA 0.854 55.744 54.840 0.083 0.000 0.745 42 L CB -0.446 41.655 42.059 0.070 0.000 0.894 42 L HN 0.185 nan 8.230 nan 0.000 0.432 43 L N -0.314 120.970 121.223 0.101 0.000 2.046 43 L HA -0.249 4.091 4.340 0.000 0.000 0.208 43 L C 2.711 179.703 176.870 0.203 0.000 1.077 43 L CA 1.358 56.274 54.840 0.125 0.000 0.747 43 L CB -0.472 41.669 42.059 0.136 0.000 0.896 43 L HN 0.236 nan 8.230 nan 0.000 0.432 44 K N 0.458 120.942 120.400 0.141 0.000 2.002 44 K HA -0.226 4.094 4.320 0.000 0.000 0.209 44 K C 1.948 178.610 176.600 0.103 0.000 1.048 44 K CA 1.854 58.207 56.287 0.109 0.000 0.930 44 K CB -0.054 32.499 32.500 0.088 0.000 0.714 44 K HN 0.327 nan 8.250 nan 0.000 0.438 45 E N -0.185 120.075 120.200 0.100 0.000 2.110 45 E HA -0.153 4.197 4.350 0.000 0.000 0.193 45 E C 1.612 178.272 176.600 0.100 0.000 0.988 45 E CA 0.997 57.447 56.400 0.083 0.000 0.804 45 E CB -0.069 29.675 29.700 0.072 0.000 0.745 45 E HN 0.417 nan 8.360 nan 0.000 0.458 46 A N 0.241 123.163 122.820 0.170 0.000 2.252 46 A HA 0.241 4.561 4.320 0.000 0.000 0.207 46 A C 1.612 179.274 177.584 0.130 0.000 1.194 46 A CA 0.771 52.938 52.037 0.216 0.000 0.809 46 A CB -0.419 18.811 19.000 0.383 0.000 0.814 46 A HN 0.335 nan 8.150 nan 0.000 0.482 47 G N -2.284 106.563 108.800 0.077 0.000 2.141 47 G HA2 -0.286 3.675 3.960 0.000 0.000 0.242 47 G HA3 -0.286 3.675 3.960 0.000 0.000 0.242 47 G C -0.026 174.762 174.900 -0.187 0.000 0.982 47 G CA 0.200 45.260 45.100 -0.066 0.000 0.662 47 G HN 0.462 nan 8.290 nan 0.000 0.527 48 Y N 0.141 120.383 120.300 -0.097 0.000 2.326 48 Y HA 0.598 5.148 4.550 -0.000 0.000 0.333 48 Y C 1.108 176.789 175.900 -0.365 0.000 1.240 48 Y CA 0.899 58.850 58.100 -0.248 0.000 1.365 48 Y CB 1.514 39.804 38.460 -0.283 0.000 1.289 48 Y HN 0.161 nan 8.280 nan 0.000 0.548 49 T N 1.981 116.282 114.554 -0.420 0.000 2.841 49 T HA 0.709 5.059 4.350 0.000 0.000 0.296 49 T C -1.873 172.386 174.700 -0.735 0.000 1.166 49 T CA -0.693 61.145 62.100 -0.437 0.000 1.007 49 T CB 0.605 69.385 68.868 -0.148 0.000 1.253 49 T HN 0.306 nan 8.240 nan 0.000 0.511 50 F N 0.926 120.915 119.950 0.065 0.000 2.588 50 F HA 0.462 4.989 4.527 -0.000 0.000 0.310 50 F C 0.840 176.647 175.800 0.012 0.000 1.082 50 F CA -0.974 57.053 58.000 0.045 0.000 0.929 50 F CB 1.972 40.987 39.000 0.025 0.000 1.254 50 F HN 0.504 nan 8.300 nan 0.000 0.455 51 D N 1.168 121.706 120.400 0.230 0.000 2.355 51 D HA 0.220 4.860 4.640 0.000 0.000 0.206 51 D C 0.032 176.378 176.300 0.077 0.000 1.010 51 D CA 1.090 55.167 54.000 0.129 0.000 0.875 51 D CB 1.528 42.395 40.800 0.112 0.000 0.966 51 D HN 0.378 nan 8.370 nan 0.000 0.512 52 I N -0.380 120.239 120.570 0.081 0.000 2.828 52 I HA 0.454 4.624 4.170 0.000 0.000 0.295 52 I C -2.112 173.966 176.117 -0.064 0.000 1.459 52 I CA -0.714 60.571 61.300 -0.026 0.000 1.015 52 I CB 2.010 39.995 38.000 -0.025 0.000 1.345 52 I HN -0.165 nan 8.210 nan 0.000 0.449 53 A N 5.205 127.907 122.820 -0.196 0.000 2.374 53 A HA 0.818 5.138 4.320 0.000 0.000 0.317 53 A C -2.140 175.227 177.584 -0.363 0.000 1.094 53 A CA -0.310 51.599 52.037 -0.213 0.000 0.765 53 A CB 1.202 20.069 19.000 -0.222 0.000 1.268 53 A HN 0.631 nan 8.150 nan 0.000 0.438 54 Y N 0.171 120.358 120.300 -0.187 0.000 2.364 54 Y HA 0.659 5.210 4.550 0.000 0.000 0.340 54 Y C 0.805 176.602 175.900 -0.171 0.000 0.975 54 Y CA 0.058 58.053 58.100 -0.174 0.000 1.089 54 Y CB 2.672 41.052 38.460 -0.135 0.000 1.192 54 Y HN 0.810 nan 8.280 nan 0.000 0.454 55 T N 0.606 115.112 114.554 -0.081 0.000 2.696 55 T HA 0.534 4.884 4.350 0.000 0.000 0.291 55 T C -0.234 174.469 174.700 0.005 0.000 1.095 55 T CA -0.467 61.598 62.100 -0.058 0.000 1.026 55 T CB 0.820 69.623 68.868 -0.108 0.000 1.390 55 T HN 0.670 nan 8.240 nan 0.000 0.513 56 S N -0.074 115.657 115.700 0.052 0.000 2.623 56 S HA 0.390 4.860 4.470 0.000 0.000 0.278 56 S C 1.308 175.960 174.600 0.087 0.000 1.148 56 S CA 0.209 58.458 58.200 0.082 0.000 1.028 56 S CB 0.288 63.595 63.200 0.179 0.000 1.145 56 S HN 1.139 nan 8.310 nan 0.000 0.523 57 V N -1.725 118.204 119.914 0.025 0.000 3.596 57 V HA 0.461 4.581 4.120 0.000 0.000 0.289 57 V C -0.045 175.988 176.094 -0.103 0.000 1.336 57 V CA -0.193 62.082 62.300 -0.042 0.000 1.137 57 V CB -1.271 30.489 31.823 -0.105 0.000 0.966 57 V HN 0.563 nan 8.190 nan 0.000 0.428 58 L N 2.015 123.205 121.223 -0.055 0.000 2.275 58 L HA 0.442 4.782 4.340 0.000 0.000 0.288 58 L C 1.605 178.407 176.870 -0.113 0.000 1.046 58 L CA -0.521 54.272 54.840 -0.078 0.000 0.805 58 L CB 1.773 43.813 42.059 -0.030 0.000 1.193 58 L HN 0.267 nan 8.230 nan 0.000 0.426 59 K N 3.878 124.164 120.400 -0.189 0.000 2.280 59 K HA -0.163 4.157 4.320 0.000 0.000 0.202 59 K C 1.726 178.162 176.600 -0.273 0.000 1.047 59 K CA 1.163 57.286 56.287 -0.274 0.000 0.942 59 K CB -0.075 32.255 32.500 -0.283 0.000 0.739 59 K HN 0.646 nan 8.250 nan 0.000 0.457 60 R N 0.853 121.209 120.500 -0.240 0.000 2.096 60 R HA -0.036 4.304 4.340 0.000 0.000 0.235 60 R C 2.224 178.377 176.300 -0.244 0.000 1.127 60 R CA 1.324 57.255 56.100 -0.281 0.000 0.968 60 R CB -0.557 29.463 30.300 -0.465 0.000 0.861 60 R HN 0.234 nan 8.270 nan 0.000 0.440 61 A N 1.759 124.432 122.820 -0.244 0.000 1.898 61 A HA 0.064 4.384 4.320 0.000 0.000 0.214 61 A C 2.275 179.751 177.584 -0.180 0.000 1.183 61 A CA 0.824 52.732 52.037 -0.214 0.000 0.622 61 A CB -0.314 18.485 19.000 -0.334 0.000 0.824 61 A HN 0.265 nan 8.150 nan 0.000 0.444 62 I N -0.782 119.651 120.570 -0.228 0.000 2.163 62 I HA -0.265 3.906 4.170 0.000 0.000 0.243 62 I C 2.688 178.465 176.117 -0.566 0.000 1.085 62 I CA 1.746 62.837 61.300 -0.347 0.000 1.347 62 I CB -0.336 37.418 38.000 -0.411 0.000 1.044 62 I HN 0.312 nan 8.210 nan 0.000 0.408 63 R N 0.479 120.651 120.500 -0.547 0.000 2.120 63 R HA -0.143 4.197 4.340 0.000 0.000 0.234 63 R C 2.282 178.515 176.300 -0.112 0.000 1.123 63 R CA 1.842 57.672 56.100 -0.450 0.000 0.975 63 R CB -0.210 29.909 30.300 -0.303 0.000 0.866 63 R HN 0.305 nan 8.270 nan 0.000 0.446 64 T N 1.577 116.112 114.554 -0.032 0.000 2.708 64 T HA -0.169 4.181 4.350 0.000 0.000 0.266 64 T C 1.626 176.381 174.700 0.092 0.000 1.037 64 T CA 1.323 63.479 62.100 0.093 0.000 1.146 64 T CB -0.224 68.676 68.868 0.052 0.000 0.865 64 T HN 0.169 nan 8.240 nan 0.000 0.435 65 L N -0.071 121.161 121.223 0.015 0.000 2.046 65 L HA -0.021 4.319 4.340 0.000 0.000 0.208 65 L C 2.020 179.004 176.870 0.190 0.000 1.077 65 L CA 1.644 56.515 54.840 0.052 0.000 0.747 65 L CB -0.869 41.189 42.059 -0.000 0.000 0.896 65 L HN 0.290 nan 8.230 nan 0.000 0.432 66 W N -0.010 121.251 121.300 -0.065 0.000 2.335 66 W HA -0.200 4.460 4.660 0.001 0.000 0.311 66 W C 2.968 179.438 176.519 -0.082 0.000 1.213 66 W CA 1.618 58.900 57.345 -0.105 0.000 1.274 66 W CB -1.315 28.034 29.460 -0.187 0.000 1.148 66 W HN 0.346 nan 8.180 nan 0.000 0.498 67 H N -0.953 118.263 119.070 0.242 0.000 2.353 67 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 67 H C 2.283 177.676 175.328 0.109 0.000 1.090 67 H CA 2.052 58.187 56.048 0.144 0.000 1.327 67 H CB -0.885 28.941 29.762 0.106 0.000 1.383 67 H HN -0.042 nan 8.280 nan 0.000 0.508 68 V N 1.276 121.325 119.914 0.226 0.000 2.295 68 V HA -0.259 3.861 4.120 0.000 0.000 0.246 68 V C 2.501 178.682 176.094 0.145 0.000 1.049 68 V CA 1.698 64.094 62.300 0.161 0.000 1.024 68 V CB -0.498 31.397 31.823 0.120 0.000 0.648 68 V HN 0.405 nan 8.190 nan 0.000 0.447 69 Q N -0.611 119.261 119.800 0.121 0.000 2.061 69 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 69 Q C 2.183 178.217 176.000 0.057 0.000 0.984 69 Q CA 1.944 57.789 55.803 0.070 0.000 0.846 69 Q CB -0.331 28.423 28.738 0.027 0.000 0.902 69 Q HN 0.622 nan 8.270 nan 0.000 0.421 70 D N 0.203 120.645 120.400 0.070 0.000 2.092 70 D HA -0.180 4.461 4.640 0.000 0.000 0.193 70 D C 1.927 178.277 176.300 0.083 0.000 0.994 70 D CA 1.230 55.266 54.000 0.061 0.000 0.828 70 D CB 0.110 40.960 40.800 0.084 0.000 0.963 70 D HN 0.115 nan 8.370 nan 0.000 0.450 71 Q N -0.562 119.305 119.800 0.110 0.000 2.167 71 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 71 Q C 2.177 178.232 176.000 0.091 0.000 0.970 71 Q CA 0.757 56.620 55.803 0.099 0.000 0.855 71 Q CB -0.241 28.561 28.738 0.105 0.000 0.911 71 Q HN 0.505 nan 8.270 nan 0.000 0.438 72 M N -0.030 119.630 119.600 0.100 0.000 2.495 72 M HA 0.017 4.498 4.480 0.000 0.000 0.237 72 M C -0.238 176.112 176.300 0.084 0.000 1.131 72 M CA 0.138 55.496 55.300 0.097 0.000 1.032 72 M CB 0.208 32.885 32.600 0.129 0.000 1.513 72 M HN -0.033 nan 8.290 nan 0.000 0.488 73 D N 1.610 122.057 120.400 0.079 0.000 2.716 73 D HA -0.171 4.469 4.640 0.000 0.000 0.239 73 D C -0.621 175.743 176.300 0.107 0.000 1.125 73 D CA 0.617 54.675 54.000 0.096 0.000 0.681 73 D CB -1.108 39.755 40.800 0.105 0.000 1.070 73 D HN 0.425 nan 8.370 nan 0.000 0.432 74 L N 0.265 121.483 121.223 -0.010 0.000 3.255 74 L HA 0.323 4.663 4.340 0.000 0.000 0.293 74 L C 1.766 178.425 176.870 -0.352 0.000 1.302 74 L CA -0.398 54.280 54.840 -0.270 0.000 0.977 74 L CB 0.118 42.092 42.059 -0.142 0.000 1.390 74 L HN 0.139 nan 8.230 nan 0.000 0.588 75 M N -0.702 118.805 119.600 -0.155 0.000 2.562 75 M HA -0.089 4.391 4.480 0.000 0.000 0.257 75 M C 1.582 177.818 176.300 -0.107 0.000 1.099 75 M CA 1.551 56.782 55.300 -0.115 0.000 1.099 75 M CB -0.136 32.425 32.600 -0.065 0.000 1.427 75 M HN 0.466 nan 8.290 nan 0.000 0.489 76 Y N -0.602 119.689 120.300 -0.016 0.000 2.466 76 Y HA 0.386 4.936 4.550 0.000 0.000 0.272 76 Y C 0.647 176.544 175.900 -0.005 0.000 1.169 76 Y CA -1.182 56.908 58.100 -0.016 0.000 1.285 76 Y CB -1.297 37.156 38.460 -0.011 0.000 1.078 76 Y HN -0.012 nan 8.280 nan 0.000 0.523 77 V N -0.322 119.361 119.914 -0.385 0.000 2.881 77 V HA 0.419 4.539 4.120 0.000 0.000 0.303 77 V C -2.181 173.863 176.094 -0.084 0.000 1.070 77 V CA -2.550 59.634 62.300 -0.194 0.000 1.074 77 V CB 0.527 32.208 31.823 -0.238 0.000 1.012 77 V HN 0.045 nan 8.190 nan 0.000 0.482 78 P HA 0.290 nan 4.420 nan 0.000 0.268 78 P C -0.769 176.434 177.300 -0.162 0.000 1.205 78 P CA 0.023 63.077 63.100 -0.077 0.000 0.771 78 P CB 1.054 32.713 31.700 -0.067 0.000 0.858 79 V N 3.591 123.394 119.914 -0.185 0.000 2.656 79 V HA 0.286 4.407 4.120 0.000 0.000 0.307 79 V C 0.099 175.938 176.094 -0.425 0.000 1.051 79 V CA -0.798 61.299 62.300 -0.338 0.000 0.893 79 V CB 2.491 34.132 31.823 -0.304 0.000 0.999 79 V HN 0.257 nan 8.190 nan 0.000 0.426 80 V N 3.862 123.408 119.914 -0.612 0.000 2.398 80 V HA 0.443 4.564 4.120 0.000 0.000 0.286 80 V C -0.773 175.060 176.094 -0.434 0.000 1.026 80 V CA -0.632 61.388 62.300 -0.467 0.000 0.868 80 V CB 1.475 32.930 31.823 -0.613 0.000 0.982 80 V HN 0.937 nan 8.190 nan 0.000 0.443 81 H N 2.125 121.153 119.070 -0.071 0.000 2.581 81 H HA 0.570 5.126 4.556 0.000 0.000 0.308 81 H C 0.008 175.340 175.328 0.007 0.000 1.040 81 H CA 0.015 56.043 56.048 -0.034 0.000 1.231 81 H CB 1.436 31.175 29.762 -0.038 0.000 1.396 81 H HN 0.591 nan 8.280 nan 0.000 0.467 82 S N 3.989 119.742 115.700 0.088 0.000 2.519 82 S HA 0.069 4.539 4.470 0.000 0.000 0.309 82 S C 1.019 175.627 174.600 0.013 0.000 1.100 82 S CA -1.039 57.186 58.200 0.042 0.000 1.059 82 S CB 0.532 63.709 63.200 -0.038 0.000 1.008 82 S HN 0.871 nan 8.310 nan 0.000 0.478 83 W N 5.880 127.200 121.300 0.033 0.000 2.387 83 W HA -0.104 4.556 4.660 -0.000 0.000 0.272 83 W C 0.861 177.338 176.519 -0.069 0.000 1.224 83 W CA 0.513 57.838 57.345 -0.034 0.000 1.210 83 W CB -0.606 28.927 29.460 0.121 0.000 1.125 83 W HN 0.710 nan 8.180 nan 0.000 0.572 84 R N 0.860 120.819 120.500 -0.901 0.000 2.237 84 R HA 0.006 4.346 4.340 0.000 0.000 0.219 84 R C 2.072 178.173 176.300 -0.332 0.000 1.080 84 R CA 0.929 56.516 56.100 -0.854 0.000 0.995 84 R CB -0.294 29.510 30.300 -0.827 0.000 0.875 84 R HN 0.307 nan 8.270 nan 0.000 0.462 85 L N 0.571 121.680 121.223 -0.189 0.000 2.607 85 L HA 0.085 4.425 4.340 0.000 0.000 0.228 85 L C -0.050 176.822 176.870 0.003 0.000 1.123 85 L CA -0.379 54.431 54.840 -0.049 0.000 0.890 85 L CB -0.127 41.937 42.059 0.008 0.000 1.103 85 L HN 0.041 nan 8.230 nan 0.000 0.468 86 N N 1.450 120.061 118.700 -0.148 0.000 2.345 86 N HA -0.077 4.663 4.740 0.000 0.000 0.243 86 N C 0.320 175.655 175.510 -0.293 0.000 1.246 86 N CA 0.252 53.064 53.050 -0.396 0.000 0.863 86 N CB 0.274 38.247 38.487 -0.857 0.000 1.096 86 N HN 0.042 nan 8.380 nan 0.000 0.446 87 E N 0.967 120.797 120.200 -0.616 0.000 2.492 87 E HA -0.138 4.212 4.350 0.000 0.000 0.266 87 E C -0.043 176.610 176.600 0.088 0.000 1.047 87 E CA -0.051 56.233 56.400 -0.192 0.000 0.968 87 E CB 0.445 30.048 29.700 -0.162 0.000 0.960 87 E HN 0.362 nan 8.360 nan 0.000 0.452 88 R N 2.874 123.390 120.500 0.027 0.000 2.566 88 R HA -0.109 4.231 4.340 0.000 0.000 0.273 88 R C -0.223 175.959 176.300 -0.196 0.000 0.981 88 R CA -0.052 55.978 56.100 -0.117 0.000 1.091 88 R CB 0.224 30.297 30.300 -0.378 0.000 0.924 88 R HN 0.601 nan 8.270 nan 0.000 0.411 89 H N 4.195 123.103 119.070 -0.269 0.000 2.819 89 H HA -0.004 4.552 4.556 0.000 0.000 0.303 89 H C -0.483 174.543 175.328 -0.503 0.000 1.058 89 H CA 0.368 56.140 56.048 -0.460 0.000 1.471 89 H CB 0.499 29.773 29.762 -0.813 0.000 1.480 89 H HN 0.620 nan 8.280 nan 0.000 0.517 90 Y N 3.570 123.761 120.300 -0.183 0.000 2.532 90 Y HA 0.122 4.672 4.550 0.000 0.000 0.283 90 Y C 1.825 177.585 175.900 -0.235 0.000 1.181 90 Y CA 0.487 58.463 58.100 -0.206 0.000 1.256 90 Y CB 0.189 38.533 38.460 -0.193 0.000 1.112 90 Y HN 1.049 nan 8.280 nan 0.000 0.521 91 G N 1.432 110.283 108.800 0.086 0.000 2.634 91 G HA2 -0.422 3.538 3.960 0.000 0.000 0.309 91 G HA3 -0.422 3.538 3.960 0.000 0.000 0.309 91 G C 1.483 176.367 174.900 -0.027 0.000 1.265 91 G CA 0.622 45.735 45.100 0.021 0.000 0.998 91 G HN 0.567 nan 8.290 nan 0.000 0.551 92 A N -0.491 122.277 122.820 -0.087 0.000 2.216 92 A HA 0.344 4.664 4.320 0.000 0.000 0.214 92 A C 2.468 180.036 177.584 -0.026 0.000 1.160 92 A CA 1.861 53.882 52.037 -0.027 0.000 0.725 92 A CB -0.363 18.648 19.000 0.018 0.000 0.784 92 A HN 0.809 nan 8.150 nan 0.000 0.472 93 L N -0.192 120.934 121.223 -0.162 0.000 2.395 93 L HA -0.000 4.340 4.340 0.000 0.000 0.218 93 L C 0.643 177.492 176.870 -0.035 0.000 1.130 93 L CA -0.091 54.626 54.840 -0.205 0.000 0.826 93 L CB -0.598 41.021 42.059 -0.733 0.000 0.941 93 L HN 0.155 nan 8.230 nan 0.000 0.451 94 S N 0.892 116.618 115.700 0.044 0.000 2.596 94 S HA 0.228 4.698 4.470 0.000 0.000 0.298 94 S C 1.271 175.969 174.600 0.163 0.000 1.255 94 S CA 0.739 59.049 58.200 0.184 0.000 1.083 94 S CB 0.549 63.847 63.200 0.164 0.000 0.837 94 S HN 0.631 nan 8.310 nan 0.000 0.499 95 G N 2.300 111.147 108.800 0.078 0.000 2.234 95 G HA2 -0.209 3.752 3.960 0.000 0.000 0.235 95 G HA3 -0.209 3.752 3.960 0.000 0.000 0.235 95 G C -0.014 174.689 174.900 -0.329 0.000 0.997 95 G CA -0.319 44.557 45.100 -0.373 0.000 0.623 95 G HN 0.588 nan 8.290 nan 0.000 0.514 96 L N 1.893 123.078 121.223 -0.064 0.000 2.350 96 L HA 0.457 4.797 4.340 0.000 0.000 0.275 96 L C 0.902 177.773 176.870 0.001 0.000 1.099 96 L CA -0.790 54.051 54.840 0.000 0.000 0.808 96 L CB 0.898 43.039 42.059 0.137 0.000 1.149 96 L HN 0.488 nan 8.230 nan 0.000 0.442 97 N N 1.731 120.387 118.700 -0.072 0.000 2.431 97 N HA 0.212 4.952 4.740 0.000 0.000 0.289 97 N C 0.738 176.243 175.510 -0.009 0.000 1.277 97 N CA 0.058 53.046 53.050 -0.103 0.000 0.972 97 N CB 0.299 38.706 38.487 -0.133 0.000 1.143 97 N HN 0.440 nan 8.380 nan 0.000 0.578 98 K N -0.856 119.509 120.400 -0.058 0.000 2.057 98 K HA 0.120 4.440 4.320 0.000 0.000 0.206 98 K C 2.176 178.812 176.600 0.060 0.000 1.050 98 K CA 1.753 58.049 56.287 0.014 0.000 0.935 98 K CB -1.500 30.978 32.500 -0.037 0.000 0.715 98 K HN 0.742 nan 8.250 nan 0.000 0.439 99 A N 1.437 124.268 122.820 0.019 0.000 1.877 99 A HA -0.183 4.137 4.320 0.000 0.000 0.216 99 A C 2.261 179.864 177.584 0.033 0.000 1.186 99 A CA 1.865 53.914 52.037 0.020 0.000 0.620 99 A CB -0.356 18.642 19.000 -0.004 0.000 0.822 99 A HN 0.703 nan 8.150 nan 0.000 0.443 100 E N -0.855 119.362 120.200 0.028 0.000 2.110 100 E HA -0.120 4.230 4.350 0.000 0.000 0.193 100 E C 2.081 178.725 176.600 0.073 0.000 0.988 100 E CA 1.582 57.997 56.400 0.025 0.000 0.804 100 E CB -0.284 29.418 29.700 0.004 0.000 0.745 100 E HN 0.609 nan 8.360 nan 0.000 0.458 101 T N 0.860 115.517 114.554 0.173 0.000 2.708 101 T HA -0.156 4.194 4.350 0.000 0.000 0.266 101 T C 2.032 176.907 174.700 0.291 0.000 1.037 101 T CA 1.225 63.520 62.100 0.325 0.000 1.146 101 T CB -0.267 68.867 68.868 0.444 0.000 0.865 101 T HN 0.252 nan 8.240 nan 0.000 0.435 102 A N 1.508 124.442 122.820 0.190 0.000 1.908 102 A HA 0.110 4.430 4.320 0.000 0.000 0.218 102 A C 2.639 180.264 177.584 0.068 0.000 1.181 102 A CA 1.914 54.029 52.037 0.130 0.000 0.627 102 A CB -1.113 17.938 19.000 0.085 0.000 0.818 102 A HN 0.513 nan 8.150 nan 0.000 0.445 103 A N -0.521 122.317 122.820 0.029 0.000 1.902 103 A HA -0.148 4.172 4.320 0.000 0.000 0.217 103 A C 2.148 179.684 177.584 -0.081 0.000 1.181 103 A CA 2.005 54.030 52.037 -0.021 0.000 0.623 103 A CB -0.377 18.606 19.000 -0.028 0.000 0.818 103 A HN 0.544 nan 8.150 nan 0.000 0.443 104 K N -2.312 117.989 120.400 -0.164 0.000 2.116 104 K HA -0.054 4.266 4.320 0.000 0.000 0.203 104 K C 1.168 177.482 176.600 -0.477 0.000 1.052 104 K CA 1.301 57.335 56.287 -0.422 0.000 0.952 104 K CB -0.094 31.975 32.500 -0.718 0.000 0.729 104 K HN 0.557 nan 8.250 nan 0.000 0.446 105 Y N -0.680 119.667 120.300 0.079 0.000 2.430 105 Y HA 0.325 4.875 4.550 0.000 0.000 0.248 105 Y C 0.607 176.484 175.900 -0.038 0.000 1.108 105 Y CA 0.127 58.264 58.100 0.060 0.000 1.264 105 Y CB 1.209 39.792 38.460 0.204 0.000 1.172 105 Y HN 0.176 nan 8.280 nan 0.000 0.520 106 G N 0.694 109.549 108.800 0.091 0.000 2.712 106 G HA2 -0.223 3.737 3.960 0.000 0.000 0.686 106 G HA3 -0.223 3.737 3.960 0.000 0.000 0.686 106 G C -0.225 174.682 174.900 0.012 0.000 1.321 106 G CA -0.206 44.909 45.100 0.024 0.000 0.813 106 G HN 0.120 nan 8.290 nan 0.000 0.599 107 D N 0.482 120.882 120.400 0.001 0.000 2.144 107 D HA -0.027 4.613 4.640 0.000 0.000 0.200 107 D C 2.297 178.574 176.300 -0.038 0.000 0.978 107 D CA 1.686 55.688 54.000 0.002 0.000 0.833 107 D CB 0.047 40.850 40.800 0.005 0.000 0.961 107 D HN 0.730 nan 8.370 nan 0.000 0.470 108 E N 0.204 120.363 120.200 -0.067 0.000 2.051 108 E HA -0.212 4.138 4.350 0.000 0.000 0.192 108 E C 1.999 178.486 176.600 -0.188 0.000 0.991 108 E CA 0.884 57.226 56.400 -0.097 0.000 0.799 108 E CB 0.001 29.649 29.700 -0.086 0.000 0.748 108 E HN 0.043 nan 8.360 nan 0.000 0.449 109 Q N 0.743 120.367 119.800 -0.294 0.000 2.124 109 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 109 Q C 2.038 177.573 176.000 -0.774 0.000 0.977 109 Q CA 1.215 56.634 55.803 -0.640 0.000 0.850 109 Q CB -0.175 28.104 28.738 -0.766 0.000 0.901 109 Q HN 0.123 nan 8.270 nan 0.000 0.429 110 V N 0.046 119.759 119.914 -0.335 0.000 2.343 110 V HA -0.237 3.883 4.120 0.000 0.000 0.247 110 V C 2.100 178.229 176.094 0.058 0.000 1.051 110 V CA 1.351 63.666 62.300 0.026 0.000 1.036 110 V CB -0.566 31.355 31.823 0.164 0.000 0.654 110 V HN 0.326 nan 8.190 nan 0.000 0.451 111 L N -0.274 120.943 121.223 -0.010 0.000 2.012 111 L HA -0.139 4.201 4.340 0.000 0.000 0.210 111 L C 2.443 179.322 176.870 0.015 0.000 1.073 111 L CA 1.685 56.536 54.840 0.019 0.000 0.748 111 L CB -1.133 40.923 42.059 -0.004 0.000 0.891 111 L HN 0.162 nan 8.230 nan 0.000 0.431 112 V N -1.769 118.099 119.914 -0.077 0.000 2.287 112 V HA -0.304 3.816 4.120 0.000 0.000 0.248 112 V C 2.340 178.477 176.094 0.071 0.000 1.053 112 V CA 1.588 63.852 62.300 -0.060 0.000 1.027 112 V CB -0.708 31.008 31.823 -0.179 0.000 0.646 112 V HN 0.458 nan 8.190 nan 0.000 0.447 113 W N 0.411 121.718 121.300 0.013 0.000 2.335 113 W HA -0.119 4.541 4.660 0.000 0.000 0.311 113 W C 2.735 179.287 176.519 0.054 0.000 1.213 113 W CA 1.571 58.921 57.345 0.008 0.000 1.274 113 W CB -1.014 28.425 29.460 -0.035 0.000 1.148 113 W HN 0.194 nan 8.180 nan 0.000 0.498 114 R N 0.555 121.241 120.500 0.311 0.000 2.105 114 R HA -0.176 4.164 4.340 0.000 0.000 0.239 114 R C 2.398 178.810 176.300 0.186 0.000 1.135 114 R CA 1.884 58.127 56.100 0.239 0.000 0.967 114 R CB -0.326 30.093 30.300 0.197 0.000 0.861 114 R HN 0.077 nan 8.270 nan 0.000 0.442 115 R N -0.507 120.086 120.500 0.155 0.000 2.156 115 R HA 0.068 4.408 4.340 0.000 0.000 0.207 115 R C 0.151 176.538 176.300 0.145 0.000 1.040 115 R CA 0.464 56.639 56.100 0.126 0.000 1.013 115 R CB 0.141 30.493 30.300 0.087 0.000 0.931 115 R HN -0.026 nan 8.270 nan 0.000 0.465 116 S N 0.243 116.040 115.700 0.162 0.000 2.474 116 S HA -0.002 4.468 4.470 0.000 0.000 0.276 116 S C 0.362 175.078 174.600 0.195 0.000 1.227 116 S CA -0.663 57.636 58.200 0.165 0.000 1.050 116 S CB 0.689 63.981 63.200 0.153 0.000 0.939 116 S HN 0.388 nan 8.310 nan 0.000 0.490 117 Y N 4.386 124.721 120.300 0.059 0.000 2.352 117 Y HA -0.048 4.502 4.550 0.000 0.000 0.292 117 Y C 1.437 177.357 175.900 0.033 0.000 1.136 117 Y CA 2.080 60.206 58.100 0.044 0.000 1.227 117 Y CB 0.194 38.673 38.460 0.032 0.000 0.991 117 Y HN 0.813 nan 8.280 nan 0.000 0.545 118 D N -2.666 117.769 120.400 0.059 0.000 2.513 118 D HA 0.123 4.763 4.640 0.000 0.000 0.222 118 D C -0.352 175.944 176.300 -0.006 0.000 1.210 118 D CA 0.015 53.995 54.000 -0.033 0.000 0.825 118 D CB -0.611 40.216 40.800 0.045 0.000 1.037 118 D HN 0.026 nan 8.370 nan 0.000 0.506 119 T N 3.392 117.971 114.554 0.042 0.000 2.756 119 T HA 0.461 4.811 4.350 0.000 0.000 0.290 119 T C -2.620 172.101 174.700 0.034 0.000 0.985 119 T CA -1.178 60.971 62.100 0.082 0.000 0.955 119 T CB 2.100 71.080 68.868 0.186 0.000 0.930 119 T HN 0.055 nan 8.240 nan 0.000 0.451 120 P HA 0.413 nan 4.420 nan 0.000 0.281 120 P C -2.785 174.301 177.300 -0.356 0.000 1.249 120 P CA -2.107 60.875 63.100 -0.196 0.000 0.810 120 P CB 0.136 31.724 31.700 -0.186 0.000 1.008 121 P HA 0.194 nan 4.420 nan 0.000 0.271 121 P C -2.392 174.534 177.300 -0.623 0.000 1.233 121 P CA -1.260 61.132 63.100 -1.181 0.000 0.789 121 P CB -1.532 29.537 31.700 -1.052 0.000 0.951 122 P HA 0.038 nan 4.420 nan 0.000 0.264 122 P C -0.449 176.724 177.300 -0.212 0.000 1.183 122 P CA 0.573 63.520 63.100 -0.255 0.000 0.763 122 P CB 0.083 31.671 31.700 -0.186 0.000 0.807 123 A N 4.068 126.805 122.820 -0.138 0.000 2.322 123 A HA 0.338 4.658 4.320 0.000 0.000 0.269 123 A C 0.154 177.685 177.584 -0.087 0.000 1.094 123 A CA -0.597 51.358 52.037 -0.138 0.000 0.807 123 A CB -0.185 18.735 19.000 -0.134 0.000 1.047 123 A HN 0.530 nan 8.150 nan 0.000 0.487 124 L N 1.744 122.914 121.223 -0.087 0.000 2.514 124 L HA 0.050 4.390 4.340 0.000 0.000 0.280 124 L C 0.631 177.477 176.870 -0.039 0.000 1.223 124 L CA -0.220 54.593 54.840 -0.045 0.000 0.864 124 L CB 0.168 42.200 42.059 -0.045 0.000 1.118 124 L HN 0.649 nan 8.230 nan 0.000 0.494 125 E N 3.672 123.869 120.200 -0.005 0.000 2.392 125 E HA 0.021 4.371 4.350 0.000 0.000 0.264 125 E C -1.514 175.107 176.600 0.035 0.000 1.024 125 E CA -1.610 54.797 56.400 0.011 0.000 0.903 125 E CB 0.540 30.253 29.700 0.020 0.000 0.963 125 E HN 0.346 nan 8.360 nan 0.000 0.432 126 P HA -0.105 nan 4.420 nan 0.000 0.219 126 P C 1.028 178.430 177.300 0.170 0.000 1.146 126 P CA 1.247 64.456 63.100 0.183 0.000 0.808 126 P CB 0.279 32.050 31.700 0.118 0.000 0.779 127 G N -1.346 107.506 108.800 0.086 0.000 3.042 127 G HA2 -0.066 3.894 3.960 0.000 0.000 0.212 127 G HA3 -0.066 3.894 3.960 0.000 0.000 0.212 127 G C 0.379 175.315 174.900 0.060 0.000 1.166 127 G CA -0.118 45.025 45.100 0.071 0.000 0.767 127 G HN 0.201 nan 8.290 nan 0.000 0.546 128 D N 0.308 120.739 120.400 0.052 0.000 2.449 128 D HA 0.218 4.859 4.640 0.000 0.000 0.236 128 D C 1.651 177.980 176.300 0.048 0.000 1.149 128 D CA 0.645 54.670 54.000 0.043 0.000 0.878 128 D CB 1.028 41.848 40.800 0.034 0.000 1.198 128 D HN 0.263 nan 8.370 nan 0.000 0.446 129 E N 3.834 124.064 120.200 0.050 0.000 2.160 129 E HA -0.214 4.136 4.350 0.000 0.000 0.195 129 E C 2.021 178.655 176.600 0.058 0.000 0.991 129 E CA 1.347 57.779 56.400 0.054 0.000 0.810 129 E CB -0.457 29.275 29.700 0.054 0.000 0.742 129 E HN 0.610 nan 8.360 nan 0.000 0.466 130 R N -0.151 120.384 120.500 0.059 0.000 2.307 130 R HA 0.352 4.692 4.340 0.000 0.000 0.199 130 R C 1.363 177.689 176.300 0.044 0.000 1.000 130 R CA 0.238 56.378 56.100 0.067 0.000 1.023 130 R CB -0.098 30.249 30.300 0.079 0.000 0.908 130 R HN 0.411 nan 8.270 nan 0.000 0.473 131 A N 2.341 125.160 122.820 -0.002 0.000 2.425 131 A HA 0.156 4.476 4.320 0.000 0.000 0.242 131 A C -1.439 176.055 177.584 -0.151 0.000 1.077 131 A CA -1.023 50.934 52.037 -0.133 0.000 0.781 131 A CB 0.088 19.007 19.000 -0.135 0.000 1.020 131 A HN 0.029 nan 8.150 nan 0.000 0.494 132 P HA 0.002 nan 4.420 nan 0.000 0.251 132 P C 0.375 177.665 177.300 -0.016 0.000 1.223 132 P CA 0.736 63.764 63.100 -0.119 0.000 0.796 132 P CB 0.025 31.536 31.700 -0.315 0.000 1.068 133 Y N 1.355 121.685 120.300 0.050 0.000 2.274 133 Y HA -0.018 4.532 4.550 0.000 0.000 0.290 133 Y C 2.692 178.623 175.900 0.053 0.000 1.145 133 Y CA 1.176 59.293 58.100 0.029 0.000 1.203 133 Y CB -1.545 36.907 38.460 -0.014 0.000 0.984 133 Y HN -0.002 nan 8.280 nan 0.000 0.533 134 A N -0.981 121.956 122.820 0.195 0.000 2.178 134 A HA -0.012 4.308 4.320 0.000 0.000 0.211 134 A C 0.639 178.279 177.584 0.093 0.000 1.157 134 A CA 0.031 52.142 52.037 0.123 0.000 0.780 134 A CB -0.304 18.751 19.000 0.093 0.000 0.828 134 A HN 0.175 nan 8.150 nan 0.000 0.476 135 D N 0.878 121.353 120.400 0.125 0.000 2.417 135 D HA 0.099 4.739 4.640 0.000 0.000 0.250 135 D C -1.405 174.876 176.300 -0.032 0.000 1.166 135 D CA -1.532 52.505 54.000 0.062 0.000 0.881 135 D CB 1.277 42.167 40.800 0.149 0.000 1.164 135 D HN 0.098 nan 8.370 nan 0.000 0.467 136 P HA -0.100 nan 4.420 nan 0.000 0.222 136 P C 1.079 178.258 177.300 -0.202 0.000 1.147 136 P CA 0.693 63.731 63.100 -0.102 0.000 0.790 136 P CB 0.354 32.003 31.700 -0.085 0.000 0.780 137 R N -0.963 119.294 120.500 -0.405 0.000 2.127 137 R HA -0.124 4.216 4.340 0.000 0.000 0.238 137 R C 1.215 177.138 176.300 -0.629 0.000 1.134 137 R CA 1.316 57.025 56.100 -0.652 0.000 0.975 137 R CB -0.581 29.054 30.300 -1.109 0.000 0.865 137 R HN 0.334 nan 8.270 nan 0.000 0.447 138 Y N -1.281 119.001 120.300 -0.030 0.000 2.636 138 Y HA 0.400 4.950 4.550 0.000 0.000 0.260 138 Y C 1.540 177.404 175.900 -0.061 0.000 1.177 138 Y CA -0.555 57.497 58.100 -0.080 0.000 1.209 138 Y CB -0.134 38.272 38.460 -0.090 0.000 1.166 138 Y HN -0.011 nan 8.280 nan 0.000 0.531 139 A N 0.783 123.624 122.820 0.035 0.000 1.978 139 A HA -0.183 4.138 4.320 0.000 0.000 0.220 139 A C 2.048 179.651 177.584 0.031 0.000 1.170 139 A CA 1.627 53.683 52.037 0.032 0.000 0.636 139 A CB -0.207 18.796 19.000 0.004 0.000 0.810 139 A HN 0.356 nan 8.150 nan 0.000 0.448 140 K N -0.621 119.799 120.400 0.034 0.000 2.358 140 K HA 0.231 4.551 4.320 0.000 0.000 0.197 140 K C -0.484 176.138 176.600 0.037 0.000 1.025 140 K CA -0.119 56.191 56.287 0.039 0.000 1.104 140 K CB 0.683 33.214 32.500 0.051 0.000 0.855 140 K HN 0.265 nan 8.250 nan 0.000 0.531 141 V N 4.135 124.049 119.914 -0.001 0.000 2.488 141 V HA 0.098 4.218 4.120 0.000 0.000 0.277 141 V C -2.241 173.815 176.094 -0.064 0.000 1.046 141 V CA -1.782 60.466 62.300 -0.086 0.000 0.986 141 V CB 0.463 32.055 31.823 -0.384 0.000 0.989 141 V HN 0.060 nan 8.190 nan 0.000 0.475 142 P HA 0.045 nan 4.420 nan 0.000 0.261 142 P C 0.889 178.163 177.300 -0.043 0.000 1.183 142 P CA 0.194 63.283 63.100 -0.019 0.000 0.761 142 P CB 0.378 32.082 31.700 0.007 0.000 0.785 143 R N 4.098 124.586 120.500 -0.021 0.000 2.133 143 R HA -0.216 4.124 4.340 0.000 0.000 0.247 143 R C 1.719 178.028 176.300 0.015 0.000 1.151 143 R CA 1.705 57.811 56.100 0.010 0.000 0.971 143 R CB -0.044 30.223 30.300 -0.055 0.000 0.866 143 R HN 0.556 nan 8.270 nan 0.000 0.447 144 E N 0.060 120.246 120.200 -0.023 0.000 2.347 144 E HA -0.203 4.148 4.350 0.000 0.000 0.196 144 E C 1.152 177.730 176.600 -0.036 0.000 1.008 144 E CA 0.985 57.369 56.400 -0.026 0.000 0.852 144 E CB -0.132 29.552 29.700 -0.027 0.000 0.783 144 E HN 0.542 nan 8.360 nan 0.000 0.505 145 Q N 0.330 120.096 119.800 -0.056 0.000 2.425 145 Q HA 0.218 4.558 4.340 0.000 0.000 0.204 145 Q C 0.384 176.262 176.000 -0.204 0.000 0.933 145 Q CA -0.016 55.746 55.803 -0.068 0.000 0.939 145 Q CB 0.365 29.094 28.738 -0.016 0.000 1.044 145 Q HN 0.266 nan 8.270 nan 0.000 0.513 146 L N 3.700 124.770 121.223 -0.256 0.000 2.281 146 L HA 0.255 4.595 4.340 0.000 0.000 0.285 146 L C -2.013 174.575 176.870 -0.469 0.000 1.074 146 L CA -1.776 52.809 54.840 -0.425 0.000 0.817 146 L CB 0.441 42.264 42.059 -0.394 0.000 1.168 146 L HN -0.073 nan 8.230 nan 0.000 0.434 147 P HA 0.174 nan 4.420 nan 0.000 0.282 147 P C 0.120 176.771 177.300 -1.081 0.000 1.249 147 P CA -0.437 62.222 63.100 -0.735 0.000 0.806 147 P CB 1.583 32.840 31.700 -0.739 0.000 0.984 148 L N 0.432 121.171 121.223 -0.807 0.000 2.585 148 L HA 0.238 4.578 4.340 0.000 0.000 0.226 148 L C 1.122 177.545 176.870 -0.745 0.000 1.113 148 L CA 0.545 54.919 54.840 -0.778 0.000 0.876 148 L CB 0.214 42.053 42.059 -0.366 0.000 1.072 148 L HN 0.523 nan 8.230 nan 0.000 0.468 149 T N -0.583 113.538 114.554 -0.721 0.000 2.831 149 T HA 0.317 4.667 4.350 0.000 0.000 0.333 149 T C -1.897 172.583 174.700 -0.367 0.000 1.684 149 T CA -0.545 61.318 62.100 -0.395 0.000 1.049 149 T CB 1.669 70.368 68.868 -0.282 0.000 1.518 149 T HN 0.096 nan 8.240 nan 0.000 0.491 150 E N 1.141 121.171 120.200 -0.283 0.000 2.321 150 E HA 0.495 4.845 4.350 0.000 0.000 0.278 150 E C -0.442 176.006 176.600 -0.254 0.000 0.902 150 E CA -0.983 55.265 56.400 -0.254 0.000 0.758 150 E CB 1.645 31.213 29.700 -0.220 0.000 1.213 150 E HN 0.952 nan 8.360 nan 0.000 0.426 151 C N 0.870 120.036 119.300 -0.222 0.000 2.403 151 C HA 0.379 4.839 4.460 0.000 0.000 0.361 151 C C 1.801 176.637 174.990 -0.257 0.000 1.274 151 C CA -0.759 58.131 59.018 -0.214 0.000 2.433 151 C CB -0.011 27.618 27.740 -0.185 0.000 2.323 151 C HN 0.942 nan 8.230 nan 0.000 0.614 152 L N 1.200 122.263 121.223 -0.267 0.000 2.191 152 L HA -0.067 4.273 4.340 0.000 0.000 0.212 152 L C 2.610 179.179 176.870 -0.502 0.000 1.103 152 L CA 1.931 56.609 54.840 -0.270 0.000 0.769 152 L CB -1.140 40.868 42.059 -0.085 0.000 0.908 152 L HN 0.954 nan 8.230 nan 0.000 0.438 153 K N -0.591 119.272 120.400 -0.894 0.000 2.032 153 K HA -0.217 4.104 4.320 0.000 0.000 0.209 153 K C 1.691 178.106 176.600 -0.308 0.000 1.048 153 K CA 1.899 57.697 56.287 -0.815 0.000 0.927 153 K CB -0.178 31.905 32.500 -0.695 0.000 0.712 153 K HN 0.397 nan 8.250 nan 0.000 0.441 154 D N 0.028 120.283 120.400 -0.241 0.000 2.104 154 D HA -0.142 4.498 4.640 0.000 0.000 0.194 154 D C 1.883 178.127 176.300 -0.092 0.000 0.994 154 D CA 1.731 55.649 54.000 -0.138 0.000 0.830 154 D CB -0.567 40.148 40.800 -0.142 0.000 0.959 154 D HN 0.307 nan 8.370 nan 0.000 0.452 155 T N 1.003 115.493 114.554 -0.107 0.000 2.708 155 T HA -0.099 4.251 4.350 0.000 0.000 0.266 155 T C 2.325 177.002 174.700 -0.038 0.000 1.037 155 T CA 0.846 62.919 62.100 -0.045 0.000 1.146 155 T CB -0.423 68.415 68.868 -0.049 0.000 0.865 155 T HN -0.027 nan 8.240 nan 0.000 0.435 156 V N 1.774 121.659 119.914 -0.048 0.000 2.332 156 V HA -0.190 3.930 4.120 0.000 0.000 0.248 156 V C 2.897 178.972 176.094 -0.032 0.000 1.055 156 V CA 1.737 64.030 62.300 -0.012 0.000 1.038 156 V CB -1.211 30.653 31.823 0.069 0.000 0.651 156 V HN 0.548 nan 8.190 nan 0.000 0.450 157 A N 1.320 124.118 122.820 -0.036 0.000 1.972 157 A HA -0.212 4.108 4.320 0.000 0.000 0.219 157 A C 2.230 179.791 177.584 -0.038 0.000 1.169 157 A CA 2.013 54.032 52.037 -0.031 0.000 0.635 157 A CB -0.359 18.627 19.000 -0.023 0.000 0.810 157 A HN 0.724 nan 8.150 nan 0.000 0.446 158 R N -1.250 119.228 120.500 -0.037 0.000 2.280 158 R HA 0.252 4.592 4.340 0.000 0.000 0.195 158 R C 1.189 177.378 176.300 -0.185 0.000 0.935 158 R CA 1.042 57.098 56.100 -0.073 0.000 1.033 158 R CB -0.854 29.463 30.300 0.028 0.000 0.964 158 R HN 0.150 nan 8.270 nan 0.000 0.489 159 V N 1.239 121.074 119.914 -0.132 0.000 2.346 159 V HA -0.075 4.045 4.120 0.000 0.000 0.244 159 V C 2.202 178.215 176.094 -0.135 0.000 1.037 159 V CA 1.401 63.614 62.300 -0.145 0.000 1.029 159 V CB -0.403 31.369 31.823 -0.086 0.000 0.663 159 V HN 0.260 nan 8.190 nan 0.000 0.454 160 L N -0.129 121.021 121.223 -0.121 0.000 2.131 160 L HA -0.115 4.225 4.340 0.000 0.000 0.210 160 L C -0.063 176.739 176.870 -0.113 0.000 1.092 160 L CA 1.426 56.179 54.840 -0.145 0.000 0.759 160 L CB -1.816 40.120 42.059 -0.206 0.000 0.903 160 L HN 0.370 nan 8.230 nan 0.000 0.435 161 P HA -0.206 nan 4.420 nan 0.000 0.218 161 P C 1.713 178.959 177.300 -0.091 0.000 1.146 161 P CA 1.035 64.084 63.100 -0.085 0.000 0.813 161 P CB 0.081 31.733 31.700 -0.079 0.000 0.778 162 L N -1.530 119.623 121.223 -0.116 0.000 2.191 162 L HA -0.101 4.239 4.340 0.000 0.000 0.212 162 L C 2.088 178.869 176.870 -0.148 0.000 1.103 162 L CA 1.462 56.214 54.840 -0.146 0.000 0.769 162 L CB -1.262 40.693 42.059 -0.174 0.000 0.908 162 L HN 0.142 nan 8.230 nan 0.000 0.438 163 W N 0.049 121.192 121.300 -0.262 0.000 2.353 163 W HA -0.271 4.389 4.660 0.000 0.000 0.319 163 W C 2.079 178.473 176.519 -0.209 0.000 1.207 163 W CA 1.706 58.895 57.345 -0.259 0.000 1.291 163 W CB -0.197 29.063 29.460 -0.333 0.000 1.159 163 W HN 0.250 nan 8.180 nan 0.000 0.478 164 N N 0.469 119.093 118.700 -0.125 0.000 2.300 164 N HA -0.119 4.621 4.740 0.000 0.000 0.179 164 N C 1.557 176.955 175.510 -0.187 0.000 1.016 164 N CA 1.486 54.431 53.050 -0.175 0.000 0.876 164 N CB -0.510 37.952 38.487 -0.043 0.000 0.979 164 N HN 0.384 nan 8.380 nan 0.000 0.432 165 E N -0.342 119.768 120.200 -0.150 0.000 2.106 165 E HA -0.003 4.347 4.350 0.000 0.000 0.192 165 E C 1.009 177.517 176.600 -0.153 0.000 0.984 165 E CA 1.051 57.379 56.400 -0.120 0.000 0.806 165 E CB 0.204 29.855 29.700 -0.082 0.000 0.750 165 E HN 0.182 nan 8.360 nan 0.000 0.458 166 S N -0.895 114.658 115.700 -0.245 0.000 3.448 166 S HA 0.169 4.639 4.470 0.000 0.000 0.254 166 S C 1.770 176.099 174.600 -0.452 0.000 1.102 166 S CA -0.370 57.669 58.200 -0.269 0.000 0.797 166 S CB 0.190 63.242 63.200 -0.248 0.000 0.891 166 S HN 0.005 nan 8.310 nan 0.000 0.474 167 I N 2.648 122.832 120.570 -0.642 0.000 2.193 167 I HA -0.029 4.141 4.170 0.000 0.000 0.240 167 I C 2.694 178.327 176.117 -0.805 0.000 1.084 167 I CA 1.254 62.115 61.300 -0.732 0.000 1.365 167 I CB -0.382 37.232 38.000 -0.643 0.000 1.064 167 I HN 0.312 nan 8.210 nan 0.000 0.410 168 A N 1.370 123.481 122.820 -1.182 0.000 1.883 168 A HA -0.107 4.213 4.320 0.000 0.000 0.217 168 A C 0.041 177.291 177.584 -0.556 0.000 1.186 168 A CA 1.833 53.228 52.037 -1.069 0.000 0.624 168 A CB -2.030 16.231 19.000 -1.232 0.000 0.822 168 A HN 0.272 nan 8.150 nan 0.000 0.444 169 P HA -0.077 nan 4.420 nan 0.000 0.217 169 P C 1.653 178.814 177.300 -0.231 0.000 1.150 169 P CA 1.820 64.764 63.100 -0.261 0.000 0.832 169 P CB -0.139 31.448 31.700 -0.189 0.000 0.787 170 A N -0.441 122.236 122.820 -0.238 0.000 1.902 170 A HA -0.144 4.176 4.320 0.000 0.000 0.217 170 A C 2.363 179.831 177.584 -0.193 0.000 1.181 170 A CA 1.756 53.702 52.037 -0.151 0.000 0.623 170 A CB -1.705 17.254 19.000 -0.069 0.000 0.818 170 A HN 0.027 nan 8.150 nan 0.000 0.443 171 V N 0.444 120.176 119.914 -0.303 0.000 2.287 171 V HA -0.243 3.877 4.120 0.000 0.000 0.248 171 V C 2.533 178.258 176.094 -0.616 0.000 1.053 171 V CA 2.186 64.254 62.300 -0.386 0.000 1.027 171 V CB -0.568 31.010 31.823 -0.408 0.000 0.646 171 V HN 0.406 nan 8.190 nan 0.000 0.447 172 K N 0.335 120.411 120.400 -0.539 0.000 2.147 172 K HA -0.008 4.312 4.320 0.000 0.000 0.205 172 K C 2.044 178.520 176.600 -0.208 0.000 1.049 172 K CA 1.402 57.417 56.287 -0.454 0.000 0.936 172 K CB -0.681 31.677 32.500 -0.237 0.000 0.722 172 K HN 0.494 nan 8.250 nan 0.000 0.446 173 A N 0.059 122.785 122.820 -0.157 0.000 2.239 173 A HA 0.176 4.496 4.320 0.000 0.000 0.209 173 A C 1.345 178.925 177.584 -0.006 0.000 1.171 173 A CA 1.179 53.182 52.037 -0.057 0.000 0.768 173 A CB -0.368 18.601 19.000 -0.050 0.000 0.790 173 A HN 0.384 nan 8.150 nan 0.000 0.478 174 G N -0.900 107.896 108.800 -0.006 0.000 2.157 174 G HA2 -0.217 3.743 3.960 0.000 0.000 0.248 174 G HA3 -0.217 3.743 3.960 0.000 0.000 0.248 174 G C 0.042 174.984 174.900 0.071 0.000 0.979 174 G CA 0.231 45.386 45.100 0.091 0.000 0.650 174 G HN 0.406 nan 8.290 nan 0.000 0.529 175 K N 0.682 121.100 120.400 0.029 0.000 2.298 175 K HA 0.350 4.670 4.320 0.000 0.000 0.280 175 K C 0.346 177.008 176.600 0.104 0.000 1.032 175 K CA -0.194 56.130 56.287 0.062 0.000 0.958 175 K CB 0.757 33.285 32.500 0.047 0.000 0.978 175 K HN 0.213 nan 8.250 nan 0.000 0.472 176 Q N 2.052 121.944 119.800 0.154 0.000 2.361 176 Q HA 0.224 4.564 4.340 0.000 0.000 0.250 176 Q C -0.350 175.875 176.000 0.374 0.000 1.023 176 Q CA -0.359 55.592 55.803 0.246 0.000 0.915 176 Q CB 0.743 29.594 28.738 0.188 0.000 1.238 176 Q HN 0.214 nan 8.270 nan 0.000 0.451 177 V N 4.133 124.233 119.914 0.310 0.000 2.427 177 V HA 0.386 4.506 4.120 0.000 0.000 0.286 177 V C -0.208 175.909 176.094 0.039 0.000 1.034 177 V CA -0.891 61.518 62.300 0.183 0.000 0.893 177 V CB 1.600 33.474 31.823 0.086 0.000 0.982 177 V HN 0.563 nan 8.190 nan 0.000 0.452 178 L N 6.505 127.547 121.223 -0.300 0.000 2.329 178 L HA 0.684 5.024 4.340 0.000 0.000 0.279 178 L C -0.676 176.055 176.870 -0.231 0.000 1.014 178 L CA 0.056 54.541 54.840 -0.592 0.000 0.814 178 L CB 1.458 42.716 42.059 -1.335 0.000 1.257 178 L HN 0.556 nan 8.230 nan 0.000 0.424 179 I N 5.245 125.719 120.570 -0.160 0.000 2.411 179 I HA 0.580 4.750 4.170 0.000 0.000 0.284 179 I C -0.351 175.710 176.117 -0.092 0.000 1.012 179 I CA -0.569 60.689 61.300 -0.070 0.000 1.119 179 I CB 1.731 39.709 38.000 -0.037 0.000 1.261 179 I HN 0.778 nan 8.210 nan 0.000 0.448 180 A N 5.505 128.271 122.820 -0.091 0.000 2.277 180 A HA 0.913 5.233 4.320 0.000 0.000 0.318 180 A C -0.108 177.416 177.584 -0.100 0.000 1.339 180 A CA -0.077 51.902 52.037 -0.097 0.000 0.875 180 A CB 0.788 19.727 19.000 -0.101 0.000 1.158 180 A HN 0.853 nan 8.150 nan 0.000 0.514 181 A N 2.416 125.165 122.820 -0.118 0.000 4.504 181 A HA 0.876 5.196 4.320 0.000 0.000 0.202 181 A C -0.572 176.841 177.584 -0.284 0.000 0.770 181 A CA -0.451 51.502 52.037 -0.140 0.000 0.714 181 A CB 0.724 19.742 19.000 0.030 0.000 1.741 181 A HN 0.795 nan 8.150 nan 0.000 0.888 182 H N -1.470 117.643 119.070 0.072 0.000 2.865 182 H HA 0.423 4.979 4.556 0.000 0.000 0.372 182 H C 1.330 176.683 175.328 0.042 0.000 1.173 182 H CA -0.176 55.936 56.048 0.107 0.000 1.147 182 H CB 1.702 31.562 29.762 0.164 0.000 1.805 182 H HN 0.847 nan 8.280 nan 0.000 0.553 183 G N 0.952 109.842 108.800 0.150 0.000 2.599 183 G HA2 -0.338 3.622 3.960 0.000 0.000 0.219 183 G HA3 -0.338 3.622 3.960 0.000 0.000 0.219 183 G C 1.169 176.144 174.900 0.124 0.000 1.193 183 G CA 0.898 46.062 45.100 0.106 0.000 0.778 183 G HN 0.565 nan 8.290 nan 0.000 0.589 184 N N 0.579 119.374 118.700 0.157 0.000 2.354 184 N HA -0.074 4.667 4.740 0.000 0.000 0.179 184 N C 2.642 178.201 175.510 0.081 0.000 1.021 184 N CA 1.366 54.484 53.050 0.114 0.000 0.887 184 N CB -0.105 38.442 38.487 0.099 0.000 0.974 184 N HN 0.492 nan 8.380 nan 0.000 0.437 185 S N 1.017 116.776 115.700 0.097 0.000 2.387 185 S HA 0.046 4.516 4.470 0.000 0.000 0.226 185 S C 2.158 176.777 174.600 0.031 0.000 1.026 185 S CA 0.360 58.594 58.200 0.057 0.000 0.972 185 S CB -0.573 62.670 63.200 0.071 0.000 0.814 185 S HN 0.166 nan 8.310 nan 0.000 0.477 186 L N 0.958 122.207 121.223 0.043 0.000 2.046 186 L HA -0.023 4.317 4.340 0.000 0.000 0.208 186 L C 3.129 179.994 176.870 -0.009 0.000 1.077 186 L CA 1.256 56.098 54.840 0.004 0.000 0.747 186 L CB -0.515 41.551 42.059 0.013 0.000 0.896 186 L HN 0.273 nan 8.230 nan 0.000 0.432 187 R N 0.052 120.568 120.500 0.026 0.000 2.103 187 R HA -0.202 4.138 4.340 0.000 0.000 0.242 187 R C 2.441 178.747 176.300 0.010 0.000 1.142 187 R CA 1.485 57.602 56.100 0.028 0.000 0.960 187 R CB -0.540 29.801 30.300 0.069 0.000 0.858 187 R HN 0.390 nan 8.270 nan 0.000 0.439 188 A N 1.259 124.087 122.820 0.013 0.000 1.865 188 A HA -0.166 4.154 4.320 0.000 0.000 0.217 188 A C 2.208 179.763 177.584 -0.047 0.000 1.191 188 A CA 1.293 53.332 52.037 0.002 0.000 0.623 188 A CB -0.623 18.372 19.000 -0.008 0.000 0.826 188 A HN 0.190 nan 8.150 nan 0.000 0.444 189 L N -0.707 120.465 121.223 -0.085 0.000 2.017 189 L HA -0.195 4.145 4.340 0.000 0.000 0.208 189 L C 2.530 179.254 176.870 -0.245 0.000 1.073 189 L CA 1.432 56.174 54.840 -0.164 0.000 0.745 189 L CB -0.542 41.425 42.059 -0.152 0.000 0.894 189 L HN 0.380 nan 8.230 nan 0.000 0.432 190 I N -0.299 120.138 120.570 -0.222 0.000 2.226 190 I HA -0.309 3.861 4.170 0.000 0.000 0.245 190 I C 2.705 178.723 176.117 -0.165 0.000 1.100 190 I CA 1.234 62.383 61.300 -0.252 0.000 1.374 190 I CB -0.314 37.600 38.000 -0.143 0.000 1.057 190 I HN 0.244 nan 8.210 nan 0.000 0.413 191 K N 0.511 120.857 120.400 -0.089 0.000 2.044 191 K HA -0.293 4.027 4.320 0.000 0.000 0.210 191 K C 2.388 178.939 176.600 -0.082 0.000 1.049 191 K CA 2.075 58.328 56.287 -0.056 0.000 0.927 191 K CB -0.337 32.164 32.500 0.002 0.000 0.713 191 K HN 0.246 nan 8.250 nan 0.000 0.443 192 Y N 1.228 121.392 120.300 -0.227 0.000 2.163 192 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 192 Y C 1.825 177.517 175.900 -0.346 0.000 1.136 192 Y CA 1.428 59.351 58.100 -0.295 0.000 1.147 192 Y CB -0.303 37.916 38.460 -0.403 0.000 0.987 192 Y HN 0.012 nan 8.280 nan 0.000 0.509 193 L N -0.082 120.827 121.223 -0.524 0.000 2.012 193 L HA -0.240 4.100 4.340 0.000 0.000 0.210 193 L C 1.375 178.040 176.870 -0.342 0.000 1.073 193 L CA 1.845 56.346 54.840 -0.566 0.000 0.748 193 L CB -0.426 41.276 42.059 -0.595 0.000 0.891 193 L HN 0.189 nan 8.230 nan 0.000 0.431 194 D N -0.450 119.826 120.400 -0.207 0.000 2.340 194 D HA 0.117 4.757 4.640 0.000 0.000 0.217 194 D C 1.214 177.452 176.300 -0.103 0.000 1.081 194 D CA 0.736 54.691 54.000 -0.075 0.000 0.842 194 D CB 0.388 41.205 40.800 0.029 0.000 0.934 194 D HN 0.326 nan 8.370 nan 0.000 0.511 195 G N 1.812 110.505 108.800 -0.177 0.000 2.356 195 G HA2 -0.316 3.644 3.960 0.000 0.000 0.296 195 G HA3 -0.316 3.644 3.960 0.000 0.000 0.296 195 G C 0.388 175.234 174.900 -0.089 0.000 1.022 195 G CA -0.028 44.987 45.100 -0.142 0.000 0.961 195 G HN 0.375 nan 8.290 nan 0.000 0.510 196 I N 1.168 121.690 120.570 -0.079 0.000 2.634 196 I HA 0.247 4.417 4.170 0.000 0.000 0.284 196 I C 1.507 177.570 176.117 -0.089 0.000 1.124 196 I CA 0.206 61.469 61.300 -0.062 0.000 1.417 196 I CB 0.992 38.967 38.000 -0.042 0.000 1.396 196 I HN 0.442 nan 8.210 nan 0.000 0.571 197 S N 3.154 118.799 115.700 -0.092 0.000 2.600 197 S HA 0.073 4.543 4.470 0.000 0.000 0.265 197 S C 0.677 175.140 174.600 -0.229 0.000 1.325 197 S CA -0.664 57.455 58.200 -0.136 0.000 1.002 197 S CB 1.083 64.223 63.200 -0.099 0.000 0.921 197 S HN 0.583 nan 8.310 nan 0.000 0.554 198 D N 1.732 121.907 120.400 -0.375 0.000 2.133 198 D HA -0.101 4.539 4.640 0.000 0.000 0.195 198 D C 2.151 178.237 176.300 -0.357 0.000 0.997 198 D CA 2.047 55.615 54.000 -0.719 0.000 0.840 198 D CB -0.861 39.479 40.800 -0.766 0.000 0.947 198 D HN 0.724 nan 8.370 nan 0.000 0.452 199 A N 0.651 123.365 122.820 -0.177 0.000 1.929 199 A HA -0.138 4.182 4.320 0.000 0.000 0.216 199 A C 1.732 179.297 177.584 -0.032 0.000 1.176 199 A CA 1.443 53.441 52.037 -0.065 0.000 0.628 199 A CB -0.155 18.823 19.000 -0.037 0.000 0.816 199 A HN 0.026 nan 8.150 nan 0.000 0.444 200 D N -0.708 119.664 120.400 -0.047 0.000 2.249 200 D HA -0.023 4.617 4.640 0.000 0.000 0.205 200 D C 1.626 177.929 176.300 0.005 0.000 0.962 200 D CA 0.521 54.513 54.000 -0.012 0.000 0.860 200 D CB -0.142 40.650 40.800 -0.014 0.000 0.955 200 D HN 0.375 nan 8.370 nan 0.000 0.505 201 I N 0.660 121.222 120.570 -0.014 0.000 2.394 201 I HA -0.181 3.990 4.170 0.000 0.000 0.251 201 I C 2.092 178.255 176.117 0.078 0.000 1.136 201 I CA 0.699 62.015 61.300 0.026 0.000 1.425 201 I CB -0.046 37.966 38.000 0.020 0.000 1.079 201 I HN -0.224 nan 8.210 nan 0.000 0.425 202 V N 0.727 120.697 119.914 0.093 0.000 2.392 202 V HA -0.243 3.877 4.120 0.000 0.000 0.249 202 V C 2.256 178.414 176.094 0.106 0.000 1.059 202 V CA 2.069 64.446 62.300 0.129 0.000 1.051 202 V CB -1.257 30.650 31.823 0.140 0.000 0.658 202 V HN 0.617 nan 8.190 nan 0.000 0.455 203 G N -1.101 107.747 108.800 0.079 0.000 3.042 203 G HA2 0.076 4.037 3.960 0.000 0.000 0.212 203 G HA3 0.076 4.037 3.960 0.000 0.000 0.212 203 G C 0.413 175.354 174.900 0.068 0.000 1.166 203 G CA -0.241 44.901 45.100 0.071 0.000 0.767 203 G HN 0.378 nan 8.290 nan 0.000 0.546 204 L N 2.107 123.373 121.223 0.072 0.000 2.433 204 L HA 0.311 4.651 4.340 0.000 0.000 0.275 204 L C -0.756 176.161 176.870 0.079 0.000 1.128 204 L CA -0.865 54.020 54.840 0.075 0.000 0.875 204 L CB 0.043 42.144 42.059 0.070 0.000 1.171 204 L HN -0.076 nan 8.230 nan 0.000 0.463 205 N N 6.786 125.531 118.700 0.075 0.000 2.455 205 N HA 0.430 5.171 4.740 0.000 0.000 0.280 205 N C -0.798 174.757 175.510 0.075 0.000 1.055 205 N CA -0.076 53.009 53.050 0.059 0.000 0.961 205 N CB 1.567 40.074 38.487 0.032 0.000 1.121 205 N HN 0.541 nan 8.380 nan 0.000 0.476 206 I N 3.236 123.842 120.570 0.059 0.000 2.439 206 I HA 0.296 4.466 4.170 0.000 0.000 0.285 206 I C -2.171 173.941 176.117 -0.007 0.000 1.021 206 I CA -1.886 59.461 61.300 0.079 0.000 1.091 206 I CB 2.287 40.350 38.000 0.105 0.000 1.242 206 I HN 0.188 nan 8.210 nan 0.000 0.439 207 P HA 0.198 nan 4.420 nan 0.000 0.277 207 P C -0.889 176.361 177.300 -0.084 0.000 1.240 207 P CA -0.476 62.559 63.100 -0.107 0.000 0.798 207 P CB 0.555 32.139 31.700 -0.193 0.000 0.979 208 N N 0.402 119.051 118.700 -0.086 0.000 2.412 208 N HA 0.266 5.006 4.740 0.000 0.000 0.258 208 N C 1.189 176.668 175.510 -0.052 0.000 1.236 208 N CA 1.087 54.081 53.050 -0.092 0.000 0.882 208 N CB -0.334 38.121 38.487 -0.054 0.000 1.066 208 N HN 0.771 nan 8.380 nan 0.000 0.465 209 G N 0.797 109.573 108.800 -0.041 0.000 2.221 209 G HA2 -0.242 3.718 3.960 0.000 0.000 0.265 209 G HA3 -0.242 3.718 3.960 0.000 0.000 0.265 209 G C -0.377 174.530 174.900 0.013 0.000 1.041 209 G CA -0.039 45.058 45.100 -0.005 0.000 0.807 209 G HN 0.443 nan 8.290 nan 0.000 0.502 210 V N 0.657 120.590 119.914 0.032 0.000 2.407 210 V HA 0.447 4.567 4.120 0.000 0.000 0.291 210 V C -1.905 174.290 176.094 0.168 0.000 1.018 210 V CA -1.932 60.417 62.300 0.081 0.000 0.842 210 V CB 2.129 33.962 31.823 0.015 0.000 0.996 210 V HN 0.110 nan 8.190 nan 0.000 0.426 211 P HA 0.182 nan 4.420 nan 0.000 0.267 211 P C -0.855 176.492 177.300 0.079 0.000 1.205 211 P CA -0.139 63.000 63.100 0.065 0.000 0.765 211 P CB 0.582 32.279 31.700 -0.005 0.000 0.828 212 L N 5.672 126.876 121.223 -0.032 0.000 2.319 212 L HA 0.412 4.752 4.340 0.000 0.000 0.281 212 L C -1.151 175.596 176.870 -0.204 0.000 1.005 212 L CA -0.480 54.214 54.840 -0.243 0.000 0.828 212 L CB 1.510 43.398 42.059 -0.285 0.000 1.227 212 L HN 0.032 nan 8.230 nan 0.000 0.415 213 V N 6.072 125.751 119.914 -0.392 0.000 2.370 213 V HA 0.377 4.497 4.120 0.000 0.000 0.283 213 V C -0.731 175.083 176.094 -0.466 0.000 1.023 213 V CA -0.440 61.620 62.300 -0.399 0.000 0.857 213 V CB 1.070 32.518 31.823 -0.624 0.000 0.985 213 V HN 0.588 nan 8.190 nan 0.000 0.443 214 Y N 2.651 122.841 120.300 -0.184 0.000 2.331 214 Y HA 0.410 4.960 4.550 0.000 0.000 0.338 214 Y C 0.699 176.611 175.900 0.020 0.000 0.992 214 Y CA -0.427 57.632 58.100 -0.069 0.000 1.121 214 Y CB 1.493 39.944 38.460 -0.015 0.000 1.184 214 Y HN 0.604 nan 8.280 nan 0.000 0.469 215 E N 5.142 125.419 120.200 0.127 0.000 2.146 215 E HA 0.446 4.796 4.350 0.000 0.000 0.282 215 E C -1.178 175.547 176.600 0.209 0.000 0.989 215 E CA -0.439 56.070 56.400 0.181 0.000 0.799 215 E CB 1.286 31.089 29.700 0.172 0.000 1.088 215 E HN 0.495 nan 8.360 nan 0.000 0.397 216 L N 2.709 124.075 121.223 0.238 0.000 2.342 216 L HA 0.358 4.699 4.340 0.000 0.000 0.271 216 L C 0.136 177.126 176.870 0.200 0.000 1.008 216 L CA -1.218 53.773 54.840 0.253 0.000 0.818 216 L CB 1.363 43.625 42.059 0.338 0.000 1.296 216 L HN 0.564 nan 8.230 nan 0.000 0.427 217 D N 0.771 121.267 120.400 0.160 0.000 2.447 217 D HA 0.183 4.823 4.640 0.000 0.000 0.265 217 D C 1.090 177.483 176.300 0.155 0.000 1.250 217 D CA 0.162 54.220 54.000 0.095 0.000 1.046 217 D CB 0.453 41.294 40.800 0.068 0.000 1.095 217 D HN 0.609 nan 8.370 nan 0.000 0.555 218 E N -0.590 119.663 120.200 0.088 0.000 2.171 218 E HA -0.191 4.159 4.350 0.000 0.000 0.197 218 E C 1.817 178.559 176.600 0.236 0.000 0.997 218 E CA 2.114 58.610 56.400 0.161 0.000 0.810 218 E CB -1.019 28.728 29.700 0.077 0.000 0.738 218 E HN 0.547 nan 8.360 nan 0.000 0.467 219 S N -0.675 115.128 115.700 0.173 0.000 2.605 219 S HA 0.356 4.826 4.470 0.000 0.000 0.217 219 S C 1.153 175.869 174.600 0.192 0.000 0.958 219 S CA 0.394 58.687 58.200 0.155 0.000 0.919 219 S CB -0.374 62.889 63.200 0.105 0.000 0.780 219 S HN 0.910 nan 8.310 nan 0.000 0.507 220 L N -0.288 121.085 121.223 0.250 0.000 4.560 220 L HA -0.149 4.191 4.340 0.000 0.000 0.415 220 L C -0.287 176.716 176.870 0.220 0.000 1.123 220 L CA 0.520 55.536 54.840 0.293 0.000 0.991 220 L CB -2.938 39.341 42.059 0.366 0.000 2.127 220 L HN 0.347 nan 8.230 nan 0.000 0.765 221 T N 1.131 115.772 114.554 0.146 0.000 2.817 221 T HA 0.393 4.743 4.350 0.000 0.000 0.293 221 T C -2.118 172.647 174.700 0.109 0.000 0.964 221 T CA -0.989 61.154 62.100 0.073 0.000 1.085 221 T CB 1.336 70.228 68.868 0.041 0.000 0.921 221 T HN -0.095 nan 8.240 nan 0.000 0.502 222 P HA 0.167 nan 4.420 nan 0.000 0.264 222 P C 0.342 177.714 177.300 0.121 0.000 1.193 222 P CA 0.114 63.325 63.100 0.184 0.000 0.763 222 P CB 0.441 32.300 31.700 0.264 0.000 0.810 223 I N 2.926 123.565 120.570 0.115 0.000 2.429 223 I HA 0.031 4.202 4.170 0.000 0.000 0.247 223 I C 1.303 177.451 176.117 0.052 0.000 1.099 223 I CA 1.001 62.345 61.300 0.073 0.000 1.422 223 I CB -0.036 38.006 38.000 0.069 0.000 1.112 223 I HN 0.430 nan 8.210 nan 0.000 0.430 224 R N 0.574 121.105 120.500 0.052 0.000 2.728 224 R HA 0.381 4.721 4.340 0.000 0.000 0.274 224 R C -1.355 174.875 176.300 -0.117 0.000 1.030 224 R CA -0.829 55.256 56.100 -0.024 0.000 0.876 224 R CB 1.187 31.498 30.300 0.019 0.000 1.259 224 R HN 0.091 nan 8.270 nan 0.000 0.468 225 H N -0.506 118.388 119.070 -0.292 0.000 2.980 225 H HA 0.636 5.192 4.556 0.000 0.000 0.367 225 H C -1.513 173.626 175.328 -0.314 0.000 1.206 225 H CA -0.832 54.812 56.048 -0.672 0.000 1.126 225 H CB 2.245 31.116 29.762 -1.485 0.000 1.838 225 H HN 0.775 nan 8.280 nan 0.000 0.552 226 Y N -0.958 119.201 120.300 -0.236 0.000 2.592 226 Y HA 0.474 5.024 4.550 0.000 0.000 0.334 226 Y C -2.092 173.704 175.900 -0.173 0.000 1.136 226 Y CA -1.437 56.568 58.100 -0.158 0.000 1.042 226 Y CB 0.669 39.083 38.460 -0.078 0.000 1.325 226 Y HN 0.465 nan 8.280 nan 0.000 0.457 227 Y N 2.270 122.668 120.300 0.162 0.000 2.310 227 Y HA 0.536 5.086 4.550 0.000 0.000 0.326 227 Y C 0.326 176.321 175.900 0.157 0.000 1.151 227 Y CA -0.740 57.420 58.100 0.100 0.000 1.195 227 Y CB 1.049 39.554 38.460 0.075 0.000 1.210 227 Y HN 0.508 nan 8.280 nan 0.000 0.483 228 L N 2.498 123.880 121.223 0.264 0.000 2.418 228 L HA 0.569 4.909 4.340 0.000 0.000 0.265 228 L C 0.853 177.816 176.870 0.155 0.000 1.143 228 L CA -0.139 54.820 54.840 0.199 0.000 0.809 228 L CB 0.362 42.492 42.059 0.118 0.000 1.124 228 L HN 0.931 nan 8.230 nan 0.000 0.456 229 G N 0.000 108.871 108.800 0.118 0.000 5.446 229 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 229 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 229 G CA 0.000 45.147 45.100 0.078 0.000 0.502 229 G HN 0.000 nan 8.290 nan 0.000 0.925