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 2vc2_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYVHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANGYTKY DPKFQGKATI TADTSSNTAY LQLSSLTSED TAVYYcVRPL DATA SEQUENCE YDYYAMDYWG QGTSVTVSSA KTTAPSVYPL APVCXXTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST KVDKKIEPRG P 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.541 176.600 -0.098 0.000 1.382 1 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 1 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 2 V N 4.235 123.993 119.914 -0.259 0.000 2.585 2 V HA 0.178 4.298 4.120 -0.000 0.000 0.296 2 V C 0.139 176.017 176.094 -0.360 0.000 1.035 2 V CA 0.777 62.819 62.300 -0.429 0.000 1.084 2 V CB 1.143 32.319 31.823 -1.078 0.000 0.953 2 V HN 0.686 nan 8.190 nan 0.000 0.483 3 Q N 4.031 123.788 119.800 -0.071 0.000 2.364 3 Q HA 0.431 4.771 4.340 -0.000 0.000 0.257 3 Q C -2.226 173.839 176.000 0.108 0.000 0.956 3 Q CA -0.825 54.967 55.803 -0.018 0.000 0.924 3 Q CB 1.832 30.562 28.738 -0.014 0.000 1.413 3 Q HN 0.571 nan 8.270 nan 0.000 0.418 4 L N 3.389 124.658 121.223 0.077 0.000 2.272 4 L HA 0.408 4.748 4.340 -0.000 0.000 0.289 4 L C -0.424 176.467 176.870 0.034 0.000 1.032 4 L CA 0.154 55.036 54.840 0.070 0.000 0.810 4 L CB 1.576 43.664 42.059 0.049 0.000 1.205 4 L HN 0.552 nan 8.230 nan 0.000 0.422 5 Q N 3.645 123.447 119.800 0.004 0.000 2.466 5 Q HA 0.362 4.702 4.340 -0.000 0.000 0.242 5 Q C -0.662 175.344 176.000 0.009 0.000 1.046 5 Q CA -0.313 55.495 55.803 0.007 0.000 0.841 5 Q CB 1.308 30.041 28.738 -0.008 0.000 1.193 5 Q HN 0.550 nan 8.270 nan 0.000 0.508 6 Q N 0.732 120.554 119.800 0.038 0.000 2.382 6 Q HA 0.261 4.601 4.340 -0.000 0.000 0.229 6 Q C 0.207 176.246 176.000 0.065 0.000 1.006 6 Q CA -0.323 55.522 55.803 0.070 0.000 0.916 6 Q CB 1.006 29.807 28.738 0.105 0.000 1.235 6 Q HN 0.610 nan 8.270 nan 0.000 0.512 7 S N -0.289 115.462 115.700 0.085 0.000 2.624 7 S HA 0.494 4.964 4.470 -0.000 0.000 0.263 7 S C 0.423 175.056 174.600 0.055 0.000 1.287 7 S CA -0.624 57.614 58.200 0.063 0.000 0.990 7 S CB 0.808 64.051 63.200 0.071 0.000 0.950 7 S HN 0.696 nan 8.310 nan 0.000 0.561 8 G N -0.417 108.407 108.800 0.040 0.000 2.599 8 G HA2 0.515 4.475 3.960 -0.000 0.000 0.264 8 G HA3 0.515 4.475 3.960 -0.000 0.000 0.264 8 G C 0.138 175.057 174.900 0.031 0.000 1.200 8 G CA -0.539 44.579 45.100 0.030 0.000 0.896 8 G HN 1.196 nan 8.290 nan 0.000 0.536 9 A N 0.174 123.008 122.820 0.024 0.000 2.498 9 A HA 0.441 4.761 4.320 -0.000 0.000 0.239 9 A C 0.310 177.909 177.584 0.026 0.000 1.068 9 A CA 0.125 52.178 52.037 0.026 0.000 0.766 9 A CB 0.181 19.189 19.000 0.014 0.000 1.003 9 A HN 0.545 nan 8.150 nan 0.000 0.497 10 E N 1.373 121.596 120.200 0.037 0.000 2.176 10 E HA 0.364 4.714 4.350 -0.000 0.000 0.267 10 E C -1.451 175.178 176.600 0.049 0.000 0.893 10 E CA -0.801 55.620 56.400 0.035 0.000 0.761 10 E CB 2.002 31.719 29.700 0.028 0.000 1.133 10 E HN 0.454 nan 8.360 nan 0.000 0.409 11 L N 4.454 125.705 121.223 0.047 0.000 2.265 11 L HA 0.354 4.694 4.340 -0.000 0.000 0.289 11 L C -0.660 176.260 176.870 0.083 0.000 1.033 11 L CA -0.714 54.172 54.840 0.077 0.000 0.814 11 L CB 1.004 43.103 42.059 0.067 0.000 1.203 11 L HN 0.356 nan 8.230 nan 0.000 0.423 12 V N 1.963 121.933 119.914 0.093 0.000 3.141 12 V HA 0.688 4.808 4.120 -0.000 0.000 0.312 12 V C -0.540 175.598 176.094 0.075 0.000 1.157 12 V CA -1.125 61.216 62.300 0.068 0.000 1.041 12 V CB 1.923 33.770 31.823 0.040 0.000 1.071 12 V HN 0.668 nan 8.190 nan 0.000 0.441 13 K N 1.926 122.355 120.400 0.048 0.000 2.138 13 K HA 0.556 4.876 4.320 -0.000 0.000 0.263 13 K C -2.766 173.848 176.600 0.022 0.000 0.965 13 K CA -1.904 54.405 56.287 0.036 0.000 0.868 13 K CB 1.827 34.341 32.500 0.023 0.000 1.083 13 K HN 0.575 nan 8.250 nan 0.000 0.443 14 P HA -0.056 nan 4.420 nan 0.000 0.267 14 P C 0.579 177.880 177.300 0.002 0.000 1.205 14 P CA 0.725 63.832 63.100 0.010 0.000 0.765 14 P CB 0.802 32.504 31.700 0.003 0.000 0.828 15 G N 1.813 110.613 108.800 -0.000 0.000 2.308 15 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.221 15 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.221 15 G C 0.498 175.392 174.900 -0.010 0.000 1.032 15 G CA 0.189 45.285 45.100 -0.007 0.000 0.623 15 G HN 0.851 nan 8.290 nan 0.000 0.506 16 A N 0.105 122.921 122.820 -0.007 0.000 2.262 16 A HA 0.786 5.106 4.320 -0.000 0.000 0.273 16 A C 0.772 178.343 177.584 -0.021 0.000 1.202 16 A CA 1.280 53.310 52.037 -0.012 0.000 0.811 16 A CB 0.348 19.344 19.000 -0.006 0.000 1.159 16 A HN 1.300 nan 8.150 nan 0.000 0.505 17 S N -2.401 113.281 115.700 -0.031 0.000 2.638 17 S HA 0.668 5.138 4.470 -0.000 0.000 0.302 17 S C -0.926 173.641 174.600 -0.055 0.000 1.096 17 S CA -0.486 57.685 58.200 -0.049 0.000 0.953 17 S CB 1.680 64.845 63.200 -0.059 0.000 1.107 17 S HN 1.224 nan 8.310 nan 0.000 0.503 18 V N 1.115 120.979 119.914 -0.083 0.000 3.049 18 V HA 0.715 4.835 4.120 -0.000 0.000 0.309 18 V C -1.630 174.385 176.094 -0.132 0.000 1.148 18 V CA -0.718 61.528 62.300 -0.090 0.000 0.990 18 V CB 2.125 33.897 31.823 -0.085 0.000 1.039 18 V HN 0.855 nan 8.190 nan 0.000 0.430 19 K N 5.459 125.794 120.400 -0.109 0.000 2.502 19 K HA 0.659 4.979 4.320 -0.000 0.000 0.254 19 K C -1.577 174.982 176.600 -0.068 0.000 0.947 19 K CA -0.591 55.628 56.287 -0.113 0.000 0.834 19 K CB 1.406 33.854 32.500 -0.087 0.000 1.112 19 K HN 0.704 nan 8.250 nan 0.000 0.427 20 L N 2.431 123.565 121.223 -0.148 0.000 2.344 20 L HA 0.496 4.836 4.340 -0.000 0.000 0.272 20 L C 0.261 177.171 176.870 0.066 0.000 1.035 20 L CA -0.813 53.977 54.840 -0.084 0.000 0.807 20 L CB 1.729 43.651 42.059 -0.228 0.000 1.237 20 L HN 0.691 nan 8.230 nan 0.000 0.442 21 S N 0.719 116.514 115.700 0.159 0.000 2.648 21 S HA 0.668 5.138 4.470 -0.000 0.000 0.305 21 S C -0.874 173.829 174.600 0.172 0.000 1.094 21 S CA -0.681 57.569 58.200 0.084 0.000 0.983 21 S CB 2.054 65.267 63.200 0.022 0.000 1.101 21 S HN 0.794 nan 8.310 nan 0.000 0.514 22 c N 2.824 121.421 118.600 -0.005 0.000 2.789 22 c HA 0.662 5.232 4.570 -0.000 0.000 0.367 22 c C -0.687 173.310 174.090 -0.154 0.000 1.062 22 c CA -0.096 56.201 56.329 -0.053 0.000 1.297 22 c CB -0.166 42.237 42.510 -0.177 0.000 1.794 22 c HN 0.945 nan 8.230 nan 0.000 0.474 23 T N 5.089 119.566 114.554 -0.128 0.000 2.758 23 T HA 0.642 4.991 4.350 -0.000 0.000 0.285 23 T C 0.395 174.985 174.700 -0.183 0.000 0.981 23 T CA 0.027 62.029 62.100 -0.164 0.000 0.965 23 T CB 1.357 70.151 68.868 -0.123 0.000 0.927 23 T HN 1.133 nan 8.240 nan 0.000 0.448 24 A N 3.128 125.755 122.820 -0.322 0.000 2.488 24 A HA 0.544 4.864 4.320 -0.000 0.000 0.249 24 A C 0.584 177.906 177.584 -0.438 0.000 1.083 24 A CA -0.298 51.381 52.037 -0.596 0.000 0.768 24 A CB 0.177 18.383 19.000 -1.324 0.000 1.017 24 A HN 0.688 nan 8.150 nan 0.000 0.496 25 S N 1.620 117.179 115.700 -0.237 0.000 2.532 25 S HA 0.594 5.064 4.470 -0.000 0.000 0.299 25 S C 0.699 175.331 174.600 0.053 0.000 1.105 25 S CA 0.583 58.722 58.200 -0.101 0.000 1.018 25 S CB 0.884 64.061 63.200 -0.038 0.000 1.021 25 S HN 2.537 nan 8.310 nan 0.000 0.483 26 G N 2.881 111.698 108.800 0.029 0.000 2.159 26 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.256 26 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.256 26 G C -0.130 174.916 174.900 0.243 0.000 0.977 26 G CA 0.793 45.958 45.100 0.107 0.000 0.652 26 G HN 1.824 nan 8.290 nan 0.000 0.531 27 F N -2.183 117.723 119.950 -0.073 0.000 2.926 27 F HA 0.679 5.206 4.527 -0.000 0.000 0.321 27 F C -1.274 174.488 175.800 -0.063 0.000 1.168 27 F CA -1.967 55.994 58.000 -0.065 0.000 0.890 27 F CB 0.229 39.184 39.000 -0.076 0.000 1.357 27 F HN -0.059 nan 8.300 nan 0.000 0.468 28 N N 1.437 120.073 118.700 -0.107 0.000 2.399 28 N HA 0.344 5.084 4.740 -0.000 0.000 0.295 28 N C 0.539 175.936 175.510 -0.188 0.000 1.048 28 N CA -0.462 52.451 53.050 -0.228 0.000 0.886 28 N CB 2.369 40.810 38.487 -0.078 0.000 1.185 28 N HN 0.823 nan 8.380 nan 0.000 0.487 29 I N 2.632 123.028 120.570 -0.290 0.000 2.454 29 I HA -0.229 3.941 4.170 -0.000 0.000 0.254 29 I C 2.098 178.194 176.117 -0.035 0.000 1.156 29 I CA 1.497 62.704 61.300 -0.155 0.000 1.433 29 I CB -0.001 37.890 38.000 -0.183 0.000 1.082 29 I HN 0.561 nan 8.210 nan 0.000 0.432 30 K N -0.929 119.439 120.400 -0.054 0.000 2.504 30 K HA -0.080 4.240 4.320 -0.000 0.000 0.195 30 K C 1.166 177.727 176.600 -0.065 0.000 1.036 30 K CA 1.036 57.285 56.287 -0.062 0.000 0.984 30 K CB -0.318 32.142 32.500 -0.066 0.000 0.788 30 K HN 0.213 nan 8.250 nan 0.000 0.488 31 D N 1.781 122.181 120.400 -0.000 0.000 2.219 31 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 31 D C 0.925 177.149 176.300 -0.127 0.000 0.970 31 D CA 1.535 55.526 54.000 -0.015 0.000 0.851 31 D CB 0.219 41.076 40.800 0.096 0.000 0.943 31 D HN 0.572 nan 8.370 nan 0.000 0.488 32 T N -3.736 110.738 114.554 -0.134 0.000 2.787 32 T HA 0.369 4.718 4.350 -0.000 0.000 0.297 32 T C -0.324 174.234 174.700 -0.238 0.000 1.221 32 T CA -0.954 60.988 62.100 -0.264 0.000 1.006 32 T CB 0.759 69.525 68.868 -0.170 0.000 1.328 32 T HN -0.101 nan 8.240 nan 0.000 0.509 33 Y N -0.149 120.015 120.300 -0.226 0.000 2.683 33 Y HA 0.417 4.967 4.550 -0.000 0.000 0.340 33 Y C 0.539 176.306 175.900 -0.222 0.000 1.245 33 Y CA -0.081 57.875 58.100 -0.239 0.000 1.485 33 Y CB 0.482 38.775 38.460 -0.279 0.000 1.328 33 Y HN 0.408 nan 8.280 nan 0.000 0.603 34 V N 3.804 123.655 119.914 -0.106 0.000 2.531 34 V HA 0.263 4.383 4.120 -0.000 0.000 0.301 34 V C -0.346 175.562 176.094 -0.311 0.000 1.034 34 V CA -0.940 61.259 62.300 -0.169 0.000 0.865 34 V CB 1.232 32.970 31.823 -0.141 0.000 0.995 34 V HN 0.735 nan 8.190 nan 0.000 0.424 35 H N 2.205 121.157 119.070 -0.198 0.000 2.567 35 H HA 0.432 4.988 4.556 -0.000 0.000 0.345 35 H C -1.425 173.677 175.328 -0.377 0.000 1.169 35 H CA -0.516 55.441 56.048 -0.153 0.000 1.227 35 H CB 2.086 31.847 29.762 -0.001 0.000 1.607 35 H HN 0.583 nan 8.280 nan 0.000 0.534 36 W N 0.908 122.161 121.300 -0.077 0.000 2.632 36 W HA 0.476 5.136 4.660 -0.000 0.000 0.328 36 W C -0.821 175.640 176.519 -0.097 0.000 1.044 36 W CA -0.487 56.809 57.345 -0.081 0.000 1.225 36 W CB 1.679 31.071 29.460 -0.114 0.000 1.396 36 W HN 0.141 nan 8.180 nan 0.000 0.499 37 V N 3.186 123.279 119.914 0.298 0.000 2.709 37 V HA 0.393 4.513 4.120 -0.000 0.000 0.308 37 V C -0.446 175.874 176.094 0.376 0.000 1.062 37 V CA -1.554 60.916 62.300 0.282 0.000 0.901 37 V CB 1.815 33.819 31.823 0.303 0.000 1.003 37 V HN 0.425 nan 8.190 nan 0.000 0.425 38 K N 3.537 124.066 120.400 0.214 0.000 2.138 38 K HA 0.631 4.951 4.320 -0.000 0.000 0.263 38 K C -0.843 175.822 176.600 0.109 0.000 0.965 38 K CA -0.512 55.795 56.287 0.033 0.000 0.868 38 K CB 1.580 34.081 32.500 0.001 0.000 1.083 38 K HN 0.779 nan 8.250 nan 0.000 0.443 39 Q N 3.842 123.659 119.800 0.028 0.000 2.305 39 Q HA 0.352 4.692 4.340 -0.000 0.000 0.271 39 Q C -1.475 174.539 176.000 0.023 0.000 1.046 39 Q CA -0.774 55.095 55.803 0.110 0.000 0.798 39 Q CB 1.712 30.614 28.738 0.274 0.000 1.286 39 Q HN 0.649 nan 8.270 nan 0.000 0.435 40 R N 3.053 123.581 120.500 0.047 0.000 2.837 40 R HA 0.392 4.732 4.340 -0.000 0.000 0.271 40 R C -1.999 174.331 176.300 0.051 0.000 0.993 40 R CA -1.925 54.199 56.100 0.039 0.000 0.931 40 R CB 1.554 31.880 30.300 0.043 0.000 1.206 40 R HN 0.403 nan 8.270 nan 0.000 0.474 41 P HA -0.147 nan 4.420 nan 0.000 0.214 41 P C 0.316 177.642 177.300 0.043 0.000 1.162 41 P CA 1.415 64.543 63.100 0.046 0.000 0.879 41 P CB 0.342 32.070 31.700 0.047 0.000 0.786 42 E N -0.819 119.408 120.200 0.044 0.000 2.051 42 E HA -0.133 4.217 4.350 -0.000 0.000 0.189 42 E C 2.134 178.761 176.600 0.045 0.000 0.979 42 E CA 0.834 57.258 56.400 0.041 0.000 0.803 42 E CB -0.338 29.386 29.700 0.039 0.000 0.761 42 E HN 0.213 nan 8.360 nan 0.000 0.451 43 Q N -0.296 119.536 119.800 0.054 0.000 2.245 43 Q HA 0.130 4.470 4.340 -0.000 0.000 0.201 43 Q C 0.895 176.938 176.000 0.072 0.000 0.955 43 Q CA 0.795 56.636 55.803 0.063 0.000 0.870 43 Q CB 0.553 29.336 28.738 0.075 0.000 0.945 43 Q HN 0.314 nan 8.270 nan 0.000 0.461 44 G N -0.272 108.570 108.800 0.070 0.000 2.484 44 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.225 44 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.225 44 G C -1.057 173.903 174.900 0.100 0.000 1.250 44 G CA -0.570 44.573 45.100 0.072 0.000 0.926 44 G HN 0.128 nan 8.290 nan 0.000 0.581 45 L N 1.029 122.319 121.223 0.112 0.000 2.295 45 L HA 0.684 5.024 4.340 -0.000 0.000 0.285 45 L C 0.158 177.150 176.870 0.203 0.000 1.035 45 L CA -0.394 54.541 54.840 0.158 0.000 0.806 45 L CB 1.621 43.767 42.059 0.146 0.000 1.214 45 L HN 0.623 nan 8.230 nan 0.000 0.426 46 E N 2.010 122.358 120.200 0.247 0.000 2.256 46 E HA 0.159 4.509 4.350 -0.000 0.000 0.268 46 E C -1.660 175.128 176.600 0.314 0.000 0.877 46 E CA -0.697 55.892 56.400 0.314 0.000 0.757 46 E CB 2.166 32.106 29.700 0.400 0.000 1.183 46 E HN 0.414 nan 8.360 nan 0.000 0.418 47 W N 5.507 126.903 121.300 0.161 0.000 2.304 47 W HA 0.258 4.918 4.660 0.000 0.000 0.313 47 W C -0.157 176.415 176.519 0.090 0.000 1.323 47 W CA -0.056 57.357 57.345 0.115 0.000 1.223 47 W CB 0.395 29.917 29.460 0.102 0.000 1.237 47 W HN 0.657 nan 8.180 nan 0.000 0.535 48 I N 4.879 125.113 120.570 -0.561 0.000 2.494 48 I HA 0.312 4.482 4.170 -0.000 0.000 0.250 48 I C 1.453 177.028 176.117 -0.903 0.000 1.112 48 I CA 0.978 61.838 61.300 -0.733 0.000 1.438 48 I CB -0.457 37.161 38.000 -0.637 0.000 1.111 48 I HN 0.599 nan 8.210 nan 0.000 0.431 49 G N 0.786 108.703 108.800 -1.471 0.000 2.315 49 G HA2 0.381 4.341 3.960 -0.000 0.000 0.294 49 G HA3 0.381 4.341 3.960 -0.000 0.000 0.294 49 G C -1.537 172.989 174.900 -0.624 0.000 1.300 49 G CA -0.834 43.449 45.100 -1.361 0.000 0.843 49 G HN 0.237 nan 8.290 nan 0.000 0.527 50 R N -1.179 119.134 120.500 -0.312 0.000 2.836 50 R HA 0.881 5.221 4.340 -0.000 0.000 0.269 50 R C -1.629 174.577 176.300 -0.156 0.000 1.010 50 R CA -1.030 54.951 56.100 -0.198 0.000 0.930 50 R CB 2.189 32.330 30.300 -0.266 0.000 1.218 50 R HN 0.973 nan 8.270 nan 0.000 0.473 51 I N 1.094 121.621 120.570 -0.071 0.000 2.656 51 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 51 I C -1.664 174.498 176.117 0.075 0.000 1.144 51 I CA -0.770 60.543 61.300 0.022 0.000 1.038 51 I CB 2.467 40.490 38.000 0.038 0.000 1.244 51 I HN 0.803 nan 8.210 nan 0.000 0.420 52 D N 8.700 129.159 120.400 0.099 0.000 2.456 52 D HA 0.391 5.031 4.640 -0.000 0.000 0.219 52 D C -2.023 174.235 176.300 -0.069 0.000 1.126 52 D CA -2.437 51.547 54.000 -0.026 0.000 0.890 52 D CB 1.533 42.305 40.800 -0.046 0.000 1.025 52 D HN 0.218 nan 8.370 nan 0.000 0.511 53 P HA -0.009 nan 4.420 nan 0.000 0.226 53 P C 1.048 178.294 177.300 -0.090 0.000 1.153 53 P CA 0.554 63.616 63.100 -0.063 0.000 0.777 53 P CB 0.258 31.929 31.700 -0.049 0.000 0.794 54 A N 1.373 124.125 122.820 -0.112 0.000 1.917 54 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 54 A C 1.654 179.152 177.584 -0.142 0.000 1.182 54 A CA 2.396 54.367 52.037 -0.111 0.000 0.633 54 A CB -1.236 17.696 19.000 -0.112 0.000 0.819 54 A HN 0.392 nan 8.150 nan 0.000 0.448 55 N N -3.849 114.725 118.700 -0.209 0.000 2.143 55 N HA 0.334 5.074 4.740 -0.000 0.000 0.229 55 N C 0.818 176.018 175.510 -0.516 0.000 1.294 55 N CA 0.979 53.793 53.050 -0.393 0.000 0.883 55 N CB 0.006 38.167 38.487 -0.543 0.000 1.148 55 N HN 0.754 nan 8.380 nan 0.000 0.511 56 G N -0.589 108.059 108.800 -0.253 0.000 2.220 56 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.269 56 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.269 56 G C -0.421 174.457 174.900 -0.036 0.000 0.977 56 G CA 0.614 45.634 45.100 -0.134 0.000 0.634 56 G HN 0.360 nan 8.290 nan 0.000 0.539 57 Y N 1.852 122.179 120.300 0.044 0.000 2.480 57 Y HA 0.459 5.009 4.550 -0.000 0.000 0.338 57 Y C 1.327 177.257 175.900 0.051 0.000 1.220 57 Y CA 0.109 58.245 58.100 0.060 0.000 1.430 57 Y CB 0.716 39.221 38.460 0.074 0.000 1.311 57 Y HN 0.413 nan 8.280 nan 0.000 0.575 58 T N 0.871 115.548 114.554 0.205 0.000 2.903 58 T HA 0.715 5.065 4.350 -0.000 0.000 0.299 58 T C -0.997 173.677 174.700 -0.043 0.000 1.093 58 T CA -1.314 60.787 62.100 0.002 0.000 1.002 58 T CB 2.346 71.135 68.868 -0.131 0.000 1.127 58 T HN 0.291 nan 8.240 nan 0.000 0.488 59 K N 1.199 121.493 120.400 -0.176 0.000 2.375 59 K HA 0.608 4.928 4.320 -0.000 0.000 0.249 59 K C -1.581 174.824 176.600 -0.325 0.000 0.942 59 K CA -0.629 55.636 56.287 -0.037 0.000 0.806 59 K CB 2.233 34.859 32.500 0.210 0.000 1.227 59 K HN 0.791 nan 8.250 nan 0.000 0.430 60 Y N -0.669 119.716 120.300 0.143 0.000 2.581 60 Y HA 0.181 4.731 4.550 -0.000 0.000 0.345 60 Y C 0.098 176.125 175.900 0.212 0.000 1.036 60 Y CA -1.011 57.092 58.100 0.005 0.000 1.042 60 Y CB 1.537 40.017 38.460 0.032 0.000 1.289 60 Y HN 0.486 nan 8.280 nan 0.000 0.471 61 D N 2.600 123.230 120.400 0.383 0.000 2.351 61 D HA 0.133 4.773 4.640 -0.000 0.000 0.251 61 D C -1.852 174.652 176.300 0.341 0.000 1.137 61 D CA -1.723 52.568 54.000 0.486 0.000 0.879 61 D CB 1.760 42.912 40.800 0.587 0.000 1.181 61 D HN 0.236 nan 8.370 nan 0.000 0.448 62 P HA -0.204 nan 4.420 nan 0.000 0.218 62 P C 0.999 178.331 177.300 0.052 0.000 1.150 62 P CA 1.641 64.820 63.100 0.131 0.000 0.841 62 P CB 0.267 32.029 31.700 0.102 0.000 0.784 63 K N -1.677 118.733 120.400 0.015 0.000 2.074 63 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 63 K C 1.465 177.843 176.600 -0.370 0.000 1.048 63 K CA 1.464 57.613 56.287 -0.230 0.000 0.926 63 K CB -0.515 31.744 32.500 -0.402 0.000 0.713 63 K HN 0.219 nan 8.250 nan 0.000 0.444 64 F N 0.592 120.568 119.950 0.045 0.000 2.727 64 F HA 0.136 4.663 4.527 -0.000 0.000 0.302 64 F C 0.563 176.300 175.800 -0.106 0.000 1.097 64 F CA -0.521 57.477 58.000 -0.004 0.000 1.330 64 F CB 0.101 39.120 39.000 0.031 0.000 1.084 64 F HN -0.101 nan 8.300 nan 0.000 0.578 65 Q N 0.695 120.506 119.800 0.018 0.000 2.262 65 Q HA 0.395 4.735 4.340 -0.000 0.000 0.272 65 Q C 1.040 176.966 176.000 -0.124 0.000 1.076 65 Q CA 1.264 56.985 55.803 -0.137 0.000 0.905 65 Q CB 0.235 28.946 28.738 -0.044 0.000 1.182 65 Q HN 0.526 nan 8.270 nan 0.000 0.390 66 G N 3.574 112.267 108.800 -0.180 0.000 2.424 66 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.207 66 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.207 66 G C 0.845 175.688 174.900 -0.096 0.000 1.061 66 G CA 0.269 45.299 45.100 -0.116 0.000 0.657 66 G HN 0.573 nan 8.290 nan 0.000 0.508 67 K N 1.071 121.432 120.400 -0.065 0.000 2.063 67 K HA 0.612 4.932 4.320 -0.000 0.000 0.204 67 K C 1.465 178.028 176.600 -0.061 0.000 1.039 67 K CA 1.072 57.343 56.287 -0.027 0.000 0.957 67 K CB -0.029 32.506 32.500 0.057 0.000 0.764 67 K HN 0.697 nan 8.250 nan 0.000 0.447 68 A N 1.021 123.807 122.820 -0.057 0.000 2.328 68 A HA 0.331 4.651 4.320 -0.000 0.000 0.284 68 A C -0.842 176.643 177.584 -0.165 0.000 1.160 68 A CA -0.134 51.847 52.037 -0.094 0.000 0.818 68 A CB 0.970 19.966 19.000 -0.007 0.000 1.087 68 A HN 0.264 nan 8.150 nan 0.000 0.504 69 T N 3.873 118.376 114.554 -0.085 0.000 2.892 69 T HA 0.412 4.762 4.350 -0.000 0.000 0.311 69 T C -0.204 174.538 174.700 0.071 0.000 1.033 69 T CA 0.027 62.136 62.100 0.014 0.000 0.991 69 T CB 0.032 68.878 68.868 -0.037 0.000 0.981 69 T HN 0.487 nan 8.240 nan 0.000 0.457 70 I N 4.234 124.946 120.570 0.237 0.000 2.395 70 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 70 I C 0.868 177.073 176.117 0.147 0.000 1.023 70 I CA -0.246 61.127 61.300 0.122 0.000 1.350 70 I CB 1.092 39.157 38.000 0.109 0.000 1.409 70 I HN 0.622 nan 8.210 nan 0.000 0.507 71 T N 2.510 117.167 114.554 0.171 0.000 2.841 71 T HA 0.910 5.260 4.350 -0.000 0.000 0.296 71 T C -0.746 174.112 174.700 0.263 0.000 1.166 71 T CA -0.943 61.261 62.100 0.174 0.000 1.007 71 T CB 2.238 71.174 68.868 0.113 0.000 1.253 71 T HN 0.741 nan 8.240 nan 0.000 0.511 72 A N 0.232 123.178 122.820 0.210 0.000 2.609 72 A HA 0.772 5.092 4.320 -0.000 0.000 0.291 72 A C -2.033 175.646 177.584 0.159 0.000 1.096 72 A CA -0.675 51.481 52.037 0.199 0.000 0.684 72 A CB 1.920 20.969 19.000 0.082 0.000 1.282 72 A HN 0.850 nan 8.150 nan 0.000 0.412 73 D N 0.631 121.115 120.400 0.140 0.000 2.479 73 D HA 0.343 4.983 4.640 -0.000 0.000 0.246 73 D C 1.102 177.417 176.300 0.025 0.000 1.336 73 D CA 0.471 54.531 54.000 0.099 0.000 0.967 73 D CB 1.524 42.433 40.800 0.182 0.000 1.275 73 D HN 0.564 nan 8.370 nan 0.000 0.577 74 T N -0.073 114.477 114.554 -0.008 0.000 2.915 74 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 74 T C 1.749 176.427 174.700 -0.037 0.000 1.071 74 T CA 0.986 63.063 62.100 -0.038 0.000 1.132 74 T CB 0.016 68.858 68.868 -0.043 0.000 0.878 74 T HN 0.167 nan 8.240 nan 0.000 0.479 75 S N 2.295 117.985 115.700 -0.018 0.000 2.383 75 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 75 S C 2.216 176.804 174.600 -0.020 0.000 1.030 75 S CA 1.497 59.687 58.200 -0.017 0.000 1.002 75 S CB -0.406 62.790 63.200 -0.006 0.000 0.829 75 S HN 0.862 nan 8.310 nan 0.000 0.467 76 S N 0.154 115.848 115.700 -0.009 0.000 2.554 76 S HA 0.271 4.741 4.470 -0.000 0.000 0.226 76 S C 0.349 174.912 174.600 -0.062 0.000 0.980 76 S CA -0.246 57.945 58.200 -0.016 0.000 0.939 76 S CB -0.189 63.031 63.200 0.033 0.000 0.832 76 S HN 0.279 nan 8.310 nan 0.000 0.486 77 N N 1.265 119.913 118.700 -0.088 0.000 2.708 77 N HA -0.124 4.616 4.740 -0.000 0.000 0.249 77 N C -1.079 174.317 175.510 -0.189 0.000 1.097 77 N CA 1.367 54.321 53.050 -0.161 0.000 0.710 77 N CB -1.714 36.645 38.487 -0.213 0.000 1.032 77 N HN 0.643 nan 8.380 nan 0.000 0.551 78 T N -0.664 113.797 114.554 -0.155 0.000 2.861 78 T HA 0.805 5.155 4.350 -0.000 0.000 0.287 78 T C 0.061 174.567 174.700 -0.324 0.000 1.003 78 T CA -0.122 61.809 62.100 -0.281 0.000 0.977 78 T CB 2.107 70.752 68.868 -0.371 0.000 0.996 78 T HN 0.312 nan 8.240 nan 0.000 0.448 79 A N 2.303 124.928 122.820 -0.324 0.000 2.311 79 A HA 0.876 5.196 4.320 -0.000 0.000 0.334 79 A C -1.602 175.877 177.584 -0.176 0.000 1.139 79 A CA -0.649 51.319 52.037 -0.114 0.000 0.830 79 A CB 0.698 19.715 19.000 0.028 0.000 1.234 79 A HN 0.810 nan 8.150 nan 0.000 0.483 80 Y N -0.351 120.141 120.300 0.321 0.000 2.492 80 Y HA 0.549 5.099 4.550 -0.000 0.000 0.346 80 Y C -0.582 175.181 175.900 -0.228 0.000 0.997 80 Y CA -0.697 57.472 58.100 0.115 0.000 1.025 80 Y CB 2.204 40.664 38.460 0.001 0.000 1.263 80 Y HN 0.603 nan 8.280 nan 0.000 0.454 81 L N 3.535 124.365 121.223 -0.655 0.000 2.305 81 L HA 0.533 4.873 4.340 -0.000 0.000 0.284 81 L C -0.872 175.690 176.870 -0.513 0.000 1.013 81 L CA -0.420 53.840 54.840 -0.966 0.000 0.819 81 L CB 1.560 42.501 42.059 -1.863 0.000 1.227 81 L HN 0.731 nan 8.230 nan 0.000 0.417 82 Q N 4.842 124.447 119.800 -0.326 0.000 2.322 82 Q HA 0.584 4.924 4.340 -0.000 0.000 0.265 82 Q C -1.770 174.096 176.000 -0.224 0.000 0.985 82 Q CA -0.608 55.055 55.803 -0.235 0.000 0.849 82 Q CB 1.409 30.056 28.738 -0.153 0.000 1.274 82 Q HN 0.756 nan 8.270 nan 0.000 0.449 83 L N 3.381 124.473 121.223 -0.217 0.000 2.298 83 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 83 L C -0.089 176.719 176.870 -0.102 0.000 1.013 83 L CA -0.598 54.145 54.840 -0.163 0.000 0.824 83 L CB 1.677 43.611 42.059 -0.207 0.000 1.221 83 L HN 0.676 nan 8.230 nan 0.000 0.418 84 S N 1.135 116.791 115.700 -0.075 0.000 2.672 84 S HA 0.392 4.862 4.470 -0.000 0.000 0.276 84 S C 0.572 175.151 174.600 -0.035 0.000 1.207 84 S CA -0.253 57.913 58.200 -0.056 0.000 1.002 84 S CB 1.640 64.806 63.200 -0.056 0.000 0.998 84 S HN 0.711 nan 8.310 nan 0.000 0.542 85 S N 0.452 116.135 115.700 -0.028 0.000 3.628 85 S HA -0.145 4.325 4.470 -0.000 0.000 0.373 85 S C 0.017 174.614 174.600 -0.005 0.000 0.968 85 S CA -0.040 58.150 58.200 -0.017 0.000 1.215 85 S CB -2.048 61.141 63.200 -0.019 0.000 0.912 85 S HN 0.693 nan 8.310 nan 0.000 0.495 86 L N 2.391 123.613 121.223 -0.003 0.000 2.540 86 L HA 0.229 4.569 4.340 -0.000 0.000 0.276 86 L C 1.270 178.154 176.870 0.024 0.000 1.212 86 L CA 1.041 55.890 54.840 0.015 0.000 0.893 86 L CB 0.401 42.469 42.059 0.015 0.000 1.138 86 L HN 0.678 nan 8.230 nan 0.000 0.491 87 T N -2.077 112.501 114.554 0.040 0.000 2.883 87 T HA 0.263 4.613 4.350 -0.000 0.000 0.284 87 T C 0.948 175.681 174.700 0.054 0.000 1.041 87 T CA -0.157 61.965 62.100 0.037 0.000 1.007 87 T CB 1.558 70.444 68.868 0.029 0.000 1.220 87 T HN 0.539 nan 8.240 nan 0.000 0.552 88 S N -0.657 115.069 115.700 0.044 0.000 2.447 88 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 88 S C 1.470 176.112 174.600 0.069 0.000 1.006 88 S CA 0.820 59.051 58.200 0.052 0.000 0.957 88 S CB -0.765 62.454 63.200 0.031 0.000 0.773 88 S HN 0.749 nan 8.310 nan 0.000 0.507 89 E N 0.932 121.172 120.200 0.067 0.000 2.268 89 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 89 E C 0.770 177.449 176.600 0.132 0.000 0.995 89 E CA 0.931 57.381 56.400 0.083 0.000 0.836 89 E CB -0.099 29.639 29.700 0.064 0.000 0.763 89 E HN 0.604 nan 8.360 nan 0.000 0.491 90 D N 0.264 120.756 120.400 0.153 0.000 2.355 90 D HA -0.031 4.609 4.640 -0.000 0.000 0.218 90 D C 0.058 176.516 176.300 0.263 0.000 1.004 90 D CA 0.457 54.604 54.000 0.245 0.000 0.880 90 D CB 0.138 41.059 40.800 0.201 0.000 0.911 90 D HN -0.054 nan 8.370 nan 0.000 0.528 91 T N 1.740 116.396 114.554 0.170 0.000 2.825 91 T HA 0.397 4.746 4.350 -0.000 0.000 0.270 91 T C 0.229 174.983 174.700 0.089 0.000 0.919 91 T CA -0.057 62.132 62.100 0.148 0.000 1.159 91 T CB 0.244 69.186 68.868 0.123 0.000 0.889 91 T HN 0.071 nan 8.240 nan 0.000 0.565 92 A N 3.233 126.077 122.820 0.040 0.000 2.567 92 A HA 0.801 5.121 4.320 -0.000 0.000 0.289 92 A C -0.887 176.558 177.584 -0.231 0.000 1.177 92 A CA -0.729 51.201 52.037 -0.178 0.000 0.694 92 A CB 1.195 19.928 19.000 -0.444 0.000 1.292 92 A HN 0.460 nan 8.150 nan 0.000 0.425 93 V N 0.580 120.334 119.914 -0.267 0.000 2.427 93 V HA 0.449 4.569 4.120 -0.000 0.000 0.286 93 V C -1.309 174.536 176.094 -0.415 0.000 1.034 93 V CA -0.047 62.104 62.300 -0.248 0.000 0.893 93 V CB 0.785 32.505 31.823 -0.170 0.000 0.982 93 V HN 0.666 nan 8.190 nan 0.000 0.452 94 Y N 3.988 124.198 120.300 -0.149 0.000 2.341 94 Y HA 0.625 5.175 4.550 -0.000 0.000 0.338 94 Y C -0.497 175.388 175.900 -0.024 0.000 0.965 94 Y CA -0.540 57.575 58.100 0.026 0.000 1.108 94 Y CB 1.601 40.119 38.460 0.096 0.000 1.180 94 Y HN 0.532 nan 8.280 nan 0.000 0.458 95 Y N 1.720 122.288 120.300 0.446 0.000 2.468 95 Y HA 0.552 5.102 4.550 -0.000 0.000 0.342 95 Y C 0.118 176.008 175.900 -0.016 0.000 1.021 95 Y CA -1.393 56.876 58.100 0.283 0.000 1.079 95 Y CB 1.356 40.062 38.460 0.409 0.000 1.226 95 Y HN 0.696 nan 8.280 nan 0.000 0.460 96 c N 1.226 119.653 118.600 -0.289 0.000 2.366 96 c HA 0.986 5.556 4.570 -0.000 0.000 0.345 96 c C -0.474 173.334 174.090 -0.470 0.000 1.209 96 c CA -0.903 54.926 56.329 -0.833 0.000 2.050 96 c CB 0.153 41.851 42.510 -1.354 0.000 2.359 96 c HN 0.602 nan 8.230 nan 0.000 0.527 97 V N 3.134 122.737 119.914 -0.518 0.000 3.007 97 V HA 0.852 4.971 4.120 -0.000 0.000 0.311 97 V C -0.321 175.618 176.094 -0.257 0.000 1.120 97 V CA -0.622 61.328 62.300 -0.584 0.000 0.980 97 V CB 1.959 33.123 31.823 -1.099 0.000 1.033 97 V HN 1.173 nan 8.190 nan 0.000 0.429 98 R N 2.592 122.977 120.500 -0.192 0.000 2.739 98 R HA 0.757 5.097 4.340 -0.000 0.000 0.271 98 R C -3.253 173.003 176.300 -0.072 0.000 1.010 98 R CA -1.728 54.347 56.100 -0.041 0.000 0.897 98 R CB 2.149 32.424 30.300 -0.041 0.000 1.236 98 R HN 0.441 nan 8.270 nan 0.000 0.466 99 P HA 0.107 nan 4.420 nan 0.000 0.278 99 P C -0.357 176.815 177.300 -0.215 0.000 1.266 99 P CA -0.683 62.347 63.100 -0.117 0.000 0.807 99 P CB 0.988 32.673 31.700 -0.026 0.000 1.094 100 L N 0.375 121.377 121.223 -0.369 0.000 2.185 100 L HA 0.117 4.457 4.340 -0.000 0.000 0.198 100 L C 1.529 178.082 176.870 -0.529 0.000 1.079 100 L CA 1.941 56.425 54.840 -0.594 0.000 0.780 100 L CB -0.831 40.687 42.059 -0.901 0.000 0.955 100 L HN 0.268 nan 8.230 nan 0.000 0.462 101 Y N -1.966 118.316 120.300 -0.030 0.000 2.886 101 Y HA 0.296 4.846 4.550 -0.000 0.000 0.244 101 Y C 0.391 176.346 175.900 0.092 0.000 1.017 101 Y CA -0.737 57.380 58.100 0.029 0.000 1.389 101 Y CB -0.799 37.677 38.460 0.026 0.000 1.477 101 Y HN -0.003 nan 8.280 nan 0.000 0.466 102 D N 0.866 121.422 120.400 0.260 0.000 2.451 102 D HA -0.124 4.516 4.640 -0.000 0.000 0.254 102 D C 0.793 177.260 176.300 0.279 0.000 1.204 102 D CA 0.423 54.578 54.000 0.257 0.000 0.896 102 D CB 0.233 41.151 40.800 0.196 0.000 1.136 102 D HN 0.121 nan 8.370 nan 0.000 0.499 103 Y N 3.303 123.651 120.300 0.081 0.000 2.096 103 Y HA -0.303 4.247 4.550 -0.000 0.000 0.276 103 Y C 1.302 177.176 175.900 -0.042 0.000 1.209 103 Y CA 1.694 59.761 58.100 -0.056 0.000 1.137 103 Y CB -0.644 37.628 38.460 -0.315 0.000 0.956 103 Y HN 0.609 nan 8.280 nan 0.000 0.506 104 Y N -1.191 119.283 120.300 0.291 0.000 2.468 104 Y HA 0.482 5.032 4.550 -0.000 0.000 0.268 104 Y C 1.127 177.037 175.900 0.017 0.000 1.177 104 Y CA -0.242 57.940 58.100 0.137 0.000 1.265 104 Y CB -0.378 38.122 38.460 0.067 0.000 1.103 104 Y HN -0.022 nan 8.280 nan 0.000 0.522 105 A N 0.536 123.436 122.820 0.134 0.000 2.246 105 A HA 0.646 4.965 4.320 -0.000 0.000 0.291 105 A C 0.197 177.731 177.584 -0.084 0.000 1.103 105 A CA -0.428 51.620 52.037 0.018 0.000 0.844 105 A CB 0.471 19.481 19.000 0.016 0.000 1.136 105 A HN 0.190 nan 8.150 nan 0.000 0.500 106 M N 1.516 121.056 119.600 -0.101 0.000 2.389 106 M HA 0.204 4.684 4.480 -0.000 0.000 0.206 106 M C -1.006 175.295 176.300 0.003 0.000 0.976 106 M CA -0.189 55.018 55.300 -0.155 0.000 0.648 106 M CB 0.462 32.974 32.600 -0.147 0.000 1.474 106 M HN 0.734 nan 8.290 nan 0.000 0.398 107 D N 0.193 120.535 120.400 -0.095 0.000 2.431 107 D HA 0.077 4.717 4.640 -0.000 0.000 0.235 107 D C -0.195 176.083 176.300 -0.037 0.000 0.980 107 D CA 1.140 55.063 54.000 -0.127 0.000 0.912 107 D CB 0.599 41.155 40.800 -0.406 0.000 1.056 107 D HN 0.247 nan 8.370 nan 0.000 0.494 108 Y N -0.154 120.151 120.300 0.009 0.000 2.331 108 Y HA 0.318 4.868 4.550 -0.000 0.000 0.338 108 Y C -0.403 175.503 175.900 0.010 0.000 0.992 108 Y CA -1.172 56.949 58.100 0.036 0.000 1.121 108 Y CB 0.711 39.098 38.460 -0.122 0.000 1.184 108 Y HN -0.200 nan 8.280 nan 0.000 0.469 109 W N 1.233 122.598 121.300 0.109 0.000 2.689 109 W HA 0.686 5.345 4.660 -0.000 0.000 0.340 109 W C 0.464 177.030 176.519 0.078 0.000 1.060 109 W CA -1.236 56.141 57.345 0.053 0.000 1.218 109 W CB 1.391 30.841 29.460 -0.015 0.000 1.410 109 W HN 0.694 nan 8.180 nan 0.000 0.528 110 G N 1.268 110.245 108.800 0.296 0.000 2.651 110 G HA2 0.168 4.128 3.960 -0.000 0.000 0.260 110 G HA3 0.168 4.128 3.960 -0.000 0.000 0.260 110 G C 0.750 175.860 174.900 0.349 0.000 1.216 110 G CA -0.374 44.865 45.100 0.232 0.000 0.913 110 G HN 0.555 nan 8.290 nan 0.000 0.535 111 Q N -0.118 119.818 119.800 0.227 0.000 2.369 111 Q HA 0.179 4.519 4.340 -0.000 0.000 0.206 111 Q C 0.870 177.005 176.000 0.224 0.000 0.963 111 Q CA 1.116 57.050 55.803 0.218 0.000 0.894 111 Q CB -0.374 28.436 28.738 0.121 0.000 0.965 111 Q HN 1.842 nan 8.270 nan 0.000 0.475 112 G N 0.155 109.025 108.800 0.118 0.000 2.788 112 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 112 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 112 G C -0.926 173.896 174.900 -0.131 0.000 1.147 112 G CA -0.234 44.679 45.100 -0.311 0.000 0.755 112 G HN 0.201 nan 8.290 nan 0.000 0.634 113 T N 1.185 115.684 114.554 -0.091 0.000 2.807 113 T HA 0.655 5.005 4.350 -0.000 0.000 0.279 113 T C 0.310 175.039 174.700 0.049 0.000 0.993 113 T CA 0.191 62.309 62.100 0.031 0.000 0.970 113 T CB 1.679 70.618 68.868 0.119 0.000 0.950 113 T HN 1.115 nan 8.240 nan 0.000 0.441 114 S N 2.527 118.253 115.700 0.042 0.000 2.475 114 S HA 0.576 5.046 4.470 -0.000 0.000 0.281 114 S C -0.419 174.248 174.600 0.112 0.000 1.198 114 S CA -0.566 57.669 58.200 0.059 0.000 1.063 114 S CB 0.207 63.422 63.200 0.026 0.000 0.972 114 S HN 0.475 nan 8.310 nan 0.000 0.486 115 V N 5.236 125.257 119.914 0.178 0.000 2.448 115 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 115 V C -0.166 176.023 176.094 0.159 0.000 1.025 115 V CA -0.658 61.749 62.300 0.179 0.000 0.859 115 V CB 1.884 33.861 31.823 0.257 0.000 0.988 115 V HN 0.927 nan 8.190 nan 0.000 0.431 116 T N 4.389 119.021 114.554 0.131 0.000 2.809 116 T HA 0.459 4.809 4.350 -0.000 0.000 0.296 116 T C -0.279 174.514 174.700 0.154 0.000 1.015 116 T CA -0.351 61.839 62.100 0.150 0.000 0.954 116 T CB 1.365 70.327 68.868 0.158 0.000 0.950 116 T HN 0.325 nan 8.240 nan 0.000 0.450 117 V N 3.439 123.438 119.914 0.142 0.000 2.406 117 V HA 0.740 4.860 4.120 -0.000 0.000 0.272 117 V C 0.279 176.440 176.094 0.111 0.000 1.043 117 V CA -0.248 62.120 62.300 0.113 0.000 0.915 117 V CB 1.166 33.041 31.823 0.088 0.000 0.988 117 V HN 0.925 nan 8.190 nan 0.000 0.466 118 S N 2.926 118.687 115.700 0.103 0.000 2.556 118 S HA 0.334 4.804 4.470 -0.000 0.000 0.280 118 S C 0.440 175.027 174.600 -0.021 0.000 1.141 118 S CA -0.271 57.956 58.200 0.045 0.000 0.883 118 S CB 2.189 65.475 63.200 0.144 0.000 1.103 118 S HN 0.580 nan 8.310 nan 0.000 0.453 119 S N 1.902 117.536 115.700 -0.110 0.000 2.503 119 S HA 0.351 4.821 4.470 -0.000 0.000 0.217 119 S C 0.987 175.458 174.600 -0.215 0.000 0.999 119 S CA 0.394 58.524 58.200 -0.116 0.000 0.914 119 S CB -0.104 63.038 63.200 -0.096 0.000 0.782 119 S HN 1.020 nan 8.310 nan 0.000 0.520 120 A N 2.212 124.760 122.820 -0.452 0.000 2.520 120 A HA 0.200 4.520 4.320 -0.000 0.000 0.235 120 A C 0.449 177.730 177.584 -0.505 0.000 1.065 120 A CA 0.402 52.026 52.037 -0.689 0.000 0.764 120 A CB 0.225 18.395 19.000 -1.383 0.000 1.002 120 A HN 0.308 nan 8.150 nan 0.000 0.502 121 K N 0.426 120.680 120.400 -0.243 0.000 2.106 121 K HA 0.382 4.702 4.320 -0.000 0.000 0.246 121 K C -0.162 176.559 176.600 0.202 0.000 0.987 121 K CA -0.462 55.834 56.287 0.015 0.000 0.904 121 K CB 1.181 33.690 32.500 0.016 0.000 1.071 121 K HN 0.708 nan 8.250 nan 0.000 0.453 122 T N 1.978 116.708 114.554 0.292 0.000 2.867 122 T HA 0.081 4.431 4.350 -0.000 0.000 0.297 122 T C -0.299 174.558 174.700 0.262 0.000 0.989 122 T CA 0.387 62.700 62.100 0.355 0.000 1.159 122 T CB 0.265 69.278 68.868 0.243 0.000 0.928 122 T HN 0.405 nan 8.240 nan 0.000 0.538 123 T N 2.717 117.453 114.554 0.304 0.000 2.928 123 T HA 0.598 4.948 4.350 -0.000 0.000 0.296 123 T C -0.031 174.780 174.700 0.184 0.000 1.000 123 T CA -0.706 61.512 62.100 0.197 0.000 0.989 123 T CB 1.502 70.455 68.868 0.142 0.000 1.005 123 T HN 0.731 nan 8.240 nan 0.000 0.442 124 A N 4.883 127.789 122.820 0.144 0.000 2.425 124 A HA 0.628 4.948 4.320 -0.000 0.000 0.249 124 A C -2.204 175.390 177.584 0.018 0.000 1.084 124 A CA -1.209 50.890 52.037 0.104 0.000 0.781 124 A CB -0.274 18.782 19.000 0.093 0.000 1.019 124 A HN 0.531 nan 8.150 nan 0.000 0.490 125 P HA 0.198 nan 4.420 nan 0.000 0.280 125 P C -0.539 176.686 177.300 -0.125 0.000 1.244 125 P CA -0.154 62.899 63.100 -0.079 0.000 0.784 125 P CB 0.989 32.540 31.700 -0.249 0.000 0.913 126 S N 1.538 117.147 115.700 -0.152 0.000 2.499 126 S HA 0.273 4.743 4.470 -0.000 0.000 0.275 126 S C 0.233 174.481 174.600 -0.585 0.000 1.257 126 S CA -0.463 57.519 58.200 -0.363 0.000 1.050 126 S CB 0.189 63.178 63.200 -0.351 0.000 0.937 126 S HN 0.214 nan 8.310 nan 0.000 0.490 127 V N 5.010 124.570 119.914 -0.591 0.000 2.384 127 V HA 0.431 4.551 4.120 -0.000 0.000 0.287 127 V C -1.259 174.569 176.094 -0.442 0.000 1.020 127 V CA -0.726 61.306 62.300 -0.447 0.000 0.850 127 V CB 0.538 32.213 31.823 -0.247 0.000 0.987 127 V HN 0.750 nan 8.190 nan 0.000 0.436 128 Y N 5.809 126.108 120.300 -0.001 0.000 2.376 128 Y HA 0.586 5.136 4.550 -0.000 0.000 0.340 128 Y C -2.326 173.589 175.900 0.024 0.000 0.965 128 Y CA -3.287 54.822 58.100 0.016 0.000 1.078 128 Y CB 2.134 40.609 38.460 0.026 0.000 1.193 128 Y HN 0.420 nan 8.280 nan 0.000 0.452 129 P HA 0.290 nan 4.420 nan 0.000 0.286 129 P C -0.973 176.416 177.300 0.148 0.000 1.269 129 P CA -0.225 62.966 63.100 0.151 0.000 0.787 129 P CB 1.338 33.124 31.700 0.142 0.000 0.920 130 L N 2.696 124.002 121.223 0.138 0.000 2.283 130 L HA 0.584 4.924 4.340 -0.000 0.000 0.281 130 L C 0.725 177.627 176.870 0.053 0.000 1.033 130 L CA -0.758 54.141 54.840 0.098 0.000 0.848 130 L CB 1.090 43.209 42.059 0.100 0.000 1.226 130 L HN 0.354 nan 8.230 nan 0.000 0.429 131 A N 4.904 127.763 122.820 0.065 0.000 2.279 131 A HA 0.866 5.186 4.320 -0.000 0.000 0.303 131 A C -2.316 175.293 177.584 0.042 0.000 1.108 131 A CA -1.332 50.738 52.037 0.055 0.000 0.830 131 A CB 0.299 19.417 19.000 0.197 0.000 1.106 131 A HN 0.415 nan 8.150 nan 0.000 0.493 132 P HA 0.355 nan 4.420 nan 0.000 0.274 132 P C -0.497 176.849 177.300 0.077 0.000 1.260 132 P CA -0.405 62.724 63.100 0.048 0.000 0.793 132 P CB 0.292 32.032 31.700 0.066 0.000 1.048 133 V N -0.363 119.585 119.914 0.057 0.000 3.036 133 V HA 0.130 4.250 4.120 -0.000 0.000 0.308 133 V C 1.062 177.192 176.094 0.059 0.000 1.070 133 V CA -0.528 61.803 62.300 0.051 0.000 1.056 133 V CB 0.806 32.650 31.823 0.034 0.000 1.084 133 V HN 0.729 nan 8.190 nan 0.000 0.471 138 T N -0.408 114.165 114.554 0.032 0.000 2.876 138 T HA 0.727 5.077 4.350 -0.000 0.000 0.289 138 T C 0.919 175.638 174.700 0.032 0.000 1.014 138 T CA 0.326 62.450 62.100 0.040 0.000 0.986 138 T CB 1.063 69.962 68.868 0.052 0.000 1.021 138 T HN 1.145 nan 8.240 nan 0.000 0.458 139 G N 1.406 110.225 108.800 0.032 0.000 2.873 139 G HA2 0.308 4.268 3.960 -0.000 0.000 0.170 139 G HA3 0.308 4.268 3.960 -0.000 0.000 0.170 139 G C 1.114 176.029 174.900 0.025 0.000 1.608 139 G CA 0.421 45.535 45.100 0.024 0.000 1.084 139 G HN 1.018 nan 8.290 nan 0.000 0.563 140 S N -2.371 113.341 115.700 0.021 0.000 2.578 140 S HA 0.437 4.907 4.470 -0.000 0.000 0.228 140 S C 0.456 175.069 174.600 0.021 0.000 1.022 140 S CA 0.224 58.436 58.200 0.020 0.000 0.967 140 S CB 0.473 63.681 63.200 0.014 0.000 0.914 140 S HN 0.319 nan 8.310 nan 0.000 0.515 141 S N 0.640 116.350 115.700 0.018 0.000 2.541 141 S HA 0.710 5.180 4.470 -0.000 0.000 0.280 141 S C -1.388 173.217 174.600 0.008 0.000 1.112 141 S CA -0.584 57.621 58.200 0.010 0.000 0.925 141 S CB 2.079 65.276 63.200 -0.005 0.000 1.067 141 S HN 0.332 nan 8.310 nan 0.000 0.479 142 V N 2.713 122.627 119.914 -0.001 0.000 2.628 142 V HA 0.748 4.868 4.120 -0.000 0.000 0.306 142 V C -0.757 175.270 176.094 -0.111 0.000 1.045 142 V CA -0.038 62.249 62.300 -0.021 0.000 0.905 142 V CB 2.069 33.922 31.823 0.051 0.000 0.997 142 V HN 0.913 nan 8.190 nan 0.000 0.436 143 T N 7.863 122.338 114.554 -0.132 0.000 2.792 143 T HA 0.612 4.962 4.350 -0.000 0.000 0.280 143 T C -0.356 174.196 174.700 -0.247 0.000 0.990 143 T CA -0.205 61.789 62.100 -0.177 0.000 0.960 143 T CB 0.982 69.797 68.868 -0.088 0.000 0.939 143 T HN 0.534 nan 8.240 nan 0.000 0.439 144 L N 1.674 122.684 121.223 -0.356 0.000 2.347 144 L HA 0.996 5.336 4.340 -0.000 0.000 0.268 144 L C 0.753 177.543 176.870 -0.134 0.000 1.019 144 L CA -1.073 53.564 54.840 -0.338 0.000 0.806 144 L CB 1.482 43.214 42.059 -0.545 0.000 1.339 144 L HN 0.774 nan 8.230 nan 0.000 0.463 145 G N -1.229 107.613 108.800 0.071 0.000 2.623 145 G HA2 0.509 4.469 3.960 -0.000 0.000 0.290 145 G HA3 0.509 4.469 3.960 -0.000 0.000 0.290 145 G C -2.382 172.741 174.900 0.372 0.000 1.437 145 G CA -0.311 44.955 45.100 0.277 0.000 0.798 145 G HN 0.602 nan 8.290 nan 0.000 0.488 146 c N 0.295 119.095 118.600 0.332 0.000 2.551 146 c HA 0.725 5.295 4.570 -0.000 0.000 0.332 146 c C -1.126 173.038 174.090 0.125 0.000 1.139 146 c CA -0.648 55.768 56.329 0.146 0.000 1.328 146 c CB 0.563 43.018 42.510 -0.091 0.000 1.903 146 c HN 0.807 nan 8.230 nan 0.000 0.459 147 L N 6.842 128.134 121.223 0.115 0.000 2.298 147 L HA 0.723 5.063 4.340 -0.000 0.000 0.284 147 L C -0.666 176.238 176.870 0.058 0.000 1.013 147 L CA 0.040 54.960 54.840 0.133 0.000 0.824 147 L CB 1.503 43.691 42.059 0.215 0.000 1.221 147 L HN 0.500 nan 8.230 nan 0.000 0.418 148 V N 5.439 125.378 119.914 0.042 0.000 2.350 148 V HA 0.538 4.658 4.120 -0.000 0.000 0.276 148 V C 0.027 176.189 176.094 0.114 0.000 1.028 148 V CA -0.694 61.595 62.300 -0.020 0.000 0.860 148 V CB 1.108 32.873 31.823 -0.097 0.000 0.990 148 V HN 0.646 nan 8.190 nan 0.000 0.453 149 K N 2.713 123.163 120.400 0.083 0.000 2.427 149 K HA 0.619 4.939 4.320 -0.000 0.000 0.252 149 K C 0.468 177.162 176.600 0.157 0.000 0.931 149 K CA -0.263 56.118 56.287 0.158 0.000 0.793 149 K CB 2.051 34.651 32.500 0.167 0.000 1.211 149 K HN 0.996 nan 8.250 nan 0.000 0.426 150 G N 2.940 111.830 108.800 0.151 0.000 2.326 150 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.286 150 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.286 150 G C -0.735 174.241 174.900 0.126 0.000 1.096 150 G CA 0.656 45.806 45.100 0.083 0.000 1.003 150 G HN 0.614 nan 8.290 nan 0.000 0.503 151 Y N -1.773 118.540 120.300 0.021 0.000 2.562 151 Y HA 0.888 5.438 4.550 -0.000 0.000 0.343 151 Y C -0.534 175.480 175.900 0.190 0.000 1.025 151 Y CA -2.795 55.286 58.100 -0.031 0.000 1.082 151 Y CB 1.728 40.020 38.460 -0.281 0.000 1.264 151 Y HN 0.573 nan 8.280 nan 0.000 0.478 152 F N 3.674 123.679 119.950 0.092 0.000 2.672 152 F HA 0.620 5.146 4.527 -0.000 0.000 0.311 152 F C -3.038 172.966 175.800 0.339 0.000 1.113 152 F CA -2.037 56.074 58.000 0.185 0.000 0.996 152 F CB 2.250 41.291 39.000 0.067 0.000 1.286 152 F HN 0.450 nan 8.300 nan 0.000 0.441 153 P HA 0.254 nan 4.420 nan 0.000 0.297 153 P C -1.061 176.222 177.300 -0.028 0.000 1.307 153 P CA -0.206 62.423 63.100 -0.784 0.000 0.773 153 P CB 1.049 32.236 31.700 -0.855 0.000 1.265 154 E N 0.058 120.153 120.200 -0.175 0.000 2.371 154 E HA 0.265 4.615 4.350 -0.000 0.000 0.257 154 E C -1.744 174.847 176.600 -0.015 0.000 1.134 154 E CA -1.204 55.158 56.400 -0.063 0.000 0.919 154 E CB -0.226 29.266 29.700 -0.346 0.000 1.025 154 E HN 0.461 nan 8.360 nan 0.000 0.438 155 P HA 0.242 nan 4.420 nan 0.000 0.287 155 P C -1.093 176.272 177.300 0.108 0.000 1.292 155 P CA -0.621 62.514 63.100 0.059 0.000 0.879 155 P CB 1.125 32.821 31.700 -0.006 0.000 1.214 156 V N -2.869 117.038 119.914 -0.012 0.000 2.769 156 V HA 0.857 4.977 4.120 -0.000 0.000 0.312 156 V C -0.158 175.879 176.094 -0.096 0.000 1.058 156 V CA -0.661 61.562 62.300 -0.128 0.000 0.952 156 V CB 1.173 32.731 31.823 -0.442 0.000 1.019 156 V HN 0.756 nan 8.190 nan 0.000 0.445 157 T N 2.014 116.511 114.554 -0.095 0.000 2.864 157 T HA 0.633 4.983 4.350 -0.000 0.000 0.310 157 T C -0.775 173.859 174.700 -0.110 0.000 1.040 157 T CA -0.327 61.724 62.100 -0.081 0.000 0.977 157 T CB 0.870 69.703 68.868 -0.059 0.000 0.976 157 T HN 1.008 nan 8.240 nan 0.000 0.459 158 L N 4.540 125.692 121.223 -0.119 0.000 2.282 158 L HA 0.756 5.096 4.340 -0.000 0.000 0.288 158 L C 0.045 176.814 176.870 -0.169 0.000 1.033 158 L CA -0.111 54.620 54.840 -0.181 0.000 0.807 158 L CB 1.313 43.256 42.059 -0.194 0.000 1.209 158 L HN 1.008 nan 8.230 nan 0.000 0.423 159 T N -0.310 114.111 114.554 -0.222 0.000 2.907 159 T HA 0.575 4.925 4.350 -0.000 0.000 0.290 159 T C -1.220 173.315 174.700 -0.274 0.000 1.066 159 T CA -0.668 61.349 62.100 -0.138 0.000 1.012 159 T CB 1.164 70.004 68.868 -0.047 0.000 1.184 159 T HN 0.552 nan 8.240 nan 0.000 0.522 160 W N 0.819 122.105 121.300 -0.024 0.000 2.532 160 W HA 0.526 5.186 4.660 0.000 0.000 0.321 160 W C -0.127 176.386 176.519 -0.010 0.000 1.037 160 W CA -0.371 56.962 57.345 -0.019 0.000 1.220 160 W CB 0.888 30.331 29.460 -0.030 0.000 1.361 160 W HN 0.831 nan 8.180 nan 0.000 0.468 161 N N 1.869 120.693 118.700 0.206 0.000 2.727 161 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 161 N C 0.113 175.669 175.510 0.076 0.000 1.048 161 N CA 1.601 54.729 53.050 0.129 0.000 0.714 161 N CB -1.715 36.857 38.487 0.141 0.000 0.959 161 N HN 0.484 nan 8.380 nan 0.000 0.544 162 S N -2.567 113.157 115.700 0.040 0.000 3.581 162 S HA -0.111 4.359 4.470 -0.000 0.000 0.354 162 S C 1.356 175.973 174.600 0.029 0.000 1.059 162 S CA 1.731 59.941 58.200 0.016 0.000 1.060 162 S CB -1.608 61.599 63.200 0.012 0.000 0.908 162 S HN 1.698 nan 8.310 nan 0.000 0.475 163 G N -0.851 107.981 108.800 0.054 0.000 2.159 163 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.256 163 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.256 163 G C 0.863 175.797 174.900 0.056 0.000 0.977 163 G CA 0.763 45.897 45.100 0.056 0.000 0.652 163 G HN 0.813 nan 8.290 nan 0.000 0.531 164 S N -0.828 114.910 115.700 0.064 0.000 2.356 164 S HA 0.047 4.516 4.470 -0.000 0.000 0.223 164 S C 1.099 175.728 174.600 0.048 0.000 1.032 164 S CA 1.215 59.445 58.200 0.051 0.000 1.005 164 S CB 0.004 63.237 63.200 0.055 0.000 0.867 164 S HN 0.666 nan 8.310 nan 0.000 0.449 165 L N 2.798 124.067 121.223 0.076 0.000 2.352 165 L HA 0.328 4.668 4.340 -0.000 0.000 0.272 165 L C 1.070 177.959 176.870 0.032 0.000 1.109 165 L CA -0.216 54.647 54.840 0.038 0.000 0.952 165 L CB 0.021 42.099 42.059 0.031 0.000 1.314 165 L HN 0.170 nan 8.230 nan 0.000 0.427 166 S N 0.312 116.015 115.700 0.005 0.000 2.421 166 S HA 0.108 4.578 4.470 -0.000 0.000 0.224 166 S C 1.061 175.624 174.600 -0.062 0.000 1.035 166 S CA 0.251 58.448 58.200 -0.004 0.000 0.953 166 S CB -0.157 63.041 63.200 -0.003 0.000 0.810 166 S HN 0.541 nan 8.310 nan 0.000 0.497 167 S N 0.483 116.135 115.700 -0.079 0.000 2.580 167 S HA 0.501 4.971 4.470 -0.000 0.000 0.274 167 S C 1.117 175.613 174.600 -0.173 0.000 1.329 167 S CA 0.346 58.479 58.200 -0.111 0.000 1.036 167 S CB 0.266 63.418 63.200 -0.080 0.000 0.919 167 S HN 1.404 nan 8.310 nan 0.000 0.515 168 G N 2.117 110.787 108.800 -0.217 0.000 2.143 168 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.248 168 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.248 168 G C -0.078 174.585 174.900 -0.395 0.000 0.991 168 G CA 0.223 45.154 45.100 -0.281 0.000 0.689 168 G HN 0.868 nan 8.290 nan 0.000 0.522 169 V N 1.337 121.011 119.914 -0.401 0.000 2.532 169 V HA 0.644 4.764 4.120 -0.000 0.000 0.295 169 V C -0.077 175.742 176.094 -0.460 0.000 1.041 169 V CA -0.919 61.166 62.300 -0.359 0.000 0.926 169 V CB 1.765 33.492 31.823 -0.160 0.000 0.992 169 V HN 0.341 nan 8.190 nan 0.000 0.457 170 H N 1.922 120.907 119.070 -0.142 0.000 2.991 170 H HA 0.369 4.925 4.556 -0.000 0.000 0.304 170 H C -0.498 174.612 175.328 -0.363 0.000 1.040 170 H CA -0.400 55.459 56.048 -0.315 0.000 1.410 170 H CB 1.674 31.200 29.762 -0.394 0.000 1.529 170 H HN 0.565 nan 8.280 nan 0.000 0.509 171 T N 4.775 119.236 114.554 -0.155 0.000 2.749 171 T HA 0.310 4.660 4.350 -0.000 0.000 0.287 171 T C 0.396 174.995 174.700 -0.168 0.000 0.970 171 T CA -0.406 61.662 62.100 -0.053 0.000 0.980 171 T CB 0.162 69.058 68.868 0.048 0.000 0.924 171 T HN 0.146 nan 8.240 nan 0.000 0.456 172 F N 4.346 124.360 119.950 0.107 0.000 2.371 172 F HA 0.393 4.920 4.527 -0.000 0.000 0.329 172 F C -1.474 174.370 175.800 0.073 0.000 1.107 172 F CA -2.462 55.586 58.000 0.080 0.000 1.137 172 F CB 0.247 39.290 39.000 0.072 0.000 1.214 172 F HN 0.335 nan 8.300 nan 0.000 0.536 173 P HA 0.121 nan 4.420 nan 0.000 0.268 173 P C -0.781 176.623 177.300 0.172 0.000 1.205 173 P CA -0.327 62.866 63.100 0.155 0.000 0.771 173 P CB 0.456 32.228 31.700 0.121 0.000 0.858 174 A N 3.149 126.055 122.820 0.142 0.000 2.520 174 A HA 0.327 4.647 4.320 -0.000 0.000 0.235 174 A C 0.059 177.752 177.584 0.182 0.000 1.065 174 A CA 0.051 52.192 52.037 0.174 0.000 0.764 174 A CB -0.148 18.919 19.000 0.112 0.000 1.002 174 A HN 0.394 nan 8.150 nan 0.000 0.502 175 V N 3.049 123.094 119.914 0.218 0.000 2.656 175 V HA 0.387 4.507 4.120 -0.000 0.000 0.307 175 V C -0.211 175.999 176.094 0.194 0.000 1.051 175 V CA -0.671 61.743 62.300 0.191 0.000 0.893 175 V CB 1.456 33.344 31.823 0.108 0.000 0.999 175 V HN 0.864 nan 8.190 nan 0.000 0.426 176 L N 4.507 125.811 121.223 0.134 0.000 2.371 176 L HA 0.557 4.897 4.340 -0.000 0.000 0.272 176 L C 0.044 176.857 176.870 -0.095 0.000 1.124 176 L CA 0.692 55.454 54.840 -0.131 0.000 0.816 176 L CB 1.088 43.033 42.059 -0.190 0.000 1.129 176 L HN 0.923 nan 8.230 nan 0.000 0.448 177 Q N 2.603 122.316 119.800 -0.145 0.000 2.296 177 Q HA 0.457 4.797 4.340 -0.000 0.000 0.254 177 Q C -0.342 175.588 176.000 -0.118 0.000 0.936 177 Q CA -0.167 55.580 55.803 -0.094 0.000 0.834 177 Q CB 1.284 29.993 28.738 -0.048 0.000 1.340 177 Q HN 0.739 nan 8.270 nan 0.000 0.428 178 S N 1.962 117.598 115.700 -0.108 0.000 3.608 178 S HA -0.247 4.222 4.470 -0.000 0.000 0.382 178 S C -0.045 174.457 174.600 -0.162 0.000 0.945 178 S CA 0.974 59.108 58.200 -0.111 0.000 1.256 178 S CB -1.947 61.205 63.200 -0.080 0.000 0.913 178 S HN 1.060 nan 8.310 nan 0.000 0.518 179 D N -1.599 118.673 120.400 -0.214 0.000 3.046 179 D HA -0.194 4.446 4.640 -0.000 0.000 0.210 179 D C 0.020 176.105 176.300 -0.358 0.000 1.124 179 D CA 1.823 55.645 54.000 -0.296 0.000 0.986 179 D CB -1.501 39.132 40.800 -0.278 0.000 1.118 179 D HN 0.847 nan 8.370 nan 0.000 0.416 180 L N -0.343 120.686 121.223 -0.324 0.000 2.401 180 L HA 0.478 4.818 4.340 -0.000 0.000 0.266 180 L C -0.248 176.379 176.870 -0.405 0.000 0.991 180 L CA -1.144 53.524 54.840 -0.286 0.000 0.818 180 L CB 1.437 43.415 42.059 -0.136 0.000 1.321 180 L HN -0.238 nan 8.230 nan 0.000 0.413 181 Y N 0.371 120.454 120.300 -0.361 0.000 2.301 181 Y HA 0.509 5.059 4.550 -0.000 0.000 0.325 181 Y C 0.540 176.215 175.900 -0.375 0.000 1.203 181 Y CA -0.192 57.600 58.100 -0.513 0.000 1.255 181 Y CB 1.708 39.596 38.460 -0.952 0.000 1.232 181 Y HN 0.405 nan 8.280 nan 0.000 0.501 182 T N 4.122 118.738 114.554 0.103 0.000 2.900 182 T HA 0.677 5.027 4.350 -0.000 0.000 0.295 182 T C -1.486 173.389 174.700 0.293 0.000 1.044 182 T CA -0.726 61.511 62.100 0.228 0.000 0.995 182 T CB 1.413 70.360 68.868 0.132 0.000 1.072 182 T HN 0.571 nan 8.240 nan 0.000 0.473 183 L N 1.796 123.200 121.223 0.301 0.000 2.469 183 L HA 0.861 5.201 4.340 -0.000 0.000 0.256 183 L C -1.203 175.780 176.870 0.188 0.000 1.006 183 L CA -0.443 54.545 54.840 0.246 0.000 0.832 183 L CB 2.112 44.323 42.059 0.253 0.000 1.421 183 L HN 0.830 nan 8.230 nan 0.000 0.410 184 S N 1.161 116.999 115.700 0.231 0.000 2.588 184 S HA 0.830 5.300 4.470 -0.000 0.000 0.275 184 S C -1.009 173.831 174.600 0.399 0.000 1.130 184 S CA -0.724 57.628 58.200 0.254 0.000 0.855 184 S CB 1.775 65.080 63.200 0.175 0.000 1.116 184 S HN 0.707 nan 8.310 nan 0.000 0.472 185 S N 0.747 116.675 115.700 0.380 0.000 2.546 185 S HA 0.752 5.222 4.470 -0.000 0.000 0.272 185 S C -0.954 173.953 174.600 0.512 0.000 1.140 185 S CA -0.421 58.048 58.200 0.450 0.000 0.920 185 S CB 1.350 64.791 63.200 0.402 0.000 1.083 185 S HN 1.378 nan 8.310 nan 0.000 0.476 186 S N 2.771 118.707 115.700 0.393 0.000 2.532 186 S HA 0.858 5.328 4.470 -0.000 0.000 0.301 186 S C -0.857 173.664 174.600 -0.132 0.000 1.083 186 S CA -0.678 57.633 58.200 0.184 0.000 1.025 186 S CB 1.607 64.946 63.200 0.231 0.000 1.056 186 S HN 1.027 nan 8.310 nan 0.000 0.494 187 V N 2.104 121.734 119.914 -0.473 0.000 2.709 187 V HA 0.742 4.862 4.120 -0.000 0.000 0.308 187 V C -1.001 174.812 176.094 -0.467 0.000 1.062 187 V CA -0.094 61.780 62.300 -0.709 0.000 0.901 187 V CB 2.220 33.163 31.823 -1.467 0.000 1.003 187 V HN 1.135 nan 8.190 nan 0.000 0.425 188 T N 6.183 120.532 114.554 -0.340 0.000 2.812 188 T HA 0.712 5.062 4.350 -0.000 0.000 0.282 188 T C -0.448 174.133 174.700 -0.199 0.000 0.990 188 T CA -0.210 61.754 62.100 -0.227 0.000 0.960 188 T CB 1.391 70.178 68.868 -0.136 0.000 0.948 188 T HN 1.111 nan 8.240 nan 0.000 0.438 189 V N 0.533 120.353 119.914 -0.156 0.000 3.156 189 V HA 0.911 5.031 4.120 -0.000 0.000 0.311 189 V C 0.280 176.352 176.094 -0.035 0.000 1.208 189 V CA -1.159 61.087 62.300 -0.090 0.000 1.063 189 V CB 1.356 33.138 31.823 -0.069 0.000 1.098 189 V HN 0.892 nan 8.190 nan 0.000 0.452 190 T N -1.531 113.021 114.554 -0.003 0.000 2.849 190 T HA 0.326 4.676 4.350 -0.000 0.000 0.284 190 T C 1.051 175.785 174.700 0.057 0.000 1.004 190 T CA 0.418 62.529 62.100 0.018 0.000 1.021 190 T CB 1.058 69.934 68.868 0.015 0.000 1.013 190 T HN 0.830 nan 8.240 nan 0.000 0.527 191 S N 0.921 116.657 115.700 0.059 0.000 2.399 191 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 191 S C 2.358 177.007 174.600 0.081 0.000 1.022 191 S CA 1.271 59.523 58.200 0.088 0.000 0.983 191 S CB -0.663 62.576 63.200 0.065 0.000 0.803 191 S HN 0.950 nan 8.310 nan 0.000 0.480 192 S N 1.237 116.968 115.700 0.053 0.000 2.447 192 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 192 S C 1.697 176.327 174.600 0.050 0.000 1.006 192 S CA 1.327 59.549 58.200 0.038 0.000 0.957 192 S CB -0.843 62.371 63.200 0.024 0.000 0.773 192 S HN 0.490 nan 8.310 nan 0.000 0.507 193 T N -0.563 114.039 114.554 0.080 0.000 2.896 193 T HA 0.094 4.444 4.350 -0.000 0.000 0.263 193 T C -0.031 174.778 174.700 0.182 0.000 1.050 193 T CA 0.698 62.861 62.100 0.104 0.000 1.140 193 T CB -0.175 68.750 68.868 0.094 0.000 0.877 193 T HN 0.680 nan 8.240 nan 0.000 0.457 194 W N 2.071 123.365 121.300 -0.010 0.000 3.022 194 W HA 0.425 5.085 4.660 -0.000 0.000 0.335 194 W C -2.409 174.111 176.519 0.001 0.000 1.133 194 W CA -2.091 55.252 57.345 -0.003 0.000 1.219 194 W CB 1.678 31.133 29.460 -0.009 0.000 1.409 194 W HN -0.244 nan 8.180 nan 0.000 0.507 195 P HA -0.077 nan 4.420 nan 0.000 0.245 195 P C 1.359 178.334 177.300 -0.541 0.000 1.212 195 P CA 1.337 63.617 63.100 -1.366 0.000 0.774 195 P CB 0.129 31.020 31.700 -1.348 0.000 0.999 196 S N -0.182 115.366 115.700 -0.254 0.000 2.368 196 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 196 S C 1.143 175.694 174.600 -0.082 0.000 1.044 196 S CA 0.992 59.115 58.200 -0.129 0.000 1.062 196 S CB -1.150 62.015 63.200 -0.058 0.000 0.931 196 S HN 0.311 nan 8.310 nan 0.000 0.440 197 Q N 0.514 120.300 119.800 -0.023 0.000 2.193 197 Q HA 0.571 4.911 4.340 -0.000 0.000 0.246 197 Q C -0.787 175.266 176.000 0.088 0.000 0.959 197 Q CA -0.484 55.340 55.803 0.035 0.000 0.904 197 Q CB 1.399 30.180 28.738 0.071 0.000 1.238 197 Q HN 0.302 nan 8.270 nan 0.000 0.469 198 S N 1.328 117.093 115.700 0.109 0.000 2.411 198 S HA 0.351 4.821 4.470 -0.000 0.000 0.294 198 S C -0.514 174.228 174.600 0.236 0.000 1.115 198 S CA -0.549 57.746 58.200 0.160 0.000 1.071 198 S CB -0.144 63.117 63.200 0.102 0.000 0.967 198 S HN 0.397 nan 8.310 nan 0.000 0.488 199 I N 5.567 126.360 120.570 0.373 0.000 2.306 199 I HA 0.216 4.386 4.170 -0.000 0.000 0.288 199 I C 0.171 176.490 176.117 0.337 0.000 1.036 199 I CA -0.267 61.232 61.300 0.332 0.000 1.221 199 I CB 1.276 39.422 38.000 0.243 0.000 1.385 199 I HN 0.464 nan 8.210 nan 0.000 0.472 200 T N 4.699 119.417 114.554 0.272 0.000 2.867 200 T HA 0.213 4.563 4.350 -0.000 0.000 0.282 200 T C -0.407 174.355 174.700 0.103 0.000 1.000 200 T CA -0.379 61.827 62.100 0.176 0.000 1.042 200 T CB 1.734 70.660 68.868 0.096 0.000 0.973 200 T HN 0.570 nan 8.240 nan 0.000 0.465 201 c N 3.392 121.924 118.600 -0.114 0.000 2.350 201 c HA 0.539 5.109 4.570 -0.000 0.000 0.348 201 c C -0.156 173.727 174.090 -0.344 0.000 1.260 201 c CA -0.674 55.334 56.329 -0.536 0.000 1.966 201 c CB -0.997 41.148 42.510 -0.609 0.000 2.380 201 c HN 0.967 nan 8.230 nan 0.000 0.535 202 N N 3.902 122.363 118.700 -0.399 0.000 2.623 202 N HA 0.446 5.186 4.740 -0.000 0.000 0.256 202 N C -1.143 174.223 175.510 -0.241 0.000 1.045 202 N CA -0.495 52.412 53.050 -0.238 0.000 0.863 202 N CB 1.645 40.037 38.487 -0.157 0.000 1.182 202 N HN 0.448 nan 8.380 nan 0.000 0.523 203 V N 1.150 120.938 119.914 -0.210 0.000 2.617 203 V HA 0.839 4.959 4.120 -0.000 0.000 0.298 203 V C 0.065 176.078 176.094 -0.135 0.000 1.048 203 V CA -0.589 61.595 62.300 -0.193 0.000 0.964 203 V CB 1.475 33.171 31.823 -0.211 0.000 1.004 203 V HN 0.695 nan 8.190 nan 0.000 0.466 204 A N 2.589 125.337 122.820 -0.119 0.000 2.442 204 A HA 0.539 4.859 4.320 -0.000 0.000 0.284 204 A C -0.877 176.689 177.584 -0.030 0.000 1.058 204 A CA -0.464 51.531 52.037 -0.071 0.000 0.738 204 A CB 0.751 19.710 19.000 -0.069 0.000 1.242 204 A HN 0.964 nan 8.150 nan 0.000 0.421 205 H N 5.174 124.170 119.070 -0.123 0.000 2.786 205 H HA 0.307 4.863 4.556 -0.000 0.000 0.284 205 H C -2.251 173.042 175.328 -0.057 0.000 1.104 205 H CA -1.961 54.023 56.048 -0.107 0.000 1.339 205 H CB 1.647 31.341 29.762 -0.114 0.000 1.427 205 H HN 0.360 nan 8.280 nan 0.000 0.497 206 P HA -0.108 nan 4.420 nan 0.000 0.219 206 P C 1.336 178.431 177.300 -0.341 0.000 1.146 206 P CA 1.334 64.290 63.100 -0.241 0.000 0.808 206 P CB 0.203 31.806 31.700 -0.161 0.000 0.779 207 A N -0.036 122.396 122.820 -0.647 0.000 2.019 207 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 207 A C 1.974 179.399 177.584 -0.265 0.000 1.164 207 A CA 2.035 53.795 52.037 -0.462 0.000 0.644 207 A CB -1.083 17.646 19.000 -0.453 0.000 0.805 207 A HN 0.355 nan 8.150 nan 0.000 0.449 208 S N -2.405 113.127 115.700 -0.279 0.000 2.749 208 S HA 0.329 4.799 4.470 -0.000 0.000 0.246 208 S C 0.361 174.957 174.600 -0.008 0.000 1.023 208 S CA 0.625 58.826 58.200 0.001 0.000 1.012 208 S CB -0.310 63.014 63.200 0.207 0.000 0.942 208 S HN 0.720 nan 8.310 nan 0.000 0.531 209 S N 1.586 117.244 115.700 -0.070 0.000 3.631 209 S HA -0.135 4.335 4.470 -0.000 0.000 0.366 209 S C 0.290 174.882 174.600 -0.014 0.000 0.993 209 S CA 1.013 59.187 58.200 -0.043 0.000 1.167 209 S CB -2.554 60.630 63.200 -0.027 0.000 0.909 209 S HN 1.171 nan 8.310 nan 0.000 0.478 210 T N -1.355 113.200 114.554 0.001 0.000 2.807 210 T HA 0.704 5.054 4.350 -0.000 0.000 0.279 210 T C -0.800 173.896 174.700 -0.007 0.000 0.993 210 T CA -0.895 61.213 62.100 0.014 0.000 0.970 210 T CB 1.923 70.821 68.868 0.050 0.000 0.950 210 T HN 0.230 nan 8.240 nan 0.000 0.441 211 K N 2.618 123.004 120.400 -0.022 0.000 2.604 211 K HA 0.582 4.902 4.320 -0.000 0.000 0.247 211 K C -1.368 175.206 176.600 -0.045 0.000 0.956 211 K CA -0.711 55.553 56.287 -0.039 0.000 0.896 211 K CB 2.200 34.678 32.500 -0.037 0.000 1.131 211 K HN 0.497 nan 8.250 nan 0.000 0.440 212 V N 2.472 122.347 119.914 -0.064 0.000 2.513 212 V HA 0.347 4.467 4.120 -0.000 0.000 0.299 212 V C -0.608 175.436 176.094 -0.082 0.000 1.035 212 V CA -0.857 61.402 62.300 -0.068 0.000 0.889 212 V CB 1.924 33.697 31.823 -0.084 0.000 0.988 212 V HN 0.644 nan 8.190 nan 0.000 0.440 213 D N 3.684 124.048 120.400 -0.061 0.000 2.278 213 D HA 0.499 5.139 4.640 -0.000 0.000 0.245 213 D C -0.461 175.814 176.300 -0.042 0.000 1.052 213 D CA -0.505 53.459 54.000 -0.060 0.000 0.834 213 D CB 2.000 42.781 40.800 -0.033 0.000 1.194 213 D HN 0.275 nan 8.370 nan 0.000 0.481 214 K N 1.855 122.226 120.400 -0.050 0.000 2.604 214 K HA 0.194 4.514 4.320 -0.000 0.000 0.247 214 K C -0.318 176.305 176.600 0.039 0.000 0.956 214 K CA -0.599 55.683 56.287 -0.008 0.000 0.896 214 K CB 2.456 34.942 32.500 -0.024 0.000 1.131 214 K HN 0.284 nan 8.250 nan 0.000 0.440 215 K N 4.127 124.573 120.400 0.078 0.000 2.383 215 K HA 0.130 4.450 4.320 -0.000 0.000 0.286 215 K C 0.102 176.815 176.600 0.188 0.000 1.051 215 K CA -0.453 55.916 56.287 0.137 0.000 0.974 215 K CB 0.462 33.035 32.500 0.121 0.000 0.968 215 K HN 0.364 nan 8.250 nan 0.000 0.475 216 I N 5.325 126.056 120.570 0.270 0.000 2.421 216 I HA 0.058 4.228 4.170 -0.000 0.000 0.291 216 I C 0.435 176.838 176.117 0.476 0.000 1.089 216 I CA 0.342 61.835 61.300 0.321 0.000 1.354 216 I CB 0.220 38.369 38.000 0.248 0.000 1.413 216 I HN 0.623 nan 8.210 nan 0.000 0.513 217 E N 7.903 128.312 120.200 0.349 0.000 2.191 217 E HA 0.486 4.836 4.350 -0.000 0.000 0.274 217 E C -2.231 174.568 176.600 0.330 0.000 0.948 217 E CA -1.747 54.823 56.400 0.284 0.000 0.802 217 E CB 1.381 31.169 29.700 0.147 0.000 1.137 217 E HN 0.286 nan 8.360 nan 0.000 0.397 218 P HA 0.152 nan 4.420 nan 0.000 0.272 218 P C -0.362 177.022 177.300 0.140 0.000 1.230 218 P CA -0.189 63.050 63.100 0.231 0.000 0.788 218 P CB 0.644 32.340 31.700 -0.007 0.000 0.949 219 R N 0.542 121.123 120.500 0.136 0.000 2.490 219 R HA 0.592 4.932 4.340 -0.000 0.000 0.278 219 R C 0.743 177.077 176.300 0.055 0.000 1.069 219 R CA -0.391 55.761 56.100 0.087 0.000 1.080 219 R CB 0.594 30.942 30.300 0.081 0.000 1.030 219 R HN 0.593 nan 8.270 nan 0.000 0.491 220 G N 2.045 110.869 108.800 0.040 0.000 2.601 220 G HA2 0.516 4.476 3.960 -0.000 0.000 0.317 220 G HA3 0.516 4.476 3.960 -0.000 0.000 0.317 220 G C -1.804 173.109 174.900 0.022 0.000 1.246 220 G CA -1.008 44.107 45.100 0.025 0.000 1.012 220 G HN 0.399 nan 8.290 nan 0.000 0.494 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.108 63.100 0.013 0.000 0.800 221 P CB 0.000 31.706 31.700 0.009 0.000 0.726