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 1rua_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQSPKT ISVTIGQPAS IScKSSSNGK TFLNWLLQRP GQSPKRLIYL DATA SEQUENCE GTKLDSGVPD RFTGSGSGTD FTLKISRVEA EDLGVYYcWQ GTHFPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSXTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.246 176.300 -0.090 0.000 2.045 1 D CA 0.000 53.941 54.000 -0.098 0.000 0.868 1 D CB 0.000 40.732 40.800 -0.114 0.000 0.688 2 V N 0.960 120.813 119.914 -0.101 0.000 2.572 2 V HA 0.266 4.386 4.120 -0.000 0.000 0.291 2 V C 0.305 176.359 176.094 -0.066 0.000 1.039 2 V CA -0.343 61.900 62.300 -0.096 0.000 1.055 2 V CB 1.241 33.008 31.823 -0.093 0.000 0.969 2 V HN 0.352 nan 8.190 nan 0.000 0.482 3 V N 6.633 126.520 119.914 -0.045 0.000 2.407 3 V HA 0.398 4.518 4.120 -0.000 0.000 0.278 3 V C 0.197 176.289 176.094 -0.005 0.000 1.037 3 V CA -0.531 61.759 62.300 -0.017 0.000 0.900 3 V CB 1.494 33.314 31.823 -0.004 0.000 0.983 3 V HN 0.721 nan 8.190 nan 0.000 0.459 4 M N 4.011 123.615 119.600 0.008 0.000 2.101 4 M HA 0.377 4.856 4.480 -0.000 0.000 0.340 4 M C -0.215 176.120 176.300 0.058 0.000 1.057 4 M CA -0.080 55.231 55.300 0.018 0.000 0.984 4 M CB 1.107 33.701 32.600 -0.011 0.000 1.560 4 M HN 0.518 nan 8.290 nan 0.000 0.435 5 T N 3.949 118.544 114.554 0.068 0.000 2.758 5 T HA 0.459 4.809 4.350 -0.000 0.000 0.285 5 T C 0.069 174.837 174.700 0.114 0.000 0.981 5 T CA -0.552 61.599 62.100 0.085 0.000 0.965 5 T CB 1.327 70.239 68.868 0.072 0.000 0.927 5 T HN 0.505 nan 8.240 nan 0.000 0.448 6 Q N 1.784 121.663 119.800 0.131 0.000 2.266 6 Q HA 0.705 5.044 4.340 -0.000 0.000 0.261 6 Q C -0.428 175.657 176.000 0.141 0.000 0.985 6 Q CA -0.876 55.029 55.803 0.171 0.000 0.873 6 Q CB 1.810 30.669 28.738 0.202 0.000 1.306 6 Q HN 0.790 nan 8.270 nan 0.000 0.447 7 S N 0.749 116.539 115.700 0.151 0.000 2.536 7 S HA 0.680 5.150 4.470 -0.000 0.000 0.271 7 S C -2.838 171.821 174.600 0.099 0.000 1.134 7 S CA -1.332 56.932 58.200 0.107 0.000 0.897 7 S CB 2.158 65.410 63.200 0.087 0.000 1.094 7 S HN 0.356 nan 8.310 nan 0.000 0.473 8 P HA 0.388 nan 4.420 nan 0.000 0.279 8 P C 0.194 177.536 177.300 0.070 0.000 1.276 8 P CA -0.620 62.518 63.100 0.063 0.000 0.801 8 P CB 1.139 32.867 31.700 0.046 0.000 1.127 9 K N -0.937 119.500 120.400 0.062 0.000 2.057 9 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 9 K C 0.801 177.437 176.600 0.061 0.000 1.050 9 K CA 1.560 57.884 56.287 0.061 0.000 0.935 9 K CB -0.206 32.326 32.500 0.053 0.000 0.715 9 K HN 0.694 nan 8.250 nan 0.000 0.439 10 T N -2.039 112.550 114.554 0.059 0.000 2.909 10 T HA 0.559 4.908 4.350 -0.000 0.000 0.299 10 T C -0.756 173.979 174.700 0.059 0.000 1.073 10 T CA -0.988 61.151 62.100 0.065 0.000 0.999 10 T CB 1.907 70.814 68.868 0.064 0.000 1.098 10 T HN 0.147 nan 8.240 nan 0.000 0.477 11 I N 0.786 121.395 120.570 0.065 0.000 2.619 11 I HA 0.735 4.905 4.170 -0.000 0.000 0.292 11 I C -1.178 174.979 176.117 0.067 0.000 1.100 11 I CA -0.551 60.778 61.300 0.049 0.000 1.043 11 I CB 2.162 40.175 38.000 0.022 0.000 1.239 11 I HN 0.812 nan 8.210 nan 0.000 0.420 12 S N 5.889 121.629 115.700 0.066 0.000 2.454 12 S HA 0.823 5.293 4.470 -0.000 0.000 0.306 12 S C -1.214 173.423 174.600 0.062 0.000 1.100 12 S CA -0.379 57.875 58.200 0.089 0.000 1.087 12 S CB 1.314 64.585 63.200 0.119 0.000 1.019 12 S HN 0.496 nan 8.310 nan 0.000 0.480 13 V N 3.952 123.897 119.914 0.052 0.000 2.808 13 V HA 0.439 4.559 4.120 -0.000 0.000 0.308 13 V C 0.034 176.132 176.094 0.008 0.000 1.099 13 V CA -0.857 61.455 62.300 0.020 0.000 0.920 13 V CB 2.270 34.090 31.823 -0.004 0.000 1.014 13 V HN 0.894 nan 8.190 nan 0.000 0.425 14 T N 4.649 119.201 114.554 -0.004 0.000 2.907 14 T HA 0.483 4.833 4.350 -0.000 0.000 0.298 14 T C 0.264 174.945 174.700 -0.031 0.000 1.017 14 T CA 0.048 62.136 62.100 -0.019 0.000 1.118 14 T CB 0.544 69.403 68.868 -0.016 0.000 0.948 14 T HN 0.403 nan 8.240 nan 0.000 0.531 15 I N 2.547 123.093 120.570 -0.040 0.000 2.752 15 I HA 0.201 4.371 4.170 -0.000 0.000 0.289 15 I C 1.533 177.625 176.117 -0.041 0.000 1.197 15 I CA 1.350 62.625 61.300 -0.042 0.000 1.432 15 I CB 0.297 38.269 38.000 -0.046 0.000 1.359 15 I HN 1.001 nan 8.210 nan 0.000 0.571 16 G N 3.633 112.405 108.800 -0.046 0.000 2.241 16 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 16 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 16 G C 0.316 175.186 174.900 -0.050 0.000 0.998 16 G CA -0.469 44.602 45.100 -0.047 0.000 0.621 16 G HN 0.498 nan 8.290 nan 0.000 0.519 17 Q N 1.193 120.964 119.800 -0.048 0.000 2.256 17 Q HA 0.520 4.860 4.340 -0.000 0.000 0.232 17 Q C -2.135 173.826 176.000 -0.066 0.000 0.965 17 Q CA -1.568 54.206 55.803 -0.048 0.000 0.908 17 Q CB 1.430 30.147 28.738 -0.036 0.000 1.209 17 Q HN 0.384 nan 8.270 nan 0.000 0.489 18 P HA 0.424 nan 4.420 nan 0.000 0.278 18 P C -1.533 175.712 177.300 -0.092 0.000 1.258 18 P CA -0.459 62.587 63.100 -0.091 0.000 0.811 18 P CB 1.081 32.734 31.700 -0.079 0.000 1.063 19 A N 0.306 123.051 122.820 -0.124 0.000 2.449 19 A HA 0.628 4.948 4.320 -0.000 0.000 0.302 19 A C -0.795 176.696 177.584 -0.155 0.000 1.048 19 A CA -0.582 51.376 52.037 -0.132 0.000 0.708 19 A CB 1.338 20.242 19.000 -0.160 0.000 1.274 19 A HN 0.451 nan 8.150 nan 0.000 0.410 20 S N 1.610 117.231 115.700 -0.132 0.000 2.547 20 S HA 0.789 5.259 4.470 -0.000 0.000 0.281 20 S C -0.722 173.802 174.600 -0.127 0.000 1.118 20 S CA -0.547 57.569 58.200 -0.139 0.000 0.947 20 S CB 0.602 63.751 63.200 -0.087 0.000 1.053 20 S HN 1.327 nan 8.310 nan 0.000 0.482 21 I N 1.392 121.858 120.570 -0.174 0.000 2.969 21 I HA 0.872 5.042 4.170 -0.000 0.000 0.307 21 I C -0.719 175.405 176.117 0.013 0.000 1.149 21 I CA -0.738 60.511 61.300 -0.086 0.000 1.008 21 I CB 2.102 40.031 38.000 -0.117 0.000 1.232 21 I HN 0.644 nan 8.210 nan 0.000 0.435 22 S N 3.801 119.610 115.700 0.182 0.000 2.599 22 S HA 0.719 5.189 4.470 -0.000 0.000 0.294 22 S C -1.113 173.760 174.600 0.454 0.000 1.094 22 S CA -0.572 57.825 58.200 0.328 0.000 0.931 22 S CB 1.836 65.151 63.200 0.192 0.000 1.093 22 S HN 1.014 nan 8.310 nan 0.000 0.488 23 c N 3.249 122.147 118.600 0.497 0.000 2.397 23 c HA 0.714 5.284 4.570 -0.000 0.000 0.325 23 c C -1.193 173.060 174.090 0.271 0.000 1.201 23 c CA -0.478 56.033 56.329 0.303 0.000 1.377 23 c CB 0.210 42.746 42.510 0.043 0.000 2.038 23 c HN 0.957 nan 8.230 nan 0.000 0.457 24 K N 4.460 124.968 120.400 0.181 0.000 2.323 24 K HA 0.501 4.821 4.320 -0.000 0.000 0.259 24 K C -0.241 176.431 176.600 0.120 0.000 0.947 24 K CA -0.057 56.325 56.287 0.158 0.000 0.819 24 K CB 2.074 34.638 32.500 0.106 0.000 1.109 24 K HN 0.831 nan 8.250 nan 0.000 0.429 25 S N -0.006 115.778 115.700 0.141 0.000 2.578 25 S HA 0.125 4.595 4.470 -0.000 0.000 0.283 25 S C 1.117 175.746 174.600 0.048 0.000 1.195 25 S CA -0.696 57.553 58.200 0.081 0.000 1.050 25 S CB 1.571 64.827 63.200 0.094 0.000 1.012 25 S HN 0.599 nan 8.310 nan 0.000 0.511 26 S N 1.242 116.946 115.700 0.007 0.000 2.522 26 S HA 0.059 4.529 4.470 -0.000 0.000 0.227 26 S C 0.997 175.575 174.600 -0.038 0.000 0.986 26 S CA 0.557 58.748 58.200 -0.015 0.000 0.929 26 S CB -0.358 62.822 63.200 -0.032 0.000 0.769 26 S HN 0.646 nan 8.310 nan 0.000 0.529 27 S N 0.454 116.116 115.700 -0.064 0.000 2.733 27 S HA 0.308 4.778 4.470 -0.000 0.000 0.270 27 S C 0.516 175.093 174.600 -0.039 0.000 1.062 27 S CA -0.549 57.630 58.200 -0.035 0.000 1.256 27 S CB 0.026 63.218 63.200 -0.014 0.000 1.187 27 S HN 0.582 nan 8.310 nan 0.000 0.666 28 N N 0.968 119.631 118.700 -0.062 0.000 2.214 28 N HA 0.277 5.017 4.740 -0.000 0.000 0.214 28 N C 0.942 176.408 175.510 -0.075 0.000 1.132 28 N CA 0.398 53.415 53.050 -0.055 0.000 0.856 28 N CB 0.935 39.396 38.487 -0.044 0.000 1.020 28 N HN 0.405 nan 8.380 nan 0.000 0.509 29 G N 1.319 110.066 108.800 -0.089 0.000 2.176 29 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 29 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 29 G C -0.053 174.771 174.900 -0.128 0.000 0.979 29 G CA 0.015 45.065 45.100 -0.084 0.000 0.641 29 G HN 0.235 nan 8.290 nan 0.000 0.530 30 K N 0.557 120.824 120.400 -0.221 0.000 2.123 30 K HA 0.611 4.930 4.320 -0.000 0.000 0.259 30 K C -0.541 175.806 176.600 -0.421 0.000 0.960 30 K CA -0.317 55.769 56.287 -0.336 0.000 0.872 30 K CB 1.510 33.705 32.500 -0.509 0.000 1.079 30 K HN 0.040 nan 8.250 nan 0.000 0.440 31 T N 2.839 117.208 114.554 -0.309 0.000 2.842 31 T HA 0.293 4.643 4.350 -0.000 0.000 0.308 31 T C -0.755 173.834 174.700 -0.185 0.000 1.041 31 T CA -0.568 61.405 62.100 -0.211 0.000 0.964 31 T CB -0.040 68.828 68.868 -0.001 0.000 0.972 31 T HN 0.234 nan 8.240 nan 0.000 0.460 32 F N 4.521 124.412 119.950 -0.098 0.000 2.652 32 F HA 0.317 4.844 4.527 -0.000 0.000 0.352 32 F C 0.262 175.942 175.800 -0.200 0.000 1.259 32 F CA -1.062 56.876 58.000 -0.103 0.000 1.249 32 F CB -0.018 38.888 39.000 -0.156 0.000 1.628 32 F HN 0.226 nan 8.300 nan 0.000 0.654 33 L N 4.077 125.286 121.223 -0.024 0.000 2.372 33 L HA 0.533 4.873 4.340 -0.000 0.000 0.274 33 L C -1.326 175.508 176.870 -0.059 0.000 0.988 33 L CA -0.256 54.428 54.840 -0.260 0.000 0.833 33 L CB 1.091 42.702 42.059 -0.748 0.000 1.236 33 L HN 0.277 nan 8.230 nan 0.000 0.410 34 N N 3.992 122.720 118.700 0.046 0.000 2.404 34 N HA 0.551 5.291 4.740 -0.000 0.000 0.297 34 N C -1.548 173.938 175.510 -0.041 0.000 1.163 34 N CA -0.138 52.992 53.050 0.133 0.000 0.864 34 N CB 1.422 40.047 38.487 0.231 0.000 1.247 34 N HN 0.467 nan 8.380 nan 0.000 0.510 35 W N 0.647 122.053 121.300 0.177 0.000 2.736 35 W HA 0.630 5.289 4.660 -0.000 0.000 0.335 35 W C -0.875 175.737 176.519 0.154 0.000 1.059 35 W CA -0.555 56.905 57.345 0.192 0.000 1.226 35 W CB 1.099 30.671 29.460 0.186 0.000 1.416 35 W HN 0.125 nan 8.180 nan 0.000 0.505 36 L N 3.706 125.196 121.223 0.444 0.000 2.388 36 L HA 0.607 4.946 4.340 -0.000 0.000 0.264 36 L C -1.001 175.980 176.870 0.185 0.000 0.998 36 L CA -1.045 53.946 54.840 0.252 0.000 0.817 36 L CB 1.523 43.723 42.059 0.235 0.000 1.338 36 L HN 0.240 nan 8.230 nan 0.000 0.414 37 L N 1.767 122.972 121.223 -0.031 0.000 2.341 37 L HA 0.587 4.927 4.340 -0.000 0.000 0.278 37 L C -0.679 176.105 176.870 -0.143 0.000 1.005 37 L CA -0.066 54.595 54.840 -0.299 0.000 0.818 37 L CB 1.688 43.452 42.059 -0.491 0.000 1.259 37 L HN 0.724 nan 8.230 nan 0.000 0.418 38 Q N 4.817 124.553 119.800 -0.107 0.000 2.394 38 Q HA 0.453 4.793 4.340 -0.000 0.000 0.259 38 Q C -0.815 175.142 176.000 -0.071 0.000 1.021 38 Q CA -0.609 55.181 55.803 -0.022 0.000 0.805 38 Q CB 0.845 29.665 28.738 0.135 0.000 1.226 38 Q HN 0.680 nan 8.270 nan 0.000 0.476 39 R N 3.542 124.001 120.500 -0.070 0.000 2.615 39 R HA 0.316 4.656 4.340 -0.000 0.000 0.270 39 R C -2.321 173.965 176.300 -0.023 0.000 1.081 39 R CA -1.828 54.242 56.100 -0.051 0.000 1.154 39 R CB -0.134 30.140 30.300 -0.043 0.000 1.063 39 R HN 0.456 nan 8.270 nan 0.000 0.519 40 P HA -0.067 nan 4.420 nan 0.000 0.261 40 P C 0.536 177.832 177.300 -0.006 0.000 1.183 40 P CA 1.150 64.250 63.100 -0.000 0.000 0.761 40 P CB 0.414 32.114 31.700 0.001 0.000 0.785 41 G N 1.782 110.581 108.800 -0.002 0.000 2.189 41 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.267 41 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.267 41 G C 0.105 174.995 174.900 -0.017 0.000 0.975 41 G CA -0.022 45.073 45.100 -0.008 0.000 0.644 41 G HN 0.584 nan 8.290 nan 0.000 0.537 42 Q N -0.213 119.575 119.800 -0.020 0.000 2.333 42 Q HA 0.656 4.996 4.340 -0.000 0.000 0.266 42 Q C 0.399 176.378 176.000 -0.036 0.000 1.053 42 Q CA -0.197 55.588 55.803 -0.029 0.000 0.890 42 Q CB 1.625 30.343 28.738 -0.033 0.000 1.337 42 Q HN 0.579 nan 8.270 nan 0.000 0.474 43 S N 0.077 115.750 115.700 -0.046 0.000 2.610 43 S HA 0.459 4.929 4.470 -0.000 0.000 0.273 43 S C -2.468 172.095 174.600 -0.063 0.000 1.274 43 S CA -1.265 56.898 58.200 -0.062 0.000 1.023 43 S CB 0.575 63.735 63.200 -0.067 0.000 0.962 43 S HN 0.223 nan 8.310 nan 0.000 0.523 44 P HA 0.194 nan 4.420 nan 0.000 0.266 44 P C -0.667 176.596 177.300 -0.062 0.000 1.193 44 P CA 0.014 63.081 63.100 -0.055 0.000 0.770 44 P CB 0.282 31.923 31.700 -0.099 0.000 0.836 45 K N 1.680 122.049 120.400 -0.052 0.000 2.435 45 K HA 0.363 4.683 4.320 -0.000 0.000 0.251 45 K C -0.030 176.536 176.600 -0.057 0.000 0.954 45 K CA -1.076 55.171 56.287 -0.066 0.000 0.820 45 K CB 2.387 34.843 32.500 -0.072 0.000 1.292 45 K HN 0.444 nan 8.250 nan 0.000 0.436 46 R N 1.854 122.314 120.500 -0.067 0.000 2.679 46 R HA 0.161 4.501 4.340 -0.000 0.000 0.268 46 R C 0.017 176.291 176.300 -0.043 0.000 1.044 46 R CA -0.043 56.030 56.100 -0.046 0.000 1.105 46 R CB 0.268 30.520 30.300 -0.081 0.000 0.989 46 R HN 0.596 nan 8.270 nan 0.000 0.447 47 L N 0.895 122.130 121.223 0.020 0.000 2.769 47 L HA 0.391 4.731 4.340 -0.000 0.000 0.175 47 L C 0.147 177.101 176.870 0.141 0.000 1.099 47 L CA -0.301 54.526 54.840 -0.020 0.000 0.876 47 L CB 0.332 42.334 42.059 -0.094 0.000 1.498 47 L HN 0.541 nan 8.230 nan 0.000 0.499 48 I N 0.070 120.805 120.570 0.274 0.000 2.569 48 I HA 0.382 4.552 4.170 -0.000 0.000 0.296 48 I C -1.058 175.311 176.117 0.421 0.000 1.028 48 I CA -0.628 60.892 61.300 0.365 0.000 1.082 48 I CB 1.779 40.058 38.000 0.465 0.000 1.264 48 I HN 0.074 nan 8.210 nan 0.000 0.429 49 Y N 2.660 123.053 120.300 0.156 0.000 2.677 49 Y HA 0.668 5.218 4.550 -0.000 0.000 0.334 49 Y C 0.269 176.251 175.900 0.137 0.000 1.154 49 Y CA -2.062 56.120 58.100 0.136 0.000 1.070 49 Y CB 0.793 39.315 38.460 0.103 0.000 1.294 49 Y HN 0.415 nan 8.280 nan 0.000 0.475 50 L N 1.648 122.912 121.223 0.068 0.000 3.839 50 L HA -0.329 4.011 4.340 -0.000 0.000 0.416 50 L C 1.289 178.139 176.870 -0.033 0.000 1.195 50 L CA 1.262 56.069 54.840 -0.054 0.000 0.946 50 L CB -1.623 40.271 42.059 -0.275 0.000 1.891 50 L HN 1.531 nan 8.230 nan 0.000 0.963 51 G N -1.063 107.756 108.800 0.033 0.000 2.609 51 G HA2 -0.461 3.499 3.960 -0.000 0.000 0.235 51 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.235 51 G C 0.634 175.661 174.900 0.211 0.000 1.177 51 G CA 1.204 46.376 45.100 0.119 0.000 0.707 51 G HN 0.818 nan 8.290 nan 0.000 0.513 52 T N -2.531 112.085 114.554 0.103 0.000 3.087 52 T HA 0.546 4.896 4.350 -0.000 0.000 0.283 52 T C 0.297 175.020 174.700 0.038 0.000 0.956 52 T CA 0.785 62.947 62.100 0.103 0.000 0.894 52 T CB 0.893 69.807 68.868 0.077 0.000 1.160 52 T HN 0.555 nan 8.240 nan 0.000 0.532 53 K N 1.367 121.734 120.400 -0.054 0.000 2.138 53 K HA 0.597 4.917 4.320 -0.000 0.000 0.263 53 K C -0.914 175.724 176.600 0.063 0.000 0.965 53 K CA -1.089 55.126 56.287 -0.120 0.000 0.868 53 K CB 1.203 33.391 32.500 -0.519 0.000 1.083 53 K HN 0.077 nan 8.250 nan 0.000 0.443 54 L N 4.009 125.313 121.223 0.134 0.000 2.418 54 L HA 0.109 4.449 4.340 -0.000 0.000 0.274 54 L C -0.050 177.026 176.870 0.343 0.000 1.135 54 L CA 0.479 55.448 54.840 0.216 0.000 0.870 54 L CB 0.415 42.572 42.059 0.163 0.000 1.154 54 L HN 0.645 nan 8.230 nan 0.000 0.462 55 D N 2.018 122.622 120.400 0.341 0.000 2.371 55 D HA -0.005 4.634 4.640 -0.000 0.000 0.242 55 D C -0.357 175.993 176.300 0.082 0.000 1.218 55 D CA -0.010 54.115 54.000 0.208 0.000 0.945 55 D CB 1.310 42.140 40.800 0.051 0.000 1.137 55 D HN 0.580 nan 8.370 nan 0.000 0.464 56 S N -0.284 115.398 115.700 -0.031 0.000 2.515 56 S HA 0.329 4.799 4.470 -0.000 0.000 0.285 56 S C 1.121 175.720 174.600 -0.002 0.000 1.265 56 S CA 0.756 58.948 58.200 -0.013 0.000 1.079 56 S CB -0.248 62.914 63.200 -0.064 0.000 0.877 56 S HN 0.644 nan 8.310 nan 0.000 0.493 57 G N 3.113 111.928 108.800 0.024 0.000 2.176 57 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 57 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 57 G C 0.135 175.060 174.900 0.041 0.000 0.979 57 G CA 0.083 45.197 45.100 0.024 0.000 0.641 57 G HN 1.036 nan 8.290 nan 0.000 0.530 58 V N 2.396 122.344 119.914 0.056 0.000 2.614 58 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 58 V C -1.101 175.083 176.094 0.149 0.000 1.049 58 V CA -1.157 61.190 62.300 0.077 0.000 1.038 58 V CB 0.976 32.834 31.823 0.058 0.000 0.980 58 V HN 0.171 nan 8.190 nan 0.000 0.481 59 P HA 0.036 nan 4.420 nan 0.000 0.265 59 P C -0.025 177.427 177.300 0.254 0.000 1.187 59 P CA -0.036 63.196 63.100 0.220 0.000 0.766 59 P CB 0.307 32.161 31.700 0.256 0.000 0.820 60 D N 1.464 121.946 120.400 0.137 0.000 2.323 60 D HA -0.049 4.591 4.640 -0.000 0.000 0.239 60 D C 0.953 177.280 176.300 0.044 0.000 1.129 60 D CA 0.304 54.370 54.000 0.110 0.000 0.865 60 D CB -0.410 40.431 40.800 0.069 0.000 0.913 60 D HN 0.278 nan 8.370 nan 0.000 0.517 61 R N -0.574 119.911 120.500 -0.025 0.000 2.276 61 R HA 0.120 4.460 4.340 -0.000 0.000 0.203 61 R C -0.151 175.928 176.300 -0.368 0.000 1.017 61 R CA 0.246 56.208 56.100 -0.231 0.000 1.010 61 R CB -0.049 30.026 30.300 -0.375 0.000 0.900 61 R HN 0.191 nan 8.270 nan 0.000 0.469 62 F N -0.046 119.904 119.950 0.001 0.000 2.404 62 F HA 0.264 4.791 4.527 -0.000 0.000 0.339 62 F C 0.448 176.239 175.800 -0.015 0.000 1.105 62 F CA -0.326 57.663 58.000 -0.018 0.000 1.087 62 F CB 1.862 40.875 39.000 0.021 0.000 1.143 62 F HN -0.322 nan 8.300 nan 0.000 0.491 63 T N 2.120 116.733 114.554 0.098 0.000 2.840 63 T HA 0.561 4.911 4.350 -0.000 0.000 0.287 63 T C -0.062 174.653 174.700 0.026 0.000 0.991 63 T CA -0.839 61.292 62.100 0.053 0.000 0.964 63 T CB 1.379 70.248 68.868 0.002 0.000 0.954 63 T HN 0.830 nan 8.240 nan 0.000 0.438 64 G N 2.065 110.921 108.800 0.092 0.000 2.343 64 G HA2 0.620 4.580 3.960 -0.000 0.000 0.319 64 G HA3 0.620 4.580 3.960 -0.000 0.000 0.319 64 G C -0.350 174.658 174.900 0.180 0.000 1.126 64 G CA -0.544 44.650 45.100 0.156 0.000 0.889 64 G HN 0.792 nan 8.290 nan 0.000 0.457 65 S N 0.392 116.218 115.700 0.210 0.000 2.697 65 S HA 0.977 5.447 4.470 -0.000 0.000 0.289 65 S C 0.090 174.821 174.600 0.218 0.000 1.149 65 S CA -0.232 58.070 58.200 0.171 0.000 0.850 65 S CB 1.887 65.135 63.200 0.081 0.000 1.151 65 S HN 2.417 nan 8.310 nan 0.000 0.491 66 G N -0.030 108.816 108.800 0.077 0.000 2.462 66 G HA2 0.442 4.402 3.960 -0.000 0.000 0.685 66 G HA3 0.442 4.402 3.960 -0.000 0.000 0.685 66 G C -0.590 174.159 174.900 -0.251 0.000 1.295 66 G CA -0.108 44.908 45.100 -0.141 0.000 0.941 66 G HN 2.266 nan 8.290 nan 0.000 0.554 67 S N -1.769 113.572 115.700 -0.599 0.000 2.636 67 S HA 0.946 5.416 4.470 -0.000 0.000 0.266 67 S C 1.178 175.502 174.600 -0.460 0.000 1.147 67 S CA 0.672 58.645 58.200 -0.378 0.000 0.815 67 S CB 1.137 64.274 63.200 -0.105 0.000 1.119 67 S HN 3.052 nan 8.310 nan 0.000 0.470 68 G N 1.386 110.114 108.800 -0.120 0.000 2.846 68 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.317 68 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.317 68 G C 0.893 175.800 174.900 0.012 0.000 1.210 68 G CA 1.840 46.910 45.100 -0.050 0.000 0.972 68 G HN 2.281 nan 8.290 nan 0.000 0.567 69 T N -2.676 111.824 114.554 -0.091 0.000 3.004 69 T HA 0.430 4.779 4.350 -0.000 0.000 0.266 69 T C -0.089 174.595 174.700 -0.027 0.000 0.986 69 T CA 1.011 63.145 62.100 0.057 0.000 0.902 69 T CB 0.753 69.650 68.868 0.047 0.000 1.118 69 T HN 0.403 nan 8.240 nan 0.000 0.522 70 D N 1.220 121.409 120.400 -0.351 0.000 2.381 70 D HA 0.591 5.231 4.640 -0.000 0.000 0.235 70 D C -1.251 174.800 176.300 -0.416 0.000 1.068 70 D CA -0.302 53.570 54.000 -0.214 0.000 0.832 70 D CB 1.067 41.785 40.800 -0.136 0.000 1.101 70 D HN 0.248 nan 8.370 nan 0.000 0.515 71 F N 0.233 120.278 119.950 0.158 0.000 2.577 71 F HA 0.512 5.039 4.527 -0.000 0.000 0.318 71 F C 0.553 176.577 175.800 0.374 0.000 1.065 71 F CA -0.596 57.558 58.000 0.256 0.000 0.929 71 F CB 2.339 41.501 39.000 0.271 0.000 1.237 71 F HN -0.106 nan 8.300 nan 0.000 0.468 72 T N 2.952 117.809 114.554 0.505 0.000 2.916 72 T HA 0.503 4.853 4.350 -0.000 0.000 0.298 72 T C -1.617 173.079 174.700 -0.007 0.000 1.031 72 T CA -0.479 61.772 62.100 0.252 0.000 0.993 72 T CB 1.771 70.700 68.868 0.101 0.000 1.045 72 T HN 0.429 nan 8.240 nan 0.000 0.454 73 L N 3.191 124.100 121.223 -0.524 0.000 2.282 73 L HA 0.735 5.075 4.340 -0.000 0.000 0.288 73 L C -0.643 175.976 176.870 -0.418 0.000 1.033 73 L CA -0.226 54.119 54.840 -0.826 0.000 0.807 73 L CB 0.797 41.816 42.059 -1.732 0.000 1.209 73 L HN 0.449 nan 8.230 nan 0.000 0.423 74 K N 5.251 125.500 120.400 -0.252 0.000 2.324 74 K HA 0.637 4.957 4.320 -0.000 0.000 0.253 74 K C -1.248 175.235 176.600 -0.195 0.000 0.932 74 K CA -0.240 55.933 56.287 -0.190 0.000 0.799 74 K CB 1.727 34.155 32.500 -0.120 0.000 1.154 74 K HN 0.561 nan 8.250 nan 0.000 0.425 75 I N 2.812 123.236 120.570 -0.243 0.000 2.339 75 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 75 I C 1.273 177.238 176.117 -0.253 0.000 0.994 75 I CA -0.438 60.653 61.300 -0.349 0.000 1.191 75 I CB 1.800 39.559 38.000 -0.403 0.000 1.343 75 I HN 0.771 nan 8.210 nan 0.000 0.458 76 S N 6.352 121.906 115.700 -0.242 0.000 2.348 76 S HA -0.054 4.415 4.470 -0.000 0.000 0.221 76 S C 0.811 175.327 174.600 -0.141 0.000 1.033 76 S CA 0.613 58.718 58.200 -0.158 0.000 1.010 76 S CB -0.097 63.023 63.200 -0.133 0.000 0.891 76 S HN 0.732 nan 8.310 nan 0.000 0.442 77 R N 0.600 121.002 120.500 -0.163 0.000 2.502 77 R HA 0.609 4.949 4.340 -0.000 0.000 0.298 77 R C -1.792 174.421 176.300 -0.144 0.000 1.018 77 R CA -0.573 55.451 56.100 -0.127 0.000 0.899 77 R CB 1.888 32.132 30.300 -0.093 0.000 1.181 77 R HN 0.046 nan 8.270 nan 0.000 0.444 78 V N 3.172 123.016 119.914 -0.118 0.000 2.585 78 V HA 0.018 4.138 4.120 -0.000 0.000 0.296 78 V C 0.519 176.578 176.094 -0.058 0.000 1.035 78 V CA 0.461 62.707 62.300 -0.091 0.000 1.084 78 V CB 0.657 32.444 31.823 -0.060 0.000 0.953 78 V HN 0.709 nan 8.190 nan 0.000 0.483 79 E N 2.724 122.902 120.200 -0.036 0.000 2.235 79 E HA 0.587 4.937 4.350 -0.000 0.000 0.265 79 E C 0.869 177.472 176.600 0.005 0.000 0.940 79 E CA -0.308 56.083 56.400 -0.015 0.000 0.819 79 E CB 1.700 31.395 29.700 -0.007 0.000 1.206 79 E HN 0.638 nan 8.360 nan 0.000 0.409 80 A N 1.501 124.316 122.820 -0.008 0.000 1.972 80 A HA -0.184 4.135 4.320 -0.000 0.000 0.219 80 A C 1.520 179.110 177.584 0.010 0.000 1.169 80 A CA 1.385 53.415 52.037 -0.012 0.000 0.635 80 A CB -0.378 18.599 19.000 -0.039 0.000 0.810 80 A HN 0.671 nan 8.150 nan 0.000 0.446 81 E N 0.045 120.260 120.200 0.024 0.000 2.516 81 E HA -0.101 4.249 4.350 -0.000 0.000 0.199 81 E C 0.310 176.963 176.600 0.087 0.000 1.069 81 E CA 0.480 56.904 56.400 0.039 0.000 0.876 81 E CB -0.053 29.669 29.700 0.037 0.000 0.843 81 E HN 0.515 nan 8.360 nan 0.000 0.530 82 D N 0.734 121.212 120.400 0.130 0.000 2.349 82 D HA -0.004 4.636 4.640 -0.000 0.000 0.224 82 D C 0.631 177.077 176.300 0.244 0.000 1.029 82 D CA 0.162 54.312 54.000 0.250 0.000 0.879 82 D CB -0.094 40.870 40.800 0.273 0.000 0.906 82 D HN 0.165 nan 8.370 nan 0.000 0.528 83 L N -0.884 120.418 121.223 0.131 0.000 2.461 83 L HA 0.557 4.897 4.340 -0.000 0.000 0.272 83 L C 0.717 177.622 176.870 0.057 0.000 1.197 83 L CA 0.262 55.171 54.840 0.115 0.000 0.836 83 L CB 0.690 42.780 42.059 0.053 0.000 1.105 83 L HN 0.048 nan 8.230 nan 0.000 0.477 84 G N 1.198 110.032 108.800 0.057 0.000 2.339 84 G HA2 0.297 4.257 3.960 -0.000 0.000 0.275 84 G HA3 0.297 4.257 3.960 -0.000 0.000 0.275 84 G C -1.628 173.242 174.900 -0.051 0.000 1.323 84 G CA -0.426 44.651 45.100 -0.037 0.000 0.927 84 G HN 0.753 nan 8.290 nan 0.000 0.486 85 V N 0.802 120.627 119.914 -0.148 0.000 2.417 85 V HA 0.582 4.702 4.120 -0.000 0.000 0.291 85 V C -0.915 174.959 176.094 -0.368 0.000 1.024 85 V CA -0.608 61.573 62.300 -0.198 0.000 0.861 85 V CB 1.023 32.705 31.823 -0.236 0.000 0.985 85 V HN 0.567 nan 8.190 nan 0.000 0.436 86 Y N 4.204 124.408 120.300 -0.161 0.000 2.320 86 Y HA 0.608 5.158 4.550 -0.000 0.000 0.334 86 Y C -0.306 175.566 175.900 -0.046 0.000 1.055 86 Y CA -0.280 57.831 58.100 0.018 0.000 1.143 86 Y CB 1.156 39.696 38.460 0.132 0.000 1.193 86 Y HN 0.531 nan 8.280 nan 0.000 0.477 87 Y N 1.471 122.021 120.300 0.417 0.000 2.485 87 Y HA 0.554 5.104 4.550 -0.000 0.000 0.345 87 Y C 0.080 176.152 175.900 0.287 0.000 0.998 87 Y CA -1.416 56.888 58.100 0.340 0.000 1.059 87 Y CB 1.337 39.963 38.460 0.277 0.000 1.234 87 Y HN 0.699 nan 8.280 nan 0.000 0.461 88 c N -0.331 118.377 118.600 0.180 0.000 2.349 88 c HA 0.796 5.366 4.570 -0.000 0.000 0.361 88 c C -0.937 173.174 174.090 0.034 0.000 1.189 88 c CA -1.119 55.026 56.329 -0.306 0.000 2.155 88 c CB 0.712 42.708 42.510 -0.857 0.000 2.336 88 c HN 0.985 nan 8.230 nan 0.000 0.540 89 W N 2.349 123.449 121.300 -0.334 0.000 3.274 89 W HA 0.577 5.237 4.660 -0.000 0.000 0.327 89 W C -1.422 174.872 176.519 -0.375 0.000 1.172 89 W CA -0.354 56.743 57.345 -0.412 0.000 1.217 89 W CB 1.466 30.626 29.460 -0.499 0.000 1.376 89 W HN 0.944 nan 8.180 nan 0.000 0.507 90 Q N 3.418 122.546 119.800 -1.121 0.000 2.337 90 Q HA 0.742 5.082 4.340 -0.000 0.000 0.266 90 Q C -0.094 174.902 176.000 -1.673 0.000 1.023 90 Q CA -0.569 54.617 55.803 -1.029 0.000 0.829 90 Q CB 2.138 30.572 28.738 -0.508 0.000 1.306 90 Q HN 0.662 nan 8.270 nan 0.000 0.449 91 G N 1.065 109.045 108.800 -1.367 0.000 3.651 91 G HA2 0.105 4.065 3.960 -0.000 0.000 0.279 91 G HA3 0.105 4.065 3.960 -0.000 0.000 0.279 91 G C 0.244 174.924 174.900 -0.368 0.000 1.024 91 G CA 0.029 44.384 45.100 -1.241 0.000 0.813 91 G HN 0.649 nan 8.290 nan 0.000 0.518 92 T N 0.179 114.670 114.554 -0.106 0.000 2.976 92 T HA 0.104 4.454 4.350 -0.000 0.000 0.257 92 T C 0.453 175.054 174.700 -0.165 0.000 1.051 92 T CA 0.576 62.660 62.100 -0.027 0.000 1.141 92 T CB 0.004 68.760 68.868 -0.187 0.000 0.881 92 T HN 0.280 nan 8.240 nan 0.000 0.461 93 H N -0.108 119.042 119.070 0.134 0.000 2.505 93 H HA 0.325 4.881 4.556 -0.000 0.000 0.338 93 H C -1.056 174.333 175.328 0.102 0.000 1.057 93 H CA -1.189 54.934 56.048 0.125 0.000 1.202 93 H CB 1.149 30.931 29.762 0.033 0.000 1.466 93 H HN 0.167 nan 8.280 nan 0.000 0.499 94 F N 6.134 126.087 119.950 0.005 0.000 2.471 94 F HA 0.239 4.766 4.527 -0.000 0.000 0.353 94 F C -1.831 173.858 175.800 -0.186 0.000 1.113 94 F CA -1.327 56.495 58.000 -0.296 0.000 1.262 94 F CB 0.747 39.606 39.000 -0.235 0.000 1.146 94 F HN 0.337 nan 8.300 nan 0.000 0.578 95 P HA 0.126 nan 4.420 nan 0.000 0.278 95 P C -1.549 175.366 177.300 -0.642 0.000 1.238 95 P CA -0.213 62.159 63.100 -1.212 0.000 0.794 95 P CB 0.562 31.632 31.700 -1.049 0.000 0.955 96 Y N 0.465 120.623 120.300 -0.236 0.000 2.497 96 Y HA 0.348 4.898 4.550 -0.000 0.000 0.334 96 Y C 1.510 177.221 175.900 -0.314 0.000 1.199 96 Y CA 0.037 57.937 58.100 -0.334 0.000 1.425 96 Y CB -0.163 38.159 38.460 -0.229 0.000 1.291 96 Y HN 0.354 nan 8.280 nan 0.000 0.562 97 T N -0.216 114.131 114.554 -0.345 0.000 2.903 97 T HA 0.753 5.103 4.350 -0.000 0.000 0.299 97 T C -1.103 173.401 174.700 -0.327 0.000 1.093 97 T CA -0.999 60.981 62.100 -0.199 0.000 1.002 97 T CB 1.261 70.061 68.868 -0.113 0.000 1.127 97 T HN 0.231 nan 8.240 nan 0.000 0.488 98 F N 0.547 120.530 119.950 0.056 0.000 2.458 98 F HA 0.686 5.213 4.527 -0.000 0.000 0.330 98 F C 1.301 177.160 175.800 0.097 0.000 1.082 98 F CA -0.551 57.521 58.000 0.121 0.000 0.995 98 F CB 1.517 40.592 39.000 0.126 0.000 1.170 98 F HN 1.011 nan 8.300 nan 0.000 0.478 99 G N 0.263 109.253 108.800 0.317 0.000 2.667 99 G HA2 0.358 4.317 3.960 -0.000 0.000 0.250 99 G HA3 0.358 4.317 3.960 -0.000 0.000 0.250 99 G C 0.944 176.054 174.900 0.350 0.000 1.212 99 G CA -0.235 45.017 45.100 0.253 0.000 0.874 99 G HN 0.953 nan 8.290 nan 0.000 0.561 100 G N -1.184 107.762 108.800 0.245 0.000 2.920 100 G HA2 0.494 4.454 3.960 -0.000 0.000 0.208 100 G HA3 0.494 4.454 3.960 -0.000 0.000 0.208 100 G C 0.960 175.987 174.900 0.211 0.000 1.159 100 G CA 0.880 46.120 45.100 0.234 0.000 0.784 100 G HN 1.943 nan 8.290 nan 0.000 0.535 101 G N -1.638 107.244 108.800 0.138 0.000 2.692 101 G HA2 0.126 4.086 3.960 -0.000 0.000 0.686 101 G HA3 0.126 4.086 3.960 -0.000 0.000 0.686 101 G C -0.602 174.271 174.900 -0.046 0.000 1.243 101 G CA -0.372 44.605 45.100 -0.206 0.000 0.782 101 G HN 0.584 nan 8.290 nan 0.000 0.625 102 T N 1.876 116.411 114.554 -0.031 0.000 2.840 102 T HA 0.517 4.867 4.350 -0.000 0.000 0.287 102 T C 0.137 174.892 174.700 0.092 0.000 0.991 102 T CA -0.588 61.555 62.100 0.072 0.000 0.964 102 T CB 1.527 70.477 68.868 0.138 0.000 0.954 102 T HN 0.709 nan 8.240 nan 0.000 0.438 103 K N 3.744 124.192 120.400 0.079 0.000 2.248 103 K HA 0.462 4.782 4.320 -0.000 0.000 0.281 103 K C -0.802 175.884 176.600 0.143 0.000 1.054 103 K CA -0.761 55.589 56.287 0.104 0.000 0.903 103 K CB 0.632 33.178 32.500 0.077 0.000 1.077 103 K HN 0.366 nan 8.250 nan 0.000 0.474 104 L N 4.761 126.109 121.223 0.207 0.000 2.264 104 L HA 0.284 4.624 4.340 -0.000 0.000 0.289 104 L C -0.960 176.007 176.870 0.160 0.000 1.044 104 L CA 0.310 55.265 54.840 0.191 0.000 0.807 104 L CB 0.999 43.232 42.059 0.290 0.000 1.192 104 L HN 0.651 nan 8.230 nan 0.000 0.425 105 E N 5.718 126.002 120.200 0.140 0.000 2.227 105 E HA 0.440 4.790 4.350 -0.000 0.000 0.268 105 E C -1.033 175.644 176.600 0.129 0.000 0.907 105 E CA -0.973 55.524 56.400 0.161 0.000 0.786 105 E CB 2.329 32.158 29.700 0.217 0.000 1.191 105 E HN 0.375 nan 8.360 nan 0.000 0.411 106 I N 2.325 122.957 120.570 0.103 0.000 2.315 106 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 106 I C 0.367 176.504 176.117 0.034 0.000 1.006 106 I CA -0.434 60.885 61.300 0.033 0.000 1.265 106 I CB 0.775 38.751 38.000 -0.039 0.000 1.387 106 I HN 0.372 nan 8.210 nan 0.000 0.475 107 K N 7.172 127.589 120.400 0.028 0.000 2.249 107 K HA 0.438 4.758 4.320 -0.000 0.000 0.280 107 K C -0.055 176.431 176.600 -0.191 0.000 1.033 107 K CA -0.335 55.971 56.287 0.032 0.000 0.946 107 K CB 1.236 33.787 32.500 0.085 0.000 1.005 107 K HN 0.706 nan 8.250 nan 0.000 0.469 108 R N 0.733 120.944 120.500 -0.482 0.000 2.810 108 R HA 0.578 4.918 4.340 -0.000 0.000 0.266 108 R C -1.378 174.745 176.300 -0.294 0.000 1.061 108 R CA -1.050 54.774 56.100 -0.461 0.000 0.943 108 R CB 0.629 30.558 30.300 -0.619 0.000 1.237 108 R HN 0.444 nan 8.270 nan 0.000 0.459 109 A N 1.206 123.943 122.820 -0.139 0.000 2.462 109 A HA 0.203 4.523 4.320 -0.000 0.000 0.243 109 A C -0.612 177.060 177.584 0.147 0.000 1.076 109 A CA -0.112 51.936 52.037 0.019 0.000 0.773 109 A CB -0.223 18.787 19.000 0.016 0.000 1.010 109 A HN 0.656 nan 8.150 nan 0.000 0.493 110 D N 0.343 120.897 120.400 0.257 0.000 2.443 110 D HA 0.414 5.054 4.640 -0.000 0.000 0.234 110 D C 0.176 176.649 176.300 0.289 0.000 1.172 110 D CA 1.836 56.047 54.000 0.352 0.000 0.878 110 D CB 0.602 41.535 40.800 0.222 0.000 1.204 110 D HN 0.837 nan 8.370 nan 0.000 0.453 111 A N 0.705 123.762 122.820 0.394 0.000 2.465 111 A HA 0.664 4.984 4.320 -0.000 0.000 0.292 111 A C -0.631 177.155 177.584 0.337 0.000 1.041 111 A CA -0.590 51.623 52.037 0.293 0.000 0.718 111 A CB 1.274 20.405 19.000 0.219 0.000 1.266 111 A HN 0.565 nan 8.150 nan 0.000 0.403 112 A N 3.673 126.636 122.820 0.238 0.000 2.407 112 A HA 0.729 5.049 4.320 -0.000 0.000 0.248 112 A C -2.269 175.378 177.584 0.105 0.000 1.082 112 A CA -1.217 50.926 52.037 0.177 0.000 0.785 112 A CB -0.407 18.678 19.000 0.141 0.000 1.020 112 A HN 0.570 nan 8.150 nan 0.000 0.489 113 P HA 0.172 nan 4.420 nan 0.000 0.271 113 P C -0.378 176.973 177.300 0.084 0.000 1.218 113 P CA 0.075 63.234 63.100 0.098 0.000 0.780 113 P CB 0.394 32.068 31.700 -0.042 0.000 0.901 114 T N 1.988 116.610 114.554 0.113 0.000 2.723 114 T HA 0.279 4.629 4.350 -0.000 0.000 0.297 114 T C 0.159 174.922 174.700 0.105 0.000 0.925 114 T CA -0.213 61.941 62.100 0.090 0.000 1.030 114 T CB -0.007 68.911 68.868 0.085 0.000 0.905 114 T HN 0.064 nan 8.240 nan 0.000 0.502 115 V N 3.686 123.641 119.914 0.068 0.000 2.427 115 V HA 0.587 4.707 4.120 -0.000 0.000 0.286 115 V C 0.153 176.284 176.094 0.062 0.000 1.034 115 V CA -0.629 61.708 62.300 0.062 0.000 0.893 115 V CB 1.770 33.589 31.823 -0.007 0.000 0.982 115 V HN 0.885 nan 8.190 nan 0.000 0.452 116 S N 4.692 120.458 115.700 0.110 0.000 2.571 116 S HA 0.675 5.145 4.470 -0.000 0.000 0.284 116 S C -0.718 173.836 174.600 -0.076 0.000 1.128 116 S CA -0.380 57.840 58.200 0.034 0.000 0.970 116 S CB 1.797 65.151 63.200 0.256 0.000 1.039 116 S HN 0.679 nan 8.310 nan 0.000 0.485 117 I N 2.801 123.182 120.570 -0.314 0.000 2.603 117 I HA 0.682 4.852 4.170 -0.000 0.000 0.300 117 I C -1.896 173.902 176.117 -0.532 0.000 1.017 117 I CA -1.087 60.109 61.300 -0.174 0.000 1.098 117 I CB 1.087 39.140 38.000 0.088 0.000 1.279 117 I HN 0.570 nan 8.210 nan 0.000 0.437 118 F N 6.621 126.598 119.950 0.045 0.000 2.536 118 F HA 0.521 5.048 4.527 -0.000 0.000 0.322 118 F C -2.327 173.332 175.800 -0.236 0.000 1.144 118 F CA -2.044 55.888 58.000 -0.112 0.000 0.924 118 F CB 1.387 40.360 39.000 -0.044 0.000 1.181 118 F HN 0.246 nan 8.300 nan 0.000 0.438 119 P HA 0.200 nan 4.420 nan 0.000 0.273 119 P C -2.585 174.583 177.300 -0.219 0.000 1.250 119 P CA -1.167 61.626 63.100 -0.511 0.000 0.793 119 P CB -0.010 31.250 31.700 -0.732 0.000 1.011 120 P HA 0.035 nan 4.420 nan 0.000 0.268 120 P C -0.170 177.022 177.300 -0.179 0.000 1.205 120 P CA 0.104 63.025 63.100 -0.298 0.000 0.771 120 P CB 0.070 31.435 31.700 -0.558 0.000 0.858 121 S N 1.101 116.728 115.700 -0.122 0.000 2.576 121 S HA 0.085 4.555 4.470 -0.000 0.000 0.276 121 S C 1.327 175.891 174.600 -0.060 0.000 1.339 121 S CA -0.207 57.950 58.200 -0.072 0.000 1.039 121 S CB 0.304 63.470 63.200 -0.056 0.000 0.902 121 S HN 0.334 nan 8.310 nan 0.000 0.516 122 S N 2.115 117.797 115.700 -0.030 0.000 2.380 122 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 122 S C 1.732 176.322 174.600 -0.018 0.000 1.043 122 S CA 2.145 60.337 58.200 -0.012 0.000 1.038 122 S CB -0.659 62.541 63.200 -0.001 0.000 0.872 122 S HN 0.883 nan 8.310 nan 0.000 0.456 123 E N 0.983 121.169 120.200 -0.024 0.000 2.072 123 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 123 E C 2.187 178.768 176.600 -0.031 0.000 0.985 123 E CA 0.974 57.361 56.400 -0.023 0.000 0.801 123 E CB -0.228 29.458 29.700 -0.023 0.000 0.750 123 E HN 0.562 nan 8.360 nan 0.000 0.452 124 Q N 0.424 120.195 119.800 -0.048 0.000 2.124 124 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 124 Q C 2.096 178.063 176.000 -0.055 0.000 0.977 124 Q CA 0.984 56.752 55.803 -0.059 0.000 0.850 124 Q CB -0.057 28.628 28.738 -0.087 0.000 0.901 124 Q HN 0.314 nan 8.270 nan 0.000 0.429 125 L N 0.576 121.766 121.223 -0.055 0.000 2.079 125 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 125 L C 2.694 179.562 176.870 -0.004 0.000 1.081 125 L CA 1.710 56.534 54.840 -0.028 0.000 0.752 125 L CB -0.839 41.218 42.059 -0.003 0.000 0.896 125 L HN 0.456 nan 8.230 nan 0.000 0.433 126 T N -3.773 110.778 114.554 -0.005 0.000 2.977 126 T HA -0.146 4.204 4.350 -0.000 0.000 0.271 126 T C 1.929 176.627 174.700 -0.003 0.000 1.105 126 T CA 1.162 63.262 62.100 0.000 0.000 1.116 126 T CB -0.337 68.531 68.868 -0.001 0.000 0.878 126 T HN 0.442 nan 8.240 nan 0.000 0.509 127 S N 0.644 116.337 115.700 -0.012 0.000 2.470 127 S HA 0.339 4.809 4.470 -0.000 0.000 0.225 127 S C 2.044 176.639 174.600 -0.009 0.000 1.006 127 S CA 0.715 58.907 58.200 -0.014 0.000 0.934 127 S CB -0.897 62.289 63.200 -0.023 0.000 0.778 127 S HN 1.392 nan 8.310 nan 0.000 0.517 128 G N 0.054 108.851 108.800 -0.005 0.000 2.143 128 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.249 128 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.249 128 G C 0.305 175.201 174.900 -0.006 0.000 0.981 128 G CA 0.004 45.106 45.100 0.004 0.000 0.665 128 G HN 1.180 nan 8.290 nan 0.000 0.528 129 G N -1.166 107.618 108.800 -0.028 0.000 2.511 129 G HA2 0.921 4.881 3.960 -0.000 0.000 0.318 129 G HA3 0.921 4.881 3.960 -0.000 0.000 0.318 129 G C -0.451 174.398 174.900 -0.085 0.000 1.210 129 G CA -0.139 44.934 45.100 -0.044 0.000 0.969 129 G HN 1.677 nan 8.290 nan 0.000 0.484 130 A N 0.457 123.205 122.820 -0.119 0.000 2.476 130 A HA 0.706 5.026 4.320 -0.000 0.000 0.280 130 A C -0.371 177.061 177.584 -0.253 0.000 1.081 130 A CA -0.468 51.424 52.037 -0.242 0.000 0.753 130 A CB 1.265 20.068 19.000 -0.327 0.000 1.248 130 A HN 0.752 nan 8.150 nan 0.000 0.424 131 S N 1.002 116.554 115.700 -0.247 0.000 2.451 131 S HA 0.591 5.060 4.470 -0.000 0.000 0.301 131 S C -0.140 174.324 174.600 -0.227 0.000 1.116 131 S CA -0.532 57.539 58.200 -0.216 0.000 1.093 131 S CB 1.495 64.605 63.200 -0.150 0.000 1.017 131 S HN 0.668 nan 8.310 nan 0.000 0.482 132 V N 3.811 123.585 119.914 -0.233 0.000 2.370 132 V HA 0.477 4.597 4.120 -0.000 0.000 0.279 132 V C -0.204 175.900 176.094 0.017 0.000 1.029 132 V CA -0.633 61.611 62.300 -0.094 0.000 0.870 132 V CB 1.223 32.982 31.823 -0.107 0.000 0.984 132 V HN 0.659 nan 8.190 nan 0.000 0.451 133 V N 3.867 123.901 119.914 0.200 0.000 2.555 133 V HA 0.505 4.624 4.120 -0.000 0.000 0.302 133 V C -0.291 175.969 176.094 0.277 0.000 1.038 133 V CA -0.482 61.905 62.300 0.145 0.000 0.887 133 V CB 1.924 33.663 31.823 -0.140 0.000 0.991 133 V HN 1.011 nan 8.190 nan 0.000 0.434 134 c N 5.875 124.564 118.600 0.148 0.000 2.431 134 c HA 0.751 5.321 4.570 -0.000 0.000 0.321 134 c C -0.860 173.157 174.090 -0.122 0.000 1.202 134 c CA -0.703 55.634 56.329 0.013 0.000 1.398 134 c CB -0.071 42.334 42.510 -0.174 0.000 2.047 134 c HN 0.688 nan 8.230 nan 0.000 0.465 135 F N 5.710 125.804 119.950 0.239 0.000 2.421 135 F HA 0.671 5.198 4.527 -0.000 0.000 0.337 135 F C -0.057 175.822 175.800 0.131 0.000 1.105 135 F CA -0.862 57.251 58.000 0.187 0.000 1.049 135 F CB 1.253 40.379 39.000 0.210 0.000 1.139 135 F HN 0.232 nan 8.300 nan 0.000 0.479 136 L N 4.492 125.914 121.223 0.332 0.000 2.337 136 L HA 0.406 4.745 4.340 -0.000 0.000 0.269 136 L C -0.653 176.461 176.870 0.407 0.000 1.018 136 L CA -0.454 54.540 54.840 0.257 0.000 0.876 136 L CB 0.304 42.427 42.059 0.107 0.000 1.236 136 L HN 0.438 nan 8.230 nan 0.000 0.436 137 N N 2.110 120.993 118.700 0.305 0.000 2.405 137 N HA 0.361 5.101 4.740 -0.000 0.000 0.299 137 N C -0.206 175.401 175.510 0.162 0.000 1.075 137 N CA -0.725 52.447 53.050 0.204 0.000 0.884 137 N CB 1.197 39.750 38.487 0.110 0.000 1.194 137 N HN 0.377 nan 8.380 nan 0.000 0.491 138 N N -0.193 118.514 118.700 0.011 0.000 2.727 138 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 138 N C -1.225 174.304 175.510 0.032 0.000 1.040 138 N CA 0.628 53.652 53.050 -0.044 0.000 0.712 138 N CB -1.686 36.800 38.487 -0.002 0.000 0.912 138 N HN 0.481 nan 8.380 nan 0.000 0.545 139 F N -1.958 118.017 119.950 0.042 0.000 2.497 139 F HA 0.835 5.362 4.527 -0.000 0.000 0.331 139 F C -0.126 175.800 175.800 0.210 0.000 1.060 139 F CA -1.473 56.520 58.000 -0.011 0.000 0.989 139 F CB 1.189 39.982 39.000 -0.344 0.000 1.245 139 F HN 0.033 nan 8.300 nan 0.000 0.486 140 Y N 2.346 122.871 120.300 0.376 0.000 2.482 140 Y HA 0.490 5.040 4.550 -0.000 0.000 0.334 140 Y C -2.906 173.338 175.900 0.573 0.000 1.091 140 Y CA -2.366 55.996 58.100 0.437 0.000 1.027 140 Y CB 2.450 41.050 38.460 0.235 0.000 1.306 140 Y HN 0.518 nan 8.280 nan 0.000 0.446 141 P HA 0.065 nan 4.420 nan 0.000 0.277 141 P C -0.173 177.238 177.300 0.184 0.000 1.276 141 P CA -0.076 62.740 63.100 -0.473 0.000 0.788 141 P CB 1.021 32.465 31.700 -0.428 0.000 1.114 142 K N -0.244 120.064 120.400 -0.154 0.000 2.217 142 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 142 K C -0.456 176.184 176.600 0.068 0.000 1.051 142 K CA 1.044 57.162 56.287 -0.282 0.000 0.952 142 K CB -0.852 30.989 32.500 -1.099 0.000 0.736 142 K HN 0.280 nan 8.250 nan 0.000 0.453 143 D N 1.514 121.917 120.400 0.005 0.000 2.417 143 D HA 0.298 4.938 4.640 -0.000 0.000 0.250 143 D C -0.619 175.705 176.300 0.040 0.000 1.166 143 D CA 0.310 54.312 54.000 0.004 0.000 0.881 143 D CB 0.889 41.665 40.800 -0.040 0.000 1.164 143 D HN 0.253 nan 8.370 nan 0.000 0.467 144 I N 1.637 122.183 120.570 -0.041 0.000 2.908 144 I HA 0.272 4.442 4.170 -0.000 0.000 0.300 144 I C -1.863 174.189 176.117 -0.109 0.000 1.385 144 I CA -0.682 60.534 61.300 -0.141 0.000 1.004 144 I CB 1.880 39.572 38.000 -0.513 0.000 1.309 144 I HN 0.312 nan 8.210 nan 0.000 0.449 145 N N 5.263 123.897 118.700 -0.109 0.000 2.284 145 N HA 0.580 5.319 4.740 -0.000 0.000 0.300 145 N C -2.100 173.351 175.510 -0.099 0.000 1.047 145 N CA -0.367 52.637 53.050 -0.075 0.000 0.821 145 N CB 2.671 41.126 38.487 -0.052 0.000 1.337 145 N HN 0.458 nan 8.380 nan 0.000 0.482 146 V N 2.617 122.486 119.914 -0.076 0.000 2.604 146 V HA 0.567 4.687 4.120 -0.000 0.000 0.305 146 V C -1.037 175.004 176.094 -0.089 0.000 1.043 146 V CA -0.597 61.627 62.300 -0.126 0.000 0.888 146 V CB 1.559 33.299 31.823 -0.137 0.000 0.995 146 V HN 0.764 nan 8.190 nan 0.000 0.429 147 K N 5.505 125.812 120.400 -0.155 0.000 2.397 147 K HA 0.524 4.844 4.320 -0.000 0.000 0.253 147 K C -1.903 174.622 176.600 -0.124 0.000 0.932 147 K CA -0.622 55.626 56.287 -0.065 0.000 0.795 147 K CB 1.586 34.059 32.500 -0.044 0.000 1.159 147 K HN 0.733 nan 8.250 nan 0.000 0.424 148 W N 3.256 124.552 121.300 -0.008 0.000 2.551 148 W HA 0.443 5.103 4.660 -0.000 0.000 0.330 148 W C -0.345 176.157 176.519 -0.028 0.000 1.063 148 W CA -0.492 56.852 57.345 -0.002 0.000 1.222 148 W CB 1.593 31.063 29.460 0.017 0.000 1.349 148 W HN 0.298 nan 8.180 nan 0.000 0.536 149 K N 3.397 123.917 120.400 0.199 0.000 2.318 149 K HA 0.696 5.016 4.320 -0.000 0.000 0.249 149 K C -1.090 175.500 176.600 -0.018 0.000 0.942 149 K CA -0.978 55.346 56.287 0.061 0.000 0.808 149 K CB 2.417 34.913 32.500 -0.007 0.000 1.189 149 K HN 0.336 nan 8.250 nan 0.000 0.428 150 I N 2.282 122.765 120.570 -0.146 0.000 2.439 150 I HA 0.103 4.273 4.170 -0.000 0.000 0.285 150 I C -0.776 175.146 176.117 -0.325 0.000 1.021 150 I CA -0.510 60.556 61.300 -0.390 0.000 1.091 150 I CB 1.611 39.313 38.000 -0.495 0.000 1.242 150 I HN 0.654 nan 8.210 nan 0.000 0.439 151 D N 5.603 125.808 120.400 -0.324 0.000 2.697 151 D HA -0.192 4.448 4.640 -0.000 0.000 0.238 151 D C 1.200 177.436 176.300 -0.107 0.000 1.152 151 D CA 1.649 55.550 54.000 -0.164 0.000 0.666 151 D CB -0.774 39.999 40.800 -0.045 0.000 1.037 151 D HN 1.145 nan 8.370 nan 0.000 0.423 152 G N -1.180 107.554 108.800 -0.110 0.000 2.220 152 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.269 152 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.269 152 G C 0.436 175.303 174.900 -0.056 0.000 0.977 152 G CA 0.665 45.723 45.100 -0.070 0.000 0.634 152 G HN 0.596 nan 8.290 nan 0.000 0.539 153 S N 0.660 116.320 115.700 -0.067 0.000 2.462 153 S HA 0.482 4.951 4.470 -0.000 0.000 0.294 153 S C 0.171 174.751 174.600 -0.033 0.000 1.144 153 S CA -0.570 57.603 58.200 -0.046 0.000 1.088 153 S CB 1.932 65.104 63.200 -0.046 0.000 1.009 153 S HN 0.449 nan 8.310 nan 0.000 0.484 154 E N 1.588 121.782 120.200 -0.009 0.000 2.442 154 E HA 0.035 4.385 4.350 -0.000 0.000 0.262 154 E C -0.112 176.499 176.600 0.018 0.000 1.004 154 E CA 0.140 56.551 56.400 0.019 0.000 0.928 154 E CB 0.451 30.164 29.700 0.021 0.000 0.937 154 E HN 0.331 nan 8.360 nan 0.000 0.446 155 R N 1.901 122.435 120.500 0.057 0.000 2.532 155 R HA 0.100 4.439 4.340 -0.000 0.000 0.297 155 R C -0.032 176.305 176.300 0.062 0.000 0.984 155 R CA -0.119 56.002 56.100 0.036 0.000 0.884 155 R CB 0.896 31.207 30.300 0.019 0.000 1.182 155 R HN 0.671 nan 8.270 nan 0.000 0.442 156 Q N 1.689 121.506 119.800 0.029 0.000 2.254 156 Q HA 0.294 4.634 4.340 -0.000 0.000 0.259 156 Q C -0.447 175.558 176.000 0.007 0.000 0.815 156 Q CA -0.366 55.460 55.803 0.039 0.000 0.961 156 Q CB 0.362 29.123 28.738 0.040 0.000 1.140 156 Q HN 0.491 nan 8.270 nan 0.000 0.502 157 N N 0.878 119.571 118.700 -0.011 0.000 2.508 157 N HA 0.234 4.973 4.740 -0.000 0.000 0.264 157 N C 0.308 175.786 175.510 -0.053 0.000 1.216 157 N CA 1.135 54.171 53.050 -0.023 0.000 0.943 157 N CB 0.982 39.458 38.487 -0.019 0.000 1.113 157 N HN 0.513 nan 8.380 nan 0.000 0.447 158 G N 0.260 109.027 108.800 -0.055 0.000 2.179 158 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 158 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 158 G C -0.045 174.779 174.900 -0.127 0.000 0.977 158 G CA -0.085 44.962 45.100 -0.088 0.000 0.641 158 G HN 0.450 nan 8.290 nan 0.000 0.533 159 V N 1.678 121.537 119.914 -0.092 0.000 2.432 159 V HA 0.663 4.783 4.120 -0.000 0.000 0.275 159 V C 0.587 176.681 176.094 -0.001 0.000 1.043 159 V CA -0.356 61.902 62.300 -0.069 0.000 0.925 159 V CB 1.583 33.424 31.823 0.030 0.000 0.985 159 V HN 0.300 nan 8.190 nan 0.000 0.466 160 L N 5.334 126.563 121.223 0.010 0.000 2.381 160 L HA 0.608 4.947 4.340 -0.000 0.000 0.274 160 L C -0.545 176.367 176.870 0.070 0.000 0.988 160 L CA -0.531 54.329 54.840 0.032 0.000 0.824 160 L CB 2.034 44.098 42.059 0.008 0.000 1.263 160 L HN 0.581 nan 8.230 nan 0.000 0.410 161 N N 1.276 120.024 118.700 0.080 0.000 2.384 161 N HA 0.618 5.358 4.740 -0.000 0.000 0.301 161 N C -0.863 174.700 175.510 0.089 0.000 1.133 161 N CA -0.342 52.768 53.050 0.100 0.000 0.853 161 N CB 2.407 40.956 38.487 0.103 0.000 1.241 161 N HN 0.509 nan 8.380 nan 0.000 0.502 165 D N 0.810 121.276 120.400 0.110 0.000 2.371 165 D HA 0.196 4.836 4.640 -0.000 0.000 0.242 165 D C 0.410 176.739 176.300 0.048 0.000 1.218 165 D CA -0.201 53.877 54.000 0.130 0.000 0.945 165 D CB 0.555 41.397 40.800 0.069 0.000 1.137 165 D HN 0.719 nan 8.370 nan 0.000 0.464 166 Q N 0.596 120.373 119.800 -0.038 0.000 2.361 166 Q HA -0.026 4.314 4.340 -0.000 0.000 0.276 166 Q C -0.439 175.416 176.000 -0.242 0.000 1.022 166 Q CA 0.086 55.623 55.803 -0.444 0.000 0.898 166 Q CB 0.655 29.122 28.738 -0.451 0.000 1.246 166 Q HN 0.308 nan 8.270 nan 0.000 0.410 167 D N 1.675 121.912 120.400 -0.272 0.000 2.280 167 D HA 0.041 4.681 4.640 -0.000 0.000 0.243 167 D C 0.383 176.601 176.300 -0.137 0.000 1.129 167 D CA -0.034 53.868 54.000 -0.163 0.000 0.848 167 D CB 1.207 41.914 40.800 -0.155 0.000 1.107 167 D HN 0.699 nan 8.370 nan 0.000 0.471 168 S N 3.790 119.436 115.700 -0.090 0.000 2.423 168 S HA -0.253 4.217 4.470 -0.000 0.000 0.231 168 S C 1.719 176.278 174.600 -0.069 0.000 1.014 168 S CA 1.020 59.179 58.200 -0.069 0.000 0.965 168 S CB -0.176 63.001 63.200 -0.038 0.000 0.785 168 S HN 0.648 nan 8.310 nan 0.000 0.495 169 K N 2.857 123.216 120.400 -0.068 0.000 2.209 169 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 169 K C 1.013 177.571 176.600 -0.071 0.000 1.048 169 K CA 1.846 58.097 56.287 -0.060 0.000 0.940 169 K CB -0.167 32.301 32.500 -0.053 0.000 0.729 169 K HN 0.526 nan 8.250 nan 0.000 0.451 170 D N -1.862 118.481 120.400 -0.095 0.000 2.567 170 D HA 0.062 4.701 4.640 -0.000 0.000 0.268 170 D C -0.526 175.688 176.300 -0.143 0.000 1.448 170 D CA 0.116 54.056 54.000 -0.101 0.000 0.811 170 D CB -0.001 40.751 40.800 -0.080 0.000 1.192 170 D HN 0.071 nan 8.370 nan 0.000 0.488 171 S N -0.474 115.123 115.700 -0.172 0.000 3.476 171 S HA -0.168 4.302 4.470 -0.000 0.000 0.309 171 S C 0.592 175.022 174.600 -0.283 0.000 1.222 171 S CA 1.251 59.311 58.200 -0.233 0.000 0.922 171 S CB -2.459 60.598 63.200 -0.239 0.000 1.023 171 S HN 0.880 nan 8.310 nan 0.000 0.591 172 T N -1.463 112.933 114.554 -0.264 0.000 2.923 172 T HA 0.758 5.107 4.350 -0.000 0.000 0.281 172 T C -0.318 174.068 174.700 -0.524 0.000 0.995 172 T CA -0.679 61.272 62.100 -0.247 0.000 0.985 172 T CB 0.948 69.726 68.868 -0.149 0.000 1.114 172 T HN 0.132 nan 8.240 nan 0.000 0.548 173 Y N -0.518 119.562 120.300 -0.368 0.000 2.487 173 Y HA 0.667 5.217 4.550 -0.000 0.000 0.337 173 Y C 0.548 175.949 175.900 -0.831 0.000 1.076 173 Y CA -0.737 57.024 58.100 -0.566 0.000 1.115 173 Y CB 2.424 40.494 38.460 -0.650 0.000 1.235 173 Y HN 0.774 nan 8.280 nan 0.000 0.468 174 S N 2.710 118.261 115.700 -0.249 0.000 2.595 174 S HA 0.704 5.173 4.470 -0.000 0.000 0.281 174 S C -1.323 173.410 174.600 0.221 0.000 1.117 174 S CA -0.936 57.240 58.200 -0.040 0.000 0.873 174 S CB 2.072 65.289 63.200 0.028 0.000 1.108 174 S HN 0.650 nan 8.310 nan 0.000 0.477 175 M N 1.927 121.768 119.600 0.401 0.000 2.484 175 M HA 0.574 5.054 4.480 -0.000 0.000 0.289 175 M C -1.531 174.960 176.300 0.318 0.000 1.206 175 M CA -0.348 55.157 55.300 0.341 0.000 0.892 175 M CB 2.132 34.946 32.600 0.358 0.000 1.712 175 M HN 0.662 nan 8.290 nan 0.000 0.462 176 S N 1.883 117.740 115.700 0.262 0.000 2.482 176 S HA 0.702 5.172 4.470 -0.000 0.000 0.303 176 S C -1.297 173.388 174.600 0.142 0.000 1.091 176 S CA -0.419 57.915 58.200 0.222 0.000 1.057 176 S CB 1.747 65.108 63.200 0.267 0.000 1.031 176 S HN 0.720 nan 8.310 nan 0.000 0.485 177 S N 2.726 118.500 115.700 0.124 0.000 2.532 177 S HA 0.702 5.171 4.470 -0.000 0.000 0.299 177 S C -1.135 173.649 174.600 0.306 0.000 1.105 177 S CA -0.393 57.954 58.200 0.245 0.000 1.018 177 S CB 1.349 64.750 63.200 0.335 0.000 1.021 177 S HN 0.732 nan 8.310 nan 0.000 0.483 178 T N 4.905 119.560 114.554 0.169 0.000 2.809 178 T HA 0.448 4.798 4.350 -0.000 0.000 0.284 178 T C -1.051 173.516 174.700 -0.221 0.000 0.992 178 T CA -0.410 61.690 62.100 0.000 0.000 0.957 178 T CB 1.061 69.904 68.868 -0.042 0.000 0.942 178 T HN 0.556 nan 8.240 nan 0.000 0.439 179 L N 4.015 124.891 121.223 -0.577 0.000 2.272 179 L HA 0.653 4.993 4.340 -0.000 0.000 0.289 179 L C -0.341 176.287 176.870 -0.403 0.000 1.032 179 L CA 0.277 54.683 54.840 -0.723 0.000 0.810 179 L CB 0.968 42.182 42.059 -1.407 0.000 1.205 179 L HN 0.539 nan 8.230 nan 0.000 0.422 180 T N 6.550 120.951 114.554 -0.255 0.000 2.807 180 T HA 0.679 5.029 4.350 -0.000 0.000 0.279 180 T C -0.317 174.310 174.700 -0.121 0.000 0.993 180 T CA -0.347 61.650 62.100 -0.171 0.000 0.970 180 T CB 0.971 69.766 68.868 -0.121 0.000 0.950 180 T HN 0.501 nan 8.240 nan 0.000 0.441 181 L N 1.800 122.968 121.223 -0.093 0.000 2.283 181 L HA 0.649 4.989 4.340 -0.000 0.000 0.259 181 L C 0.809 177.674 176.870 -0.009 0.000 1.027 181 L CA -1.365 53.460 54.840 -0.025 0.000 0.828 181 L CB 2.042 44.128 42.059 0.044 0.000 1.380 181 L HN 0.646 nan 8.230 nan 0.000 0.425 182 T N -3.029 111.542 114.554 0.028 0.000 2.899 182 T HA 0.112 4.462 4.350 -0.000 0.000 0.295 182 T C 0.837 175.581 174.700 0.073 0.000 1.033 182 T CA -0.522 61.598 62.100 0.034 0.000 1.084 182 T CB 1.451 70.343 68.868 0.040 0.000 0.979 182 T HN 0.761 nan 8.240 nan 0.000 0.532 183 K N 1.032 121.468 120.400 0.059 0.000 2.074 183 K HA -0.216 4.103 4.320 -0.000 0.000 0.209 183 K C 1.270 177.963 176.600 0.156 0.000 1.048 183 K CA 2.044 58.396 56.287 0.108 0.000 0.926 183 K CB -0.345 32.197 32.500 0.070 0.000 0.713 183 K HN 0.654 nan 8.250 nan 0.000 0.444 184 D N 0.607 121.069 120.400 0.102 0.000 2.117 184 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 184 D C 1.820 178.193 176.300 0.122 0.000 0.987 184 D CA 1.246 55.302 54.000 0.093 0.000 0.829 184 D CB -0.106 40.730 40.800 0.059 0.000 0.961 184 D HN 0.504 nan 8.370 nan 0.000 0.460 185 E N -0.672 119.613 120.200 0.143 0.000 2.107 185 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 185 E C 2.053 178.832 176.600 0.299 0.000 0.982 185 E CA 0.403 56.920 56.400 0.194 0.000 0.809 185 E CB -0.131 29.669 29.700 0.166 0.000 0.756 185 E HN 0.285 nan 8.360 nan 0.000 0.459 186 Y N 1.758 122.151 120.300 0.156 0.000 2.128 186 Y HA -0.185 4.364 4.550 -0.000 0.000 0.284 186 Y C 1.843 177.883 175.900 0.234 0.000 1.154 186 Y CA 1.807 60.023 58.100 0.194 0.000 1.149 186 Y CB 0.027 38.503 38.460 0.026 0.000 0.976 186 Y HN 0.017 nan 8.280 nan 0.000 0.505 187 E N 0.302 120.563 120.200 0.100 0.000 2.472 187 E HA -0.154 4.195 4.350 -0.000 0.000 0.200 187 E C 2.042 178.620 176.600 -0.035 0.000 1.046 187 E CA 0.562 56.954 56.400 -0.013 0.000 0.871 187 E CB -0.199 29.551 29.700 0.082 0.000 0.806 187 E HN 0.526 nan 8.360 nan 0.000 0.533 188 R N -0.478 120.024 120.500 0.002 0.000 2.127 188 R HA 0.007 4.346 4.340 -0.000 0.000 0.217 188 R C 0.906 177.016 176.300 -0.317 0.000 1.074 188 R CA 0.649 56.675 56.100 -0.122 0.000 0.991 188 R CB 0.379 30.626 30.300 -0.087 0.000 0.895 188 R HN 0.177 nan 8.270 nan 0.000 0.450 189 H N -2.029 117.000 119.070 -0.068 0.000 2.771 189 H HA 0.250 4.806 4.556 -0.000 0.000 0.344 189 H C -0.064 175.177 175.328 -0.145 0.000 1.260 189 H CA -0.704 55.263 56.048 -0.135 0.000 1.276 189 H CB 1.851 31.468 29.762 -0.243 0.000 1.881 189 H HN -0.007 nan 8.280 nan 0.000 0.615 190 N N -0.466 118.190 118.700 -0.073 0.000 2.612 190 N HA -0.045 4.695 4.740 -0.000 0.000 0.224 190 N C -0.164 175.276 175.510 -0.117 0.000 1.051 190 N CA 0.114 53.128 53.050 -0.060 0.000 0.889 190 N CB 0.608 39.062 38.487 -0.055 0.000 1.449 190 N HN 0.428 nan 8.380 nan 0.000 0.442 191 S N -0.297 115.218 115.700 -0.308 0.000 2.472 191 S HA 0.550 5.019 4.470 -0.000 0.000 0.303 191 S C -1.364 172.848 174.600 -0.648 0.000 1.099 191 S CA -0.653 57.354 58.200 -0.322 0.000 1.077 191 S CB 0.847 63.932 63.200 -0.193 0.000 1.031 191 S HN 0.128 nan 8.310 nan 0.000 0.487 192 Y N 0.703 120.721 120.300 -0.470 0.000 2.391 192 Y HA 0.580 5.129 4.550 -0.000 0.000 0.341 192 Y C 0.199 175.980 175.900 -0.198 0.000 0.965 192 Y CA -0.607 57.278 58.100 -0.360 0.000 1.067 192 Y CB 2.803 40.908 38.460 -0.593 0.000 1.199 192 Y HN 0.740 nan 8.280 nan 0.000 0.450 193 T N 2.360 116.994 114.554 0.134 0.000 2.928 193 T HA 0.282 4.632 4.350 -0.000 0.000 0.296 193 T C -1.459 173.214 174.700 -0.046 0.000 1.000 193 T CA -0.531 61.591 62.100 0.037 0.000 0.989 193 T CB 1.075 69.928 68.868 -0.025 0.000 1.005 193 T HN 0.734 nan 8.240 nan 0.000 0.442 194 c N 3.918 122.359 118.600 -0.265 0.000 2.264 194 c HA 0.603 5.173 4.570 -0.000 0.000 0.324 194 c C -0.061 173.814 174.090 -0.358 0.000 1.267 194 c CA -0.371 55.581 56.329 -0.628 0.000 1.618 194 c CB -0.704 41.375 42.510 -0.719 0.000 2.278 194 c HN 0.949 nan 8.230 nan 0.000 0.499 195 E N 3.392 123.388 120.200 -0.340 0.000 2.165 195 E HA 0.629 4.979 4.350 -0.000 0.000 0.266 195 E C -0.752 175.731 176.600 -0.196 0.000 0.889 195 E CA -0.216 56.062 56.400 -0.203 0.000 0.756 195 E CB 1.782 31.401 29.700 -0.135 0.000 1.131 195 E HN 0.856 nan 8.360 nan 0.000 0.411 196 A N 2.542 125.269 122.820 -0.155 0.000 2.318 196 A HA 0.537 4.857 4.320 -0.000 0.000 0.324 196 A C -0.341 177.182 177.584 -0.100 0.000 1.170 196 A CA -0.705 51.244 52.037 -0.148 0.000 0.810 196 A CB 0.936 19.839 19.000 -0.162 0.000 1.198 196 A HN 0.539 nan 8.150 nan 0.000 0.484 197 T N 0.408 114.906 114.554 -0.092 0.000 2.809 197 T HA 0.594 4.944 4.350 -0.000 0.000 0.296 197 T C -0.607 174.082 174.700 -0.019 0.000 1.015 197 T CA -0.386 61.684 62.100 -0.051 0.000 0.954 197 T CB 0.413 69.250 68.868 -0.052 0.000 0.950 197 T HN 0.744 nan 8.240 nan 0.000 0.450 198 H N 2.519 121.516 119.070 -0.123 0.000 2.821 198 H HA 0.342 4.898 4.556 -0.000 0.000 0.373 198 H C 0.878 176.170 175.328 -0.060 0.000 1.165 198 H CA -0.899 55.076 56.048 -0.121 0.000 1.154 198 H CB 2.373 32.044 29.762 -0.152 0.000 1.765 198 H HN 0.747 nan 8.280 nan 0.000 0.549 199 K N 0.991 121.060 120.400 -0.552 0.000 2.280 199 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 199 K C 0.980 177.455 176.600 -0.208 0.000 1.047 199 K CA 1.872 57.957 56.287 -0.336 0.000 0.942 199 K CB -0.144 32.149 32.500 -0.345 0.000 0.739 199 K HN 0.529 nan 8.250 nan 0.000 0.457 200 T N -1.823 112.625 114.554 -0.177 0.000 3.051 200 T HA -0.024 4.325 4.350 -0.000 0.000 0.269 200 T C 0.891 175.611 174.700 0.034 0.000 1.127 200 T CA 0.436 62.553 62.100 0.028 0.000 1.107 200 T CB 0.014 69.006 68.868 0.206 0.000 0.898 200 T HN 0.173 nan 8.240 nan 0.000 0.517 201 S N -0.747 114.961 115.700 0.014 0.000 2.588 201 S HA 0.524 4.994 4.470 -0.000 0.000 0.275 201 S C 0.740 175.334 174.600 -0.010 0.000 1.130 201 S CA -0.158 58.049 58.200 0.012 0.000 0.855 201 S CB 1.919 65.134 63.200 0.026 0.000 1.116 201 S HN 0.234 nan 8.310 nan 0.000 0.472 202 T N 0.560 115.109 114.554 -0.009 0.000 3.014 202 T HA 0.272 4.622 4.350 -0.000 0.000 0.250 202 T C 0.054 174.745 174.700 -0.014 0.000 1.060 202 T CA 0.362 62.453 62.100 -0.014 0.000 1.040 202 T CB -0.210 68.651 68.868 -0.012 0.000 0.971 202 T HN 0.503 nan 8.240 nan 0.000 0.497 203 S N 3.177 118.871 115.700 -0.009 0.000 2.433 203 S HA 0.630 5.100 4.470 -0.000 0.000 0.310 203 S C -2.896 171.695 174.600 -0.014 0.000 1.097 203 S CA -1.394 56.799 58.200 -0.012 0.000 1.103 203 S CB 1.208 64.404 63.200 -0.008 0.000 0.992 203 S HN 0.205 nan 8.310 nan 0.000 0.469 204 P HA 0.126 nan 4.420 nan 0.000 0.265 204 P C -0.520 176.760 177.300 -0.033 0.000 1.187 204 P CA -0.085 62.995 63.100 -0.034 0.000 0.766 204 P CB 0.301 31.973 31.700 -0.046 0.000 0.820 205 I N 2.319 122.865 120.570 -0.039 0.000 2.416 205 I HA 0.137 4.307 4.170 -0.000 0.000 0.288 205 I C -0.019 176.063 176.117 -0.060 0.000 1.051 205 I CA -0.315 60.962 61.300 -0.038 0.000 1.375 205 I CB 0.677 38.658 38.000 -0.031 0.000 1.407 205 I HN -0.018 nan 8.210 nan 0.000 0.516 206 V N 7.258 127.143 119.914 -0.049 0.000 2.540 206 V HA 0.476 4.596 4.120 -0.000 0.000 0.302 206 V C -0.130 175.935 176.094 -0.048 0.000 1.035 206 V CA -0.817 61.446 62.300 -0.061 0.000 0.873 206 V CB 1.858 33.653 31.823 -0.047 0.000 0.992 206 V HN 0.570 nan 8.190 nan 0.000 0.428 207 K N 2.729 123.091 120.400 -0.063 0.000 2.443 207 K HA 0.781 5.101 4.320 -0.000 0.000 0.252 207 K C -1.006 175.597 176.600 0.006 0.000 0.933 207 K CA -0.394 55.876 56.287 -0.028 0.000 0.792 207 K CB 2.393 34.869 32.500 -0.040 0.000 1.185 207 K HN 0.716 nan 8.250 nan 0.000 0.425 208 S N 1.428 117.163 115.700 0.057 0.000 2.685 208 S HA 0.800 5.270 4.470 -0.000 0.000 0.282 208 S C -1.207 173.526 174.600 0.222 0.000 1.159 208 S CA -0.845 57.410 58.200 0.091 0.000 0.833 208 S CB 1.290 64.498 63.200 0.012 0.000 1.151 208 S HN 0.538 nan 8.310 nan 0.000 0.485 209 F N -0.812 119.205 119.950 0.112 0.000 2.686 209 F HA 0.674 5.201 4.527 -0.000 0.000 0.311 209 F C -1.439 174.456 175.800 0.159 0.000 1.128 209 F CA -1.005 57.062 58.000 0.112 0.000 0.946 209 F CB 0.967 40.032 39.000 0.110 0.000 1.336 209 F HN 0.329 nan 8.300 nan 0.000 0.457 210 N N 1.829 120.718 118.700 0.315 0.000 2.400 210 N HA 0.292 5.031 4.740 -0.000 0.000 0.288 210 N C -0.923 174.825 175.510 0.396 0.000 1.024 210 N CA -0.717 52.459 53.050 0.210 0.000 0.894 210 N CB 2.265 40.826 38.487 0.124 0.000 1.173 210 N HN 0.749 nan 8.380 nan 0.000 0.487 211 R N 1.671 122.366 120.500 0.325 0.000 2.640 211 R HA -0.103 4.237 4.340 -0.000 0.000 0.270 211 R C 0.636 177.066 176.300 0.217 0.000 1.024 211 R CA 0.587 56.887 56.100 0.334 0.000 1.085 211 R CB 0.007 30.353 30.300 0.076 0.000 0.963 211 R HN 0.808 nan 8.270 nan 0.000 0.426 212 N N 1.228 120.051 118.700 0.205 0.000 2.753 212 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 212 N C -1.252 174.325 175.510 0.110 0.000 1.097 212 N CA 1.038 54.165 53.050 0.128 0.000 0.786 212 N CB -0.162 38.379 38.487 0.090 0.000 1.137 212 N HN 0.713 nan 8.380 nan 0.000 0.566 213 E N 0.627 120.911 120.200 0.139 0.000 2.199 213 E HA 0.244 4.594 4.350 -0.000 0.000 0.269 213 E C 0.107 176.766 176.600 0.099 0.000 0.899 213 E CA -0.633 55.833 56.400 0.110 0.000 0.772 213 E CB 2.204 31.974 29.700 0.117 0.000 1.155 213 E HN 0.331 nan 8.360 nan 0.000 0.408 214 C N 0.000 119.339 119.300 0.065 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.043 59.018 0.042 0.000 1.963 214 C CB 0.000 27.759 27.740 0.032 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568