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 1pd5_1_E DATA FIRST_RESID 3 DATA SEQUENCE KKITGYTTVD ISQWHRKEHF EAFQSVAQCT YNQTVQLDIT AFLKTVKKNK DATA SEQUENCE HKFYPAFIHI LARLMNAHPE FRMAMKDGEL VIWDSVHPCY TVFHEQTETF DATA SEQUENCE SSLWSEYHDD FRQFLHIYSQ DVACYGENLA YFPKGFIENM FFVSANPWVS DATA SEQUENCE FTSFDLNVAN MDNFFAPVFT MGKYYTQGDK VLMPLAIQVH HAVCDGFHVG DATA SEQUENCE RMLNELQQYC DEWQG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.628 176.600 0.047 0.000 0.988 3 K CA 0.000 56.319 56.287 0.053 0.000 0.838 3 K CB 0.000 32.525 32.500 0.042 0.000 1.064 4 K N 1.122 121.543 120.400 0.035 0.000 2.244 4 K HA 0.220 4.540 4.320 -0.000 0.000 0.376 4 K C -0.715 175.897 176.600 0.019 0.000 1.563 4 K CA -0.353 55.954 56.287 0.034 0.000 1.147 4 K CB 0.480 33.007 32.500 0.046 0.000 1.404 4 K HN 0.428 nan 8.250 nan 0.000 0.479 5 I N 2.083 122.666 120.570 0.021 0.000 2.696 5 I HA 0.039 4.209 4.170 -0.000 0.000 0.284 5 I C 1.323 177.473 176.117 0.054 0.000 1.129 5 I CA 0.333 61.645 61.300 0.021 0.000 1.410 5 I CB 0.742 38.763 38.000 0.033 0.000 1.399 5 I HN 0.554 nan 8.210 nan 0.000 0.579 6 T N 2.288 116.881 114.554 0.065 0.000 2.902 6 T HA 0.562 4.912 4.350 -0.000 0.000 0.283 6 T C 0.242 175.052 174.700 0.184 0.000 1.009 6 T CA -0.650 61.522 62.100 0.120 0.000 1.051 6 T CB 1.638 70.591 68.868 0.142 0.000 0.999 6 T HN 0.787 nan 8.240 nan 0.000 0.474 7 G N 1.717 110.613 108.800 0.160 0.000 2.527 7 G HA2 0.506 4.466 3.960 -0.000 0.000 0.248 7 G HA3 0.506 4.466 3.960 -0.000 0.000 0.248 7 G C -0.802 174.278 174.900 0.301 0.000 1.231 7 G CA -0.751 44.432 45.100 0.139 0.000 0.838 7 G HN 0.924 nan 8.290 nan 0.000 0.570 8 Y N -1.346 119.034 120.300 0.134 0.000 2.659 8 Y HA 0.814 5.364 4.550 -0.000 0.000 0.333 8 Y C 0.071 175.938 175.900 -0.056 0.000 1.064 8 Y CA -1.215 56.914 58.100 0.048 0.000 1.141 8 Y CB 1.788 40.200 38.460 -0.080 0.000 1.316 8 Y HN 0.593 nan 8.280 nan 0.000 0.509 9 T N 0.310 114.916 114.554 0.086 0.000 2.841 9 T HA 0.326 4.676 4.350 -0.000 0.000 0.285 9 T C -0.637 174.044 174.700 -0.033 0.000 0.991 9 T CA -0.465 61.614 62.100 -0.035 0.000 0.966 9 T CB 1.027 69.848 68.868 -0.078 0.000 0.962 9 T HN 0.914 nan 8.240 nan 0.000 0.438 10 T N 3.552 118.088 114.554 -0.029 0.000 2.926 10 T HA 0.410 4.760 4.350 -0.000 0.000 0.307 10 T C -0.099 174.500 174.700 -0.169 0.000 1.059 10 T CA -0.183 61.880 62.100 -0.061 0.000 1.122 10 T CB 0.187 69.040 68.868 -0.026 0.000 0.972 10 T HN 0.575 nan 8.240 nan 0.000 0.545 11 V N 4.654 124.422 119.914 -0.244 0.000 2.427 11 V HA 0.266 4.386 4.120 -0.000 0.000 0.286 11 V C 0.382 176.319 176.094 -0.262 0.000 1.034 11 V CA -0.839 61.249 62.300 -0.354 0.000 0.893 11 V CB 1.669 33.128 31.823 -0.606 0.000 0.982 11 V HN 0.794 nan 8.190 nan 0.000 0.452 12 D N 4.210 124.478 120.400 -0.220 0.000 2.522 12 D HA 0.235 4.875 4.640 -0.000 0.000 0.218 12 D C 1.213 177.479 176.300 -0.055 0.000 1.149 12 D CA -0.076 53.858 54.000 -0.110 0.000 0.981 12 D CB 0.574 41.323 40.800 -0.085 0.000 1.041 12 D HN 0.515 nan 8.370 nan 0.000 0.518 13 I N 1.454 122.012 120.570 -0.020 0.000 2.381 13 I HA -0.350 3.820 4.170 -0.000 0.000 0.255 13 I C 2.012 178.236 176.117 0.179 0.000 1.140 13 I CA 1.211 62.594 61.300 0.138 0.000 1.404 13 I CB -0.050 38.008 38.000 0.098 0.000 1.075 13 I HN 0.312 nan 8.210 nan 0.000 0.433 14 S N -0.952 114.806 115.700 0.096 0.000 2.470 14 S HA -0.041 4.429 4.470 -0.000 0.000 0.222 14 S C 1.768 176.413 174.600 0.074 0.000 1.024 14 S CA -0.057 58.193 58.200 0.084 0.000 0.931 14 S CB -0.066 63.166 63.200 0.054 0.000 0.791 14 S HN 0.276 nan 8.310 nan 0.000 0.513 15 Q N 0.169 119.999 119.800 0.051 0.000 2.439 15 Q HA 0.124 4.464 4.340 -0.000 0.000 0.211 15 Q C -0.377 175.648 176.000 0.041 0.000 0.978 15 Q CA 0.436 56.252 55.803 0.022 0.000 0.897 15 Q CB -0.363 28.363 28.738 -0.020 0.000 0.956 15 Q HN 0.738 nan 8.270 nan 0.000 0.483 16 W N 1.049 122.277 121.300 -0.119 0.000 2.331 16 W HA 0.173 4.833 4.660 -0.000 0.000 0.306 16 W C 0.504 177.010 176.519 -0.023 0.000 1.162 16 W CA -1.095 56.171 57.345 -0.132 0.000 1.232 16 W CB 0.406 29.796 29.460 -0.117 0.000 1.235 16 W HN 0.153 nan 8.180 nan 0.000 0.479 17 H N 3.971 123.111 119.070 0.116 0.000 2.518 17 H HA -0.029 4.527 4.556 -0.000 0.000 0.289 17 H C 1.332 176.498 175.328 -0.270 0.000 1.051 17 H CA 1.308 57.323 56.048 -0.055 0.000 1.280 17 H CB 0.196 29.959 29.762 0.000 0.000 1.380 17 H HN 0.377 nan 8.280 nan 0.000 0.566 18 R N 0.547 120.575 120.500 -0.787 0.000 2.388 18 R HA 0.044 4.384 4.340 -0.000 0.000 0.247 18 R C 1.923 177.903 176.300 -0.533 0.000 0.931 18 R CA -0.278 55.416 56.100 -0.677 0.000 1.082 18 R CB 0.511 30.157 30.300 -1.090 0.000 1.135 18 R HN 0.087 nan 8.270 nan 0.000 0.525 19 K N 2.218 122.385 120.400 -0.389 0.000 2.030 19 K HA -0.278 4.041 4.320 -0.000 0.000 0.222 19 K C 1.240 177.811 176.600 -0.047 0.000 1.056 19 K CA 2.272 58.506 56.287 -0.089 0.000 0.957 19 K CB 0.056 32.568 32.500 0.020 0.000 0.727 19 K HN 0.354 nan 8.250 nan 0.000 0.452 20 E N -1.100 119.013 120.200 -0.144 0.000 2.150 20 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 20 E C 1.976 178.380 176.600 -0.326 0.000 0.985 20 E CA 1.310 57.561 56.400 -0.249 0.000 0.814 20 E CB -0.406 29.104 29.700 -0.315 0.000 0.752 20 E HN 0.567 nan 8.360 nan 0.000 0.466 21 H N 0.496 119.516 119.070 -0.083 0.000 2.290 21 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 21 H C 1.827 177.223 175.328 0.113 0.000 1.087 21 H CA 1.706 57.763 56.048 0.014 0.000 1.291 21 H CB -0.518 29.300 29.762 0.093 0.000 1.369 21 H HN 0.174 nan 8.280 nan 0.000 0.492 22 F N 1.593 121.551 119.950 0.014 0.000 2.095 22 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 22 F C 2.187 178.035 175.800 0.081 0.000 1.104 22 F CA 1.665 59.696 58.000 0.051 0.000 1.232 22 F CB 0.008 39.006 39.000 -0.003 0.000 0.987 22 F HN 0.104 nan 8.300 nan 0.000 0.475 23 E N 0.017 120.253 120.200 0.059 0.000 2.072 23 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 23 E C 2.305 178.818 176.600 -0.146 0.000 0.985 23 E CA 1.008 57.381 56.400 -0.045 0.000 0.801 23 E CB -0.354 29.357 29.700 0.018 0.000 0.750 23 E HN 0.504 nan 8.360 nan 0.000 0.452 24 A N 0.431 123.123 122.820 -0.213 0.000 1.845 24 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 24 A C 1.830 179.210 177.584 -0.341 0.000 1.195 24 A CA 1.198 53.022 52.037 -0.354 0.000 0.616 24 A CB -0.861 17.785 19.000 -0.591 0.000 0.832 24 A HN 0.271 nan 8.150 nan 0.000 0.443 25 F N -0.180 119.708 119.950 -0.103 0.000 2.699 25 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 25 F C 2.418 178.227 175.800 0.015 0.000 1.154 25 F CA 0.569 58.541 58.000 -0.045 0.000 1.457 25 F CB 0.187 39.177 39.000 -0.017 0.000 1.106 25 F HN 0.221 nan 8.300 nan 0.000 0.585 26 Q N -0.131 119.651 119.800 -0.029 0.000 2.432 26 Q HA -0.005 4.335 4.340 -0.000 0.000 0.205 26 Q C 1.609 177.603 176.000 -0.011 0.000 0.945 26 Q CA 0.973 56.732 55.803 -0.073 0.000 0.924 26 Q CB 0.140 28.665 28.738 -0.355 0.000 1.016 26 Q HN 0.478 nan 8.270 nan 0.000 0.503 27 S N -0.783 114.900 115.700 -0.029 0.000 3.541 27 S HA 0.075 4.545 4.470 -0.000 0.000 0.180 27 S C 1.776 176.371 174.600 -0.008 0.000 0.887 27 S CA 0.355 58.545 58.200 -0.017 0.000 1.264 27 S CB -0.808 62.367 63.200 -0.042 0.000 0.873 27 S HN 0.011 nan 8.310 nan 0.000 0.809 28 V N 1.262 121.150 119.914 -0.043 0.000 2.270 28 V HA 0.159 4.279 4.120 -0.000 0.000 0.245 28 V C 2.629 178.711 176.094 -0.020 0.000 1.043 28 V CA 1.605 63.886 62.300 -0.032 0.000 1.014 28 V CB -1.969 29.832 31.823 -0.037 0.000 0.645 28 V HN 0.789 nan 8.190 nan 0.000 0.447 29 A N -0.208 122.571 122.820 -0.069 0.000 2.292 29 A HA -0.129 4.191 4.320 -0.000 0.000 0.209 29 A C 1.437 179.098 177.584 0.128 0.000 1.209 29 A CA 0.696 52.710 52.037 -0.038 0.000 0.746 29 A CB -1.035 17.797 19.000 -0.281 0.000 0.764 29 A HN 0.744 nan 8.150 nan 0.000 0.492 30 Q N 0.389 120.263 119.800 0.124 0.000 2.269 30 Q HA 0.228 4.568 4.340 -0.000 0.000 0.300 30 Q C -0.156 175.950 176.000 0.178 0.000 1.070 30 Q CA 0.645 56.574 55.803 0.211 0.000 0.957 30 Q CB 0.036 28.889 28.738 0.191 0.000 1.131 30 Q HN 0.792 nan 8.270 nan 0.000 0.377 31 C N 0.749 120.149 119.300 0.166 0.000 3.291 31 C HA 0.807 5.267 4.460 -0.000 0.000 0.316 31 C C -0.418 174.500 174.990 -0.120 0.000 1.391 31 C CA -0.869 58.193 59.018 0.072 0.000 1.394 31 C CB 1.853 29.711 27.740 0.196 0.000 1.744 31 C HN 0.712 nan 8.230 nan 0.000 0.461 32 T N 1.085 115.615 114.554 -0.040 0.000 2.841 32 T HA 0.772 5.122 4.350 -0.000 0.000 0.283 32 T C -1.286 173.458 174.700 0.074 0.000 1.000 32 T CA -0.169 61.888 62.100 -0.072 0.000 0.977 32 T CB 0.813 69.665 68.868 -0.026 0.000 0.979 32 T HN 0.893 nan 8.240 nan 0.000 0.446 33 Y N 1.474 121.750 120.300 -0.040 0.000 2.536 33 Y HA 0.797 5.346 4.550 -0.000 0.000 0.347 33 Y C -0.511 175.393 175.900 0.007 0.000 1.000 33 Y CA -1.328 56.758 58.100 -0.023 0.000 1.051 33 Y CB 1.110 39.535 38.460 -0.057 0.000 1.259 33 Y HN 0.459 nan 8.280 nan 0.000 0.468 34 N N 1.139 119.931 118.700 0.153 0.000 2.272 34 N HA 0.524 5.264 4.740 -0.000 0.000 0.305 34 N C -1.662 173.946 175.510 0.163 0.000 1.103 34 N CA -0.978 52.142 53.050 0.116 0.000 0.791 34 N CB 2.084 40.640 38.487 0.115 0.000 1.356 34 N HN 0.628 nan 8.380 nan 0.000 0.486 35 Q N 0.398 120.293 119.800 0.159 0.000 2.353 35 Q HA 0.469 4.809 4.340 -0.000 0.000 0.275 35 Q C -1.560 174.558 176.000 0.197 0.000 1.029 35 Q CA -0.654 55.250 55.803 0.168 0.000 0.848 35 Q CB 2.560 31.397 28.738 0.165 0.000 1.390 35 Q HN 0.503 nan 8.270 nan 0.000 0.401 36 T N 1.244 115.922 114.554 0.208 0.000 2.848 36 T HA 0.524 4.874 4.350 -0.000 0.000 0.285 36 T C -1.000 173.821 174.700 0.201 0.000 0.995 36 T CA -0.405 61.855 62.100 0.268 0.000 0.970 36 T CB 1.625 70.694 68.868 0.335 0.000 0.976 36 T HN 0.255 nan 8.240 nan 0.000 0.441 37 V N 3.104 123.132 119.914 0.191 0.000 2.769 37 V HA 0.403 4.523 4.120 -0.000 0.000 0.312 37 V C -0.660 175.504 176.094 0.116 0.000 1.058 37 V CA -0.827 61.553 62.300 0.132 0.000 0.952 37 V CB 2.158 34.048 31.823 0.112 0.000 1.019 37 V HN 0.723 nan 8.190 nan 0.000 0.445 38 Q N 4.116 123.971 119.800 0.091 0.000 2.681 38 Q HA 0.346 4.686 4.340 -0.000 0.000 0.222 38 Q C -0.335 175.677 176.000 0.021 0.000 1.258 38 Q CA -0.084 55.761 55.803 0.069 0.000 1.014 38 Q CB 0.619 29.418 28.738 0.101 0.000 1.384 38 Q HN 0.552 nan 8.270 nan 0.000 0.570 39 L N 2.202 123.437 121.223 0.020 0.000 2.578 39 L HA -0.061 4.279 4.340 -0.000 0.000 0.279 39 L C 0.698 177.545 176.870 -0.038 0.000 1.227 39 L CA 0.431 55.274 54.840 0.004 0.000 0.900 39 L CB 0.443 42.513 42.059 0.018 0.000 1.144 39 L HN 0.421 nan 8.230 nan 0.000 0.496 40 D N 5.739 126.122 120.400 -0.028 0.000 2.352 40 D HA 0.119 4.759 4.640 -0.000 0.000 0.245 40 D C 0.544 176.838 176.300 -0.010 0.000 1.224 40 D CA -0.219 53.756 54.000 -0.041 0.000 0.879 40 D CB 0.684 41.472 40.800 -0.019 0.000 1.057 40 D HN 0.473 nan 8.370 nan 0.000 0.491 41 I N 0.734 121.286 120.570 -0.029 0.000 3.877 41 I HA 0.140 4.310 4.170 -0.000 0.000 0.332 41 I C 1.302 177.452 176.117 0.054 0.000 1.525 41 I CA -0.604 60.734 61.300 0.064 0.000 1.146 41 I CB 0.340 38.389 38.000 0.082 0.000 1.137 41 I HN -0.003 nan 8.210 nan 0.000 0.424 42 T N 1.789 116.336 114.554 -0.012 0.000 2.597 42 T HA -0.280 4.069 4.350 -0.000 0.000 0.267 42 T C 2.148 176.859 174.700 0.018 0.000 1.053 42 T CA 2.390 64.471 62.100 -0.031 0.000 1.165 42 T CB -0.318 68.529 68.868 -0.035 0.000 0.863 42 T HN 0.618 nan 8.240 nan 0.000 0.427 43 A N 0.598 123.454 122.820 0.061 0.000 1.972 43 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 43 A C 2.045 179.712 177.584 0.138 0.000 1.169 43 A CA 1.360 53.446 52.037 0.082 0.000 0.635 43 A CB -0.889 18.168 19.000 0.095 0.000 0.810 43 A HN 0.475 nan 8.150 nan 0.000 0.446 44 F N 0.125 120.120 119.950 0.076 0.000 2.128 44 F HA -0.035 4.492 4.527 -0.000 0.000 0.295 44 F C 1.891 177.789 175.800 0.163 0.000 1.100 44 F CA 1.238 59.330 58.000 0.153 0.000 1.260 44 F CB -0.289 38.781 39.000 0.117 0.000 1.009 44 F HN 0.149 nan 8.300 nan 0.000 0.476 45 L N 0.272 121.540 121.223 0.074 0.000 2.042 45 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 45 L C 2.403 179.227 176.870 -0.076 0.000 1.076 45 L CA 1.842 56.666 54.840 -0.027 0.000 0.749 45 L CB -0.529 41.456 42.059 -0.125 0.000 0.893 45 L HN 0.185 nan 8.230 nan 0.000 0.432 46 K N -0.930 119.436 120.400 -0.056 0.000 2.009 46 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 46 K C 1.865 178.410 176.600 -0.092 0.000 1.049 46 K CA 2.085 58.335 56.287 -0.062 0.000 0.929 46 K CB -0.364 32.109 32.500 -0.044 0.000 0.714 46 K HN 0.321 nan 8.250 nan 0.000 0.440 47 T N 1.083 115.571 114.554 -0.111 0.000 2.759 47 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 47 T C 2.016 176.599 174.700 -0.196 0.000 1.042 47 T CA 1.342 63.329 62.100 -0.188 0.000 1.140 47 T CB -0.283 68.460 68.868 -0.207 0.000 0.864 47 T HN -0.045 nan 8.240 nan 0.000 0.455 48 V N 1.154 120.957 119.914 -0.185 0.000 2.261 48 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 48 V C 2.519 178.586 176.094 -0.045 0.000 1.047 48 V CA 1.641 63.892 62.300 -0.082 0.000 1.015 48 V CB -0.457 31.302 31.823 -0.107 0.000 0.642 48 V HN 0.427 nan 8.190 nan 0.000 0.446 49 K N 0.092 120.462 120.400 -0.050 0.000 2.002 49 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 49 K C 2.284 178.842 176.600 -0.070 0.000 1.048 49 K CA 1.812 58.077 56.287 -0.035 0.000 0.930 49 K CB -0.273 32.209 32.500 -0.030 0.000 0.714 49 K HN 0.331 nan 8.250 nan 0.000 0.438 50 K N 0.760 121.104 120.400 -0.094 0.000 2.113 50 K HA -0.157 4.162 4.320 -0.000 0.000 0.208 50 K C 1.069 177.578 176.600 -0.153 0.000 1.047 50 K CA 1.559 57.780 56.287 -0.110 0.000 0.928 50 K CB 0.071 32.502 32.500 -0.115 0.000 0.716 50 K HN 0.115 nan 8.250 nan 0.000 0.446 51 N N 0.610 119.177 118.700 -0.221 0.000 2.214 51 N HA 0.029 4.769 4.740 -0.000 0.000 0.214 51 N C -0.858 174.347 175.510 -0.508 0.000 1.132 51 N CA 0.051 52.879 53.050 -0.370 0.000 0.856 51 N CB 0.747 38.967 38.487 -0.445 0.000 1.020 51 N HN 0.066 nan 8.380 nan 0.000 0.509 52 K N 1.445 121.693 120.400 -0.253 0.000 3.356 52 K HA -0.197 4.123 4.320 -0.000 0.000 0.270 52 K C -0.649 175.904 176.600 -0.078 0.000 0.901 52 K CA 0.648 56.863 56.287 -0.120 0.000 0.688 52 K CB -1.192 31.270 32.500 -0.065 0.000 1.460 52 K HN 0.318 nan 8.250 nan 0.000 0.458 53 H N 0.772 119.910 119.070 0.112 0.000 2.511 53 H HA 0.183 4.739 4.556 -0.000 0.000 0.346 53 H C 0.392 175.840 175.328 0.200 0.000 1.128 53 H CA -0.578 55.586 56.048 0.193 0.000 1.342 53 H CB 0.980 30.916 29.762 0.290 0.000 1.470 53 H HN 0.040 nan 8.280 nan 0.000 0.546 54 K N 2.326 122.952 120.400 0.378 0.000 2.402 54 K HA -0.042 4.278 4.320 -0.000 0.000 0.285 54 K C 0.994 177.810 176.600 0.360 0.000 1.054 54 K CA -0.093 56.390 56.287 0.325 0.000 1.001 54 K CB 0.128 32.804 32.500 0.293 0.000 0.946 54 K HN 0.410 nan 8.250 nan 0.000 0.473 55 F N 4.121 124.211 119.950 0.233 0.000 2.048 55 F HA -0.406 4.120 4.527 -0.000 0.000 0.296 55 F C 1.714 177.728 175.800 0.356 0.000 1.109 55 F CA 1.928 60.090 58.000 0.271 0.000 1.214 55 F CB -0.294 38.850 39.000 0.241 0.000 0.963 55 F HN 0.718 nan 8.300 nan 0.000 0.491 56 Y N 1.717 122.216 120.300 0.331 0.000 2.097 56 Y HA -0.112 4.437 4.550 -0.000 0.000 0.282 56 Y C -0.590 175.282 175.900 -0.046 0.000 1.152 56 Y CA 1.320 59.533 58.100 0.190 0.000 1.136 56 Y CB -2.203 36.380 38.460 0.204 0.000 0.975 56 Y HN 0.064 nan 8.280 nan 0.000 0.498 57 P HA -0.147 nan 4.420 nan 0.000 0.218 57 P C 1.304 178.591 177.300 -0.022 0.000 1.149 57 P CA 2.226 64.982 63.100 -0.574 0.000 0.817 57 P CB -0.269 30.811 31.700 -1.034 0.000 0.785 58 A N -0.367 122.489 122.820 0.059 0.000 1.855 58 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 58 A C 2.158 179.633 177.584 -0.181 0.000 1.191 58 A CA 1.271 53.257 52.037 -0.085 0.000 0.613 58 A CB -1.809 17.143 19.000 -0.079 0.000 0.829 58 A HN 0.079 nan 8.150 nan 0.000 0.442 59 F N 0.534 120.288 119.950 -0.327 0.000 2.134 59 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 59 F C 1.982 177.524 175.800 -0.428 0.000 1.097 59 F CA 1.432 59.069 58.000 -0.604 0.000 1.264 59 F CB -0.285 38.324 39.000 -0.652 0.000 1.001 59 F HN 0.175 nan 8.300 nan 0.000 0.479 60 I N -0.864 119.543 120.570 -0.272 0.000 2.127 60 I HA -0.395 3.775 4.170 -0.000 0.000 0.241 60 I C 2.637 178.544 176.117 -0.350 0.000 1.075 60 I CA 1.819 62.941 61.300 -0.298 0.000 1.334 60 I CB -0.897 36.931 38.000 -0.287 0.000 1.040 60 I HN 0.218 nan 8.210 nan 0.000 0.405 61 H N 1.226 120.044 119.070 -0.419 0.000 2.267 61 H HA -0.252 4.303 4.556 -0.000 0.000 0.291 61 H C 2.451 177.508 175.328 -0.451 0.000 1.094 61 H CA 2.597 58.348 56.048 -0.496 0.000 1.227 61 H CB -0.129 29.511 29.762 -0.203 0.000 1.351 61 H HN 0.272 nan 8.280 nan 0.000 0.483 62 I N 0.622 120.787 120.570 -0.675 0.000 2.118 62 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 62 I C 2.804 178.556 176.117 -0.609 0.000 1.070 62 I CA 1.119 62.009 61.300 -0.684 0.000 1.327 62 I CB -0.390 37.135 38.000 -0.791 0.000 1.034 62 I HN 0.245 nan 8.210 nan 0.000 0.405 63 L N 0.648 121.417 121.223 -0.757 0.000 1.978 63 L HA -0.295 4.045 4.340 -0.000 0.000 0.218 63 L C 2.909 179.495 176.870 -0.473 0.000 1.075 63 L CA 1.772 56.215 54.840 -0.661 0.000 0.767 63 L CB -1.021 40.631 42.059 -0.679 0.000 0.890 63 L HN 0.287 nan 8.230 nan 0.000 0.434 64 A N 0.778 123.471 122.820 -0.212 0.000 1.917 64 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 64 A C 2.376 179.615 177.584 -0.575 0.000 1.182 64 A CA 2.157 54.016 52.037 -0.298 0.000 0.633 64 A CB -0.689 18.218 19.000 -0.154 0.000 0.819 64 A HN 0.571 nan 8.150 nan 0.000 0.448 65 R N -0.194 120.021 120.500 -0.475 0.000 2.115 65 R HA -0.001 4.339 4.340 -0.000 0.000 0.230 65 R C 1.878 178.024 176.300 -0.257 0.000 1.111 65 R CA 1.470 57.366 56.100 -0.341 0.000 0.976 65 R CB -0.847 29.302 30.300 -0.250 0.000 0.870 65 R HN 0.476 nan 8.270 nan 0.000 0.445 66 L N 0.490 121.564 121.223 -0.248 0.000 2.042 66 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 66 L C 2.682 179.361 176.870 -0.318 0.000 1.076 66 L CA 1.227 55.929 54.840 -0.230 0.000 0.749 66 L CB -0.421 41.434 42.059 -0.340 0.000 0.893 66 L HN 0.167 nan 8.230 nan 0.000 0.432 67 M N -0.713 118.549 119.600 -0.563 0.000 2.213 67 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 67 M C 1.528 177.646 176.300 -0.304 0.000 1.062 67 M CA 1.422 56.373 55.300 -0.581 0.000 1.105 67 M CB -1.150 30.803 32.600 -1.078 0.000 1.385 67 M HN 0.261 nan 8.290 nan 0.000 0.417 68 N N -0.309 118.163 118.700 -0.380 0.000 2.314 68 N HA 0.196 4.936 4.740 -0.000 0.000 0.200 68 N C 0.759 176.148 175.510 -0.203 0.000 1.135 68 N CA 0.367 53.226 53.050 -0.319 0.000 0.835 68 N CB 0.559 38.711 38.487 -0.558 0.000 0.989 68 N HN 0.265 nan 8.380 nan 0.000 0.478 69 A N -0.511 122.178 122.820 -0.218 0.000 2.551 69 A HA 0.175 4.495 4.320 -0.000 0.000 0.252 69 A C -0.227 177.045 177.584 -0.520 0.000 1.199 69 A CA 0.062 51.891 52.037 -0.348 0.000 0.972 69 A CB 0.418 19.171 19.000 -0.411 0.000 1.153 69 A HN 0.132 nan 8.150 nan 0.000 0.559 70 H N -0.816 118.284 119.070 0.052 0.000 3.108 70 H HA 0.253 4.809 4.556 -0.000 0.000 0.329 70 H C -2.535 172.788 175.328 -0.008 0.000 0.978 70 H CA -1.498 54.590 56.048 0.067 0.000 1.413 70 H CB 1.891 31.781 29.762 0.213 0.000 1.670 70 H HN -0.017 nan 8.280 nan 0.000 0.512 71 P HA -0.141 nan 4.420 nan 0.000 0.219 71 P C 1.571 178.762 177.300 -0.181 0.000 1.150 71 P CA 0.877 63.930 63.100 -0.079 0.000 0.814 71 P CB 0.481 32.110 31.700 -0.118 0.000 0.787 72 E N -0.018 119.994 120.200 -0.313 0.000 2.284 72 E HA -0.209 4.141 4.350 -0.000 0.000 0.200 72 E C 0.879 177.135 176.600 -0.573 0.000 1.008 72 E CA 1.387 57.462 56.400 -0.541 0.000 0.829 72 E CB -1.235 27.947 29.700 -0.862 0.000 0.744 72 E HN 0.352 nan 8.360 nan 0.000 0.491 73 F N 0.337 120.207 119.950 -0.133 0.000 2.695 73 F HA 0.318 4.844 4.527 -0.000 0.000 0.303 73 F C 1.809 177.559 175.800 -0.083 0.000 1.091 73 F CA -0.325 57.595 58.000 -0.134 0.000 1.300 73 F CB 0.467 39.357 39.000 -0.183 0.000 1.071 73 F HN -0.162 nan 8.300 nan 0.000 0.578 74 R N -0.138 120.409 120.500 0.079 0.000 2.546 74 R HA 0.320 4.660 4.340 -0.000 0.000 0.320 74 R C 0.160 176.484 176.300 0.040 0.000 1.021 74 R CA -0.088 56.094 56.100 0.137 0.000 1.088 74 R CB 0.234 30.600 30.300 0.111 0.000 1.278 74 R HN 0.270 nan 8.270 nan 0.000 0.557 75 M N 0.616 120.188 119.600 -0.046 0.000 2.283 75 M HA 0.471 4.951 4.480 -0.000 0.000 0.314 75 M C -0.039 176.268 176.300 0.011 0.000 1.153 75 M CA -0.165 55.046 55.300 -0.148 0.000 1.084 75 M CB 1.589 34.062 32.600 -0.212 0.000 1.468 75 M HN 0.112 nan 8.290 nan 0.000 0.474 76 A N 1.707 124.471 122.820 -0.094 0.000 2.586 76 A HA 0.700 5.020 4.320 -0.000 0.000 0.291 76 A C -1.789 175.767 177.584 -0.047 0.000 1.062 76 A CA -0.802 51.260 52.037 0.042 0.000 0.666 76 A CB 1.354 20.329 19.000 -0.042 0.000 1.281 76 A HN 0.739 nan 8.150 nan 0.000 0.421 77 M N 1.526 121.106 119.600 -0.034 0.000 2.080 77 M HA 0.461 4.941 4.480 -0.000 0.000 0.350 77 M C -0.322 175.916 176.300 -0.104 0.000 1.173 77 M CA 0.332 55.601 55.300 -0.052 0.000 1.052 77 M CB 0.284 32.854 32.600 -0.050 0.000 1.577 77 M HN 0.529 nan 8.290 nan 0.000 0.455 78 K N 4.521 124.819 120.400 -0.169 0.000 2.535 78 K HA 0.224 4.544 4.320 -0.000 0.000 0.253 78 K C -1.034 175.496 176.600 -0.117 0.000 0.953 78 K CA -0.343 55.829 56.287 -0.192 0.000 0.863 78 K CB 0.818 33.041 32.500 -0.463 0.000 1.111 78 K HN 0.814 nan 8.250 nan 0.000 0.431 79 D N 3.978 124.348 120.400 -0.050 0.000 2.810 79 D HA -0.221 4.419 4.640 -0.000 0.000 0.224 79 D C 0.708 177.001 176.300 -0.012 0.000 1.222 79 D CA 1.475 55.466 54.000 -0.015 0.000 0.698 79 D CB -1.002 39.800 40.800 0.004 0.000 0.961 79 D HN 1.121 nan 8.370 nan 0.000 0.403 80 G N 0.163 108.959 108.800 -0.008 0.000 2.196 80 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.268 80 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.268 80 G C 0.128 175.039 174.900 0.017 0.000 0.975 80 G CA 0.972 46.079 45.100 0.013 0.000 0.648 80 G HN 0.619 nan 8.290 nan 0.000 0.538 81 E N -0.375 119.815 120.200 -0.017 0.000 2.221 81 E HA 0.638 4.988 4.350 -0.000 0.000 0.268 81 E C -0.568 175.993 176.600 -0.065 0.000 0.933 81 E CA -1.228 55.157 56.400 -0.025 0.000 0.809 81 E CB 2.329 32.008 29.700 -0.035 0.000 1.190 81 E HN 0.167 nan 8.360 nan 0.000 0.406 82 L N 2.015 123.199 121.223 -0.065 0.000 2.349 82 L HA 0.325 4.665 4.340 -0.000 0.000 0.275 82 L C -0.879 175.836 176.870 -0.259 0.000 1.115 82 L CA -0.154 54.613 54.840 -0.121 0.000 0.820 82 L CB 1.171 43.104 42.059 -0.210 0.000 1.135 82 L HN 0.376 nan 8.230 nan 0.000 0.445 83 V N 5.504 125.206 119.914 -0.353 0.000 3.159 83 V HA 0.495 4.615 4.120 -0.000 0.000 0.308 83 V C -0.730 175.042 176.094 -0.536 0.000 1.190 83 V CA -0.606 61.429 62.300 -0.441 0.000 1.037 83 V CB 2.506 33.940 31.823 -0.648 0.000 1.060 83 V HN 0.584 nan 8.190 nan 0.000 0.437 84 I N 1.804 122.117 120.570 -0.429 0.000 2.466 84 I HA 0.298 4.468 4.170 -0.000 0.000 0.279 84 I C -0.658 175.358 176.117 -0.168 0.000 1.033 84 I CA -0.152 60.942 61.300 -0.343 0.000 1.123 84 I CB 1.111 38.968 38.000 -0.237 0.000 1.237 84 I HN 0.605 nan 8.210 nan 0.000 0.460 85 W N 5.256 126.548 121.300 -0.013 0.000 2.377 85 W HA -0.041 4.619 4.660 -0.000 0.000 0.341 85 W C 1.078 177.585 176.519 -0.019 0.000 1.240 85 W CA -0.594 56.756 57.345 0.009 0.000 1.311 85 W CB 0.440 29.873 29.460 -0.046 0.000 1.175 85 W HN 0.511 nan 8.180 nan 0.000 0.571 86 D N 0.849 121.412 120.400 0.271 0.000 2.224 86 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 86 D C 0.815 177.161 176.300 0.076 0.000 0.965 86 D CA 1.230 55.306 54.000 0.128 0.000 0.852 86 D CB 0.071 40.937 40.800 0.111 0.000 0.947 86 D HN 0.256 nan 8.370 nan 0.000 0.494 87 S N -0.894 114.839 115.700 0.056 0.000 2.638 87 S HA 0.649 5.119 4.470 -0.000 0.000 0.274 87 S C -0.696 173.730 174.600 -0.290 0.000 1.157 87 S CA -0.957 57.169 58.200 -0.122 0.000 0.826 87 S CB 2.337 65.457 63.200 -0.134 0.000 1.139 87 S HN -0.037 nan 8.310 nan 0.000 0.474 88 V N -1.078 118.584 119.914 -0.419 0.000 2.962 88 V HA 0.737 4.857 4.120 -0.000 0.000 0.313 88 V C -1.300 174.565 176.094 -0.383 0.000 1.099 88 V CA -0.761 61.301 62.300 -0.396 0.000 0.971 88 V CB 1.683 33.484 31.823 -0.037 0.000 1.028 88 V HN 1.063 nan 8.190 nan 0.000 0.430 89 H N 2.150 121.269 119.070 0.080 0.000 2.538 89 H HA 0.583 5.139 4.556 -0.000 0.000 0.353 89 H C -2.753 172.583 175.328 0.013 0.000 1.109 89 H CA -1.976 54.171 56.048 0.164 0.000 1.192 89 H CB 2.548 32.422 29.762 0.188 0.000 1.555 89 H HN 0.530 nan 8.280 nan 0.000 0.518 90 P HA 0.019 nan 4.420 nan 0.000 0.271 90 P C -0.193 177.033 177.300 -0.124 0.000 1.218 90 P CA -0.179 62.621 63.100 -0.501 0.000 0.780 90 P CB 0.885 32.517 31.700 -0.113 0.000 0.901 91 C N 6.010 125.122 119.300 -0.313 0.000 2.356 91 C HA 0.657 5.117 4.460 -0.000 0.000 0.324 91 C C -0.791 174.204 174.990 0.010 0.000 1.167 91 C CA -0.471 58.456 59.018 -0.152 0.000 1.420 91 C CB -1.636 25.907 27.740 -0.328 0.000 2.036 91 C HN 0.604 nan 8.230 nan 0.000 0.435 92 Y N 2.701 123.061 120.300 0.100 0.000 2.598 92 Y HA 0.829 5.379 4.550 -0.000 0.000 0.340 92 Y C 0.259 176.309 175.900 0.250 0.000 1.038 92 Y CA -0.936 57.268 58.100 0.172 0.000 1.100 92 Y CB 0.436 38.938 38.460 0.069 0.000 1.281 92 Y HN 0.540 nan 8.280 nan 0.000 0.488 93 T N -0.611 114.253 114.554 0.517 0.000 2.918 93 T HA 0.730 5.080 4.350 -0.000 0.000 0.283 93 T C -0.805 174.206 174.700 0.518 0.000 1.001 93 T CA -0.675 61.673 62.100 0.413 0.000 1.041 93 T CB 1.471 70.495 68.868 0.261 0.000 1.028 93 T HN 0.645 nan 8.240 nan 0.000 0.511 94 V N 2.293 122.438 119.914 0.385 0.000 2.709 94 V HA 0.557 4.677 4.120 -0.000 0.000 0.308 94 V C -1.077 175.118 176.094 0.168 0.000 1.062 94 V CA -1.009 61.473 62.300 0.303 0.000 0.901 94 V CB 1.765 33.724 31.823 0.227 0.000 1.003 94 V HN 0.930 nan 8.190 nan 0.000 0.425 95 F N 4.454 124.398 119.950 -0.009 0.000 2.421 95 F HA 0.579 5.105 4.527 -0.000 0.000 0.337 95 F C 0.232 175.935 175.800 -0.161 0.000 1.105 95 F CA -0.532 57.452 58.000 -0.027 0.000 1.049 95 F CB 1.017 40.118 39.000 0.168 0.000 1.139 95 F HN 0.549 nan 8.300 nan 0.000 0.479 96 H N 5.738 124.521 119.070 -0.479 0.000 2.641 96 H HA 0.161 4.716 4.556 -0.000 0.000 0.295 96 H C 0.731 175.577 175.328 -0.803 0.000 1.070 96 H CA -0.213 55.553 56.048 -0.469 0.000 1.257 96 H CB 1.049 30.665 29.762 -0.243 0.000 1.393 96 H HN 0.797 nan 8.280 nan 0.000 0.464 97 E N 1.772 121.746 120.200 -0.378 0.000 2.118 97 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 97 E C 2.057 178.566 176.600 -0.152 0.000 0.992 97 E CA 1.186 57.448 56.400 -0.231 0.000 0.804 97 E CB 0.345 30.072 29.700 0.046 0.000 0.741 97 E HN 0.668 nan 8.360 nan 0.000 0.458 98 Q N 0.029 119.767 119.800 -0.103 0.000 2.163 98 Q HA -0.076 4.264 4.340 -0.000 0.000 0.198 98 Q C 1.799 177.763 176.000 -0.060 0.000 0.954 98 Q CA 1.764 57.535 55.803 -0.053 0.000 0.851 98 Q CB -0.066 28.654 28.738 -0.030 0.000 0.928 98 Q HN 0.209 nan 8.270 nan 0.000 0.459 99 T N -1.686 112.816 114.554 -0.086 0.000 3.100 99 T HA 0.142 4.492 4.350 -0.000 0.000 0.253 99 T C -0.048 174.629 174.700 -0.040 0.000 1.118 99 T CA 0.372 62.437 62.100 -0.059 0.000 1.058 99 T CB -0.085 68.743 68.868 -0.067 0.000 0.953 99 T HN 0.486 nan 8.240 nan 0.000 0.515 100 E N 1.688 121.813 120.200 -0.126 0.000 2.360 100 E HA -0.178 4.172 4.350 -0.000 0.000 0.238 100 E C 0.012 176.701 176.600 0.147 0.000 1.186 100 E CA 0.643 57.038 56.400 -0.010 0.000 0.719 100 E CB -2.072 27.722 29.700 0.156 0.000 1.236 100 E HN 0.872 nan 8.360 nan 0.000 0.386 101 T N -2.343 112.248 114.554 0.061 0.000 2.888 101 T HA 0.783 5.133 4.350 -0.000 0.000 0.288 101 T C -0.247 174.681 174.700 0.380 0.000 1.063 101 T CA -0.896 61.345 62.100 0.235 0.000 1.010 101 T CB 1.823 70.746 68.868 0.092 0.000 1.214 101 T HN 0.263 nan 8.240 nan 0.000 0.533 102 F N -0.913 119.210 119.950 0.288 0.000 2.654 102 F HA 0.916 5.443 4.527 -0.000 0.000 0.334 102 F C -0.866 175.093 175.800 0.265 0.000 1.078 102 F CA -1.062 57.063 58.000 0.209 0.000 0.986 102 F CB 1.453 40.648 39.000 0.325 0.000 1.362 102 F HN 0.683 nan 8.300 nan 0.000 0.498 103 S N -0.142 115.726 115.700 0.280 0.000 2.595 103 S HA 0.643 5.113 4.470 -0.000 0.000 0.281 103 S C -1.410 173.297 174.600 0.178 0.000 1.117 103 S CA -0.887 57.403 58.200 0.151 0.000 0.873 103 S CB 1.766 65.076 63.200 0.184 0.000 1.108 103 S HN 0.674 nan 8.310 nan 0.000 0.477 104 S N 1.503 117.052 115.700 -0.252 0.000 2.474 104 S HA 0.604 5.073 4.470 -0.000 0.000 0.321 104 S C -1.095 173.247 174.600 -0.430 0.000 1.080 104 S CA -0.467 57.503 58.200 -0.383 0.000 1.106 104 S CB 0.336 63.024 63.200 -0.853 0.000 0.984 104 S HN 0.429 nan 8.310 nan 0.000 0.464 105 L N 5.059 126.031 121.223 -0.418 0.000 2.334 105 L HA 0.691 5.031 4.340 -0.000 0.000 0.276 105 L C -0.431 176.031 176.870 -0.680 0.000 1.014 105 L CA -0.435 54.070 54.840 -0.560 0.000 0.815 105 L CB 0.974 42.642 42.059 -0.652 0.000 1.268 105 L HN 0.716 nan 8.230 nan 0.000 0.428 106 W N 2.178 123.237 121.300 -0.401 0.000 2.576 106 W HA 0.831 5.490 4.660 -0.000 0.000 0.360 106 W C -1.268 175.230 176.519 -0.036 0.000 1.109 106 W CA -1.062 56.157 57.345 -0.211 0.000 1.237 106 W CB 1.333 30.727 29.460 -0.110 0.000 1.369 106 W HN 0.431 nan 8.180 nan 0.000 0.609 107 S N 1.025 117.030 115.700 0.509 0.000 2.668 107 S HA 0.069 4.539 4.470 -0.000 0.000 0.277 107 S C -0.749 174.206 174.600 0.591 0.000 1.170 107 S CA -0.669 57.773 58.200 0.403 0.000 0.994 107 S CB 1.676 65.143 63.200 0.444 0.000 1.051 107 S HN 0.463 nan 8.310 nan 0.000 0.484 108 E N 2.230 122.675 120.200 0.408 0.000 2.729 108 E HA -0.110 4.240 4.350 -0.000 0.000 0.246 108 E C -0.719 176.204 176.600 0.538 0.000 0.984 108 E CA 0.464 56.989 56.400 0.208 0.000 0.951 108 E CB 0.221 29.980 29.700 0.098 0.000 0.914 108 E HN 0.561 nan 8.360 nan 0.000 0.509 109 Y N 3.759 124.442 120.300 0.639 0.000 2.597 109 Y HA 0.018 4.567 4.550 -0.000 0.000 0.336 109 Y C -0.416 175.791 175.900 0.511 0.000 1.216 109 Y CA 0.579 59.034 58.100 0.591 0.000 1.463 109 Y CB 0.460 39.230 38.460 0.517 0.000 1.303 109 Y HN 0.555 nan 8.280 nan 0.000 0.576 110 H N 3.561 122.277 119.070 -0.590 0.000 2.974 110 H HA 0.229 4.785 4.556 -0.000 0.000 0.366 110 H C 0.383 175.279 175.328 -0.719 0.000 1.155 110 H CA -0.632 55.112 56.048 -0.507 0.000 1.186 110 H CB 1.355 31.076 29.762 -0.068 0.000 1.799 110 H HN 0.704 nan 8.280 nan 0.000 0.541 111 D N 1.420 121.480 120.400 -0.566 0.000 2.104 111 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 111 D C 0.050 176.455 176.300 0.176 0.000 0.994 111 D CA 1.516 55.440 54.000 -0.126 0.000 0.830 111 D CB -0.023 40.704 40.800 -0.122 0.000 0.959 111 D HN 0.616 nan 8.370 nan 0.000 0.452 112 D N -0.709 119.838 120.400 0.244 0.000 2.383 112 D HA -0.082 4.558 4.640 -0.000 0.000 0.252 112 D C 0.872 177.251 176.300 0.133 0.000 1.166 112 D CA -0.232 53.917 54.000 0.248 0.000 0.879 112 D CB 0.371 41.318 40.800 0.245 0.000 1.164 112 D HN -0.160 nan 8.370 nan 0.000 0.462 113 F N 4.754 124.634 119.950 -0.116 0.000 2.102 113 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 113 F C 1.929 177.609 175.800 -0.200 0.000 1.105 113 F CA 1.438 59.153 58.000 -0.476 0.000 1.239 113 F CB -0.008 38.899 39.000 -0.156 0.000 0.991 113 F HN 0.414 nan 8.300 nan 0.000 0.474 114 R N -0.192 120.121 120.500 -0.312 0.000 2.081 114 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 114 R C 2.369 178.474 176.300 -0.324 0.000 1.131 114 R CA 1.406 57.263 56.100 -0.404 0.000 0.960 114 R CB -0.664 29.573 30.300 -0.105 0.000 0.856 114 R HN 0.420 nan 8.270 nan 0.000 0.436 115 Q N -0.068 119.613 119.800 -0.199 0.000 2.096 115 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 115 Q C 1.923 177.831 176.000 -0.154 0.000 0.982 115 Q CA 1.636 57.338 55.803 -0.169 0.000 0.850 115 Q CB -0.137 28.455 28.738 -0.244 0.000 0.901 115 Q HN 0.286 nan 8.270 nan 0.000 0.422 116 F N 0.568 120.346 119.950 -0.285 0.000 2.146 116 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 116 F C 2.023 177.674 175.800 -0.248 0.000 1.096 116 F CA 0.758 58.640 58.000 -0.197 0.000 1.275 116 F CB -0.365 38.566 39.000 -0.116 0.000 1.008 116 F HN 0.011 nan 8.300 nan 0.000 0.480 117 L N 0.243 121.102 121.223 -0.607 0.000 2.043 117 L HA -0.323 4.016 4.340 -0.000 0.000 0.212 117 L C 2.763 179.441 176.870 -0.320 0.000 1.075 117 L CA 2.177 56.660 54.840 -0.595 0.000 0.752 117 L CB -0.899 40.733 42.059 -0.712 0.000 0.891 117 L HN 0.432 nan 8.230 nan 0.000 0.432 118 H N 0.183 119.055 119.070 -0.330 0.000 2.261 118 H HA -0.188 4.367 4.556 -0.000 0.000 0.301 118 H C 2.381 177.594 175.328 -0.192 0.000 1.067 118 H CA 2.179 58.102 56.048 -0.208 0.000 1.297 118 H CB -0.094 29.562 29.762 -0.178 0.000 1.377 118 H HN 0.289 nan 8.280 nan 0.000 0.492 119 I N 0.381 120.686 120.570 -0.442 0.000 2.103 119 I HA -0.413 3.757 4.170 -0.000 0.000 0.241 119 I C 2.686 178.581 176.117 -0.369 0.000 1.036 119 I CA 2.236 63.295 61.300 -0.402 0.000 1.300 119 I CB -0.752 37.089 38.000 -0.264 0.000 1.010 119 I HN 0.368 nan 8.210 nan 0.000 0.406 120 Y N 1.336 121.229 120.300 -0.677 0.000 2.274 120 Y HA -0.273 4.277 4.550 -0.000 0.000 0.290 120 Y C 2.676 178.398 175.900 -0.297 0.000 1.145 120 Y CA 1.833 59.612 58.100 -0.535 0.000 1.203 120 Y CB -0.132 37.851 38.460 -0.796 0.000 0.984 120 Y HN 0.085 nan 8.280 nan 0.000 0.533 121 S N 0.528 116.166 115.700 -0.104 0.000 2.368 121 S HA -0.255 4.215 4.470 -0.000 0.000 0.225 121 S C 1.760 176.225 174.600 -0.225 0.000 1.030 121 S CA 1.665 59.781 58.200 -0.140 0.000 0.999 121 S CB -0.343 62.840 63.200 -0.028 0.000 0.844 121 S HN 0.624 nan 8.310 nan 0.000 0.459 122 Q N 0.614 120.239 119.800 -0.292 0.000 2.084 122 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 122 Q C 1.556 177.439 176.000 -0.195 0.000 0.978 122 Q CA 1.273 56.926 55.803 -0.250 0.000 0.844 122 Q CB -0.201 28.352 28.738 -0.310 0.000 0.898 122 Q HN 0.465 nan 8.270 nan 0.000 0.426 123 D N -0.092 120.182 120.400 -0.209 0.000 2.123 123 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 123 D C 2.012 178.273 176.300 -0.065 0.000 0.976 123 D CA 0.745 54.696 54.000 -0.081 0.000 0.831 123 D CB -0.007 40.687 40.800 -0.177 0.000 0.974 123 D HN 0.023 nan 8.370 nan 0.000 0.469 124 V N 1.559 121.321 119.914 -0.254 0.000 2.407 124 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 124 V C 2.518 178.548 176.094 -0.108 0.000 1.055 124 V CA 1.742 63.915 62.300 -0.211 0.000 1.049 124 V CB -0.637 30.921 31.823 -0.443 0.000 0.662 124 V HN 0.162 nan 8.190 nan 0.000 0.455 125 A N -1.375 121.368 122.820 -0.128 0.000 1.902 125 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 125 A C 2.335 179.832 177.584 -0.144 0.000 1.181 125 A CA 2.224 54.200 52.037 -0.102 0.000 0.623 125 A CB -1.086 17.859 19.000 -0.091 0.000 0.818 125 A HN 0.582 nan 8.150 nan 0.000 0.443 126 C N -2.679 116.494 119.300 -0.212 0.000 2.457 126 C HA 0.000 4.460 4.460 -0.000 0.000 0.278 126 C C 2.074 176.693 174.990 -0.618 0.000 1.309 126 C CA 0.903 59.655 59.018 -0.443 0.000 1.735 126 C CB -1.235 26.107 27.740 -0.663 0.000 1.992 126 C HN 0.723 nan 8.230 nan 0.000 0.493 127 Y N -0.440 119.802 120.300 -0.097 0.000 2.500 127 Y HA 0.262 4.812 4.550 -0.000 0.000 0.246 127 Y C 2.287 178.179 175.900 -0.012 0.000 1.146 127 Y CA 0.423 58.483 58.100 -0.067 0.000 1.230 127 Y CB -0.861 37.536 38.460 -0.105 0.000 1.214 127 Y HN 0.229 nan 8.280 nan 0.000 0.526 128 G N 0.785 109.646 108.800 0.101 0.000 2.606 128 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.221 128 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.221 128 G C 1.450 176.461 174.900 0.186 0.000 1.152 128 G CA 1.815 46.986 45.100 0.118 0.000 0.765 128 G HN 0.332 nan 8.290 nan 0.000 0.595 129 E N -0.195 120.066 120.200 0.102 0.000 2.400 129 E HA 0.075 4.425 4.350 -0.000 0.000 0.195 129 E C 0.889 177.479 176.600 -0.016 0.000 1.012 129 E CA -0.453 55.978 56.400 0.053 0.000 0.875 129 E CB 0.030 29.724 29.700 -0.009 0.000 0.859 129 E HN 0.280 nan 8.360 nan 0.000 0.498 130 N N 1.016 119.747 118.700 0.053 0.000 2.438 130 N HA -0.046 4.694 4.740 -0.000 0.000 0.267 130 N C 0.255 175.733 175.510 -0.053 0.000 1.222 130 N CA 0.255 53.321 53.050 0.027 0.000 0.930 130 N CB 0.578 39.152 38.487 0.145 0.000 1.083 130 N HN 0.145 nan 8.380 nan 0.000 0.476 131 L N 2.084 123.209 121.223 -0.164 0.000 2.599 131 L HA 0.176 4.516 4.340 -0.000 0.000 0.230 131 L C 1.223 178.062 176.870 -0.051 0.000 1.141 131 L CA -0.244 54.455 54.840 -0.235 0.000 0.877 131 L CB -0.561 41.337 42.059 -0.268 0.000 1.009 131 L HN 0.453 nan 8.230 nan 0.000 0.447 132 A N -0.591 122.244 122.820 0.025 0.000 2.520 132 A HA -0.129 4.191 4.320 -0.000 0.000 0.235 132 A C 0.979 178.641 177.584 0.129 0.000 1.065 132 A CA -0.030 52.058 52.037 0.086 0.000 0.764 132 A CB -0.026 19.042 19.000 0.112 0.000 1.002 132 A HN 0.290 nan 8.150 nan 0.000 0.502 133 Y N 1.854 122.150 120.300 -0.007 0.000 2.114 133 Y HA -0.167 4.383 4.550 -0.000 0.000 0.282 133 Y C 0.340 176.134 175.900 -0.177 0.000 1.165 133 Y CA 1.676 59.722 58.100 -0.090 0.000 1.148 133 Y CB -0.285 38.198 38.460 0.038 0.000 0.972 133 Y HN 0.509 nan 8.280 nan 0.000 0.504 134 F N 0.741 120.659 119.950 -0.053 0.000 2.389 134 F HA 0.343 4.870 4.527 -0.000 0.000 0.327 134 F C -1.660 174.117 175.800 -0.039 0.000 1.204 134 F CA -2.373 55.570 58.000 -0.096 0.000 1.209 134 F CB 0.710 39.631 39.000 -0.132 0.000 1.460 134 F HN -0.105 nan 8.300 nan 0.000 0.537 135 P HA -0.240 nan 4.420 nan 0.000 0.218 135 P C 0.871 178.100 177.300 -0.119 0.000 1.152 135 P CA 1.736 64.853 63.100 0.028 0.000 0.857 135 P CB 0.135 31.871 31.700 0.059 0.000 0.787 136 K N -1.587 118.649 120.400 -0.273 0.000 2.514 136 K HA 0.461 4.781 4.320 -0.000 0.000 0.207 136 K C 0.648 177.346 176.600 0.164 0.000 1.035 136 K CA 0.016 56.091 56.287 -0.353 0.000 1.113 136 K CB -0.124 31.705 32.500 -1.119 0.000 0.846 136 K HN 0.104 nan 8.250 nan 0.000 0.491 137 G N 1.194 110.159 108.800 0.274 0.000 2.782 137 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.228 137 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.228 137 G C -0.544 174.667 174.900 0.518 0.000 1.372 137 G CA -0.259 45.062 45.100 0.368 0.000 0.862 137 G HN 0.659 nan 8.290 nan 0.000 0.547 138 F N -0.631 119.302 119.950 -0.028 0.000 2.507 138 F HA 0.812 5.339 4.527 -0.000 0.000 0.325 138 F C 0.450 176.077 175.800 -0.288 0.000 1.116 138 F CA -1.476 56.413 58.000 -0.185 0.000 0.930 138 F CB 1.267 40.041 39.000 -0.376 0.000 1.146 138 F HN 0.747 nan 8.300 nan 0.000 0.447 139 I N 0.177 120.363 120.570 -0.641 0.000 2.947 139 I HA 0.485 4.654 4.170 -0.000 0.000 0.314 139 I C 0.343 176.054 176.117 -0.677 0.000 1.028 139 I CA -0.929 59.905 61.300 -0.776 0.000 1.077 139 I CB 1.831 39.252 38.000 -0.964 0.000 1.274 139 I HN 0.727 nan 8.210 nan 0.000 0.485 140 E N 1.175 120.978 120.200 -0.662 0.000 2.318 140 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 140 E C -0.267 175.939 176.600 -0.657 0.000 0.998 140 E CA 0.379 56.451 56.400 -0.546 0.000 0.859 140 E CB -0.226 29.223 29.700 -0.419 0.000 0.812 140 E HN 0.723 nan 8.360 nan 0.000 0.492 141 N N 1.475 119.600 118.700 -0.958 0.000 3.301 141 N HA 0.189 4.929 4.740 -0.000 0.000 0.289 141 N C -0.643 174.592 175.510 -0.457 0.000 1.343 141 N CA 0.021 52.452 53.050 -1.032 0.000 1.136 141 N CB 0.053 37.633 38.487 -1.512 0.000 1.402 141 N HN -0.023 nan 8.380 nan 0.000 0.516 142 M N 0.850 120.276 119.600 -0.290 0.000 2.528 142 M HA 0.547 5.027 4.480 -0.000 0.000 0.321 142 M C -0.557 175.664 176.300 -0.132 0.000 1.153 142 M CA -1.156 53.983 55.300 -0.269 0.000 0.951 142 M CB 1.885 34.209 32.600 -0.459 0.000 1.705 142 M HN 0.302 nan 8.290 nan 0.000 0.451 143 F N -0.667 119.126 119.950 -0.262 0.000 2.594 143 F HA 0.916 5.442 4.527 -0.000 0.000 0.335 143 F C -1.517 174.139 175.800 -0.240 0.000 1.058 143 F CA -1.212 56.694 58.000 -0.156 0.000 0.981 143 F CB 0.936 39.927 39.000 -0.015 0.000 1.289 143 F HN 0.289 nan 8.300 nan 0.000 0.490 144 F N 0.623 120.690 119.950 0.195 0.000 2.507 144 F HA 0.735 5.262 4.527 -0.000 0.000 0.327 144 F C -0.592 175.343 175.800 0.225 0.000 1.068 144 F CA -1.233 56.845 58.000 0.129 0.000 0.965 144 F CB 2.158 41.299 39.000 0.235 0.000 1.192 144 F HN 0.328 nan 8.300 nan 0.000 0.476 145 V N 1.502 121.647 119.914 0.385 0.000 2.610 145 V HA 0.377 4.497 4.120 -0.000 0.000 0.298 145 V C -1.059 175.271 176.094 0.393 0.000 1.067 145 V CA -0.870 61.672 62.300 0.402 0.000 0.894 145 V CB 1.684 33.684 31.823 0.294 0.000 1.015 145 V HN 0.778 nan 8.190 nan 0.000 0.432 146 S N 3.337 119.223 115.700 0.309 0.000 2.454 146 S HA 0.823 5.293 4.470 -0.000 0.000 0.306 146 S C 0.224 174.909 174.600 0.141 0.000 1.100 146 S CA -0.443 57.864 58.200 0.177 0.000 1.087 146 S CB 1.870 65.072 63.200 0.004 0.000 1.019 146 S HN 1.091 nan 8.310 nan 0.000 0.480 147 A N 2.460 125.327 122.820 0.079 0.000 2.327 147 A HA 0.657 4.977 4.320 -0.000 0.000 0.283 147 A C 0.250 177.685 177.584 -0.248 0.000 1.127 147 A CA -0.530 51.426 52.037 -0.135 0.000 0.810 147 A CB 0.062 18.816 19.000 -0.411 0.000 1.066 147 A HN 0.710 nan 8.150 nan 0.000 0.492 148 N N 2.003 120.536 118.700 -0.280 0.000 2.726 148 N HA 0.324 5.064 4.740 -0.000 0.000 0.253 148 N C -2.682 172.569 175.510 -0.432 0.000 1.530 148 N CA -1.489 51.409 53.050 -0.253 0.000 0.772 148 N CB 1.227 39.771 38.487 0.095 0.000 1.220 148 N HN 0.137 nan 8.380 nan 0.000 0.508 149 P HA 0.100 nan 4.420 nan 0.000 0.233 149 P C 0.853 177.715 177.300 -0.730 0.000 1.167 149 P CA 0.599 63.173 63.100 -0.878 0.000 0.770 149 P CB 0.082 31.094 31.700 -1.147 0.000 0.837 150 W N -1.012 120.222 121.300 -0.110 0.000 2.658 150 W HA 0.178 4.838 4.660 -0.000 0.000 0.263 150 W C 0.021 176.512 176.519 -0.046 0.000 1.274 150 W CA 0.351 57.641 57.345 -0.091 0.000 1.343 150 W CB -0.169 29.236 29.460 -0.092 0.000 1.106 150 W HN -0.276 nan 8.180 nan 0.000 0.615 151 V N 0.552 120.574 119.914 0.180 0.000 2.735 151 V HA 0.250 4.370 4.120 -0.000 0.000 0.310 151 V C 0.134 176.270 176.094 0.070 0.000 1.061 151 V CA -0.756 61.654 62.300 0.183 0.000 0.913 151 V CB 1.880 33.905 31.823 0.338 0.000 1.005 151 V HN -0.235 nan 8.190 nan 0.000 0.428 152 S N 4.741 120.412 115.700 -0.048 0.000 3.681 152 S HA 0.423 4.893 4.470 -0.000 0.000 0.203 152 S C -0.315 174.163 174.600 -0.202 0.000 1.408 152 S CA -0.423 57.638 58.200 -0.231 0.000 0.942 152 S CB -0.789 62.163 63.200 -0.414 0.000 1.437 152 S HN 0.571 nan 8.310 nan 0.000 0.482 153 F N -0.685 119.278 119.950 0.021 0.000 2.384 153 F HA 0.506 5.033 4.527 -0.000 0.000 0.338 153 F C 1.276 177.115 175.800 0.065 0.000 1.103 153 F CA -0.900 57.130 58.000 0.050 0.000 1.157 153 F CB 0.178 39.256 39.000 0.131 0.000 1.167 153 F HN 0.023 nan 8.300 nan 0.000 0.529 154 T N 0.720 115.425 114.554 0.251 0.000 3.088 154 T HA 0.063 4.413 4.350 -0.000 0.000 0.259 154 T C 0.106 175.012 174.700 0.343 0.000 1.122 154 T CA 1.041 63.278 62.100 0.227 0.000 1.095 154 T CB -0.344 68.601 68.868 0.128 0.000 0.930 154 T HN 0.640 nan 8.240 nan 0.000 0.508 155 S N -0.038 115.939 115.700 0.462 0.000 2.562 155 S HA 0.603 5.073 4.470 -0.000 0.000 0.274 155 S C -2.050 172.577 174.600 0.045 0.000 1.160 155 S CA -0.778 57.579 58.200 0.262 0.000 0.933 155 S CB 0.892 64.150 63.200 0.098 0.000 1.100 155 S HN 0.264 nan 8.310 nan 0.000 0.468 156 F N 5.426 125.247 119.950 -0.216 0.000 2.579 156 F HA 0.578 5.105 4.527 -0.000 0.000 0.325 156 F C -1.420 174.273 175.800 -0.178 0.000 1.162 156 F CA -0.434 57.287 58.000 -0.464 0.000 0.946 156 F CB 1.151 39.481 39.000 -1.116 0.000 1.211 156 F HN 0.646 nan 8.300 nan 0.000 0.447 157 D N 6.373 126.524 120.400 -0.415 0.000 2.753 157 D HA 0.254 4.894 4.640 -0.000 0.000 0.224 157 D C -1.595 174.638 176.300 -0.112 0.000 1.213 157 D CA -0.541 53.426 54.000 -0.054 0.000 0.833 157 D CB 2.681 43.481 40.800 0.001 0.000 1.607 157 D HN 0.518 nan 8.370 nan 0.000 0.463 158 L N 1.374 122.658 121.223 0.102 0.000 2.276 158 L HA 0.284 4.624 4.340 -0.000 0.000 0.286 158 L C 0.343 177.247 176.870 0.057 0.000 1.061 158 L CA -0.449 54.456 54.840 0.109 0.000 0.807 158 L CB 0.842 43.017 42.059 0.194 0.000 1.177 158 L HN 0.473 nan 8.230 nan 0.000 0.429 159 N N 4.299 123.009 118.700 0.016 0.000 2.816 159 N HA 0.170 4.910 4.740 -0.000 0.000 0.236 159 N C -0.892 174.624 175.510 0.010 0.000 1.076 159 N CA -0.618 52.443 53.050 0.018 0.000 0.902 159 N CB 1.145 39.630 38.487 -0.002 0.000 1.149 159 N HN 0.275 nan 8.380 nan 0.000 0.506 160 V N 3.110 123.034 119.914 0.017 0.000 2.540 160 V HA -0.016 4.104 4.120 -0.000 0.000 0.297 160 V C 1.709 177.789 176.094 -0.022 0.000 1.024 160 V CA 0.296 62.574 62.300 -0.035 0.000 1.105 160 V CB 0.699 32.483 31.823 -0.064 0.000 0.938 160 V HN 0.799 nan 8.190 nan 0.000 0.482 161 A N 5.012 127.810 122.820 -0.036 0.000 1.902 161 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 161 A C 0.869 178.449 177.584 -0.006 0.000 1.181 161 A CA 1.427 53.454 52.037 -0.017 0.000 0.623 161 A CB -0.404 18.583 19.000 -0.021 0.000 0.818 161 A HN 0.904 nan 8.150 nan 0.000 0.443 162 N N -0.669 118.017 118.700 -0.023 0.000 2.491 162 N HA 0.517 5.257 4.740 -0.000 0.000 0.274 162 N C -0.002 175.524 175.510 0.026 0.000 1.023 162 N CA -0.052 52.999 53.050 0.002 0.000 0.902 162 N CB 1.504 39.981 38.487 -0.017 0.000 1.267 162 N HN 0.430 nan 8.380 nan 0.000 0.503 163 M N -2.114 117.559 119.600 0.122 0.000 2.313 163 M HA 0.402 4.882 4.480 -0.000 0.000 0.273 163 M C -0.702 175.814 176.300 0.359 0.000 1.049 163 M CA -0.295 55.172 55.300 0.278 0.000 1.004 163 M CB 0.288 33.058 32.600 0.284 0.000 1.461 163 M HN 0.029 nan 8.290 nan 0.000 0.514 164 D N 4.637 125.151 120.400 0.190 0.000 2.854 164 D HA -0.075 4.565 4.640 -0.000 0.000 0.243 164 D C 0.257 176.509 176.300 -0.080 0.000 1.243 164 D CA 1.074 55.124 54.000 0.084 0.000 0.883 164 D CB -0.085 40.737 40.800 0.037 0.000 1.145 164 D HN 0.433 nan 8.370 nan 0.000 0.555 165 N N 1.496 119.974 118.700 -0.370 0.000 2.681 165 N HA -0.301 4.438 4.740 -0.000 0.000 0.250 165 N C -0.082 174.844 175.510 -0.973 0.000 1.133 165 N CA 0.379 52.725 53.050 -1.173 0.000 0.732 165 N CB -1.480 36.597 38.487 -0.684 0.000 1.107 165 N HN 0.384 nan 8.380 nan 0.000 0.559 166 F N 1.351 121.059 119.950 -0.403 0.000 2.567 166 F HA 0.279 4.806 4.527 -0.000 0.000 0.352 166 F C 0.321 176.288 175.800 0.277 0.000 1.229 166 F CA -0.901 57.092 58.000 -0.012 0.000 1.228 166 F CB -0.385 38.699 39.000 0.140 0.000 1.568 166 F HN -0.122 nan 8.300 nan 0.000 0.634 167 F N 3.180 123.047 119.950 -0.139 0.000 2.732 167 F HA 0.389 4.916 4.527 -0.000 0.000 0.303 167 F C 1.079 176.763 175.800 -0.193 0.000 1.110 167 F CA -0.491 57.422 58.000 -0.145 0.000 1.355 167 F CB -0.975 37.990 39.000 -0.058 0.000 1.081 167 F HN 0.390 nan 8.300 nan 0.000 0.565 168 A N 1.067 123.730 122.820 -0.262 0.000 2.288 168 A HA 0.654 4.974 4.320 -0.000 0.000 0.320 168 A C -2.504 174.999 177.584 -0.136 0.000 1.217 168 A CA -1.624 50.374 52.037 -0.065 0.000 0.840 168 A CB 0.307 19.395 19.000 0.148 0.000 1.179 168 A HN -0.121 nan 8.150 nan 0.000 0.504 169 P HA 0.279 nan 4.420 nan 0.000 0.268 169 P C -0.768 176.582 177.300 0.084 0.000 1.205 169 P CA 0.036 63.104 63.100 -0.054 0.000 0.771 169 P CB 0.890 32.495 31.700 -0.158 0.000 0.858 170 V N 4.451 124.341 119.914 -0.040 0.000 2.487 170 V HA 0.432 4.552 4.120 -0.000 0.000 0.298 170 V C -0.383 175.676 176.094 -0.059 0.000 1.028 170 V CA -0.319 62.064 62.300 0.139 0.000 0.860 170 V CB 0.892 32.843 31.823 0.213 0.000 0.991 170 V HN 0.396 nan 8.190 nan 0.000 0.427 171 F N 1.696 121.796 119.950 0.249 0.000 2.492 171 F HA 0.680 5.207 4.527 -0.000 0.000 0.327 171 F C 0.590 176.466 175.800 0.126 0.000 1.079 171 F CA -0.480 57.626 58.000 0.175 0.000 0.967 171 F CB 2.474 41.595 39.000 0.202 0.000 1.169 171 F HN 0.334 nan 8.300 nan 0.000 0.472 172 T N 4.028 118.756 114.554 0.290 0.000 2.812 172 T HA 0.505 4.855 4.350 -0.000 0.000 0.282 172 T C -0.402 174.461 174.700 0.271 0.000 0.990 172 T CA -0.685 61.449 62.100 0.057 0.000 0.960 172 T CB 1.120 69.680 68.868 -0.513 0.000 0.948 172 T HN 0.357 nan 8.240 nan 0.000 0.438 173 M N 2.616 122.356 119.600 0.233 0.000 2.268 173 M HA 0.541 5.021 4.480 -0.000 0.000 0.344 173 M C 0.782 177.167 176.300 0.142 0.000 1.106 173 M CA -0.691 54.732 55.300 0.205 0.000 1.010 173 M CB 1.696 34.402 32.600 0.176 0.000 1.649 173 M HN 0.787 nan 8.290 nan 0.000 0.443 174 G N 1.857 110.651 108.800 -0.010 0.000 2.702 174 G HA2 0.426 4.386 3.960 -0.000 0.000 0.254 174 G HA3 0.426 4.386 3.960 -0.000 0.000 0.254 174 G C -1.094 173.679 174.900 -0.212 0.000 1.380 174 G CA -0.589 44.415 45.100 -0.160 0.000 1.042 174 G HN 0.666 nan 8.290 nan 0.000 0.557 175 K N 0.165 120.429 120.400 -0.225 0.000 2.253 175 K HA 0.312 4.632 4.320 -0.000 0.000 0.277 175 K C -0.556 175.972 176.600 -0.120 0.000 1.053 175 K CA -0.683 55.441 56.287 -0.271 0.000 0.892 175 K CB 0.573 32.927 32.500 -0.243 0.000 1.102 175 K HN 0.512 nan 8.250 nan 0.000 0.469 176 Y N 3.082 123.315 120.300 -0.112 0.000 2.385 176 Y HA 0.296 4.846 4.550 -0.000 0.000 0.346 176 Y C -0.732 175.209 175.900 0.068 0.000 1.270 176 Y CA -0.627 57.438 58.100 -0.059 0.000 1.472 176 Y CB 0.107 38.437 38.460 -0.216 0.000 1.354 176 Y HN 0.537 nan 8.280 nan 0.000 0.611 177 Y N -2.076 118.352 120.300 0.213 0.000 2.604 177 Y HA 0.563 5.113 4.550 -0.000 0.000 0.331 177 Y C -1.105 174.847 175.900 0.086 0.000 1.158 177 Y CA -1.536 56.623 58.100 0.098 0.000 1.056 177 Y CB 0.566 39.027 38.460 0.001 0.000 1.330 177 Y HN 0.739 nan 8.280 nan 0.000 0.457 178 T N 3.600 118.213 114.554 0.100 0.000 2.910 178 T HA 0.408 4.758 4.350 -0.000 0.000 0.293 178 T C -0.907 173.815 174.700 0.037 0.000 1.015 178 T CA -0.273 61.829 62.100 0.004 0.000 1.094 178 T CB 0.926 69.823 68.868 0.049 0.000 0.968 178 T HN 0.691 nan 8.240 nan 0.000 0.521 179 Q N 1.337 121.117 119.800 -0.033 0.000 2.313 179 Q HA 0.460 4.800 4.340 -0.000 0.000 0.260 179 Q C 0.621 176.618 176.000 -0.005 0.000 0.972 179 Q CA -0.148 55.670 55.803 0.025 0.000 0.886 179 Q CB 1.043 29.804 28.738 0.039 0.000 1.373 179 Q HN 0.833 nan 8.270 nan 0.000 0.416 180 G N 3.934 112.744 108.800 0.016 0.000 2.693 180 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.354 180 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.354 180 G C 0.246 175.143 174.900 -0.006 0.000 1.207 180 G CA 1.055 46.159 45.100 0.007 0.000 0.958 180 G HN 0.828 nan 8.290 nan 0.000 0.560 181 D N 1.397 121.790 120.400 -0.013 0.000 2.369 181 D HA 0.177 4.817 4.640 -0.000 0.000 0.211 181 D C 1.042 177.322 176.300 -0.033 0.000 1.077 181 D CA 0.410 54.399 54.000 -0.018 0.000 0.842 181 D CB 0.452 41.245 40.800 -0.012 0.000 0.947 181 D HN 0.380 nan 8.370 nan 0.000 0.509 182 K N 0.449 120.821 120.400 -0.048 0.000 2.098 182 K HA 0.510 4.830 4.320 -0.000 0.000 0.258 182 K C -0.557 175.967 176.600 -0.127 0.000 0.973 182 K CA -0.628 55.612 56.287 -0.079 0.000 0.898 182 K CB 2.800 35.253 32.500 -0.079 0.000 1.057 182 K HN -0.288 nan 8.250 nan 0.000 0.447 183 V N 4.508 124.326 119.914 -0.159 0.000 2.326 183 V HA 0.281 4.401 4.120 -0.000 0.000 0.281 183 V C -0.497 175.422 176.094 -0.291 0.000 1.015 183 V CA -0.744 61.417 62.300 -0.233 0.000 0.823 183 V CB 0.698 32.370 31.823 -0.251 0.000 1.009 183 V HN 0.560 nan 8.190 nan 0.000 0.436 184 L N 5.014 125.940 121.223 -0.494 0.000 2.343 184 L HA 0.667 5.007 4.340 -0.000 0.000 0.275 184 L C -0.129 176.519 176.870 -0.370 0.000 1.056 184 L CA -0.303 54.249 54.840 -0.481 0.000 0.804 184 L CB 1.585 43.276 42.059 -0.614 0.000 1.203 184 L HN 0.541 nan 8.230 nan 0.000 0.440 185 M N 3.775 123.288 119.600 -0.144 0.000 2.204 185 M HA 0.437 4.917 4.480 -0.000 0.000 0.293 185 M C -2.634 173.639 176.300 -0.045 0.000 0.994 185 M CA -1.725 53.555 55.300 -0.034 0.000 0.925 185 M CB 2.683 35.262 32.600 -0.036 0.000 1.577 185 M HN 0.158 nan 8.290 nan 0.000 0.439 186 P HA 0.084 nan 4.420 nan 0.000 0.261 186 P C -1.505 175.725 177.300 -0.117 0.000 1.183 186 P CA 0.158 63.078 63.100 -0.301 0.000 0.761 186 P CB 0.212 31.167 31.700 -1.241 0.000 0.785 187 L N 3.320 124.615 121.223 0.121 0.000 2.436 187 L HA 0.808 5.148 4.340 -0.000 0.000 0.268 187 L C -1.169 175.933 176.870 0.386 0.000 0.974 187 L CA -0.524 54.471 54.840 0.260 0.000 0.826 187 L CB 1.836 44.026 42.059 0.219 0.000 1.291 187 L HN 0.382 nan 8.230 nan 0.000 0.406 188 A N 4.561 127.654 122.820 0.454 0.000 2.423 188 A HA 0.900 5.220 4.320 -0.000 0.000 0.304 188 A C -1.453 176.320 177.584 0.314 0.000 1.104 188 A CA -0.539 51.721 52.037 0.373 0.000 0.757 188 A CB 1.619 20.837 19.000 0.364 0.000 1.313 188 A HN 0.925 nan 8.150 nan 0.000 0.423 189 I N 0.440 121.110 120.570 0.168 0.000 2.548 189 I HA 0.570 4.740 4.170 -0.000 0.000 0.287 189 I C -0.826 175.259 176.117 -0.054 0.000 1.103 189 I CA -0.197 61.072 61.300 -0.052 0.000 1.049 189 I CB 2.190 40.130 38.000 -0.099 0.000 1.232 189 I HN 0.834 nan 8.210 nan 0.000 0.429 190 Q N 7.412 127.163 119.800 -0.082 0.000 2.306 190 Q HA 0.872 5.212 4.340 -0.000 0.000 0.265 190 Q C -1.430 174.467 176.000 -0.172 0.000 1.022 190 Q CA -0.589 55.160 55.803 -0.090 0.000 0.853 190 Q CB 2.320 31.078 28.738 0.033 0.000 1.327 190 Q HN 0.854 nan 8.270 nan 0.000 0.449 191 V N -1.608 118.126 119.914 -0.299 0.000 3.181 191 V HA 0.553 4.673 4.120 -0.000 0.000 0.308 191 V C -1.119 174.801 176.094 -0.290 0.000 1.214 191 V CA -0.984 61.145 62.300 -0.285 0.000 1.053 191 V CB 1.972 33.596 31.823 -0.331 0.000 1.069 191 V HN 1.021 nan 8.190 nan 0.000 0.441 192 H N 1.226 120.198 119.070 -0.165 0.000 2.562 192 H HA 0.393 4.949 4.556 -0.000 0.000 0.314 192 H C 0.593 175.903 175.328 -0.030 0.000 1.079 192 H CA 0.213 56.265 56.048 0.007 0.000 1.349 192 H CB 1.234 31.129 29.762 0.221 0.000 1.432 192 H HN 0.949 nan 8.280 nan 0.000 0.479 193 H N 3.963 123.008 119.070 -0.042 0.000 2.518 193 H HA -0.047 4.509 4.556 -0.000 0.000 0.289 193 H C 1.512 176.773 175.328 -0.112 0.000 1.051 193 H CA 1.252 57.219 56.048 -0.134 0.000 1.280 193 H CB 0.087 29.531 29.762 -0.529 0.000 1.380 193 H HN 0.756 nan 8.280 nan 0.000 0.566 194 A N 0.133 123.208 122.820 0.424 0.000 1.969 194 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 194 A C 2.429 180.132 177.584 0.199 0.000 1.169 194 A CA 1.880 54.091 52.037 0.290 0.000 0.635 194 A CB -0.425 18.624 19.000 0.080 0.000 0.810 194 A HN 0.325 nan 8.150 nan 0.000 0.445 195 V N -5.841 114.050 119.914 -0.039 0.000 3.645 195 V HA 0.312 4.431 4.120 -0.000 0.000 0.275 195 V C 0.437 176.417 176.094 -0.190 0.000 1.356 195 V CA -0.360 61.871 62.300 -0.115 0.000 1.051 195 V CB -0.854 30.739 31.823 -0.383 0.000 0.828 195 V HN 0.359 nan 8.190 nan 0.000 0.441 196 C N 1.344 120.578 119.300 -0.109 0.000 2.535 196 C HA 0.739 5.198 4.460 -0.000 0.000 0.319 196 C C -0.711 174.333 174.990 0.090 0.000 1.171 196 C CA -0.543 58.398 59.018 -0.127 0.000 1.394 196 C CB 1.393 29.022 27.740 -0.186 0.000 1.990 196 C HN 0.503 nan 8.230 nan 0.000 0.466 197 D N 0.810 121.403 120.400 0.320 0.000 2.442 197 D HA 0.405 5.044 4.640 -0.000 0.000 0.254 197 D C 1.132 177.504 176.300 0.119 0.000 1.069 197 D CA -0.186 53.915 54.000 0.168 0.000 1.017 197 D CB 1.200 42.127 40.800 0.211 0.000 1.172 197 D HN 0.694 nan 8.370 nan 0.000 0.561 198 G N -0.089 108.695 108.800 -0.028 0.000 2.432 198 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 198 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 198 G C 1.366 176.281 174.900 0.025 0.000 1.135 198 G CA 0.282 45.370 45.100 -0.019 0.000 0.767 198 G HN 0.455 nan 8.290 nan 0.000 0.550 199 F N 1.459 121.313 119.950 -0.161 0.000 2.095 199 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 199 F C 2.695 178.359 175.800 -0.226 0.000 1.104 199 F CA 2.284 60.146 58.000 -0.230 0.000 1.232 199 F CB -0.185 38.609 39.000 -0.343 0.000 0.987 199 F HN 0.312 nan 8.300 nan 0.000 0.475 200 H N -1.060 117.915 119.070 -0.158 0.000 2.357 200 H HA -0.120 4.436 4.556 -0.000 0.000 0.301 200 H C 2.282 177.501 175.328 -0.181 0.000 1.082 200 H CA 1.719 57.567 56.048 -0.333 0.000 1.342 200 H CB -0.626 28.944 29.762 -0.320 0.000 1.389 200 H HN 0.197 nan 8.280 nan 0.000 0.511 201 V N 0.294 120.254 119.914 0.075 0.000 2.453 201 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 201 V C 2.579 178.677 176.094 0.007 0.000 1.048 201 V CA 1.843 64.222 62.300 0.132 0.000 1.049 201 V CB -0.880 31.036 31.823 0.155 0.000 0.672 201 V HN 0.671 nan 8.190 nan 0.000 0.457 202 G N 0.049 108.799 108.800 -0.084 0.000 2.402 202 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 202 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 202 G C 1.671 176.442 174.900 -0.215 0.000 1.162 202 G CA 0.852 45.884 45.100 -0.113 0.000 0.777 202 G HN 0.479 nan 8.290 nan 0.000 0.539 203 R N -0.328 119.912 120.500 -0.433 0.000 2.091 203 R HA 0.011 4.350 4.340 -0.000 0.000 0.238 203 R C 2.386 178.511 176.300 -0.292 0.000 1.136 203 R CA 1.626 57.446 56.100 -0.465 0.000 0.959 203 R CB -0.399 29.391 30.300 -0.851 0.000 0.856 203 R HN 0.341 nan 8.270 nan 0.000 0.437 204 M N 0.638 120.102 119.600 -0.226 0.000 2.117 204 M HA -0.165 4.314 4.480 -0.000 0.000 0.262 204 M C 1.929 178.132 176.300 -0.162 0.000 1.065 204 M CA 1.659 56.873 55.300 -0.145 0.000 1.114 204 M CB -0.072 32.513 32.600 -0.025 0.000 1.361 204 M HN 0.349 nan 8.290 nan 0.000 0.408 205 L N -0.026 121.132 121.223 -0.107 0.000 2.072 205 L HA -0.214 4.126 4.340 -0.000 0.000 0.205 205 L C 2.109 178.915 176.870 -0.107 0.000 1.079 205 L CA 0.769 55.564 54.840 -0.076 0.000 0.752 205 L CB -0.880 41.175 42.059 -0.007 0.000 0.906 205 L HN 0.316 nan 8.230 nan 0.000 0.436 206 N N 0.475 119.105 118.700 -0.117 0.000 2.104 206 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 206 N C 1.670 177.069 175.510 -0.186 0.000 1.024 206 N CA 1.402 54.380 53.050 -0.119 0.000 0.853 206 N CB -0.208 38.215 38.487 -0.107 0.000 1.008 206 N HN 0.417 nan 8.380 nan 0.000 0.424 207 E N -0.022 120.015 120.200 -0.272 0.000 2.268 207 E HA -0.114 4.235 4.350 -0.000 0.000 0.195 207 E C 1.662 177.908 176.600 -0.591 0.000 0.995 207 E CA 0.256 56.362 56.400 -0.491 0.000 0.836 207 E CB -0.020 29.318 29.700 -0.604 0.000 0.763 207 E HN 0.140 nan 8.360 nan 0.000 0.491 208 L N 0.879 121.882 121.223 -0.367 0.000 2.179 208 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 208 L C 2.246 179.022 176.870 -0.157 0.000 1.096 208 L CA 1.704 56.367 54.840 -0.294 0.000 0.779 208 L CB -0.260 41.654 42.059 -0.241 0.000 0.922 208 L HN -0.016 nan 8.230 nan 0.000 0.443 209 Q N -0.528 119.200 119.800 -0.119 0.000 2.096 209 Q HA -0.220 4.120 4.340 -0.000 0.000 0.197 209 Q C 2.256 178.257 176.000 0.001 0.000 0.964 209 Q CA 1.937 57.715 55.803 -0.041 0.000 0.838 209 Q CB -0.416 28.305 28.738 -0.029 0.000 0.906 209 Q HN 0.681 nan 8.270 nan 0.000 0.444 210 Q N -0.863 118.922 119.800 -0.025 0.000 2.096 210 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 210 Q C 1.708 177.804 176.000 0.158 0.000 0.982 210 Q CA 1.636 57.459 55.803 0.034 0.000 0.850 210 Q CB -0.428 28.307 28.738 -0.004 0.000 0.901 210 Q HN 0.703 nan 8.270 nan 0.000 0.422 211 Y N -0.523 119.758 120.300 -0.031 0.000 2.352 211 Y HA -0.210 4.340 4.550 -0.000 0.000 0.292 211 Y C 2.630 178.542 175.900 0.021 0.000 1.136 211 Y CA 0.203 58.285 58.100 -0.031 0.000 1.227 211 Y CB 0.175 38.548 38.460 -0.144 0.000 0.991 211 Y HN 0.368 nan 8.280 nan 0.000 0.545 212 C N -0.019 119.374 119.300 0.155 0.000 2.518 212 C HA -0.139 4.320 4.460 -0.000 0.000 0.279 212 C C 2.248 177.426 174.990 0.313 0.000 1.279 212 C CA 0.733 59.857 59.018 0.176 0.000 1.703 212 C CB -0.790 26.969 27.740 0.031 0.000 2.072 212 C HN 0.531 nan 8.230 nan 0.000 0.487 213 D N 0.718 121.241 120.400 0.206 0.000 2.158 213 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 213 D C 1.845 178.256 176.300 0.184 0.000 0.995 213 D CA 1.465 55.570 54.000 0.174 0.000 0.846 213 D CB -0.447 40.419 40.800 0.110 0.000 0.941 213 D HN 0.605 nan 8.370 nan 0.000 0.456 214 E N -1.149 119.177 120.200 0.210 0.000 2.474 214 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 214 E C 0.017 176.742 176.600 0.208 0.000 1.041 214 E CA -0.482 56.020 56.400 0.171 0.000 0.874 214 E CB 0.177 29.970 29.700 0.156 0.000 0.914 214 E HN 0.208 nan 8.360 nan 0.000 0.498 215 W N 2.001 123.340 121.300 0.065 0.000 2.397 215 W HA -0.007 4.653 4.660 -0.000 0.000 0.327 215 W C 0.628 177.153 176.519 0.009 0.000 1.421 215 W CA 0.255 57.620 57.345 0.033 0.000 1.288 215 W CB 0.501 30.018 29.460 0.096 0.000 1.312 215 W HN -0.001 nan 8.180 nan 0.000 0.559 216 Q N 4.222 123.749 119.800 -0.456 0.000 2.425 216 Q HA 0.250 4.590 4.340 -0.000 0.000 0.204 216 Q C 1.108 176.654 176.000 -0.756 0.000 0.933 216 Q CA 0.748 56.280 55.803 -0.452 0.000 0.939 216 Q CB 0.099 28.707 28.738 -0.217 0.000 1.044 216 Q HN 0.831 nan 8.270 nan 0.000 0.513 217 G N 0.000 107.800 108.800 -1.667 0.000 5.446 217 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 217 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 217 G CA 0.000 44.221 45.100 -1.465 0.000 0.502 217 G HN 0.000 nan 8.290 nan 0.000 0.925