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 2q04_1_E DATA FIRST_RESID 0 DATA SEQUENCE GXFEKQFNHR TLETSLGPVE IEGPVTSQIL ATYKLDPGLT AFRQPAEQHE DATA SEQUENCE ALVEIAALEE GRIIIARQGN DIIGYVTFLY PDPYETWSEG NNPYILELGA DATA SEQUENCE IEVAARFRGQ QIGKKLLEVS XLDPAXEHYL ILTTEYYWHW DLKGSGLSVW DATA SEQUENCE DYRKIXEKXX NHGGLVFFPT DDPEIASHPA NCLXARIGKH VAPEVVAHFD DATA SEQUENCE ALRLRRRFXY 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.900 174.900 -0.000 0.000 0.946 0 G CA 0.000 45.124 45.100 0.040 0.000 0.502 3 E N 1.880 122.200 120.200 0.201 0.000 2.392 3 E HA 0.507 4.858 4.350 0.001 0.000 0.259 3 E C -0.698 175.968 176.600 0.109 0.000 1.108 3 E CA -0.589 55.882 56.400 0.118 0.000 0.916 3 E CB 0.594 30.345 29.700 0.085 0.000 0.989 3 E HN 0.549 nan 8.360 nan 0.000 0.432 4 K N 1.614 122.057 120.400 0.071 0.000 2.299 4 K HA 0.197 4.518 4.320 0.001 0.000 0.268 4 K C -0.213 176.429 176.600 0.071 0.000 1.075 4 K CA -0.239 56.077 56.287 0.049 0.000 0.936 4 K CB 1.190 33.712 32.500 0.036 0.000 1.228 4 K HN 0.629 nan 8.250 nan 0.000 0.454 5 Q N 4.137 123.971 119.800 0.057 0.000 2.307 5 Q HA 0.097 4.438 4.340 0.001 0.000 0.259 5 Q C -1.034 175.030 176.000 0.107 0.000 0.998 5 Q CA -0.428 55.424 55.803 0.082 0.000 0.923 5 Q CB 0.436 29.203 28.738 0.049 0.000 1.196 5 Q HN 0.461 nan 8.270 nan 0.000 0.416 6 F N 5.400 125.360 119.950 0.017 0.000 2.504 6 F HA 0.237 4.764 4.527 0.001 0.000 0.369 6 F C -0.410 175.414 175.800 0.039 0.000 1.082 6 F CA 0.219 58.237 58.000 0.029 0.000 1.216 6 F CB 0.480 39.500 39.000 0.033 0.000 1.108 6 F HN 0.535 nan 8.300 nan 0.000 0.554 7 N N 4.185 122.615 118.700 -0.450 0.000 2.262 7 N HA 0.238 4.978 4.740 0.001 0.000 0.295 7 N C -1.807 173.447 175.510 -0.426 0.000 1.161 7 N CA -0.635 52.255 53.050 -0.265 0.000 0.767 7 N CB 1.961 40.359 38.487 -0.149 0.000 1.499 7 N HN 0.682 nan 8.380 nan 0.000 0.476 8 H N 0.975 119.902 119.070 -0.237 0.000 2.894 8 H HA 0.465 5.021 4.556 0.001 0.000 0.367 8 H C -1.255 174.029 175.328 -0.073 0.000 1.144 8 H CA -0.390 55.558 56.048 -0.167 0.000 1.180 8 H CB 1.737 31.498 29.762 -0.002 0.000 1.758 8 H HN 0.473 nan 8.280 nan 0.000 0.541 9 R N 2.434 122.428 120.500 -0.844 0.000 2.698 9 R HA 0.291 4.631 4.340 0.001 0.000 0.275 9 R C -0.971 174.891 176.300 -0.730 0.000 1.001 9 R CA -0.799 54.912 56.100 -0.648 0.000 0.896 9 R CB 2.122 32.253 30.300 -0.282 0.000 1.218 9 R HN 0.664 nan 8.270 nan 0.000 0.462 10 T N 2.395 116.716 114.554 -0.389 0.000 2.837 10 T HA 0.478 4.828 4.350 0.001 0.000 0.285 10 T C -0.493 174.147 174.700 -0.100 0.000 0.984 10 T CA -0.469 61.537 62.100 -0.156 0.000 1.049 10 T CB 0.969 69.845 68.868 0.012 0.000 0.947 10 T HN 0.240 nan 8.240 nan 0.000 0.472 11 L N 3.273 124.452 121.223 -0.073 0.000 2.356 11 L HA 0.469 4.809 4.340 0.001 0.000 0.277 11 L C -0.233 176.627 176.870 -0.017 0.000 0.996 11 L CA -0.424 54.384 54.840 -0.052 0.000 0.822 11 L CB 1.392 43.410 42.059 -0.068 0.000 1.256 11 L HN 0.582 nan 8.230 nan 0.000 0.413 12 E N 2.791 122.986 120.200 -0.008 0.000 2.338 12 E HA 0.452 4.803 4.350 0.001 0.000 0.272 12 E C -0.369 176.241 176.600 0.017 0.000 1.029 12 E CA -0.054 56.351 56.400 0.008 0.000 0.872 12 E CB 0.908 30.611 29.700 0.004 0.000 1.015 12 E HN 0.724 nan 8.360 nan 0.000 0.417 13 T N -1.769 112.808 114.554 0.037 0.000 2.838 13 T HA 0.199 4.549 4.350 0.001 0.000 0.292 13 T C 0.898 175.616 174.700 0.029 0.000 1.113 13 T CA -0.386 61.742 62.100 0.048 0.000 1.008 13 T CB 1.327 70.266 68.868 0.118 0.000 1.259 13 T HN 0.323 nan 8.240 nan 0.000 0.520 14 S N 0.100 115.803 115.700 0.004 0.000 2.515 14 S HA 0.090 4.560 4.470 0.001 0.000 0.231 14 S C 1.482 176.062 174.600 -0.033 0.000 0.987 14 S CA 0.202 58.390 58.200 -0.020 0.000 0.936 14 S CB -0.746 62.430 63.200 -0.040 0.000 0.766 14 S HN 0.625 nan 8.310 nan 0.000 0.528 15 L N 1.168 122.372 121.223 -0.031 0.000 2.640 15 L HA 0.449 4.790 4.340 0.001 0.000 0.230 15 L C 1.187 178.098 176.870 0.068 0.000 1.123 15 L CA 0.143 54.955 54.840 -0.047 0.000 0.900 15 L CB -0.330 41.574 42.059 -0.259 0.000 1.146 15 L HN 0.606 nan 8.230 nan 0.000 0.484 16 G N 0.484 109.330 108.800 0.077 0.000 2.423 16 G HA2 -0.086 3.875 3.960 0.001 0.000 0.684 16 G HA3 -0.086 3.875 3.960 0.001 0.000 0.684 16 G C -3.135 171.818 174.900 0.088 0.000 1.309 16 G CA -1.130 44.017 45.100 0.079 0.000 0.950 16 G HN -0.176 nan 8.290 nan 0.000 0.587 17 P HA 0.476 nan 4.420 nan 0.000 0.271 17 P C -0.311 177.010 177.300 0.035 0.000 1.216 17 P CA -0.104 63.022 63.100 0.044 0.000 0.776 17 P CB 1.544 33.267 31.700 0.038 0.000 0.881 18 V N 3.684 123.601 119.914 0.005 0.000 2.555 18 V HA 0.218 4.339 4.120 0.001 0.000 0.302 18 V C 0.261 176.326 176.094 -0.047 0.000 1.038 18 V CA -0.631 61.642 62.300 -0.046 0.000 0.887 18 V CB 1.839 33.604 31.823 -0.096 0.000 0.991 18 V HN 0.434 nan 8.190 nan 0.000 0.434 19 E N 4.947 125.126 120.200 -0.034 0.000 2.089 19 E HA 0.436 4.787 4.350 0.001 0.000 0.284 19 E C -0.697 175.875 176.600 -0.046 0.000 1.023 19 E CA -0.069 56.345 56.400 0.023 0.000 0.819 19 E CB 1.534 31.309 29.700 0.125 0.000 1.076 19 E HN 0.499 nan 8.360 nan 0.000 0.396 20 I N 3.616 124.110 120.570 -0.126 0.000 2.330 20 I HA 0.208 4.379 4.170 0.001 0.000 0.289 20 I C 0.436 176.460 176.117 -0.155 0.000 1.001 20 I CA -0.307 60.912 61.300 -0.135 0.000 1.193 20 I CB 0.667 38.574 38.000 -0.154 0.000 1.345 20 I HN 0.406 nan 8.210 nan 0.000 0.461 21 E N 5.221 125.354 120.200 -0.111 0.000 2.390 21 E HA 0.844 5.195 4.350 0.001 0.000 0.280 21 E C -0.918 175.530 176.600 -0.254 0.000 0.992 21 E CA -1.059 55.196 56.400 -0.241 0.000 0.790 21 E CB 2.683 32.330 29.700 -0.090 0.000 1.248 21 E HN 0.670 nan 8.360 nan 0.000 0.447 22 G N 0.775 109.264 108.800 -0.518 0.000 2.324 22 G HA2 0.292 4.253 3.960 0.001 0.000 0.293 22 G HA3 0.292 4.253 3.960 0.001 0.000 0.293 22 G C -3.210 171.568 174.900 -0.203 0.000 1.297 22 G CA -0.732 44.236 45.100 -0.220 0.000 0.853 22 G HN 0.435 nan 8.290 nan 0.000 0.535 23 P HA 0.422 nan 4.420 nan 0.000 0.271 23 P C -0.040 177.390 177.300 0.217 0.000 1.216 23 P CA -0.103 63.049 63.100 0.087 0.000 0.776 23 P CB 1.451 33.187 31.700 0.059 0.000 0.881 24 V N 3.253 123.289 119.914 0.203 0.000 2.567 24 V HA 0.232 4.353 4.120 0.001 0.000 0.289 24 V C 1.298 177.472 176.094 0.133 0.000 1.049 24 V CA -0.314 62.134 62.300 0.246 0.000 0.969 24 V CB 0.996 32.978 31.823 0.265 0.000 0.995 24 V HN 0.702 nan 8.190 nan 0.000 0.471 25 T N 1.092 115.702 114.554 0.094 0.000 2.813 25 T HA 0.074 4.424 4.350 0.001 0.000 0.297 25 T C 1.350 176.054 174.700 0.007 0.000 1.036 25 T CA 0.359 62.478 62.100 0.033 0.000 1.044 25 T CB 1.012 69.882 68.868 0.002 0.000 0.993 25 T HN 0.577 nan 8.240 nan 0.000 0.535 26 S N 0.408 116.098 115.700 -0.017 0.000 2.382 26 S HA -0.130 4.341 4.470 0.001 0.000 0.228 26 S C 2.072 176.637 174.600 -0.060 0.000 1.027 26 S CA 1.207 59.381 58.200 -0.044 0.000 0.991 26 S CB -0.556 62.615 63.200 -0.047 0.000 0.823 26 S HN 0.763 nan 8.310 nan 0.000 0.469 27 Q N 0.922 120.690 119.800 -0.055 0.000 2.079 27 Q HA 0.116 4.457 4.340 0.001 0.000 0.200 27 Q C 2.005 177.943 176.000 -0.104 0.000 0.974 27 Q CA 1.414 57.176 55.803 -0.069 0.000 0.840 27 Q CB -0.335 28.367 28.738 -0.059 0.000 0.898 27 Q HN 0.558 nan 8.270 nan 0.000 0.430 28 I N -0.310 120.195 120.570 -0.109 0.000 2.286 28 I HA -0.218 3.953 4.170 0.001 0.000 0.245 28 I C 1.935 177.871 176.117 -0.301 0.000 1.104 28 I CA 0.675 61.856 61.300 -0.199 0.000 1.397 28 I CB -0.176 37.760 38.000 -0.108 0.000 1.072 28 I HN 0.170 nan 8.210 nan 0.000 0.417 29 L N 0.628 121.802 121.223 -0.081 0.000 2.043 29 L HA -0.273 4.068 4.340 0.001 0.000 0.212 29 L C 2.687 179.579 176.870 0.036 0.000 1.075 29 L CA 1.558 56.425 54.840 0.044 0.000 0.752 29 L CB -0.582 41.485 42.059 0.014 0.000 0.891 29 L HN 0.287 nan 8.230 nan 0.000 0.432 30 A N -0.651 122.135 122.820 -0.057 0.000 2.121 30 A HA -0.148 4.173 4.320 0.001 0.000 0.218 30 A C 2.197 179.815 177.584 0.056 0.000 1.154 30 A CA 1.697 53.750 52.037 0.027 0.000 0.679 30 A CB -0.663 18.315 19.000 -0.036 0.000 0.795 30 A HN 0.560 nan 8.150 nan 0.000 0.458 31 T N -3.887 110.583 114.554 -0.141 0.000 3.081 31 T HA 0.179 4.530 4.350 0.001 0.000 0.255 31 T C 0.415 175.027 174.700 -0.146 0.000 1.113 31 T CA 0.027 62.012 62.100 -0.192 0.000 1.082 31 T CB -0.378 68.302 68.868 -0.313 0.000 0.939 31 T HN 0.262 nan 8.240 nan 0.000 0.506 32 Y N 1.954 122.299 120.300 0.076 0.000 2.374 32 Y HA 0.622 5.172 4.550 0.001 0.000 0.322 32 Y C 0.845 176.680 175.900 -0.109 0.000 1.275 32 Y CA -1.638 56.474 58.100 0.019 0.000 1.307 32 Y CB 0.426 38.919 38.460 0.055 0.000 1.282 32 Y HN 0.154 nan 8.280 nan 0.000 0.509 33 K N 1.353 121.787 120.400 0.057 0.000 2.118 33 K HA 0.724 5.045 4.320 0.001 0.000 0.254 33 K C -1.480 175.060 176.600 -0.100 0.000 0.961 33 K CA -0.844 55.371 56.287 -0.120 0.000 0.876 33 K CB 1.134 33.603 32.500 -0.052 0.000 1.077 33 K HN 0.635 nan 8.250 nan 0.000 0.440 34 L N 1.799 122.928 121.223 -0.157 0.000 2.295 34 L HA 0.285 4.626 4.340 0.001 0.000 0.285 34 L C 0.008 176.880 176.870 0.003 0.000 1.035 34 L CA -0.426 54.389 54.840 -0.041 0.000 0.806 34 L CB 1.883 43.932 42.059 -0.017 0.000 1.214 34 L HN 0.881 nan 8.230 nan 0.000 0.426 35 D N 5.637 126.060 120.400 0.039 0.000 2.458 35 D HA 0.032 4.673 4.640 0.001 0.000 0.243 35 D C -1.745 174.598 176.300 0.072 0.000 1.146 35 D CA -1.091 52.944 54.000 0.058 0.000 0.877 35 D CB 1.864 42.710 40.800 0.077 0.000 1.176 35 D HN 0.371 nan 8.370 nan 0.000 0.461 36 P HA -0.116 nan 4.420 nan 0.000 0.216 36 P C 1.266 178.611 177.300 0.076 0.000 1.150 36 P CA 1.245 64.381 63.100 0.060 0.000 0.843 36 P CB 0.084 31.813 31.700 0.049 0.000 0.787 37 G N -0.365 108.488 108.800 0.087 0.000 2.462 37 G HA2 -0.179 3.782 3.960 0.001 0.000 0.220 37 G HA3 -0.179 3.782 3.960 0.001 0.000 0.220 37 G C 0.574 175.539 174.900 0.109 0.000 1.121 37 G CA 0.136 45.293 45.100 0.095 0.000 0.758 37 G HN 0.257 nan 8.290 nan 0.000 0.559 38 L N 1.681 122.982 121.223 0.129 0.000 2.462 38 L HA 0.299 4.640 4.340 0.001 0.000 0.283 38 L C 0.785 177.761 176.870 0.177 0.000 1.166 38 L CA 0.040 54.986 54.840 0.176 0.000 0.964 38 L CB 0.602 42.800 42.059 0.232 0.000 1.294 38 L HN 0.054 nan 8.230 nan 0.000 0.449 39 T N 0.282 114.931 114.554 0.159 0.000 4.047 39 T HA 0.310 4.661 4.350 0.001 0.000 0.286 39 T C 0.763 175.527 174.700 0.105 0.000 0.945 39 T CA 0.355 62.536 62.100 0.136 0.000 1.079 39 T CB 0.339 69.261 68.868 0.090 0.000 1.094 39 T HN 0.528 nan 8.240 nan 0.000 0.492 40 A N -0.241 122.657 122.820 0.130 0.000 2.267 40 A HA 0.524 4.845 4.320 0.001 0.000 0.213 40 A C 0.900 178.308 177.584 -0.294 0.000 1.192 40 A CA 0.262 52.255 52.037 -0.072 0.000 0.851 40 A CB -0.220 18.705 19.000 -0.125 0.000 0.881 40 A HN 0.570 nan 8.150 nan 0.000 0.494 41 F N -0.862 119.115 119.950 0.044 0.000 2.463 41 F HA 0.369 4.897 4.527 0.001 0.000 0.271 41 F C 1.340 177.152 175.800 0.021 0.000 0.888 41 F CA 0.198 58.209 58.000 0.018 0.000 1.149 41 F CB 0.234 39.263 39.000 0.048 0.000 1.071 41 F HN -0.104 nan 8.300 nan 0.000 0.802 42 R N 0.046 120.696 120.500 0.251 0.000 3.045 42 R HA 0.330 4.671 4.340 0.001 0.000 0.245 42 R C -0.700 175.671 176.300 0.118 0.000 1.333 42 R CA -1.035 55.148 56.100 0.139 0.000 1.036 42 R CB 0.502 30.871 30.300 0.114 0.000 1.340 42 R HN -0.061 nan 8.270 nan 0.000 0.488 43 Q N 1.410 121.261 119.800 0.084 0.000 2.368 43 Q HA 0.149 4.490 4.340 0.001 0.000 0.237 43 Q C -2.045 174.005 176.000 0.083 0.000 0.987 43 Q CA -1.398 54.449 55.803 0.075 0.000 0.896 43 Q CB 0.807 29.576 28.738 0.053 0.000 1.241 43 Q HN 0.193 nan 8.270 nan 0.000 0.485 44 P HA -0.217 nan 4.420 nan 0.000 0.216 44 P C 1.059 178.403 177.300 0.075 0.000 1.154 44 P CA 2.806 65.953 63.100 0.078 0.000 0.865 44 P CB -0.116 31.617 31.700 0.055 0.000 0.789 45 A N -0.287 122.569 122.820 0.061 0.000 1.858 45 A HA -0.227 4.094 4.320 0.001 0.000 0.216 45 A C 2.435 180.071 177.584 0.086 0.000 1.190 45 A CA 2.624 54.702 52.037 0.069 0.000 0.617 45 A CB -1.637 17.391 19.000 0.047 0.000 0.827 45 A HN 0.258 nan 8.150 nan 0.000 0.443 46 E N -0.921 119.316 120.200 0.062 0.000 2.106 46 E HA -0.214 4.137 4.350 0.001 0.000 0.192 46 E C 1.964 178.584 176.600 0.032 0.000 0.984 46 E CA 1.707 58.133 56.400 0.044 0.000 0.806 46 E CB -0.718 29.006 29.700 0.040 0.000 0.750 46 E HN 0.674 nan 8.360 nan 0.000 0.458 47 Q N -0.323 119.506 119.800 0.047 0.000 2.124 47 Q HA -0.180 4.161 4.340 0.001 0.000 0.202 47 Q C 2.045 178.016 176.000 -0.048 0.000 0.977 47 Q CA 2.038 57.844 55.803 0.004 0.000 0.850 47 Q CB -0.502 28.269 28.738 0.056 0.000 0.901 47 Q HN 0.871 nan 8.270 nan 0.000 0.429 48 H N -0.340 118.680 119.070 -0.082 0.000 2.353 48 H HA -0.125 4.432 4.556 0.002 0.000 0.300 48 H C 1.834 177.113 175.328 -0.082 0.000 1.090 48 H CA 1.682 57.676 56.048 -0.090 0.000 1.327 48 H CB 0.232 29.971 29.762 -0.037 0.000 1.383 48 H HN 0.473 nan 8.280 nan 0.000 0.508 49 E N 0.163 120.301 120.200 -0.103 0.000 2.110 49 E HA -0.142 4.209 4.350 0.001 0.000 0.193 49 E C 2.323 178.834 176.600 -0.148 0.000 0.988 49 E CA 0.811 57.126 56.400 -0.142 0.000 0.804 49 E CB -0.053 29.621 29.700 -0.044 0.000 0.745 49 E HN 0.542 nan 8.360 nan 0.000 0.458 50 A N 0.712 123.459 122.820 -0.122 0.000 1.902 50 A HA -0.178 4.143 4.320 0.001 0.000 0.217 50 A C 2.039 179.523 177.584 -0.167 0.000 1.181 50 A CA 1.075 53.040 52.037 -0.120 0.000 0.623 50 A CB -0.527 18.408 19.000 -0.108 0.000 0.818 50 A HN 0.250 nan 8.150 nan 0.000 0.443 51 L N -0.420 120.658 121.223 -0.241 0.000 2.042 51 L HA -0.149 4.192 4.340 0.001 0.000 0.210 51 L C 2.623 179.374 176.870 -0.199 0.000 1.076 51 L CA 1.459 56.145 54.840 -0.257 0.000 0.749 51 L CB -0.954 40.907 42.059 -0.329 0.000 0.893 51 L HN 0.209 nan 8.230 nan 0.000 0.432 52 V N -0.642 119.125 119.914 -0.246 0.000 2.343 52 V HA -0.300 3.821 4.120 0.001 0.000 0.247 52 V C 2.441 178.462 176.094 -0.121 0.000 1.051 52 V CA 1.721 63.903 62.300 -0.197 0.000 1.036 52 V CB -0.496 31.177 31.823 -0.250 0.000 0.654 52 V HN 0.492 nan 8.190 nan 0.000 0.451 53 E N -0.194 119.940 120.200 -0.109 0.000 2.077 53 E HA -0.191 4.160 4.350 0.001 0.000 0.193 53 E C 2.169 178.736 176.600 -0.055 0.000 0.989 53 E CA 1.506 57.865 56.400 -0.067 0.000 0.800 53 E CB -0.201 29.466 29.700 -0.054 0.000 0.746 53 E HN 0.562 nan 8.360 nan 0.000 0.452 54 I N 1.032 121.561 120.570 -0.068 0.000 2.226 54 I HA -0.239 3.932 4.170 0.001 0.000 0.245 54 I C 2.440 178.530 176.117 -0.045 0.000 1.100 54 I CA 0.871 62.139 61.300 -0.055 0.000 1.374 54 I CB -0.235 37.722 38.000 -0.071 0.000 1.057 54 I HN 0.073 nan 8.210 nan 0.000 0.413 55 A N 0.477 123.267 122.820 -0.049 0.000 2.121 55 A HA 0.008 4.328 4.320 0.001 0.000 0.218 55 A C 2.362 179.931 177.584 -0.025 0.000 1.154 55 A CA 1.529 53.549 52.037 -0.029 0.000 0.679 55 A CB -0.507 18.478 19.000 -0.026 0.000 0.795 55 A HN 0.435 nan 8.150 nan 0.000 0.458 56 A N -0.740 122.061 122.820 -0.032 0.000 2.132 56 A HA 0.430 4.751 4.320 0.001 0.000 0.213 56 A C 0.902 178.477 177.584 -0.016 0.000 1.154 56 A CA -0.216 51.807 52.037 -0.023 0.000 0.753 56 A CB -0.268 18.716 19.000 -0.027 0.000 0.826 56 A HN 0.419 nan 8.150 nan 0.000 0.469 57 L N -0.002 121.210 121.223 -0.019 0.000 2.461 57 L HA 0.041 4.382 4.340 0.001 0.000 0.272 57 L C 1.676 178.532 176.870 -0.023 0.000 1.197 57 L CA -0.024 54.808 54.840 -0.013 0.000 0.836 57 L CB 0.492 42.539 42.059 -0.020 0.000 1.105 57 L HN 0.542 nan 8.230 nan 0.000 0.477 58 E N 1.446 121.642 120.200 -0.008 0.000 2.118 58 E HA -0.235 4.116 4.350 0.001 0.000 0.195 58 E C 1.526 178.094 176.600 -0.052 0.000 0.992 58 E CA 1.608 58.004 56.400 -0.007 0.000 0.804 58 E CB 0.219 29.937 29.700 0.030 0.000 0.741 58 E HN 0.720 nan 8.360 nan 0.000 0.458 59 E N 0.208 120.325 120.200 -0.138 0.000 2.460 59 E HA 0.046 4.397 4.350 0.001 0.000 0.200 59 E C 0.724 177.176 176.600 -0.247 0.000 1.011 59 E CA 0.430 56.658 56.400 -0.287 0.000 0.912 59 E CB -0.040 29.222 29.700 -0.729 0.000 0.953 59 E HN 0.154 nan 8.360 nan 0.000 0.494 60 G N 1.227 109.938 108.800 -0.149 0.000 2.491 60 G HA2 0.332 4.293 3.960 0.001 0.000 0.242 60 G HA3 0.332 4.293 3.960 0.001 0.000 0.242 60 G C -0.550 174.325 174.900 -0.040 0.000 1.266 60 G CA -0.419 44.630 45.100 -0.085 0.000 0.844 60 G HN 0.087 nan 8.290 nan 0.000 0.571 61 R N 0.945 121.463 120.500 0.030 0.000 2.533 61 R HA 0.314 4.655 4.340 0.001 0.000 0.288 61 R C -1.138 175.247 176.300 0.141 0.000 1.039 61 R CA -0.833 55.315 56.100 0.080 0.000 0.909 61 R CB 2.124 32.466 30.300 0.069 0.000 1.195 61 R HN 0.291 nan 8.270 nan 0.000 0.438 62 I N 4.903 125.530 120.570 0.094 0.000 2.382 62 I HA 0.329 4.500 4.170 0.001 0.000 0.285 62 I C -0.511 175.669 176.117 0.105 0.000 1.007 62 I CA -0.819 60.532 61.300 0.085 0.000 1.142 62 I CB 1.401 39.417 38.000 0.026 0.000 1.289 62 I HN 0.504 nan 8.210 nan 0.000 0.453 63 I N 7.503 128.148 120.570 0.125 0.000 2.359 63 I HA 0.431 4.602 4.170 0.001 0.000 0.294 63 I C 0.405 176.568 176.117 0.076 0.000 0.987 63 I CA -0.370 60.977 61.300 0.078 0.000 1.225 63 I CB 1.345 39.392 38.000 0.078 0.000 1.366 63 I HN 0.404 nan 8.210 nan 0.000 0.466 64 I N 2.421 123.017 120.570 0.043 0.000 2.910 64 I HA 0.975 5.146 4.170 0.001 0.000 0.310 64 I C -0.534 175.561 176.117 -0.037 0.000 1.043 64 I CA -0.981 60.339 61.300 0.034 0.000 1.053 64 I CB 2.161 40.173 38.000 0.020 0.000 1.242 64 I HN 0.543 nan 8.210 nan 0.000 0.452 65 A N 3.958 126.737 122.820 -0.068 0.000 2.318 65 A HA 0.788 5.109 4.320 0.001 0.000 0.317 65 A C -0.505 176.968 177.584 -0.184 0.000 1.159 65 A CA -0.680 51.276 52.037 -0.135 0.000 0.799 65 A CB 1.019 19.918 19.000 -0.168 0.000 1.194 65 A HN 0.868 nan 8.150 nan 0.000 0.479 66 R N 2.004 122.393 120.500 -0.186 0.000 2.651 66 R HA 0.513 4.854 4.340 0.001 0.000 0.278 66 R C -1.578 174.622 176.300 -0.166 0.000 1.010 66 R CA -0.350 55.621 56.100 -0.215 0.000 0.896 66 R CB 1.559 31.700 30.300 -0.264 0.000 1.211 66 R HN 0.811 nan 8.270 nan 0.000 0.456 67 Q N 2.364 122.069 119.800 -0.157 0.000 2.320 67 Q HA 0.309 4.650 4.340 0.001 0.000 0.268 67 Q C 0.082 176.053 176.000 -0.048 0.000 1.023 67 Q CA 0.086 55.844 55.803 -0.075 0.000 0.744 67 Q CB 2.155 30.869 28.738 -0.041 0.000 1.246 67 Q HN 1.022 nan 8.270 nan 0.000 0.462 68 G N 3.562 112.349 108.800 -0.022 0.000 2.574 68 G HA2 -0.368 3.593 3.960 0.001 0.000 0.301 68 G HA3 -0.368 3.593 3.960 0.001 0.000 0.301 68 G C 0.516 175.421 174.900 0.008 0.000 1.166 68 G CA 0.437 45.543 45.100 0.009 0.000 0.971 68 G HN 0.610 nan 8.290 nan 0.000 0.542 69 N N 2.422 121.149 118.700 0.045 0.000 2.203 69 N HA 0.194 4.935 4.740 0.001 0.000 0.207 69 N C -0.630 174.910 175.510 0.050 0.000 1.130 69 N CA 0.389 53.524 53.050 0.141 0.000 0.861 69 N CB 0.290 38.888 38.487 0.184 0.000 1.005 69 N HN 0.497 nan 8.380 nan 0.000 0.507 70 D N 0.858 121.230 120.400 -0.047 0.000 2.233 70 D HA 0.276 4.916 4.640 0.001 0.000 0.240 70 D C 0.377 176.595 176.300 -0.137 0.000 1.074 70 D CA -0.222 53.744 54.000 -0.056 0.000 0.838 70 D CB 2.043 42.831 40.800 -0.021 0.000 1.124 70 D HN 0.018 nan 8.370 nan 0.000 0.475 71 I N 3.062 123.570 120.570 -0.105 0.000 2.352 71 I HA 0.137 4.307 4.170 0.001 0.000 0.290 71 I C 1.645 177.722 176.117 -0.066 0.000 1.036 71 I CA -0.313 60.926 61.300 -0.101 0.000 1.336 71 I CB 0.875 38.869 38.000 -0.009 0.000 1.407 71 I HN 0.390 nan 8.210 nan 0.000 0.497 72 I N 2.430 122.905 120.570 -0.157 0.000 4.018 72 I HA 0.566 4.737 4.170 0.001 0.000 0.337 72 I C 0.618 176.654 176.117 -0.135 0.000 1.327 72 I CA -0.143 61.032 61.300 -0.209 0.000 1.100 72 I CB 0.519 38.123 38.000 -0.659 0.000 1.025 72 I HN 0.536 nan 8.210 nan 0.000 0.396 73 G N 0.890 109.651 108.800 -0.065 0.000 2.579 73 G HA2 0.552 4.513 3.960 0.001 0.000 0.292 73 G HA3 0.552 4.513 3.960 0.001 0.000 0.292 73 G C -1.852 173.074 174.900 0.044 0.000 1.484 73 G CA -0.454 44.604 45.100 -0.070 0.000 0.813 73 G HN 0.344 nan 8.290 nan 0.000 0.515 74 Y N -2.250 118.011 120.300 -0.065 0.000 2.713 74 Y HA 0.826 5.377 4.550 0.001 0.000 0.335 74 Y C -1.673 174.170 175.900 -0.094 0.000 1.222 74 Y CA -1.583 56.474 58.100 -0.071 0.000 1.061 74 Y CB 1.467 39.890 38.460 -0.061 0.000 1.314 74 Y HN 1.151 nan 8.280 nan 0.000 0.453 75 V N 1.561 121.528 119.914 0.088 0.000 2.971 75 V HA 0.843 4.964 4.120 0.001 0.000 0.309 75 V C -1.101 174.929 176.094 -0.107 0.000 1.130 75 V CA 0.241 62.486 62.300 -0.092 0.000 0.964 75 V CB 2.208 33.939 31.823 -0.152 0.000 1.029 75 V HN 1.427 nan 8.190 nan 0.000 0.427 76 T N 2.893 117.244 114.554 -0.339 0.000 2.887 76 T HA 0.823 5.174 4.350 0.001 0.000 0.288 76 T C -1.200 173.084 174.700 -0.694 0.000 1.021 76 T CA -0.437 61.473 62.100 -0.317 0.000 1.000 76 T CB 1.528 70.294 68.868 -0.171 0.000 1.034 76 T HN 0.490 nan 8.240 nan 0.000 0.467 77 F N 2.683 122.592 119.950 -0.069 0.000 2.557 77 F HA 0.757 5.285 4.527 0.002 0.000 0.316 77 F C -0.278 175.442 175.800 -0.134 0.000 1.141 77 F CA -1.018 56.919 58.000 -0.104 0.000 0.922 77 F CB 2.032 40.947 39.000 -0.141 0.000 1.194 77 F HN 0.878 nan 8.300 nan 0.000 0.443 78 L N -0.818 120.420 121.223 0.024 0.000 2.892 78 L HA 0.655 4.996 4.340 0.001 0.000 0.269 78 L C -1.772 175.103 176.870 0.009 0.000 1.058 78 L CA -1.328 53.479 54.840 -0.055 0.000 0.923 78 L CB 1.438 43.487 42.059 -0.017 0.000 1.518 78 L HN 0.275 nan 8.230 nan 0.000 0.402 79 Y N 0.547 120.875 120.300 0.047 0.000 2.480 79 Y HA 0.328 4.879 4.550 0.001 0.000 0.338 79 Y C -2.015 173.930 175.900 0.076 0.000 1.220 79 Y CA -1.568 56.568 58.100 0.060 0.000 1.430 79 Y CB -0.281 38.209 38.460 0.049 0.000 1.311 79 Y HN 0.353 nan 8.280 nan 0.000 0.575 80 P HA -0.089 nan 4.420 nan 0.000 0.264 80 P C -0.505 176.916 177.300 0.201 0.000 1.183 80 P CA 0.033 63.276 63.100 0.240 0.000 0.763 80 P CB 0.420 32.292 31.700 0.287 0.000 0.807 81 D N 4.739 125.258 120.400 0.199 0.000 2.531 81 D HA -0.050 4.591 4.640 0.001 0.000 0.239 81 D C -1.393 174.969 176.300 0.103 0.000 1.144 81 D CA -1.212 52.892 54.000 0.172 0.000 0.869 81 D CB 0.214 41.139 40.800 0.209 0.000 1.160 81 D HN 0.187 nan 8.370 nan 0.000 0.484 82 P HA -0.114 nan 4.420 nan 0.000 0.226 82 P C -0.300 176.727 177.300 -0.454 0.000 1.146 82 P CA 1.108 64.066 63.100 -0.238 0.000 0.773 82 P CB -0.044 31.445 31.700 -0.353 0.000 0.772 83 Y N -0.619 119.724 120.300 0.072 0.000 2.781 83 Y HA 0.359 4.910 4.550 0.002 0.000 0.326 83 Y C 0.732 176.678 175.900 0.076 0.000 1.019 83 Y CA -0.373 57.764 58.100 0.061 0.000 1.372 83 Y CB 0.010 38.502 38.460 0.053 0.000 1.260 83 Y HN -0.051 nan 8.280 nan 0.000 0.546 84 E N -1.569 118.717 120.200 0.144 0.000 2.459 84 E HA 0.300 4.651 4.350 0.001 0.000 0.275 84 E C 0.235 176.856 176.600 0.035 0.000 0.987 84 E CA -0.489 55.998 56.400 0.144 0.000 0.828 84 E CB 1.611 31.467 29.700 0.259 0.000 1.428 84 E HN -0.045 nan 8.360 nan 0.000 0.457 85 T N -0.383 114.108 114.554 -0.105 0.000 2.904 85 T HA -0.081 4.269 4.350 0.001 0.000 0.267 85 T C 0.862 175.346 174.700 -0.359 0.000 1.059 85 T CA 1.079 62.962 62.100 -0.362 0.000 1.137 85 T CB -0.122 68.316 68.868 -0.717 0.000 0.879 85 T HN 0.427 nan 8.240 nan 0.000 0.467 86 W N 1.899 123.257 121.300 0.096 0.000 3.180 86 W HA 0.200 4.861 4.660 0.001 0.000 0.254 86 W C 2.131 178.683 176.519 0.055 0.000 1.318 86 W CA 0.049 57.450 57.345 0.092 0.000 1.608 86 W CB -0.313 29.220 29.460 0.121 0.000 1.124 86 W HN 0.243 nan 8.180 nan 0.000 0.694 87 S N -1.260 114.533 115.700 0.155 0.000 2.540 87 S HA 0.061 4.532 4.470 0.001 0.000 0.218 87 S C 0.429 175.048 174.600 0.031 0.000 0.977 87 S CA -0.421 57.824 58.200 0.076 0.000 0.918 87 S CB -0.155 63.068 63.200 0.038 0.000 0.806 87 S HN 0.256 nan 8.310 nan 0.000 0.496 88 E N 1.031 121.261 120.200 0.050 0.000 2.415 88 E HA 0.370 4.721 4.350 0.001 0.000 0.263 88 E C 1.176 177.883 176.600 0.178 0.000 0.995 88 E CA 0.838 57.279 56.400 0.068 0.000 0.915 88 E CB 0.016 29.747 29.700 0.053 0.000 0.951 88 E HN 0.517 nan 8.360 nan 0.000 0.449 89 G N 4.533 113.408 108.800 0.125 0.000 2.241 89 G HA2 -0.340 3.621 3.960 0.001 0.000 0.244 89 G HA3 -0.340 3.621 3.960 0.001 0.000 0.244 89 G C 0.216 175.198 174.900 0.138 0.000 0.998 89 G CA 0.049 45.256 45.100 0.178 0.000 0.621 89 G HN 0.734 nan 8.290 nan 0.000 0.519 90 N N 0.264 118.992 118.700 0.047 0.000 2.696 90 N HA -0.162 4.579 4.740 0.001 0.000 0.256 90 N C -0.190 175.273 175.510 -0.077 0.000 1.031 90 N CA 1.296 54.304 53.050 -0.069 0.000 0.730 90 N CB -1.401 37.032 38.487 -0.090 0.000 0.894 90 N HN 0.829 nan 8.380 nan 0.000 0.544 91 N N 1.505 120.173 118.700 -0.053 0.000 2.431 91 N HA 0.088 4.829 4.740 0.001 0.000 0.265 91 N C -1.247 174.188 175.510 -0.124 0.000 1.184 91 N CA -1.145 51.891 53.050 -0.023 0.000 0.943 91 N CB 0.902 39.354 38.487 -0.059 0.000 1.080 91 N HN 0.132 nan 8.380 nan 0.000 0.477 92 P HA -0.035 nan 4.420 nan 0.000 0.242 92 P C -0.206 176.996 177.300 -0.163 0.000 1.197 92 P CA 0.930 63.867 63.100 -0.272 0.000 0.765 92 P CB -0.000 31.457 31.700 -0.405 0.000 0.936 93 Y N -0.818 119.606 120.300 0.207 0.000 2.612 93 Y HA 0.363 4.914 4.550 0.001 0.000 0.250 93 Y C 1.026 177.069 175.900 0.239 0.000 1.175 93 Y CA -0.514 57.648 58.100 0.104 0.000 1.205 93 Y CB 0.253 38.640 38.460 -0.121 0.000 1.201 93 Y HN -0.174 nan 8.280 nan 0.000 0.532 94 I N 1.796 122.583 120.570 0.361 0.000 2.355 94 I HA 0.284 4.455 4.170 0.001 0.000 0.288 94 I C -0.631 175.693 176.117 0.345 0.000 0.999 94 I CA -0.361 61.090 61.300 0.252 0.000 1.163 94 I CB 1.221 39.280 38.000 0.098 0.000 1.316 94 I HN -0.053 nan 8.210 nan 0.000 0.454 95 L N 5.798 127.177 121.223 0.261 0.000 2.334 95 L HA 0.540 4.881 4.340 0.001 0.000 0.270 95 L C -0.128 176.817 176.870 0.126 0.000 1.018 95 L CA -0.636 54.314 54.840 0.183 0.000 0.811 95 L CB 2.200 44.287 42.059 0.047 0.000 1.271 95 L HN 0.575 nan 8.230 nan 0.000 0.443 96 E N 1.845 122.116 120.200 0.118 0.000 2.199 96 E HA 0.302 4.653 4.350 0.001 0.000 0.269 96 E C -1.265 175.355 176.600 0.034 0.000 0.899 96 E CA -0.749 55.687 56.400 0.059 0.000 0.772 96 E CB 2.114 31.849 29.700 0.057 0.000 1.155 96 E HN 0.487 nan 8.360 nan 0.000 0.408 97 L N 5.782 126.988 121.223 -0.029 0.000 2.363 97 L HA 0.303 4.644 4.340 0.001 0.000 0.286 97 L C 1.050 177.805 176.870 -0.191 0.000 1.106 97 L CA 0.067 54.761 54.840 -0.244 0.000 0.859 97 L CB 0.269 42.209 42.059 -0.198 0.000 1.223 97 L HN 0.943 nan 8.230 nan 0.000 0.446 98 G N 3.957 112.629 108.800 -0.212 0.000 2.421 98 G HA2 0.156 4.117 3.960 0.001 0.000 0.216 98 G HA3 0.156 4.117 3.960 0.001 0.000 0.216 98 G C 0.413 175.237 174.900 -0.127 0.000 1.171 98 G CA 0.772 45.800 45.100 -0.120 0.000 0.775 98 G HN 0.763 nan 8.290 nan 0.000 0.543 99 A N -1.494 121.198 122.820 -0.212 0.000 2.608 99 A HA 0.662 4.983 4.320 0.001 0.000 0.292 99 A C -1.805 175.645 177.584 -0.223 0.000 1.066 99 A CA -0.495 51.416 52.037 -0.210 0.000 0.676 99 A CB 1.041 19.630 19.000 -0.686 0.000 1.277 99 A HN 0.580 nan 8.150 nan 0.000 0.413 100 I N 0.488 120.967 120.570 -0.151 0.000 2.548 100 I HA 0.639 4.810 4.170 0.001 0.000 0.287 100 I C -0.907 175.071 176.117 -0.231 0.000 1.103 100 I CA -0.020 61.127 61.300 -0.254 0.000 1.049 100 I CB 1.516 39.422 38.000 -0.157 0.000 1.232 100 I HN 0.844 nan 8.210 nan 0.000 0.429 101 E N 5.776 125.655 120.200 -0.534 0.000 2.356 101 E HA 0.724 5.075 4.350 0.001 0.000 0.275 101 E C -1.970 174.441 176.600 -0.315 0.000 0.904 101 E CA -0.721 55.469 56.400 -0.351 0.000 0.757 101 E CB 2.809 32.301 29.700 -0.345 0.000 1.232 101 E HN 0.384 nan 8.360 nan 0.000 0.442 102 V N 2.062 121.907 119.914 -0.114 0.000 2.711 102 V HA 0.462 4.583 4.120 0.001 0.000 0.304 102 V C -0.254 175.865 176.094 0.042 0.000 1.097 102 V CA -0.815 61.454 62.300 -0.053 0.000 0.906 102 V CB 1.573 33.368 31.823 -0.046 0.000 1.015 102 V HN 0.909 nan 8.190 nan 0.000 0.427 103 A N 3.294 126.172 122.820 0.096 0.000 2.561 103 A HA 0.494 4.815 4.320 0.001 0.000 0.234 103 A C 1.705 179.388 177.584 0.166 0.000 1.055 103 A CA 0.719 52.854 52.037 0.164 0.000 0.756 103 A CB 0.245 19.398 19.000 0.256 0.000 0.986 103 A HN 1.756 nan 8.150 nan 0.000 0.505 104 A N 2.721 125.605 122.820 0.107 0.000 1.903 104 A HA -0.268 4.053 4.320 0.001 0.000 0.219 104 A C 2.124 179.730 177.584 0.037 0.000 1.191 104 A CA 2.184 54.260 52.037 0.064 0.000 0.638 104 A CB -0.569 18.459 19.000 0.046 0.000 0.823 104 A HN 1.042 nan 8.150 nan 0.000 0.451 105 R N -2.322 118.184 120.500 0.009 0.000 2.237 105 R HA 0.031 4.372 4.340 0.001 0.000 0.219 105 R C 0.765 176.919 176.300 -0.244 0.000 1.080 105 R CA 1.408 57.426 56.100 -0.137 0.000 0.995 105 R CB -0.465 29.697 30.300 -0.229 0.000 0.875 105 R HN 0.412 nan 8.270 nan 0.000 0.462 106 F N 1.323 121.261 119.950 -0.019 0.000 2.660 106 F HA 0.335 4.862 4.527 0.001 0.000 0.302 106 F C 0.660 176.434 175.800 -0.043 0.000 1.103 106 F CA -0.446 57.536 58.000 -0.029 0.000 1.340 106 F CB 0.268 39.251 39.000 -0.028 0.000 1.048 106 F HN -0.204 nan 8.300 nan 0.000 0.551 107 R N -0.363 120.182 120.500 0.075 0.000 2.528 107 R HA 0.466 4.807 4.340 0.001 0.000 0.271 107 R C 1.151 177.441 176.300 -0.017 0.000 1.056 107 R CA 0.309 56.420 56.100 0.017 0.000 1.117 107 R CB 0.595 30.892 30.300 -0.006 0.000 1.085 107 R HN 0.275 nan 8.270 nan 0.000 0.530 108 G N 0.976 109.749 108.800 -0.045 0.000 2.160 108 G HA2 -0.240 3.721 3.960 0.001 0.000 0.251 108 G HA3 -0.240 3.721 3.960 0.001 0.000 0.251 108 G C 0.333 175.208 174.900 -0.040 0.000 1.008 108 G CA 0.025 45.092 45.100 -0.055 0.000 0.724 108 G HN 0.525 nan 8.290 nan 0.000 0.514 109 Q N -0.709 119.075 119.800 -0.027 0.000 2.135 109 Q HA 0.163 4.504 4.340 0.001 0.000 0.222 109 Q C 1.123 177.101 176.000 -0.037 0.000 0.808 109 Q CA 0.221 56.015 55.803 -0.015 0.000 1.049 109 Q CB 0.506 29.264 28.738 0.033 0.000 1.168 109 Q HN 0.683 nan 8.270 nan 0.000 0.483 110 Q N -0.826 118.933 119.800 -0.069 0.000 2.460 110 Q HA -0.233 4.108 4.340 0.001 0.000 0.248 110 Q C 1.064 176.991 176.000 -0.123 0.000 0.847 110 Q CA 0.817 56.553 55.803 -0.113 0.000 1.214 110 Q CB -2.361 26.308 28.738 -0.115 0.000 1.523 110 Q HN 0.497 nan 8.270 nan 0.000 0.602 111 I N -0.615 119.902 120.570 -0.088 0.000 2.202 111 I HA -0.185 3.985 4.170 0.001 0.000 0.242 111 I C 2.367 178.414 176.117 -0.118 0.000 1.091 111 I CA 1.660 62.904 61.300 -0.093 0.000 1.368 111 I CB -0.495 37.464 38.000 -0.068 0.000 1.058 111 I HN 0.375 nan 8.210 nan 0.000 0.410 112 G N 0.883 109.611 108.800 -0.121 0.000 2.446 112 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 112 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 112 G C 1.904 176.721 174.900 -0.138 0.000 1.168 112 G CA 0.943 45.967 45.100 -0.127 0.000 0.771 112 G HN 0.226 nan 8.290 nan 0.000 0.551 113 K N 0.295 120.578 120.400 -0.195 0.000 2.032 113 K HA 0.012 4.333 4.320 0.001 0.000 0.209 113 K C 2.574 179.006 176.600 -0.279 0.000 1.048 113 K CA 1.338 57.435 56.287 -0.318 0.000 0.927 113 K CB -0.358 31.814 32.500 -0.548 0.000 0.712 113 K HN 0.236 nan 8.250 nan 0.000 0.441 114 K N 0.048 120.318 120.400 -0.217 0.000 2.103 114 K HA 0.086 4.407 4.320 0.001 0.000 0.204 114 K C 2.097 178.639 176.600 -0.096 0.000 1.052 114 K CA 0.683 56.883 56.287 -0.145 0.000 0.945 114 K CB -0.484 31.936 32.500 -0.132 0.000 0.722 114 K HN 0.058 nan 8.250 nan 0.000 0.443 115 L N 1.407 122.574 121.223 -0.092 0.000 2.043 115 L HA -0.186 4.155 4.340 0.001 0.000 0.212 115 L C 2.199 179.068 176.870 -0.002 0.000 1.075 115 L CA 1.532 56.338 54.840 -0.057 0.000 0.752 115 L CB -0.755 41.262 42.059 -0.071 0.000 0.891 115 L HN 0.113 nan 8.230 nan 0.000 0.432 116 L N -1.546 119.679 121.223 0.004 0.000 2.044 116 L HA -0.180 4.161 4.340 0.001 0.000 0.205 116 L C 2.416 179.318 176.870 0.053 0.000 1.075 116 L CA 1.002 55.883 54.840 0.069 0.000 0.747 116 L CB -0.591 41.510 42.059 0.070 0.000 0.903 116 L HN 0.288 nan 8.230 nan 0.000 0.435 117 E N 0.026 120.254 120.200 0.046 0.000 2.065 117 E HA -0.253 4.098 4.350 0.001 0.000 0.201 117 E C 2.211 178.805 176.600 -0.011 0.000 1.016 117 E CA 1.836 58.266 56.400 0.050 0.000 0.818 117 E CB -0.225 29.509 29.700 0.057 0.000 0.749 117 E HN 0.256 nan 8.360 nan 0.000 0.453 118 V N 1.283 121.172 119.914 -0.042 0.000 2.490 118 V HA -0.160 3.961 4.120 0.001 0.000 0.250 118 V C 1.257 177.301 176.094 -0.084 0.000 1.061 118 V CA 0.894 63.146 62.300 -0.081 0.000 1.064 118 V CB -0.232 31.520 31.823 -0.118 0.000 0.670 118 V HN 0.108 nan 8.190 nan 0.000 0.461 122 D N 2.947 123.302 120.400 -0.074 0.000 2.336 122 D HA 0.160 4.800 4.640 0.001 0.000 0.249 122 D C -1.270 174.999 176.300 -0.052 0.000 1.213 122 D CA -1.601 52.363 54.000 -0.060 0.000 0.870 122 D CB 1.481 42.229 40.800 -0.086 0.000 1.076 122 D HN 0.016 nan 8.370 nan 0.000 0.483 123 P HA -0.135 nan 4.420 nan 0.000 0.218 123 P C 0.421 177.732 177.300 0.018 0.000 1.146 123 P CA 0.630 63.743 63.100 0.021 0.000 0.820 123 P CB -0.025 31.703 31.700 0.047 0.000 0.778 127 H N -0.760 118.249 119.070 -0.103 0.000 2.549 127 H HA 0.235 4.791 4.556 0.001 0.000 0.279 127 H C -0.344 174.778 175.328 -0.344 0.000 1.018 127 H CA 0.347 56.269 56.048 -0.210 0.000 1.175 127 H CB 0.705 30.278 29.762 -0.315 0.000 1.485 127 H HN 0.005 nan 8.280 nan 0.000 0.543 128 Y N 0.496 120.810 120.300 0.024 0.000 2.468 128 Y HA 0.284 4.835 4.550 0.002 0.000 0.342 128 Y C -0.215 175.670 175.900 -0.025 0.000 1.021 128 Y CA -0.817 57.319 58.100 0.061 0.000 1.079 128 Y CB 2.238 40.709 38.460 0.018 0.000 1.226 128 Y HN -0.046 nan 8.280 nan 0.000 0.460 129 L N 4.794 126.081 121.223 0.105 0.000 2.255 129 L HA 0.547 4.888 4.340 0.001 0.000 0.289 129 L C -1.282 175.552 176.870 -0.061 0.000 1.046 129 L CA -0.225 54.571 54.840 -0.073 0.000 0.816 129 L CB 0.070 42.011 42.059 -0.197 0.000 1.197 129 L HN 0.574 nan 8.230 nan 0.000 0.427 130 I N 6.420 126.940 120.570 -0.084 0.000 2.330 130 I HA 0.251 4.422 4.170 0.001 0.000 0.289 130 I C -0.321 175.728 176.117 -0.114 0.000 1.001 130 I CA -0.721 60.561 61.300 -0.030 0.000 1.193 130 I CB 1.379 39.406 38.000 0.045 0.000 1.345 130 I HN 0.492 nan 8.210 nan 0.000 0.461 131 L N 4.016 125.158 121.223 -0.136 0.000 2.331 131 L HA 0.926 5.267 4.340 0.001 0.000 0.268 131 L C -0.166 176.626 176.870 -0.129 0.000 1.015 131 L CA -0.225 54.501 54.840 -0.189 0.000 0.807 131 L CB 1.856 43.756 42.059 -0.266 0.000 1.293 131 L HN 0.436 nan 8.230 nan 0.000 0.451 132 T N -0.548 113.915 114.554 -0.152 0.000 2.889 132 T HA 0.714 5.065 4.350 0.001 0.000 0.315 132 T C -1.278 173.314 174.700 -0.180 0.000 1.291 132 T CA 0.056 62.079 62.100 -0.129 0.000 1.028 132 T CB 1.429 70.268 68.868 -0.048 0.000 1.235 132 T HN 1.162 nan 8.240 nan 0.000 0.491 133 T N 1.334 115.794 114.554 -0.157 0.000 2.841 133 T HA 0.760 5.111 4.350 0.001 0.000 0.285 133 T C -1.136 173.413 174.700 -0.253 0.000 0.991 133 T CA -0.886 61.068 62.100 -0.245 0.000 0.966 133 T CB 1.663 70.421 68.868 -0.184 0.000 0.962 133 T HN 0.416 nan 8.240 nan 0.000 0.438 134 E N 2.475 122.448 120.200 -0.379 0.000 2.210 134 E HA 0.365 4.716 4.350 0.001 0.000 0.266 134 E C -1.434 174.774 176.600 -0.654 0.000 0.883 134 E CA -0.598 55.681 56.400 -0.202 0.000 0.761 134 E CB 2.185 32.005 29.700 0.201 0.000 1.156 134 E HN 0.745 nan 8.360 nan 0.000 0.412 135 Y N 1.276 121.278 120.300 -0.496 0.000 2.350 135 Y HA 0.085 4.636 4.550 0.001 0.000 0.338 135 Y C 1.099 175.871 175.900 -1.879 0.000 0.961 135 Y CA -0.982 56.353 58.100 -1.274 0.000 1.100 135 Y CB 0.843 38.260 38.460 -1.738 0.000 1.179 135 Y HN 0.576 nan 8.280 nan 0.000 0.454 136 Y N 0.601 119.763 120.300 -1.897 0.000 2.333 136 Y HA -0.220 4.331 4.550 0.002 0.000 0.290 136 Y C 1.355 176.436 175.900 -1.364 0.000 1.144 136 Y CA 0.902 57.629 58.100 -2.288 0.000 1.228 136 Y CB -0.444 37.125 38.460 -1.485 0.000 0.985 136 Y HN 0.701 nan 8.280 nan 0.000 0.542 137 W N -0.271 120.082 121.300 -1.578 0.000 2.825 137 W HA 0.138 4.799 4.660 0.001 0.000 0.243 137 W C 1.125 177.291 176.519 -0.588 0.000 1.293 137 W CA 0.713 57.383 57.345 -1.127 0.000 1.403 137 W CB -1.431 27.432 29.460 -0.995 0.000 1.134 137 W HN 0.177 nan 8.180 nan 0.000 0.666 138 H N -1.735 116.966 119.070 -0.615 0.000 2.547 138 H HA 0.021 4.577 4.556 0.002 0.000 0.272 138 H C 0.395 175.613 175.328 -0.183 0.000 0.971 138 H CA -0.338 55.528 56.048 -0.305 0.000 1.245 138 H CB -0.023 29.587 29.762 -0.253 0.000 1.440 138 H HN -0.110 nan 8.280 nan 0.000 0.540 139 W N 2.208 123.344 121.300 -0.274 0.000 2.190 139 W HA 0.034 4.695 4.660 0.001 0.000 0.330 139 W C 0.368 176.645 176.519 -0.404 0.000 1.299 139 W CA -1.031 56.010 57.345 -0.507 0.000 1.215 139 W CB -0.182 28.605 29.460 -1.122 0.000 1.147 139 W HN 0.129 nan 8.180 nan 0.000 0.563 140 D N 3.031 123.412 120.400 -0.031 0.000 2.435 140 D HA 0.137 4.778 4.640 0.001 0.000 0.230 140 D C 0.856 177.195 176.300 0.065 0.000 1.215 140 D CA 0.185 54.208 54.000 0.038 0.000 0.947 140 D CB 0.239 41.101 40.800 0.103 0.000 1.048 140 D HN 0.280 nan 8.370 nan 0.000 0.512 141 L N 2.471 123.706 121.223 0.021 0.000 2.375 141 L HA 0.012 4.353 4.340 0.001 0.000 0.215 141 L C 2.357 179.278 176.870 0.086 0.000 1.108 141 L CA -0.101 54.784 54.840 0.076 0.000 0.830 141 L CB -0.237 41.860 42.059 0.062 0.000 0.959 141 L HN 0.183 nan 8.230 nan 0.000 0.457 142 K N 0.762 121.198 120.400 0.061 0.000 2.007 142 K HA -0.007 4.314 4.320 0.001 0.000 0.206 142 K C 2.048 178.682 176.600 0.058 0.000 1.047 142 K CA 1.207 57.526 56.287 0.052 0.000 0.937 142 K CB -0.858 31.664 32.500 0.036 0.000 0.718 142 K HN 0.472 nan 8.250 nan 0.000 0.438 143 G N 0.441 109.279 108.800 0.063 0.000 2.459 143 G HA2 -0.286 3.675 3.960 0.001 0.000 0.217 143 G HA3 -0.286 3.675 3.960 0.001 0.000 0.217 143 G C 1.805 176.746 174.900 0.068 0.000 1.183 143 G CA 1.630 46.767 45.100 0.061 0.000 0.776 143 G HN 0.645 nan 8.290 nan 0.000 0.552 144 S N -0.095 115.667 115.700 0.104 0.000 2.428 144 S HA 0.246 4.717 4.470 0.001 0.000 0.230 144 S C 2.051 176.701 174.600 0.082 0.000 1.014 144 S CA 1.198 59.458 58.200 0.100 0.000 0.957 144 S CB -0.509 62.794 63.200 0.173 0.000 0.784 144 S HN 1.677 nan 8.310 nan 0.000 0.499 145 G N 0.664 109.517 108.800 0.089 0.000 2.198 145 G HA2 -0.227 3.734 3.960 0.001 0.000 0.260 145 G HA3 -0.227 3.734 3.960 0.001 0.000 0.260 145 G C -0.258 174.695 174.900 0.089 0.000 1.025 145 G CA 0.472 45.617 45.100 0.074 0.000 0.769 145 G HN 0.581 nan 8.290 nan 0.000 0.507 146 L N 1.291 122.592 121.223 0.130 0.000 2.344 146 L HA 0.787 5.128 4.340 0.001 0.000 0.272 146 L C 1.105 178.078 176.870 0.172 0.000 1.035 146 L CA -0.123 54.806 54.840 0.149 0.000 0.807 146 L CB 1.641 43.817 42.059 0.195 0.000 1.237 146 L HN 0.538 nan 8.230 nan 0.000 0.442 147 S N 1.810 117.608 115.700 0.163 0.000 2.603 147 S HA 0.256 4.727 4.470 0.001 0.000 0.268 147 S C 1.257 175.994 174.600 0.229 0.000 1.317 147 S CA -0.460 57.848 58.200 0.180 0.000 1.012 147 S CB 1.048 64.352 63.200 0.174 0.000 0.926 147 S HN 0.435 nan 8.310 nan 0.000 0.539 148 V N 0.689 120.729 119.914 0.211 0.000 2.282 148 V HA -0.201 3.920 4.120 0.001 0.000 0.249 148 V C 1.984 178.179 176.094 0.168 0.000 1.057 148 V CA 2.135 64.553 62.300 0.197 0.000 1.032 148 V CB -1.159 30.652 31.823 -0.020 0.000 0.645 148 V HN 0.968 nan 8.190 nan 0.000 0.447 149 W N -0.126 121.288 121.300 0.190 0.000 2.476 149 W HA -0.032 4.629 4.660 0.002 0.000 0.281 149 W C 2.269 178.841 176.519 0.089 0.000 1.230 149 W CA 0.919 58.347 57.345 0.138 0.000 1.287 149 W CB -0.292 29.213 29.460 0.075 0.000 1.108 149 W HN 0.250 nan 8.180 nan 0.000 0.567 150 D N -1.152 119.414 120.400 0.278 0.000 2.117 150 D HA -0.227 4.414 4.640 0.001 0.000 0.198 150 D C 1.676 178.013 176.300 0.062 0.000 0.982 150 D CA 1.224 55.312 54.000 0.146 0.000 0.828 150 D CB -0.725 40.144 40.800 0.115 0.000 0.967 150 D HN 0.133 nan 8.370 nan 0.000 0.464 151 Y N 1.455 121.716 120.300 -0.065 0.000 2.145 151 Y HA -0.209 4.342 4.550 0.001 0.000 0.286 151 Y C 2.536 178.139 175.900 -0.494 0.000 1.145 151 Y CA 1.913 59.853 58.100 -0.265 0.000 1.148 151 Y CB -0.082 38.234 38.460 -0.240 0.000 0.981 151 Y HN -0.182 nan 8.280 nan 0.000 0.507 152 R N 0.585 120.949 120.500 -0.227 0.000 2.083 152 R HA -0.198 4.143 4.340 0.001 0.000 0.237 152 R C 2.155 178.376 176.300 -0.131 0.000 1.137 152 R CA 2.241 58.167 56.100 -0.290 0.000 0.951 152 R CB -0.257 30.006 30.300 -0.061 0.000 0.851 152 R HN 0.253 nan 8.270 nan 0.000 0.434 153 K N 0.069 120.462 120.400 -0.011 0.000 2.057 153 K HA -0.075 4.246 4.320 0.001 0.000 0.207 153 K C 1.107 177.660 176.600 -0.077 0.000 1.049 153 K CA 1.202 57.491 56.287 0.003 0.000 0.931 153 K CB -0.245 32.287 32.500 0.052 0.000 0.714 153 K HN 0.200 nan 8.250 nan 0.000 0.440 161 H N 0.810 119.871 119.070 -0.015 0.000 2.422 161 H HA 0.029 4.586 4.556 0.002 0.000 0.298 161 H C 1.934 177.253 175.328 -0.014 0.000 1.098 161 H CA 2.213 58.249 56.048 -0.020 0.000 1.315 161 H CB -0.023 29.721 29.762 -0.029 0.000 1.382 161 H HN 0.301 nan 8.280 nan 0.000 0.523 162 G N -1.845 107.047 108.800 0.154 0.000 2.920 162 G HA2 0.195 4.156 3.960 0.001 0.000 0.208 162 G HA3 0.195 4.156 3.960 0.001 0.000 0.208 162 G C 1.176 176.105 174.900 0.049 0.000 1.159 162 G CA 0.440 45.602 45.100 0.102 0.000 0.784 162 G HN 0.704 nan 8.290 nan 0.000 0.535 163 G N -0.988 107.829 108.800 0.030 0.000 2.176 163 G HA2 -0.223 3.738 3.960 0.001 0.000 0.232 163 G HA3 -0.223 3.738 3.960 0.001 0.000 0.232 163 G C 0.199 175.124 174.900 0.042 0.000 0.986 163 G CA 0.026 45.134 45.100 0.013 0.000 0.643 163 G HN 0.363 nan 8.290 nan 0.000 0.522 164 L N 1.196 122.456 121.223 0.062 0.000 2.349 164 L HA 0.664 5.005 4.340 0.001 0.000 0.275 164 L C 0.828 177.762 176.870 0.106 0.000 1.115 164 L CA -0.315 54.580 54.840 0.092 0.000 0.820 164 L CB 1.653 43.764 42.059 0.086 0.000 1.135 164 L HN 0.595 nan 8.230 nan 0.000 0.445 165 V N 0.531 120.539 119.914 0.157 0.000 2.962 165 V HA 0.564 4.685 4.120 0.001 0.000 0.313 165 V C -0.390 175.787 176.094 0.138 0.000 1.099 165 V CA -1.125 61.236 62.300 0.101 0.000 0.971 165 V CB 1.657 33.471 31.823 -0.015 0.000 1.028 165 V HN 0.529 nan 8.190 nan 0.000 0.430 166 F N 3.508 123.436 119.950 -0.037 0.000 2.572 166 F HA 0.614 5.141 4.527 0.001 0.000 0.370 166 F C -0.955 174.767 175.800 -0.130 0.000 1.103 166 F CA -0.192 57.811 58.000 0.005 0.000 1.286 166 F CB 0.140 39.138 39.000 -0.003 0.000 1.105 166 F HN 0.483 nan 8.300 nan 0.000 0.583 167 F N 6.146 125.581 119.950 -0.860 0.000 2.547 167 F HA 0.442 4.970 4.527 0.001 0.000 0.316 167 F C -2.187 172.966 175.800 -1.079 0.000 1.121 167 F CA -2.227 55.311 58.000 -0.771 0.000 0.911 167 F CB 1.519 40.410 39.000 -0.182 0.000 1.179 167 F HN 0.368 nan 8.300 nan 0.000 0.443 168 P HA 0.216 nan 4.420 nan 0.000 0.269 168 P C -0.529 176.733 177.300 -0.062 0.000 1.215 168 P CA -0.064 62.895 63.100 -0.236 0.000 0.780 168 P CB 1.067 32.759 31.700 -0.012 0.000 0.898 169 T N -0.150 114.429 114.554 0.042 0.000 2.885 169 T HA 0.304 4.655 4.350 0.001 0.000 0.322 169 T C -0.780 173.981 174.700 0.101 0.000 1.387 169 T CA -0.539 61.611 62.100 0.084 0.000 1.041 169 T CB 0.689 69.673 68.868 0.193 0.000 1.287 169 T HN 0.432 nan 8.240 nan 0.000 0.491 170 D N 1.460 121.903 120.400 0.072 0.000 2.368 170 D HA 0.149 4.790 4.640 0.001 0.000 0.218 170 D C 0.222 176.568 176.300 0.076 0.000 1.112 170 D CA -0.327 53.710 54.000 0.063 0.000 0.834 170 D CB -0.166 40.647 40.800 0.021 0.000 0.953 170 D HN 0.529 nan 8.370 nan 0.000 0.505 171 D N 1.213 121.682 120.400 0.114 0.000 2.472 171 D HA 0.004 4.645 4.640 0.001 0.000 0.248 171 D C -1.363 175.036 176.300 0.165 0.000 1.174 171 D CA -1.186 52.888 54.000 0.123 0.000 0.883 171 D CB 1.413 42.371 40.800 0.263 0.000 1.149 171 D HN -0.120 nan 8.370 nan 0.000 0.488 172 P HA -0.176 nan 4.420 nan 0.000 0.215 172 P C 0.989 178.414 177.300 0.209 0.000 1.157 172 P CA 1.113 64.297 63.100 0.141 0.000 0.874 172 P CB 0.167 31.927 31.700 0.101 0.000 0.790 173 E N -0.706 119.652 120.200 0.263 0.000 2.047 173 E HA -0.136 4.215 4.350 0.001 0.000 0.191 173 E C 1.994 178.897 176.600 0.505 0.000 0.987 173 E CA 0.874 57.495 56.400 0.368 0.000 0.799 173 E CB -0.460 29.451 29.700 0.352 0.000 0.752 173 E HN 0.117 nan 8.360 nan 0.000 0.449 174 I N 0.714 121.574 120.570 0.484 0.000 2.226 174 I HA -0.230 3.941 4.170 0.001 0.000 0.245 174 I C 2.351 178.628 176.117 0.266 0.000 1.100 174 I CA 1.003 62.502 61.300 0.332 0.000 1.374 174 I CB -0.192 37.961 38.000 0.254 0.000 1.057 174 I HN 0.142 nan 8.210 nan 0.000 0.413 175 A N 0.380 123.349 122.820 0.249 0.000 2.168 175 A HA -0.131 4.190 4.320 0.001 0.000 0.215 175 A C 2.374 180.079 177.584 0.202 0.000 1.152 175 A CA 1.379 53.536 52.037 0.199 0.000 0.716 175 A CB -0.634 18.462 19.000 0.160 0.000 0.794 175 A HN 0.529 nan 8.150 nan 0.000 0.465 176 S N -1.197 114.662 115.700 0.265 0.000 2.447 176 S HA -0.089 4.382 4.470 0.001 0.000 0.233 176 S C 0.683 175.482 174.600 0.331 0.000 1.006 176 S CA 0.864 59.230 58.200 0.278 0.000 0.957 176 S CB -0.300 63.096 63.200 0.326 0.000 0.773 176 S HN 0.657 nan 8.310 nan 0.000 0.507 177 H N 0.521 119.732 119.070 0.235 0.000 2.947 177 H HA 0.294 4.851 4.556 0.002 0.000 0.354 177 H C -2.704 172.677 175.328 0.089 0.000 1.085 177 H CA -1.413 54.738 56.048 0.171 0.000 1.253 177 H CB 2.326 32.245 29.762 0.263 0.000 1.757 177 H HN -0.075 nan 8.280 nan 0.000 0.523 178 P HA -0.055 nan 4.420 nan 0.000 0.225 178 P C 0.992 178.356 177.300 0.107 0.000 1.148 178 P CA 1.081 64.242 63.100 0.102 0.000 0.779 178 P CB 0.148 31.944 31.700 0.160 0.000 0.780 179 A N -0.637 122.186 122.820 0.004 0.000 2.014 179 A HA -0.059 4.261 4.320 0.001 0.000 0.218 179 A C 1.163 178.659 177.584 -0.146 0.000 1.163 179 A CA 0.530 52.308 52.037 -0.432 0.000 0.652 179 A CB -0.965 17.623 19.000 -0.685 0.000 0.808 179 A HN 0.215 nan 8.150 nan 0.000 0.449 180 N N -0.067 118.580 118.700 -0.087 0.000 2.415 180 N HA 0.376 5.117 4.740 0.001 0.000 0.248 180 N C -0.122 175.400 175.510 0.019 0.000 1.271 180 N CA 0.756 53.718 53.050 -0.146 0.000 0.913 180 N CB 0.311 38.710 38.487 -0.147 0.000 1.129 180 N HN 0.661 nan 8.380 nan 0.000 0.444 181 C N -1.189 118.107 119.300 -0.006 0.000 3.307 181 C HA 0.694 5.155 4.460 0.001 0.000 0.333 181 C C -0.493 174.524 174.990 0.045 0.000 1.291 181 C CA -1.206 57.905 59.018 0.155 0.000 1.273 181 C CB 0.012 27.953 27.740 0.335 0.000 1.580 181 C HN 0.676 nan 8.230 nan 0.000 0.481 185 R N 2.066 122.545 120.500 -0.035 0.000 2.288 185 R HA 0.631 4.972 4.340 0.001 0.000 0.326 185 R C -1.362 174.897 176.300 -0.068 0.000 0.959 185 R CA -0.560 55.538 56.100 -0.003 0.000 0.834 185 R CB 0.451 30.753 30.300 0.003 0.000 1.157 185 R HN 0.650 nan 8.270 nan 0.000 0.470 186 I N 4.541 125.087 120.570 -0.041 0.000 2.291 186 I HA 0.210 4.381 4.170 0.001 0.000 0.292 186 I C 1.183 177.258 176.117 -0.069 0.000 1.064 186 I CA -0.427 60.829 61.300 -0.073 0.000 1.269 186 I CB 1.350 39.330 38.000 -0.034 0.000 1.418 186 I HN 0.690 nan 8.210 nan 0.000 0.485 187 G N 5.162 113.913 108.800 -0.081 0.000 2.559 187 G HA2 -0.022 3.939 3.960 0.001 0.000 0.235 187 G HA3 -0.022 3.939 3.960 0.001 0.000 0.235 187 G C 1.017 175.808 174.900 -0.183 0.000 1.266 187 G CA -0.502 44.531 45.100 -0.111 0.000 0.847 187 G HN 0.877 nan 8.290 nan 0.000 0.583 188 K N -0.247 119.991 120.400 -0.269 0.000 2.362 188 K HA -0.078 4.243 4.320 0.001 0.000 0.200 188 K C 0.787 177.011 176.600 -0.626 0.000 1.046 188 K CA 1.374 57.407 56.287 -0.424 0.000 0.952 188 K CB 0.023 32.239 32.500 -0.474 0.000 0.753 188 K HN 0.649 nan 8.250 nan 0.000 0.466 189 H N 0.402 119.273 119.070 -0.332 0.000 2.542 189 H HA 0.236 4.793 4.556 0.001 0.000 0.283 189 H C -0.584 174.550 175.328 -0.324 0.000 1.059 189 H CA -0.588 55.210 56.048 -0.416 0.000 1.162 189 H CB 0.775 30.023 29.762 -0.858 0.000 1.539 189 H HN -0.123 nan 8.280 nan 0.000 0.543 190 V N 1.772 121.577 119.914 -0.181 0.000 2.572 190 V HA 0.277 4.398 4.120 0.001 0.000 0.291 190 V C 0.866 176.902 176.094 -0.097 0.000 1.039 190 V CA -0.512 61.702 62.300 -0.143 0.000 1.055 190 V CB 0.728 32.484 31.823 -0.111 0.000 0.969 190 V HN 0.451 nan 8.190 nan 0.000 0.482 191 A N 7.077 129.840 122.820 -0.094 0.000 2.332 191 A HA 0.509 4.830 4.320 0.001 0.000 0.258 191 A C -1.204 176.375 177.584 -0.009 0.000 1.087 191 A CA -1.135 50.874 52.037 -0.047 0.000 0.802 191 A CB -0.025 18.945 19.000 -0.049 0.000 1.042 191 A HN 0.714 nan 8.150 nan 0.000 0.489 192 P HA -0.130 nan 4.420 nan 0.000 0.218 192 P C 0.779 178.112 177.300 0.055 0.000 1.148 192 P CA 1.434 64.552 63.100 0.031 0.000 0.822 192 P CB 0.173 31.889 31.700 0.027 0.000 0.784 193 E N -0.695 119.537 120.200 0.054 0.000 2.110 193 E HA -0.115 4.236 4.350 0.001 0.000 0.193 193 E C 1.978 178.657 176.600 0.132 0.000 0.988 193 E CA 0.958 57.406 56.400 0.080 0.000 0.804 193 E CB -1.028 28.714 29.700 0.071 0.000 0.745 193 E HN 0.037 nan 8.360 nan 0.000 0.458 194 V N 0.188 120.173 119.914 0.118 0.000 2.427 194 V HA -0.206 3.915 4.120 0.001 0.000 0.248 194 V C 2.161 178.356 176.094 0.169 0.000 1.051 194 V CA 1.241 63.633 62.300 0.154 0.000 1.048 194 V CB -0.332 31.544 31.823 0.089 0.000 0.666 194 V HN 0.148 nan 8.190 nan 0.000 0.456 195 V N 0.463 120.451 119.914 0.124 0.000 2.358 195 V HA -0.220 3.900 4.120 0.001 0.000 0.246 195 V C 2.723 178.939 176.094 0.203 0.000 1.047 195 V CA 1.889 64.282 62.300 0.156 0.000 1.035 195 V CB -1.152 30.735 31.823 0.106 0.000 0.658 195 V HN 0.545 nan 8.190 nan 0.000 0.452 196 A N -0.798 122.117 122.820 0.158 0.000 1.902 196 A HA -0.305 4.016 4.320 0.001 0.000 0.217 196 A C 2.136 179.830 177.584 0.184 0.000 1.181 196 A CA 2.234 54.353 52.037 0.136 0.000 0.623 196 A CB -0.932 18.124 19.000 0.095 0.000 0.818 196 A HN 0.754 nan 8.150 nan 0.000 0.443 197 H N -2.509 116.629 119.070 0.113 0.000 2.321 197 H HA -0.166 4.391 4.556 0.002 0.000 0.300 197 H C 1.876 177.304 175.328 0.166 0.000 1.087 197 H CA 1.609 57.731 56.048 0.123 0.000 1.319 197 H CB -0.182 29.659 29.762 0.132 0.000 1.379 197 H HN 0.494 nan 8.280 nan 0.000 0.501 198 F N 1.899 121.950 119.950 0.169 0.000 2.126 198 F HA -0.216 4.312 4.527 0.001 0.000 0.299 198 F C 1.788 177.638 175.800 0.083 0.000 1.096 198 F CA 1.757 59.798 58.000 0.068 0.000 1.255 198 F CB -0.466 38.501 39.000 -0.054 0.000 0.997 198 F HN 0.206 nan 8.300 nan 0.000 0.479 199 D N 0.476 120.827 120.400 -0.081 0.000 2.144 199 D HA -0.127 4.513 4.640 0.001 0.000 0.199 199 D C 2.375 178.625 176.300 -0.084 0.000 0.984 199 D CA 1.418 55.313 54.000 -0.175 0.000 0.834 199 D CB -0.639 40.149 40.800 -0.020 0.000 0.955 199 D HN 0.405 nan 8.370 nan 0.000 0.465 200 A N 0.361 123.199 122.820 0.030 0.000 1.969 200 A HA -0.058 4.263 4.320 0.001 0.000 0.218 200 A C 2.333 179.948 177.584 0.052 0.000 1.169 200 A CA 0.672 52.744 52.037 0.058 0.000 0.635 200 A CB -0.520 18.532 19.000 0.087 0.000 0.810 200 A HN 0.185 nan 8.150 nan 0.000 0.445 201 L N -0.471 120.797 121.223 0.074 0.000 2.072 201 L HA -0.142 4.199 4.340 0.001 0.000 0.205 201 L C 2.827 179.652 176.870 -0.075 0.000 1.079 201 L CA 1.589 56.449 54.840 0.033 0.000 0.752 201 L CB -0.443 41.732 42.059 0.194 0.000 0.906 201 L HN 0.555 nan 8.230 nan 0.000 0.436 202 R N 0.590 121.052 120.500 -0.064 0.000 2.153 202 R HA -0.013 4.328 4.340 0.001 0.000 0.218 202 R C 0.651 176.929 176.300 -0.037 0.000 1.072 202 R CA 0.777 56.876 56.100 -0.000 0.000 0.990 202 R CB -0.178 29.986 30.300 -0.226 0.000 0.889 202 R HN 0.272 nan 8.270 nan 0.000 0.452 203 L N 1.435 122.620 121.223 -0.063 0.000 2.581 203 L HA 0.424 4.765 4.340 0.001 0.000 0.241 203 L C 1.465 178.323 176.870 -0.019 0.000 1.265 203 L CA -0.363 54.454 54.840 -0.038 0.000 0.954 203 L CB 1.446 43.479 42.059 -0.044 0.000 1.269 203 L HN 0.212 nan 8.230 nan 0.000 0.475 204 R N 0.941 121.431 120.500 -0.017 0.000 2.235 204 R HA 0.088 4.429 4.340 0.001 0.000 0.213 204 R C 1.537 177.868 176.300 0.051 0.000 1.059 204 R CA 0.938 57.058 56.100 0.033 0.000 0.997 204 R CB -0.571 29.737 30.300 0.013 0.000 0.884 204 R HN 0.486 nan 8.270 nan 0.000 0.462 205 R N -0.060 120.384 120.500 -0.093 0.000 2.586 205 R HA 0.068 4.408 4.340 0.001 0.000 0.306 205 R C 1.671 177.735 176.300 -0.394 0.000 1.079 205 R CA -0.051 55.781 56.100 -0.447 0.000 1.083 205 R CB 0.353 30.490 30.300 -0.272 0.000 1.306 205 R HN 0.257 nan 8.270 nan 0.000 0.567 206 R N 0.911 121.328 120.500 -0.138 0.000 2.152 206 R HA -0.062 4.279 4.340 0.001 0.000 0.232 206 R C 0.797 177.113 176.300 0.027 0.000 1.117 206 R CA 1.001 57.125 56.100 0.041 0.000 0.981 206 R CB -0.800 29.535 30.300 0.058 0.000 0.870 206 R HN 0.328 nan 8.270 nan 0.000 0.451 209 Y N 0.000 120.252 120.300 -0.079 0.000 2.660 209 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 209 Y CA 0.000 58.076 58.100 -0.040 0.000 1.940 209 Y CB 0.000 38.426 38.460 -0.057 0.000 1.050 209 Y HN 0.000 nan 8.280 nan 0.000 0.758