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 3kni_1_C DATA FIRST_RESID 18 DATA SEQUENCE KVYTIDEAAR XXXXXXTAKF DETVEVHAKL GIDPRRSDQN VRGTVSLPHG DATA SEQUENCE LGKQVRVLAI AKGEKIKEAE EAGADYVGGE EIIQKILDGW MDFXXXXXXX DATA SEQUENCE XVMGAVGSKL GRILGPRGLX XNPKAGTVGF NIGEIIREIK AGRIEFRNDK DATA SEQUENCE TGAIHAPVGK ASFPPEKLAD NIRAFIRALE AHKPEGAKGT FLRSVYVTTT DATA SEQUENCE MGPSVRI 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.613 176.600 0.021 0.000 0.988 18 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 18 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 19 V N 2.082 122.043 119.914 0.079 0.000 0.565 19 V HA -0.469 3.651 4.120 -0.000 0.000 0.092 19 V C 0.554 176.830 176.094 0.302 0.000 1.978 19 V CA 2.781 65.192 62.300 0.185 0.000 3.460 19 V CB -2.077 29.912 31.823 0.276 0.000 0.751 19 V HN 1.038 nan 8.190 nan 0.000 0.781 20 Y N -1.493 118.807 120.300 0.000 0.000 2.035 20 Y HA 0.526 5.076 4.550 -0.000 0.000 0.227 20 Y C 0.220 176.120 175.900 -0.001 0.000 1.708 20 Y CA 0.095 58.195 58.100 0.000 0.000 1.022 20 Y CB 0.280 38.741 38.460 0.002 0.000 4.222 20 Y HN 0.332 nan 8.280 nan 0.000 0.218 21 T N 1.602 115.909 114.554 -0.411 0.000 3.281 21 T HA 0.456 4.806 4.350 -0.000 0.000 0.359 21 T C -0.371 173.810 174.700 -0.865 0.000 1.459 21 T CA -0.360 61.495 62.100 -0.408 0.000 1.114 21 T CB -0.597 68.236 68.868 -0.060 0.000 1.162 21 T HN 0.452 nan 8.240 nan 0.000 0.665 22 I N 3.871 123.975 120.570 -0.777 0.000 2.472 22 I HA 0.074 4.244 4.170 -0.000 0.000 0.305 22 I C 0.595 176.549 176.117 -0.270 0.000 1.196 22 I CA -0.095 60.859 61.300 -0.576 0.000 1.613 22 I CB -0.637 37.156 38.000 -0.345 0.000 1.501 22 I HN 0.566 nan 8.210 nan 0.000 0.754 23 D N 3.418 123.700 120.400 -0.197 0.000 2.239 23 D HA -0.225 4.415 4.640 -0.000 0.000 0.202 23 D C 1.665 177.922 176.300 -0.072 0.000 0.993 23 D CA 1.200 55.143 54.000 -0.096 0.000 0.874 23 D CB 0.183 40.963 40.800 -0.034 0.000 0.922 23 D HN 0.394 nan 8.370 nan 0.000 0.464 24 E N 0.545 120.707 120.200 -0.064 0.000 2.253 24 E HA -0.193 4.157 4.350 -0.000 0.000 0.202 24 E C 1.951 178.524 176.600 -0.044 0.000 1.014 24 E CA 1.196 57.574 56.400 -0.038 0.000 0.823 24 E CB -0.542 29.142 29.700 -0.028 0.000 0.736 24 E HN 0.381 nan 8.360 nan 0.000 0.478 25 A N 0.551 123.333 122.820 -0.064 0.000 2.125 25 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 25 A C 2.177 179.731 177.584 -0.050 0.000 1.156 25 A CA 1.375 53.378 52.037 -0.056 0.000 0.671 25 A CB -0.520 18.439 19.000 -0.068 0.000 0.794 25 A HN 0.258 nan 8.150 nan 0.000 0.459 26 A N 0.438 123.226 122.820 -0.054 0.000 2.239 26 A HA 0.100 4.420 4.320 -0.000 0.000 0.209 26 A C 1.388 178.947 177.584 -0.042 0.000 1.171 26 A CA 0.443 52.446 52.037 -0.057 0.000 0.768 26 A CB -0.640 18.320 19.000 -0.067 0.000 0.790 26 A HN 0.785 nan 8.150 nan 0.000 0.478 35 A N 1.156 123.990 122.820 0.023 0.000 5.767 35 A HA 0.692 5.012 4.320 -0.000 0.000 0.190 35 A C -1.381 176.236 177.584 0.054 0.000 0.899 35 A CA -0.365 51.690 52.037 0.029 0.000 0.816 35 A CB -0.058 18.951 19.000 0.015 0.000 2.140 35 A HN 0.290 nan 8.150 nan 0.000 1.042 36 K N 1.025 121.456 120.400 0.053 0.000 2.491 36 K HA 0.172 4.492 4.320 -0.000 0.000 0.279 36 K C -0.298 176.380 176.600 0.129 0.000 1.026 36 K CA -0.051 56.288 56.287 0.087 0.000 1.070 36 K CB -0.915 31.624 32.500 0.065 0.000 0.887 36 K HN 0.982 nan 8.250 nan 0.000 0.481 37 F N 4.234 124.187 119.950 0.005 0.000 2.055 37 F HA -0.253 4.274 4.527 -0.000 0.000 0.457 37 F C -0.000 175.802 175.800 0.004 0.000 0.850 37 F CA 0.214 58.217 58.000 0.006 0.000 1.015 37 F CB 0.251 39.257 39.000 0.009 0.000 0.791 37 F HN 0.671 nan 8.300 nan 0.000 0.504 38 D N 7.721 127.894 120.400 -0.377 0.000 2.512 38 D HA -0.099 4.541 4.640 -0.000 0.000 0.283 38 D C 0.320 176.260 176.300 -0.599 0.000 1.456 38 D CA 1.025 54.777 54.000 -0.413 0.000 1.224 38 D CB 0.099 40.736 40.800 -0.271 0.000 1.140 38 D HN 0.698 nan 8.370 nan 0.000 0.553 39 E N 0.071 120.037 120.200 -0.390 0.000 3.191 39 E HA 0.012 4.362 4.350 -0.000 0.000 0.192 39 E C 0.793 177.304 176.600 -0.148 0.000 0.972 39 E CA -0.041 56.184 56.400 -0.292 0.000 1.266 39 E CB 0.904 30.459 29.700 -0.241 0.000 1.076 39 E HN 0.125 nan 8.360 nan 0.000 0.462 40 T N -0.320 114.157 114.554 -0.128 0.000 2.990 40 T HA 0.057 4.407 4.350 -0.000 0.000 0.249 40 T C 0.912 175.579 174.700 -0.055 0.000 1.039 40 T CA 0.158 62.216 62.100 -0.070 0.000 1.036 40 T CB 0.281 69.116 68.868 -0.054 0.000 0.994 40 T HN 0.152 nan 8.240 nan 0.000 0.489 41 V N 1.579 121.446 119.914 -0.079 0.000 2.788 41 V HA 0.350 4.470 4.120 -0.000 0.000 0.307 41 V C 0.034 176.107 176.094 -0.035 0.000 1.069 41 V CA -0.435 61.830 62.300 -0.058 0.000 1.173 41 V CB 0.389 32.162 31.823 -0.083 0.000 0.925 41 V HN 0.475 nan 8.190 nan 0.000 0.492 42 E N 2.958 123.162 120.200 0.006 0.000 2.762 42 E HA 0.720 5.070 4.350 -0.000 0.000 0.193 42 E C -0.245 176.356 176.600 0.001 0.000 0.700 42 E CA -0.681 55.738 56.400 0.031 0.000 1.196 42 E CB 1.395 31.212 29.700 0.194 0.000 1.804 42 E HN 0.425 nan 8.360 nan 0.000 0.381 43 V N -0.702 119.205 119.914 -0.011 0.000 3.686 43 V HA 0.098 4.218 4.120 -0.000 0.000 0.299 43 V C -0.561 175.517 176.094 -0.026 0.000 1.607 43 V CA -0.384 61.896 62.300 -0.034 0.000 1.172 43 V CB -0.642 31.140 31.823 -0.068 0.000 0.972 43 V HN 0.493 nan 8.190 nan 0.000 0.442 44 H N 1.381 120.436 119.070 -0.024 0.000 3.190 44 H HA 0.297 4.853 4.556 -0.000 0.000 0.308 44 H C 0.663 175.980 175.328 -0.018 0.000 0.972 44 H CA 1.652 57.688 56.048 -0.020 0.000 1.349 44 H CB 0.637 30.387 29.762 -0.020 0.000 1.267 44 H HN 0.614 nan 8.280 nan 0.000 0.584 45 A N 1.962 124.833 122.820 0.086 0.000 3.069 45 A HA 0.728 5.048 4.320 -0.000 0.000 0.173 45 A C -0.619 176.992 177.584 0.045 0.000 0.939 45 A CA 0.127 52.192 52.037 0.047 0.000 1.472 45 A CB 0.860 19.868 19.000 0.013 0.000 2.157 45 A HN 0.572 nan 8.150 nan 0.000 0.821 46 K N -1.841 118.573 120.400 0.024 0.000 3.468 46 K HA 0.417 4.737 4.320 -0.000 0.000 0.426 46 K C -1.589 175.017 176.600 0.010 0.000 1.188 46 K CA 0.516 56.815 56.287 0.020 0.000 0.959 46 K CB -0.423 32.090 32.500 0.023 0.000 1.283 46 K HN 1.672 nan 8.250 nan 0.000 0.450 47 L N -1.254 119.974 121.223 0.008 0.000 2.925 47 L HA 0.756 5.096 4.340 -0.000 0.000 0.280 47 L C -0.022 176.850 176.870 0.004 0.000 0.981 47 L CA -0.825 54.017 54.840 0.005 0.000 1.040 47 L CB 0.353 42.413 42.059 0.002 0.000 1.614 47 L HN 0.691 nan 8.230 nan 0.000 0.353 48 G N 1.706 110.507 108.800 0.003 0.000 2.576 48 G HA2 0.332 4.292 3.960 -0.000 0.000 0.291 48 G HA3 0.332 4.292 3.960 -0.000 0.000 0.291 48 G C 0.108 175.009 174.900 0.002 0.000 0.782 48 G CA -0.059 45.043 45.100 0.002 0.000 1.886 48 G HN 0.346 nan 8.290 nan 0.000 0.493 49 I N 1.774 122.346 120.570 0.003 0.000 3.173 49 I HA -0.188 3.982 4.170 -0.000 0.000 0.323 49 I C 1.283 177.401 176.117 0.002 0.000 1.194 49 I CA -0.082 61.219 61.300 0.003 0.000 1.464 49 I CB 0.322 38.323 38.000 0.003 0.000 1.295 49 I HN 0.685 nan 8.210 nan 0.000 0.556 50 D N 6.645 127.046 120.400 0.002 0.000 2.999 50 D HA -0.079 4.561 4.640 -0.000 0.000 0.276 50 D C -2.305 173.996 176.300 0.001 0.000 1.481 50 D CA -0.649 53.352 54.000 0.001 0.000 1.095 50 D CB -0.593 40.208 40.800 0.001 0.000 1.165 50 D HN 0.228 nan 8.370 nan 0.000 0.599 51 P HA 0.086 nan 4.420 nan 0.000 0.274 51 P C 1.030 178.331 177.300 0.001 0.000 1.260 51 P CA -0.655 62.446 63.100 0.001 0.000 0.793 51 P CB 0.676 32.376 31.700 0.001 0.000 1.048 52 R N -0.171 120.330 120.500 0.001 0.000 3.055 52 R HA -0.321 4.019 4.340 -0.000 0.000 0.544 52 R C 1.800 178.100 176.300 0.001 0.000 0.696 52 R CA 2.611 58.711 56.100 0.001 0.000 0.418 52 R CB -1.153 29.147 30.300 0.001 0.000 0.596 52 R HN 0.538 nan 8.270 nan 0.000 0.254 53 R N -0.422 120.078 120.500 0.000 0.000 2.167 53 R HA 0.163 4.503 4.340 -0.000 0.000 0.195 53 R C 1.406 177.707 176.300 0.000 0.000 1.027 53 R CA 0.540 56.641 56.100 0.000 0.000 1.114 53 R CB 0.035 30.335 30.300 0.000 0.000 1.075 53 R HN 0.440 nan 8.270 nan 0.000 0.538 54 S N 1.004 116.704 115.700 0.000 0.000 2.618 54 S HA 0.070 4.540 4.470 -0.000 0.000 0.254 54 S C 0.156 174.756 174.600 -0.000 0.000 1.284 54 S CA 0.331 58.531 58.200 -0.000 0.000 0.975 54 S CB 0.484 63.684 63.200 -0.000 0.000 1.022 54 S HN 0.405 nan 8.310 nan 0.000 0.571 55 D N -1.393 119.007 120.400 -0.001 0.000 5.166 55 D HA 0.210 4.850 4.640 -0.000 0.000 0.345 55 D C -1.171 175.128 176.300 -0.002 0.000 1.851 55 D CA -0.162 53.838 54.000 -0.001 0.000 1.002 55 D CB -0.334 40.466 40.800 -0.001 0.000 1.584 55 D HN 0.753 nan 8.370 nan 0.000 0.703 56 Q N -0.147 119.651 119.800 -0.002 0.000 2.685 56 Q HA 0.655 4.995 4.340 -0.000 0.000 0.301 56 Q C -1.606 174.390 176.000 -0.005 0.000 0.924 56 Q CA -0.848 54.953 55.803 -0.004 0.000 0.755 56 Q CB 1.954 30.689 28.738 -0.005 0.000 1.470 56 Q HN 0.477 nan 8.270 nan 0.000 0.434 57 N N 0.361 119.057 118.700 -0.007 0.000 4.296 57 N HA 0.154 4.894 4.740 -0.000 0.000 0.183 57 N C -0.920 174.584 175.510 -0.010 0.000 1.159 57 N CA 0.176 53.221 53.050 -0.008 0.000 0.980 57 N CB 1.576 40.060 38.487 -0.006 0.000 1.621 57 N HN 0.920 nan 8.380 nan 0.000 0.861 58 V N 1.657 121.562 119.914 -0.014 0.000 3.524 58 V HA 0.343 4.463 4.120 -0.000 0.000 0.303 58 V C 0.844 176.932 176.094 -0.011 0.000 1.130 58 V CA -0.116 62.175 62.300 -0.015 0.000 1.225 58 V CB 0.107 31.917 31.823 -0.022 0.000 1.056 58 V HN 0.505 nan 8.190 nan 0.000 0.495 59 R N 1.456 121.950 120.500 -0.009 0.000 2.560 59 R HA 0.477 4.817 4.340 -0.000 0.000 0.270 59 R C 0.486 176.783 176.300 -0.005 0.000 1.074 59 R CA -0.014 56.083 56.100 -0.006 0.000 1.140 59 R CB -0.064 30.234 30.300 -0.004 0.000 1.073 59 R HN 1.106 nan 8.270 nan 0.000 0.527 60 G N 0.652 109.451 108.800 -0.002 0.000 2.354 60 G HA2 0.256 4.216 3.960 -0.000 0.000 0.266 60 G HA3 0.256 4.216 3.960 -0.000 0.000 0.266 60 G C -0.161 174.740 174.900 0.001 0.000 1.242 60 G CA 0.194 45.294 45.100 -0.000 0.000 0.923 60 G HN 0.826 nan 8.290 nan 0.000 0.476 61 T N -1.977 112.578 114.554 0.001 0.000 3.247 61 T HA -0.239 4.111 4.350 -0.000 0.000 0.434 61 T C 0.112 174.815 174.700 0.004 0.000 0.770 61 T CA 0.048 62.150 62.100 0.004 0.000 2.236 61 T CB -2.233 66.638 68.868 0.006 0.000 1.678 61 T HN 0.955 nan 8.240 nan 0.000 0.645 62 V N 3.605 123.519 119.914 0.001 0.000 2.403 62 V HA 0.137 4.257 4.120 -0.000 0.000 0.265 62 V C 2.066 178.164 176.094 0.007 0.000 1.034 62 V CA 0.533 62.834 62.300 0.001 0.000 1.036 62 V CB 0.551 32.371 31.823 -0.005 0.000 1.032 62 V HN 0.981 nan 8.190 nan 0.000 0.478 63 S N 4.866 120.572 115.700 0.011 0.000 2.390 63 S HA -0.182 4.288 4.470 -0.000 0.000 0.234 63 S C 0.990 175.606 174.600 0.028 0.000 1.063 63 S CA 1.160 59.370 58.200 0.018 0.000 1.108 63 S CB -0.319 62.891 63.200 0.017 0.000 0.975 63 S HN 0.696 nan 8.310 nan 0.000 0.442 64 L N 0.713 121.953 121.223 0.028 0.000 2.827 64 L HA -0.065 4.275 4.340 -0.000 0.000 0.637 64 L C -2.425 174.489 176.870 0.073 0.000 1.007 64 L CA 0.021 54.887 54.840 0.043 0.000 1.336 64 L CB -0.783 41.300 42.059 0.040 0.000 1.826 64 L HN 0.180 nan 8.230 nan 0.000 0.871 65 P HA -0.027 nan 4.420 nan 0.000 0.251 65 P C 0.583 177.968 177.300 0.141 0.000 1.624 65 P CA 0.855 64.001 63.100 0.078 0.000 0.907 65 P CB 0.007 31.743 31.700 0.061 0.000 1.867 66 H N -0.785 118.293 119.070 0.013 0.000 1.943 66 H HA 0.029 4.585 4.556 -0.000 0.000 0.139 66 H C 1.523 176.863 175.328 0.020 0.000 0.981 66 H CA 1.222 57.282 56.048 0.019 0.000 0.749 66 H CB 0.718 30.491 29.762 0.019 0.000 0.643 66 H HN 0.259 nan 8.280 nan 0.000 0.334 67 G N 2.742 111.641 108.800 0.165 0.000 2.708 67 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.229 67 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.229 67 G C 0.654 175.629 174.900 0.125 0.000 1.236 67 G CA 0.267 45.427 45.100 0.101 0.000 0.749 67 G HN 0.456 nan 8.290 nan 0.000 0.515 68 L N 0.427 121.774 121.223 0.207 0.000 3.954 68 L HA -0.172 4.168 4.340 -0.000 0.000 0.462 68 L C 1.554 178.499 176.870 0.125 0.000 1.195 68 L CA 0.391 55.356 54.840 0.209 0.000 0.739 68 L CB -1.587 40.577 42.059 0.174 0.000 1.599 68 L HN 1.696 nan 8.230 nan 0.000 0.838 69 G N 1.876 110.731 108.800 0.092 0.000 2.844 69 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.338 69 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.338 69 G C 0.707 175.646 174.900 0.066 0.000 0.196 69 G CA 0.157 45.295 45.100 0.063 0.000 1.215 69 G HN 0.388 nan 8.290 nan 0.000 0.383 70 K N 1.543 121.976 120.400 0.054 0.000 2.132 70 K HA 0.297 4.617 4.320 -0.000 0.000 0.241 70 K C 0.424 177.047 176.600 0.038 0.000 1.000 70 K CA -1.183 55.133 56.287 0.049 0.000 0.911 70 K CB 0.856 33.380 32.500 0.040 0.000 1.093 70 K HN 0.369 nan 8.250 nan 0.000 0.460 71 Q N 1.564 121.387 119.800 0.037 0.000 2.815 71 Q HA 0.104 4.444 4.340 -0.000 0.000 0.235 71 Q C -1.014 175.005 176.000 0.031 0.000 1.354 71 Q CA 0.010 55.833 55.803 0.033 0.000 0.953 71 Q CB -0.869 27.891 28.738 0.037 0.000 1.613 71 Q HN 0.273 nan 8.270 nan 0.000 0.572 72 V N 4.321 124.251 119.914 0.027 0.000 2.479 72 V HA 0.185 4.305 4.120 -0.000 0.000 0.281 72 V C 0.726 176.838 176.094 0.030 0.000 1.031 72 V CA 0.022 62.337 62.300 0.025 0.000 1.038 72 V CB 0.674 32.509 31.823 0.020 0.000 0.981 72 V HN 0.496 nan 8.190 nan 0.000 0.478 73 R N 3.554 124.074 120.500 0.033 0.000 3.301 73 R HA 0.269 4.609 4.340 -0.000 0.000 0.286 73 R C -0.716 175.607 176.300 0.038 0.000 1.386 73 R CA -0.426 55.700 56.100 0.044 0.000 1.607 73 R CB 1.035 31.363 30.300 0.047 0.000 1.305 73 R HN 0.553 nan 8.270 nan 0.000 0.637 74 V N 3.226 123.160 119.914 0.034 0.000 2.356 74 V HA -0.027 4.093 4.120 -0.000 0.000 0.244 74 V C 0.978 177.093 176.094 0.035 0.000 1.120 74 V CA 0.238 62.555 62.300 0.028 0.000 1.181 74 V CB -0.083 31.753 31.823 0.022 0.000 1.244 74 V HN 0.536 nan 8.190 nan 0.000 0.487 75 L N 5.223 126.467 121.223 0.034 0.000 2.451 75 L HA 0.308 4.648 4.340 -0.000 0.000 0.272 75 L C 1.321 178.208 176.870 0.028 0.000 1.258 75 L CA -0.380 54.481 54.840 0.036 0.000 1.132 75 L CB 0.088 42.164 42.059 0.028 0.000 1.361 75 L HN 0.666 nan 8.230 nan 0.000 0.438 76 A N 4.886 127.725 122.820 0.031 0.000 2.701 76 A HA -0.068 4.252 4.320 -0.000 0.000 0.290 76 A C 1.248 178.844 177.584 0.020 0.000 1.534 76 A CA -0.016 52.035 52.037 0.024 0.000 1.137 76 A CB -0.430 18.585 19.000 0.025 0.000 1.032 76 A HN 0.705 nan 8.150 nan 0.000 0.580 77 I N 1.965 122.544 120.570 0.016 0.000 3.441 77 I HA -0.057 4.113 4.170 -0.000 0.000 0.316 77 I C 1.508 177.631 176.117 0.011 0.000 1.214 77 I CA 0.565 61.872 61.300 0.012 0.000 1.226 77 I CB -1.932 36.073 38.000 0.009 0.000 0.993 77 I HN 0.671 nan 8.210 nan 0.000 0.563 78 A N 1.165 123.993 122.820 0.012 0.000 2.339 78 A HA -0.022 4.298 4.320 -0.000 0.000 0.272 78 A C 1.096 178.686 177.584 0.010 0.000 1.182 78 A CA -0.013 52.031 52.037 0.011 0.000 0.819 78 A CB 0.114 19.121 19.000 0.013 0.000 1.115 78 A HN 0.449 nan 8.150 nan 0.000 0.512 79 K N 0.348 120.753 120.400 0.009 0.000 3.277 79 K HA 0.322 4.642 4.320 -0.000 0.000 0.280 79 K C 0.792 177.397 176.600 0.008 0.000 1.182 79 K CA 0.630 56.921 56.287 0.007 0.000 1.219 79 K CB -0.594 31.910 32.500 0.006 0.000 1.373 79 K HN 1.230 nan 8.250 nan 0.000 0.392 80 G N 1.446 110.252 108.800 0.010 0.000 2.305 80 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.287 80 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.287 80 G C 0.308 175.216 174.900 0.013 0.000 1.036 80 G CA 0.575 45.681 45.100 0.011 0.000 0.887 80 G HN 0.611 nan 8.290 nan 0.000 0.505 81 E N -1.584 118.625 120.200 0.014 0.000 2.608 81 E HA 0.072 4.422 4.350 -0.000 0.000 0.204 81 E C 1.268 177.877 176.600 0.016 0.000 0.884 81 E CA -0.265 56.143 56.400 0.014 0.000 1.533 81 E CB 0.413 30.119 29.700 0.010 0.000 1.559 81 E HN 0.380 nan 8.360 nan 0.000 0.864 82 K N 1.490 121.900 120.400 0.016 0.000 3.100 82 K HA 0.184 4.504 4.320 -0.000 0.000 0.256 82 K C 0.305 176.919 176.600 0.024 0.000 1.146 82 K CA 0.055 56.352 56.287 0.017 0.000 1.233 82 K CB 0.396 32.905 32.500 0.015 0.000 1.226 82 K HN 0.043 nan 8.250 nan 0.000 0.442 83 I N -0.128 120.460 120.570 0.029 0.000 4.154 83 I HA 0.022 4.192 4.170 -0.000 0.000 0.334 83 I C 1.056 177.196 176.117 0.038 0.000 1.371 83 I CA 0.404 61.730 61.300 0.044 0.000 1.110 83 I CB 0.058 38.089 38.000 0.052 0.000 1.085 83 I HN 0.105 nan 8.210 nan 0.000 0.398 84 K N 1.066 121.481 120.400 0.025 0.000 2.334 84 K HA 0.197 4.517 4.320 -0.000 0.000 0.195 84 K C 0.541 177.146 176.600 0.009 0.000 1.045 84 K CA 0.491 56.788 56.287 0.017 0.000 1.004 84 K CB 0.806 33.315 32.500 0.015 0.000 0.837 84 K HN 0.270 nan 8.250 nan 0.000 0.510 85 E N -0.475 119.730 120.200 0.009 0.000 2.945 85 E HA 0.181 4.531 4.350 -0.000 0.000 0.196 85 E C 0.125 176.727 176.600 0.003 0.000 0.965 85 E CA -0.078 56.323 56.400 0.003 0.000 1.270 85 E CB 1.455 31.156 29.700 0.003 0.000 1.045 85 E HN 0.163 nan 8.360 nan 0.000 0.474 86 A N 0.345 123.169 122.820 0.008 0.000 2.419 86 A HA 0.148 4.468 4.320 -0.000 0.000 0.233 86 A C 1.588 179.175 177.584 0.005 0.000 1.217 86 A CA -0.031 52.013 52.037 0.010 0.000 0.944 86 A CB 0.283 19.295 19.000 0.020 0.000 1.025 86 A HN 0.017 nan 8.150 nan 0.000 0.524 87 E N 0.237 120.435 120.200 -0.004 0.000 2.299 87 E HA -0.003 4.347 4.350 -0.000 0.000 0.193 87 E C -0.320 176.246 176.600 -0.057 0.000 0.998 87 E CA 0.551 56.930 56.400 -0.036 0.000 0.851 87 E CB 0.186 29.859 29.700 -0.045 0.000 0.795 87 E HN 0.616 nan 8.360 nan 0.000 0.492 88 E N -0.750 119.429 120.200 -0.035 0.000 3.386 88 E HA 0.375 4.725 4.350 -0.000 0.000 0.236 88 E C -0.801 175.787 176.600 -0.020 0.000 1.227 88 E CA -0.177 56.203 56.400 -0.034 0.000 0.970 88 E CB 1.743 31.422 29.700 -0.035 0.000 1.343 88 E HN 0.078 nan 8.360 nan 0.000 0.397 89 A N 0.806 123.617 122.820 -0.016 0.000 2.374 89 A HA 0.477 4.797 4.320 -0.000 0.000 0.212 89 A C 0.737 178.318 177.584 -0.005 0.000 1.747 89 A CA 0.107 52.139 52.037 -0.009 0.000 1.235 89 A CB 0.390 19.387 19.000 -0.005 0.000 0.997 89 A HN 0.484 nan 8.150 nan 0.000 0.456 90 G N -1.112 107.684 108.800 -0.007 0.000 2.370 90 G HA2 0.623 4.583 3.960 -0.000 0.000 0.225 90 G HA3 0.623 4.583 3.960 -0.000 0.000 0.225 90 G C -0.008 174.892 174.900 0.000 0.000 1.109 90 G CA 1.059 46.158 45.100 -0.002 0.000 0.871 90 G HN 2.150 nan 8.290 nan 0.000 0.498 91 A N -0.467 122.349 122.820 -0.008 0.000 3.828 91 A HA 0.734 5.054 4.320 -0.000 0.000 0.260 91 A C 0.100 177.665 177.584 -0.031 0.000 0.983 91 A CA 0.910 52.943 52.037 -0.005 0.000 0.549 91 A CB -0.313 18.692 19.000 0.009 0.000 1.718 91 A HN 0.935 nan 8.150 nan 0.000 0.841 92 D N -2.105 118.273 120.400 -0.037 0.000 2.900 92 D HA 0.233 4.873 4.640 -0.000 0.000 0.175 92 D C 0.177 176.367 176.300 -0.183 0.000 1.476 92 D CA 0.549 54.472 54.000 -0.128 0.000 1.488 92 D CB 0.181 40.907 40.800 -0.124 0.000 1.426 92 D HN 0.480 nan 8.370 nan 0.000 0.295 93 Y N 0.512 120.815 120.300 0.006 0.000 2.534 93 Y HA 0.536 5.086 4.550 -0.000 0.000 0.329 93 Y C 0.020 175.923 175.900 0.005 0.000 1.154 93 Y CA -1.009 57.094 58.100 0.005 0.000 1.192 93 Y CB 2.350 40.813 38.460 0.005 0.000 1.275 93 Y HN -0.005 nan 8.280 nan 0.000 0.491 94 V N -0.930 119.136 119.914 0.255 0.000 3.087 94 V HA 0.861 4.981 4.120 -0.000 0.000 0.306 94 V C -0.382 175.757 176.094 0.075 0.000 1.187 94 V CA -0.522 61.850 62.300 0.121 0.000 0.999 94 V CB 1.090 32.965 31.823 0.086 0.000 1.049 94 V HN 0.891 nan 8.190 nan 0.000 0.431 95 G N 0.394 109.218 108.800 0.041 0.000 3.392 95 G HA2 0.962 4.922 3.960 -0.000 0.000 0.188 95 G HA3 0.962 4.922 3.960 -0.000 0.000 0.188 95 G C 0.215 175.124 174.900 0.016 0.000 1.485 95 G CA -0.055 45.056 45.100 0.017 0.000 0.943 95 G HN 1.899 nan 8.290 nan 0.000 0.627 96 G N -1.587 107.218 108.800 0.009 0.000 2.392 96 G HA2 0.284 4.244 3.960 -0.000 0.000 0.260 96 G HA3 0.284 4.244 3.960 -0.000 0.000 0.260 96 G C -0.638 174.265 174.900 0.004 0.000 1.226 96 G CA -0.295 44.810 45.100 0.008 0.000 0.913 96 G HN 0.336 nan 8.290 nan 0.000 0.483 97 E N 0.289 120.491 120.200 0.004 0.000 2.365 97 E HA 0.134 4.484 4.350 -0.000 0.000 0.188 97 E C 0.880 177.480 176.600 -0.000 0.000 1.102 97 E CA 0.272 56.674 56.400 0.002 0.000 0.927 97 E CB 0.259 29.961 29.700 0.002 0.000 1.073 97 E HN 0.548 nan 8.360 nan 0.000 0.467 98 E N -0.185 120.014 120.200 -0.002 0.000 2.372 98 E HA 0.099 4.449 4.350 -0.000 0.000 0.201 98 E C 1.469 178.065 176.600 -0.007 0.000 0.938 98 E CA 0.035 56.432 56.400 -0.005 0.000 0.944 98 E CB 0.463 30.159 29.700 -0.007 0.000 0.937 98 E HN 0.223 nan 8.360 nan 0.000 0.495 99 I N 1.459 122.025 120.570 -0.006 0.000 3.564 99 I HA -0.085 4.085 4.170 -0.000 0.000 0.294 99 I C 1.466 177.580 176.117 -0.005 0.000 1.289 99 I CA 0.118 61.413 61.300 -0.008 0.000 1.325 99 I CB 0.070 38.066 38.000 -0.007 0.000 1.039 99 I HN 0.150 nan 8.210 nan 0.000 0.474 100 I N 0.475 121.044 120.570 -0.003 0.000 2.270 100 I HA -0.141 4.029 4.170 -0.000 0.000 0.239 100 I C 1.369 177.484 176.117 -0.003 0.000 1.080 100 I CA 1.687 62.986 61.300 -0.002 0.000 1.383 100 I CB -0.569 37.431 38.000 -0.001 0.000 1.097 100 I HN 0.305 nan 8.210 nan 0.000 0.420 101 Q N -0.425 119.373 119.800 -0.003 0.000 2.063 101 Q HA 0.228 4.568 4.340 -0.000 0.000 0.245 101 Q C 0.916 176.913 176.000 -0.004 0.000 0.828 101 Q CA 0.092 55.893 55.803 -0.003 0.000 1.089 101 Q CB 0.904 29.640 28.738 -0.002 0.000 1.232 101 Q HN 0.405 nan 8.270 nan 0.000 0.445 102 K N -0.725 119.671 120.400 -0.006 0.000 2.585 102 K HA 0.394 4.714 4.320 -0.000 0.000 0.210 102 K C 0.988 177.582 176.600 -0.010 0.000 1.504 102 K CA 0.788 57.070 56.287 -0.007 0.000 1.029 102 K CB 0.145 32.640 32.500 -0.008 0.000 1.332 102 K HN 0.141 nan 8.250 nan 0.000 0.569 103 I N 0.004 120.568 120.570 -0.010 0.000 4.147 103 I HA 0.707 4.877 4.170 -0.000 0.000 0.329 103 I C 1.850 177.961 176.117 -0.010 0.000 1.424 103 I CA 0.710 62.002 61.300 -0.013 0.000 1.127 103 I CB 0.138 38.127 38.000 -0.018 0.000 1.128 103 I HN 0.512 nan 8.210 nan 0.000 0.417 104 L N -1.630 119.588 121.223 -0.008 0.000 2.701 104 L HA 0.475 4.815 4.340 -0.000 0.000 0.238 104 L C 1.895 178.762 176.870 -0.005 0.000 1.106 104 L CA 1.730 56.567 54.840 -0.006 0.000 0.898 104 L CB -1.319 40.737 42.059 -0.004 0.000 1.188 104 L HN 0.618 nan 8.230 nan 0.000 0.508 105 D N 0.356 120.752 120.400 -0.005 0.000 2.219 105 D HA 0.335 4.975 4.640 -0.000 0.000 0.205 105 D C 1.291 177.588 176.300 -0.005 0.000 0.970 105 D CA 1.092 55.089 54.000 -0.005 0.000 0.851 105 D CB 0.011 40.809 40.800 -0.005 0.000 0.943 105 D HN 0.866 nan 8.370 nan 0.000 0.488 106 G N -2.972 105.824 108.800 -0.006 0.000 2.452 106 G HA2 0.426 4.386 3.960 -0.000 0.000 0.324 106 G HA3 0.426 4.386 3.960 -0.000 0.000 0.324 106 G C -0.129 174.767 174.900 -0.006 0.000 1.214 106 G CA 0.062 45.158 45.100 -0.006 0.000 0.947 106 G HN 0.781 nan 8.290 nan 0.000 0.478 107 W N 0.460 121.757 121.300 -0.005 0.000 2.269 107 W HA 0.600 5.260 4.660 -0.000 0.000 0.402 107 W C 0.397 176.913 176.519 -0.005 0.000 0.654 107 W CA -0.177 57.165 57.345 -0.004 0.000 2.299 107 W CB -0.339 29.119 29.460 -0.003 0.000 1.621 107 W HN 1.274 nan 8.180 nan 0.000 0.677 108 M N 0.506 120.102 119.600 -0.007 0.000 5.337 108 M HA 0.515 4.995 4.480 -0.000 0.000 0.630 108 M C -0.127 176.166 176.300 -0.012 0.000 2.346 108 M CA 1.095 56.390 55.300 -0.008 0.000 0.364 108 M CB 0.116 32.711 32.600 -0.007 0.000 1.453 108 M HN 1.032 nan 8.290 nan 0.000 0.676 109 D N -1.683 118.709 120.400 -0.014 0.000 1.926 109 D HA 0.552 5.192 4.640 -0.000 0.000 0.677 109 D C 0.543 176.830 176.300 -0.022 0.000 0.730 109 D CA 0.970 54.957 54.000 -0.021 0.000 1.200 109 D CB -1.150 39.636 40.800 -0.023 0.000 1.355 109 D HN 1.942 nan 8.370 nan 0.000 0.422 120 M N -0.628 118.980 119.600 0.013 0.000 2.895 120 M HA 0.979 5.459 4.480 -0.000 0.000 0.271 120 M C -0.177 176.129 176.300 0.010 0.000 1.174 120 M CA -0.080 55.227 55.300 0.012 0.000 0.816 120 M CB 1.215 33.820 32.600 0.010 0.000 1.647 120 M HN 2.712 nan 8.290 nan 0.000 0.506 121 G N 1.481 110.287 108.800 0.010 0.000 3.191 121 G HA2 0.782 4.742 3.960 -0.000 0.000 0.309 121 G HA3 0.782 4.742 3.960 -0.000 0.000 0.309 121 G C 0.084 174.989 174.900 0.008 0.000 1.596 121 G CA 0.662 45.767 45.100 0.009 0.000 0.955 121 G HN 2.492 nan 8.290 nan 0.000 0.508 122 A N 0.513 123.336 122.820 0.006 0.000 2.632 122 A HA 0.442 4.762 4.320 -0.000 0.000 0.229 122 A C 1.154 178.741 177.584 0.005 0.000 1.047 122 A CA 0.733 52.773 52.037 0.005 0.000 0.754 122 A CB 0.017 19.019 19.000 0.004 0.000 0.969 122 A HN 2.134 nan 8.150 nan 0.000 0.509 123 V N 2.632 122.549 119.914 0.005 0.000 2.529 123 V HA 0.467 4.587 4.120 -0.000 0.000 0.292 123 V C 1.237 177.334 176.094 0.004 0.000 1.028 123 V CA 0.342 62.645 62.300 0.005 0.000 1.074 123 V CB -0.374 31.452 31.823 0.004 0.000 0.958 123 V HN 1.452 nan 8.190 nan 0.000 0.481 124 G N 3.088 111.891 108.800 0.004 0.000 2.479 124 G HA2 0.592 4.552 3.960 -0.000 0.000 0.275 124 G HA3 0.592 4.552 3.960 -0.000 0.000 0.275 124 G C 0.867 175.769 174.900 0.003 0.000 1.421 124 G CA 0.935 46.037 45.100 0.003 0.000 1.059 124 G HN 2.694 nan 8.290 nan 0.000 0.535 125 S N -2.431 113.270 115.700 0.003 0.000 3.762 125 S HA 0.220 4.690 4.470 -0.000 0.000 0.627 125 S C 1.133 175.734 174.600 0.002 0.000 2.389 125 S CA 2.646 60.847 58.200 0.002 0.000 3.978 125 S CB -1.589 61.613 63.200 0.002 0.000 0.234 125 S HN 2.129 nan 8.310 nan 0.000 0.960 126 K N 0.075 120.476 120.400 0.002 0.000 2.457 126 K HA 0.810 5.130 4.320 -0.000 0.000 0.226 126 K C -0.012 176.590 176.600 0.002 0.000 1.114 126 K CA 0.747 57.035 56.287 0.002 0.000 1.089 126 K CB -0.347 32.154 32.500 0.002 0.000 1.739 126 K HN 2.385 nan 8.250 nan 0.000 0.473 127 L N 0.184 121.409 121.223 0.002 0.000 2.472 127 L HA 0.726 5.066 4.340 -0.000 0.000 0.256 127 L C 0.578 177.450 176.870 0.002 0.000 1.560 127 L CA -0.363 54.479 54.840 0.002 0.000 0.805 127 L CB 0.532 42.592 42.059 0.003 0.000 1.017 127 L HN 0.705 nan 8.230 nan 0.000 0.519 128 G N 0.625 109.426 108.800 0.002 0.000 2.563 128 G HA2 0.470 4.430 3.960 -0.000 0.000 0.295 128 G HA3 0.470 4.430 3.960 -0.000 0.000 0.295 128 G C 0.927 175.828 174.900 0.002 0.000 0.874 128 G CA 0.458 45.559 45.100 0.002 0.000 1.642 128 G HN 1.648 nan 8.290 nan 0.000 0.483 129 R N 1.401 121.903 120.500 0.003 0.000 3.425 129 R HA 0.267 4.607 4.340 -0.000 0.000 0.213 129 R C 1.515 177.816 176.300 0.002 0.000 1.890 129 R CA 0.761 56.863 56.100 0.003 0.000 1.589 129 R CB -1.413 28.889 30.300 0.003 0.000 1.095 129 R HN 1.328 nan 8.270 nan 0.000 0.547 130 I N -0.904 119.667 120.570 0.002 0.000 3.600 130 I HA 0.636 4.806 4.170 -0.000 0.000 0.300 130 I C 1.152 177.270 176.117 0.001 0.000 1.284 130 I CA 0.936 62.237 61.300 0.002 0.000 1.259 130 I CB -0.662 37.339 38.000 0.001 0.000 1.081 130 I HN 0.758 nan 8.210 nan 0.000 0.465 131 L N -0.131 121.093 121.223 0.001 0.000 3.025 131 L HA 0.856 5.196 4.340 -0.000 0.000 0.307 131 L C 0.836 177.706 176.870 0.001 0.000 1.303 131 L CA 0.430 55.270 54.840 0.001 0.000 0.817 131 L CB -0.220 41.839 42.059 0.001 0.000 1.227 131 L HN 1.069 nan 8.230 nan 0.000 0.571 132 G N -2.415 106.385 108.800 0.001 0.000 3.976 132 G HA2 0.353 4.313 3.960 -0.000 0.000 0.178 132 G HA3 0.353 4.313 3.960 -0.000 0.000 0.178 132 G C -0.520 174.381 174.900 0.001 0.000 0.859 132 G CA 1.456 46.557 45.100 0.000 0.000 0.895 132 G HN 0.799 nan 8.290 nan 0.000 0.390 133 P HA 0.617 nan 4.420 nan 0.000 0.280 133 P C 0.565 177.867 177.300 0.002 0.000 1.204 133 P CA 1.691 64.793 63.100 0.002 0.000 0.908 133 P CB 0.256 31.957 31.700 0.003 0.000 1.326 134 R N 0.192 120.693 120.500 0.002 0.000 2.351 134 R HA 0.534 4.874 4.340 -0.000 0.000 0.318 134 R C 1.683 177.984 176.300 0.001 0.000 1.055 134 R CA 0.820 56.921 56.100 0.002 0.000 0.968 134 R CB -1.638 28.663 30.300 0.001 0.000 0.974 134 R HN 0.859 nan 8.270 nan 0.000 0.439 135 G N -0.287 108.513 108.800 0.001 0.000 3.246 135 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.227 135 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.227 135 G C 1.070 175.971 174.900 0.001 0.000 1.291 135 G CA 1.423 46.524 45.100 0.001 0.000 0.900 135 G HN 1.956 nan 8.290 nan 0.000 0.538 140 P HA 0.962 nan 4.420 nan 0.000 0.326 140 P C -0.788 176.514 177.300 0.004 0.000 1.109 140 P CA 0.970 64.073 63.100 0.004 0.000 0.720 140 P CB 0.244 31.947 31.700 0.005 0.000 1.682 141 K N -0.981 119.422 120.400 0.005 0.000 2.205 141 K HA 0.756 5.076 4.320 -0.000 0.000 0.279 141 K C 0.067 176.670 176.600 0.005 0.000 1.027 141 K CA 0.140 56.430 56.287 0.005 0.000 0.932 141 K CB 0.596 33.100 32.500 0.007 0.000 1.032 141 K HN 1.900 nan 8.250 nan 0.000 0.466 142 A N 1.343 124.166 122.820 0.004 0.000 1.934 142 A HA 0.484 4.804 4.320 -0.000 0.000 0.234 142 A C 0.723 178.309 177.584 0.003 0.000 2.521 142 A CA 0.361 52.400 52.037 0.004 0.000 2.053 142 A CB -0.345 18.657 19.000 0.004 0.000 0.479 142 A HN 1.473 nan 8.150 nan 0.000 0.942 143 G N -0.520 108.282 108.800 0.003 0.000 2.759 143 G HA2 0.603 4.563 3.960 -0.000 0.000 0.197 143 G HA3 0.603 4.563 3.960 -0.000 0.000 0.197 143 G C 0.688 175.589 174.900 0.002 0.000 1.067 143 G CA 1.226 46.327 45.100 0.002 0.000 0.742 143 G HN 1.414 nan 8.290 nan 0.000 0.651 144 T N -0.538 114.017 114.554 0.003 0.000 2.887 144 T HA 0.843 5.193 4.350 -0.000 0.000 0.288 144 T C 0.184 174.886 174.700 0.004 0.000 1.021 144 T CA 0.077 62.179 62.100 0.003 0.000 1.000 144 T CB 1.475 70.344 68.868 0.003 0.000 1.034 144 T HN 0.741 nan 8.240 nan 0.000 0.467 145 V N 0.999 120.915 119.914 0.004 0.000 4.219 145 V HA 1.015 5.135 4.120 -0.000 0.000 0.275 145 V C 0.810 176.908 176.094 0.006 0.000 1.240 145 V CA -0.254 62.050 62.300 0.005 0.000 0.821 145 V CB 0.647 32.473 31.823 0.005 0.000 1.250 145 V HN 1.255 nan 8.190 nan 0.000 0.428 146 G N -2.883 105.921 108.800 0.006 0.000 2.658 146 G HA2 0.834 4.794 3.960 -0.000 0.000 0.292 146 G HA3 0.834 4.794 3.960 -0.000 0.000 0.292 146 G C -1.339 173.564 174.900 0.005 0.000 1.320 146 G CA 0.165 45.269 45.100 0.006 0.000 0.933 146 G HN 1.908 nan 8.290 nan 0.000 0.476 147 F N -1.399 118.554 119.950 0.005 0.000 2.612 147 F HA 0.764 5.291 4.527 -0.000 0.000 0.332 147 F C 0.274 176.077 175.800 0.004 0.000 1.167 147 F CA -0.239 57.764 58.000 0.004 0.000 0.970 147 F CB 1.012 40.015 39.000 0.004 0.000 1.234 147 F HN 1.735 nan 8.300 nan 0.000 0.453 148 N N 0.523 119.225 118.700 0.004 0.000 3.990 148 N HA 0.485 5.225 4.740 -0.000 0.000 0.108 148 N C 0.465 175.978 175.510 0.005 0.000 1.000 148 N CA 0.218 53.271 53.050 0.004 0.000 2.460 148 N CB -1.259 37.230 38.487 0.004 0.000 1.506 148 N HN 2.223 nan 8.380 nan 0.000 0.776 149 I N -0.823 119.750 120.570 0.004 0.000 2.423 149 I HA 0.328 4.498 4.170 -0.000 0.000 0.254 149 I C 2.324 178.443 176.117 0.004 0.000 1.151 149 I CA 2.495 63.798 61.300 0.004 0.000 1.421 149 I CB -0.427 37.575 38.000 0.004 0.000 1.079 149 I HN 1.133 nan 8.210 nan 0.000 0.431 150 G N -0.319 108.484 108.800 0.004 0.000 3.523 150 G HA2 0.596 4.556 3.960 -0.000 0.000 0.270 150 G HA3 0.596 4.556 3.960 -0.000 0.000 0.270 150 G C 0.169 175.071 174.900 0.004 0.000 1.134 150 G CA 1.318 46.420 45.100 0.004 0.000 0.825 150 G HN 1.678 nan 8.290 nan 0.000 0.534 151 E N -2.691 117.512 120.200 0.004 0.000 3.086 151 E HA 0.418 4.768 4.350 -0.000 0.000 0.312 151 E C -0.242 176.361 176.600 0.005 0.000 1.147 151 E CA -0.235 56.167 56.400 0.005 0.000 0.914 151 E CB -0.705 28.997 29.700 0.003 0.000 1.154 151 E HN 1.194 nan 8.360 nan 0.000 0.475 152 I N 0.278 120.852 120.570 0.006 0.000 3.648 152 I HA 0.734 4.904 4.170 -0.000 0.000 0.305 152 I C 1.255 177.375 176.117 0.005 0.000 1.345 152 I CA 1.719 63.024 61.300 0.007 0.000 1.325 152 I CB -1.812 36.194 38.000 0.010 0.000 1.188 152 I HN 2.161 nan 8.210 nan 0.000 0.460 153 I N -1.387 119.185 120.570 0.003 0.000 3.507 153 I HA 0.990 5.160 4.170 -0.000 0.000 0.316 153 I C 0.073 176.191 176.117 0.001 0.000 1.294 153 I CA 0.156 61.457 61.300 0.002 0.000 1.139 153 I CB 0.351 38.351 38.000 -0.000 0.000 1.154 153 I HN 1.572 nan 8.210 nan 0.000 0.404 154 R N -1.059 119.441 120.500 0.000 0.000 3.197 154 R HA 0.852 5.192 4.340 -0.000 0.000 0.271 154 R C -0.114 176.186 176.300 -0.001 0.000 0.931 154 R CA 1.258 57.358 56.100 0.000 0.000 0.805 154 R CB -0.813 29.487 30.300 0.001 0.000 1.572 154 R HN 2.680 nan 8.270 nan 0.000 0.462 155 E N -0.084 120.115 120.200 -0.001 0.000 2.464 155 E HA 0.704 5.054 4.350 -0.000 0.000 0.260 155 E C 0.460 177.059 176.600 -0.002 0.000 1.318 155 E CA 0.635 57.034 56.400 -0.001 0.000 1.571 155 E CB -0.584 29.116 29.700 -0.001 0.000 1.525 155 E HN 2.451 nan 8.360 nan 0.000 0.449 156 I N -1.903 118.666 120.570 -0.002 0.000 3.905 156 I HA 0.503 4.673 4.170 -0.000 0.000 0.246 156 I C 0.202 176.318 176.117 -0.001 0.000 1.719 156 I CA -0.394 60.905 61.300 -0.002 0.000 1.178 156 I CB -1.708 36.291 38.000 -0.001 0.000 2.587 156 I HN 0.756 nan 8.210 nan 0.000 0.360 157 K N 1.127 121.526 120.400 -0.002 0.000 2.378 157 K HA 1.022 5.342 4.320 -0.000 0.000 0.288 157 K C 0.453 177.052 176.600 -0.001 0.000 1.057 157 K CA 0.970 57.257 56.287 -0.001 0.000 0.971 157 K CB 0.822 33.320 32.500 -0.003 0.000 0.975 157 K HN 2.808 nan 8.250 nan 0.000 0.475 158 A N 0.341 123.161 122.820 0.001 0.000 2.457 158 A HA 0.814 5.133 4.320 -0.000 0.000 0.305 158 A C 0.924 178.511 177.584 0.004 0.000 1.110 158 A CA 0.319 52.358 52.037 0.002 0.000 0.616 158 A CB -0.099 18.903 19.000 0.002 0.000 1.371 158 A HN 2.341 nan 8.150 nan 0.000 0.525 159 G N -2.483 106.320 108.800 0.006 0.000 2.295 159 G HA2 0.288 4.248 3.960 -0.000 0.000 0.287 159 G HA3 0.288 4.248 3.960 -0.000 0.000 0.287 159 G C 0.504 175.409 174.900 0.007 0.000 1.055 159 G CA 1.842 46.946 45.100 0.007 0.000 0.922 159 G HN 2.450 nan 8.290 nan 0.000 0.503 160 R N -2.646 117.859 120.500 0.008 0.000 2.371 160 R HA 0.800 5.140 4.340 -0.000 0.000 0.261 160 R C 0.628 176.935 176.300 0.010 0.000 0.768 160 R CA 1.483 57.589 56.100 0.009 0.000 0.992 160 R CB -0.627 29.678 30.300 0.008 0.000 1.687 160 R HN 2.247 nan 8.270 nan 0.000 0.463 161 I N -0.845 119.732 120.570 0.012 0.000 2.602 161 I HA 0.846 5.016 4.170 -0.000 0.000 0.274 161 I C 0.058 176.187 176.117 0.019 0.000 1.191 161 I CA 0.665 61.974 61.300 0.014 0.000 1.068 161 I CB 0.605 38.611 38.000 0.010 0.000 1.274 161 I HN 0.925 nan 8.210 nan 0.000 0.485 162 E N 2.216 122.429 120.200 0.023 0.000 1.376 162 E HA 0.641 4.991 4.350 -0.000 0.000 0.202 162 E C 0.349 176.967 176.600 0.029 0.000 0.934 162 E CA 1.148 57.566 56.400 0.031 0.000 0.997 162 E CB -0.731 28.990 29.700 0.035 0.000 4.505 162 E HN 2.597 nan 8.360 nan 0.000 0.688 163 F N -1.615 118.347 119.950 0.020 0.000 3.698 163 F HA 0.946 5.473 4.527 -0.000 0.000 0.330 163 F C 0.895 176.699 175.800 0.007 0.000 1.176 163 F CA 1.074 59.081 58.000 0.012 0.000 0.899 163 F CB 0.212 39.218 39.000 0.009 0.000 1.645 163 F HN 1.081 nan 8.300 nan 0.000 0.522 164 R N -1.616 118.884 120.500 0.001 0.000 2.988 164 R HA 0.871 5.211 4.340 -0.000 0.000 0.091 164 R C 0.115 176.410 176.300 -0.008 0.000 0.482 164 R CA 1.667 57.766 56.100 -0.002 0.000 0.268 164 R CB -0.897 29.403 30.300 -0.001 0.000 0.346 164 R HN 2.849 nan 8.270 nan 0.000 0.315 165 N N -2.375 116.318 118.700 -0.013 0.000 3.689 165 N HA 0.625 5.365 4.740 -0.000 0.000 0.340 165 N C -0.829 174.664 175.510 -0.028 0.000 1.466 165 N CA 1.005 54.043 53.050 -0.019 0.000 0.673 165 N CB 0.277 38.756 38.487 -0.013 0.000 3.077 165 N HN 2.122 nan 8.380 nan 0.000 0.535 166 D N -1.551 118.832 120.400 -0.027 0.000 3.169 166 D HA 0.639 5.279 4.640 -0.000 0.000 0.120 166 D C 0.239 176.522 176.300 -0.029 0.000 0.897 166 D CA 1.181 55.161 54.000 -0.032 0.000 1.845 166 D CB -1.340 39.427 40.800 -0.056 0.000 1.457 166 D HN 1.311 nan 8.370 nan 0.000 0.873 167 K N -0.536 119.854 120.400 -0.018 0.000 2.845 167 K HA 0.772 5.092 4.320 -0.000 0.000 0.353 167 K C 1.409 178.002 176.600 -0.013 0.000 0.888 167 K CA 1.576 57.855 56.287 -0.013 0.000 1.020 167 K CB -0.825 31.670 32.500 -0.008 0.000 0.787 167 K HN 2.106 nan 8.250 nan 0.000 0.706 168 T N -0.110 114.439 114.554 -0.008 0.000 2.842 168 T HA 0.546 4.896 4.350 -0.000 0.000 0.308 168 T C 0.409 175.109 174.700 -0.000 0.000 1.041 168 T CA -0.120 61.977 62.100 -0.005 0.000 0.964 168 T CB 0.450 69.316 68.868 -0.003 0.000 0.972 168 T HN 1.034 nan 8.240 nan 0.000 0.460 169 G N 1.911 110.712 108.800 0.003 0.000 2.530 169 G HA2 0.542 4.502 3.960 -0.000 0.000 0.313 169 G HA3 0.542 4.502 3.960 -0.000 0.000 0.313 169 G C 1.355 176.260 174.900 0.008 0.000 0.971 169 G CA 0.447 45.551 45.100 0.007 0.000 1.237 169 G HN 1.343 nan 8.290 nan 0.000 0.446 170 A N 2.507 125.331 122.820 0.006 0.000 1.751 170 A HA -0.333 3.987 4.320 -0.000 0.000 0.294 170 A C 2.555 180.143 177.584 0.006 0.000 3.164 170 A CA 3.942 55.982 52.037 0.005 0.000 0.852 170 A CB -1.227 17.775 19.000 0.004 0.000 0.808 170 A HN 1.573 nan 8.150 nan 0.000 0.555 171 I N -2.118 118.457 120.570 0.008 0.000 2.558 171 I HA 0.427 4.597 4.170 -0.000 0.000 0.229 171 I C 1.909 178.034 176.117 0.014 0.000 1.060 171 I CA 1.846 63.152 61.300 0.009 0.000 1.396 171 I CB -1.654 36.351 38.000 0.009 0.000 1.207 171 I HN 1.399 nan 8.210 nan 0.000 0.423 172 H N 0.114 119.196 119.070 0.020 0.000 2.820 172 H HA 0.869 5.425 4.556 -0.000 0.000 0.278 172 H C 0.660 176.010 175.328 0.036 0.000 1.142 172 H CA -0.126 55.942 56.048 0.032 0.000 1.346 172 H CB 0.104 29.891 29.762 0.043 0.000 1.438 172 H HN 1.184 nan 8.280 nan 0.000 0.473 173 A N 4.972 127.807 122.820 0.025 0.000 3.656 173 A HA 0.849 5.169 4.320 -0.000 0.000 0.151 173 A C 0.527 178.112 177.584 0.002 0.000 1.657 173 A CA 0.887 52.930 52.037 0.010 0.000 1.148 173 A CB -1.081 17.920 19.000 0.002 0.000 1.569 173 A HN 1.573 nan 8.150 nan 0.000 0.709 174 P HA 0.196 nan 4.420 nan 0.000 0.296 174 P C 0.521 177.724 177.300 -0.161 0.000 1.843 174 P CA 3.502 66.562 63.100 -0.066 0.000 1.671 174 P CB -1.706 29.976 31.700 -0.030 0.000 0.415 175 V N -3.804 115.889 119.914 -0.368 0.000 4.959 175 V HA 0.336 4.456 4.120 -0.000 0.000 0.370 175 V C 0.508 176.374 176.094 -0.379 0.000 0.656 175 V CA 1.528 63.368 62.300 -0.767 0.000 1.480 175 V CB -1.772 29.731 31.823 -0.533 0.000 1.789 175 V HN 1.912 nan 8.190 nan 0.000 0.474 176 G N 2.609 111.229 108.800 -0.300 0.000 2.511 176 G HA2 1.107 5.067 3.960 -0.000 0.000 0.318 176 G HA3 1.107 5.067 3.960 -0.000 0.000 0.318 176 G C -0.119 174.710 174.900 -0.119 0.000 1.210 176 G CA 0.094 45.100 45.100 -0.157 0.000 0.969 176 G HN 2.234 nan 8.290 nan 0.000 0.484 177 K N -0.825 119.529 120.400 -0.076 0.000 2.350 177 K HA 0.730 5.050 4.320 -0.000 0.000 0.279 177 K C 0.325 176.890 176.600 -0.059 0.000 1.027 177 K CA 0.256 56.509 56.287 -0.057 0.000 0.969 177 K CB 0.855 33.332 32.500 -0.038 0.000 0.954 177 K HN 1.596 nan 8.250 nan 0.000 0.474 178 A N 0.932 123.712 122.820 -0.066 0.000 2.344 178 A HA 0.883 5.203 4.320 -0.000 0.000 0.307 178 A C 0.968 178.481 177.584 -0.118 0.000 1.151 178 A CA 0.172 52.157 52.037 -0.085 0.000 0.842 178 A CB 0.645 19.597 19.000 -0.081 0.000 1.350 178 A HN 1.449 nan 8.150 nan 0.000 0.459 179 S N -1.364 114.231 115.700 -0.175 0.000 2.484 179 S HA 0.765 5.235 4.470 -0.000 0.000 0.256 179 S C 0.145 174.585 174.600 -0.266 0.000 1.223 179 S CA 0.416 58.452 58.200 -0.272 0.000 1.002 179 S CB -0.256 62.645 63.200 -0.498 0.000 1.043 179 S HN 2.216 nan 8.310 nan 0.000 0.517 180 F N -1.425 118.340 119.950 -0.308 0.000 2.603 180 F HA 0.857 5.384 4.527 -0.000 0.000 0.317 180 F C -2.517 173.160 175.800 -0.205 0.000 1.066 180 F CA -1.989 55.801 58.000 -0.351 0.000 0.941 180 F CB 0.621 39.389 39.000 -0.386 0.000 1.291 180 F HN 0.671 nan 8.300 nan 0.000 0.472 181 P HA 0.629 nan 4.420 nan 0.000 0.276 181 P C -2.023 175.379 177.300 0.170 0.000 1.264 181 P CA 0.226 63.315 63.100 -0.017 0.000 0.769 181 P CB -0.241 31.444 31.700 -0.025 0.000 0.840 182 P HA 0.578 nan 4.420 nan 0.000 0.519 182 P C -0.992 176.406 177.300 0.163 0.000 0.789 182 P CA 0.711 63.910 63.100 0.165 0.000 1.395 182 P CB -0.849 30.988 31.700 0.229 0.000 2.663 183 E N -2.335 117.939 120.200 0.123 0.000 2.446 183 E HA 0.726 5.076 4.350 -0.000 0.000 0.283 183 E C -0.058 176.599 176.600 0.094 0.000 1.209 183 E CA 0.855 57.329 56.400 0.124 0.000 0.956 183 E CB -0.657 29.168 29.700 0.209 0.000 1.138 183 E HN 1.246 nan 8.360 nan 0.000 0.428 184 K N -0.149 120.304 120.400 0.088 0.000 4.259 184 K HA 0.931 5.251 4.320 -0.000 0.000 0.182 184 K C 2.281 178.948 176.600 0.111 0.000 1.151 184 K CA 1.424 57.764 56.287 0.089 0.000 1.809 184 K CB -0.843 31.703 32.500 0.077 0.000 2.506 184 K HN 2.098 nan 8.250 nan 0.000 0.516 185 L N 0.762 122.049 121.223 0.108 0.000 2.855 185 L HA 0.674 5.014 4.340 -0.000 0.000 0.257 185 L C 1.455 178.381 176.870 0.093 0.000 1.206 185 L CA 1.226 56.135 54.840 0.115 0.000 1.042 185 L CB -1.694 40.398 42.059 0.056 0.000 1.321 185 L HN 1.071 nan 8.230 nan 0.000 0.417 186 A N -2.633 120.249 122.820 0.103 0.000 2.569 186 A HA 0.523 4.843 4.320 -0.000 0.000 0.284 186 A C 1.128 178.822 177.584 0.184 0.000 0.948 186 A CA 1.017 53.123 52.037 0.114 0.000 1.007 186 A CB -0.162 18.888 19.000 0.084 0.000 1.232 186 A HN 0.790 nan 8.150 nan 0.000 0.530 187 D N -0.632 119.851 120.400 0.138 0.000 2.531 187 D HA 0.262 4.902 4.640 -0.000 0.000 0.263 187 D C 0.920 177.216 176.300 -0.008 0.000 1.057 187 D CA 0.749 54.795 54.000 0.078 0.000 0.909 187 D CB -0.648 40.169 40.800 0.028 0.000 1.236 187 D HN 0.722 nan 8.370 nan 0.000 0.494 188 N N 0.007 118.726 118.700 0.031 0.000 2.598 188 N HA 0.446 5.186 4.740 -0.000 0.000 0.300 188 N C 1.066 176.594 175.510 0.029 0.000 1.224 188 N CA 0.603 53.663 53.050 0.016 0.000 1.125 188 N CB -0.782 37.737 38.487 0.053 0.000 1.468 188 N HN 1.055 nan 8.380 nan 0.000 0.504 189 I N -1.146 119.424 120.570 -0.001 0.000 3.783 189 I HA 0.429 4.599 4.170 -0.000 0.000 0.310 189 I C 2.466 178.587 176.117 0.007 0.000 1.274 189 I CA 1.234 62.551 61.300 0.028 0.000 1.294 189 I CB -1.129 36.902 38.000 0.052 0.000 1.051 189 I HN 0.839 nan 8.210 nan 0.000 0.435 190 R N 0.389 120.879 120.500 -0.017 0.000 2.265 190 R HA 0.600 4.940 4.340 -0.000 0.000 0.194 190 R C 2.326 178.621 176.300 -0.008 0.000 0.931 190 R CA 1.209 57.298 56.100 -0.019 0.000 1.032 190 R CB -1.194 29.084 30.300 -0.038 0.000 0.980 190 R HN 1.081 nan 8.270 nan 0.000 0.497 191 A N -0.547 122.274 122.820 0.001 0.000 2.015 191 A HA 0.280 4.600 4.320 -0.000 0.000 0.219 191 A C 2.461 180.056 177.584 0.017 0.000 1.163 191 A CA 1.808 53.852 52.037 0.011 0.000 0.646 191 A CB -0.634 18.383 19.000 0.028 0.000 0.806 191 A HN 1.025 nan 8.150 nan 0.000 0.448 192 F N -0.924 119.037 119.950 0.019 0.000 2.453 192 F HA 0.384 4.911 4.527 -0.000 0.000 0.284 192 F C 2.443 178.251 175.800 0.012 0.000 1.065 192 F CA 0.782 58.794 58.000 0.019 0.000 1.411 192 F CB -0.922 38.093 39.000 0.025 0.000 1.131 192 F HN 0.393 nan 8.300 nan 0.000 0.582 193 I N 0.610 121.185 120.570 0.010 0.000 2.834 193 I HA 0.175 4.345 4.170 -0.000 0.000 0.177 193 I C 2.537 178.652 176.117 -0.003 0.000 1.044 193 I CA 3.138 64.440 61.300 0.004 0.000 1.375 193 I CB -2.016 35.986 38.000 0.003 0.000 1.213 193 I HN 0.715 nan 8.210 nan 0.000 0.420 194 R N 0.360 120.853 120.500 -0.012 0.000 2.265 194 R HA -0.162 4.178 4.340 -0.000 0.000 0.268 194 R C 2.490 178.782 176.300 -0.014 0.000 1.178 194 R CA 3.485 59.574 56.100 -0.020 0.000 1.005 194 R CB -2.300 27.981 30.300 -0.032 0.000 0.891 194 R HN 2.126 nan 8.270 nan 0.000 0.472 195 A N 0.007 122.823 122.820 -0.008 0.000 1.848 195 A HA 0.246 4.566 4.320 -0.000 0.000 0.211 195 A C 2.868 180.451 177.584 -0.001 0.000 1.225 195 A CA 2.847 54.882 52.037 -0.003 0.000 0.637 195 A CB -1.239 17.763 19.000 0.004 0.000 0.867 195 A HN 1.574 nan 8.150 nan 0.000 0.463 196 L N -0.608 120.617 121.223 0.002 0.000 2.563 196 L HA 0.124 4.464 4.340 -0.000 0.000 0.230 196 L C 2.387 179.257 176.870 -0.000 0.000 1.162 196 L CA 3.049 57.890 54.840 0.002 0.000 0.812 196 L CB -2.831 39.230 42.059 0.004 0.000 0.935 196 L HN 0.874 nan 8.230 nan 0.000 0.451 197 E N -0.110 120.088 120.200 -0.003 0.000 2.501 197 E HA 0.268 4.618 4.350 -0.000 0.000 0.203 197 E C 1.558 178.154 176.600 -0.005 0.000 1.072 197 E CA 0.696 57.093 56.400 -0.005 0.000 0.885 197 E CB -1.180 28.514 29.700 -0.010 0.000 0.813 197 E HN 1.735 nan 8.360 nan 0.000 0.556 198 A N 0.439 123.257 122.820 -0.003 0.000 3.076 198 A HA 0.451 4.771 4.320 -0.000 0.000 0.269 198 A C 0.917 178.500 177.584 -0.002 0.000 1.916 198 A CA 0.855 52.891 52.037 -0.002 0.000 1.492 198 A CB -1.622 17.378 19.000 -0.001 0.000 1.000 198 A HN 1.208 nan 8.150 nan 0.000 0.615 199 H N -1.250 117.819 119.070 -0.002 0.000 2.767 199 H HA 0.635 5.191 4.556 -0.000 0.000 0.235 199 H C 0.754 176.081 175.328 -0.002 0.000 1.256 199 H CA 0.835 56.882 56.048 -0.002 0.000 0.957 199 H CB -0.374 29.388 29.762 -0.001 0.000 2.117 199 H HN 0.906 nan 8.280 nan 0.000 0.602 200 K N -0.577 119.821 120.400 -0.003 0.000 2.538 200 K HA 0.567 4.886 4.320 -0.000 0.000 0.215 200 K C -0.782 175.817 176.600 -0.002 0.000 1.345 200 K CA 0.638 56.924 56.287 -0.003 0.000 0.985 200 K CB -0.839 31.659 32.500 -0.004 0.000 1.116 200 K HN 0.769 nan 8.250 nan 0.000 0.582 201 P HA 0.331 nan 4.420 nan 0.000 0.231 201 P C 0.893 178.193 177.300 -0.000 0.000 1.210 201 P CA 1.256 64.356 63.100 -0.001 0.000 1.332 201 P CB -1.311 30.389 31.700 -0.000 0.000 1.594 202 E N 1.247 121.447 120.200 -0.000 0.000 2.046 202 E HA 0.304 4.654 4.350 -0.000 0.000 0.190 202 E C 1.311 177.911 176.600 0.000 0.000 0.982 202 E CA 1.159 57.559 56.400 -0.000 0.000 0.800 202 E CB 0.022 29.722 29.700 -0.000 0.000 0.756 202 E HN 1.018 nan 8.360 nan 0.000 0.449 203 G N -1.320 107.480 108.800 0.000 0.000 3.561 203 G HA2 0.612 4.572 3.960 -0.000 0.000 0.248 203 G HA3 0.612 4.572 3.960 -0.000 0.000 0.248 203 G C -0.175 174.725 174.900 0.001 0.000 3.909 203 G CA 0.480 45.580 45.100 0.000 0.000 0.463 203 G HN 0.969 nan 8.290 nan 0.000 0.270 204 A N 0.322 123.143 122.820 0.001 0.000 3.891 204 A HA 1.061 5.381 4.320 -0.000 0.000 0.173 204 A C 0.807 178.392 177.584 0.001 0.000 0.735 204 A CA 1.040 53.078 52.037 0.001 0.000 0.892 204 A CB -0.052 18.948 19.000 0.001 0.000 1.601 204 A HN 1.477 nan 8.150 nan 0.000 0.796 205 K N -0.973 119.428 120.400 0.001 0.000 3.430 205 K HA 0.662 4.982 4.320 -0.000 0.000 0.275 205 K C 0.719 177.320 176.600 0.002 0.000 0.982 205 K CA 0.199 56.487 56.287 0.002 0.000 1.580 205 K CB -0.633 31.868 32.500 0.002 0.000 3.291 205 K HN 1.894 nan 8.250 nan 0.000 0.986 206 G N -0.175 108.626 108.800 0.002 0.000 2.322 206 G HA2 0.477 4.436 3.960 -0.000 0.000 0.309 206 G HA3 0.477 4.436 3.960 -0.000 0.000 0.309 206 G C 0.466 175.368 174.900 0.003 0.000 1.121 206 G CA 0.669 45.770 45.100 0.002 0.000 0.886 206 G HN 1.100 nan 8.290 nan 0.000 0.447 207 T N 0.003 114.558 114.554 0.002 0.000 3.287 207 T HA 0.548 4.898 4.350 -0.000 0.000 0.253 207 T C 0.702 175.404 174.700 0.003 0.000 0.975 207 T CA 0.069 62.171 62.100 0.003 0.000 0.912 207 T CB -0.835 68.033 68.868 0.001 0.000 1.071 207 T HN 0.721 nan 8.240 nan 0.000 0.578 208 F N -0.203 119.750 119.950 0.004 0.000 2.192 208 F HA 0.781 5.308 4.527 -0.000 0.000 0.269 208 F C 1.715 177.519 175.800 0.007 0.000 0.946 208 F CA -1.026 56.977 58.000 0.005 0.000 1.139 208 F CB -0.622 38.380 39.000 0.004 0.000 1.877 208 F HN 1.331 nan 8.300 nan 0.000 0.571 209 L N -1.315 119.912 121.223 0.007 0.000 3.159 209 L HA 0.415 4.755 4.340 -0.000 0.000 0.681 209 L C -0.284 176.595 176.870 0.015 0.000 1.292 209 L CA 1.428 56.273 54.840 0.008 0.000 1.187 209 L CB -3.027 39.037 42.059 0.009 0.000 1.853 209 L HN 2.702 nan 8.230 nan 0.000 0.893 210 R N -0.597 119.911 120.500 0.014 0.000 3.315 210 R HA 1.312 5.652 4.340 -0.000 0.000 0.239 210 R C 1.060 177.369 176.300 0.015 0.000 1.532 210 R CA 1.161 57.275 56.100 0.023 0.000 1.033 210 R CB 0.116 30.426 30.300 0.017 0.000 1.586 210 R HN 3.113 nan 8.270 nan 0.000 0.512 211 S N -3.095 112.616 115.700 0.018 0.000 2.621 211 S HA 0.701 5.171 4.470 -0.000 0.000 0.281 211 S C -0.729 173.878 174.600 0.012 0.000 1.116 211 S CA 0.417 58.619 58.200 0.004 0.000 1.121 211 S CB -0.994 62.205 63.200 -0.003 0.000 1.249 211 S HN 2.416 nan 8.310 nan 0.000 0.446 212 V N -2.221 117.692 119.914 -0.002 0.000 3.188 212 V HA 1.192 5.312 4.120 -0.000 0.000 0.305 212 V C 0.484 176.572 176.094 -0.010 0.000 1.232 212 V CA 0.128 62.428 62.300 -0.000 0.000 1.043 212 V CB 0.553 32.359 31.823 -0.027 0.000 1.068 212 V HN 2.939 nan 8.190 nan 0.000 0.439 213 Y N -1.160 119.136 120.300 -0.007 0.000 2.566 213 Y HA 0.481 5.031 4.550 -0.000 0.000 0.021 213 Y C -0.193 175.698 175.900 -0.015 0.000 1.777 213 Y CA -0.498 57.590 58.100 -0.022 0.000 1.380 213 Y CB -1.628 36.810 38.460 -0.036 0.000 2.030 213 Y HN 2.829 nan 8.280 nan 0.000 0.261 214 V N 0.952 120.854 119.914 -0.020 0.000 3.119 214 V HA 1.124 5.244 4.120 -0.000 0.000 0.311 214 V C 1.797 177.873 176.094 -0.030 0.000 1.259 214 V CA 0.265 62.551 62.300 -0.023 0.000 1.067 214 V CB 1.161 32.982 31.823 -0.003 0.000 1.123 214 V HN 3.087 nan 8.190 nan 0.000 0.463 215 T N -0.552 113.985 114.554 -0.027 0.000 3.538 215 T HA 0.312 4.662 4.350 -0.000 0.000 0.385 215 T C 1.316 176.000 174.700 -0.028 0.000 0.766 215 T CA 3.718 65.803 62.100 -0.025 0.000 1.906 215 T CB -1.949 66.906 68.868 -0.022 0.000 1.760 215 T HN 3.024 nan 8.240 nan 0.000 0.678 216 T N -3.129 111.408 114.554 -0.030 0.000 3.055 216 T HA 0.889 5.239 4.350 -0.000 0.000 0.121 216 T C 1.033 175.715 174.700 -0.030 0.000 0.712 216 T CA 1.320 63.402 62.100 -0.030 0.000 0.799 216 T CB -0.465 68.382 68.868 -0.036 0.000 1.605 216 T HN 1.762 nan 8.240 nan 0.000 0.282 217 T N -1.369 113.165 114.554 -0.033 0.000 2.574 217 T HA 0.956 5.306 4.350 -0.000 0.000 0.224 217 T C -0.194 174.484 174.700 -0.036 0.000 0.792 217 T CA 1.082 63.162 62.100 -0.033 0.000 1.317 217 T CB -0.047 68.804 68.868 -0.030 0.000 1.590 217 T HN 2.425 nan 8.240 nan 0.000 0.456 218 M N 0.751 120.331 119.600 -0.034 0.000 2.396 218 M HA 0.681 5.161 4.480 -0.000 0.000 0.222 218 M C -0.102 176.180 176.300 -0.030 0.000 0.972 218 M CA -0.252 55.029 55.300 -0.031 0.000 0.887 218 M CB 0.460 33.039 32.600 -0.035 0.000 2.378 218 M HN 1.827 nan 8.290 nan 0.000 0.446 219 G N 1.645 110.426 108.800 -0.033 0.000 2.531 219 G HA2 0.983 4.943 3.960 -0.000 0.000 0.281 219 G HA3 0.983 4.943 3.960 -0.000 0.000 0.281 219 G C -2.182 172.700 174.900 -0.031 0.000 1.382 219 G CA -0.412 44.667 45.100 -0.036 0.000 1.045 219 G HN 1.596 nan 8.290 nan 0.000 0.533 220 P HA 0.788 nan 4.420 nan 0.000 0.271 220 P C -0.919 176.363 177.300 -0.030 0.000 1.579 220 P CA 0.520 63.605 63.100 -0.026 0.000 1.295 220 P CB 1.122 32.811 31.700 -0.019 0.000 1.136 221 S N 1.336 117.019 115.700 -0.029 0.000 2.619 221 S HA 0.861 5.331 4.470 -0.000 0.000 0.280 221 S C 0.507 175.101 174.600 -0.011 0.000 1.150 221 S CA 0.041 58.224 58.200 -0.028 0.000 0.978 221 S CB 0.585 63.750 63.200 -0.058 0.000 1.041 221 S HN 0.883 nan 8.310 nan 0.000 0.485 222 V N 0.870 120.785 119.914 0.001 0.000 4.056 222 V HA 0.733 4.853 4.120 -0.000 0.000 0.293 222 V C 0.945 177.046 176.094 0.012 0.000 1.051 222 V CA 1.373 63.678 62.300 0.009 0.000 1.099 222 V CB -0.515 31.317 31.823 0.015 0.000 1.176 222 V HN 1.939 nan 8.190 nan 0.000 0.469 223 R N -0.977 119.532 120.500 0.014 0.000 4.304 223 R HA 1.043 5.383 4.340 -0.000 0.000 0.239 223 R C -0.066 176.243 176.300 0.015 0.000 0.933 223 R CA 1.006 57.115 56.100 0.016 0.000 0.707 223 R CB -0.022 30.283 30.300 0.009 0.000 1.862 223 R HN 2.712 nan 8.270 nan 0.000 0.370 224 I N 0.000 120.577 120.570 0.012 0.000 2.984 224 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 224 I CA 0.000 nan 61.300 nan 0.000 1.566 224 I CB 0.000 nan 38.000 nan 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494