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 1f15_1_C DATA FIRST_RESID 28 DATA SEQUENCE ADANFRVLSQ QLSRLNKTLA AGRPTINHPT FVGSERCRPG YTFTSITLKP DATA SEQUENCE PKIDRGSYYG KRLLLPDSVT EYDKKLVSRL QIRVNPLPKF DSTVWVTVRK DATA SEQUENCE VPASSDLSVA AISAMFADGA SPVLVYQYAA SGVQANNKLL YDLSAMRADI DATA SEQUENCE GDMRKYAVLV YSKDDALETD ELVLHVDIEH QRIPTSGVLP V 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 28 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.593 177.584 0.014 0.000 1.274 28 A CA 0.000 52.043 52.037 0.010 0.000 0.836 28 A CB 0.000 19.004 19.000 0.006 0.000 0.831 29 D N 1.543 121.977 120.400 0.057 0.000 3.868 29 D HA 0.365 5.005 4.640 0.000 0.000 0.283 29 D C 0.910 177.314 176.300 0.174 0.000 1.439 29 D CA 0.335 54.391 54.000 0.093 0.000 0.760 29 D CB -0.314 40.512 40.800 0.043 0.000 1.335 29 D HN 1.535 nan 8.370 nan 0.000 0.737 30 A N 2.085 124.974 122.820 0.114 0.000 1.257 30 A HA -0.492 3.828 4.320 0.000 0.000 0.399 30 A C 1.893 179.527 177.584 0.084 0.000 5.515 30 A CA 2.610 54.700 52.037 0.088 0.000 1.068 30 A CB -1.614 17.419 19.000 0.056 0.000 1.218 30 A HN 0.507 nan 8.150 nan 0.000 0.660 31 N N -1.466 117.284 118.700 0.085 0.000 2.061 31 N HA -0.159 4.581 4.740 0.000 0.000 0.193 31 N C 1.606 177.054 175.510 -0.103 0.000 1.030 31 N CA 2.169 55.196 53.050 -0.039 0.000 0.856 31 N CB -0.361 38.064 38.487 -0.104 0.000 1.023 31 N HN 0.664 nan 8.380 nan 0.000 0.424 32 F N 0.950 120.901 119.950 0.001 0.000 2.149 32 F HA 0.101 4.628 4.527 0.000 0.000 0.294 32 F C 2.553 178.354 175.800 0.002 0.000 1.095 32 F CA 0.353 58.354 58.000 0.001 0.000 1.276 32 F CB -0.439 38.562 39.000 0.001 0.000 1.023 32 F HN -0.129 nan 8.300 nan 0.000 0.480 33 R N 0.691 121.328 120.500 0.229 0.000 2.276 33 R HA -0.173 4.167 4.340 0.000 0.000 0.243 33 R C 1.879 178.223 176.300 0.073 0.000 1.161 33 R CA 1.594 57.767 56.100 0.121 0.000 1.007 33 R CB -0.282 30.072 30.300 0.090 0.000 0.867 33 R HN 0.394 nan 8.270 nan 0.000 0.472 34 V N -3.475 116.470 119.914 0.053 0.000 3.125 34 V HA 0.024 4.144 4.120 0.000 0.000 0.249 34 V C 1.926 178.028 176.094 0.014 0.000 1.113 34 V CA 0.576 62.889 62.300 0.022 0.000 1.106 34 V CB -0.275 31.549 31.823 0.002 0.000 0.768 34 V HN 0.141 nan 8.190 nan 0.000 0.468 35 L N 2.018 123.248 121.223 0.011 0.000 2.012 35 L HA -0.141 4.199 4.340 0.000 0.000 0.210 35 L C 3.088 179.974 176.870 0.027 0.000 1.073 35 L CA 2.197 57.040 54.840 0.004 0.000 0.748 35 L CB -0.969 41.087 42.059 -0.005 0.000 0.891 35 L HN 0.594 nan 8.230 nan 0.000 0.431 36 S N -0.501 115.231 115.700 0.053 0.000 2.359 36 S HA -0.278 4.192 4.470 0.000 0.000 0.222 36 S C 1.877 176.495 174.600 0.031 0.000 1.038 36 S CA 1.119 59.348 58.200 0.048 0.000 1.051 36 S CB -0.647 62.589 63.200 0.059 0.000 0.944 36 S HN 0.397 nan 8.310 nan 0.000 0.433 37 Q N 1.064 120.881 119.800 0.028 0.000 2.096 37 Q HA -0.180 4.160 4.340 0.000 0.000 0.208 37 Q C 2.470 178.477 176.000 0.013 0.000 0.993 37 Q CA 1.732 57.547 55.803 0.019 0.000 0.862 37 Q CB -0.608 28.140 28.738 0.017 0.000 0.915 37 Q HN 0.638 nan 8.270 nan 0.000 0.416 38 Q N 0.302 120.108 119.800 0.010 0.000 2.020 38 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 38 Q C 2.466 178.470 176.000 0.007 0.000 0.982 38 Q CA 0.895 56.701 55.803 0.005 0.000 0.838 38 Q CB -0.603 28.135 28.738 -0.000 0.000 0.899 38 Q HN 0.415 nan 8.270 nan 0.000 0.423 39 L N 0.585 121.814 121.223 0.011 0.000 2.043 39 L HA -0.241 4.099 4.340 0.000 0.000 0.212 39 L C 2.465 179.343 176.870 0.012 0.000 1.075 39 L CA 1.369 56.216 54.840 0.013 0.000 0.752 39 L CB -0.731 41.340 42.059 0.019 0.000 0.891 39 L HN 0.162 nan 8.230 nan 0.000 0.432 40 S N -0.426 115.282 115.700 0.013 0.000 2.353 40 S HA -0.222 4.248 4.470 0.000 0.000 0.222 40 S C 2.050 176.656 174.600 0.009 0.000 1.035 40 S CA 1.379 59.587 58.200 0.012 0.000 1.025 40 S CB -0.267 62.941 63.200 0.013 0.000 0.902 40 S HN 0.316 nan 8.310 nan 0.000 0.440 41 R N 0.564 121.069 120.500 0.008 0.000 2.119 41 R HA -0.075 4.265 4.340 0.000 0.000 0.246 41 R C 2.178 178.481 176.300 0.005 0.000 1.146 41 R CA 1.200 57.303 56.100 0.005 0.000 0.962 41 R CB -0.438 29.864 30.300 0.004 0.000 0.863 41 R HN 0.274 nan 8.270 nan 0.000 0.442 42 L N 0.945 122.170 121.223 0.005 0.000 2.017 42 L HA -0.232 4.109 4.340 0.000 0.000 0.208 42 L C 2.159 179.032 176.870 0.005 0.000 1.073 42 L CA 1.666 56.508 54.840 0.004 0.000 0.745 42 L CB -1.432 40.630 42.059 0.004 0.000 0.894 42 L HN 0.349 nan 8.230 nan 0.000 0.432 43 N N 0.912 119.616 118.700 0.006 0.000 2.025 43 N HA -0.224 4.516 4.740 0.000 0.000 0.194 43 N C 1.756 177.270 175.510 0.007 0.000 1.044 43 N CA 1.664 54.718 53.050 0.007 0.000 0.851 43 N CB 0.017 38.509 38.487 0.008 0.000 1.036 43 N HN 0.322 nan 8.380 nan 0.000 0.422 44 K N -0.383 120.022 120.400 0.008 0.000 2.000 44 K HA -0.187 4.133 4.320 0.000 0.000 0.218 44 K C 2.149 178.754 176.600 0.008 0.000 1.053 44 K CA 2.425 58.717 56.287 0.009 0.000 0.946 44 K CB -0.956 31.549 32.500 0.008 0.000 0.723 44 K HN 0.498 nan 8.250 nan 0.000 0.446 45 T N 0.639 115.196 114.554 0.006 0.000 2.737 45 T HA -0.166 4.184 4.350 0.000 0.000 0.269 45 T C 2.012 176.715 174.700 0.004 0.000 1.040 45 T CA 1.328 63.431 62.100 0.004 0.000 1.142 45 T CB -0.518 68.351 68.868 0.002 0.000 0.861 45 T HN 0.102 nan 8.240 nan 0.000 0.456 46 L N 1.016 122.241 121.223 0.004 0.000 2.072 46 L HA 0.103 4.444 4.340 0.000 0.000 0.205 46 L C 3.351 180.224 176.870 0.005 0.000 1.079 46 L CA 1.053 55.895 54.840 0.003 0.000 0.752 46 L CB -0.840 41.221 42.059 0.002 0.000 0.906 46 L HN 0.359 nan 8.230 nan 0.000 0.436 47 A N -0.042 122.782 122.820 0.008 0.000 1.997 47 A HA -0.117 4.203 4.320 0.000 0.000 0.221 47 A C 1.682 179.276 177.584 0.016 0.000 1.172 47 A CA 1.568 53.612 52.037 0.011 0.000 0.645 47 A CB -0.648 18.363 19.000 0.017 0.000 0.813 47 A HN 0.564 nan 8.150 nan 0.000 0.454 48 A N -2.572 120.257 122.820 0.014 0.000 5.584 48 A HA 0.010 4.330 4.320 0.000 0.000 0.303 48 A C 1.353 178.952 177.584 0.025 0.000 1.923 48 A CA 1.508 53.554 52.037 0.015 0.000 0.717 48 A CB -1.673 17.333 19.000 0.010 0.000 1.281 48 A HN 2.105 nan 8.150 nan 0.000 0.379 49 G N -0.339 108.478 108.800 0.028 0.000 4.766 49 G HA2 0.541 4.501 3.960 0.000 0.000 0.331 49 G HA3 0.541 4.501 3.960 0.000 0.000 0.331 49 G C -0.117 174.815 174.900 0.054 0.000 1.473 49 G CA -0.043 45.084 45.100 0.045 0.000 1.076 49 G HN 0.670 nan 8.290 nan 0.000 0.544 50 R N 1.324 121.858 120.500 0.057 0.000 2.460 50 R HA 0.407 4.747 4.340 0.000 0.000 0.303 50 R C -2.588 173.755 176.300 0.071 0.000 0.968 50 R CA -1.550 54.576 56.100 0.043 0.000 0.889 50 R CB 1.942 32.249 30.300 0.012 0.000 1.123 50 R HN 0.183 nan 8.270 nan 0.000 0.455 51 P HA 0.153 nan 4.420 nan 0.000 0.275 51 P C -0.422 176.757 177.300 -0.202 0.000 1.270 51 P CA -0.022 63.110 63.100 0.054 0.000 0.791 51 P CB 0.651 32.373 31.700 0.036 0.000 1.089 52 T N -0.558 113.674 114.554 -0.537 0.000 2.865 52 T HA 0.289 4.640 4.350 0.000 0.000 0.294 52 T C 0.999 175.521 174.700 -0.297 0.000 1.119 52 T CA -0.592 61.231 62.100 -0.463 0.000 1.007 52 T CB 0.874 69.336 68.868 -0.677 0.000 1.225 52 T HN 0.296 nan 8.240 nan 0.000 0.515 53 I N 1.171 121.634 120.570 -0.179 0.000 2.567 53 I HA -0.147 4.023 4.170 0.000 0.000 0.257 53 I C 1.446 177.510 176.117 -0.088 0.000 1.184 53 I CA 1.197 62.434 61.300 -0.104 0.000 1.451 53 I CB -0.029 37.931 38.000 -0.066 0.000 1.089 53 I HN 0.485 nan 8.210 nan 0.000 0.441 54 N N 0.408 119.033 118.700 -0.125 0.000 2.376 54 N HA -0.096 4.644 4.740 0.000 0.000 0.177 54 N C 0.745 176.287 175.510 0.054 0.000 1.024 54 N CA 1.033 54.065 53.050 -0.031 0.000 0.893 54 N CB 0.016 38.509 38.487 0.010 0.000 0.980 54 N HN 0.651 nan 8.380 nan 0.000 0.439 55 H N -1.478 117.599 119.070 0.010 0.000 2.750 55 H HA 0.275 4.831 4.556 0.000 0.000 0.239 55 H C -1.957 173.367 175.328 -0.006 0.000 1.210 55 H CA -0.946 55.114 56.048 0.020 0.000 0.936 55 H CB 0.407 30.197 29.762 0.046 0.000 2.074 55 H HN -0.099 nan 8.280 nan 0.000 0.622 56 P HA -0.320 nan 4.420 nan 0.000 0.234 56 P C 1.047 178.298 177.300 -0.082 0.000 1.128 56 P CA 2.296 65.363 63.100 -0.055 0.000 0.920 56 P CB 0.025 31.696 31.700 -0.049 0.000 0.726 57 T N -2.421 112.049 114.554 -0.141 0.000 3.045 57 T HA 0.182 4.532 4.350 0.000 0.000 0.239 57 T C 0.678 175.124 174.700 -0.424 0.000 1.008 57 T CA 0.306 62.178 62.100 -0.381 0.000 1.143 57 T CB -0.088 68.355 68.868 -0.708 0.000 0.894 57 T HN -0.030 nan 8.240 nan 0.000 0.451 58 F N 1.740 121.760 119.950 0.116 0.000 2.483 58 F HA 0.562 5.089 4.527 0.000 0.000 0.329 58 F C 0.554 176.443 175.800 0.148 0.000 1.064 58 F CA -1.597 56.459 58.000 0.094 0.000 0.986 58 F CB 0.841 39.855 39.000 0.022 0.000 1.218 58 F HN -0.121 nan 8.300 nan 0.000 0.484 59 V N 0.157 120.243 119.914 0.285 0.000 3.441 59 V HA 0.660 4.780 4.120 0.000 0.000 0.300 59 V C 0.588 176.692 176.094 0.017 0.000 1.091 59 V CA -0.411 62.007 62.300 0.197 0.000 1.099 59 V CB 0.002 31.902 31.823 0.129 0.000 1.138 59 V HN 0.864 nan 8.190 nan 0.000 0.471 60 G N -0.052 108.779 108.800 0.050 0.000 2.494 60 G HA2 0.526 4.486 3.960 0.000 0.000 0.270 60 G HA3 0.526 4.486 3.960 0.000 0.000 0.270 60 G C -0.145 174.680 174.900 -0.125 0.000 1.423 60 G CA 0.207 45.208 45.100 -0.166 0.000 1.055 60 G HN 1.172 nan 8.290 nan 0.000 0.536 61 S N -2.391 113.241 115.700 -0.114 0.000 2.998 61 S HA 0.542 5.013 4.470 0.000 0.000 0.321 61 S C -1.455 173.103 174.600 -0.070 0.000 1.171 61 S CA -0.633 57.505 58.200 -0.102 0.000 0.882 61 S CB 1.417 64.525 63.200 -0.154 0.000 1.301 61 S HN 0.479 nan 8.310 nan 0.000 0.629 62 E N 1.375 121.528 120.200 -0.079 0.000 2.212 62 E HA 0.358 4.708 4.350 0.000 0.000 0.270 62 E C -0.685 175.885 176.600 -0.050 0.000 0.956 62 E CA -0.661 55.706 56.400 -0.055 0.000 0.825 62 E CB 1.496 31.164 29.700 -0.053 0.000 1.167 62 E HN 0.510 nan 8.360 nan 0.000 0.400 63 R N 0.646 121.132 120.500 -0.024 0.000 2.490 63 R HA 0.192 4.532 4.340 0.000 0.000 0.280 63 R C -0.500 175.798 176.300 -0.004 0.000 1.077 63 R CA -0.336 55.762 56.100 -0.004 0.000 1.065 63 R CB 0.404 30.707 30.300 0.006 0.000 1.003 63 R HN 0.503 nan 8.270 nan 0.000 0.470 64 C N 3.789 123.104 119.300 0.026 0.000 2.657 64 C HA 0.159 4.619 4.460 0.000 0.000 0.420 64 C C 0.499 175.499 174.990 0.016 0.000 1.323 64 C CA -0.436 58.606 59.018 0.039 0.000 1.894 64 C CB -0.296 27.514 27.740 0.116 0.000 2.681 64 C HN 0.774 nan 8.230 nan 0.000 0.613 65 R N 2.935 123.410 120.500 -0.042 0.000 2.585 65 R HA 0.178 4.518 4.340 0.000 0.000 0.275 65 R C -2.237 174.097 176.300 0.057 0.000 1.018 65 R CA -0.740 55.298 56.100 -0.103 0.000 1.072 65 R CB -0.237 29.801 30.300 -0.438 0.000 0.953 65 R HN 0.472 nan 8.270 nan 0.000 0.419 66 P HA -0.035 nan 4.420 nan 0.000 0.267 66 P C 0.422 177.870 177.300 0.245 0.000 1.195 66 P CA 1.024 64.199 63.100 0.125 0.000 0.773 66 P CB 0.542 32.293 31.700 0.086 0.000 0.837 67 G N -0.510 108.381 108.800 0.152 0.000 2.216 67 G HA2 -0.288 3.672 3.960 0.000 0.000 0.269 67 G HA3 -0.288 3.672 3.960 0.000 0.000 0.269 67 G C -0.219 174.719 174.900 0.064 0.000 0.981 67 G CA 0.299 45.458 45.100 0.098 0.000 0.658 67 G HN 0.430 nan 8.290 nan 0.000 0.539 68 Y N 0.365 120.667 120.300 0.003 0.000 2.457 68 Y HA 0.662 5.212 4.550 0.000 0.000 0.333 68 Y C 0.975 176.857 175.900 -0.030 0.000 1.119 68 Y CA -0.052 58.044 58.100 -0.005 0.000 1.143 68 Y CB 2.149 40.611 38.460 0.003 0.000 1.230 68 Y HN 0.400 nan 8.280 nan 0.000 0.469 69 T N -0.897 113.675 114.554 0.030 0.000 2.626 69 T HA 0.826 5.176 4.350 0.000 0.000 0.279 69 T C -1.352 173.232 174.700 -0.194 0.000 0.983 69 T CA -0.766 61.276 62.100 -0.097 0.000 1.059 69 T CB 1.502 70.233 68.868 -0.229 0.000 1.396 69 T HN 0.531 nan 8.240 nan 0.000 0.519 70 F N -0.819 118.947 119.950 -0.308 0.000 2.654 70 F HA 0.766 5.293 4.527 0.000 0.000 0.308 70 F C -0.777 174.900 175.800 -0.205 0.000 1.108 70 F CA -0.850 56.933 58.000 -0.362 0.000 0.957 70 F CB 1.357 40.259 39.000 -0.163 0.000 1.309 70 F HN 0.898 nan 8.300 nan 0.000 0.446 71 T N -0.488 114.117 114.554 0.085 0.000 2.863 71 T HA 0.787 5.137 4.350 0.000 0.000 0.285 71 T C -0.721 174.133 174.700 0.255 0.000 1.009 71 T CA -0.647 61.543 62.100 0.150 0.000 0.989 71 T CB 1.518 70.510 68.868 0.206 0.000 1.004 71 T HN 0.751 nan 8.240 nan 0.000 0.455 72 S N 1.700 117.544 115.700 0.240 0.000 2.681 72 S HA 0.770 5.240 4.470 0.000 0.000 0.299 72 S C -0.482 174.195 174.600 0.128 0.000 1.113 72 S CA -0.847 57.475 58.200 0.203 0.000 1.013 72 S CB 0.686 64.029 63.200 0.238 0.000 1.076 72 S HN 0.739 nan 8.310 nan 0.000 0.534 73 I N 1.271 121.899 120.570 0.097 0.000 2.569 73 I HA 0.318 4.488 4.170 0.000 0.000 0.290 73 I C -0.573 175.536 176.117 -0.014 0.000 1.088 73 I CA -0.278 61.051 61.300 0.047 0.000 1.047 73 I CB 2.476 40.506 38.000 0.049 0.000 1.237 73 I HN 0.476 nan 8.210 nan 0.000 0.421 74 T N 6.905 121.409 114.554 -0.083 0.000 2.859 74 T HA 0.745 5.095 4.350 0.000 0.000 0.281 74 T C -0.751 173.849 174.700 -0.167 0.000 1.005 74 T CA -0.474 61.464 62.100 -0.270 0.000 1.025 74 T CB 1.273 69.963 68.868 -0.297 0.000 0.977 74 T HN 0.431 nan 8.240 nan 0.000 0.458 75 L N 0.165 121.277 121.223 -0.185 0.000 2.528 75 L HA 0.643 4.983 4.340 0.000 0.000 0.267 75 L C -0.845 175.962 176.870 -0.105 0.000 0.961 75 L CA -0.890 53.907 54.840 -0.070 0.000 0.866 75 L CB 1.290 43.376 42.059 0.045 0.000 1.248 75 L HN 0.335 nan 8.230 nan 0.000 0.404 76 K N 4.522 124.864 120.400 -0.096 0.000 2.257 76 K HA 0.423 4.744 4.320 0.000 0.000 0.270 76 K C -2.317 174.201 176.600 -0.137 0.000 1.098 76 K CA -1.447 54.767 56.287 -0.122 0.000 0.943 76 K CB 0.636 33.082 32.500 -0.090 0.000 1.316 76 K HN 0.536 nan 8.250 nan 0.000 0.447 77 P HA 0.101 nan 4.420 nan 0.000 0.271 77 P C -2.363 174.774 177.300 -0.271 0.000 1.218 77 P CA -0.984 61.823 63.100 -0.490 0.000 0.780 77 P CB 0.227 31.169 31.700 -1.263 0.000 0.901 78 P HA 0.080 nan 4.420 nan 0.000 0.273 78 P C -0.107 177.151 177.300 -0.069 0.000 1.250 78 P CA -0.425 62.645 63.100 -0.050 0.000 0.793 78 P CB 0.659 32.375 31.700 0.027 0.000 1.011 79 K N 1.025 121.403 120.400 -0.036 0.000 2.550 79 K HA 0.029 4.350 4.320 0.000 0.000 0.280 79 K C -0.605 175.981 176.600 -0.024 0.000 0.987 79 K CA 0.308 56.577 56.287 -0.031 0.000 1.048 79 K CB -0.333 32.156 32.500 -0.017 0.000 0.879 79 K HN 0.347 nan 8.250 nan 0.000 0.491 80 I N 4.387 124.940 120.570 -0.029 0.000 2.362 80 I HA 0.100 4.270 4.170 0.000 0.000 0.289 80 I C 0.250 176.353 176.117 -0.025 0.000 0.994 80 I CA -0.804 60.490 61.300 -0.011 0.000 1.158 80 I CB 1.492 39.488 38.000 -0.007 0.000 1.315 80 I HN 0.750 nan 8.210 nan 0.000 0.451 81 D N 5.202 125.590 120.400 -0.020 0.000 2.354 81 D HA 0.024 4.664 4.640 0.000 0.000 0.238 81 D C 0.529 176.791 176.300 -0.063 0.000 1.250 81 D CA -0.101 53.881 54.000 -0.029 0.000 0.911 81 D CB 0.739 41.531 40.800 -0.013 0.000 1.163 81 D HN 0.268 nan 8.370 nan 0.000 0.456 82 R N 0.398 120.863 120.500 -0.058 0.000 2.458 82 R HA 0.081 4.422 4.340 0.000 0.000 0.303 82 R C 0.412 176.648 176.300 -0.107 0.000 1.013 82 R CA 0.382 56.432 56.100 -0.084 0.000 1.026 82 R CB -0.536 29.735 30.300 -0.048 0.000 0.948 82 R HN 0.677 nan 8.270 nan 0.000 0.417 83 G N 3.357 112.009 108.800 -0.246 0.000 2.350 83 G HA2 -0.294 3.666 3.960 0.000 0.000 0.298 83 G HA3 -0.294 3.666 3.960 0.000 0.000 0.298 83 G C -0.162 174.715 174.900 -0.038 0.000 1.037 83 G CA 0.805 45.743 45.100 -0.269 0.000 1.074 83 G HN 0.886 nan 8.290 nan 0.000 0.511 84 S N -1.161 114.488 115.700 -0.085 0.000 2.697 84 S HA 0.891 5.361 4.470 0.000 0.000 0.289 84 S C -0.180 174.570 174.600 0.250 0.000 1.149 84 S CA -0.338 57.951 58.200 0.149 0.000 0.850 84 S CB 2.149 65.395 63.200 0.077 0.000 1.151 84 S HN 1.561 nan 8.310 nan 0.000 0.491 85 Y N -0.414 119.996 120.300 0.182 0.000 2.780 85 Y HA 0.861 5.411 4.550 0.000 0.000 0.340 85 Y C -0.865 175.186 175.900 0.251 0.000 1.216 85 Y CA -1.461 56.786 58.100 0.245 0.000 1.245 85 Y CB 0.504 39.140 38.460 0.294 0.000 1.492 85 Y HN 0.947 nan 8.280 nan 0.000 0.660 86 Y N 0.037 120.399 120.300 0.104 0.000 2.465 86 Y HA 0.605 5.155 4.550 0.000 0.000 0.323 86 Y C -1.010 175.001 175.900 0.185 0.000 1.191 86 Y CA -0.845 57.229 58.100 -0.043 0.000 1.082 86 Y CB 1.572 40.055 38.460 0.039 0.000 1.334 86 Y HN 1.091 nan 8.280 nan 0.000 0.449 87 G N 4.214 112.594 108.800 -0.701 0.000 2.694 87 G HA2 0.689 4.649 3.960 0.000 0.000 0.290 87 G HA3 0.689 4.649 3.960 0.000 0.000 0.290 87 G C -2.155 172.422 174.900 -0.539 0.000 1.386 87 G CA -1.027 43.888 45.100 -0.308 0.000 0.872 87 G HN 0.433 nan 8.290 nan 0.000 0.475 88 K N 0.382 120.658 120.400 -0.207 0.000 2.584 88 K HA 0.181 4.501 4.320 0.000 0.000 0.260 88 K C -0.637 175.958 176.600 -0.007 0.000 0.949 88 K CA -0.583 55.625 56.287 -0.132 0.000 0.888 88 K CB 1.684 34.130 32.500 -0.090 0.000 1.330 88 K HN 0.731 nan 8.250 nan 0.000 0.432 89 R N 3.232 123.737 120.500 0.008 0.000 2.543 89 R HA 0.301 4.641 4.340 0.000 0.000 0.277 89 R C 0.257 176.595 176.300 0.064 0.000 1.074 89 R CA -0.497 55.631 56.100 0.048 0.000 1.076 89 R CB 0.401 30.725 30.300 0.040 0.000 0.993 89 R HN 0.389 nan 8.270 nan 0.000 0.459 90 L N 4.685 125.964 121.223 0.092 0.000 2.410 90 L HA 0.161 4.501 4.340 0.000 0.000 0.273 90 L C -0.502 176.410 176.870 0.070 0.000 1.152 90 L CA -0.239 54.650 54.840 0.081 0.000 0.855 90 L CB 0.107 42.217 42.059 0.084 0.000 1.129 90 L HN 0.379 nan 8.230 nan 0.000 0.463 91 L N 3.814 125.071 121.223 0.056 0.000 2.568 91 L HA 0.471 4.811 4.340 0.000 0.000 0.262 91 L C -0.391 176.505 176.870 0.045 0.000 0.980 91 L CA -0.327 54.541 54.840 0.047 0.000 0.882 91 L CB 0.524 42.606 42.059 0.038 0.000 1.198 91 L HN 0.366 nan 8.230 nan 0.000 0.425 92 L N 3.198 124.449 121.223 0.047 0.000 2.476 92 L HA 0.399 4.739 4.340 0.000 0.000 0.264 92 L C -1.527 175.365 176.870 0.036 0.000 1.224 92 L CA -1.353 53.515 54.840 0.048 0.000 0.821 92 L CB 0.445 42.532 42.059 0.047 0.000 1.101 92 L HN 0.445 nan 8.230 nan 0.000 0.488 93 P HA 0.040 nan 4.420 nan 0.000 0.272 93 P C -0.301 177.014 177.300 0.025 0.000 1.223 93 P CA -0.401 62.715 63.100 0.027 0.000 0.784 93 P CB 0.826 32.542 31.700 0.027 0.000 0.923 94 D N 1.239 121.652 120.400 0.022 0.000 2.192 94 D HA -0.190 4.450 4.640 0.000 0.000 0.189 94 D C 1.909 178.229 176.300 0.033 0.000 1.007 94 D CA 2.146 56.159 54.000 0.022 0.000 0.859 94 D CB -0.876 39.935 40.800 0.018 0.000 0.936 94 D HN 0.404 nan 8.370 nan 0.000 0.447 95 S N -0.367 115.353 115.700 0.034 0.000 2.444 95 S HA -0.169 4.301 4.470 0.000 0.000 0.244 95 S C 2.159 176.796 174.600 0.062 0.000 1.025 95 S CA 1.380 59.608 58.200 0.047 0.000 0.995 95 S CB -0.331 62.883 63.200 0.023 0.000 0.781 95 S HN 0.224 nan 8.310 nan 0.000 0.496 96 V N 1.447 121.380 119.914 0.033 0.000 2.627 96 V HA -0.027 4.093 4.120 0.000 0.000 0.239 96 V C 2.778 178.888 176.094 0.026 0.000 1.077 96 V CA 1.278 63.574 62.300 -0.008 0.000 1.103 96 V CB -1.656 30.133 31.823 -0.058 0.000 0.802 96 V HN 0.654 nan 8.190 nan 0.000 0.482 97 T N -0.707 113.858 114.554 0.018 0.000 2.918 97 T HA -0.302 4.048 4.350 0.000 0.000 0.271 97 T C 1.601 176.313 174.700 0.020 0.000 1.104 97 T CA 2.148 64.257 62.100 0.014 0.000 1.114 97 T CB -0.365 68.512 68.868 0.014 0.000 0.855 97 T HN 0.538 nan 8.240 nan 0.000 0.518 98 E N 0.356 120.586 120.200 0.049 0.000 2.051 98 E HA -0.078 4.272 4.350 0.000 0.000 0.192 98 E C 0.178 176.736 176.600 -0.070 0.000 0.991 98 E CA 0.883 57.281 56.400 -0.003 0.000 0.799 98 E CB -0.236 29.492 29.700 0.047 0.000 0.748 98 E HN 0.755 nan 8.360 nan 0.000 0.449 99 Y N 1.375 121.630 120.300 -0.076 0.000 2.930 99 Y HA 0.087 4.637 4.550 0.000 0.000 0.386 99 Y C 0.477 176.320 175.900 -0.094 0.000 1.185 99 Y CA 0.020 58.068 58.100 -0.086 0.000 1.922 99 Y CB -0.413 37.980 38.460 -0.110 0.000 2.006 99 Y HN 0.213 nan 8.280 nan 0.000 0.431 100 D N -1.081 119.323 120.400 0.008 0.000 2.310 100 D HA -0.177 4.463 4.640 0.000 0.000 0.212 100 D C 1.499 177.800 176.300 0.002 0.000 0.965 100 D CA 0.936 54.935 54.000 -0.001 0.000 0.879 100 D CB 0.241 41.036 40.800 -0.008 0.000 0.921 100 D HN -0.026 nan 8.370 nan 0.000 0.510 101 K N -0.307 120.094 120.400 0.001 0.000 2.551 101 K HA 0.147 4.467 4.320 0.000 0.000 0.192 101 K C -0.264 176.345 176.600 0.015 0.000 1.027 101 K CA 0.111 56.401 56.287 0.005 0.000 1.059 101 K CB -0.103 32.395 32.500 -0.004 0.000 0.831 101 K HN 0.033 nan 8.250 nan 0.000 0.508 102 K N 0.437 120.843 120.400 0.011 0.000 2.234 102 K HA 0.253 4.573 4.320 0.000 0.000 0.282 102 K C -0.565 176.043 176.600 0.015 0.000 1.039 102 K CA -0.185 56.097 56.287 -0.009 0.000 0.928 102 K CB 0.687 33.152 32.500 -0.059 0.000 1.039 102 K HN 0.005 nan 8.250 nan 0.000 0.470 103 L N 3.438 124.682 121.223 0.035 0.000 2.455 103 L HA 0.093 4.433 4.340 0.000 0.000 0.272 103 L C -0.182 176.816 176.870 0.214 0.000 1.174 103 L CA -0.389 54.522 54.840 0.117 0.000 0.869 103 L CB 0.534 42.698 42.059 0.174 0.000 1.130 103 L HN 0.280 nan 8.230 nan 0.000 0.474 104 V N 3.430 123.453 119.914 0.182 0.000 2.383 104 V HA 0.095 4.215 4.120 0.000 0.000 0.275 104 V C 0.950 177.130 176.094 0.143 0.000 1.036 104 V CA 0.400 62.812 62.300 0.187 0.000 0.889 104 V CB 1.666 33.523 31.823 0.056 0.000 0.985 104 V HN 1.038 nan 8.190 nan 0.000 0.459 105 S N 6.450 122.239 115.700 0.148 0.000 2.412 105 S HA 0.268 4.738 4.470 0.000 0.000 0.223 105 S C 0.784 175.320 174.600 -0.106 0.000 1.048 105 S CA -0.131 58.031 58.200 -0.064 0.000 0.954 105 S CB 0.301 63.261 63.200 -0.400 0.000 0.840 105 S HN 0.688 nan 8.310 nan 0.000 0.503 106 R N -0.049 120.396 120.500 -0.091 0.000 2.831 106 R HA 0.704 5.044 4.340 0.000 0.000 0.266 106 R C -1.912 174.331 176.300 -0.095 0.000 1.051 106 R CA -0.920 55.120 56.100 -0.100 0.000 0.943 106 R CB 1.498 31.755 30.300 -0.072 0.000 1.228 106 R HN 0.338 nan 8.270 nan 0.000 0.467 107 L N -1.366 119.802 121.223 -0.091 0.000 2.534 107 L HA 0.393 4.733 4.340 0.000 0.000 0.259 107 L C -0.638 176.224 176.870 -0.013 0.000 1.108 107 L CA -0.533 54.262 54.840 -0.074 0.000 0.905 107 L CB 1.679 43.643 42.059 -0.158 0.000 1.138 107 L HN 0.574 nan 8.230 nan 0.000 0.475 108 Q N 2.670 122.450 119.800 -0.032 0.000 2.364 108 Q HA 0.385 4.725 4.340 0.000 0.000 0.267 108 Q C -0.819 175.171 176.000 -0.015 0.000 0.999 108 Q CA -0.146 55.639 55.803 -0.031 0.000 0.886 108 Q CB 0.919 29.599 28.738 -0.096 0.000 1.243 108 Q HN 0.695 nan 8.270 nan 0.000 0.415 109 I N 3.965 124.537 120.570 0.003 0.000 2.648 109 I HA 0.493 4.663 4.170 0.000 0.000 0.304 109 I C -0.350 175.746 176.117 -0.035 0.000 1.009 109 I CA -0.537 60.771 61.300 0.014 0.000 1.114 109 I CB 1.633 39.664 38.000 0.052 0.000 1.293 109 I HN 0.817 nan 8.210 nan 0.000 0.449 110 R N 3.509 123.978 120.500 -0.051 0.000 2.508 110 R HA 0.617 4.957 4.340 0.000 0.000 0.283 110 R C -2.216 173.978 176.300 -0.176 0.000 1.120 110 R CA -0.676 55.338 56.100 -0.144 0.000 0.958 110 R CB 0.977 31.148 30.300 -0.215 0.000 1.215 110 R HN 0.204 nan 8.270 nan 0.000 0.427 111 V N 3.532 123.270 119.914 -0.294 0.000 2.364 111 V HA 0.299 4.419 4.120 0.000 0.000 0.272 111 V C -0.221 175.470 176.094 -0.671 0.000 1.036 111 V CA -0.608 61.434 62.300 -0.429 0.000 0.880 111 V CB 1.160 32.668 31.823 -0.526 0.000 0.991 111 V HN 0.748 nan 8.190 nan 0.000 0.460 112 N N 6.874 125.264 118.700 -0.516 0.000 2.392 112 N HA 0.477 5.217 4.740 0.000 0.000 0.283 112 N C -2.821 172.464 175.510 -0.375 0.000 1.003 112 N CA -1.169 51.559 53.050 -0.538 0.000 0.892 112 N CB 2.972 41.241 38.487 -0.363 0.000 1.193 112 N HN 0.383 nan 8.380 nan 0.000 0.487 113 P HA 0.363 nan 4.420 nan 0.000 0.287 113 P C -0.516 176.805 177.300 0.034 0.000 1.270 113 P CA -0.461 62.533 63.100 -0.176 0.000 0.844 113 P CB 1.735 33.445 31.700 0.016 0.000 1.068 114 L N 3.442 124.689 121.223 0.040 0.000 2.344 114 L HA 0.290 4.630 4.340 0.000 0.000 0.272 114 L C -1.146 175.805 176.870 0.136 0.000 1.035 114 L CA -2.277 52.611 54.840 0.080 0.000 0.807 114 L CB 1.173 43.260 42.059 0.047 0.000 1.237 114 L HN 0.188 nan 8.230 nan 0.000 0.442 115 P HA -0.278 nan 4.420 nan 0.000 0.224 115 P C 0.730 178.093 177.300 0.105 0.000 1.153 115 P CA 1.885 65.050 63.100 0.108 0.000 0.947 115 P CB 0.042 31.784 31.700 0.071 0.000 0.790 116 K N -2.021 118.426 120.400 0.079 0.000 2.616 116 K HA -0.035 4.285 4.320 0.000 0.000 0.192 116 K C 0.616 177.255 176.600 0.066 0.000 1.031 116 K CA -0.060 56.253 56.287 0.044 0.000 1.004 116 K CB -0.825 31.689 32.500 0.022 0.000 0.810 116 K HN 0.117 nan 8.250 nan 0.000 0.497 117 F N 4.237 124.168 119.950 -0.033 0.000 2.602 117 F HA -0.085 4.442 4.527 0.000 0.000 0.367 117 F C 0.603 176.297 175.800 -0.177 0.000 1.126 117 F CA -0.077 57.907 58.000 -0.027 0.000 1.321 117 F CB 0.682 39.738 39.000 0.093 0.000 1.094 117 F HN 0.263 nan 8.300 nan 0.000 0.594 118 D N 0.504 120.412 120.400 -0.820 0.000 2.475 118 D HA 0.075 4.715 4.640 0.000 0.000 0.306 118 D C -0.112 175.765 176.300 -0.706 0.000 1.304 118 D CA -0.004 53.420 54.000 -0.960 0.000 0.862 118 D CB -0.558 39.869 40.800 -0.622 0.000 1.306 118 D HN 0.312 nan 8.370 nan 0.000 0.494 119 S N -0.070 115.168 115.700 -0.771 0.000 2.690 119 S HA 0.768 5.238 4.470 0.000 0.000 0.285 119 S C 0.128 174.615 174.600 -0.189 0.000 1.135 119 S CA -0.276 57.744 58.200 -0.300 0.000 1.020 119 S CB 1.441 64.602 63.200 -0.065 0.000 1.159 119 S HN 0.397 nan 8.310 nan 0.000 0.534 120 T N -1.131 113.484 114.554 0.102 0.000 2.893 120 T HA 0.723 5.073 4.350 0.000 0.000 0.293 120 T C -0.687 174.217 174.700 0.341 0.000 1.027 120 T CA -0.775 61.493 62.100 0.280 0.000 0.988 120 T CB 0.937 69.941 68.868 0.225 0.000 1.043 120 T HN 0.826 nan 8.240 nan 0.000 0.461 121 V N -0.118 120.062 119.914 0.444 0.000 3.040 121 V HA 0.918 5.038 4.120 0.000 0.000 0.312 121 V C -1.904 174.499 176.094 0.515 0.000 1.115 121 V CA -1.275 61.272 62.300 0.411 0.000 0.998 121 V CB 1.862 33.875 31.823 0.317 0.000 1.042 121 V HN 0.961 nan 8.190 nan 0.000 0.433 122 W N 2.708 124.057 121.300 0.082 0.000 2.475 122 W HA 0.793 5.453 4.660 0.000 0.000 0.320 122 W C -0.346 176.241 176.519 0.113 0.000 1.022 122 W CA -0.697 56.614 57.345 -0.057 0.000 1.240 122 W CB 1.756 30.909 29.460 -0.511 0.000 1.328 122 W HN 0.791 nan 8.180 nan 0.000 0.439 123 V N 3.027 123.172 119.914 0.385 0.000 2.914 123 V HA 0.973 5.093 4.120 0.000 0.000 0.314 123 V C -0.561 175.768 176.094 0.392 0.000 1.084 123 V CA -0.356 62.204 62.300 0.434 0.000 0.963 123 V CB 2.111 34.100 31.823 0.277 0.000 1.025 123 V HN 0.480 nan 8.190 nan 0.000 0.432 124 T N 2.863 117.621 114.554 0.340 0.000 2.739 124 T HA 0.735 5.085 4.350 0.000 0.000 0.303 124 T C -0.815 173.981 174.700 0.161 0.000 1.389 124 T CA -0.183 62.030 62.100 0.188 0.000 1.001 124 T CB 1.497 70.418 68.868 0.089 0.000 1.436 124 T HN 1.727 nan 8.240 nan 0.000 0.500 125 V N -0.642 119.361 119.914 0.149 0.000 2.841 125 V HA 1.014 5.134 4.120 0.000 0.000 0.310 125 V C -0.992 175.304 176.094 0.336 0.000 1.090 125 V CA -1.258 61.188 62.300 0.243 0.000 0.930 125 V CB 1.725 33.726 31.823 0.296 0.000 1.014 125 V HN 1.259 nan 8.190 nan 0.000 0.425 126 R N 1.112 121.830 120.500 0.363 0.000 2.728 126 R HA 0.590 4.930 4.340 0.000 0.000 0.274 126 R C -1.266 175.137 176.300 0.172 0.000 1.032 126 R CA -1.113 55.220 56.100 0.388 0.000 0.866 126 R CB 1.642 32.035 30.300 0.154 0.000 1.263 126 R HN 0.633 nan 8.270 nan 0.000 0.475 127 K N 0.892 121.192 120.400 -0.167 0.000 2.412 127 K HA 0.266 4.586 4.320 0.000 0.000 0.281 127 K C -1.074 175.389 176.600 -0.229 0.000 1.027 127 K CA -0.106 55.825 56.287 -0.594 0.000 0.989 127 K CB 1.013 33.114 32.500 -0.665 0.000 0.935 127 K HN 0.402 nan 8.250 nan 0.000 0.475 128 V N 8.338 128.145 119.914 -0.177 0.000 2.380 128 V HA 0.224 4.344 4.120 0.000 0.000 0.272 128 V C -2.207 173.838 176.094 -0.083 0.000 1.011 128 V CA -1.621 60.622 62.300 -0.094 0.000 0.826 128 V CB 1.371 33.167 31.823 -0.044 0.000 1.040 128 V HN 0.877 nan 8.190 nan 0.000 0.441 129 P HA 0.031 nan 4.420 nan 0.000 0.257 129 P C 0.331 177.607 177.300 -0.040 0.000 1.227 129 P CA 0.341 63.402 63.100 -0.065 0.000 0.981 129 P CB 0.548 32.210 31.700 -0.063 0.000 1.044 130 A N 4.020 126.821 122.820 -0.031 0.000 2.538 130 A HA -0.096 4.224 4.320 0.000 0.000 0.280 130 A C 1.626 179.201 177.584 -0.014 0.000 0.987 130 A CA 1.151 53.178 52.037 -0.017 0.000 0.992 130 A CB -1.239 17.754 19.000 -0.012 0.000 0.841 130 A HN 0.655 nan 8.150 nan 0.000 0.478 131 S N 0.907 116.602 115.700 -0.008 0.000 2.879 131 S HA -0.278 4.192 4.470 0.000 0.000 0.280 131 S C 1.667 176.261 174.600 -0.011 0.000 1.317 131 S CA 1.942 60.138 58.200 -0.006 0.000 1.310 131 S CB -1.307 61.892 63.200 -0.001 0.000 1.616 131 S HN 1.926 nan 8.310 nan 0.000 0.717 132 S N 0.940 116.630 115.700 -0.018 0.000 2.603 132 S HA 0.067 4.537 4.470 0.000 0.000 0.229 132 S C 0.008 174.593 174.600 -0.025 0.000 0.972 132 S CA 0.771 58.958 58.200 -0.021 0.000 0.935 132 S CB -0.342 62.843 63.200 -0.025 0.000 0.769 132 S HN 0.820 nan 8.310 nan 0.000 0.536 133 D N 0.063 120.448 120.400 -0.025 0.000 2.575 133 D HA 0.344 4.984 4.640 0.000 0.000 0.236 133 D C -0.600 175.687 176.300 -0.021 0.000 1.075 133 D CA -0.723 53.258 54.000 -0.031 0.000 0.860 133 D CB 0.721 41.497 40.800 -0.041 0.000 1.475 133 D HN 0.119 nan 8.370 nan 0.000 0.474 134 L N 0.635 121.840 121.223 -0.029 0.000 2.397 134 L HA 0.340 4.680 4.340 0.000 0.000 0.271 134 L C -0.204 176.652 176.870 -0.022 0.000 1.148 134 L CA -0.185 54.643 54.840 -0.020 0.000 0.825 134 L CB 1.050 43.091 42.059 -0.030 0.000 1.117 134 L HN 0.488 nan 8.230 nan 0.000 0.456 135 S N 4.069 119.779 115.700 0.018 0.000 2.457 135 S HA 0.267 4.737 4.470 0.000 0.000 0.237 135 S C 0.111 174.788 174.600 0.130 0.000 1.213 135 S CA -0.454 57.786 58.200 0.067 0.000 1.218 135 S CB -0.015 63.272 63.200 0.146 0.000 0.922 135 S HN 0.565 nan 8.310 nan 0.000 0.488 136 V N -1.794 118.128 119.914 0.013 0.000 5.838 136 V HA 0.748 4.868 4.120 0.000 0.000 0.296 136 V C 1.627 177.678 176.094 -0.072 0.000 1.592 136 V CA -0.141 62.194 62.300 0.059 0.000 0.723 136 V CB -0.147 31.720 31.823 0.073 0.000 1.408 136 V HN 0.100 nan 8.190 nan 0.000 0.418 137 A N 0.021 122.831 122.820 -0.016 0.000 2.093 137 A HA -0.088 4.232 4.320 0.000 0.000 0.222 137 A C 2.267 179.790 177.584 -0.102 0.000 1.162 137 A CA 3.086 55.095 52.037 -0.047 0.000 0.655 137 A CB -1.399 17.589 19.000 -0.020 0.000 0.805 137 A HN 1.676 nan 8.150 nan 0.000 0.461 138 A N -0.113 122.641 122.820 -0.109 0.000 1.927 138 A HA -0.172 4.148 4.320 0.000 0.000 0.220 138 A C 1.942 179.406 177.584 -0.200 0.000 1.185 138 A CA 1.882 53.843 52.037 -0.126 0.000 0.639 138 A CB -0.568 18.365 19.000 -0.112 0.000 0.820 138 A HN 0.461 nan 8.150 nan 0.000 0.451 139 I N 0.006 120.400 120.570 -0.294 0.000 2.091 139 I HA -0.255 3.915 4.170 0.000 0.000 0.239 139 I C 2.769 178.654 176.117 -0.386 0.000 1.061 139 I CA 2.060 63.102 61.300 -0.430 0.000 1.317 139 I CB -0.691 36.846 38.000 -0.771 0.000 1.031 139 I HN 0.236 nan 8.210 nan 0.000 0.401 140 S N 0.164 115.765 115.700 -0.165 0.000 2.374 140 S HA -0.257 4.213 4.470 0.000 0.000 0.227 140 S C 2.181 176.794 174.600 0.020 0.000 1.037 140 S CA 1.393 59.624 58.200 0.053 0.000 1.024 140 S CB -0.630 62.492 63.200 -0.130 0.000 0.861 140 S HN 0.575 nan 8.310 nan 0.000 0.456 141 A N 0.996 123.755 122.820 -0.100 0.000 2.070 141 A HA -0.041 4.279 4.320 0.000 0.000 0.220 141 A C 1.995 179.499 177.584 -0.134 0.000 1.159 141 A CA 1.268 53.258 52.037 -0.078 0.000 0.656 141 A CB -0.627 18.325 19.000 -0.080 0.000 0.800 141 A HN 0.538 nan 8.150 nan 0.000 0.453 142 M N -1.594 117.816 119.600 -0.317 0.000 2.446 142 M HA -0.052 4.428 4.480 0.000 0.000 0.263 142 M C 1.312 177.415 176.300 -0.329 0.000 1.066 142 M CA 1.184 56.264 55.300 -0.365 0.000 1.087 142 M CB -0.391 31.917 32.600 -0.486 0.000 1.406 142 M HN 0.524 nan 8.290 nan 0.000 0.459 143 F N -0.509 119.458 119.950 0.028 0.000 2.512 143 F HA 0.058 4.585 4.527 0.000 0.000 0.296 143 F C 2.393 178.251 175.800 0.097 0.000 1.110 143 F CA 0.640 58.709 58.000 0.116 0.000 1.446 143 F CB -0.318 38.842 39.000 0.268 0.000 1.092 143 F HN 0.097 nan 8.300 nan 0.000 0.554 144 A N 0.296 123.222 122.820 0.178 0.000 2.014 144 A HA -0.036 4.284 4.320 0.000 0.000 0.210 144 A C 1.612 179.225 177.584 0.049 0.000 1.188 144 A CA 0.828 52.934 52.037 0.115 0.000 0.731 144 A CB -0.548 18.503 19.000 0.086 0.000 0.858 144 A HN 0.342 nan 8.150 nan 0.000 0.464 145 D N -0.198 120.208 120.400 0.010 0.000 2.351 145 D HA 0.098 4.738 4.640 0.000 0.000 0.216 145 D C 1.226 177.523 176.300 -0.006 0.000 0.968 145 D CA 0.850 54.845 54.000 -0.009 0.000 0.899 145 D CB -1.084 39.695 40.800 -0.035 0.000 0.907 145 D HN 0.756 nan 8.370 nan 0.000 0.514 146 G N -0.086 108.715 108.800 0.002 0.000 2.366 146 G HA2 -0.164 3.796 3.960 0.000 0.000 0.299 146 G HA3 -0.164 3.796 3.960 0.000 0.000 0.299 146 G C 0.897 175.781 174.900 -0.027 0.000 1.020 146 G CA 0.618 45.715 45.100 -0.006 0.000 1.026 146 G HN 0.796 nan 8.290 nan 0.000 0.512 147 A N -0.965 121.828 122.820 -0.045 0.000 2.063 147 A HA 0.665 4.985 4.320 0.000 0.000 0.211 147 A C 1.481 179.016 177.584 -0.083 0.000 1.177 147 A CA 1.684 53.696 52.037 -0.043 0.000 0.759 147 A CB 0.285 19.262 19.000 -0.038 0.000 0.857 147 A HN 1.933 nan 8.150 nan 0.000 0.468 148 S N -1.023 114.586 115.700 -0.151 0.000 2.564 148 S HA 0.640 5.111 4.470 0.000 0.000 0.274 148 S C -3.409 171.035 174.600 -0.260 0.000 1.124 148 S CA -1.583 56.413 58.200 -0.340 0.000 0.869 148 S CB 1.245 64.289 63.200 -0.260 0.000 1.105 148 S HN -0.055 nan 8.310 nan 0.000 0.472 149 P HA 0.277 nan 4.420 nan 0.000 0.265 149 P C -1.088 176.180 177.300 -0.054 0.000 1.193 149 P CA -0.237 62.760 63.100 -0.171 0.000 0.765 149 P CB 0.424 32.008 31.700 -0.194 0.000 0.823 150 V N 4.995 124.910 119.914 0.002 0.000 2.513 150 V HA 0.373 4.493 4.120 0.000 0.000 0.299 150 V C -0.194 175.904 176.094 0.007 0.000 1.035 150 V CA -0.685 61.664 62.300 0.082 0.000 0.889 150 V CB 1.930 33.835 31.823 0.137 0.000 0.988 150 V HN 0.427 nan 8.190 nan 0.000 0.440 151 L N 5.988 127.233 121.223 0.037 0.000 2.346 151 L HA 0.688 5.028 4.340 0.000 0.000 0.276 151 L C -0.813 176.026 176.870 -0.052 0.000 1.006 151 L CA -0.365 54.479 54.840 0.006 0.000 0.817 151 L CB 2.152 44.252 42.059 0.068 0.000 1.272 151 L HN 0.446 nan 8.230 nan 0.000 0.421 152 V N 6.066 125.909 119.914 -0.119 0.000 2.289 152 V HA 0.202 4.322 4.120 0.000 0.000 0.272 152 V C -0.762 175.335 176.094 0.005 0.000 1.026 152 V CA -0.637 61.536 62.300 -0.211 0.000 0.807 152 V CB 0.849 32.360 31.823 -0.519 0.000 1.044 152 V HN 0.604 nan 8.190 nan 0.000 0.443 153 Y N 3.626 123.952 120.300 0.043 0.000 2.486 153 Y HA 0.421 4.971 4.550 0.000 0.000 0.348 153 Y C 0.480 176.536 175.900 0.259 0.000 1.000 153 Y CA 0.282 58.461 58.100 0.132 0.000 1.253 153 Y CB 0.886 39.409 38.460 0.105 0.000 1.140 153 Y HN 0.632 nan 8.280 nan 0.000 0.526 154 Q N 5.198 124.960 119.800 -0.064 0.000 2.331 154 Q HA 0.204 4.544 4.340 0.000 0.000 0.267 154 Q C -1.456 174.543 176.000 -0.001 0.000 1.006 154 Q CA -1.113 54.714 55.803 0.041 0.000 0.818 154 Q CB 1.005 29.723 28.738 -0.033 0.000 1.276 154 Q HN 0.710 nan 8.270 nan 0.000 0.450 155 Y N 3.068 123.342 120.300 -0.042 0.000 2.620 155 Y HA 0.369 4.919 4.550 0.000 0.000 0.330 155 Y C -1.107 174.747 175.900 -0.076 0.000 1.186 155 Y CA -0.176 57.865 58.100 -0.098 0.000 1.467 155 Y CB 0.441 38.657 38.460 -0.408 0.000 1.262 155 Y HN 0.602 nan 8.280 nan 0.000 0.550 156 A N 5.318 127.562 122.820 -0.959 0.000 2.350 156 A HA 0.701 5.021 4.320 0.000 0.000 0.324 156 A C 0.846 177.872 177.584 -0.930 0.000 1.118 156 A CA -0.364 51.171 52.037 -0.838 0.000 0.783 156 A CB 0.968 19.749 19.000 -0.365 0.000 1.236 156 A HN 1.244 nan 8.150 nan 0.000 0.457 157 A N 1.180 123.656 122.820 -0.572 0.000 1.940 157 A HA -0.052 4.269 4.320 0.000 0.000 0.219 157 A C 1.898 179.418 177.584 -0.106 0.000 1.176 157 A CA 2.314 54.208 52.037 -0.238 0.000 0.631 157 A CB -0.638 18.290 19.000 -0.120 0.000 0.814 157 A HN 1.712 nan 8.150 nan 0.000 0.446 158 S N -1.702 113.925 115.700 -0.121 0.000 2.622 158 S HA 0.510 4.980 4.470 0.000 0.000 0.236 158 S C 0.596 175.169 174.600 -0.046 0.000 0.956 158 S CA 0.432 58.595 58.200 -0.061 0.000 0.971 158 S CB -0.547 62.617 63.200 -0.060 0.000 0.782 158 S HN 1.806 nan 8.310 nan 0.000 0.468 159 G N 0.341 109.118 108.800 -0.038 0.000 2.359 159 G HA2 0.270 4.230 3.960 0.000 0.000 0.314 159 G HA3 0.270 4.230 3.960 0.000 0.000 0.314 159 G C -0.987 173.926 174.900 0.022 0.000 1.364 159 G CA -0.413 44.686 45.100 -0.002 0.000 0.978 159 G HN 1.066 nan 8.290 nan 0.000 0.615 160 V N -0.182 119.770 119.914 0.063 0.000 2.607 160 V HA 0.730 4.850 4.120 0.000 0.000 0.289 160 V C 0.814 176.967 176.094 0.098 0.000 1.053 160 V CA 0.099 62.501 62.300 0.169 0.000 0.996 160 V CB 1.426 33.418 31.823 0.282 0.000 0.995 160 V HN 1.145 nan 8.190 nan 0.000 0.476 161 Q N 4.343 124.185 119.800 0.071 0.000 2.263 161 Q HA 0.267 4.607 4.340 0.000 0.000 0.289 161 Q C 1.001 177.134 176.000 0.221 0.000 1.061 161 Q CA 0.560 56.340 55.803 -0.037 0.000 0.927 161 Q CB 1.198 29.633 28.738 -0.505 0.000 1.154 161 Q HN 1.085 nan 8.270 nan 0.000 0.378 162 A N 4.420 127.325 122.820 0.141 0.000 2.169 162 A HA -0.040 4.280 4.320 0.000 0.000 0.212 162 A C 0.734 178.491 177.584 0.289 0.000 1.153 162 A CA 0.263 52.440 52.037 0.233 0.000 0.756 162 A CB 0.003 19.063 19.000 0.101 0.000 0.813 162 A HN 0.768 nan 8.150 nan 0.000 0.471 163 N N 1.951 120.772 118.700 0.202 0.000 2.602 163 N HA 0.050 4.790 4.740 0.000 0.000 0.238 163 N C -0.523 175.150 175.510 0.272 0.000 1.084 163 N CA -0.063 53.085 53.050 0.165 0.000 0.952 163 N CB 0.069 38.598 38.487 0.070 0.000 1.244 163 N HN 0.467 nan 8.380 nan 0.000 0.512 164 N N 1.875 120.713 118.700 0.231 0.000 2.451 164 N HA 0.171 4.912 4.740 0.000 0.000 0.271 164 N C -0.747 174.730 175.510 -0.055 0.000 1.410 164 N CA -0.292 52.838 53.050 0.133 0.000 0.884 164 N CB 0.308 38.745 38.487 -0.085 0.000 1.332 164 N HN 0.282 nan 8.380 nan 0.000 0.498 165 K N 0.389 120.782 120.400 -0.011 0.000 2.512 165 K HA 0.584 4.904 4.320 0.000 0.000 0.263 165 K C -1.951 174.640 176.600 -0.014 0.000 0.966 165 K CA -0.886 55.372 56.287 -0.048 0.000 0.851 165 K CB 2.253 34.713 32.500 -0.066 0.000 1.395 165 K HN 0.150 nan 8.250 nan 0.000 0.440 166 L N 4.113 125.327 121.223 -0.014 0.000 2.528 166 L HA 0.449 4.789 4.340 0.000 0.000 0.267 166 L C -1.903 174.976 176.870 0.014 0.000 0.961 166 L CA -0.696 54.147 54.840 0.005 0.000 0.866 166 L CB 1.163 43.235 42.059 0.021 0.000 1.248 166 L HN 0.590 nan 8.230 nan 0.000 0.404 167 L N 5.632 126.865 121.223 0.017 0.000 2.272 167 L HA 0.315 4.655 4.340 0.000 0.000 0.284 167 L C -1.170 175.767 176.870 0.112 0.000 1.045 167 L CA -0.580 54.281 54.840 0.034 0.000 0.842 167 L CB 1.028 43.089 42.059 0.003 0.000 1.224 167 L HN 0.596 nan 8.230 nan 0.000 0.430 168 Y N 4.662 124.945 120.300 -0.029 0.000 2.535 168 Y HA 0.125 4.676 4.550 0.000 0.000 0.349 168 Y C 0.152 176.032 175.900 -0.033 0.000 0.992 168 Y CA -1.317 56.772 58.100 -0.019 0.000 1.248 168 Y CB 0.286 38.742 38.460 -0.007 0.000 1.124 168 Y HN 0.489 nan 8.280 nan 0.000 0.520 169 D N 6.269 126.832 120.400 0.272 0.000 2.371 169 D HA 0.071 4.711 4.640 0.000 0.000 0.256 169 D C 0.383 176.650 176.300 -0.055 0.000 1.193 169 D CA 0.120 54.151 54.000 0.051 0.000 0.881 169 D CB 0.904 41.732 40.800 0.046 0.000 1.143 169 D HN 0.767 nan 8.370 nan 0.000 0.473 170 L N 3.274 124.386 121.223 -0.185 0.000 2.693 170 L HA -0.028 4.312 4.340 0.000 0.000 0.235 170 L C 2.454 179.279 176.870 -0.076 0.000 1.127 170 L CA -0.150 54.574 54.840 -0.194 0.000 0.914 170 L CB -0.190 41.702 42.059 -0.278 0.000 1.193 170 L HN 0.414 nan 8.230 nan 0.000 0.502 171 S N 2.134 117.795 115.700 -0.064 0.000 2.426 171 S HA -0.363 4.107 4.470 0.000 0.000 0.259 171 S C 1.700 176.292 174.600 -0.013 0.000 1.096 171 S CA 1.758 59.930 58.200 -0.047 0.000 1.219 171 S CB -0.538 62.620 63.200 -0.069 0.000 1.124 171 S HN 0.411 nan 8.310 nan 0.000 0.436 172 A N -0.006 122.814 122.820 -0.001 0.000 2.412 172 A HA 0.631 4.951 4.320 0.000 0.000 0.253 172 A C 1.474 179.071 177.584 0.022 0.000 1.334 172 A CA -0.101 51.944 52.037 0.013 0.000 0.929 172 A CB -0.645 18.363 19.000 0.014 0.000 0.983 172 A HN 0.654 nan 8.150 nan 0.000 0.508 173 M N -1.133 118.481 119.600 0.023 0.000 2.306 173 M HA 0.240 4.720 4.480 0.000 0.000 0.292 173 M C -0.126 176.196 176.300 0.036 0.000 1.018 173 M CA -0.156 55.163 55.300 0.033 0.000 1.007 173 M CB 0.457 33.082 32.600 0.042 0.000 1.510 173 M HN 0.358 nan 8.290 nan 0.000 0.537 174 R N 1.131 121.652 120.500 0.035 0.000 2.190 174 R HA -0.128 4.212 4.340 0.000 0.000 0.331 174 R C -0.927 175.403 176.300 0.049 0.000 1.136 174 R CA 0.458 56.585 56.100 0.044 0.000 1.036 174 R CB -1.189 29.135 30.300 0.041 0.000 2.930 174 R HN 0.444 nan 8.270 nan 0.000 0.501 175 A N 2.295 125.147 122.820 0.053 0.000 2.479 175 A HA 0.770 5.090 4.320 0.000 0.000 0.296 175 A C -0.870 176.750 177.584 0.060 0.000 1.121 175 A CA -0.439 51.636 52.037 0.064 0.000 0.743 175 A CB 1.633 20.671 19.000 0.064 0.000 1.323 175 A HN 0.622 nan 8.150 nan 0.000 0.415 176 D N -1.132 119.304 120.400 0.060 0.000 2.579 176 D HA 0.433 5.073 4.640 0.000 0.000 0.257 176 D C 0.602 176.927 176.300 0.041 0.000 1.176 176 D CA -0.702 53.327 54.000 0.048 0.000 0.914 176 D CB 0.288 41.109 40.800 0.036 0.000 1.431 176 D HN 0.252 nan 8.370 nan 0.000 0.454 177 I N 0.366 120.948 120.570 0.019 0.000 2.300 177 I HA -0.232 3.938 4.170 0.000 0.000 0.252 177 I C 2.310 178.441 176.117 0.024 0.000 1.119 177 I CA 1.909 63.211 61.300 0.004 0.000 1.384 177 I CB -0.693 37.275 38.000 -0.054 0.000 1.062 177 I HN 0.690 nan 8.210 nan 0.000 0.426 178 G N 1.044 109.859 108.800 0.026 0.000 2.491 178 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 178 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 178 G C 1.263 176.197 174.900 0.056 0.000 1.180 178 G CA 1.208 46.327 45.100 0.031 0.000 0.774 178 G HN 0.402 nan 8.290 nan 0.000 0.562 179 D N 0.707 121.156 120.400 0.082 0.000 2.178 179 D HA -0.121 4.519 4.640 0.000 0.000 0.201 179 D C 2.628 179.062 176.300 0.225 0.000 0.980 179 D CA 0.940 55.024 54.000 0.140 0.000 0.842 179 D CB -0.193 40.726 40.800 0.197 0.000 0.948 179 D HN 0.200 nan 8.370 nan 0.000 0.472 180 M N 0.769 120.477 119.600 0.180 0.000 2.192 180 M HA -0.202 4.279 4.480 0.000 0.000 0.256 180 M C 2.047 178.475 176.300 0.213 0.000 1.076 180 M CA 1.041 56.458 55.300 0.194 0.000 1.075 180 M CB -1.246 31.391 32.600 0.062 0.000 1.368 180 M HN 0.046 nan 8.290 nan 0.000 0.406 181 R N 1.100 121.680 120.500 0.132 0.000 2.117 181 R HA -0.166 4.174 4.340 0.000 0.000 0.243 181 R C 1.978 178.331 176.300 0.088 0.000 1.143 181 R CA 1.506 57.659 56.100 0.089 0.000 0.968 181 R CB -0.088 30.245 30.300 0.054 0.000 0.863 181 R HN 0.486 nan 8.270 nan 0.000 0.444 182 K N -1.053 119.404 120.400 0.095 0.000 2.211 182 K HA -0.098 4.222 4.320 0.000 0.000 0.203 182 K C 0.272 176.832 176.600 -0.067 0.000 1.050 182 K CA 0.765 57.045 56.287 -0.012 0.000 0.945 182 K CB -0.031 32.417 32.500 -0.087 0.000 0.732 182 K HN 0.105 nan 8.250 nan 0.000 0.451 183 Y N 0.305 120.616 120.300 0.017 0.000 2.326 183 Y HA 0.380 4.931 4.550 0.000 0.000 0.324 183 Y C 0.292 176.214 175.900 0.037 0.000 1.291 183 Y CA -0.804 57.314 58.100 0.030 0.000 1.348 183 Y CB 1.164 39.641 38.460 0.028 0.000 1.294 183 Y HN -0.060 nan 8.280 nan 0.000 0.525 184 A N 0.914 123.874 122.820 0.233 0.000 2.572 184 A HA 0.630 4.950 4.320 0.000 0.000 0.295 184 A C -1.830 175.850 177.584 0.161 0.000 1.072 184 A CA -0.713 51.413 52.037 0.149 0.000 0.691 184 A CB 1.354 20.405 19.000 0.085 0.000 1.291 184 A HN 0.530 nan 8.150 nan 0.000 0.404 185 V N 2.236 122.235 119.914 0.142 0.000 2.539 185 V HA 0.714 4.834 4.120 0.000 0.000 0.292 185 V C -0.880 175.328 176.094 0.191 0.000 1.045 185 V CA -0.466 61.939 62.300 0.175 0.000 0.945 185 V CB 1.105 33.038 31.823 0.184 0.000 0.993 185 V HN 0.702 nan 8.190 nan 0.000 0.464 186 L N 6.425 127.796 121.223 0.246 0.000 2.385 186 L HA 0.654 4.994 4.340 0.000 0.000 0.273 186 L C -1.088 176.067 176.870 0.475 0.000 0.990 186 L CA -0.743 54.297 54.840 0.333 0.000 0.821 186 L CB 2.184 44.365 42.059 0.204 0.000 1.279 186 L HN 0.357 nan 8.230 nan 0.000 0.412 187 V N 2.782 123.034 119.914 0.563 0.000 2.409 187 V HA 0.305 4.425 4.120 0.000 0.000 0.290 187 V C -1.041 175.360 176.094 0.513 0.000 1.017 187 V CA -0.670 61.934 62.300 0.507 0.000 0.841 187 V CB 1.519 33.574 31.823 0.386 0.000 1.003 187 V HN 0.524 nan 8.190 nan 0.000 0.426 188 Y N 3.589 124.110 120.300 0.369 0.000 2.342 188 Y HA 0.650 5.200 4.550 0.000 0.000 0.334 188 Y C 0.409 176.377 175.900 0.114 0.000 1.067 188 Y CA -0.145 58.095 58.100 0.232 0.000 1.128 188 Y CB 1.917 40.438 38.460 0.102 0.000 1.200 188 Y HN 0.576 nan 8.280 nan 0.000 0.464 189 S N 5.677 120.974 115.700 -0.672 0.000 2.480 189 S HA 0.270 4.740 4.470 0.000 0.000 0.286 189 S C 0.610 174.746 174.600 -0.774 0.000 1.180 189 S CA -0.665 57.257 58.200 -0.463 0.000 1.075 189 S CB 0.934 63.980 63.200 -0.257 0.000 0.996 189 S HN 0.970 nan 8.310 nan 0.000 0.487 190 K N 2.897 123.111 120.400 -0.310 0.000 2.054 190 K HA 0.061 4.381 4.320 0.000 0.000 0.207 190 K C 0.622 177.174 176.600 -0.080 0.000 1.031 190 K CA 1.511 57.697 56.287 -0.167 0.000 0.952 190 K CB -0.151 32.375 32.500 0.044 0.000 0.775 190 K HN 0.752 nan 8.250 nan 0.000 0.447 191 D N -0.672 119.716 120.400 -0.021 0.000 2.398 191 D HA 0.114 4.754 4.640 0.000 0.000 0.210 191 D C -0.413 175.869 176.300 -0.030 0.000 1.094 191 D CA -0.303 53.688 54.000 -0.014 0.000 0.839 191 D CB 0.660 41.469 40.800 0.015 0.000 0.963 191 D HN 0.088 nan 8.370 nan 0.000 0.506 192 D N -0.580 119.792 120.400 -0.047 0.000 2.599 192 D HA 0.517 5.157 4.640 0.000 0.000 0.252 192 D C -1.435 174.833 176.300 -0.054 0.000 1.232 192 D CA -0.983 52.988 54.000 -0.048 0.000 0.819 192 D CB 1.584 42.351 40.800 -0.055 0.000 1.401 192 D HN 0.001 nan 8.370 nan 0.000 0.429 193 A N 1.577 124.370 122.820 -0.044 0.000 2.347 193 A HA 0.470 4.790 4.320 0.000 0.000 0.287 193 A C -0.350 177.222 177.584 -0.020 0.000 1.199 193 A CA -0.415 51.598 52.037 -0.040 0.000 0.851 193 A CB -0.024 18.957 19.000 -0.032 0.000 1.118 193 A HN 0.539 nan 8.150 nan 0.000 0.525 194 L N 3.087 124.306 121.223 -0.006 0.000 2.534 194 L HA 0.138 4.478 4.340 0.000 0.000 0.271 194 L C 0.608 177.482 176.870 0.007 0.000 1.178 194 L CA 0.756 55.618 54.840 0.036 0.000 0.907 194 L CB -0.069 42.018 42.059 0.046 0.000 1.164 194 L HN 0.751 nan 8.230 nan 0.000 0.482 195 E N 2.195 122.406 120.200 0.019 0.000 3.601 195 E HA 0.204 4.554 4.350 0.000 0.000 0.273 195 E C 1.109 177.700 176.600 -0.015 0.000 1.368 195 E CA 0.671 57.070 56.400 -0.001 0.000 1.286 195 E CB 0.276 29.977 29.700 0.002 0.000 1.383 195 E HN 0.775 nan 8.360 nan 0.000 0.746 196 T N -1.744 112.800 114.554 -0.018 0.000 2.770 196 T HA -0.029 4.321 4.350 0.000 0.000 0.258 196 T C 0.674 175.356 174.700 -0.030 0.000 1.039 196 T CA 0.803 62.884 62.100 -0.031 0.000 1.143 196 T CB 0.002 68.856 68.868 -0.024 0.000 0.866 196 T HN 0.166 nan 8.240 nan 0.000 0.428 197 D N 1.269 121.663 120.400 -0.009 0.000 3.123 197 D HA 0.272 4.912 4.640 0.000 0.000 0.305 197 D C 0.614 176.926 176.300 0.019 0.000 1.373 197 D CA -0.042 53.955 54.000 -0.006 0.000 0.889 197 D CB 0.718 41.514 40.800 -0.006 0.000 1.070 197 D HN 0.599 nan 8.370 nan 0.000 0.494 198 E N -0.333 119.890 120.200 0.038 0.000 2.244 198 E HA 0.111 4.461 4.350 0.000 0.000 0.196 198 E C 0.296 176.886 176.600 -0.016 0.000 0.939 198 E CA 0.138 56.612 56.400 0.124 0.000 0.884 198 E CB 1.328 31.204 29.700 0.294 0.000 0.850 198 E HN 0.077 nan 8.360 nan 0.000 0.481 199 L N 0.346 121.508 121.223 -0.101 0.000 2.350 199 L HA 0.426 4.766 4.340 0.000 0.000 0.260 199 L C -1.440 175.323 176.870 -0.178 0.000 1.015 199 L CA -0.928 53.771 54.840 -0.235 0.000 0.821 199 L CB 2.588 44.474 42.059 -0.287 0.000 1.370 199 L HN -0.279 nan 8.230 nan 0.000 0.416 200 V N 3.666 123.469 119.914 -0.184 0.000 2.610 200 V HA 0.454 4.574 4.120 0.000 0.000 0.298 200 V C -0.775 175.254 176.094 -0.107 0.000 1.067 200 V CA -0.500 61.718 62.300 -0.137 0.000 0.894 200 V CB 1.756 33.535 31.823 -0.074 0.000 1.015 200 V HN 0.483 nan 8.190 nan 0.000 0.432 201 L N 4.549 125.695 121.223 -0.127 0.000 2.352 201 L HA 0.750 5.090 4.340 0.000 0.000 0.269 201 L C -0.460 176.370 176.870 -0.066 0.000 1.034 201 L CA -0.365 54.456 54.840 -0.032 0.000 0.806 201 L CB 1.270 43.312 42.059 -0.029 0.000 1.244 201 L HN 0.615 nan 8.230 nan 0.000 0.447 202 H N -0.601 118.421 119.070 -0.080 0.000 2.821 202 H HA 0.726 5.282 4.556 0.000 0.000 0.373 202 H C -1.282 174.026 175.328 -0.032 0.000 1.165 202 H CA -0.826 55.192 56.048 -0.049 0.000 1.154 202 H CB 2.056 31.776 29.762 -0.070 0.000 1.765 202 H HN 0.184 nan 8.280 nan 0.000 0.549 203 V N 3.021 122.998 119.914 0.105 0.000 2.357 203 V HA 0.211 4.331 4.120 0.000 0.000 0.281 203 V C -0.874 175.259 176.094 0.066 0.000 1.015 203 V CA -0.879 61.462 62.300 0.068 0.000 0.827 203 V CB 1.108 32.970 31.823 0.065 0.000 1.018 203 V HN 0.730 nan 8.190 nan 0.000 0.432 204 D N 5.602 126.015 120.400 0.021 0.000 2.198 204 D HA 0.493 5.133 4.640 0.000 0.000 0.245 204 D C -0.303 176.008 176.300 0.019 0.000 1.079 204 D CA -0.161 53.846 54.000 0.012 0.000 0.854 204 D CB 2.842 43.517 40.800 -0.207 0.000 1.148 204 D HN 0.330 nan 8.370 nan 0.000 0.456 205 I N 1.546 122.174 120.570 0.096 0.000 2.437 205 I HA 0.095 4.265 4.170 0.000 0.000 0.279 205 I C 0.489 176.664 176.117 0.097 0.000 1.028 205 I CA -0.581 60.770 61.300 0.086 0.000 1.142 205 I CB 1.373 39.449 38.000 0.126 0.000 1.266 205 I HN 0.205 nan 8.210 nan 0.000 0.461 206 E N 6.533 126.770 120.200 0.062 0.000 2.376 206 E HA 0.132 4.482 4.350 0.000 0.000 0.266 206 E C -1.038 175.669 176.600 0.177 0.000 1.009 206 E CA 0.111 56.557 56.400 0.077 0.000 0.902 206 E CB 0.505 30.246 29.700 0.069 0.000 0.972 206 E HN 0.601 nan 8.360 nan 0.000 0.439 207 H N 0.640 119.879 119.070 0.281 0.000 3.079 207 H HA 0.208 4.764 4.556 0.000 0.000 0.356 207 H C -1.068 174.147 175.328 -0.189 0.000 1.221 207 H CA -0.999 55.146 56.048 0.161 0.000 1.185 207 H CB 0.157 29.946 29.762 0.045 0.000 1.882 207 H HN 0.349 nan 8.280 nan 0.000 0.543 208 Q N 1.020 120.520 119.800 -0.501 0.000 2.379 208 Q HA -0.044 4.296 4.340 0.000 0.000 0.320 208 Q C 0.143 176.025 176.000 -0.196 0.000 1.153 208 Q CA 0.323 55.662 55.803 -0.773 0.000 0.993 208 Q CB 0.858 29.259 28.738 -0.562 0.000 1.265 208 Q HN 0.566 nan 8.270 nan 0.000 0.423 209 R N 2.008 122.380 120.500 -0.213 0.000 2.489 209 R HA 0.125 4.465 4.340 0.000 0.000 0.287 209 R C -0.621 175.596 176.300 -0.138 0.000 1.053 209 R CA -0.071 55.964 56.100 -0.110 0.000 1.036 209 R CB 0.282 30.519 30.300 -0.104 0.000 0.966 209 R HN 0.502 nan 8.270 nan 0.000 0.432 210 I N 7.454 127.918 120.570 -0.176 0.000 2.342 210 I HA 0.226 4.397 4.170 0.000 0.000 0.291 210 I C -1.344 174.593 176.117 -0.301 0.000 1.010 210 I CA -2.152 58.926 61.300 -0.371 0.000 1.308 210 I CB 1.243 38.906 38.000 -0.561 0.000 1.400 210 I HN 0.602 nan 8.210 nan 0.000 0.488 211 P HA -0.020 nan 4.420 nan 0.000 0.265 211 P C 0.598 177.821 177.300 -0.128 0.000 1.187 211 P CA 0.028 63.045 63.100 -0.138 0.000 0.766 211 P CB 0.654 32.324 31.700 -0.049 0.000 0.820 212 T N -2.181 112.328 114.554 -0.075 0.000 3.100 212 T HA 0.076 4.426 4.350 0.000 0.000 0.253 212 T C 0.650 175.334 174.700 -0.026 0.000 1.118 212 T CA 0.304 62.371 62.100 -0.055 0.000 1.058 212 T CB -0.540 68.300 68.868 -0.046 0.000 0.953 212 T HN 0.733 nan 8.240 nan 0.000 0.515 213 S N -0.054 115.641 115.700 -0.009 0.000 3.162 213 S HA -0.020 4.450 4.470 0.000 0.000 0.840 213 S C 0.601 175.201 174.600 -0.001 0.000 0.985 213 S CA 0.230 58.433 58.200 0.005 0.000 1.295 213 S CB -1.268 61.941 63.200 0.016 0.000 1.006 213 S HN 1.193 nan 8.310 nan 0.000 0.370 214 G N 3.246 112.047 108.800 0.001 0.000 3.949 214 G HA2 0.520 4.480 3.960 0.000 0.000 0.295 214 G HA3 0.520 4.480 3.960 0.000 0.000 0.295 214 G C -0.425 174.475 174.900 0.001 0.000 1.286 214 G CA 0.256 45.356 45.100 -0.001 0.000 1.171 214 G HN 1.039 nan 8.290 nan 0.000 0.586 215 V N 1.200 121.115 119.914 0.002 0.000 2.697 215 V HA 0.257 4.377 4.120 0.000 0.000 0.300 215 V C 0.078 176.173 176.094 0.003 0.000 1.115 215 V CA -0.907 61.395 62.300 0.002 0.000 0.912 215 V CB 1.936 33.761 31.823 0.004 0.000 1.024 215 V HN 0.301 nan 8.190 nan 0.000 0.431 216 L N 6.640 127.863 121.223 0.001 0.000 2.499 216 L HA 0.232 4.572 4.340 0.000 0.000 0.281 216 L C -1.296 175.575 176.870 0.002 0.000 1.234 216 L CA -1.021 53.820 54.840 0.001 0.000 0.839 216 L CB 0.001 42.060 42.059 0.000 0.000 1.104 216 L HN 0.456 nan 8.230 nan 0.000 0.500 217 P HA 0.128 nan 4.420 nan 0.000 0.272 217 P C -0.571 176.731 177.300 0.002 0.000 1.248 217 P CA -0.261 62.841 63.100 0.003 0.000 0.799 217 P CB 0.922 32.624 31.700 0.003 0.000 0.997 218 V N 0.000 119.915 119.914 0.002 0.000 2.409 218 V HA 0.000 4.120 4.120 0.000 0.000 0.244 218 V CA 0.000 62.300 62.300 0.001 0.000 1.235 218 V CB 0.000 31.823 31.823 0.000 0.000 1.184 218 V HN 0.000 nan 8.190 nan 0.000 0.556