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 2pre_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPEQIDWRKK GAVTPVKNQG KcGSCWAFST VSTVESINQI RTGNLISLSE DATA SEQUENCE QQLVDcNKKN HGcKGGAFVY AYQYIIDNGG IDTEANYPYK AVQGPcRAAK DATA SEQUENCE KVVRIDGYKG VPHcNENALK KAVASQPSVV AIDASSKQFQ HYKSGIFSGP DATA SEQUENCE cGTKLNHGVV IVGYWKDYWI VRNSWGRYWG EQGYIRMKRV GGcGLcGIAR DATA SEQUENCE LPYYPTKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.892 176.870 0.036 0.000 1.165 1 L CA 0.000 54.867 54.840 0.044 0.000 0.813 1 L CB 0.000 42.073 42.059 0.024 0.000 0.961 2 P HA 0.262 nan 4.420 nan 0.000 0.270 2 P C 0.765 178.077 177.300 0.020 0.000 1.223 2 P CA -0.280 62.805 63.100 -0.025 0.000 0.785 2 P CB 1.182 32.823 31.700 -0.098 0.000 0.923 3 E N -0.205 119.942 120.200 -0.089 0.000 2.230 3 E HA -0.046 4.304 4.350 0.001 0.000 0.192 3 E C -0.090 176.397 176.600 -0.188 0.000 0.987 3 E CA 0.880 57.221 56.400 -0.099 0.000 0.841 3 E CB 0.275 29.860 29.700 -0.192 0.000 0.783 3 E HN 0.559 nan 8.360 nan 0.000 0.481 4 Q N -0.032 119.510 119.800 -0.431 0.000 2.359 4 Q HA 0.654 4.994 4.340 0.001 0.000 0.274 4 Q C -0.901 174.717 176.000 -0.636 0.000 1.074 4 Q CA -0.195 55.154 55.803 -0.756 0.000 0.810 4 Q CB 3.226 31.050 28.738 -1.523 0.000 1.342 4 Q HN 0.003 nan 8.270 nan 0.000 0.427 5 I N 0.955 121.144 120.570 -0.635 0.000 2.787 5 I HA 0.443 4.614 4.170 0.001 0.000 0.294 5 I C -2.000 173.955 176.117 -0.270 0.000 1.365 5 I CA -0.373 60.618 61.300 -0.515 0.000 1.029 5 I CB 2.152 39.716 38.000 -0.726 0.000 1.313 5 I HN 0.638 nan 8.210 nan 0.000 0.431 6 D N 5.644 125.894 120.400 -0.250 0.000 2.323 6 D HA 0.183 4.824 4.640 0.001 0.000 0.242 6 D C -0.049 176.143 176.300 -0.181 0.000 1.347 6 D CA -0.278 53.648 54.000 -0.123 0.000 0.988 6 D CB 0.638 41.390 40.800 -0.080 0.000 1.314 6 D HN 0.520 nan 8.370 nan 0.000 0.564 7 W N 2.410 123.724 121.300 0.024 0.000 2.480 7 W HA -0.051 4.610 4.660 0.001 0.000 0.257 7 W C 2.143 178.674 176.519 0.019 0.000 1.235 7 W CA 0.222 57.583 57.345 0.027 0.000 1.218 7 W CB 0.133 29.621 29.460 0.046 0.000 1.131 7 W HN 0.291 nan 8.180 nan 0.000 0.606 8 R N 0.313 120.902 120.500 0.150 0.000 2.115 8 R HA -0.068 4.273 4.340 0.001 0.000 0.226 8 R C 1.740 178.063 176.300 0.038 0.000 1.100 8 R CA 0.978 57.128 56.100 0.082 0.000 0.980 8 R CB -0.313 29.972 30.300 -0.025 0.000 0.875 8 R HN 0.153 nan 8.270 nan 0.000 0.445 9 K N 0.597 120.990 120.400 -0.011 0.000 2.525 9 K HA -0.032 4.288 4.320 0.001 0.000 0.192 9 K C 0.768 177.364 176.600 -0.006 0.000 1.029 9 K CA 0.742 57.012 56.287 -0.028 0.000 1.029 9 K CB 0.295 32.759 32.500 -0.060 0.000 0.814 9 K HN 0.135 nan 8.250 nan 0.000 0.503 10 K N -0.432 119.993 120.400 0.042 0.000 2.438 10 K HA 0.130 4.450 4.320 0.001 0.000 0.205 10 K C 0.456 177.145 176.600 0.148 0.000 1.033 10 K CA 0.211 56.547 56.287 0.082 0.000 1.089 10 K CB 1.379 33.918 32.500 0.066 0.000 0.857 10 K HN 0.167 nan 8.250 nan 0.000 0.522 11 G N 1.618 110.494 108.800 0.126 0.000 2.198 11 G HA2 -0.331 3.630 3.960 0.001 0.000 0.260 11 G HA3 -0.331 3.630 3.960 0.001 0.000 0.260 11 G C 0.560 175.540 174.900 0.134 0.000 1.025 11 G CA 0.386 45.554 45.100 0.113 0.000 0.769 11 G HN 0.428 nan 8.290 nan 0.000 0.507 12 A N -1.022 121.914 122.820 0.194 0.000 2.465 12 A HA 0.697 5.018 4.320 0.001 0.000 0.255 12 A C 0.542 178.194 177.584 0.114 0.000 1.274 12 A CA 0.751 52.877 52.037 0.149 0.000 0.920 12 A CB 0.772 19.876 19.000 0.172 0.000 1.033 12 A HN 1.032 nan 8.150 nan 0.000 0.516 13 V N 1.368 121.363 119.914 0.135 0.000 2.577 13 V HA 0.362 4.482 4.120 0.001 0.000 0.303 13 V C 0.434 176.594 176.094 0.110 0.000 1.042 13 V CA -0.339 62.038 62.300 0.128 0.000 0.872 13 V CB 1.615 33.552 31.823 0.189 0.000 0.998 13 V HN 0.498 nan 8.190 nan 0.000 0.423 14 T N 3.649 118.254 114.554 0.085 0.000 2.813 14 T HA 0.466 4.817 4.350 0.001 0.000 0.297 14 T C -2.285 172.468 174.700 0.088 0.000 1.036 14 T CA -1.254 60.888 62.100 0.071 0.000 1.044 14 T CB 0.805 69.701 68.868 0.046 0.000 0.993 14 T HN 0.442 nan 8.240 nan 0.000 0.535 15 P HA 0.202 nan 4.420 nan 0.000 0.269 15 P C -0.393 176.940 177.300 0.055 0.000 1.217 15 P CA -0.635 62.513 63.100 0.079 0.000 0.783 15 P CB 0.171 31.906 31.700 0.058 0.000 0.898 16 V N 1.572 121.507 119.914 0.036 0.000 2.694 16 V HA -0.039 4.082 4.120 0.001 0.000 0.306 16 V C 0.764 176.842 176.094 -0.026 0.000 1.054 16 V CA 0.686 62.960 62.300 -0.043 0.000 1.161 16 V CB -0.640 31.133 31.823 -0.084 0.000 0.916 16 V HN 0.468 nan 8.190 nan 0.000 0.490 17 K N 2.940 123.314 120.400 -0.044 0.000 2.295 17 K HA 0.486 4.807 4.320 0.001 0.000 0.239 17 K C -0.456 176.049 176.600 -0.159 0.000 0.991 17 K CA -0.983 55.288 56.287 -0.026 0.000 0.845 17 K CB 1.348 33.924 32.500 0.126 0.000 1.197 17 K HN 0.581 nan 8.250 nan 0.000 0.441 18 N N 2.115 120.708 118.700 -0.179 0.000 2.531 18 N HA 0.003 4.744 4.740 0.001 0.000 0.268 18 N C 0.234 175.527 175.510 -0.361 0.000 1.023 18 N CA -0.198 52.727 53.050 -0.207 0.000 0.896 18 N CB 1.386 39.861 38.487 -0.019 0.000 1.233 18 N HN 0.673 nan 8.380 nan 0.000 0.512 19 Q N 2.368 121.742 119.800 -0.710 0.000 2.508 19 Q HA 0.062 4.402 4.340 0.001 0.000 0.214 19 Q C 0.911 176.944 176.000 0.056 0.000 0.979 19 Q CA 0.864 56.260 55.803 -0.678 0.000 0.911 19 Q CB -0.143 28.163 28.738 -0.721 0.000 0.969 19 Q HN 0.676 nan 8.270 nan 0.000 0.504 20 G N 1.977 110.798 108.800 0.036 0.000 2.575 20 G HA2 -0.358 3.603 3.960 0.001 0.000 0.267 20 G HA3 -0.358 3.603 3.960 0.001 0.000 0.267 20 G C -0.527 174.390 174.900 0.028 0.000 1.264 20 G CA 0.151 45.293 45.100 0.071 0.000 0.935 20 G HN 0.352 nan 8.290 nan 0.000 0.568 21 K N 0.104 120.518 120.400 0.024 0.000 3.006 21 K HA 0.423 4.743 4.320 0.001 0.000 0.262 21 K C -0.224 176.398 176.600 0.037 0.000 1.289 21 K CA 0.321 56.609 56.287 0.001 0.000 1.245 21 K CB -0.361 32.130 32.500 -0.015 0.000 1.614 21 K HN 0.711 nan 8.250 nan 0.000 0.322 22 c N -0.354 118.297 118.600 0.086 0.000 2.599 22 c HA 0.418 4.988 4.570 0.001 0.000 0.354 22 c C 0.764 174.957 174.090 0.173 0.000 1.092 22 c CA -0.754 55.652 56.329 0.129 0.000 1.280 22 c CB 0.256 42.861 42.510 0.157 0.000 1.829 22 c HN 0.741 nan 8.230 nan 0.000 0.454 23 G N 4.677 113.581 108.800 0.172 0.000 2.789 23 G HA2 0.332 4.292 3.960 0.001 0.000 0.281 23 G HA3 0.332 4.292 3.960 0.001 0.000 0.281 23 G C 0.777 175.863 174.900 0.308 0.000 0.708 23 G CA 0.556 45.789 45.100 0.221 0.000 2.067 23 G HN 1.482 nan 8.290 nan 0.000 0.554 24 S N -0.375 115.451 115.700 0.210 0.000 2.741 24 S HA -0.008 4.463 4.470 0.001 0.000 0.247 24 S C 1.953 176.450 174.600 -0.171 0.000 1.050 24 S CA 0.140 58.312 58.200 -0.047 0.000 1.025 24 S CB -0.733 62.533 63.200 0.110 0.000 0.897 24 S HN 0.824 nan 8.310 nan 0.000 0.508 25 C N 1.009 120.337 119.300 0.047 0.000 2.413 25 C HA -0.056 4.405 4.460 0.001 0.000 0.276 25 C C 2.724 177.700 174.990 -0.023 0.000 1.248 25 C CA 0.665 59.689 59.018 0.010 0.000 1.742 25 C CB -2.058 25.658 27.740 -0.040 0.000 2.017 25 C HN 0.879 nan 8.230 nan 0.000 0.481 26 W N 2.530 123.852 121.300 0.037 0.000 2.331 26 W HA -0.063 4.598 4.660 0.001 0.000 0.291 26 W C 2.122 178.648 176.519 0.012 0.000 1.214 26 W CA 1.611 58.965 57.345 0.014 0.000 1.228 26 W CB -1.461 27.950 29.460 -0.081 0.000 1.135 26 W HN 0.520 nan 8.180 nan 0.000 0.537 27 A N 0.495 122.775 122.820 -0.900 0.000 1.903 27 A HA 0.038 4.359 4.320 0.001 0.000 0.213 27 A C 1.839 179.100 177.584 -0.538 0.000 1.185 27 A CA 0.975 52.471 52.037 -0.901 0.000 0.628 27 A CB -1.320 16.838 19.000 -1.404 0.000 0.830 27 A HN 0.148 nan 8.150 nan 0.000 0.446 28 F N 1.282 120.973 119.950 -0.432 0.000 2.234 28 F HA -0.124 4.403 4.527 0.001 0.000 0.299 28 F C 2.700 178.362 175.800 -0.230 0.000 1.087 28 F CA 1.415 59.224 58.000 -0.318 0.000 1.340 28 F CB -0.279 38.534 39.000 -0.311 0.000 1.031 28 F HN 0.141 nan 8.300 nan 0.000 0.500 29 S N -0.288 115.391 115.700 -0.036 0.000 2.380 29 S HA -0.229 4.242 4.470 0.001 0.000 0.213 29 S C 2.356 176.890 174.600 -0.110 0.000 1.037 29 S CA 2.002 60.160 58.200 -0.069 0.000 1.034 29 S CB -1.224 61.968 63.200 -0.013 0.000 1.022 29 S HN 0.540 nan 8.310 nan 0.000 0.418 30 T N 1.399 115.856 114.554 -0.163 0.000 2.685 30 T HA -0.142 4.208 4.350 0.001 0.000 0.268 30 T C 1.780 176.425 174.700 -0.092 0.000 1.034 30 T CA 1.655 63.609 62.100 -0.243 0.000 1.149 30 T CB -1.123 67.389 68.868 -0.593 0.000 0.860 30 T HN 0.121 nan 8.240 nan 0.000 0.449 31 V N 1.437 121.262 119.914 -0.149 0.000 2.332 31 V HA -0.177 3.944 4.120 0.001 0.000 0.248 31 V C 3.078 179.128 176.094 -0.073 0.000 1.055 31 V CA 2.110 64.331 62.300 -0.131 0.000 1.038 31 V CB -1.098 30.564 31.823 -0.269 0.000 0.651 31 V HN 0.686 nan 8.190 nan 0.000 0.450 32 S N 0.284 115.942 115.700 -0.070 0.000 2.359 32 S HA -0.229 4.242 4.470 0.001 0.000 0.224 32 S C 2.220 176.817 174.600 -0.005 0.000 1.035 32 S CA 2.395 60.578 58.200 -0.028 0.000 1.018 32 S CB -0.487 62.703 63.200 -0.016 0.000 0.876 32 S HN 0.860 nan 8.310 nan 0.000 0.448 33 T N -0.852 113.711 114.554 0.015 0.000 2.962 33 T HA 0.035 4.386 4.350 0.001 0.000 0.270 33 T C 1.664 176.391 174.700 0.046 0.000 1.088 33 T CA 1.165 63.287 62.100 0.038 0.000 1.127 33 T CB -0.463 68.474 68.868 0.115 0.000 0.883 33 T HN 0.217 nan 8.240 nan 0.000 0.493 34 V N 1.595 121.549 119.914 0.067 0.000 2.446 34 V HA -0.052 4.068 4.120 0.001 0.000 0.244 34 V C 2.687 178.788 176.094 0.011 0.000 1.039 34 V CA 1.519 63.854 62.300 0.059 0.000 1.045 34 V CB -0.439 31.433 31.823 0.081 0.000 0.681 34 V HN 0.546 nan 8.190 nan 0.000 0.459 35 E N 0.216 120.415 120.200 -0.002 0.000 2.051 35 E HA -0.191 4.159 4.350 0.001 0.000 0.192 35 E C 2.401 178.991 176.600 -0.017 0.000 0.991 35 E CA 1.686 58.081 56.400 -0.007 0.000 0.799 35 E CB -0.277 29.420 29.700 -0.006 0.000 0.748 35 E HN 0.467 nan 8.360 nan 0.000 0.449 36 S N 0.976 116.656 115.700 -0.034 0.000 2.353 36 S HA -0.175 4.296 4.470 0.001 0.000 0.222 36 S C 2.066 176.584 174.600 -0.136 0.000 1.035 36 S CA 0.981 59.130 58.200 -0.086 0.000 1.025 36 S CB -0.244 62.879 63.200 -0.129 0.000 0.902 36 S HN 0.162 nan 8.310 nan 0.000 0.440 37 I N 2.471 122.970 120.570 -0.119 0.000 2.361 37 I HA -0.155 4.016 4.170 0.001 0.000 0.251 37 I C 1.853 177.928 176.117 -0.070 0.000 1.133 37 I CA 1.153 62.382 61.300 -0.119 0.000 1.413 37 I CB -0.469 37.490 38.000 -0.069 0.000 1.073 37 I HN 0.220 nan 8.210 nan 0.000 0.424 38 N N -0.273 118.404 118.700 -0.039 0.000 2.142 38 N HA -0.247 4.494 4.740 0.001 0.000 0.186 38 N C 1.976 177.477 175.510 -0.014 0.000 1.023 38 N CA 1.291 54.330 53.050 -0.018 0.000 0.852 38 N CB -0.254 38.231 38.487 -0.004 0.000 0.998 38 N HN 0.339 nan 8.380 nan 0.000 0.424 39 Q N 0.612 120.402 119.800 -0.016 0.000 2.079 39 Q HA -0.065 4.276 4.340 0.001 0.000 0.200 39 Q C 2.066 178.068 176.000 0.004 0.000 0.974 39 Q CA 1.113 56.918 55.803 0.004 0.000 0.840 39 Q CB -0.278 28.470 28.738 0.018 0.000 0.898 39 Q HN 0.552 nan 8.270 nan 0.000 0.430 40 I N 0.576 121.123 120.570 -0.038 0.000 2.208 40 I HA -0.304 3.867 4.170 0.001 0.000 0.245 40 I C 2.406 178.521 176.117 -0.002 0.000 1.097 40 I CA 1.248 62.527 61.300 -0.035 0.000 1.363 40 I CB -0.210 37.687 38.000 -0.172 0.000 1.051 40 I HN 0.124 nan 8.210 nan 0.000 0.413 41 R N -0.007 120.483 120.500 -0.016 0.000 2.161 41 R HA -0.014 4.327 4.340 0.001 0.000 0.213 41 R C 2.029 178.334 176.300 0.009 0.000 1.055 41 R CA 1.708 57.807 56.100 -0.001 0.000 0.996 41 R CB -0.361 29.934 30.300 -0.009 0.000 0.901 41 R HN 0.490 nan 8.270 nan 0.000 0.456 42 T N -4.702 109.858 114.554 0.010 0.000 2.971 42 T HA 0.214 4.565 4.350 0.001 0.000 0.252 42 T C 1.311 176.023 174.700 0.021 0.000 1.022 42 T CA 0.624 62.733 62.100 0.014 0.000 0.980 42 T CB 0.910 69.785 68.868 0.012 0.000 1.044 42 T HN 0.290 nan 8.240 nan 0.000 0.501 43 G N 2.025 110.841 108.800 0.026 0.000 2.159 43 G HA2 -0.216 3.745 3.960 0.001 0.000 0.256 43 G HA3 -0.216 3.745 3.960 0.001 0.000 0.256 43 G C -0.268 174.650 174.900 0.031 0.000 0.977 43 G CA -0.070 45.050 45.100 0.034 0.000 0.652 43 G HN 0.624 nan 8.290 nan 0.000 0.531 44 N N 0.039 118.754 118.700 0.025 0.000 2.446 44 N HA 0.502 5.243 4.740 0.001 0.000 0.265 44 N C -0.674 174.850 175.510 0.024 0.000 0.975 44 N CA -0.479 52.585 53.050 0.024 0.000 0.928 44 N CB 1.983 40.481 38.487 0.020 0.000 1.160 44 N HN 0.263 nan 8.380 nan 0.000 0.495 45 L N 4.008 125.248 121.223 0.029 0.000 2.261 45 L HA 0.543 4.884 4.340 0.001 0.000 0.289 45 L C -0.855 176.031 176.870 0.026 0.000 1.059 45 L CA -0.101 54.757 54.840 0.030 0.000 0.816 45 L CB 0.080 42.163 42.059 0.040 0.000 1.191 45 L HN 0.429 nan 8.230 nan 0.000 0.431 46 I N 3.451 124.033 120.570 0.021 0.000 2.545 46 I HA 0.314 4.484 4.170 0.001 0.000 0.292 46 I C -0.102 176.022 176.117 0.013 0.000 1.040 46 I CA -0.638 60.673 61.300 0.018 0.000 1.068 46 I CB 2.129 40.139 38.000 0.016 0.000 1.251 46 I HN 0.499 nan 8.210 nan 0.000 0.424 47 S N 6.321 122.029 115.700 0.014 0.000 2.465 47 S HA 0.586 5.056 4.470 0.001 0.000 0.279 47 S C -0.363 174.231 174.600 -0.009 0.000 1.201 47 S CA -0.476 57.726 58.200 0.004 0.000 1.053 47 S CB 0.073 63.282 63.200 0.014 0.000 0.953 47 S HN 0.370 nan 8.310 nan 0.000 0.488 48 L N 3.187 124.387 121.223 -0.038 0.000 2.365 48 L HA 0.545 4.886 4.340 0.001 0.000 0.267 48 L C 0.620 177.425 176.870 -0.109 0.000 1.033 48 L CA -0.881 53.927 54.840 -0.053 0.000 0.802 48 L CB 1.362 43.390 42.059 -0.052 0.000 1.267 48 L HN 0.561 nan 8.230 nan 0.000 0.457 49 S N -0.266 115.368 115.700 -0.111 0.000 2.416 49 S HA 0.137 4.608 4.470 0.001 0.000 0.287 49 S C 0.494 174.892 174.600 -0.336 0.000 1.139 49 S CA -0.511 57.576 58.200 -0.187 0.000 1.058 49 S CB 0.650 63.763 63.200 -0.146 0.000 0.967 49 S HN 0.602 nan 8.310 nan 0.000 0.495 50 E N 3.307 123.215 120.200 -0.487 0.000 2.158 50 E HA -0.046 4.304 4.350 0.001 0.000 0.191 50 E C 1.874 178.190 176.600 -0.474 0.000 0.982 50 E CA 0.636 56.624 56.400 -0.687 0.000 0.823 50 E CB -0.191 28.662 29.700 -1.412 0.000 0.766 50 E HN 0.736 nan 8.360 nan 0.000 0.468 51 Q N 1.021 120.649 119.800 -0.286 0.000 2.152 51 Q HA -0.245 4.096 4.340 0.001 0.000 0.206 51 Q C 2.083 177.732 176.000 -0.585 0.000 0.985 51 Q CA 1.878 57.535 55.803 -0.243 0.000 0.863 51 Q CB -0.167 28.504 28.738 -0.113 0.000 0.904 51 Q HN 0.406 nan 8.270 nan 0.000 0.422 52 Q N -0.557 118.701 119.800 -0.904 0.000 2.014 52 Q HA -0.196 4.145 4.340 0.001 0.000 0.207 52 Q C 1.989 177.735 176.000 -0.424 0.000 0.993 52 Q CA 1.940 57.223 55.803 -0.867 0.000 0.850 52 Q CB -0.250 28.191 28.738 -0.495 0.000 0.916 52 Q HN 0.504 nan 8.270 nan 0.000 0.417 53 L N 0.064 121.066 121.223 -0.368 0.000 2.012 53 L HA -0.213 4.128 4.340 0.001 0.000 0.210 53 L C 2.538 179.325 176.870 -0.138 0.000 1.073 53 L CA 1.162 55.794 54.840 -0.347 0.000 0.748 53 L CB -0.913 41.002 42.059 -0.240 0.000 0.891 53 L HN 0.200 nan 8.230 nan 0.000 0.431 54 V N 0.235 120.065 119.914 -0.140 0.000 2.282 54 V HA -0.321 3.800 4.120 0.001 0.000 0.249 54 V C 2.164 178.281 176.094 0.038 0.000 1.057 54 V CA 2.176 64.516 62.300 0.066 0.000 1.032 54 V CB -0.543 31.283 31.823 0.004 0.000 0.645 54 V HN 0.460 nan 8.190 nan 0.000 0.447 55 D N -1.011 119.357 120.400 -0.053 0.000 2.137 55 D HA -0.063 4.578 4.640 0.001 0.000 0.202 55 D C 1.990 178.268 176.300 -0.038 0.000 0.970 55 D CA 1.602 55.599 54.000 -0.004 0.000 0.837 55 D CB -0.211 40.645 40.800 0.094 0.000 0.981 55 D HN 0.508 nan 8.370 nan 0.000 0.475 56 c N 0.101 118.621 118.600 -0.134 0.000 2.611 56 c HA 0.119 4.690 4.570 0.001 0.000 0.282 56 c C 1.349 175.211 174.090 -0.380 0.000 1.321 56 c CA -0.828 55.403 56.329 -0.164 0.000 1.747 56 c CB -1.025 41.474 42.510 -0.018 0.000 2.124 56 c HN 0.293 nan 8.230 nan 0.000 0.531 57 N N 2.175 120.492 118.700 -0.639 0.000 2.892 57 N HA -0.030 4.710 4.740 0.001 0.000 0.300 57 N C 1.073 176.420 175.510 -0.271 0.000 1.211 57 N CA -0.174 52.552 53.050 -0.540 0.000 1.158 57 N CB 0.180 38.465 38.487 -0.338 0.000 1.455 57 N HN 0.313 nan 8.380 nan 0.000 0.524 58 K N 1.345 121.630 120.400 -0.192 0.000 2.218 58 K HA -0.174 4.147 4.320 0.001 0.000 0.205 58 K C 1.146 177.541 176.600 -0.342 0.000 1.046 58 K CA 1.160 57.319 56.287 -0.212 0.000 0.933 58 K CB 0.053 32.480 32.500 -0.122 0.000 0.728 58 K HN 0.499 nan 8.250 nan 0.000 0.454 59 K N 0.298 120.476 120.400 -0.370 0.000 2.432 59 K HA 0.019 4.340 4.320 0.001 0.000 0.196 59 K C 0.645 176.787 176.600 -0.762 0.000 1.038 59 K CA 0.149 56.084 56.287 -0.586 0.000 0.986 59 K CB 0.188 32.286 32.500 -0.669 0.000 0.782 59 K HN 0.103 nan 8.250 nan 0.000 0.485 60 N N 0.023 118.323 118.700 -0.666 0.000 2.530 60 N HA 0.143 4.884 4.740 0.001 0.000 0.283 60 N C -0.634 174.434 175.510 -0.737 0.000 1.238 60 N CA -0.312 52.292 53.050 -0.743 0.000 0.971 60 N CB 1.026 38.762 38.487 -1.253 0.000 1.195 60 N HN -0.004 nan 8.380 nan 0.000 0.583 61 H N -0.326 118.432 119.070 -0.519 0.000 2.351 61 H HA 0.364 4.921 4.556 0.001 0.000 0.232 61 H C 1.280 176.584 175.328 -0.041 0.000 1.452 61 H CA -0.108 55.802 56.048 -0.231 0.000 1.236 61 H CB -0.050 29.603 29.762 -0.181 0.000 1.579 61 H HN 0.839 nan 8.280 nan 0.000 0.535 62 G N 0.227 109.120 108.800 0.155 0.000 2.672 62 G HA2 -0.439 3.522 3.960 0.001 0.000 0.356 62 G HA3 -0.439 3.522 3.960 0.001 0.000 0.356 62 G C 1.562 176.728 174.900 0.444 0.000 1.312 62 G CA 0.811 46.120 45.100 0.347 0.000 0.980 62 G HN 0.589 nan 8.290 nan 0.000 0.540 63 c N 1.177 119.937 118.600 0.266 0.000 2.511 63 c HA 0.208 4.778 4.570 0.001 0.000 0.277 63 c C 2.007 176.225 174.090 0.212 0.000 1.451 63 c CA 1.026 57.498 56.329 0.239 0.000 1.735 63 c CB -1.150 41.443 42.510 0.139 0.000 1.704 63 c HN 0.509 nan 8.230 nan 0.000 0.571 64 K N 0.864 121.380 120.400 0.193 0.000 2.570 64 K HA 0.397 4.718 4.320 0.001 0.000 0.210 64 K C 0.778 177.423 176.600 0.075 0.000 1.048 64 K CA 0.317 56.670 56.287 0.110 0.000 1.167 64 K CB 0.193 32.729 32.500 0.059 0.000 0.892 64 K HN 0.478 nan 8.250 nan 0.000 0.480 65 G N -0.142 108.772 108.800 0.190 0.000 2.661 65 G HA2 0.098 4.059 3.960 0.001 0.000 0.685 65 G HA3 0.098 4.059 3.960 0.001 0.000 0.685 65 G C -0.308 174.310 174.900 -0.471 0.000 1.298 65 G CA -0.818 44.318 45.100 0.060 0.000 0.855 65 G HN 0.451 nan 8.290 nan 0.000 0.560 66 G N -1.510 106.898 108.800 -0.653 0.000 2.489 66 G HA2 0.966 4.926 3.960 0.001 0.000 0.305 66 G HA3 0.966 4.926 3.960 0.001 0.000 0.305 66 G C -0.691 173.948 174.900 -0.433 0.000 1.311 66 G CA 0.916 45.419 45.100 -0.995 0.000 0.813 66 G HN 2.481 nan 8.290 nan 0.000 0.480 67 A N -1.131 121.511 122.820 -0.297 0.000 2.414 67 A HA 0.772 5.092 4.320 0.001 0.000 0.306 67 A C 0.463 177.904 177.584 -0.238 0.000 1.054 67 A CA -0.677 51.177 52.037 -0.304 0.000 0.724 67 A CB 0.773 19.607 19.000 -0.277 0.000 1.267 67 A HN 0.734 nan 8.150 nan 0.000 0.418 68 F N 1.495 121.305 119.950 -0.233 0.000 2.065 68 F HA -0.267 4.260 4.527 0.001 0.000 0.298 68 F C 2.679 178.115 175.800 -0.607 0.000 1.112 68 F CA 1.989 59.743 58.000 -0.410 0.000 1.212 68 F CB -0.521 38.273 39.000 -0.344 0.000 0.975 68 F HN 0.513 nan 8.300 nan 0.000 0.476 69 V N -1.291 118.293 119.914 -0.551 0.000 2.250 69 V HA -0.371 3.750 4.120 0.001 0.000 0.250 69 V C 2.007 177.862 176.094 -0.397 0.000 1.060 69 V CA 1.807 63.662 62.300 -0.741 0.000 1.030 69 V CB -1.639 29.763 31.823 -0.702 0.000 0.643 69 V HN 0.270 nan 8.190 nan 0.000 0.445 70 Y N 1.749 121.941 120.300 -0.180 0.000 2.165 70 Y HA -0.026 4.524 4.550 0.001 0.000 0.286 70 Y C 2.892 178.781 175.900 -0.018 0.000 1.155 70 Y CA 1.283 59.327 58.100 -0.093 0.000 1.164 70 Y CB -1.485 36.879 38.460 -0.161 0.000 0.978 70 Y HN 0.352 nan 8.280 nan 0.000 0.513 71 A N -0.878 122.006 122.820 0.106 0.000 1.873 71 A HA -0.193 4.128 4.320 0.001 0.000 0.215 71 A C 2.081 179.718 177.584 0.088 0.000 1.186 71 A CA 1.484 53.596 52.037 0.127 0.000 0.616 71 A CB -1.295 17.753 19.000 0.080 0.000 0.823 71 A HN 0.540 nan 8.150 nan 0.000 0.442 72 Y N -1.067 119.234 120.300 0.000 0.000 2.163 72 Y HA -0.234 4.317 4.550 0.001 0.000 0.288 72 Y C 2.855 178.810 175.900 0.091 0.000 1.136 72 Y CA 1.358 59.448 58.100 -0.016 0.000 1.147 72 Y CB -0.116 38.193 38.460 -0.252 0.000 0.987 72 Y HN 0.343 nan 8.280 nan 0.000 0.509 73 Q N -0.158 119.797 119.800 0.259 0.000 2.170 73 Q HA -0.238 4.103 4.340 0.001 0.000 0.203 73 Q C 1.929 178.041 176.000 0.186 0.000 0.976 73 Q CA 1.722 57.676 55.803 0.252 0.000 0.858 73 Q CB -0.684 28.205 28.738 0.252 0.000 0.907 73 Q HN 0.641 nan 8.270 nan 0.000 0.433 74 Y N 0.046 120.417 120.300 0.118 0.000 2.114 74 Y HA -0.202 4.349 4.550 0.001 0.000 0.284 74 Y C 1.697 177.645 175.900 0.081 0.000 1.143 74 Y CA 1.981 60.132 58.100 0.084 0.000 1.135 74 Y CB -0.322 38.184 38.460 0.077 0.000 0.980 74 Y HN 0.140 nan 8.280 nan 0.000 0.499 75 I N 0.016 120.583 120.570 -0.004 0.000 2.163 75 I HA -0.344 3.827 4.170 0.001 0.000 0.243 75 I C 2.385 178.444 176.117 -0.098 0.000 1.085 75 I CA 1.792 63.046 61.300 -0.076 0.000 1.347 75 I CB -0.564 37.513 38.000 0.129 0.000 1.044 75 I HN 0.276 nan 8.210 nan 0.000 0.408 76 I N 0.843 121.414 120.570 0.002 0.000 2.113 76 I HA -0.307 3.863 4.170 0.001 0.000 0.238 76 I C 2.233 178.318 176.117 -0.053 0.000 1.070 76 I CA 1.547 62.849 61.300 0.003 0.000 1.332 76 I CB -0.585 37.453 38.000 0.063 0.000 1.044 76 I HN 0.241 nan 8.210 nan 0.000 0.402 77 D N 0.643 121.002 120.400 -0.068 0.000 2.123 77 D HA -0.225 4.416 4.640 0.001 0.000 0.196 77 D C 1.834 178.047 176.300 -0.145 0.000 0.992 77 D CA 1.189 55.139 54.000 -0.083 0.000 0.833 77 D CB -0.693 40.073 40.800 -0.056 0.000 0.954 77 D HN 0.334 nan 8.370 nan 0.000 0.455 78 N N 0.307 118.832 118.700 -0.291 0.000 2.512 78 N HA -0.104 4.637 4.740 0.001 0.000 0.183 78 N C 1.077 176.493 175.510 -0.156 0.000 1.073 78 N CA 1.141 54.012 53.050 -0.297 0.000 0.911 78 N CB 0.309 38.427 38.487 -0.614 0.000 0.964 78 N HN 0.238 nan 8.380 nan 0.000 0.447 79 G N -0.668 108.061 108.800 -0.119 0.000 2.147 79 G HA2 -0.115 3.846 3.960 0.001 0.000 0.244 79 G HA3 -0.115 3.846 3.960 0.001 0.000 0.244 79 G C 0.326 175.199 174.900 -0.046 0.000 1.005 79 G CA 0.542 45.605 45.100 -0.062 0.000 0.713 79 G HN 0.843 nan 8.290 nan 0.000 0.515 80 G N -1.497 107.267 108.800 -0.060 0.000 2.359 80 G HA2 0.493 4.454 3.960 0.001 0.000 0.314 80 G HA3 0.493 4.454 3.960 0.001 0.000 0.314 80 G C -1.111 173.789 174.900 -0.000 0.000 1.364 80 G CA -0.122 44.966 45.100 -0.019 0.000 0.978 80 G HN 1.399 nan 8.290 nan 0.000 0.615 81 I N -0.331 120.259 120.570 0.033 0.000 2.969 81 I HA 0.598 4.769 4.170 0.001 0.000 0.307 81 I C -1.169 174.984 176.117 0.060 0.000 1.149 81 I CA -1.001 60.337 61.300 0.063 0.000 1.008 81 I CB 2.196 40.232 38.000 0.061 0.000 1.232 81 I HN 0.626 nan 8.210 nan 0.000 0.435 82 D N 2.387 122.835 120.400 0.080 0.000 2.387 82 D HA 0.342 4.983 4.640 0.001 0.000 0.255 82 D C -0.486 175.849 176.300 0.058 0.000 1.081 82 D CA 0.048 54.102 54.000 0.090 0.000 0.994 82 D CB 1.805 42.708 40.800 0.173 0.000 1.127 82 D HN 0.624 nan 8.370 nan 0.000 0.513 83 T N -1.248 113.344 114.554 0.064 0.000 2.788 83 T HA 0.146 4.496 4.350 0.001 0.000 0.287 83 T C 1.105 175.837 174.700 0.054 0.000 1.007 83 T CA -0.393 61.733 62.100 0.044 0.000 1.005 83 T CB 1.182 70.076 68.868 0.044 0.000 1.012 83 T HN 0.337 nan 8.240 nan 0.000 0.530 84 E N 0.765 120.983 120.200 0.030 0.000 2.106 84 E HA -0.013 4.337 4.350 0.001 0.000 0.192 84 E C 2.236 178.882 176.600 0.078 0.000 0.984 84 E CA 1.519 57.942 56.400 0.038 0.000 0.806 84 E CB -0.847 28.865 29.700 0.019 0.000 0.750 84 E HN 0.784 nan 8.360 nan 0.000 0.458 85 A N 0.470 123.330 122.820 0.067 0.000 1.873 85 A HA -0.185 4.136 4.320 0.001 0.000 0.215 85 A C 2.167 179.797 177.584 0.076 0.000 1.186 85 A CA 1.789 53.866 52.037 0.067 0.000 0.616 85 A CB -0.833 18.197 19.000 0.050 0.000 0.823 85 A HN 0.346 nan 8.150 nan 0.000 0.442 86 N N -2.371 116.378 118.700 0.082 0.000 2.331 86 N HA -0.075 4.665 4.740 0.001 0.000 0.180 86 N C 0.058 175.639 175.510 0.118 0.000 1.019 86 N CA 0.863 53.960 53.050 0.079 0.000 0.881 86 N CB -0.135 38.396 38.487 0.072 0.000 0.972 86 N HN 0.581 nan 8.380 nan 0.000 0.435 87 Y N -0.010 120.303 120.300 0.021 0.000 2.592 87 Y HA 0.360 4.911 4.550 0.001 0.000 0.354 87 Y C -2.587 173.334 175.900 0.034 0.000 1.063 87 Y CA -2.728 55.386 58.100 0.023 0.000 1.205 87 Y CB 1.132 39.604 38.460 0.020 0.000 1.106 87 Y HN 0.006 nan 8.280 nan 0.000 0.649 88 P HA -0.119 nan 4.420 nan 0.000 0.269 88 P C -1.209 176.232 177.300 0.235 0.000 1.211 88 P CA 0.525 63.747 63.100 0.204 0.000 0.781 88 P CB 0.588 32.374 31.700 0.143 0.000 0.877 89 Y N 1.854 122.192 120.300 0.065 0.000 2.313 89 Y HA 0.165 4.716 4.550 0.001 0.000 0.332 89 Y C 1.247 177.192 175.900 0.075 0.000 1.071 89 Y CA 0.050 58.181 58.100 0.052 0.000 1.169 89 Y CB 0.927 39.438 38.460 0.084 0.000 1.192 89 Y HN 0.232 nan 8.280 nan 0.000 0.487 90 K N 4.214 124.346 120.400 -0.446 0.000 2.425 90 K HA 0.289 4.609 4.320 0.001 0.000 0.201 90 K C 0.427 176.712 176.600 -0.526 0.000 1.128 90 K CA 0.541 56.628 56.287 -0.333 0.000 1.000 90 K CB 0.683 33.088 32.500 -0.159 0.000 0.961 90 K HN 0.792 nan 8.250 nan 0.000 0.555 91 A N 1.402 123.545 122.820 -1.129 0.000 2.846 91 A HA -0.131 4.190 4.320 0.001 0.000 0.287 91 A C -0.026 177.403 177.584 -0.258 0.000 1.469 91 A CA 0.848 52.466 52.037 -0.697 0.000 0.757 91 A CB -1.942 16.883 19.000 -0.292 0.000 1.033 91 A HN 0.214 nan 8.150 nan 0.000 0.516 92 V N -0.540 119.240 119.914 -0.222 0.000 2.871 92 V HA 0.460 4.581 4.120 0.001 0.000 0.283 92 V C -0.208 175.851 176.094 -0.058 0.000 1.422 92 V CA 0.302 62.550 62.300 -0.087 0.000 0.943 92 V CB 1.640 33.421 31.823 -0.069 0.000 1.125 92 V HN 1.243 nan 8.190 nan 0.000 0.440 93 Q N 3.309 123.106 119.800 -0.004 0.000 2.395 93 Q HA 0.590 4.931 4.340 0.001 0.000 0.271 93 Q C 0.097 176.106 176.000 0.015 0.000 1.026 93 Q CA 0.937 56.751 55.803 0.018 0.000 0.900 93 Q CB 1.281 30.042 28.738 0.040 0.000 1.266 93 Q HN 1.189 nan 8.270 nan 0.000 0.430 94 G N 2.715 111.536 108.800 0.034 0.000 2.694 94 G HA2 0.510 4.471 3.960 0.001 0.000 0.290 94 G HA3 0.510 4.471 3.960 0.001 0.000 0.290 94 G C -2.847 172.084 174.900 0.052 0.000 1.386 94 G CA -1.217 43.907 45.100 0.040 0.000 0.872 94 G HN 0.618 nan 8.290 nan 0.000 0.475 95 P HA 0.144 nan 4.420 nan 0.000 0.267 95 P C 0.283 177.628 177.300 0.074 0.000 1.200 95 P CA -0.097 63.027 63.100 0.039 0.000 0.772 95 P CB 0.957 32.669 31.700 0.020 0.000 0.855 96 c N 6.065 124.712 118.600 0.079 0.000 2.610 96 c HA 0.140 4.710 4.570 0.001 0.000 0.382 96 c C 1.087 175.243 174.090 0.110 0.000 1.287 96 c CA -0.588 55.821 56.329 0.134 0.000 1.640 96 c CB -1.550 41.023 42.510 0.105 0.000 2.335 96 c HN 0.458 nan 8.230 nan 0.000 0.577 97 R N 4.646 125.206 120.500 0.100 0.000 2.583 97 R HA 0.568 4.909 4.340 0.001 0.000 0.268 97 R C 0.503 176.802 176.300 -0.003 0.000 1.101 97 R CA -0.205 55.861 56.100 -0.056 0.000 1.180 97 R CB 0.471 30.579 30.300 -0.321 0.000 1.128 97 R HN 0.830 nan 8.270 nan 0.000 0.568 98 A N 0.546 123.342 122.820 -0.039 0.000 2.425 98 A HA 0.517 4.838 4.320 0.001 0.000 0.242 98 A C -0.327 177.257 177.584 0.001 0.000 1.077 98 A CA 0.104 52.144 52.037 0.005 0.000 0.781 98 A CB 0.375 19.367 19.000 -0.012 0.000 1.020 98 A HN 0.765 nan 8.150 nan 0.000 0.494 99 A N 1.863 124.726 122.820 0.071 0.000 2.547 99 A HA 0.603 4.924 4.320 0.001 0.000 0.297 99 A C -0.461 177.175 177.584 0.087 0.000 1.056 99 A CA -0.797 51.305 52.037 0.108 0.000 0.688 99 A CB 0.885 20.051 19.000 0.276 0.000 1.282 99 A HN 0.784 nan 8.150 nan 0.000 0.400 100 K N 1.120 121.562 120.400 0.071 0.000 2.295 100 K HA 0.223 4.544 4.320 0.001 0.000 0.270 100 K C -0.490 176.144 176.600 0.058 0.000 1.011 100 K CA 0.152 56.470 56.287 0.051 0.000 0.953 100 K CB 0.704 33.228 32.500 0.040 0.000 0.956 100 K HN 0.538 nan 8.250 nan 0.000 0.477 101 K N 2.500 122.923 120.400 0.039 0.000 2.229 101 K HA 0.079 4.400 4.320 0.001 0.000 0.247 101 K C 0.618 177.234 176.600 0.026 0.000 1.117 101 K CA -0.277 56.029 56.287 0.031 0.000 1.036 101 K CB 0.510 33.019 32.500 0.015 0.000 1.654 101 K HN 0.309 nan 8.250 nan 0.000 0.405 102 V N 0.870 120.804 119.914 0.032 0.000 2.488 102 V HA -0.064 4.056 4.120 0.001 0.000 0.246 102 V C 0.864 176.970 176.094 0.020 0.000 1.046 102 V CA 0.792 63.108 62.300 0.026 0.000 1.053 102 V CB 0.074 31.916 31.823 0.031 0.000 0.679 102 V HN 0.300 nan 8.190 nan 0.000 0.458 103 V N 0.641 120.567 119.914 0.021 0.000 2.656 103 V HA 0.501 4.622 4.120 0.001 0.000 0.307 103 V C -0.335 175.768 176.094 0.016 0.000 1.051 103 V CA -0.812 61.498 62.300 0.017 0.000 0.893 103 V CB 2.104 33.937 31.823 0.017 0.000 0.999 103 V HN 0.330 nan 8.190 nan 0.000 0.426 104 R N 4.242 124.749 120.500 0.011 0.000 2.778 104 R HA 0.838 5.178 4.340 0.001 0.000 0.277 104 R C -1.067 175.239 176.300 0.010 0.000 0.977 104 R CA -0.741 55.364 56.100 0.008 0.000 0.950 104 R CB 2.496 32.797 30.300 0.001 0.000 1.165 104 R HN 0.801 nan 8.270 nan 0.000 0.474 105 I N -2.147 118.431 120.570 0.013 0.000 2.865 105 I HA 0.428 4.599 4.170 0.001 0.000 0.302 105 I C -0.360 175.758 176.117 0.002 0.000 1.140 105 I CA -0.893 60.413 61.300 0.011 0.000 1.021 105 I CB 2.658 40.675 38.000 0.027 0.000 1.233 105 I HN 0.427 nan 8.210 nan 0.000 0.427 106 D N 2.703 123.094 120.400 -0.015 0.000 2.327 106 D HA 0.322 4.963 4.640 0.001 0.000 0.205 106 D C 0.807 177.079 176.300 -0.047 0.000 0.989 106 D CA 0.793 54.776 54.000 -0.027 0.000 0.873 106 D CB 1.150 41.930 40.800 -0.033 0.000 0.955 106 D HN 0.883 nan 8.370 nan 0.000 0.515 107 G N -0.279 108.484 108.800 -0.061 0.000 2.435 107 G HA2 0.435 4.395 3.960 0.001 0.000 0.296 107 G HA3 0.435 4.395 3.960 0.001 0.000 0.296 107 G C -2.103 172.712 174.900 -0.141 0.000 1.240 107 G CA -0.630 44.397 45.100 -0.122 0.000 0.872 107 G HN 0.122 nan 8.290 nan 0.000 0.480 108 Y N -1.339 118.800 120.300 -0.267 0.000 2.604 108 Y HA 0.836 5.387 4.550 0.001 0.000 0.331 108 Y C -1.237 174.461 175.900 -0.336 0.000 1.158 108 Y CA -1.518 56.312 58.100 -0.449 0.000 1.056 108 Y CB 1.213 39.286 38.460 -0.645 0.000 1.330 108 Y HN 0.612 nan 8.280 nan 0.000 0.457 109 K N 1.543 121.736 120.400 -0.345 0.000 2.469 109 K HA 0.677 4.998 4.320 0.001 0.000 0.254 109 K C -0.552 175.930 176.600 -0.196 0.000 0.939 109 K CA -0.958 55.148 56.287 -0.302 0.000 0.812 109 K CB 2.827 35.070 32.500 -0.429 0.000 1.301 109 K HN 1.064 nan 8.250 nan 0.000 0.433 110 G N 0.707 109.499 108.800 -0.012 0.000 2.451 110 G HA2 0.458 4.419 3.960 0.001 0.000 0.303 110 G HA3 0.458 4.419 3.960 0.001 0.000 0.303 110 G C -0.637 174.160 174.900 -0.172 0.000 1.166 110 G CA -0.469 44.416 45.100 -0.359 0.000 0.884 110 G HN 0.255 nan 8.290 nan 0.000 0.514 111 V N 2.379 122.197 119.914 -0.159 0.000 2.481 111 V HA 0.266 4.387 4.120 0.001 0.000 0.286 111 V C -1.830 174.243 176.094 -0.035 0.000 1.042 111 V CA -1.374 60.925 62.300 -0.002 0.000 0.928 111 V CB 1.729 33.572 31.823 0.034 0.000 0.986 111 V HN 0.568 nan 8.190 nan 0.000 0.462 112 P HA -0.001 nan 4.420 nan 0.000 0.263 112 P C -0.241 177.077 177.300 0.031 0.000 1.175 112 P CA 0.430 63.489 63.100 -0.068 0.000 0.761 112 P CB 0.059 31.740 31.700 -0.033 0.000 0.794 113 H N 1.208 120.255 119.070 -0.039 0.000 2.790 113 H HA 0.043 4.599 4.556 0.001 0.000 0.358 113 H C 0.546 175.869 175.328 -0.008 0.000 1.103 113 H CA -0.676 55.355 56.048 -0.030 0.000 1.426 113 H CB 0.082 29.834 29.762 -0.018 0.000 1.424 113 H HN 0.515 nan 8.280 nan 0.000 0.599 114 c N 2.841 121.517 118.600 0.126 0.000 4.028 114 c HA -0.185 4.386 4.570 0.001 0.000 0.300 114 c C 0.586 174.721 174.090 0.075 0.000 1.399 114 c CA 0.487 56.865 56.329 0.082 0.000 2.051 114 c CB -2.469 40.086 42.510 0.076 0.000 1.318 114 c HN 0.788 nan 8.230 nan 0.000 0.696 115 N N 0.041 118.784 118.700 0.072 0.000 2.727 115 N HA 0.168 4.908 4.740 0.001 0.000 0.252 115 N C 0.838 176.401 175.510 0.088 0.000 1.283 115 N CA -0.411 52.679 53.050 0.066 0.000 0.782 115 N CB 0.667 39.181 38.487 0.045 0.000 1.199 115 N HN 0.578 nan 8.380 nan 0.000 0.520 116 E N 0.379 120.660 120.200 0.135 0.000 2.333 116 E HA -0.164 4.187 4.350 0.001 0.000 0.198 116 E C 1.087 177.818 176.600 0.218 0.000 1.007 116 E CA 0.486 57.042 56.400 0.259 0.000 0.845 116 E CB 0.323 30.237 29.700 0.356 0.000 0.766 116 E HN 0.581 nan 8.360 nan 0.000 0.507 117 N N 0.825 119.585 118.700 0.099 0.000 2.171 117 N HA -0.100 4.640 4.740 0.001 0.000 0.184 117 N C 1.870 177.406 175.510 0.045 0.000 1.021 117 N CA 1.003 54.077 53.050 0.041 0.000 0.854 117 N CB 0.087 38.583 38.487 0.014 0.000 0.994 117 N HN 0.068 nan 8.380 nan 0.000 0.426 118 A N 1.077 123.926 122.820 0.049 0.000 2.015 118 A HA -0.085 4.236 4.320 0.001 0.000 0.219 118 A C 2.059 179.668 177.584 0.041 0.000 1.163 118 A CA 0.698 52.757 52.037 0.037 0.000 0.646 118 A CB -0.456 18.564 19.000 0.032 0.000 0.806 118 A HN 0.344 nan 8.150 nan 0.000 0.448 119 L N -0.186 121.075 121.223 0.063 0.000 2.131 119 L HA 0.011 4.351 4.340 0.001 0.000 0.206 119 L C 2.202 179.138 176.870 0.109 0.000 1.087 119 L CA 2.321 57.171 54.840 0.017 0.000 0.767 119 L CB -0.600 41.394 42.059 -0.110 0.000 0.917 119 L HN 0.450 nan 8.230 nan 0.000 0.441 120 K N -0.438 120.104 120.400 0.236 0.000 2.097 120 K HA -0.216 4.105 4.320 0.001 0.000 0.206 120 K C 2.034 178.662 176.600 0.047 0.000 1.049 120 K CA 1.589 57.914 56.287 0.064 0.000 0.933 120 K CB 0.024 32.368 32.500 -0.259 0.000 0.717 120 K HN 0.276 nan 8.250 nan 0.000 0.442 121 K N -0.027 120.396 120.400 0.038 0.000 2.057 121 K HA -0.070 4.251 4.320 0.001 0.000 0.206 121 K C 2.143 178.756 176.600 0.021 0.000 1.050 121 K CA 1.192 57.504 56.287 0.041 0.000 0.935 121 K CB -0.133 32.377 32.500 0.017 0.000 0.715 121 K HN 0.194 nan 8.250 nan 0.000 0.439 122 A N 0.989 123.784 122.820 -0.042 0.000 1.858 122 A HA -0.126 4.195 4.320 0.001 0.000 0.216 122 A C 2.376 179.881 177.584 -0.131 0.000 1.190 122 A CA 1.473 53.364 52.037 -0.243 0.000 0.617 122 A CB -0.790 18.047 19.000 -0.272 0.000 0.827 122 A HN 0.069 nan 8.150 nan 0.000 0.443 123 V N 0.034 120.000 119.914 0.086 0.000 2.490 123 V HA -0.240 3.881 4.120 0.001 0.000 0.250 123 V C 2.970 179.359 176.094 0.492 0.000 1.061 123 V CA 1.719 64.196 62.300 0.294 0.000 1.064 123 V CB -1.156 30.961 31.823 0.489 0.000 0.670 123 V HN 0.618 nan 8.190 nan 0.000 0.461 124 A N -0.922 122.164 122.820 0.444 0.000 2.019 124 A HA -0.188 4.133 4.320 0.001 0.000 0.219 124 A C 2.463 180.301 177.584 0.424 0.000 1.164 124 A CA 2.223 54.514 52.037 0.422 0.000 0.644 124 A CB -0.377 18.807 19.000 0.308 0.000 0.805 124 A HN 0.510 nan 8.150 nan 0.000 0.449 125 S N -1.318 114.538 115.700 0.259 0.000 2.427 125 S HA 0.075 4.546 4.470 0.001 0.000 0.224 125 S C 0.640 175.237 174.600 -0.005 0.000 1.047 125 S CA 0.832 59.124 58.200 0.153 0.000 0.953 125 S CB 0.069 63.237 63.200 -0.053 0.000 0.824 125 S HN 0.849 nan 8.310 nan 0.000 0.502 126 Q N -0.271 119.427 119.800 -0.170 0.000 2.594 126 Q HA 0.338 4.679 4.340 0.001 0.000 0.278 126 Q C -3.638 172.149 176.000 -0.355 0.000 0.961 126 Q CA -2.059 53.387 55.803 -0.594 0.000 0.844 126 Q CB 0.340 28.814 28.738 -0.439 0.000 1.475 126 Q HN -0.119 nan 8.270 nan 0.000 0.389 127 P HA 0.117 nan 4.420 nan 0.000 0.263 127 P C -0.817 176.460 177.300 -0.037 0.000 1.175 127 P CA 0.715 63.752 63.100 -0.105 0.000 0.761 127 P CB 0.546 32.186 31.700 -0.099 0.000 0.794 128 S N 1.125 116.832 115.700 0.010 0.000 2.542 128 S HA 0.480 4.950 4.470 0.001 0.000 0.293 128 S C -0.258 174.311 174.600 -0.051 0.000 1.089 128 S CA -0.816 57.401 58.200 0.029 0.000 0.961 128 S CB 1.311 64.534 63.200 0.038 0.000 1.062 128 S HN 0.340 nan 8.310 nan 0.000 0.483 129 V N 1.206 121.054 119.914 -0.110 0.000 2.649 129 V HA 0.858 4.979 4.120 0.001 0.000 0.292 129 V C 0.018 175.877 176.094 -0.392 0.000 1.055 129 V CA -0.534 61.540 62.300 -0.378 0.000 1.023 129 V CB 0.485 31.800 31.823 -0.846 0.000 0.992 129 V HN 0.743 nan 8.190 nan 0.000 0.480 130 V N 0.928 120.667 119.914 -0.290 0.000 3.078 130 V HA 1.018 5.138 4.120 0.001 0.000 0.311 130 V C -0.020 176.155 176.094 0.134 0.000 1.138 130 V CA -0.523 61.726 62.300 -0.085 0.000 1.007 130 V CB 1.431 33.176 31.823 -0.129 0.000 1.045 130 V HN 1.658 nan 8.190 nan 0.000 0.432 131 A N 4.204 127.156 122.820 0.220 0.000 2.304 131 A HA 0.950 5.271 4.320 0.001 0.000 0.323 131 A C -0.333 177.270 177.584 0.031 0.000 1.195 131 A CA -0.599 51.545 52.037 0.179 0.000 0.826 131 A CB 0.646 19.733 19.000 0.144 0.000 1.184 131 A HN 1.761 nan 8.150 nan 0.000 0.496 132 I N -1.030 119.529 120.570 -0.017 0.000 3.108 132 I HA 0.582 4.753 4.170 0.001 0.000 0.312 132 I C -0.972 175.080 176.117 -0.108 0.000 1.095 132 I CA -0.965 60.289 61.300 -0.077 0.000 1.000 132 I CB 2.225 40.138 38.000 -0.146 0.000 1.229 132 I HN 0.461 nan 8.210 nan 0.000 0.454 133 D N 3.288 123.604 120.400 -0.141 0.000 2.380 133 D HA 0.442 5.083 4.640 0.001 0.000 0.230 133 D C -0.028 176.088 176.300 -0.307 0.000 1.154 133 D CA -0.229 53.691 54.000 -0.133 0.000 0.859 133 D CB 1.746 42.508 40.800 -0.063 0.000 1.045 133 D HN 0.760 nan 8.370 nan 0.000 0.495 134 A N 3.016 125.642 122.820 -0.323 0.000 2.713 134 A HA 0.146 4.466 4.320 0.001 0.000 0.296 134 A C 1.319 178.858 177.584 -0.075 0.000 1.255 134 A CA -0.179 51.540 52.037 -0.530 0.000 0.955 134 A CB -0.144 18.538 19.000 -0.530 0.000 1.149 134 A HN 0.455 nan 8.150 nan 0.000 0.538 135 S N -0.302 115.376 115.700 -0.036 0.000 2.548 135 S HA 0.072 4.542 4.470 0.001 0.000 0.215 135 S C 1.002 175.644 174.600 0.070 0.000 0.976 135 S CA 0.422 58.637 58.200 0.025 0.000 0.908 135 S CB -0.522 62.683 63.200 0.008 0.000 0.781 135 S HN 0.798 nan 8.310 nan 0.000 0.519 136 S N 1.919 117.693 115.700 0.122 0.000 2.565 136 S HA 0.287 4.758 4.470 0.001 0.000 0.276 136 S C 1.018 175.730 174.600 0.187 0.000 1.326 136 S CA -0.528 57.774 58.200 0.169 0.000 1.045 136 S CB 1.257 64.601 63.200 0.240 0.000 0.918 136 S HN 0.577 nan 8.310 nan 0.000 0.505 137 K N 2.110 122.594 120.400 0.139 0.000 2.097 137 K HA -0.226 4.095 4.320 0.001 0.000 0.206 137 K C 1.638 178.340 176.600 0.170 0.000 1.049 137 K CA 1.548 57.886 56.287 0.084 0.000 0.933 137 K CB -0.428 32.156 32.500 0.140 0.000 0.717 137 K HN 0.580 nan 8.250 nan 0.000 0.442 138 Q N 0.377 120.349 119.800 0.287 0.000 2.096 138 Q HA -0.116 4.225 4.340 0.001 0.000 0.204 138 Q C 1.858 178.078 176.000 0.367 0.000 0.982 138 Q CA 2.004 58.040 55.803 0.389 0.000 0.850 138 Q CB -0.437 28.602 28.738 0.501 0.000 0.901 138 Q HN 0.464 nan 8.270 nan 0.000 0.422 139 F N 0.962 121.019 119.950 0.178 0.000 2.113 139 F HA -0.195 4.333 4.527 0.001 0.000 0.297 139 F C 1.971 177.943 175.800 0.286 0.000 1.103 139 F CA 1.506 59.478 58.000 -0.047 0.000 1.248 139 F CB -0.048 38.934 39.000 -0.030 0.000 0.999 139 F HN 0.035 nan 8.300 nan 0.000 0.475 140 Q N -1.165 118.861 119.800 0.375 0.000 2.291 140 Q HA -0.179 4.161 4.340 0.001 0.000 0.206 140 Q C 0.885 177.066 176.000 0.302 0.000 0.976 140 Q CA 1.195 57.184 55.803 0.310 0.000 0.875 140 Q CB -0.186 28.508 28.738 -0.073 0.000 0.927 140 Q HN 0.493 nan 8.270 nan 0.000 0.450 141 H N -1.475 117.764 119.070 0.281 0.000 2.505 141 H HA 0.065 4.622 4.556 0.001 0.000 0.286 141 H C -0.706 174.637 175.328 0.025 0.000 1.072 141 H CA -0.499 55.642 56.048 0.154 0.000 1.141 141 H CB -0.399 29.427 29.762 0.106 0.000 1.550 141 H HN 0.213 nan 8.280 nan 0.000 0.547 142 Y N 1.818 122.052 120.300 -0.109 0.000 2.597 142 Y HA -0.010 4.541 4.550 0.001 0.000 0.336 142 Y C 1.035 176.611 175.900 -0.541 0.000 1.216 142 Y CA 0.863 58.732 58.100 -0.386 0.000 1.463 142 Y CB 0.704 38.729 38.460 -0.727 0.000 1.303 142 Y HN -0.059 nan 8.280 nan 0.000 0.576 143 K N 1.883 121.608 120.400 -1.125 0.000 2.556 143 K HA 0.199 4.519 4.320 0.001 0.000 0.201 143 K C -0.713 175.255 176.600 -1.053 0.000 1.423 143 K CA 0.695 56.445 56.287 -0.894 0.000 1.010 143 K CB 0.573 32.812 32.500 -0.436 0.000 1.409 143 K HN 0.748 nan 8.250 nan 0.000 0.538 144 S N -1.388 113.617 115.700 -1.158 0.000 2.636 144 S HA 0.654 5.125 4.470 0.001 0.000 0.266 144 S C -0.275 174.143 174.600 -0.304 0.000 1.147 144 S CA -0.322 57.482 58.200 -0.660 0.000 0.815 144 S CB 1.432 64.434 63.200 -0.330 0.000 1.119 144 S HN 0.437 nan 8.310 nan 0.000 0.470 145 G N 0.064 108.819 108.800 -0.074 0.000 2.756 145 G HA2 -0.016 3.945 3.960 0.001 0.000 0.678 145 G HA3 -0.016 3.945 3.960 0.001 0.000 0.678 145 G C -0.807 174.185 174.900 0.153 0.000 1.349 145 G CA -0.502 44.620 45.100 0.035 0.000 0.847 145 G HN 1.330 nan 8.290 nan 0.000 0.548 146 I N 1.063 121.680 120.570 0.078 0.000 2.329 146 I HA 0.247 4.417 4.170 0.001 0.000 0.295 146 I C 0.800 177.037 176.117 0.199 0.000 1.109 146 I CA -0.350 60.991 61.300 0.069 0.000 1.297 146 I CB 0.191 38.218 38.000 0.045 0.000 1.433 146 I HN 0.442 nan 8.210 nan 0.000 0.509 147 F N 6.286 126.284 119.950 0.081 0.000 2.607 147 F HA -0.006 4.522 4.527 0.001 0.000 0.374 147 F C 1.343 177.210 175.800 0.112 0.000 1.104 147 F CA 0.292 58.349 58.000 0.095 0.000 1.296 147 F CB 0.789 39.766 39.000 -0.039 0.000 1.085 147 F HN 0.530 nan 8.300 nan 0.000 0.584 148 S N 2.727 118.128 115.700 -0.497 0.000 2.960 148 S HA 0.618 5.088 4.470 0.001 0.000 0.256 148 S C 0.216 174.532 174.600 -0.474 0.000 1.017 148 S CA -0.016 57.998 58.200 -0.309 0.000 1.144 148 S CB -0.259 62.865 63.200 -0.127 0.000 1.109 148 S HN 1.560 nan 8.310 nan 0.000 0.638 149 G N 1.922 110.041 108.800 -1.136 0.000 2.343 149 G HA2 0.210 4.171 3.960 0.001 0.000 0.465 149 G HA3 0.210 4.171 3.960 0.001 0.000 0.465 149 G C -3.532 171.079 174.900 -0.482 0.000 1.282 149 G CA -0.492 44.229 45.100 -0.632 0.000 0.996 149 G HN 0.264 nan 8.290 nan 0.000 0.521 150 P HA 0.688 nan 4.420 nan 0.000 0.281 150 P C -0.155 177.279 177.300 0.223 0.000 1.264 150 P CA 0.078 63.214 63.100 0.060 0.000 0.824 150 P CB 1.507 33.252 31.700 0.076 0.000 1.092 151 c N -1.999 116.704 118.600 0.172 0.000 3.274 151 c HA 0.692 5.263 4.570 0.001 0.000 0.415 151 c C 0.419 174.570 174.090 0.102 0.000 1.009 151 c CA -0.579 55.860 56.329 0.183 0.000 1.163 151 c CB 0.972 43.648 42.510 0.278 0.000 1.549 151 c HN 0.741 nan 8.230 nan 0.000 0.599 152 G N 1.306 110.147 108.800 0.068 0.000 2.508 152 G HA2 0.578 4.539 3.960 0.001 0.000 0.278 152 G HA3 0.578 4.539 3.960 0.001 0.000 0.278 152 G C 0.692 175.609 174.900 0.028 0.000 1.389 152 G CA 0.362 45.488 45.100 0.043 0.000 1.050 152 G HN 1.848 nan 8.290 nan 0.000 0.522 153 T N -2.571 111.994 114.554 0.017 0.000 3.228 153 T HA 0.327 4.678 4.350 0.001 0.000 0.278 153 T C 0.345 175.040 174.700 -0.008 0.000 1.014 153 T CA -0.355 61.749 62.100 0.007 0.000 0.904 153 T CB -0.069 68.807 68.868 0.013 0.000 1.110 153 T HN 0.277 nan 8.240 nan 0.000 0.541 154 K N 2.341 122.735 120.400 -0.010 0.000 2.338 154 K HA 0.316 4.636 4.320 0.001 0.000 0.290 154 K C -0.170 176.413 176.600 -0.027 0.000 1.069 154 K CA -0.310 55.967 56.287 -0.017 0.000 0.941 154 K CB 0.601 33.094 32.500 -0.012 0.000 1.023 154 K HN 0.431 nan 8.250 nan 0.000 0.477 155 L N 4.392 125.595 121.223 -0.033 0.000 2.500 155 L HA -0.025 4.316 4.340 0.001 0.000 0.272 155 L C 0.814 177.661 176.870 -0.037 0.000 1.149 155 L CA 0.135 54.952 54.840 -0.040 0.000 0.897 155 L CB -0.347 41.680 42.059 -0.053 0.000 1.178 155 L HN 0.796 nan 8.230 nan 0.000 0.473 156 N N -0.014 118.676 118.700 -0.016 0.000 1.986 156 N HA 0.036 4.776 4.740 0.001 0.000 0.227 156 N C -0.214 175.356 175.510 0.100 0.000 1.387 156 N CA -0.441 52.618 53.050 0.014 0.000 0.810 156 N CB 0.363 38.856 38.487 0.010 0.000 1.140 156 N HN 0.562 nan 8.380 nan 0.000 0.504 157 H N -0.280 118.753 119.070 -0.061 0.000 2.877 157 H HA 0.697 5.254 4.556 0.001 0.000 0.347 157 H C -0.846 174.472 175.328 -0.017 0.000 1.042 157 H CA -0.738 55.281 56.048 -0.049 0.000 1.276 157 H CB 1.687 31.384 29.762 -0.109 0.000 1.681 157 H HN 0.253 nan 8.280 nan 0.000 0.521 158 G N 3.538 112.113 108.800 -0.375 0.000 2.322 158 G HA2 0.549 4.510 3.960 0.001 0.000 0.309 158 G HA3 0.549 4.510 3.960 0.001 0.000 0.309 158 G C -0.616 174.069 174.900 -0.360 0.000 1.121 158 G CA 0.023 45.073 45.100 -0.083 0.000 0.886 158 G HN 0.651 nan 8.290 nan 0.000 0.447 159 V N -0.007 119.786 119.914 -0.202 0.000 3.105 159 V HA 0.863 4.984 4.120 0.001 0.000 0.311 159 V C -0.589 175.424 176.094 -0.135 0.000 1.282 159 V CA -1.094 61.076 62.300 -0.216 0.000 1.065 159 V CB 1.568 33.285 31.823 -0.177 0.000 1.136 159 V HN 0.550 nan 8.190 nan 0.000 0.469 160 V N 0.894 120.757 119.914 -0.085 0.000 2.656 160 V HA 0.529 4.650 4.120 0.001 0.000 0.307 160 V C -0.427 175.694 176.094 0.045 0.000 1.051 160 V CA -0.375 61.901 62.300 -0.039 0.000 0.893 160 V CB 1.675 33.491 31.823 -0.011 0.000 0.999 160 V HN 0.744 nan 8.190 nan 0.000 0.426 161 I N 4.578 125.171 120.570 0.040 0.000 2.325 161 I HA 0.210 4.381 4.170 0.001 0.000 0.291 161 I C 0.899 177.153 176.117 0.228 0.000 1.019 161 I CA -0.187 61.194 61.300 0.134 0.000 1.302 161 I CB 1.708 39.713 38.000 0.009 0.000 1.401 161 I HN 0.633 nan 8.210 nan 0.000 0.485 162 V N 2.649 122.755 119.914 0.320 0.000 3.578 162 V HA 0.664 4.785 4.120 0.001 0.000 0.290 162 V C 0.579 176.947 176.094 0.456 0.000 1.376 162 V CA 0.306 62.834 62.300 0.381 0.000 1.083 162 V CB -0.353 31.681 31.823 0.352 0.000 0.911 162 V HN 0.890 nan 8.190 nan 0.000 0.433 163 G N 0.018 109.076 108.800 0.431 0.000 2.315 163 G HA2 0.506 4.466 3.960 0.001 0.000 0.294 163 G HA3 0.506 4.466 3.960 0.001 0.000 0.294 163 G C -1.755 173.438 174.900 0.490 0.000 1.300 163 G CA -0.167 45.124 45.100 0.318 0.000 0.843 163 G HN 1.028 nan 8.290 nan 0.000 0.527 164 Y N -2.623 117.859 120.300 0.304 0.000 2.519 164 Y HA 0.815 5.366 4.550 0.001 0.000 0.336 164 Y C -0.371 175.572 175.900 0.072 0.000 1.089 164 Y CA -1.727 56.466 58.100 0.156 0.000 1.025 164 Y CB 1.134 39.576 38.460 -0.030 0.000 1.318 164 Y HN 0.804 nan 8.280 nan 0.000 0.452 165 W N 3.187 124.263 121.300 -0.372 0.000 4.187 165 W HA 0.294 4.955 4.660 0.001 0.000 0.641 165 W C 0.720 176.945 176.519 -0.491 0.000 3.211 165 W CA -0.083 56.962 57.345 -0.499 0.000 1.093 165 W CB 0.877 29.939 29.460 -0.664 0.000 2.402 165 W HN 0.667 nan 8.180 nan 0.000 0.443 166 K N 0.624 120.786 120.400 -0.397 0.000 1.970 166 K HA -0.209 4.111 4.320 0.001 0.000 0.225 166 K C 0.713 177.150 176.600 -0.271 0.000 1.045 166 K CA 2.293 58.416 56.287 -0.273 0.000 1.002 166 K CB -0.584 31.892 32.500 -0.040 0.000 0.743 166 K HN 0.206 nan 8.250 nan 0.000 0.445 167 D N -0.941 119.320 120.400 -0.232 0.000 2.720 167 D HA 0.083 4.724 4.640 0.001 0.000 0.285 167 D C -0.595 175.667 176.300 -0.064 0.000 1.359 167 D CA -0.549 53.369 54.000 -0.137 0.000 0.818 167 D CB -0.269 40.523 40.800 -0.014 0.000 1.108 167 D HN 0.456 nan 8.370 nan 0.000 0.474 168 Y N -3.506 116.750 120.300 -0.073 0.000 2.655 168 Y HA 0.738 5.289 4.550 0.001 0.000 0.336 168 Y C -1.415 174.443 175.900 -0.069 0.000 1.154 168 Y CA -1.980 56.088 58.100 -0.054 0.000 1.055 168 Y CB 0.693 39.216 38.460 0.105 0.000 1.295 168 Y HN -0.203 nan 8.280 nan 0.000 0.465 169 W N 1.477 123.066 121.300 0.483 0.000 2.516 169 W HA 0.709 5.370 4.660 0.001 0.000 0.343 169 W C -0.910 175.886 176.519 0.461 0.000 1.094 169 W CA -0.869 56.717 57.345 0.401 0.000 1.250 169 W CB 1.621 31.248 29.460 0.278 0.000 1.308 169 W HN 0.311 nan 8.180 nan 0.000 0.588 170 I N 3.638 124.601 120.570 0.656 0.000 2.306 170 I HA 0.188 4.358 4.170 0.001 0.000 0.288 170 I C -0.500 175.869 176.117 0.419 0.000 1.036 170 I CA -0.708 60.863 61.300 0.453 0.000 1.221 170 I CB 0.135 38.327 38.000 0.319 0.000 1.385 170 I HN -0.037 nan 8.210 nan 0.000 0.472 171 V N 6.858 127.004 119.914 0.387 0.000 2.427 171 V HA 0.393 4.514 4.120 0.001 0.000 0.286 171 V C 0.306 176.603 176.094 0.338 0.000 1.034 171 V CA -0.761 61.729 62.300 0.316 0.000 0.893 171 V CB 1.691 33.659 31.823 0.241 0.000 0.982 171 V HN 0.687 nan 8.190 nan 0.000 0.452 172 R N 4.169 124.784 120.500 0.192 0.000 2.207 172 R HA 0.381 4.722 4.340 0.001 0.000 0.334 172 R C -0.257 175.916 176.300 -0.212 0.000 1.013 172 R CA -0.214 55.803 56.100 -0.139 0.000 0.858 172 R CB 0.675 30.940 30.300 -0.058 0.000 1.094 172 R HN 0.916 nan 8.270 nan 0.000 0.457 173 N N 0.428 118.948 118.700 -0.300 0.000 2.491 173 N HA 0.140 4.881 4.740 0.001 0.000 0.279 173 N C -0.237 175.026 175.510 -0.412 0.000 1.236 173 N CA -0.585 52.208 53.050 -0.430 0.000 0.982 173 N CB 1.126 39.201 38.487 -0.687 0.000 1.194 173 N HN 0.624 nan 8.380 nan 0.000 0.582 174 S N -0.377 115.015 115.700 -0.515 0.000 2.711 174 S HA 0.256 4.726 4.470 0.001 0.000 0.247 174 S C -0.817 173.659 174.600 -0.206 0.000 1.079 174 S CA -0.756 57.202 58.200 -0.402 0.000 1.050 174 S CB -0.221 62.671 63.200 -0.512 0.000 0.885 174 S HN 0.532 nan 8.310 nan 0.000 0.498 175 W N 2.525 123.650 121.300 -0.292 0.000 2.616 175 W HA 0.625 5.286 4.660 0.001 0.000 0.419 175 W C 1.096 177.564 176.519 -0.085 0.000 0.835 175 W CA -0.711 56.489 57.345 -0.242 0.000 2.483 175 W CB -0.698 28.525 29.460 -0.395 0.000 1.289 175 W HN 0.658 nan 8.180 nan 0.000 0.755 176 G N 1.081 109.934 108.800 0.088 0.000 2.855 176 G HA2 -0.327 3.634 3.960 0.001 0.000 0.352 176 G HA3 -0.327 3.634 3.960 0.001 0.000 0.352 176 G C 0.690 175.611 174.900 0.034 0.000 1.415 176 G CA -0.277 44.860 45.100 0.062 0.000 0.871 176 G HN 0.302 nan 8.290 nan 0.000 0.543 177 R N -0.829 119.577 120.500 -0.156 0.000 2.240 177 R HA 0.163 4.504 4.340 0.001 0.000 0.203 177 R C 1.601 177.691 176.300 -0.350 0.000 1.011 177 R CA 1.055 56.983 56.100 -0.287 0.000 1.007 177 R CB -0.015 30.012 30.300 -0.455 0.000 0.911 177 R HN 0.591 nan 8.270 nan 0.000 0.468 178 Y N -1.685 118.699 120.300 0.139 0.000 2.462 178 Y HA 0.020 4.571 4.550 0.001 0.000 0.293 178 Y C 0.167 176.172 175.900 0.175 0.000 1.195 178 Y CA -0.523 57.646 58.100 0.115 0.000 1.276 178 Y CB 0.041 38.551 38.460 0.083 0.000 1.082 178 Y HN 0.130 nan 8.280 nan 0.000 0.514 179 W N 0.774 122.142 121.300 0.113 0.000 2.666 179 W HA 0.552 5.212 4.660 0.001 0.000 0.334 179 W C 0.585 177.163 176.519 0.098 0.000 1.051 179 W CA -0.215 57.214 57.345 0.139 0.000 1.224 179 W CB 0.930 30.540 29.460 0.250 0.000 1.405 179 W HN 0.245 nan 8.180 nan 0.000 0.513 180 G N 3.413 111.626 108.800 -0.979 0.000 2.581 180 G HA2 -0.330 3.631 3.960 0.001 0.000 0.291 180 G HA3 -0.330 3.631 3.960 0.001 0.000 0.291 180 G C -0.319 174.365 174.900 -0.360 0.000 1.277 180 G CA 0.337 44.923 45.100 -0.857 0.000 0.959 180 G HN 0.713 nan 8.290 nan 0.000 0.554 181 E N 1.188 121.313 120.200 -0.126 0.000 1.932 181 E HA 0.339 4.690 4.350 0.001 0.000 0.259 181 E C 0.264 176.914 176.600 0.085 0.000 1.099 181 E CA -0.156 56.221 56.400 -0.039 0.000 0.970 181 E CB 0.405 30.105 29.700 0.001 0.000 1.143 181 E HN 0.409 nan 8.360 nan 0.000 0.441 182 Q N 0.729 120.546 119.800 0.028 0.000 2.475 182 Q HA -0.262 4.079 4.340 0.001 0.000 0.280 182 Q C 0.796 176.874 176.000 0.129 0.000 1.234 182 Q CA 1.222 57.054 55.803 0.049 0.000 0.873 182 Q CB -1.851 26.930 28.738 0.072 0.000 1.256 182 Q HN 1.049 nan 8.270 nan 0.000 0.475 183 G N -2.300 106.576 108.800 0.127 0.000 2.232 183 G HA2 -0.317 3.644 3.960 0.001 0.000 0.226 183 G HA3 -0.317 3.644 3.960 0.001 0.000 0.226 183 G C -0.284 174.632 174.900 0.026 0.000 0.996 183 G CA 0.147 45.295 45.100 0.079 0.000 0.626 183 G HN 0.270 nan 8.290 nan 0.000 0.509 184 Y N -0.126 120.277 120.300 0.171 0.000 2.528 184 Y HA 0.802 5.352 4.550 0.001 0.000 0.335 184 Y C 0.388 176.360 175.900 0.121 0.000 1.093 184 Y CA -1.056 57.145 58.100 0.167 0.000 1.134 184 Y CB 1.748 40.262 38.460 0.090 0.000 1.253 184 Y HN 0.253 nan 8.280 nan 0.000 0.478 185 I N 1.881 122.595 120.570 0.239 0.000 2.582 185 I HA 0.506 4.677 4.170 0.001 0.000 0.292 185 I C -1.098 175.017 176.117 -0.003 0.000 1.066 185 I CA -0.906 60.310 61.300 -0.139 0.000 1.053 185 I CB 1.269 38.892 38.000 -0.628 0.000 1.241 185 I HN 0.606 nan 8.210 nan 0.000 0.421 186 R N 7.714 128.182 120.500 -0.053 0.000 2.229 186 R HA 0.560 4.901 4.340 0.001 0.000 0.328 186 R C -1.087 175.257 176.300 0.074 0.000 1.009 186 R CA -0.414 55.655 56.100 -0.053 0.000 0.864 186 R CB 1.344 31.336 30.300 -0.513 0.000 1.085 186 R HN 0.589 nan 8.270 nan 0.000 0.453 187 M N 2.766 122.542 119.600 0.295 0.000 2.227 187 M HA 0.291 4.772 4.480 0.001 0.000 0.335 187 M C -0.138 176.409 176.300 0.412 0.000 1.053 187 M CA -0.635 54.895 55.300 0.384 0.000 0.973 187 M CB 2.018 34.885 32.600 0.444 0.000 1.623 187 M HN 0.272 nan 8.290 nan 0.000 0.434 188 K N 3.051 123.637 120.400 0.309 0.000 2.489 188 K HA 0.076 4.396 4.320 0.001 0.000 0.278 188 K C -0.374 176.336 176.600 0.184 0.000 1.000 188 K CA 0.173 56.596 56.287 0.227 0.000 1.012 188 K CB 0.658 33.247 32.500 0.148 0.000 0.903 188 K HN 0.607 nan 8.250 nan 0.000 0.485 189 R N 3.733 124.251 120.500 0.029 0.000 2.242 189 R HA 0.059 4.399 4.340 0.001 0.000 0.334 189 R C 0.677 176.996 176.300 0.032 0.000 1.071 189 R CA -0.096 55.975 56.100 -0.048 0.000 0.922 189 R CB 0.714 30.799 30.300 -0.358 0.000 1.023 189 R HN 0.555 nan 8.270 nan 0.000 0.458 190 V N -0.312 119.665 119.914 0.106 0.000 3.477 190 V HA 0.354 4.475 4.120 0.001 0.000 0.297 190 V C 0.802 176.940 176.094 0.073 0.000 1.433 190 V CA 0.380 62.725 62.300 0.076 0.000 1.052 190 V CB -0.016 31.855 31.823 0.082 0.000 0.895 190 V HN 0.960 nan 8.190 nan 0.000 0.438 191 G N 0.034 108.896 108.800 0.102 0.000 2.725 191 G HA2 0.315 4.276 3.960 0.001 0.000 0.220 191 G HA3 0.315 4.276 3.960 0.001 0.000 0.220 191 G C 0.777 175.730 174.900 0.088 0.000 1.357 191 G CA -0.041 45.112 45.100 0.088 0.000 0.866 191 G HN 2.273 nan 8.290 nan 0.000 0.548 192 G N -2.020 106.821 108.800 0.069 0.000 2.550 192 G HA2 -0.111 3.849 3.960 0.001 0.000 0.277 192 G HA3 -0.111 3.849 3.960 0.001 0.000 0.277 192 G C 1.285 176.228 174.900 0.071 0.000 1.190 192 G CA 1.328 46.464 45.100 0.061 0.000 0.971 192 G HN 2.188 nan 8.290 nan 0.000 0.559 193 c N 2.981 121.619 118.600 0.064 0.000 2.625 193 c HA 0.616 5.187 4.570 0.001 0.000 0.285 193 c C 1.602 175.736 174.090 0.073 0.000 1.279 193 c CA 0.817 57.181 56.329 0.059 0.000 1.698 193 c CB -1.626 40.907 42.510 0.039 0.000 1.821 193 c HN 2.358 nan 8.230 nan 0.000 0.600 194 G N 0.931 109.795 108.800 0.107 0.000 2.814 194 G HA2 -0.103 3.858 3.960 0.001 0.000 0.677 194 G HA3 -0.103 3.858 3.960 0.001 0.000 0.677 194 G C -0.708 174.273 174.900 0.136 0.000 1.429 194 G CA -0.608 44.584 45.100 0.155 0.000 0.868 194 G HN 0.373 nan 8.290 nan 0.000 0.553 195 L N 0.476 121.808 121.223 0.183 0.000 2.410 195 L HA 0.472 4.812 4.340 0.001 0.000 0.273 195 L C 1.690 178.655 176.870 0.158 0.000 1.152 195 L CA 1.166 56.110 54.840 0.173 0.000 0.855 195 L CB 0.243 42.439 42.059 0.228 0.000 1.129 195 L HN 1.681 nan 8.230 nan 0.000 0.463 196 c N 3.206 121.884 118.600 0.130 0.000 4.265 196 c HA -0.145 4.426 4.570 0.001 0.000 0.287 196 c C 1.468 175.578 174.090 0.033 0.000 1.451 196 c CA 0.470 56.846 56.329 0.077 0.000 1.966 196 c CB -2.904 39.642 42.510 0.060 0.000 1.302 196 c HN 1.735 nan 8.230 nan 0.000 0.794 197 G N -0.306 108.523 108.800 0.049 0.000 2.179 197 G HA2 -0.361 3.600 3.960 0.001 0.000 0.257 197 G HA3 -0.361 3.600 3.960 0.001 0.000 0.257 197 G C 0.581 175.487 174.900 0.010 0.000 1.010 197 G CA 0.508 45.623 45.100 0.025 0.000 0.736 197 G HN 1.085 nan 8.290 nan 0.000 0.513 198 I N -0.371 120.212 120.570 0.023 0.000 2.657 198 I HA 0.003 4.174 4.170 0.001 0.000 0.261 198 I C 2.377 178.446 176.117 -0.080 0.000 1.212 198 I CA 1.952 63.236 61.300 -0.026 0.000 1.453 198 I CB -0.008 37.980 38.000 -0.020 0.000 1.092 198 I HN 0.408 nan 8.210 nan 0.000 0.452 199 A N -0.014 122.786 122.820 -0.033 0.000 2.308 199 A HA 0.123 4.443 4.320 0.001 0.000 0.217 199 A C 2.072 179.639 177.584 -0.028 0.000 1.216 199 A CA -0.190 51.822 52.037 -0.042 0.000 0.864 199 A CB -0.295 18.725 19.000 0.033 0.000 0.902 199 A HN 0.328 nan 8.150 nan 0.000 0.499 200 R N -1.332 119.141 120.500 -0.044 0.000 2.073 200 R HA 0.002 4.342 4.340 0.001 0.000 0.234 200 R C -0.021 176.139 176.300 -0.233 0.000 1.134 200 R CA 1.142 57.180 56.100 -0.104 0.000 0.952 200 R CB -0.106 30.139 30.300 -0.092 0.000 0.850 200 R HN 0.375 nan 8.270 nan 0.000 0.433 201 L N 1.169 122.319 121.223 -0.122 0.000 2.551 201 L HA 0.367 4.708 4.340 0.001 0.000 0.248 201 L C -2.737 174.151 176.870 0.030 0.000 1.509 201 L CA -2.132 52.654 54.840 -0.090 0.000 0.842 201 L CB 1.516 43.592 42.059 0.027 0.000 1.087 201 L HN -0.151 nan 8.230 nan 0.000 0.512 202 P HA 0.438 nan 4.420 nan 0.000 0.286 202 P C -1.485 175.676 177.300 -0.230 0.000 1.261 202 P CA -0.107 62.933 63.100 -0.100 0.000 0.821 202 P CB 1.029 32.670 31.700 -0.098 0.000 1.013 203 Y N 0.897 121.209 120.300 0.020 0.000 2.644 203 Y HA 0.624 5.175 4.550 0.001 0.000 0.338 203 Y C -0.451 175.504 175.900 0.092 0.000 1.119 203 Y CA -0.425 57.701 58.100 0.044 0.000 1.060 203 Y CB 2.146 40.656 38.460 0.085 0.000 1.294 203 Y HN 0.416 nan 8.280 nan 0.000 0.472 204 Y N -0.680 119.682 120.300 0.103 0.000 2.521 204 Y HA 0.691 5.242 4.550 0.001 0.000 0.332 204 Y C -3.494 172.262 175.900 -0.240 0.000 1.121 204 Y CA -2.821 55.242 58.100 -0.063 0.000 1.037 204 Y CB 1.179 39.611 38.460 -0.046 0.000 1.330 204 Y HN 0.206 nan 8.280 nan 0.000 0.452 205 P HA 0.339 nan 4.420 nan 0.000 0.276 205 P C -0.686 176.564 177.300 -0.085 0.000 1.261 205 P CA -0.171 62.724 63.100 -0.343 0.000 0.800 205 P CB 1.885 33.428 31.700 -0.261 0.000 1.066 206 T N -2.677 111.818 114.554 -0.098 0.000 2.900 206 T HA 0.674 5.025 4.350 0.001 0.000 0.295 206 T C -0.893 173.787 174.700 -0.032 0.000 1.044 206 T CA -0.834 61.247 62.100 -0.032 0.000 0.995 206 T CB 2.060 70.894 68.868 -0.056 0.000 1.072 206 T HN 0.536 nan 8.240 nan 0.000 0.473 207 K N 1.113 121.504 120.400 -0.015 0.000 2.543 207 K HA 0.675 4.996 4.320 0.001 0.000 0.255 207 K C -0.259 176.336 176.600 -0.008 0.000 0.934 207 K CA -0.819 55.460 56.287 -0.013 0.000 0.810 207 K CB 2.131 34.624 32.500 -0.011 0.000 1.315 207 K HN 0.984 nan 8.250 nan 0.000 0.433 208 A N 0.000 122.815 122.820 -0.008 0.000 2.254 208 A HA 0.000 4.321 4.320 0.001 0.000 0.244 208 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 208 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486