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 1x8e_1_A DATA FIRST_RESID 0 DATA SEQUENCE MMYKEPFGVK VDFETGIIEG AKKSVRRLSD MEGYFVDERA WKELVEKEDP DATA SEQUENCE VVYEVYAVEQ EEKEGDLNFA TTVLYPGKVG KEFFFTKGHF HAKLDRAEVY DATA SEQUENCE VALKGKGGML LQTPEGDAKW ISMEPGTVVY VPPYWAHRTV NIGDEPFIFL DATA SEQUENCE AIYPADAGHD YGTIAEKGFS KIVIEENGEV KVVDNPRWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 175.972 176.300 -0.547 0.000 1.140 0 M CA 0.000 55.073 55.300 -0.378 0.000 0.988 0 M CB 0.000 32.342 32.600 -0.431 0.000 1.302 1 M N 2.382 121.754 119.600 -0.380 0.000 2.063 1 M HA 0.484 4.964 4.480 -0.001 0.000 0.348 1 M C -1.978 174.152 176.300 -0.282 0.000 1.180 1 M CA -0.338 54.813 55.300 -0.248 0.000 1.059 1 M CB 0.487 33.029 32.600 -0.095 0.000 1.544 1 M HN 0.722 nan 8.290 nan 0.000 0.447 2 Y N 3.235 123.547 120.300 0.020 0.000 2.307 2 Y HA 0.280 4.830 4.550 -0.001 0.000 0.324 2 Y C 0.370 176.290 175.900 0.033 0.000 1.238 2 Y CA -0.287 57.828 58.100 0.025 0.000 1.280 2 Y CB 0.753 39.227 38.460 0.023 0.000 1.248 2 Y HN 0.551 nan 8.280 nan 0.000 0.508 3 K N 1.296 121.821 120.400 0.210 0.000 2.258 3 K HA 0.038 4.358 4.320 -0.001 0.000 0.264 3 K C -0.522 176.175 176.600 0.160 0.000 1.007 3 K CA -0.356 56.023 56.287 0.153 0.000 0.941 3 K CB 0.500 33.083 32.500 0.138 0.000 0.966 3 K HN 0.577 nan 8.250 nan 0.000 0.480 4 E N 3.843 124.133 120.200 0.150 0.000 2.223 4 E HA 0.180 4.530 4.350 -0.001 0.000 0.282 4 E C -2.339 174.399 176.600 0.230 0.000 1.046 4 E CA -1.825 54.668 56.400 0.154 0.000 0.857 4 E CB 0.617 30.388 29.700 0.119 0.000 1.055 4 E HN 0.240 nan 8.360 nan 0.000 0.409 5 P HA 0.278 nan 4.420 nan 0.000 0.274 5 P C -1.182 176.274 177.300 0.260 0.000 1.231 5 P CA -0.259 62.925 63.100 0.139 0.000 0.790 5 P CB 0.348 32.064 31.700 0.027 0.000 0.951 6 F N -1.796 118.179 119.950 0.042 0.000 2.685 6 F HA 0.840 5.366 4.527 -0.001 0.000 0.315 6 F C -0.416 175.410 175.800 0.044 0.000 1.126 6 F CA -1.352 56.674 58.000 0.043 0.000 0.950 6 F CB 0.962 39.996 39.000 0.055 0.000 1.360 6 F HN 0.391 nan 8.300 nan 0.000 0.469 7 G N 0.436 109.356 108.800 0.200 0.000 2.566 7 G HA2 0.676 4.636 3.960 -0.001 0.000 0.311 7 G HA3 0.676 4.636 3.960 -0.001 0.000 0.311 7 G C -1.702 173.323 174.900 0.208 0.000 1.322 7 G CA -0.919 44.237 45.100 0.095 0.000 0.969 7 G HN 1.275 nan 8.290 nan 0.000 0.490 8 V N -0.963 119.064 119.914 0.188 0.000 2.962 8 V HA 0.700 4.819 4.120 -0.001 0.000 0.313 8 V C -0.438 175.718 176.094 0.102 0.000 1.099 8 V CA -1.540 60.875 62.300 0.193 0.000 0.971 8 V CB 1.921 33.931 31.823 0.311 0.000 1.028 8 V HN 0.726 nan 8.190 nan 0.000 0.430 9 K N 1.740 122.182 120.400 0.070 0.000 2.118 9 K HA 0.807 5.126 4.320 -0.001 0.000 0.267 9 K C -1.267 175.356 176.600 0.038 0.000 0.991 9 K CA -0.703 55.598 56.287 0.023 0.000 0.916 9 K CB 2.142 34.639 32.500 -0.004 0.000 1.041 9 K HN 0.538 nan 8.250 nan 0.000 0.455 10 V N 1.658 121.593 119.914 0.034 0.000 2.638 10 V HA 0.078 4.197 4.120 -0.001 0.000 0.306 10 V C -0.684 175.450 176.094 0.066 0.000 1.052 10 V CA -0.956 61.391 62.300 0.077 0.000 0.885 10 V CB 1.877 33.813 31.823 0.188 0.000 0.999 10 V HN 0.734 nan 8.190 nan 0.000 0.424 11 D N 3.272 123.694 120.400 0.038 0.000 2.325 11 D HA 0.214 4.853 4.640 -0.001 0.000 0.251 11 D C 0.551 176.977 176.300 0.210 0.000 1.196 11 D CA -0.148 53.881 54.000 0.048 0.000 0.866 11 D CB 0.984 41.780 40.800 -0.007 0.000 1.101 11 D HN 0.333 nan 8.370 nan 0.000 0.476 12 F N 1.915 121.835 119.950 -0.051 0.000 2.365 12 F HA -0.046 4.480 4.527 -0.001 0.000 0.300 12 F C 2.106 177.877 175.800 -0.048 0.000 1.090 12 F CA 0.504 58.474 58.000 -0.049 0.000 1.408 12 F CB -0.177 38.799 39.000 -0.040 0.000 1.060 12 F HN 0.436 nan 8.300 nan 0.000 0.534 13 E N -0.796 119.493 120.200 0.147 0.000 2.299 13 E HA -0.044 4.306 4.350 -0.001 0.000 0.193 13 E C 2.020 178.638 176.600 0.030 0.000 0.998 13 E CA 1.407 57.847 56.400 0.067 0.000 0.851 13 E CB -0.397 29.332 29.700 0.048 0.000 0.795 13 E HN 0.445 nan 8.360 nan 0.000 0.492 14 T N -4.295 110.274 114.554 0.024 0.000 3.058 14 T HA 0.319 4.668 4.350 -0.001 0.000 0.278 14 T C 1.533 176.224 174.700 -0.015 0.000 0.974 14 T CA 0.702 62.806 62.100 0.005 0.000 0.893 14 T CB 0.603 69.474 68.868 0.005 0.000 1.138 14 T HN 0.147 nan 8.240 nan 0.000 0.529 15 G N 2.087 110.871 108.800 -0.026 0.000 2.205 15 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.269 15 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.269 15 G C 0.204 174.947 174.900 -0.260 0.000 0.977 15 G CA 0.534 45.603 45.100 -0.051 0.000 0.652 15 G HN 0.711 nan 8.290 nan 0.000 0.539 16 I N 1.460 121.775 120.570 -0.425 0.000 2.648 16 I HA 0.211 4.380 4.170 -0.001 0.000 0.284 16 I C 0.928 176.735 176.117 -0.516 0.000 1.153 16 I CA 0.216 60.972 61.300 -0.907 0.000 1.426 16 I CB 0.509 38.240 38.000 -0.449 0.000 1.381 16 I HN 0.029 nan 8.210 nan 0.000 0.571 17 I N 5.864 126.106 120.570 -0.547 0.000 2.404 17 I HA 0.208 4.377 4.170 -0.001 0.000 0.293 17 I C 0.035 176.100 176.117 -0.087 0.000 0.992 17 I CA -0.842 60.374 61.300 -0.140 0.000 1.149 17 I CB 1.624 39.653 38.000 0.048 0.000 1.315 17 I HN 0.600 nan 8.210 nan 0.000 0.446 18 E N 4.354 124.542 120.200 -0.020 0.000 2.324 18 E HA 0.414 4.764 4.350 -0.001 0.000 0.271 18 E C 0.928 177.549 176.600 0.034 0.000 1.028 18 E CA -0.023 56.380 56.400 0.005 0.000 0.890 18 E CB 0.559 30.264 29.700 0.009 0.000 1.004 18 E HN 0.932 nan 8.360 nan 0.000 0.431 19 G N 1.984 110.806 108.800 0.037 0.000 2.217 19 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.246 19 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.246 19 G C 0.520 175.441 174.900 0.036 0.000 0.990 19 G CA -0.184 44.932 45.100 0.027 0.000 0.627 19 G HN 0.980 nan 8.290 nan 0.000 0.522 20 A N 0.202 123.068 122.820 0.077 0.000 2.429 20 A HA 0.528 4.847 4.320 -0.001 0.000 0.242 20 A C 0.781 178.422 177.584 0.095 0.000 1.088 20 A CA 0.486 52.579 52.037 0.094 0.000 0.784 20 A CB 0.284 19.394 19.000 0.183 0.000 1.038 20 A HN 0.223 nan 8.150 nan 0.000 0.501 21 K N 1.470 121.906 120.400 0.060 0.000 2.262 21 K HA 0.085 4.405 4.320 -0.001 0.000 0.288 21 K C -0.042 176.575 176.600 0.029 0.000 1.090 21 K CA 0.080 56.389 56.287 0.036 0.000 0.918 21 K CB 0.235 32.743 32.500 0.013 0.000 1.139 21 K HN 0.663 nan 8.250 nan 0.000 0.462 22 K N 1.549 121.958 120.400 0.016 0.000 2.237 22 K HA 0.130 4.449 4.320 -0.001 0.000 0.270 22 K C -0.612 175.919 176.600 -0.115 0.000 1.015 22 K CA 0.048 56.282 56.287 -0.088 0.000 0.949 22 K CB 0.808 33.284 32.500 -0.040 0.000 0.976 22 K HN 0.541 nan 8.250 nan 0.000 0.472 23 S N 2.185 117.769 115.700 -0.192 0.000 2.543 23 S HA 0.420 4.889 4.470 -0.001 0.000 0.273 23 S C -1.688 172.782 174.600 -0.217 0.000 1.152 23 S CA -0.799 57.305 58.200 -0.160 0.000 0.910 23 S CB 1.280 64.408 63.200 -0.121 0.000 1.105 23 S HN 0.240 nan 8.310 nan 0.000 0.465 24 V N 5.182 124.976 119.914 -0.199 0.000 2.540 24 V HA 0.719 4.838 4.120 -0.001 0.000 0.302 24 V C -0.741 175.193 176.094 -0.267 0.000 1.035 24 V CA -0.902 61.264 62.300 -0.223 0.000 0.873 24 V CB 1.875 33.606 31.823 -0.154 0.000 0.992 24 V HN 0.799 nan 8.190 nan 0.000 0.428 25 R N 4.001 124.260 120.500 -0.402 0.000 2.360 25 R HA 0.573 4.913 4.340 -0.001 0.000 0.318 25 R C -0.182 175.958 176.300 -0.266 0.000 0.950 25 R CA -0.498 55.361 56.100 -0.402 0.000 0.837 25 R CB 1.681 31.545 30.300 -0.727 0.000 1.165 25 R HN 0.711 nan 8.270 nan 0.000 0.458 26 R N 1.209 121.614 120.500 -0.158 0.000 2.549 26 R HA 0.284 4.623 4.340 -0.001 0.000 0.259 26 R C 1.263 177.521 176.300 -0.070 0.000 1.095 26 R CA -0.925 55.102 56.100 -0.122 0.000 1.148 26 R CB 0.580 30.818 30.300 -0.103 0.000 1.181 26 R HN 0.213 nan 8.270 nan 0.000 0.571 27 L N 1.184 122.353 121.223 -0.092 0.000 2.141 27 L HA -0.145 4.195 4.340 -0.001 0.000 0.209 27 L C 2.191 179.169 176.870 0.180 0.000 1.094 27 L CA 1.906 56.739 54.840 -0.013 0.000 0.763 27 L CB -0.407 41.518 42.059 -0.223 0.000 0.908 27 L HN 0.810 nan 8.230 nan 0.000 0.437 28 S N -2.133 113.586 115.700 0.032 0.000 2.555 28 S HA -0.089 4.380 4.470 -0.001 0.000 0.230 28 S C 1.197 175.964 174.600 0.278 0.000 0.978 28 S CA 0.884 59.174 58.200 0.151 0.000 0.934 28 S CB -0.505 62.686 63.200 -0.015 0.000 0.766 28 S HN 0.468 nan 8.310 nan 0.000 0.533 29 D N 1.165 121.677 120.400 0.186 0.000 2.340 29 D HA 0.239 4.878 4.640 -0.001 0.000 0.217 29 D C 0.342 176.742 176.300 0.167 0.000 1.081 29 D CA 0.356 54.437 54.000 0.136 0.000 0.842 29 D CB 0.209 41.019 40.800 0.017 0.000 0.934 29 D HN 0.541 nan 8.370 nan 0.000 0.511 30 M N 0.767 120.556 119.600 0.315 0.000 3.075 30 M HA 0.185 4.664 4.480 -0.001 0.000 0.340 30 M C 0.031 176.579 176.300 0.414 0.000 1.329 30 M CA -0.385 55.088 55.300 0.288 0.000 0.778 30 M CB 1.180 33.904 32.600 0.207 0.000 1.389 30 M HN -0.217 nan 8.290 nan 0.000 0.499 31 E N 0.420 120.757 120.200 0.229 0.000 2.392 31 E HA 0.332 4.681 4.350 -0.001 0.000 0.264 31 E C 1.284 177.782 176.600 -0.170 0.000 1.024 31 E CA 1.349 57.553 56.400 -0.326 0.000 0.903 31 E CB 0.669 30.212 29.700 -0.262 0.000 0.963 31 E HN 0.605 nan 8.360 nan 0.000 0.432 32 G N 2.761 111.338 108.800 -0.371 0.000 2.234 32 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.260 32 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.260 32 G C 0.577 175.311 174.900 -0.276 0.000 0.987 32 G CA 0.632 45.552 45.100 -0.299 0.000 0.625 32 G HN 0.639 nan 8.290 nan 0.000 0.532 33 Y N -0.296 119.919 120.300 -0.142 0.000 2.347 33 Y HA 0.469 5.019 4.550 -0.001 0.000 0.294 33 Y C 1.501 177.331 175.900 -0.117 0.000 1.117 33 Y CA 0.632 58.666 58.100 -0.109 0.000 1.184 33 Y CB 0.050 38.425 38.460 -0.142 0.000 1.047 33 Y HN 0.235 nan 8.280 nan 0.000 0.546 34 F N -1.308 118.773 119.950 0.218 0.000 2.379 34 F HA 0.251 4.777 4.527 -0.001 0.000 0.332 34 F C 1.096 176.964 175.800 0.114 0.000 1.096 34 F CA -0.678 57.442 58.000 0.199 0.000 1.105 34 F CB 0.785 39.872 39.000 0.145 0.000 1.189 34 F HN -0.365 nan 8.300 nan 0.000 0.515 35 V N 0.047 120.153 119.914 0.319 0.000 2.237 35 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 35 V C 1.043 177.231 176.094 0.158 0.000 1.046 35 V CA 1.655 64.070 62.300 0.191 0.000 1.007 35 V CB -0.360 31.566 31.823 0.172 0.000 0.638 35 V HN 0.738 nan 8.190 nan 0.000 0.445 36 D N 0.348 120.852 120.400 0.173 0.000 2.441 36 D HA -0.007 4.632 4.640 -0.001 0.000 0.243 36 D C 1.141 177.544 176.300 0.172 0.000 1.257 36 D CA 0.232 54.313 54.000 0.135 0.000 1.027 36 D CB 0.775 41.637 40.800 0.104 0.000 1.084 36 D HN 0.453 nan 8.370 nan 0.000 0.514 37 E N 2.123 122.410 120.200 0.145 0.000 2.358 37 E HA -0.060 4.289 4.350 -0.001 0.000 0.195 37 E C 1.690 178.437 176.600 0.244 0.000 1.010 37 E CA 0.371 56.871 56.400 0.167 0.000 0.856 37 E CB 0.485 30.227 29.700 0.069 0.000 0.795 37 E HN 0.382 nan 8.360 nan 0.000 0.504 38 R N -0.356 120.246 120.500 0.170 0.000 2.080 38 R HA 0.056 4.395 4.340 -0.001 0.000 0.222 38 R C 2.304 178.684 176.300 0.133 0.000 1.107 38 R CA 0.834 57.021 56.100 0.144 0.000 0.980 38 R CB -0.076 30.276 30.300 0.087 0.000 0.879 38 R HN 0.053 nan 8.270 nan 0.000 0.439 39 A N 0.597 123.486 122.820 0.115 0.000 1.908 39 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 39 A C 1.865 179.492 177.584 0.072 0.000 1.181 39 A CA 1.330 53.407 52.037 0.065 0.000 0.627 39 A CB -0.881 18.144 19.000 0.040 0.000 0.818 39 A HN 0.614 nan 8.150 nan 0.000 0.445 40 W N 0.809 122.090 121.300 -0.032 0.000 2.338 40 W HA -0.244 4.415 4.660 -0.001 0.000 0.304 40 W C 2.163 178.676 176.519 -0.010 0.000 1.212 40 W CA 2.443 59.765 57.345 -0.037 0.000 1.264 40 W CB -0.047 29.438 29.460 0.042 0.000 1.142 40 W HN 0.255 nan 8.180 nan 0.000 0.512 41 K N 0.701 121.228 120.400 0.211 0.000 2.025 41 K HA -0.225 4.095 4.320 -0.001 0.000 0.207 41 K C 2.128 178.647 176.600 -0.136 0.000 1.049 41 K CA 2.064 58.359 56.287 0.012 0.000 0.933 41 K CB -0.689 31.921 32.500 0.183 0.000 0.714 41 K HN 0.224 nan 8.250 nan 0.000 0.438 42 E N -0.343 119.818 120.200 -0.065 0.000 2.110 42 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 42 E C 1.556 178.078 176.600 -0.130 0.000 0.988 42 E CA 0.877 57.232 56.400 -0.076 0.000 0.804 42 E CB 0.040 29.717 29.700 -0.038 0.000 0.745 42 E HN 0.186 nan 8.360 nan 0.000 0.458 43 L N 0.370 121.485 121.223 -0.180 0.000 2.313 43 L HA -0.039 4.300 4.340 -0.001 0.000 0.214 43 L C 2.084 178.789 176.870 -0.275 0.000 1.119 43 L CA 0.791 55.514 54.840 -0.196 0.000 0.809 43 L CB -0.342 41.612 42.059 -0.175 0.000 0.933 43 L HN 0.004 nan 8.230 nan 0.000 0.449 44 V N -0.319 119.338 119.914 -0.428 0.000 2.239 44 V HA -0.227 3.892 4.120 -0.001 0.000 0.242 44 V C 2.359 178.294 176.094 -0.266 0.000 1.038 44 V CA 1.527 63.551 62.300 -0.460 0.000 1.002 44 V CB -0.382 30.989 31.823 -0.753 0.000 0.641 44 V HN 0.388 nan 8.190 nan 0.000 0.449 45 E N -0.102 119.967 120.200 -0.218 0.000 2.171 45 E HA -0.241 4.109 4.350 -0.001 0.000 0.197 45 E C 1.952 178.490 176.600 -0.104 0.000 0.997 45 E CA 1.028 57.349 56.400 -0.132 0.000 0.810 45 E CB -0.040 29.602 29.700 -0.096 0.000 0.738 45 E HN 0.335 nan 8.360 nan 0.000 0.467 46 K N -0.259 120.076 120.400 -0.109 0.000 2.361 46 K HA 0.101 4.420 4.320 -0.001 0.000 0.194 46 K C 1.184 177.738 176.600 -0.077 0.000 1.032 46 K CA 0.436 56.674 56.287 -0.081 0.000 1.048 46 K CB 0.690 33.147 32.500 -0.071 0.000 0.842 46 K HN 0.171 nan 8.250 nan 0.000 0.526 47 E N -0.643 119.500 120.200 -0.095 0.000 2.895 47 E HA -0.068 4.281 4.350 -0.001 0.000 0.254 47 E C -1.092 175.449 176.600 -0.099 0.000 1.139 47 E CA 0.257 56.608 56.400 -0.082 0.000 1.832 47 E CB 0.552 30.212 29.700 -0.067 0.000 2.683 47 E HN -0.017 nan 8.360 nan 0.000 1.040 48 D N 2.034 122.352 120.400 -0.137 0.000 2.828 48 D HA -0.092 4.547 4.640 -0.001 0.000 0.241 48 D C -2.539 173.685 176.300 -0.126 0.000 1.142 48 D CA 0.612 54.515 54.000 -0.161 0.000 0.755 48 D CB -0.160 40.553 40.800 -0.145 0.000 1.014 48 D HN 0.156 nan 8.370 nan 0.000 0.420 49 P HA 0.093 nan 4.420 nan 0.000 0.272 49 P C 0.100 177.334 177.300 -0.111 0.000 1.240 49 P CA -0.571 62.489 63.100 -0.065 0.000 0.791 49 P CB 0.705 32.442 31.700 0.061 0.000 0.978 50 V N 2.280 122.099 119.914 -0.158 0.000 2.508 50 V HA -0.031 4.089 4.120 -0.001 0.000 0.281 50 V C 1.713 177.747 176.094 -0.100 0.000 1.041 50 V CA 0.288 62.462 62.300 -0.211 0.000 1.016 50 V CB 1.010 32.598 31.823 -0.392 0.000 0.984 50 V HN 0.337 nan 8.190 nan 0.000 0.478 51 V N 5.476 125.356 119.914 -0.056 0.000 2.575 51 V HA 0.136 4.255 4.120 -0.001 0.000 0.242 51 V C 0.184 176.565 176.094 0.480 0.000 1.045 51 V CA 1.046 63.383 62.300 0.062 0.000 1.065 51 V CB -0.292 31.455 31.823 -0.126 0.000 0.717 51 V HN 0.933 nan 8.190 nan 0.000 0.467 52 Y N -1.931 118.468 120.300 0.165 0.000 2.604 52 Y HA 0.761 5.311 4.550 -0.001 0.000 0.331 52 Y C -0.987 174.988 175.900 0.124 0.000 1.158 52 Y CA -1.426 56.814 58.100 0.234 0.000 1.056 52 Y CB 1.116 39.686 38.460 0.183 0.000 1.330 52 Y HN -0.049 nan 8.280 nan 0.000 0.457 53 E N 1.698 122.012 120.200 0.190 0.000 2.183 53 E HA 0.694 5.043 4.350 -0.001 0.000 0.271 53 E C -1.428 175.105 176.600 -0.112 0.000 0.919 53 E CA -1.067 55.291 56.400 -0.070 0.000 0.781 53 E CB 2.530 32.177 29.700 -0.089 0.000 1.140 53 E HN 0.557 nan 8.360 nan 0.000 0.402 54 V N 3.151 122.926 119.914 -0.232 0.000 2.715 54 V HA 0.356 4.475 4.120 -0.001 0.000 0.310 54 V C -1.144 174.768 176.094 -0.303 0.000 1.054 54 V CA -0.791 61.433 62.300 -0.127 0.000 0.928 54 V CB 1.281 33.147 31.823 0.072 0.000 1.007 54 V HN 0.656 nan 8.190 nan 0.000 0.437 55 Y N 2.162 122.503 120.300 0.069 0.000 2.749 55 Y HA 0.687 5.236 4.550 -0.001 0.000 0.343 55 Y C 0.457 176.389 175.900 0.053 0.000 1.015 55 Y CA -0.417 57.716 58.100 0.056 0.000 1.270 55 Y CB 1.495 39.989 38.460 0.058 0.000 1.097 55 Y HN 0.738 nan 8.280 nan 0.000 0.571 56 A N 1.828 124.731 122.820 0.138 0.000 2.310 56 A HA 0.767 5.086 4.320 -0.001 0.000 0.299 56 A C -0.665 176.873 177.584 -0.077 0.000 1.147 56 A CA -0.559 51.517 52.037 0.065 0.000 0.818 56 A CB 0.725 19.791 19.000 0.109 0.000 1.096 56 A HN 0.408 nan 8.150 nan 0.000 0.495 57 V N 3.457 123.175 119.914 -0.327 0.000 2.320 57 V HA 0.271 4.390 4.120 -0.001 0.000 0.268 57 V C -0.504 175.341 176.094 -0.414 0.000 1.021 57 V CA -0.362 61.657 62.300 -0.469 0.000 0.813 57 V CB 0.251 31.542 31.823 -0.886 0.000 1.054 57 V HN 0.974 nan 8.190 nan 0.000 0.444 58 E N 3.058 123.154 120.200 -0.173 0.000 2.191 58 E HA 0.610 4.960 4.350 -0.001 0.000 0.274 58 E C -0.734 175.845 176.600 -0.035 0.000 0.948 58 E CA -0.919 55.422 56.400 -0.098 0.000 0.802 58 E CB 1.933 31.633 29.700 -0.001 0.000 1.137 58 E HN 0.421 nan 8.360 nan 0.000 0.397 59 Q N 1.175 120.970 119.800 -0.009 0.000 2.239 59 Q HA 0.199 4.538 4.340 -0.001 0.000 0.193 59 Q C -0.250 175.767 176.000 0.029 0.000 1.004 59 Q CA -0.413 55.407 55.803 0.028 0.000 1.040 59 Q CB 0.444 29.211 28.738 0.048 0.000 1.149 59 Q HN 0.530 nan 8.270 nan 0.000 0.535 60 E N 0.960 121.180 120.200 0.034 0.000 2.290 60 E HA 0.127 4.477 4.350 -0.001 0.000 0.277 60 E C -0.709 175.912 176.600 0.035 0.000 1.035 60 E CA -0.192 56.227 56.400 0.033 0.000 0.873 60 E CB 0.187 29.904 29.700 0.028 0.000 1.029 60 E HN 0.283 nan 8.360 nan 0.000 0.419 61 E N 2.368 122.593 120.200 0.041 0.000 3.654 61 E HA -0.103 4.247 4.350 -0.001 0.000 0.287 61 E C -0.375 176.245 176.600 0.033 0.000 1.256 61 E CA 0.499 56.925 56.400 0.043 0.000 1.312 61 E CB -0.432 29.299 29.700 0.052 0.000 1.085 61 E HN 0.256 nan 8.360 nan 0.000 0.447 62 K N 1.328 121.745 120.400 0.029 0.000 2.098 62 K HA 0.121 4.441 4.320 -0.001 0.000 0.258 62 K C 0.010 176.623 176.600 0.022 0.000 0.973 62 K CA -0.744 55.558 56.287 0.025 0.000 0.898 62 K CB 0.809 33.325 32.500 0.026 0.000 1.057 62 K HN 0.255 nan 8.250 nan 0.000 0.447 63 E N 1.537 121.749 120.200 0.019 0.000 2.384 63 E HA 0.069 4.418 4.350 -0.001 0.000 0.266 63 E C 0.407 177.019 176.600 0.021 0.000 1.012 63 E CA 0.946 57.357 56.400 0.017 0.000 0.901 63 E CB 0.288 29.998 29.700 0.017 0.000 0.967 63 E HN 0.791 nan 8.360 nan 0.000 0.435 64 G N 3.931 112.743 108.800 0.020 0.000 2.284 64 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.230 64 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.230 64 G C 0.178 175.091 174.900 0.022 0.000 1.021 64 G CA 0.184 45.298 45.100 0.023 0.000 0.619 64 G HN 0.696 nan 8.290 nan 0.000 0.510 65 D N 0.511 120.924 120.400 0.022 0.000 2.312 65 D HA 0.644 5.283 4.640 -0.001 0.000 0.248 65 D C 0.444 176.749 176.300 0.008 0.000 1.086 65 D CA -0.193 53.819 54.000 0.021 0.000 0.948 65 D CB 0.788 41.605 40.800 0.028 0.000 1.162 65 D HN 0.299 nan 8.370 nan 0.000 0.446 66 L N 2.538 123.763 121.223 0.004 0.000 2.365 66 L HA 0.408 4.747 4.340 -0.001 0.000 0.273 66 L C -0.146 176.688 176.870 -0.059 0.000 1.000 66 L CA -1.058 53.768 54.840 -0.022 0.000 0.819 66 L CB 1.725 43.787 42.059 0.006 0.000 1.284 66 L HN 0.230 nan 8.230 nan 0.000 0.418 67 N N 2.274 120.835 118.700 -0.231 0.000 2.487 67 N HA 0.605 5.345 4.740 -0.001 0.000 0.292 67 N C -0.814 174.457 175.510 -0.398 0.000 1.108 67 N CA -0.244 52.554 53.050 -0.421 0.000 0.956 67 N CB 1.697 39.693 38.487 -0.818 0.000 1.176 67 N HN 0.379 nan 8.380 nan 0.000 0.484 68 F N -1.187 118.595 119.950 -0.280 0.000 2.631 68 F HA 0.953 5.479 4.527 -0.001 0.000 0.328 68 F C -0.741 175.079 175.800 0.032 0.000 1.067 68 F CA -1.443 56.467 58.000 -0.150 0.000 0.969 68 F CB 1.390 40.355 39.000 -0.058 0.000 1.332 68 F HN 0.438 nan 8.300 nan 0.000 0.490 69 A N 1.067 124.097 122.820 0.350 0.000 2.491 69 A HA 0.609 4.928 4.320 -0.001 0.000 0.293 69 A C -0.759 176.990 177.584 0.275 0.000 1.047 69 A CA -0.378 51.849 52.037 0.318 0.000 0.735 69 A CB 0.711 19.984 19.000 0.456 0.000 1.281 69 A HN 1.154 nan 8.150 nan 0.000 0.398 70 T N -0.200 114.498 114.554 0.240 0.000 2.907 70 T HA 0.761 5.111 4.350 -0.001 0.000 0.284 70 T C -0.054 174.650 174.700 0.008 0.000 1.004 70 T CA -0.419 61.742 62.100 0.102 0.000 1.063 70 T CB 1.396 70.326 68.868 0.103 0.000 0.992 70 T HN 0.584 nan 8.240 nan 0.000 0.483 71 T N 2.143 116.446 114.554 -0.419 0.000 2.848 71 T HA 0.489 4.838 4.350 -0.001 0.000 0.285 71 T C -0.356 174.048 174.700 -0.494 0.000 0.995 71 T CA -0.654 61.153 62.100 -0.488 0.000 0.970 71 T CB 1.367 69.713 68.868 -0.870 0.000 0.976 71 T HN 0.625 nan 8.240 nan 0.000 0.441 72 V N 4.797 124.620 119.914 -0.153 0.000 2.348 72 V HA 0.357 4.476 4.120 -0.001 0.000 0.270 72 V C 0.071 176.150 176.094 -0.025 0.000 1.037 72 V CA -0.711 61.493 62.300 -0.160 0.000 0.872 72 V CB 0.878 32.611 31.823 -0.149 0.000 1.002 72 V HN 0.711 nan 8.190 nan 0.000 0.464 73 L N 6.442 127.686 121.223 0.035 0.000 2.264 73 L HA 0.497 4.836 4.340 -0.001 0.000 0.287 73 L C -0.542 176.494 176.870 0.278 0.000 1.039 73 L CA -0.434 54.582 54.840 0.294 0.000 0.829 73 L CB 0.669 42.976 42.059 0.414 0.000 1.211 73 L HN 0.566 nan 8.230 nan 0.000 0.427 74 Y N 5.719 126.224 120.300 0.341 0.000 2.357 74 Y HA 0.178 4.728 4.550 -0.001 0.000 0.340 74 Y C -1.626 174.481 175.900 0.345 0.000 1.260 74 Y CA -1.482 56.806 58.100 0.312 0.000 1.425 74 Y CB 0.099 38.734 38.460 0.292 0.000 1.326 74 Y HN 0.486 nan 8.280 nan 0.000 0.580 75 P HA 0.372 nan 4.420 nan 0.000 0.274 75 P C -0.183 176.909 177.300 -0.345 0.000 1.231 75 P CA 0.078 63.221 63.100 0.072 0.000 0.790 75 P CB 1.614 33.349 31.700 0.059 0.000 0.951 76 G N 0.901 109.271 108.800 -0.718 0.000 2.324 76 G HA2 0.422 4.382 3.960 -0.001 0.000 0.293 76 G HA3 0.422 4.382 3.960 -0.001 0.000 0.293 76 G C -2.025 172.275 174.900 -1.000 0.000 1.297 76 G CA -0.733 43.522 45.100 -1.409 0.000 0.853 76 G HN 0.487 nan 8.290 nan 0.000 0.535 77 K N -1.233 118.728 120.400 -0.731 0.000 2.527 77 K HA 0.641 4.960 4.320 -0.001 0.000 0.260 77 K C -1.153 175.390 176.600 -0.095 0.000 0.937 77 K CA -0.708 55.420 56.287 -0.266 0.000 0.826 77 K CB 3.077 35.402 32.500 -0.292 0.000 1.359 77 K HN 0.418 nan 8.250 nan 0.000 0.434 78 V N 3.148 123.001 119.914 -0.101 0.000 2.276 78 V HA 0.510 4.629 4.120 -0.001 0.000 0.268 78 V C 0.683 176.734 176.094 -0.072 0.000 1.032 78 V CA 0.297 62.492 62.300 -0.176 0.000 0.810 78 V CB -0.056 31.383 31.823 -0.640 0.000 1.060 78 V HN 1.091 nan 8.190 nan 0.000 0.446 79 G N 4.823 113.587 108.800 -0.060 0.000 2.588 79 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.273 79 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.273 79 G C 0.666 175.509 174.900 -0.095 0.000 1.211 79 G CA 0.496 45.570 45.100 -0.043 0.000 0.958 79 G HN 0.531 nan 8.290 nan 0.000 0.543 80 K N 1.294 121.639 120.400 -0.091 0.000 2.355 80 K HA 0.266 4.586 4.320 -0.001 0.000 0.198 80 K C 0.752 177.206 176.600 -0.244 0.000 1.039 80 K CA 0.295 56.480 56.287 -0.170 0.000 1.075 80 K CB 0.998 33.431 32.500 -0.111 0.000 0.870 80 K HN 0.547 nan 8.250 nan 0.000 0.540 81 E N 0.850 120.986 120.200 -0.107 0.000 2.249 81 E HA 0.182 4.531 4.350 -0.001 0.000 0.280 81 E C -1.051 175.563 176.600 0.022 0.000 1.016 81 E CA -0.557 55.850 56.400 0.012 0.000 0.830 81 E CB 0.651 30.501 29.700 0.251 0.000 1.081 81 E HN -0.099 nan 8.360 nan 0.000 0.395 82 F N 3.070 123.129 119.950 0.182 0.000 2.418 82 F HA 0.160 4.687 4.527 -0.001 0.000 0.341 82 F C 0.619 176.618 175.800 0.332 0.000 1.120 82 F CA -0.763 57.347 58.000 0.184 0.000 1.232 82 F CB 0.468 39.548 39.000 0.135 0.000 1.175 82 F HN 0.448 nan 8.300 nan 0.000 0.569 83 F N 3.322 123.456 119.950 0.307 0.000 2.602 83 F HA 0.109 4.635 4.527 -0.001 0.000 0.367 83 F C 0.117 176.055 175.800 0.230 0.000 1.126 83 F CA -0.501 57.606 58.000 0.179 0.000 1.321 83 F CB -0.393 38.728 39.000 0.202 0.000 1.094 83 F HN 0.251 nan 8.300 nan 0.000 0.594 84 F N -1.408 118.774 119.950 0.385 0.000 2.711 84 F HA 0.621 5.148 4.527 -0.001 0.000 0.313 84 F C -0.464 175.269 175.800 -0.111 0.000 1.141 84 F CA -1.775 56.289 58.000 0.107 0.000 0.941 84 F CB 0.018 39.024 39.000 0.010 0.000 1.349 84 F HN 0.358 nan 8.300 nan 0.000 0.464 85 T N -1.849 112.730 114.554 0.042 0.000 2.788 85 T HA 0.314 4.663 4.350 -0.001 0.000 0.287 85 T C 0.680 175.359 174.700 -0.034 0.000 1.007 85 T CA -0.478 61.360 62.100 -0.437 0.000 1.005 85 T CB 1.206 69.823 68.868 -0.417 0.000 1.012 85 T HN 0.791 nan 8.240 nan 0.000 0.530 86 K N 0.377 120.774 120.400 -0.005 0.000 2.148 86 K HA 0.262 4.582 4.320 -0.001 0.000 0.204 86 K C 0.964 177.656 176.600 0.153 0.000 1.050 86 K CA 0.959 57.245 56.287 -0.001 0.000 0.942 86 K CB -0.510 31.969 32.500 -0.035 0.000 0.724 86 K HN 1.091 nan 8.250 nan 0.000 0.446 87 G N 1.420 110.323 108.800 0.171 0.000 3.367 87 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.686 87 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.686 87 G C -1.575 173.554 174.900 0.383 0.000 1.146 87 G CA -0.988 44.273 45.100 0.267 0.000 0.913 87 G HN 0.236 nan 8.290 nan 0.000 0.554 88 H N 1.164 120.256 119.070 0.037 0.000 2.562 88 H HA 0.700 5.255 4.556 -0.001 0.000 0.314 88 H C -0.551 174.848 175.328 0.118 0.000 1.079 88 H CA -1.323 54.813 56.048 0.147 0.000 1.349 88 H CB 1.100 30.946 29.762 0.141 0.000 1.432 88 H HN 0.427 nan 8.280 nan 0.000 0.479 89 F N 2.195 122.244 119.950 0.166 0.000 2.477 89 F HA 0.276 4.803 4.527 -0.001 0.000 0.335 89 F C 0.292 176.138 175.800 0.078 0.000 1.130 89 F CA -0.901 57.123 58.000 0.040 0.000 0.948 89 F CB 0.655 39.668 39.000 0.021 0.000 1.154 89 F HN 0.643 nan 8.300 nan 0.000 0.439 90 H N 2.598 121.932 119.070 0.440 0.000 2.671 90 H HA 0.417 4.972 4.556 -0.001 0.000 0.372 90 H C 0.642 176.041 175.328 0.119 0.000 1.227 90 H CA 0.079 56.232 56.048 0.176 0.000 1.426 90 H CB 1.240 31.063 29.762 0.101 0.000 1.480 90 H HN 0.749 nan 8.280 nan 0.000 0.611 91 A N 2.154 125.101 122.820 0.212 0.000 1.878 91 A HA -0.003 4.317 4.320 -0.001 0.000 0.213 91 A C 0.631 178.258 177.584 0.072 0.000 1.192 91 A CA 0.683 52.791 52.037 0.117 0.000 0.619 91 A CB 0.041 19.099 19.000 0.096 0.000 0.837 91 A HN 0.583 nan 8.150 nan 0.000 0.446 92 K N 0.965 121.394 120.400 0.048 0.000 2.267 92 K HA 0.407 4.726 4.320 -0.001 0.000 0.282 92 K C 0.195 176.794 176.600 -0.001 0.000 1.078 92 K CA -0.261 56.027 56.287 0.002 0.000 0.903 92 K CB 1.108 33.592 32.500 -0.027 0.000 1.111 92 K HN 0.304 nan 8.250 nan 0.000 0.475 93 L N 1.890 123.079 121.223 -0.056 0.000 2.156 93 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 93 L C 1.470 178.121 176.870 -0.364 0.000 1.095 93 L CA 1.219 55.987 54.840 -0.119 0.000 0.770 93 L CB -0.060 41.913 42.059 -0.143 0.000 0.914 93 L HN 0.704 nan 8.230 nan 0.000 0.439 94 D N -0.667 119.446 120.400 -0.480 0.000 2.434 94 D HA -0.039 4.600 4.640 -0.001 0.000 0.232 94 D C 0.400 176.614 176.300 -0.143 0.000 1.166 94 D CA -0.293 53.395 54.000 -0.520 0.000 0.830 94 D CB -0.020 40.497 40.800 -0.473 0.000 0.960 94 D HN -0.091 nan 8.370 nan 0.000 0.497 95 R N 0.778 121.238 120.500 -0.066 0.000 2.438 95 R HA 0.619 4.958 4.340 -0.001 0.000 0.287 95 R C 0.376 176.710 176.300 0.056 0.000 1.077 95 R CA -0.625 55.469 56.100 -0.008 0.000 1.034 95 R CB 0.449 30.678 30.300 -0.118 0.000 0.993 95 R HN 0.211 nan 8.270 nan 0.000 0.459 96 A N 2.061 124.904 122.820 0.037 0.000 2.246 96 A HA 0.558 4.878 4.320 -0.001 0.000 0.291 96 A C -0.426 177.180 177.584 0.038 0.000 1.103 96 A CA -0.314 51.705 52.037 -0.030 0.000 0.844 96 A CB 0.682 19.666 19.000 -0.027 0.000 1.136 96 A HN 0.663 nan 8.150 nan 0.000 0.500 97 E N -0.990 119.196 120.200 -0.024 0.000 2.366 97 E HA 0.505 4.855 4.350 -0.001 0.000 0.278 97 E C -1.935 174.734 176.600 0.115 0.000 0.923 97 E CA -0.650 55.822 56.400 0.121 0.000 0.761 97 E CB 2.463 32.294 29.700 0.217 0.000 1.231 97 E HN 0.311 nan 8.360 nan 0.000 0.443 98 V N 3.018 123.026 119.914 0.158 0.000 2.444 98 V HA 0.336 4.456 4.120 -0.001 0.000 0.294 98 V C -1.267 174.903 176.094 0.126 0.000 1.022 98 V CA -0.662 61.730 62.300 0.154 0.000 0.850 98 V CB 0.672 32.565 31.823 0.116 0.000 0.992 98 V HN 0.545 nan 8.190 nan 0.000 0.426 99 Y N 3.302 123.596 120.300 -0.009 0.000 2.419 99 Y HA 0.723 5.272 4.550 -0.001 0.000 0.328 99 Y C 0.137 176.013 175.900 -0.040 0.000 1.162 99 Y CA -0.847 57.234 58.100 -0.032 0.000 1.174 99 Y CB 2.081 40.447 38.460 -0.158 0.000 1.228 99 Y HN 0.323 nan 8.280 nan 0.000 0.473 100 V N 2.288 122.244 119.914 0.070 0.000 2.612 100 V HA 0.593 4.712 4.120 -0.001 0.000 0.301 100 V C -0.552 175.522 176.094 -0.033 0.000 1.059 100 V CA -1.305 60.992 62.300 -0.005 0.000 0.886 100 V CB 1.497 33.283 31.823 -0.062 0.000 1.007 100 V HN 0.901 nan 8.190 nan 0.000 0.426 101 A N 5.030 127.820 122.820 -0.051 0.000 2.409 101 A HA 0.701 5.020 4.320 -0.001 0.000 0.262 101 A C 0.551 178.028 177.584 -0.178 0.000 1.113 101 A CA 0.019 51.992 52.037 -0.106 0.000 0.790 101 A CB 0.398 19.397 19.000 -0.001 0.000 1.046 101 A HN 0.901 nan 8.150 nan 0.000 0.496 102 L N 0.970 122.039 121.223 -0.256 0.000 2.600 102 L HA 0.376 4.716 4.340 -0.001 0.000 0.213 102 L C 0.819 177.598 176.870 -0.151 0.000 1.045 102 L CA 0.503 55.162 54.840 -0.302 0.000 0.863 102 L CB 0.231 42.030 42.059 -0.433 0.000 1.189 102 L HN 0.713 nan 8.230 nan 0.000 0.484 103 K N 0.077 120.391 120.400 -0.142 0.000 2.589 103 K HA 0.500 4.820 4.320 -0.001 0.000 0.253 103 K C -0.912 175.696 176.600 0.013 0.000 0.974 103 K CA 0.255 56.519 56.287 -0.038 0.000 0.835 103 K CB 2.052 34.539 32.500 -0.023 0.000 1.272 103 K HN 0.167 nan 8.250 nan 0.000 0.444 104 G N 2.508 111.390 108.800 0.137 0.000 2.315 104 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.296 104 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.296 104 G C -2.020 173.063 174.900 0.305 0.000 1.289 104 G CA -0.944 44.308 45.100 0.254 0.000 0.996 104 G HN 0.443 nan 8.290 nan 0.000 0.487 105 K N -0.189 120.338 120.400 0.211 0.000 2.323 105 K HA 0.750 5.069 4.320 -0.001 0.000 0.259 105 K C 0.443 176.816 176.600 -0.379 0.000 0.947 105 K CA 0.505 56.795 56.287 0.005 0.000 0.819 105 K CB 1.419 33.895 32.500 -0.039 0.000 1.109 105 K HN 1.527 nan 8.250 nan 0.000 0.429 106 G N 0.941 109.324 108.800 -0.695 0.000 2.677 106 G HA2 0.711 4.670 3.960 -0.001 0.000 0.283 106 G HA3 0.711 4.670 3.960 -0.001 0.000 0.283 106 G C -0.855 173.646 174.900 -0.664 0.000 1.221 106 G CA -0.346 44.117 45.100 -1.061 0.000 0.851 106 G HN 0.858 nan 8.290 nan 0.000 0.504 107 G N -1.377 107.014 108.800 -0.682 0.000 2.441 107 G HA2 0.562 4.521 3.960 -0.001 0.000 0.294 107 G HA3 0.562 4.521 3.960 -0.001 0.000 0.294 107 G C -1.679 172.801 174.900 -0.699 0.000 1.393 107 G CA -0.354 44.213 45.100 -0.887 0.000 0.796 107 G HN 0.799 nan 8.290 nan 0.000 0.494 108 M N 1.353 120.426 119.600 -0.879 0.000 2.190 108 M HA 0.580 5.059 4.480 -0.001 0.000 0.312 108 M C -1.136 175.036 176.300 -0.214 0.000 0.990 108 M CA -0.882 54.135 55.300 -0.473 0.000 0.927 108 M CB 1.604 33.909 32.600 -0.492 0.000 1.571 108 M HN 0.472 nan 8.290 nan 0.000 0.427 109 L N 5.939 127.155 121.223 -0.012 0.000 2.276 109 L HA 0.546 4.885 4.340 -0.001 0.000 0.286 109 L C -1.693 175.173 176.870 -0.008 0.000 1.061 109 L CA -0.505 54.377 54.840 0.070 0.000 0.807 109 L CB 0.945 42.899 42.059 -0.175 0.000 1.177 109 L HN 0.743 nan 8.230 nan 0.000 0.429 110 L N 4.633 125.917 121.223 0.100 0.000 2.354 110 L HA 0.568 4.907 4.340 -0.001 0.000 0.264 110 L C -0.730 176.376 176.870 0.394 0.000 1.008 110 L CA -0.314 54.650 54.840 0.206 0.000 0.819 110 L CB 2.109 44.173 42.059 0.008 0.000 1.339 110 L HN 0.598 nan 8.230 nan 0.000 0.420 111 Q N -0.379 119.674 119.800 0.422 0.000 2.352 111 Q HA 0.527 4.867 4.340 -0.001 0.000 0.270 111 Q C -0.958 174.870 176.000 -0.286 0.000 1.006 111 Q CA -0.931 54.951 55.803 0.132 0.000 0.880 111 Q CB 1.722 30.411 28.738 -0.081 0.000 1.392 111 Q HN 0.631 nan 8.270 nan 0.000 0.401 112 T N -0.774 113.371 114.554 -0.681 0.000 2.802 112 T HA 0.211 4.560 4.350 -0.001 0.000 0.305 112 T C -1.670 172.916 174.700 -0.189 0.000 1.053 112 T CA -0.741 60.924 62.100 -0.725 0.000 1.058 112 T CB 0.179 68.618 68.868 -0.715 0.000 0.988 112 T HN 0.499 nan 8.240 nan 0.000 0.539 113 P HA -0.096 nan 4.420 nan 0.000 0.217 113 P C 0.982 178.343 177.300 0.101 0.000 1.148 113 P CA 1.214 64.413 63.100 0.165 0.000 0.828 113 P CB -0.032 31.708 31.700 0.066 0.000 0.783 114 E N -1.988 118.233 120.200 0.035 0.000 2.435 114 E HA 0.225 4.575 4.350 -0.001 0.000 0.195 114 E C 1.295 178.029 176.600 0.222 0.000 1.029 114 E CA 0.765 57.228 56.400 0.105 0.000 0.865 114 E CB -0.514 29.209 29.700 0.038 0.000 0.833 114 E HN 0.179 nan 8.360 nan 0.000 0.510 115 G N 1.169 109.992 108.800 0.039 0.000 2.145 115 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.176 115 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.176 115 G C -0.893 173.917 174.900 -0.150 0.000 1.013 115 G CA -0.373 44.617 45.100 -0.182 0.000 0.689 115 G HN 0.105 nan 8.290 nan 0.000 0.506 116 D N 1.215 121.560 120.400 -0.090 0.000 2.325 116 D HA 0.565 5.205 4.640 -0.001 0.000 0.251 116 D C 0.701 177.047 176.300 0.076 0.000 1.196 116 D CA 1.011 54.999 54.000 -0.019 0.000 0.866 116 D CB 1.388 42.186 40.800 -0.003 0.000 1.101 116 D HN 0.676 nan 8.370 nan 0.000 0.476 117 A N 2.868 125.745 122.820 0.094 0.000 2.312 117 A HA 0.623 4.943 4.320 -0.001 0.000 0.328 117 A C 0.017 177.716 177.584 0.192 0.000 1.158 117 A CA -0.555 51.570 52.037 0.145 0.000 0.821 117 A CB 1.223 20.238 19.000 0.026 0.000 1.170 117 A HN 0.319 nan 8.150 nan 0.000 0.490 118 K N 1.045 121.563 120.400 0.198 0.000 2.501 118 K HA 0.421 4.741 4.320 -0.001 0.000 0.252 118 K C -1.855 174.827 176.600 0.137 0.000 0.934 118 K CA -0.412 55.935 56.287 0.099 0.000 0.797 118 K CB 1.253 33.700 32.500 -0.089 0.000 1.270 118 K HN 0.822 nan 8.250 nan 0.000 0.431 119 W N 7.526 128.766 121.300 -0.099 0.000 2.587 119 W HA 0.570 5.229 4.660 -0.001 0.000 0.324 119 W C -1.434 175.007 176.519 -0.130 0.000 1.040 119 W CA -0.892 56.382 57.345 -0.118 0.000 1.222 119 W CB 0.867 30.273 29.460 -0.091 0.000 1.381 119 W HN 0.337 nan 8.180 nan 0.000 0.483 120 I N 5.015 125.079 120.570 -0.844 0.000 2.466 120 I HA 0.102 4.272 4.170 -0.001 0.000 0.289 120 I C 0.414 175.850 176.117 -1.135 0.000 1.026 120 I CA -0.526 60.304 61.300 -0.783 0.000 1.078 120 I CB 1.707 39.415 38.000 -0.486 0.000 1.249 120 I HN 0.241 nan 8.210 nan 0.000 0.429 121 S N 6.294 121.502 115.700 -0.821 0.000 2.585 121 S HA 0.591 5.060 4.470 -0.001 0.000 0.273 121 S C -0.204 174.166 174.600 -0.383 0.000 1.339 121 S CA -0.154 57.690 58.200 -0.594 0.000 1.028 121 S CB 0.508 63.539 63.200 -0.282 0.000 0.906 121 S HN 0.501 nan 8.310 nan 0.000 0.528 122 M N 3.228 122.663 119.600 -0.274 0.000 2.164 122 M HA 0.267 4.747 4.480 -0.001 0.000 0.260 122 M C -1.232 175.101 176.300 0.055 0.000 0.974 122 M CA -0.412 54.841 55.300 -0.079 0.000 1.020 122 M CB 1.828 34.452 32.600 0.040 0.000 1.903 122 M HN 0.614 nan 8.290 nan 0.000 0.469 123 E N 2.378 122.609 120.200 0.052 0.000 2.264 123 E HA 0.688 5.037 4.350 -0.001 0.000 0.260 123 E C -2.759 173.891 176.600 0.083 0.000 0.961 123 E CA -2.265 54.188 56.400 0.087 0.000 0.834 123 E CB 0.234 29.953 29.700 0.032 0.000 1.230 123 E HN 0.191 nan 8.360 nan 0.000 0.412 124 P HA -0.006 nan 4.420 nan 0.000 0.261 124 P C 0.633 177.937 177.300 0.008 0.000 1.173 124 P CA 1.641 64.754 63.100 0.022 0.000 0.760 124 P CB 0.408 32.124 31.700 0.026 0.000 0.783 125 G N 1.903 110.694 108.800 -0.015 0.000 2.284 125 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.230 125 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.230 125 G C 0.187 175.077 174.900 -0.017 0.000 1.021 125 G CA 0.105 45.197 45.100 -0.013 0.000 0.619 125 G HN 0.614 nan 8.290 nan 0.000 0.510 126 T N 1.568 116.114 114.554 -0.014 0.000 2.867 126 T HA 0.461 4.810 4.350 -0.001 0.000 0.297 126 T C 0.138 174.826 174.700 -0.019 0.000 0.989 126 T CA 0.208 62.294 62.100 -0.023 0.000 1.159 126 T CB 2.395 71.244 68.868 -0.031 0.000 0.928 126 T HN 0.648 nan 8.240 nan 0.000 0.538 127 V N 4.574 124.478 119.914 -0.018 0.000 2.384 127 V HA 0.379 4.499 4.120 -0.001 0.000 0.287 127 V C 0.005 176.101 176.094 0.003 0.000 1.020 127 V CA -0.769 61.532 62.300 0.002 0.000 0.850 127 V CB 1.759 33.585 31.823 0.005 0.000 0.987 127 V HN 0.756 nan 8.190 nan 0.000 0.436 128 V N 5.229 125.153 119.914 0.017 0.000 2.435 128 V HA 0.349 4.468 4.120 -0.001 0.000 0.290 128 V C -0.727 175.398 176.094 0.052 0.000 1.030 128 V CA -0.842 61.447 62.300 -0.017 0.000 0.881 128 V CB 1.565 33.319 31.823 -0.115 0.000 0.983 128 V HN 0.797 nan 8.190 nan 0.000 0.445 129 Y N 5.050 125.298 120.300 -0.086 0.000 2.404 129 Y HA 0.548 5.097 4.550 -0.001 0.000 0.344 129 Y C -0.118 175.695 175.900 -0.145 0.000 0.970 129 Y CA -0.571 57.485 58.100 -0.074 0.000 1.180 129 Y CB 1.179 39.597 38.460 -0.070 0.000 1.138 129 Y HN 0.437 nan 8.280 nan 0.000 0.510 130 V N 9.926 129.512 119.914 -0.547 0.000 2.405 130 V HA 0.237 4.356 4.120 -0.001 0.000 0.264 130 V C -2.031 173.550 176.094 -0.855 0.000 1.048 130 V CA -1.691 60.231 62.300 -0.630 0.000 0.966 130 V CB 0.081 31.594 31.823 -0.516 0.000 1.015 130 V HN 0.712 nan 8.190 nan 0.000 0.477 131 P HA 0.327 nan 4.420 nan 0.000 0.276 131 P C -2.656 174.680 177.300 0.059 0.000 1.261 131 P CA -1.976 60.869 63.100 -0.425 0.000 0.800 131 P CB -0.158 31.534 31.700 -0.012 0.000 1.066 132 P HA -0.082 nan 4.420 nan 0.000 0.267 132 P C -0.436 177.083 177.300 0.365 0.000 1.195 132 P CA 0.799 64.004 63.100 0.175 0.000 0.773 132 P CB -0.316 31.513 31.700 0.215 0.000 0.837 133 Y N -3.364 117.021 120.300 0.142 0.000 4.881 133 Y HA -0.212 4.337 4.550 -0.001 0.000 0.241 133 Y C -0.029 175.829 175.900 -0.070 0.000 0.985 133 Y CA 0.537 58.673 58.100 0.061 0.000 1.976 133 Y CB -2.705 35.734 38.460 -0.035 0.000 1.528 133 Y HN 0.388 nan 8.280 nan 0.000 0.581 134 W N 1.144 122.436 121.300 -0.014 0.000 2.391 134 W HA 0.722 5.382 4.660 -0.001 0.000 0.311 134 W C 0.368 176.579 176.519 -0.513 0.000 1.087 134 W CA -0.334 56.886 57.345 -0.209 0.000 1.209 134 W CB 0.900 30.234 29.460 -0.210 0.000 1.273 134 W HN 0.161 nan 8.180 nan 0.000 0.482 135 A N 4.059 126.461 122.820 -0.696 0.000 2.366 135 A HA 0.603 4.923 4.320 -0.001 0.000 0.249 135 A C -0.426 177.124 177.584 -0.057 0.000 1.084 135 A CA 0.097 51.628 52.037 -0.844 0.000 0.794 135 A CB 0.224 18.290 19.000 -1.558 0.000 1.034 135 A HN 0.729 nan 8.150 nan 0.000 0.491 136 H N -0.293 118.671 119.070 -0.176 0.000 3.064 136 H HA 0.750 5.305 4.556 -0.001 0.000 0.352 136 H C -1.148 174.069 175.328 -0.184 0.000 1.260 136 H CA -1.013 54.938 56.048 -0.162 0.000 1.160 136 H CB 0.846 30.394 29.762 -0.356 0.000 1.879 136 H HN 0.878 nan 8.280 nan 0.000 0.544 137 R N 1.431 121.649 120.500 -0.471 0.000 2.604 137 R HA 0.472 4.812 4.340 -0.001 0.000 0.270 137 R C -1.408 174.625 176.300 -0.445 0.000 1.052 137 R CA -0.296 55.477 56.100 -0.545 0.000 0.902 137 R CB 2.027 31.820 30.300 -0.845 0.000 1.233 137 R HN 0.995 nan 8.270 nan 0.000 0.455 138 T N -0.045 114.320 114.554 -0.315 0.000 2.859 138 T HA 0.617 4.966 4.350 -0.001 0.000 0.281 138 T C -0.482 174.235 174.700 0.029 0.000 1.005 138 T CA -0.644 61.342 62.100 -0.190 0.000 1.025 138 T CB 1.760 70.496 68.868 -0.219 0.000 0.977 138 T HN 0.207 nan 8.240 nan 0.000 0.458 139 V N 3.052 122.995 119.914 0.049 0.000 2.604 139 V HA 0.494 4.613 4.120 -0.001 0.000 0.305 139 V C -0.230 175.830 176.094 -0.056 0.000 1.043 139 V CA -1.099 61.291 62.300 0.149 0.000 0.888 139 V CB 1.901 33.864 31.823 0.233 0.000 0.995 139 V HN 0.989 nan 8.190 nan 0.000 0.429 140 N N 4.035 122.751 118.700 0.026 0.000 2.414 140 N HA 0.326 5.065 4.740 -0.001 0.000 0.256 140 N C 0.301 175.569 175.510 -0.404 0.000 1.029 140 N CA -0.335 52.632 53.050 -0.138 0.000 0.948 140 N CB 1.221 39.776 38.487 0.114 0.000 1.102 140 N HN 0.787 nan 8.380 nan 0.000 0.496 141 I N 0.447 120.671 120.570 -0.577 0.000 4.025 141 I HA 0.516 4.686 4.170 -0.001 0.000 0.336 141 I C 0.650 176.433 176.117 -0.556 0.000 1.390 141 I CA -0.564 60.123 61.300 -1.021 0.000 1.099 141 I CB 0.486 38.060 38.000 -0.710 0.000 1.049 141 I HN 0.279 nan 8.210 nan 0.000 0.394 142 G N 0.720 109.354 108.800 -0.277 0.000 3.107 142 G HA2 0.337 4.296 3.960 -0.001 0.000 0.232 142 G HA3 0.337 4.296 3.960 -0.001 0.000 0.232 142 G C -0.890 174.002 174.900 -0.013 0.000 1.339 142 G CA -0.133 44.909 45.100 -0.096 0.000 1.033 142 G HN 0.157 nan 8.290 nan 0.000 0.567 143 D N -0.863 119.549 120.400 0.020 0.000 2.449 143 D HA 0.178 4.817 4.640 -0.001 0.000 0.210 143 D C 0.195 176.524 176.300 0.049 0.000 1.094 143 D CA 0.162 54.184 54.000 0.037 0.000 0.846 143 D CB 0.696 41.517 40.800 0.034 0.000 1.003 143 D HN 0.550 nan 8.370 nan 0.000 0.504 144 E N 0.432 120.665 120.200 0.055 0.000 2.222 144 E HA 0.512 4.861 4.350 -0.001 0.000 0.267 144 E C -2.630 174.017 176.600 0.079 0.000 0.963 144 E CA -2.513 53.926 56.400 0.064 0.000 0.837 144 E CB 0.733 30.468 29.700 0.057 0.000 1.183 144 E HN -0.233 nan 8.360 nan 0.000 0.403 145 P HA -0.105 nan 4.420 nan 0.000 0.261 145 P C -1.280 176.076 177.300 0.095 0.000 1.173 145 P CA 0.300 63.385 63.100 -0.025 0.000 0.760 145 P CB 0.131 31.698 31.700 -0.221 0.000 0.783 146 F N 5.276 125.213 119.950 -0.021 0.000 2.405 146 F HA 0.445 4.972 4.527 -0.001 0.000 0.355 146 F C -0.220 175.589 175.800 0.015 0.000 1.121 146 F CA -0.757 57.270 58.000 0.046 0.000 1.112 146 F CB 0.196 39.271 39.000 0.125 0.000 1.126 146 F HN 0.124 nan 8.300 nan 0.000 0.481 147 I N 7.965 128.279 120.570 -0.427 0.000 2.474 147 I HA 0.484 4.653 4.170 -0.001 0.000 0.294 147 I C -1.071 174.756 176.117 -0.484 0.000 1.005 147 I CA -0.902 60.136 61.300 -0.437 0.000 1.113 147 I CB 1.671 39.521 38.000 -0.251 0.000 1.289 147 I HN 0.549 nan 8.210 nan 0.000 0.436 148 F N 4.526 124.274 119.950 -0.336 0.000 2.654 148 F HA 0.714 5.240 4.527 -0.001 0.000 0.308 148 F C -1.720 173.997 175.800 -0.137 0.000 1.108 148 F CA -1.281 56.547 58.000 -0.287 0.000 0.957 148 F CB 1.423 40.264 39.000 -0.265 0.000 1.309 148 F HN 0.267 nan 8.300 nan 0.000 0.446 149 L N 2.893 124.190 121.223 0.123 0.000 2.309 149 L HA 0.929 5.268 4.340 -0.001 0.000 0.282 149 L C -0.803 176.083 176.870 0.027 0.000 1.036 149 L CA -0.643 54.241 54.840 0.074 0.000 0.806 149 L CB 1.320 43.357 42.059 -0.037 0.000 1.220 149 L HN 1.000 nan 8.230 nan 0.000 0.429 150 A N 5.600 128.420 122.820 0.002 0.000 2.371 150 A HA 0.837 5.157 4.320 -0.001 0.000 0.311 150 A C -1.200 176.420 177.584 0.060 0.000 1.068 150 A CA -0.387 51.486 52.037 -0.273 0.000 0.744 150 A CB 0.896 19.688 19.000 -0.348 0.000 1.239 150 A HN 0.605 nan 8.150 nan 0.000 0.435 151 I N 3.336 123.939 120.570 0.055 0.000 2.476 151 I HA 0.414 4.583 4.170 -0.001 0.000 0.281 151 I C -1.003 175.233 176.117 0.199 0.000 1.040 151 I CA -0.222 61.137 61.300 0.098 0.000 1.094 151 I CB 1.143 39.171 38.000 0.047 0.000 1.219 151 I HN 0.615 nan 8.210 nan 0.000 0.450 152 Y N 4.575 124.923 120.300 0.080 0.000 2.567 152 Y HA 0.890 5.439 4.550 -0.001 0.000 0.333 152 Y C -2.879 173.046 175.900 0.041 0.000 1.106 152 Y CA -4.250 53.894 58.100 0.073 0.000 1.157 152 Y CB -0.230 38.299 38.460 0.115 0.000 1.277 152 Y HN 0.262 nan 8.280 nan 0.000 0.490 153 P HA 0.178 nan 4.420 nan 0.000 0.271 153 P C 0.106 177.430 177.300 0.041 0.000 1.218 153 P CA 0.265 63.385 63.100 0.032 0.000 0.780 153 P CB 1.088 32.790 31.700 0.003 0.000 0.901 154 A N 2.629 125.456 122.820 0.012 0.000 2.067 154 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 154 A C 1.287 178.905 177.584 0.057 0.000 1.158 154 A CA 1.740 53.796 52.037 0.032 0.000 0.661 154 A CB -0.901 18.110 19.000 0.018 0.000 0.801 154 A HN 0.640 nan 8.150 nan 0.000 0.452 155 D N -1.314 119.103 120.400 0.027 0.000 2.463 155 D HA 0.452 5.091 4.640 -0.001 0.000 0.224 155 D C 1.063 177.352 176.300 -0.019 0.000 1.174 155 D CA 0.599 54.609 54.000 0.017 0.000 0.829 155 D CB -0.036 40.771 40.800 0.012 0.000 0.993 155 D HN 0.213 nan 8.370 nan 0.000 0.497 156 A N 0.620 123.400 122.820 -0.067 0.000 1.850 156 A HA 0.538 4.858 4.320 -0.001 0.000 0.212 156 A C 1.558 179.068 177.584 -0.123 0.000 1.208 156 A CA 1.122 53.019 52.037 -0.233 0.000 0.609 156 A CB -0.888 17.738 19.000 -0.623 0.000 0.860 156 A HN 0.761 nan 8.150 nan 0.000 0.448 157 G N -2.031 106.744 108.800 -0.042 0.000 2.728 157 G HA2 0.075 4.035 3.960 -0.001 0.000 0.294 157 G HA3 0.075 4.035 3.960 -0.001 0.000 0.294 157 G C -0.755 174.165 174.900 0.034 0.000 1.342 157 G CA -0.099 45.062 45.100 0.103 0.000 0.866 157 G HN 1.215 nan 8.290 nan 0.000 0.534 158 H N 0.322 119.506 119.070 0.190 0.000 3.172 158 H HA 0.746 5.301 4.556 -0.001 0.000 0.322 158 H C -0.038 175.405 175.328 0.191 0.000 1.003 158 H CA -0.067 56.109 56.048 0.214 0.000 1.466 158 H CB 1.912 31.759 29.762 0.142 0.000 1.673 158 H HN 0.762 nan 8.280 nan 0.000 0.512 159 D N -0.269 120.316 120.400 0.308 0.000 4.630 159 D HA 0.148 4.787 4.640 -0.001 0.000 0.339 159 D C -0.576 175.901 176.300 0.295 0.000 1.710 159 D CA -0.551 53.644 54.000 0.324 0.000 0.986 159 D CB 0.583 41.545 40.800 0.271 0.000 1.495 159 D HN 0.300 nan 8.370 nan 0.000 0.670 160 Y N 0.175 120.476 120.300 0.001 0.000 2.546 160 Y HA 0.300 4.850 4.550 -0.001 0.000 0.351 160 Y C 1.610 177.405 175.900 -0.176 0.000 1.266 160 Y CA 1.117 59.185 58.100 -0.053 0.000 1.487 160 Y CB 0.669 39.103 38.460 -0.044 0.000 1.365 160 Y HN 0.588 nan 8.280 nan 0.000 0.642 161 G N 0.913 109.618 108.800 -0.157 0.000 2.141 161 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.195 161 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.195 161 G C -0.107 174.676 174.900 -0.195 0.000 1.012 161 G CA -0.188 44.740 45.100 -0.287 0.000 0.696 161 G HN 0.638 nan 8.290 nan 0.000 0.508 162 T N 0.854 115.230 114.554 -0.296 0.000 2.939 162 T HA 0.183 4.533 4.350 -0.001 0.000 0.312 162 T C 1.951 176.580 174.700 -0.118 0.000 1.064 162 T CA 0.570 62.519 62.100 -0.252 0.000 1.136 162 T CB 0.462 69.025 68.868 -0.509 0.000 1.035 162 T HN 0.198 nan 8.240 nan 0.000 0.538 163 I N 1.881 122.431 120.570 -0.033 0.000 3.035 163 I HA 0.084 4.254 4.170 -0.001 0.000 0.271 163 I C 2.493 178.494 176.117 -0.193 0.000 1.190 163 I CA 0.559 61.859 61.300 0.001 0.000 1.472 163 I CB -1.562 36.568 38.000 0.217 0.000 1.116 163 I HN 0.716 nan 8.210 nan 0.000 0.443 164 A N 1.792 124.426 122.820 -0.311 0.000 1.969 164 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 164 A C 2.139 179.475 177.584 -0.412 0.000 1.169 164 A CA 1.833 53.479 52.037 -0.652 0.000 0.635 164 A CB -0.349 18.445 19.000 -0.343 0.000 0.810 164 A HN 0.599 nan 8.150 nan 0.000 0.445 165 E N -0.975 119.075 120.200 -0.250 0.000 2.162 165 E HA 0.109 4.458 4.350 -0.001 0.000 0.193 165 E C 1.973 178.493 176.600 -0.134 0.000 0.953 165 E CA 0.621 56.913 56.400 -0.180 0.000 0.849 165 E CB -0.124 29.484 29.700 -0.152 0.000 0.810 165 E HN 0.418 nan 8.360 nan 0.000 0.470 166 K N 0.508 120.841 120.400 -0.113 0.000 2.065 166 K HA 0.203 4.522 4.320 -0.001 0.000 0.211 166 K C 0.871 177.511 176.600 0.066 0.000 1.025 166 K CA 1.190 57.459 56.287 -0.029 0.000 0.948 166 K CB -0.155 32.329 32.500 -0.028 0.000 0.798 166 K HN 0.247 nan 8.250 nan 0.000 0.450 167 G N -0.198 108.634 108.800 0.052 0.000 2.482 167 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.214 167 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.214 167 G C -0.874 174.029 174.900 0.005 0.000 1.271 167 G CA -0.418 44.738 45.100 0.092 0.000 0.944 167 G HN 0.218 nan 8.290 nan 0.000 0.568 168 F N 0.885 120.800 119.950 -0.057 0.000 2.522 168 F HA 0.582 5.108 4.527 -0.001 0.000 0.324 168 F C 1.729 177.267 175.800 -0.438 0.000 1.077 168 F CA 0.342 58.182 58.000 -0.266 0.000 0.944 168 F CB 2.231 41.071 39.000 -0.267 0.000 1.175 168 F HN 0.727 nan 8.300 nan 0.000 0.468 169 S N 0.915 116.160 115.700 -0.759 0.000 2.399 169 S HA -0.013 4.457 4.470 -0.001 0.000 0.231 169 S C 0.407 174.769 174.600 -0.397 0.000 1.022 169 S CA 0.831 58.344 58.200 -1.144 0.000 0.983 169 S CB -0.274 62.196 63.200 -1.217 0.000 0.803 169 S HN 0.545 nan 8.310 nan 0.000 0.480 170 K N 0.986 121.265 120.400 -0.200 0.000 2.328 170 K HA 0.659 4.979 4.320 -0.001 0.000 0.246 170 K C -0.436 176.115 176.600 -0.082 0.000 0.955 170 K CA -0.837 55.385 56.287 -0.110 0.000 0.817 170 K CB 2.171 34.605 32.500 -0.111 0.000 1.208 170 K HN 0.381 nan 8.250 nan 0.000 0.432 171 I N -2.182 118.352 120.570 -0.060 0.000 3.023 171 I HA 0.628 4.798 4.170 -0.001 0.000 0.312 171 I C -0.673 175.397 176.117 -0.078 0.000 1.056 171 I CA -1.258 60.024 61.300 -0.030 0.000 1.033 171 I CB 1.890 39.933 38.000 0.072 0.000 1.233 171 I HN 0.109 nan 8.210 nan 0.000 0.462 172 V N 3.983 123.889 119.914 -0.013 0.000 2.444 172 V HA 0.577 4.697 4.120 -0.001 0.000 0.294 172 V C -0.072 176.106 176.094 0.141 0.000 1.022 172 V CA -0.389 61.887 62.300 -0.041 0.000 0.850 172 V CB 1.315 33.045 31.823 -0.154 0.000 0.992 172 V HN 0.757 nan 8.190 nan 0.000 0.426 173 I N 0.553 121.163 120.570 0.066 0.000 3.174 173 I HA 0.754 4.924 4.170 -0.001 0.000 0.313 173 I C -0.689 175.360 176.117 -0.114 0.000 1.155 173 I CA -0.924 60.324 61.300 -0.086 0.000 0.977 173 I CB 2.639 40.598 38.000 -0.069 0.000 1.248 173 I HN 0.578 nan 8.210 nan 0.000 0.453 174 E N 1.885 121.883 120.200 -0.337 0.000 2.114 174 E HA 0.313 4.662 4.350 -0.001 0.000 0.266 174 E C -1.258 175.279 176.600 -0.106 0.000 0.896 174 E CA -0.415 55.880 56.400 -0.174 0.000 0.750 174 E CB 1.228 30.755 29.700 -0.287 0.000 1.121 174 E HN 0.602 nan 8.360 nan 0.000 0.413 175 E N 3.687 123.864 120.200 -0.039 0.000 2.092 175 E HA 0.203 4.553 4.350 -0.001 0.000 0.271 175 E C -0.875 175.719 176.600 -0.010 0.000 0.919 175 E CA -0.324 56.059 56.400 -0.029 0.000 0.760 175 E CB 0.516 30.204 29.700 -0.020 0.000 1.106 175 E HN 0.663 nan 8.360 nan 0.000 0.408 176 N N 2.992 121.684 118.700 -0.013 0.000 2.758 176 N HA -0.282 4.457 4.740 -0.001 0.000 0.248 176 N C 0.639 176.154 175.510 0.008 0.000 1.076 176 N CA 0.283 53.331 53.050 -0.004 0.000 0.696 176 N CB -0.808 37.678 38.487 -0.002 0.000 0.979 176 N HN 0.911 nan 8.380 nan 0.000 0.550 177 G N -0.337 108.471 108.800 0.014 0.000 2.363 177 G HA2 -0.408 3.552 3.960 -0.001 0.000 0.238 177 G HA3 -0.408 3.552 3.960 -0.001 0.000 0.238 177 G C -0.015 174.918 174.900 0.056 0.000 1.062 177 G CA 0.718 45.837 45.100 0.033 0.000 0.629 177 G HN 0.688 nan 8.290 nan 0.000 0.514 178 E N 0.590 120.817 120.200 0.046 0.000 2.313 178 E HA 0.526 4.876 4.350 -0.001 0.000 0.272 178 E C 0.268 176.918 176.600 0.083 0.000 1.038 178 E CA -0.615 55.817 56.400 0.054 0.000 0.863 178 E CB 1.260 30.979 29.700 0.031 0.000 1.060 178 E HN 0.212 nan 8.360 nan 0.000 0.402 179 V N 4.257 124.226 119.914 0.093 0.000 2.583 179 V HA 0.259 4.379 4.120 -0.001 0.000 0.287 179 V C -0.061 176.040 176.094 0.012 0.000 1.051 179 V CA -0.047 62.319 62.300 0.110 0.000 1.010 179 V CB 1.085 32.954 31.823 0.076 0.000 0.988 179 V HN 0.652 nan 8.190 nan 0.000 0.478 180 K N 3.445 123.827 120.400 -0.030 0.000 2.601 180 K HA 0.430 4.750 4.320 -0.001 0.000 0.249 180 K C -1.497 174.992 176.600 -0.184 0.000 0.966 180 K CA -0.658 55.573 56.287 -0.093 0.000 0.827 180 K CB 2.363 34.836 32.500 -0.045 0.000 1.178 180 K HN 0.423 nan 8.250 nan 0.000 0.437 181 V N 4.071 123.816 119.914 -0.282 0.000 2.387 181 V HA 0.178 4.297 4.120 -0.001 0.000 0.260 181 V C 0.448 176.448 176.094 -0.157 0.000 1.054 181 V CA -0.565 61.547 62.300 -0.313 0.000 0.967 181 V CB 0.351 31.927 31.823 -0.411 0.000 1.036 181 V HN 0.547 nan 8.190 nan 0.000 0.481 182 V N 1.394 121.239 119.914 -0.114 0.000 3.155 182 V HA 0.712 4.831 4.120 -0.001 0.000 0.313 182 V C -0.324 175.744 176.094 -0.043 0.000 1.162 182 V CA -1.086 61.178 62.300 -0.060 0.000 1.048 182 V CB 2.129 33.929 31.823 -0.037 0.000 1.092 182 V HN 0.544 nan 8.190 nan 0.000 0.447 183 D N 2.151 122.542 120.400 -0.015 0.000 2.382 183 D HA 0.194 4.834 4.640 -0.001 0.000 0.240 183 D C -0.337 175.980 176.300 0.028 0.000 1.146 183 D CA 0.574 54.577 54.000 0.006 0.000 0.897 183 D CB 0.396 41.218 40.800 0.037 0.000 1.197 183 D HN 0.734 nan 8.370 nan 0.000 0.432 184 N N 1.689 120.419 118.700 0.050 0.000 2.426 184 N HA 0.168 4.908 4.740 -0.001 0.000 0.257 184 N C -1.794 173.801 175.510 0.142 0.000 1.002 184 N CA -1.833 51.273 53.050 0.094 0.000 0.942 184 N CB 1.399 39.948 38.487 0.103 0.000 1.112 184 N HN 0.036 nan 8.380 nan 0.000 0.499 185 P HA -0.071 nan 4.420 nan 0.000 0.221 185 P C 0.227 177.589 177.300 0.103 0.000 1.150 185 P CA 0.960 64.117 63.100 0.096 0.000 0.800 185 P CB 0.416 32.157 31.700 0.068 0.000 0.787 186 R N -1.320 119.251 120.500 0.119 0.000 2.335 186 R HA 0.077 4.416 4.340 -0.001 0.000 0.223 186 R C 0.664 177.047 176.300 0.138 0.000 0.940 186 R CA -0.111 56.047 56.100 0.097 0.000 1.086 186 R CB -0.200 30.146 30.300 0.078 0.000 1.073 186 R HN 0.347 nan 8.270 nan 0.000 0.504 187 W N 2.319 123.614 121.300 -0.008 0.000 2.376 187 W HA 0.353 5.013 4.660 -0.001 0.000 0.312 187 W C -1.014 175.492 176.519 -0.021 0.000 1.060 187 W CA -0.861 56.473 57.345 -0.017 0.000 1.221 187 W CB 0.679 30.137 29.460 -0.004 0.000 1.281 187 W HN -0.179 nan 8.180 nan 0.000 0.456 188 K N 0.000 120.004 120.400 -0.659 0.000 2.780 188 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 188 K CA 0.000 55.944 56.287 -0.571 0.000 0.838 188 K CB 0.000 32.276 32.500 -0.373 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543