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 1epy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD HEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN HHPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.690 176.300 -1.017 0.000 1.140 1 M CA 0.000 54.722 55.300 -0.963 0.000 0.988 1 M CB 0.000 31.776 32.600 -1.372 0.000 1.302 2 N N 1.649 119.905 118.700 -0.741 0.000 2.972 2 N HA 0.448 5.188 4.740 -0.001 0.000 0.262 2 N C -0.122 175.233 175.510 -0.257 0.000 1.478 2 N CA -0.638 52.202 53.050 -0.351 0.000 0.841 2 N CB 0.397 38.837 38.487 -0.078 0.000 1.512 2 N HN 0.716 nan 8.380 nan 0.000 0.548 3 I N -0.316 120.216 120.570 -0.064 0.000 2.264 3 I HA -0.048 4.121 4.170 -0.001 0.000 0.248 3 I C 1.166 177.142 176.117 -0.235 0.000 1.111 3 I CA 1.490 62.696 61.300 -0.156 0.000 1.382 3 I CB -0.479 37.383 38.000 -0.230 0.000 1.060 3 I HN 0.580 nan 8.210 nan 0.000 0.418 4 F N 0.902 120.795 119.950 -0.094 0.000 2.146 4 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 4 F C 2.482 178.325 175.800 0.072 0.000 1.096 4 F CA 1.749 59.752 58.000 0.006 0.000 1.275 4 F CB -0.743 38.247 39.000 -0.018 0.000 1.008 4 F HN 0.108 nan 8.300 nan 0.000 0.480 5 E N -0.107 120.153 120.200 0.100 0.000 2.077 5 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 5 E C 2.224 178.767 176.600 -0.095 0.000 0.989 5 E CA 1.299 57.686 56.400 -0.022 0.000 0.800 5 E CB -0.267 29.344 29.700 -0.149 0.000 0.746 5 E HN 0.395 nan 8.360 nan 0.000 0.452 6 M N 0.599 120.070 119.600 -0.216 0.000 2.065 6 M HA -0.206 4.273 4.480 -0.001 0.000 0.259 6 M C 2.143 178.351 176.300 -0.153 0.000 1.071 6 M CA 1.605 56.704 55.300 -0.335 0.000 1.109 6 M CB -0.058 32.306 32.600 -0.393 0.000 1.313 6 M HN 0.157 nan 8.290 nan 0.000 0.408 7 L N -0.325 120.837 121.223 -0.102 0.000 2.201 7 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 7 L C 2.565 179.366 176.870 -0.116 0.000 1.105 7 L CA 0.809 55.579 54.840 -0.118 0.000 0.775 7 L CB -0.495 41.441 42.059 -0.205 0.000 0.913 7 L HN 0.340 nan 8.230 nan 0.000 0.440 8 R N 0.792 121.256 120.500 -0.059 0.000 2.092 8 R HA -0.121 4.218 4.340 -0.001 0.000 0.231 8 R C 1.961 178.219 176.300 -0.071 0.000 1.119 8 R CA 1.560 57.571 56.100 -0.148 0.000 0.970 8 R CB -0.479 29.782 30.300 -0.064 0.000 0.864 8 R HN 0.251 nan 8.270 nan 0.000 0.440 9 I N 0.556 121.123 120.570 -0.005 0.000 2.252 9 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 9 I C 1.364 177.523 176.117 0.070 0.000 1.102 9 I CA 1.516 62.849 61.300 0.055 0.000 1.385 9 I CB -0.216 37.874 38.000 0.151 0.000 1.064 9 I HN 0.193 nan 8.210 nan 0.000 0.414 10 D N 0.369 120.822 120.400 0.089 0.000 2.149 10 D HA -0.128 4.512 4.640 -0.001 0.000 0.201 10 D C 2.026 178.354 176.300 0.047 0.000 0.972 10 D CA 1.094 55.150 54.000 0.093 0.000 0.835 10 D CB -0.059 40.816 40.800 0.125 0.000 0.966 10 D HN 0.369 nan 8.370 nan 0.000 0.476 11 E N 0.097 120.298 120.200 0.001 0.000 2.364 11 E HA 0.220 4.570 4.350 -0.001 0.000 0.196 11 E C 1.403 178.012 176.600 0.015 0.000 0.990 11 E CA 0.457 56.877 56.400 0.033 0.000 0.886 11 E CB 0.814 30.531 29.700 0.028 0.000 0.866 11 E HN 0.183 nan 8.360 nan 0.000 0.493 12 G N 1.785 110.561 108.800 -0.041 0.000 2.698 12 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.233 12 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.233 12 G C -0.875 173.985 174.900 -0.068 0.000 1.352 12 G CA -0.074 44.995 45.100 -0.053 0.000 0.879 12 G HN 0.200 nan 8.290 nan 0.000 0.567 13 L N 0.151 121.338 121.223 -0.060 0.000 2.482 13 L HA 0.817 5.157 4.340 -0.001 0.000 0.269 13 L C -0.387 176.466 176.870 -0.027 0.000 0.967 13 L CA -0.836 53.980 54.840 -0.040 0.000 0.851 13 L CB 1.677 43.704 42.059 -0.053 0.000 1.242 13 L HN 0.762 nan 8.230 nan 0.000 0.404 14 R N 5.935 126.455 120.500 0.033 0.000 2.534 14 R HA 0.485 4.825 4.340 -0.001 0.000 0.301 14 R C -0.061 176.303 176.300 0.107 0.000 0.961 14 R CA -0.593 55.523 56.100 0.026 0.000 0.871 14 R CB 1.798 32.066 30.300 -0.054 0.000 1.170 14 R HN 0.798 nan 8.270 nan 0.000 0.446 15 L N 0.566 121.831 121.223 0.071 0.000 2.607 15 L HA 0.230 4.569 4.340 -0.001 0.000 0.228 15 L C 0.749 177.675 176.870 0.093 0.000 1.123 15 L CA 0.357 55.242 54.840 0.076 0.000 0.890 15 L CB 0.064 42.148 42.059 0.042 0.000 1.103 15 L HN 0.244 nan 8.230 nan 0.000 0.468 16 K N 1.120 121.597 120.400 0.129 0.000 2.318 16 K HA 0.449 4.768 4.320 -0.001 0.000 0.249 16 K C -0.433 176.301 176.600 0.223 0.000 0.942 16 K CA -0.877 55.492 56.287 0.137 0.000 0.808 16 K CB 2.319 34.883 32.500 0.107 0.000 1.189 16 K HN -0.134 nan 8.250 nan 0.000 0.428 17 I N 4.175 124.848 120.570 0.171 0.000 2.815 17 I HA -0.098 4.071 4.170 -0.001 0.000 0.291 17 I C -0.019 176.289 176.117 0.319 0.000 1.209 17 I CA 0.494 61.909 61.300 0.191 0.000 1.431 17 I CB -0.040 38.008 38.000 0.081 0.000 1.351 17 I HN 0.523 nan 8.210 nan 0.000 0.585 18 Y N 4.413 124.843 120.300 0.217 0.000 2.597 18 Y HA 0.522 5.071 4.550 -0.001 0.000 0.340 18 Y C -1.200 174.825 175.900 0.208 0.000 1.097 18 Y CA -1.531 56.689 58.100 0.200 0.000 1.037 18 Y CB 0.913 39.445 38.460 0.120 0.000 1.305 18 Y HN 0.266 nan 8.280 nan 0.000 0.463 19 K N 3.609 124.098 120.400 0.147 0.000 2.276 19 K HA 0.128 4.447 4.320 -0.001 0.000 0.285 19 K C -0.663 175.969 176.600 0.054 0.000 1.062 19 K CA -0.397 55.825 56.287 -0.108 0.000 0.918 19 K CB 0.811 33.205 32.500 -0.176 0.000 1.055 19 K HN 0.906 nan 8.250 nan 0.000 0.477 20 D N 0.627 121.003 120.400 -0.039 0.000 2.478 20 D HA -0.060 4.579 4.640 -0.001 0.000 0.274 20 D C 1.185 177.541 176.300 0.093 0.000 1.234 20 D CA -0.025 54.076 54.000 0.168 0.000 1.069 20 D CB 0.100 41.019 40.800 0.198 0.000 1.113 20 D HN 0.679 nan 8.370 nan 0.000 0.571 21 H N -2.284 116.798 119.070 0.020 0.000 2.518 21 H HA 0.016 4.571 4.556 -0.002 0.000 0.292 21 H C 0.583 175.833 175.328 -0.131 0.000 1.068 21 H CA 1.194 57.218 56.048 -0.041 0.000 1.275 21 H CB 0.072 29.819 29.762 -0.025 0.000 1.375 21 H HN 0.299 nan 8.280 nan 0.000 0.563 22 E N 0.269 120.089 120.200 -0.632 0.000 2.481 22 E HA 0.128 4.477 4.350 -0.001 0.000 0.198 22 E C 1.280 177.425 176.600 -0.757 0.000 1.027 22 E CA 0.457 56.373 56.400 -0.807 0.000 0.900 22 E CB 1.046 30.081 29.700 -1.109 0.000 0.993 22 E HN 0.765 nan 8.360 nan 0.000 0.482 23 G N 1.390 109.887 108.800 -0.506 0.000 2.132 23 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.234 23 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.234 23 G C -0.109 174.546 174.900 -0.407 0.000 0.989 23 G CA -0.028 44.833 45.100 -0.399 0.000 0.676 23 G HN 0.299 nan 8.290 nan 0.000 0.522 24 Y N -0.873 119.283 120.300 -0.241 0.000 2.376 24 Y HA 0.599 5.148 4.550 -0.001 0.000 0.325 24 Y C 0.829 176.545 175.900 -0.308 0.000 1.199 24 Y CA -1.396 56.557 58.100 -0.245 0.000 1.206 24 Y CB 0.904 39.294 38.460 -0.116 0.000 1.229 24 Y HN 0.145 nan 8.280 nan 0.000 0.480 25 Y N 1.054 121.404 120.300 0.083 0.000 2.304 25 Y HA 0.342 4.892 4.550 -0.002 0.000 0.328 25 Y C 0.317 176.141 175.900 -0.127 0.000 1.123 25 Y CA 0.003 58.069 58.100 -0.057 0.000 1.218 25 Y CB 1.254 39.703 38.460 -0.020 0.000 1.207 25 Y HN 0.516 nan 8.280 nan 0.000 0.495 26 T N 4.304 118.773 114.554 -0.142 0.000 2.843 26 T HA 0.656 5.005 4.350 -0.001 0.000 0.302 26 T C -1.412 173.137 174.700 -0.251 0.000 1.232 26 T CA -0.669 61.276 62.100 -0.257 0.000 1.009 26 T CB 2.072 70.620 68.868 -0.534 0.000 1.254 26 T HN 0.568 nan 8.240 nan 0.000 0.504 27 I N -0.584 120.011 120.570 0.043 0.000 3.149 27 I HA 0.587 4.756 4.170 -0.001 0.000 0.310 27 I C 0.589 176.873 176.117 0.279 0.000 1.343 27 I CA 0.374 61.805 61.300 0.219 0.000 0.955 27 I CB 1.599 39.701 38.000 0.171 0.000 1.309 27 I HN 0.924 nan 8.210 nan 0.000 0.478 28 G N 3.406 112.352 108.800 0.244 0.000 2.556 28 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.283 28 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.283 28 G C -0.167 174.823 174.900 0.151 0.000 1.177 28 G CA 0.408 45.607 45.100 0.165 0.000 0.978 28 G HN 0.756 nan 8.290 nan 0.000 0.554 29 I N 2.544 123.168 120.570 0.091 0.000 2.417 29 I HA 0.490 4.659 4.170 -0.001 0.000 0.283 29 I C 1.335 177.553 176.117 0.168 0.000 1.121 29 I CA 0.782 62.052 61.300 -0.050 0.000 1.211 29 I CB 0.393 38.060 38.000 -0.555 0.000 1.492 29 I HN 1.807 nan 8.210 nan 0.000 0.522 30 G N 2.925 111.884 108.800 0.265 0.000 2.198 30 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.260 30 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.260 30 G C 0.148 175.240 174.900 0.320 0.000 1.025 30 G CA 0.024 45.337 45.100 0.356 0.000 0.769 30 G HN 0.728 nan 8.290 nan 0.000 0.507 31 H N -0.373 118.812 119.070 0.193 0.000 2.782 31 H HA 0.536 5.091 4.556 -0.001 0.000 0.285 31 H C 0.626 175.986 175.328 0.054 0.000 1.093 31 H CA -0.730 55.383 56.048 0.109 0.000 1.410 31 H CB 0.532 30.365 29.762 0.117 0.000 1.439 31 H HN 0.395 nan 8.280 nan 0.000 0.469 32 L N 5.607 126.606 121.223 -0.374 0.000 2.410 32 L HA 0.110 4.449 4.340 -0.001 0.000 0.273 32 L C -0.237 176.490 176.870 -0.238 0.000 1.152 32 L CA 0.377 55.082 54.840 -0.226 0.000 0.855 32 L CB 0.386 42.331 42.059 -0.191 0.000 1.129 32 L HN 0.864 nan 8.230 nan 0.000 0.463 33 L N 2.823 124.019 121.223 -0.046 0.000 2.269 33 L HA 0.271 4.610 4.340 -0.001 0.000 0.200 33 L C 0.712 177.575 176.870 -0.011 0.000 1.069 33 L CA 0.576 55.427 54.840 0.017 0.000 0.804 33 L CB -0.004 42.104 42.059 0.082 0.000 0.987 33 L HN 0.768 nan 8.230 nan 0.000 0.468 34 T N -1.679 112.880 114.554 0.008 0.000 2.957 34 T HA 0.200 4.549 4.350 -0.001 0.000 0.336 34 T C -0.248 174.428 174.700 -0.041 0.000 1.462 34 T CA -0.602 61.493 62.100 -0.010 0.000 1.073 34 T CB 1.910 70.804 68.868 0.044 0.000 1.319 34 T HN -0.061 nan 8.240 nan 0.000 0.485 35 K N 1.243 121.544 120.400 -0.166 0.000 2.404 35 K HA 0.217 4.537 4.320 -0.001 0.000 0.194 35 K C 0.888 177.464 176.600 -0.039 0.000 1.023 35 K CA -0.047 56.039 56.287 -0.334 0.000 1.094 35 K CB 0.302 32.480 32.500 -0.536 0.000 0.841 35 K HN 0.511 nan 8.250 nan 0.000 0.523 36 S N 0.722 116.447 115.700 0.041 0.000 2.601 36 S HA 0.201 4.670 4.470 -0.001 0.000 0.271 36 S C -1.901 172.817 174.600 0.197 0.000 1.305 36 S CA -1.416 56.840 58.200 0.093 0.000 1.022 36 S CB 0.923 64.158 63.200 0.059 0.000 0.940 36 S HN -0.099 nan 8.310 nan 0.000 0.525 37 P HA 0.091 nan 4.420 nan 0.000 0.234 37 P C 0.114 177.585 177.300 0.284 0.000 1.167 37 P CA 0.361 63.579 63.100 0.196 0.000 0.763 37 P CB -0.041 31.723 31.700 0.107 0.000 0.835 38 S N 0.152 115.978 115.700 0.209 0.000 2.452 38 S HA 0.201 4.670 4.470 -0.001 0.000 0.284 38 S C 1.027 175.605 174.600 -0.036 0.000 1.171 38 S CA -0.688 57.574 58.200 0.104 0.000 1.064 38 S CB 0.082 63.304 63.200 0.037 0.000 0.967 38 S HN -0.127 nan 8.310 nan 0.000 0.484 39 L N 6.164 127.305 121.223 -0.137 0.000 2.191 39 L HA -0.001 4.338 4.340 -0.001 0.000 0.212 39 L C 1.729 178.436 176.870 -0.272 0.000 1.103 39 L CA 1.807 56.379 54.840 -0.447 0.000 0.769 39 L CB -0.690 41.215 42.059 -0.257 0.000 0.908 39 L HN 0.611 nan 8.230 nan 0.000 0.438 40 N N 0.240 118.861 118.700 -0.130 0.000 2.084 40 N HA -0.127 4.613 4.740 -0.001 0.000 0.190 40 N C 1.875 177.336 175.510 -0.080 0.000 1.030 40 N CA 1.659 54.658 53.050 -0.084 0.000 0.849 40 N CB -0.528 37.934 38.487 -0.041 0.000 1.012 40 N HN 0.510 nan 8.380 nan 0.000 0.423 41 A N 0.717 123.496 122.820 -0.068 0.000 1.902 41 A HA 0.028 4.347 4.320 -0.001 0.000 0.217 41 A C 2.310 179.855 177.584 -0.065 0.000 1.181 41 A CA 1.956 53.967 52.037 -0.045 0.000 0.623 41 A CB -0.884 18.109 19.000 -0.012 0.000 0.818 41 A HN 0.319 nan 8.150 nan 0.000 0.443 42 A N -0.523 122.215 122.820 -0.137 0.000 1.930 42 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 42 A C 2.100 179.620 177.584 -0.108 0.000 1.175 42 A CA 1.925 53.877 52.037 -0.142 0.000 0.627 42 A CB -0.387 18.391 19.000 -0.371 0.000 0.815 42 A HN 0.511 nan 8.150 nan 0.000 0.443 43 K N -0.460 119.860 120.400 -0.133 0.000 2.097 43 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 43 K C 2.447 179.020 176.600 -0.044 0.000 1.049 43 K CA 1.372 57.610 56.287 -0.082 0.000 0.933 43 K CB -0.155 32.295 32.500 -0.084 0.000 0.717 43 K HN 0.478 nan 8.250 nan 0.000 0.442 44 S N 0.539 116.214 115.700 -0.042 0.000 2.368 44 S HA -0.121 4.348 4.470 -0.001 0.000 0.224 44 S C 1.698 176.291 174.600 -0.012 0.000 1.029 44 S CA 1.038 59.224 58.200 -0.023 0.000 0.988 44 S CB -0.116 63.071 63.200 -0.022 0.000 0.838 44 S HN 0.214 nan 8.310 nan 0.000 0.462 45 E N 0.919 121.114 120.200 -0.009 0.000 2.077 45 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 45 E C 2.096 178.709 176.600 0.023 0.000 0.989 45 E CA 0.937 57.344 56.400 0.012 0.000 0.800 45 E CB -0.612 29.102 29.700 0.022 0.000 0.746 45 E HN 0.495 nan 8.360 nan 0.000 0.452 46 L N 1.957 123.189 121.223 0.015 0.000 2.017 46 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 46 L C 1.567 178.438 176.870 0.003 0.000 1.073 46 L CA 1.955 56.805 54.840 0.017 0.000 0.745 46 L CB -0.459 41.607 42.059 0.012 0.000 0.894 46 L HN -0.091 nan 8.230 nan 0.000 0.432 47 D N -0.379 120.020 120.400 -0.003 0.000 2.144 47 D HA -0.226 4.413 4.640 -0.001 0.000 0.199 47 D C 2.114 178.413 176.300 -0.003 0.000 0.984 47 D CA 1.447 55.444 54.000 -0.004 0.000 0.834 47 D CB -0.126 40.670 40.800 -0.007 0.000 0.955 47 D HN 0.452 nan 8.370 nan 0.000 0.465 48 K N 0.727 121.127 120.400 0.001 0.000 2.097 48 K HA -0.072 4.248 4.320 -0.001 0.000 0.206 48 K C 1.956 178.558 176.600 0.003 0.000 1.049 48 K CA 1.300 57.589 56.287 0.002 0.000 0.933 48 K CB -0.015 32.488 32.500 0.005 0.000 0.717 48 K HN 0.025 nan 8.250 nan 0.000 0.442 49 A N 1.223 124.046 122.820 0.004 0.000 1.930 49 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 49 A C 2.020 179.590 177.584 -0.023 0.000 1.175 49 A CA 1.129 53.161 52.037 -0.008 0.000 0.627 49 A CB -0.319 18.669 19.000 -0.019 0.000 0.815 49 A HN 0.306 nan 8.150 nan 0.000 0.443 50 I N -1.544 119.013 120.570 -0.021 0.000 2.480 50 I HA 0.072 4.241 4.170 -0.001 0.000 0.251 50 I C 1.848 177.960 176.117 -0.009 0.000 1.124 50 I CA 1.612 62.901 61.300 -0.018 0.000 1.444 50 I CB -1.490 36.501 38.000 -0.015 0.000 1.098 50 I HN 0.540 nan 8.210 nan 0.000 0.428 51 G N 2.471 111.267 108.800 -0.006 0.000 2.131 51 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.201 51 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.201 51 G C 0.324 175.222 174.900 -0.003 0.000 1.000 51 G CA 0.287 45.385 45.100 -0.004 0.000 0.680 51 G HN 0.611 nan 8.290 nan 0.000 0.514 52 R N -1.995 118.504 120.500 -0.003 0.000 2.741 52 R HA 0.539 4.878 4.340 -0.001 0.000 0.274 52 R C -1.358 174.941 176.300 -0.002 0.000 1.029 52 R CA -1.007 55.091 56.100 -0.002 0.000 0.880 52 R CB 0.159 30.459 30.300 -0.001 0.000 1.264 52 R HN 0.002 nan 8.270 nan 0.000 0.465 53 N N 0.544 119.243 118.700 -0.002 0.000 2.439 53 N HA 0.092 4.831 4.740 -0.001 0.000 0.243 53 N C 0.426 175.936 175.510 -0.001 0.000 1.088 53 N CA 0.160 53.209 53.050 -0.003 0.000 0.940 53 N CB 1.480 39.965 38.487 -0.003 0.000 1.180 53 N HN 0.679 nan 8.380 nan 0.000 0.505 54 T N -0.196 114.358 114.554 -0.001 0.000 3.044 54 T HA 0.038 4.387 4.350 -0.001 0.000 0.255 54 T C 0.910 175.612 174.700 0.004 0.000 1.073 54 T CA 0.029 62.131 62.100 0.003 0.000 1.125 54 T CB -0.127 68.744 68.868 0.004 0.000 0.908 54 T HN 0.484 nan 8.240 nan 0.000 0.480 55 N N 1.109 119.809 118.700 -0.002 0.000 2.725 55 N HA -0.165 4.574 4.740 -0.001 0.000 0.249 55 N C 0.922 176.433 175.510 0.001 0.000 1.103 55 N CA 1.452 54.501 53.050 -0.003 0.000 0.707 55 N CB -1.611 36.877 38.487 0.001 0.000 1.043 55 N HN 1.176 nan 8.380 nan 0.000 0.553 56 G N -2.852 105.948 108.800 0.001 0.000 2.148 56 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.254 56 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.254 56 G C -0.108 174.811 174.900 0.031 0.000 0.981 56 G CA 0.404 45.509 45.100 0.009 0.000 0.670 56 G HN 0.893 nan 8.290 nan 0.000 0.528 57 V N 1.595 121.525 119.914 0.027 0.000 2.656 57 V HA 0.809 4.928 4.120 -0.001 0.000 0.307 57 V C 0.454 176.566 176.094 0.029 0.000 1.051 57 V CA -0.392 61.929 62.300 0.034 0.000 0.893 57 V CB 1.891 33.730 31.823 0.028 0.000 0.999 57 V HN 0.731 nan 8.190 nan 0.000 0.426 58 I N 0.796 121.387 120.570 0.035 0.000 3.145 58 I HA 0.873 5.042 4.170 -0.001 0.000 0.313 58 I C 0.159 176.292 176.117 0.026 0.000 1.122 58 I CA -0.680 60.637 61.300 0.028 0.000 0.987 58 I CB 2.506 40.523 38.000 0.029 0.000 1.236 58 I HN 0.643 nan 8.210 nan 0.000 0.453 59 T N -0.938 113.628 114.554 0.021 0.000 2.881 59 T HA 0.306 4.655 4.350 -0.001 0.000 0.278 59 T C 0.753 175.467 174.700 0.023 0.000 0.982 59 T CA -0.267 61.844 62.100 0.019 0.000 0.989 59 T CB 1.734 70.610 68.868 0.013 0.000 1.058 59 T HN 0.937 nan 8.240 nan 0.000 0.529 60 K N 0.293 120.704 120.400 0.019 0.000 2.097 60 K HA -0.131 4.188 4.320 -0.001 0.000 0.205 60 K C 1.575 178.193 176.600 0.029 0.000 1.050 60 K CA 1.798 58.098 56.287 0.022 0.000 0.938 60 K CB -0.314 32.194 32.500 0.013 0.000 0.718 60 K HN 0.647 nan 8.250 nan 0.000 0.442 61 D N 0.774 121.187 120.400 0.022 0.000 2.117 61 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 61 D C 1.700 178.019 176.300 0.031 0.000 0.982 61 D CA 1.212 55.227 54.000 0.024 0.000 0.828 61 D CB -0.058 40.750 40.800 0.013 0.000 0.967 61 D HN 0.438 nan 8.370 nan 0.000 0.464 62 E N 1.056 121.271 120.200 0.025 0.000 2.058 62 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 62 E C 2.194 178.814 176.600 0.034 0.000 0.997 62 E CA 1.032 57.445 56.400 0.021 0.000 0.801 62 E CB -0.067 29.641 29.700 0.013 0.000 0.746 62 E HN 0.178 nan 8.360 nan 0.000 0.450 63 A N 1.365 124.213 122.820 0.046 0.000 1.902 63 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 63 A C 1.913 179.576 177.584 0.132 0.000 1.181 63 A CA 1.581 53.660 52.037 0.070 0.000 0.623 63 A CB -0.423 18.612 19.000 0.060 0.000 0.818 63 A HN 0.183 nan 8.150 nan 0.000 0.443 64 E N -0.704 119.575 120.200 0.131 0.000 2.150 64 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 64 E C 2.045 178.767 176.600 0.202 0.000 0.985 64 E CA 1.266 57.792 56.400 0.209 0.000 0.814 64 E CB -0.086 29.693 29.700 0.130 0.000 0.752 64 E HN 0.677 nan 8.360 nan 0.000 0.466 65 K N 1.071 121.539 120.400 0.114 0.000 2.057 65 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 65 K C 2.062 178.724 176.600 0.103 0.000 1.050 65 K CA 0.699 57.036 56.287 0.083 0.000 0.935 65 K CB 0.016 32.539 32.500 0.038 0.000 0.715 65 K HN 0.050 nan 8.250 nan 0.000 0.439 66 L N 0.211 121.490 121.223 0.093 0.000 2.042 66 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 66 L C 2.390 179.417 176.870 0.261 0.000 1.076 66 L CA 1.115 55.992 54.840 0.062 0.000 0.749 66 L CB -0.504 41.498 42.059 -0.094 0.000 0.893 66 L HN 0.248 nan 8.230 nan 0.000 0.432 67 F N 1.184 121.234 119.950 0.167 0.000 2.102 67 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 67 F C 2.466 178.468 175.800 0.337 0.000 1.105 67 F CA 1.481 59.657 58.000 0.294 0.000 1.239 67 F CB -0.677 38.481 39.000 0.263 0.000 0.991 67 F HN 0.125 nan 8.300 nan 0.000 0.474 68 N N 0.240 119.079 118.700 0.232 0.000 2.069 68 N HA -0.224 4.515 4.740 -0.001 0.000 0.191 68 N C 1.837 177.419 175.510 0.120 0.000 1.031 68 N CA 1.751 54.891 53.050 0.150 0.000 0.852 68 N CB -0.335 38.202 38.487 0.083 0.000 1.018 68 N HN 0.521 nan 8.380 nan 0.000 0.423 69 Q N 0.394 120.265 119.800 0.119 0.000 2.124 69 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 69 Q C 1.210 177.262 176.000 0.087 0.000 0.977 69 Q CA 1.100 56.955 55.803 0.087 0.000 0.850 69 Q CB 0.034 28.815 28.738 0.071 0.000 0.901 69 Q HN 0.294 nan 8.270 nan 0.000 0.429 70 D N -0.252 120.238 120.400 0.151 0.000 2.117 70 D HA -0.108 4.532 4.640 -0.001 0.000 0.198 70 D C 1.919 178.278 176.300 0.098 0.000 0.982 70 D CA 0.805 54.866 54.000 0.103 0.000 0.828 70 D CB -0.048 40.868 40.800 0.194 0.000 0.967 70 D HN 0.031 nan 8.370 nan 0.000 0.464 71 V N 0.785 120.779 119.914 0.132 0.000 2.358 71 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 71 V C 1.965 178.042 176.094 -0.029 0.000 1.047 71 V CA 1.637 63.930 62.300 -0.011 0.000 1.035 71 V CB -0.429 31.111 31.823 -0.472 0.000 0.658 71 V HN 0.067 nan 8.190 nan 0.000 0.452 72 D N 0.199 120.602 120.400 0.005 0.000 2.116 72 D HA -0.189 4.450 4.640 -0.001 0.000 0.193 72 D C 2.164 178.453 176.300 -0.018 0.000 0.998 72 D CA 1.650 55.653 54.000 0.003 0.000 0.836 72 D CB -0.196 40.619 40.800 0.025 0.000 0.951 72 D HN 0.400 nan 8.370 nan 0.000 0.449 73 A N 0.251 123.061 122.820 -0.016 0.000 1.933 73 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 73 A C 2.260 179.809 177.584 -0.059 0.000 1.175 73 A CA 2.079 54.093 52.037 -0.038 0.000 0.628 73 A CB -0.881 18.092 19.000 -0.045 0.000 0.814 73 A HN 0.296 nan 8.150 nan 0.000 0.444 74 A N -0.523 122.267 122.820 -0.050 0.000 1.902 74 A HA 0.013 4.332 4.320 -0.001 0.000 0.217 74 A C 2.220 179.753 177.584 -0.086 0.000 1.181 74 A CA 1.761 53.769 52.037 -0.047 0.000 0.623 74 A CB -0.901 18.125 19.000 0.043 0.000 0.818 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 V N 0.329 120.187 119.914 -0.094 0.000 2.295 75 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 75 V C 2.621 178.620 176.094 -0.159 0.000 1.049 75 V CA 2.146 64.350 62.300 -0.160 0.000 1.024 75 V CB -0.894 30.857 31.823 -0.120 0.000 0.648 75 V HN 0.511 nan 8.190 nan 0.000 0.447 76 R N 0.362 120.803 120.500 -0.098 0.000 2.091 76 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 76 R C 2.510 178.756 176.300 -0.088 0.000 1.136 76 R CA 1.566 57.617 56.100 -0.082 0.000 0.959 76 R CB -1.009 29.260 30.300 -0.052 0.000 0.856 76 R HN 0.598 nan 8.270 nan 0.000 0.437 77 G N 1.481 110.229 108.800 -0.088 0.000 2.440 77 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 77 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 77 G C 1.488 176.330 174.900 -0.096 0.000 1.154 77 G CA 0.709 45.761 45.100 -0.081 0.000 0.767 77 G HN 0.178 nan 8.290 nan 0.000 0.552 78 I N 0.403 120.886 120.570 -0.145 0.000 2.113 78 I HA -0.134 4.035 4.170 -0.001 0.000 0.238 78 I C 2.646 178.663 176.117 -0.168 0.000 1.070 78 I CA 0.872 62.058 61.300 -0.190 0.000 1.332 78 I CB -0.224 37.552 38.000 -0.374 0.000 1.044 78 I HN 0.110 nan 8.210 nan 0.000 0.402 79 L N -0.054 121.055 121.223 -0.190 0.000 2.265 79 L HA -0.156 4.183 4.340 -0.001 0.000 0.215 79 L C 2.564 179.399 176.870 -0.058 0.000 1.117 79 L CA 1.104 55.877 54.840 -0.112 0.000 0.782 79 L CB -0.656 41.346 42.059 -0.094 0.000 0.914 79 L HN 0.177 nan 8.230 nan 0.000 0.441 80 R N -0.332 120.133 120.500 -0.059 0.000 2.119 80 R HA 0.007 4.346 4.340 -0.001 0.000 0.222 80 R C 0.964 177.247 176.300 -0.028 0.000 1.088 80 R CA 0.161 56.239 56.100 -0.038 0.000 0.984 80 R CB -0.210 30.067 30.300 -0.038 0.000 0.884 80 R HN 0.293 nan 8.270 nan 0.000 0.447 81 N N 0.808 119.488 118.700 -0.033 0.000 2.458 81 N HA 0.053 4.792 4.740 -0.001 0.000 0.270 81 N C 0.412 175.918 175.510 -0.007 0.000 1.102 81 N CA 0.144 53.182 53.050 -0.020 0.000 0.967 81 N CB 1.708 40.180 38.487 -0.025 0.000 1.078 81 N HN 0.051 nan 8.380 nan 0.000 0.471 82 A N 4.473 127.292 122.820 -0.002 0.000 2.019 82 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 82 A C 1.963 179.554 177.584 0.011 0.000 1.164 82 A CA 1.400 53.440 52.037 0.005 0.000 0.644 82 A CB -0.037 18.966 19.000 0.004 0.000 0.805 82 A HN 0.768 nan 8.150 nan 0.000 0.449 83 K N -0.824 119.582 120.400 0.010 0.000 2.211 83 K HA 0.246 4.565 4.320 -0.001 0.000 0.201 83 K C 1.583 178.197 176.600 0.024 0.000 1.052 83 K CA 0.630 56.926 56.287 0.016 0.000 0.973 83 K CB -0.056 32.454 32.500 0.016 0.000 0.766 83 K HN 0.461 nan 8.250 nan 0.000 0.466 84 L N 0.187 121.422 121.223 0.019 0.000 2.298 84 L HA 0.063 4.402 4.340 -0.001 0.000 0.209 84 L C 2.316 179.228 176.870 0.070 0.000 1.084 84 L CA 0.536 55.396 54.840 0.034 0.000 0.816 84 L CB -0.172 41.890 42.059 0.004 0.000 0.967 84 L HN 0.032 nan 8.230 nan 0.000 0.460 85 K N 0.759 121.189 120.400 0.049 0.000 2.026 85 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 85 K C -0.539 176.138 176.600 0.129 0.000 1.048 85 K CA 1.402 57.742 56.287 0.087 0.000 0.929 85 K CB -0.699 31.829 32.500 0.047 0.000 0.713 85 K HN 0.170 nan 8.250 nan 0.000 0.439 86 P HA -0.117 nan 4.420 nan 0.000 0.217 86 P C 1.490 178.838 177.300 0.080 0.000 1.150 86 P CA 0.973 64.115 63.100 0.070 0.000 0.832 86 P CB -0.005 31.719 31.700 0.041 0.000 0.787 87 V N -1.067 118.901 119.914 0.090 0.000 2.358 87 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 87 V C 2.497 178.668 176.094 0.128 0.000 1.047 87 V CA 1.691 64.045 62.300 0.090 0.000 1.035 87 V CB -1.471 30.400 31.823 0.079 0.000 0.658 87 V HN 0.014 nan 8.190 nan 0.000 0.452 88 Y N 1.444 121.769 120.300 0.042 0.000 2.181 88 Y HA -0.237 4.312 4.550 -0.003 0.000 0.288 88 Y C 2.306 178.235 175.900 0.048 0.000 1.146 88 Y CA 2.002 60.133 58.100 0.051 0.000 1.164 88 Y CB -0.285 38.196 38.460 0.035 0.000 0.982 88 Y HN 0.291 nan 8.280 nan 0.000 0.515 89 D N -0.551 119.908 120.400 0.099 0.000 2.218 89 D HA -0.154 4.485 4.640 -0.001 0.000 0.204 89 D C 2.279 178.561 176.300 -0.030 0.000 0.976 89 D CA 1.616 55.628 54.000 0.020 0.000 0.853 89 D CB -0.336 40.514 40.800 0.084 0.000 0.939 89 D HN 0.512 nan 8.370 nan 0.000 0.481 90 S N -0.818 114.882 115.700 -0.001 0.000 2.558 90 S HA 0.080 4.549 4.470 -0.001 0.000 0.217 90 S C 0.981 175.594 174.600 0.023 0.000 0.975 90 S CA -0.206 58.001 58.200 0.012 0.000 0.912 90 S CB 0.013 63.231 63.200 0.030 0.000 0.776 90 S HN 0.069 nan 8.310 nan 0.000 0.526 91 L N 2.272 123.483 121.223 -0.020 0.000 2.416 91 L HA 0.455 4.794 4.340 -0.001 0.000 0.262 91 L C 0.225 177.053 176.870 -0.071 0.000 1.093 91 L CA -1.029 53.815 54.840 0.006 0.000 0.801 91 L CB 0.635 42.691 42.059 -0.005 0.000 1.191 91 L HN 0.294 nan 8.230 nan 0.000 0.459 92 D N -0.025 120.343 120.400 -0.054 0.000 2.383 92 D HA 0.284 4.923 4.640 -0.001 0.000 0.248 92 D C 0.822 177.040 176.300 -0.136 0.000 1.170 92 D CA -0.134 53.813 54.000 -0.088 0.000 0.977 92 D CB 0.993 41.740 40.800 -0.087 0.000 1.120 92 D HN 0.538 nan 8.370 nan 0.000 0.481 93 A N 0.318 123.074 122.820 -0.107 0.000 1.933 93 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 93 A C 2.112 179.625 177.584 -0.119 0.000 1.175 93 A CA 1.426 53.414 52.037 -0.081 0.000 0.628 93 A CB -0.996 17.999 19.000 -0.008 0.000 0.814 93 A HN 0.436 nan 8.150 nan 0.000 0.444 94 V N -0.149 119.628 119.914 -0.228 0.000 2.307 94 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 94 V C 2.570 178.373 176.094 -0.484 0.000 1.045 94 V CA 2.150 64.145 62.300 -0.508 0.000 1.024 94 V CB -0.789 30.590 31.823 -0.739 0.000 0.651 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.301 119.992 120.500 -0.345 0.000 2.148 95 R HA -0.060 4.279 4.340 -0.001 0.000 0.227 95 R C 2.481 178.709 176.300 -0.120 0.000 1.103 95 R CA 0.934 56.885 56.100 -0.248 0.000 0.983 95 R CB -0.298 29.937 30.300 -0.108 0.000 0.874 95 R HN 0.473 nan 8.270 nan 0.000 0.451 96 R N 0.305 120.728 120.500 -0.129 0.000 2.120 96 R HA -0.087 4.252 4.340 -0.001 0.000 0.234 96 R C 2.232 178.562 176.300 0.049 0.000 1.123 96 R CA 1.364 57.419 56.100 -0.074 0.000 0.975 96 R CB -0.247 29.878 30.300 -0.291 0.000 0.866 96 R HN 0.196 nan 8.270 nan 0.000 0.446 97 A N 0.985 123.770 122.820 -0.057 0.000 1.929 97 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 97 A C 2.321 179.832 177.584 -0.121 0.000 1.176 97 A CA 1.402 53.422 52.037 -0.028 0.000 0.628 97 A CB -0.448 18.601 19.000 0.080 0.000 0.816 97 A HN 0.372 nan 8.150 nan 0.000 0.444 98 A N -0.475 122.155 122.820 -0.317 0.000 1.972 98 A HA -0.017 4.302 4.320 -0.001 0.000 0.219 98 A C 2.092 179.513 177.584 -0.273 0.000 1.169 98 A CA 1.681 53.416 52.037 -0.504 0.000 0.635 98 A CB -0.517 17.672 19.000 -1.351 0.000 0.810 98 A HN 0.622 nan 8.150 nan 0.000 0.446 99 L N -0.003 121.199 121.223 -0.036 0.000 2.027 99 L HA -0.064 4.275 4.340 -0.001 0.000 0.206 99 L C 2.213 179.139 176.870 0.093 0.000 1.074 99 L CA 1.704 56.668 54.840 0.207 0.000 0.745 99 L CB -0.482 41.782 42.059 0.342 0.000 0.898 99 L HN 0.423 nan 8.230 nan 0.000 0.433 100 I N -0.041 120.580 120.570 0.086 0.000 2.208 100 I HA -0.333 3.836 4.170 -0.001 0.000 0.245 100 I C 2.414 178.557 176.117 0.044 0.000 1.097 100 I CA 1.482 62.808 61.300 0.043 0.000 1.363 100 I CB -0.670 37.342 38.000 0.020 0.000 1.051 100 I HN 0.472 nan 8.210 nan 0.000 0.413 101 N N 1.406 120.107 118.700 0.001 0.000 2.061 101 N HA -0.225 4.514 4.740 -0.001 0.000 0.193 101 N C 1.939 177.489 175.510 0.067 0.000 1.030 101 N CA 1.933 54.990 53.050 0.012 0.000 0.856 101 N CB -0.131 38.348 38.487 -0.014 0.000 1.023 101 N HN 0.306 nan 8.380 nan 0.000 0.424 102 M N -0.099 119.500 119.600 -0.001 0.000 2.117 102 M HA -0.112 4.367 4.480 -0.001 0.000 0.262 102 M C 2.181 178.431 176.300 -0.085 0.000 1.065 102 M CA 0.983 56.213 55.300 -0.118 0.000 1.114 102 M CB -0.097 32.320 32.600 -0.305 0.000 1.361 102 M HN -0.057 nan 8.290 nan 0.000 0.408 103 V N -0.199 119.697 119.914 -0.030 0.000 2.515 103 V HA -0.255 3.864 4.120 -0.001 0.000 0.250 103 V C 2.042 178.158 176.094 0.036 0.000 1.058 103 V CA 1.664 63.949 62.300 -0.026 0.000 1.064 103 V CB -0.816 30.987 31.823 -0.034 0.000 0.675 103 V HN 0.397 nan 8.190 nan 0.000 0.461 104 F N 0.525 120.446 119.950 -0.047 0.000 2.146 104 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 104 F C 2.584 178.391 175.800 0.013 0.000 1.096 104 F CA 2.206 60.203 58.000 -0.006 0.000 1.275 104 F CB -0.012 39.001 39.000 0.022 0.000 1.008 104 F HN 0.090 nan 8.300 nan 0.000 0.480 105 Q N 0.193 120.196 119.800 0.338 0.000 2.083 105 Q HA -0.156 4.183 4.340 -0.001 0.000 0.198 105 Q C 1.850 177.902 176.000 0.086 0.000 0.969 105 Q CA 1.901 57.851 55.803 0.245 0.000 0.838 105 Q CB -0.009 28.860 28.738 0.218 0.000 0.900 105 Q HN 0.621 nan 8.270 nan 0.000 0.436 106 M N -2.664 116.938 119.600 0.003 0.000 2.306 106 M HA 0.426 4.905 4.480 -0.001 0.000 0.292 106 M C 0.383 176.658 176.300 -0.043 0.000 1.018 106 M CA 0.400 55.688 55.300 -0.020 0.000 1.007 106 M CB 1.551 34.117 32.600 -0.057 0.000 1.510 106 M HN 0.073 nan 8.290 nan 0.000 0.537 107 G N 2.201 110.963 108.800 -0.063 0.000 2.692 107 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.686 107 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.686 107 G C -0.073 174.790 174.900 -0.061 0.000 1.243 107 G CA 0.029 45.089 45.100 -0.067 0.000 0.782 107 G HN 0.561 nan 8.290 nan 0.000 0.625 108 E N -0.104 120.061 120.200 -0.058 0.000 2.058 108 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 108 E C 2.403 178.984 176.600 -0.031 0.000 0.997 108 E CA 2.246 58.615 56.400 -0.050 0.000 0.801 108 E CB -0.237 29.433 29.700 -0.051 0.000 0.746 108 E HN 0.619 nan 8.360 nan 0.000 0.450 109 T N 0.007 114.547 114.554 -0.022 0.000 2.652 109 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 109 T C 1.716 176.431 174.700 0.025 0.000 1.039 109 T CA 1.408 63.507 62.100 -0.001 0.000 1.153 109 T CB -0.775 68.091 68.868 -0.004 0.000 0.863 109 T HN 0.462 nan 8.240 nan 0.000 0.428 110 G N 0.958 109.771 108.800 0.023 0.000 2.446 110 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 110 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 110 G C 1.708 176.663 174.900 0.093 0.000 1.168 110 G CA 1.093 46.235 45.100 0.070 0.000 0.771 110 G HN 0.450 nan 8.290 nan 0.000 0.551 111 V N 1.555 121.444 119.914 -0.043 0.000 2.358 111 V HA -0.062 4.057 4.120 -0.001 0.000 0.246 111 V C 3.320 179.430 176.094 0.027 0.000 1.047 111 V CA 1.774 63.992 62.300 -0.136 0.000 1.035 111 V CB -0.927 30.770 31.823 -0.211 0.000 0.658 111 V HN 0.468 nan 8.190 nan 0.000 0.452 112 A N 0.782 123.621 122.820 0.033 0.000 2.084 112 A HA -0.160 4.159 4.320 -0.001 0.000 0.221 112 A C 2.276 179.917 177.584 0.096 0.000 1.161 112 A CA 1.885 53.951 52.037 0.049 0.000 0.653 112 A CB -1.037 17.977 19.000 0.024 0.000 0.802 112 A HN 0.578 nan 8.150 nan 0.000 0.457 113 G N -2.090 106.800 108.800 0.150 0.000 2.598 113 G HA2 0.088 4.048 3.960 -0.001 0.000 0.215 113 G HA3 0.088 4.048 3.960 -0.001 0.000 0.215 113 G C 0.348 175.344 174.900 0.161 0.000 1.131 113 G CA 0.005 45.190 45.100 0.141 0.000 0.785 113 G HN 0.368 nan 8.290 nan 0.000 0.539 114 F N 2.275 122.209 119.950 -0.027 0.000 2.669 114 F HA 0.248 4.774 4.527 -0.003 0.000 0.353 114 F C 1.937 177.721 175.800 -0.027 0.000 1.192 114 F CA -0.474 57.512 58.000 -0.024 0.000 1.317 114 F CB -0.343 38.629 39.000 -0.046 0.000 1.652 114 F HN -0.084 nan 8.300 nan 0.000 0.608 115 T N -0.358 114.244 114.554 0.080 0.000 2.635 115 T HA -0.249 4.100 4.350 -0.001 0.000 0.267 115 T C 2.057 176.775 174.700 0.029 0.000 1.040 115 T CA 1.808 63.934 62.100 0.042 0.000 1.156 115 T CB -0.055 68.820 68.868 0.011 0.000 0.863 115 T HN 0.369 nan 8.240 nan 0.000 0.430 116 N N 1.093 119.802 118.700 0.015 0.000 2.142 116 N HA -0.035 4.704 4.740 -0.001 0.000 0.186 116 N C 2.231 177.750 175.510 0.015 0.000 1.023 116 N CA 1.263 54.316 53.050 0.005 0.000 0.852 116 N CB -0.538 37.944 38.487 -0.010 0.000 0.998 116 N HN 0.345 nan 8.380 nan 0.000 0.424 117 S N 1.719 117.455 115.700 0.060 0.000 2.382 117 S HA -0.012 4.457 4.470 -0.001 0.000 0.228 117 S C 2.211 176.801 174.600 -0.017 0.000 1.027 117 S CA 0.649 58.875 58.200 0.044 0.000 0.991 117 S CB -0.377 62.888 63.200 0.107 0.000 0.823 117 S HN 0.236 nan 8.310 nan 0.000 0.469 118 L N 1.070 122.299 121.223 0.011 0.000 2.012 118 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 118 L C 2.860 179.713 176.870 -0.029 0.000 1.073 118 L CA 1.436 56.267 54.840 -0.015 0.000 0.748 118 L CB -0.495 41.574 42.059 0.017 0.000 0.891 118 L HN 0.258 nan 8.230 nan 0.000 0.431 119 R N -0.438 120.049 120.500 -0.021 0.000 2.091 119 R HA -0.176 4.163 4.340 -0.001 0.000 0.238 119 R C 2.299 178.558 176.300 -0.068 0.000 1.136 119 R CA 1.543 57.621 56.100 -0.037 0.000 0.959 119 R CB -0.373 29.909 30.300 -0.029 0.000 0.856 119 R HN 0.332 nan 8.270 nan 0.000 0.437 120 M N 0.406 119.963 119.600 -0.072 0.000 2.159 120 M HA -0.168 4.311 4.480 -0.001 0.000 0.263 120 M C 2.156 178.355 176.300 -0.168 0.000 1.063 120 M CA 1.545 56.778 55.300 -0.112 0.000 1.110 120 M CB -0.171 32.379 32.600 -0.082 0.000 1.374 120 M HN 0.136 nan 8.290 nan 0.000 0.411 121 L N -0.673 120.474 121.223 -0.125 0.000 2.056 121 L HA -0.228 4.111 4.340 -0.001 0.000 0.207 121 L C 2.588 179.390 176.870 -0.115 0.000 1.078 121 L CA 1.344 56.128 54.840 -0.093 0.000 0.749 121 L CB -0.639 41.368 42.059 -0.087 0.000 0.901 121 L HN 0.362 nan 8.230 nan 0.000 0.433 122 Q N 0.011 119.762 119.800 -0.082 0.000 2.096 122 Q HA -0.265 4.074 4.340 -0.001 0.000 0.204 122 Q C 1.941 177.865 176.000 -0.128 0.000 0.982 122 Q CA 1.632 57.397 55.803 -0.064 0.000 0.850 122 Q CB 0.073 28.785 28.738 -0.043 0.000 0.901 122 Q HN 0.520 nan 8.270 nan 0.000 0.422 123 Q N -0.291 119.401 119.800 -0.180 0.000 2.415 123 Q HA 0.018 4.357 4.340 -0.001 0.000 0.206 123 Q C -0.486 175.288 176.000 -0.376 0.000 0.946 123 Q CA 0.139 55.813 55.803 -0.215 0.000 0.951 123 Q CB 0.427 29.061 28.738 -0.174 0.000 1.026 123 Q HN 0.214 nan 8.270 nan 0.000 0.510 124 K N 0.204 120.245 120.400 -0.599 0.000 3.069 124 K HA -0.210 4.109 4.320 -0.001 0.000 0.267 124 K C -0.568 175.237 176.600 -1.326 0.000 1.082 124 K CA 0.572 56.074 56.287 -1.309 0.000 0.782 124 K CB -1.274 30.741 32.500 -0.808 0.000 1.230 124 K HN 0.243 nan 8.250 nan 0.000 0.488 125 R N 0.380 120.405 120.500 -0.792 0.000 3.657 125 R HA 0.087 4.426 4.340 -0.001 0.000 0.220 125 R C 0.714 176.828 176.300 -0.310 0.000 1.548 125 R CA -0.273 55.543 56.100 -0.474 0.000 1.465 125 R CB -0.248 29.898 30.300 -0.258 0.000 1.330 125 R HN 0.292 nan 8.270 nan 0.000 0.707 126 W N 0.515 121.809 121.300 -0.010 0.000 2.335 126 W HA -0.179 4.481 4.660 -0.000 0.000 0.311 126 W C 1.363 177.887 176.519 0.009 0.000 1.213 126 W CA 0.336 57.682 57.345 0.001 0.000 1.274 126 W CB -0.055 29.421 29.460 0.027 0.000 1.148 126 W HN 0.350 nan 8.180 nan 0.000 0.498 127 D N 0.446 120.973 120.400 0.211 0.000 2.144 127 D HA -0.146 4.493 4.640 -0.001 0.000 0.200 127 D C 1.784 178.132 176.300 0.080 0.000 0.978 127 D CA 1.413 55.495 54.000 0.137 0.000 0.833 127 D CB -0.388 40.468 40.800 0.092 0.000 0.961 127 D HN 0.388 nan 8.370 nan 0.000 0.470 128 E N 0.854 121.076 120.200 0.037 0.000 2.072 128 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 128 E C 2.175 178.790 176.600 0.026 0.000 0.985 128 E CA 0.872 57.279 56.400 0.013 0.000 0.801 128 E CB -0.038 29.648 29.700 -0.023 0.000 0.750 128 E HN 0.157 nan 8.360 nan 0.000 0.452 129 A N 1.702 124.541 122.820 0.033 0.000 1.917 129 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 129 A C 2.417 180.048 177.584 0.078 0.000 1.182 129 A CA 1.953 54.011 52.037 0.035 0.000 0.633 129 A CB -0.750 18.265 19.000 0.024 0.000 0.819 129 A HN 0.307 nan 8.150 nan 0.000 0.448 130 A N -0.765 122.125 122.820 0.116 0.000 1.902 130 A HA 0.010 4.329 4.320 -0.001 0.000 0.217 130 A C 2.245 179.874 177.584 0.074 0.000 1.181 130 A CA 1.764 53.882 52.037 0.134 0.000 0.623 130 A CB -0.963 18.125 19.000 0.147 0.000 0.818 130 A HN 0.409 nan 8.150 nan 0.000 0.443 131 V N 1.203 121.143 119.914 0.044 0.000 2.343 131 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 131 V C 2.506 178.608 176.094 0.013 0.000 1.051 131 V CA 2.192 64.495 62.300 0.006 0.000 1.036 131 V CB -0.929 30.897 31.823 0.006 0.000 0.654 131 V HN 0.759 nan 8.190 nan 0.000 0.451 132 N N 0.150 118.875 118.700 0.043 0.000 2.188 132 N HA -0.126 4.613 4.740 -0.001 0.000 0.184 132 N C 1.870 177.456 175.510 0.126 0.000 1.018 132 N CA 1.328 54.412 53.050 0.057 0.000 0.858 132 N CB -0.046 38.472 38.487 0.051 0.000 0.989 132 N HN 0.436 nan 8.380 nan 0.000 0.426 133 L N 0.737 122.077 121.223 0.194 0.000 2.191 133 L HA -0.083 4.256 4.340 -0.001 0.000 0.212 133 L C 2.436 179.528 176.870 0.371 0.000 1.103 133 L CA 1.060 56.135 54.840 0.392 0.000 0.769 133 L CB -0.312 42.015 42.059 0.448 0.000 0.908 133 L HN 0.168 nan 8.230 nan 0.000 0.438 134 A N -0.495 122.352 122.820 0.046 0.000 2.167 134 A HA -0.057 4.262 4.320 -0.001 0.000 0.214 134 A C 1.279 178.758 177.584 -0.175 0.000 1.151 134 A CA 0.503 52.316 52.037 -0.373 0.000 0.735 134 A CB -0.226 18.301 19.000 -0.788 0.000 0.802 134 A HN 0.239 nan 8.150 nan 0.000 0.467 135 K N 1.802 122.208 120.400 0.011 0.000 2.502 135 K HA 0.245 4.564 4.320 -0.001 0.000 0.244 135 K C -0.583 176.092 176.600 0.126 0.000 1.249 135 K CA 0.174 56.490 56.287 0.048 0.000 1.193 135 K CB -0.069 32.442 32.500 0.018 0.000 1.674 135 K HN 0.499 nan 8.250 nan 0.000 0.302 136 S N -1.310 114.535 115.700 0.241 0.000 2.570 136 S HA 0.288 4.758 4.470 -0.001 0.000 0.270 136 S C 0.488 175.310 174.600 0.371 0.000 1.149 136 S CA -1.181 57.203 58.200 0.307 0.000 0.837 136 S CB 1.879 65.397 63.200 0.530 0.000 1.124 136 S HN 0.442 nan 8.310 nan 0.000 0.465 137 R N -0.294 120.402 120.500 0.327 0.000 2.120 137 R HA -0.100 4.240 4.340 -0.001 0.000 0.234 137 R C 1.742 178.324 176.300 0.469 0.000 1.123 137 R CA 1.722 58.022 56.100 0.333 0.000 0.975 137 R CB -0.403 30.015 30.300 0.196 0.000 0.866 137 R HN 0.805 nan 8.270 nan 0.000 0.446 138 W N 0.739 122.278 121.300 0.399 0.000 2.315 138 W HA -0.319 4.341 4.660 0.000 0.000 0.323 138 W C 1.882 178.719 176.519 0.529 0.000 1.233 138 W CA 2.019 59.658 57.345 0.490 0.000 1.267 138 W CB -1.026 28.696 29.460 0.436 0.000 1.160 138 W HN 0.161 nan 8.180 nan 0.000 0.474 139 Y N 1.648 121.969 120.300 0.036 0.000 2.145 139 Y HA -0.273 4.276 4.550 -0.001 0.000 0.286 139 Y C 2.212 178.069 175.900 -0.072 0.000 1.145 139 Y CA 2.800 60.758 58.100 -0.236 0.000 1.148 139 Y CB -1.105 37.333 38.460 -0.036 0.000 0.981 139 Y HN 0.066 nan 8.280 nan 0.000 0.507 140 N N -1.358 117.409 118.700 0.110 0.000 2.223 140 N HA -0.180 4.559 4.740 -0.001 0.000 0.185 140 N C 1.184 176.591 175.510 -0.171 0.000 1.016 140 N CA 1.356 54.412 53.050 0.009 0.000 0.863 140 N CB -0.185 38.408 38.487 0.176 0.000 0.983 140 N HN 0.474 nan 8.380 nan 0.000 0.429 141 H N -1.582 117.420 119.070 -0.112 0.000 2.551 141 H HA 0.150 4.705 4.556 -0.001 0.000 0.271 141 H C -0.092 174.885 175.328 -0.585 0.000 0.984 141 H CA 0.535 56.431 56.048 -0.253 0.000 1.164 141 H CB 0.472 30.125 29.762 -0.180 0.000 1.437 141 H HN 0.378 nan 8.280 nan 0.000 0.550 142 H N -1.107 117.846 119.070 -0.195 0.000 2.947 142 H HA 0.127 4.682 4.556 -0.001 0.000 0.222 142 H C -1.950 173.081 175.328 -0.495 0.000 1.414 142 H CA -1.433 54.432 56.048 -0.306 0.000 1.224 142 H CB 0.607 30.205 29.762 -0.273 0.000 2.100 142 H HN 0.136 nan 8.280 nan 0.000 0.524 143 P HA -0.217 nan 4.420 nan 0.000 0.215 143 P C 1.086 178.130 177.300 -0.427 0.000 1.157 143 P CA 1.376 64.078 63.100 -0.664 0.000 0.874 143 P CB 0.571 31.974 31.700 -0.495 0.000 0.790 144 N N -0.783 117.762 118.700 -0.259 0.000 2.171 144 N HA -0.112 4.628 4.740 -0.001 0.000 0.184 144 N C 2.055 177.474 175.510 -0.152 0.000 1.021 144 N CA 0.669 53.614 53.050 -0.175 0.000 0.854 144 N CB -0.411 37.996 38.487 -0.133 0.000 0.994 144 N HN 0.135 nan 8.380 nan 0.000 0.426 145 R N 1.386 121.805 120.500 -0.135 0.000 2.073 145 R HA -0.031 4.308 4.340 -0.001 0.000 0.234 145 R C 2.030 178.284 176.300 -0.077 0.000 1.134 145 R CA 1.389 57.449 56.100 -0.066 0.000 0.952 145 R CB -0.302 29.994 30.300 -0.006 0.000 0.850 145 R HN 0.114 nan 8.270 nan 0.000 0.433 146 A N 1.247 123.903 122.820 -0.272 0.000 1.940 146 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 146 A C 2.138 179.699 177.584 -0.038 0.000 1.176 146 A CA 1.811 53.596 52.037 -0.420 0.000 0.631 146 A CB -0.432 17.904 19.000 -1.108 0.000 0.814 146 A HN 0.378 nan 8.150 nan 0.000 0.446 147 K N -0.493 119.888 120.400 -0.032 0.000 2.097 147 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 147 K C 2.279 178.903 176.600 0.041 0.000 1.049 147 K CA 1.393 57.734 56.287 0.090 0.000 0.933 147 K CB -0.126 32.396 32.500 0.037 0.000 0.717 147 K HN 0.481 nan 8.250 nan 0.000 0.442 148 R N -0.309 120.166 120.500 -0.041 0.000 2.075 148 R HA -0.080 4.259 4.340 -0.001 0.000 0.232 148 R C 2.206 178.537 176.300 0.053 0.000 1.126 148 R CA 1.386 57.405 56.100 -0.136 0.000 0.963 148 R CB -0.287 29.726 30.300 -0.480 0.000 0.858 148 R HN 0.042 nan 8.270 nan 0.000 0.435 149 V N 1.372 121.388 119.914 0.170 0.000 2.307 149 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 149 V C 2.250 178.436 176.094 0.153 0.000 1.045 149 V CA 1.671 64.083 62.300 0.188 0.000 1.024 149 V CB -0.366 31.666 31.823 0.347 0.000 0.651 149 V HN 0.267 nan 8.190 nan 0.000 0.449 150 I N -0.058 120.701 120.570 0.315 0.000 2.286 150 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 150 I C 2.536 178.794 176.117 0.236 0.000 1.115 150 I CA 1.711 63.244 61.300 0.388 0.000 1.392 150 I CB -0.533 37.674 38.000 0.344 0.000 1.065 150 I HN 0.313 nan 8.210 nan 0.000 0.418 151 T N -0.028 114.604 114.554 0.130 0.000 2.746 151 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 151 T C 1.892 176.594 174.700 0.004 0.000 1.039 151 T CA 1.997 64.134 62.100 0.061 0.000 1.142 151 T CB -0.302 68.577 68.868 0.019 0.000 0.866 151 T HN 0.372 nan 8.240 nan 0.000 0.444 152 T N 1.469 116.005 114.554 -0.030 0.000 2.746 152 T HA -0.014 4.335 4.350 -0.001 0.000 0.267 152 T C 1.602 176.154 174.700 -0.248 0.000 1.039 152 T CA 1.050 63.047 62.100 -0.171 0.000 1.142 152 T CB -0.557 68.192 68.868 -0.198 0.000 0.866 152 T HN 0.383 nan 8.240 nan 0.000 0.444 153 F N 1.009 120.893 119.950 -0.109 0.000 2.134 153 F HA -0.063 4.463 4.527 -0.001 0.000 0.299 153 F C 2.864 178.494 175.800 -0.283 0.000 1.097 153 F CA 0.906 58.806 58.000 -0.167 0.000 1.264 153 F CB -0.103 38.910 39.000 0.022 0.000 1.001 153 F HN -0.040 nan 8.300 nan 0.000 0.479 154 R N -0.085 120.468 120.500 0.090 0.000 2.070 154 R HA -0.156 4.184 4.340 -0.001 0.000 0.233 154 R C 2.262 178.447 176.300 -0.191 0.000 1.137 154 R CA 2.117 58.234 56.100 0.028 0.000 0.945 154 R CB -0.590 29.764 30.300 0.090 0.000 0.845 154 R HN 0.353 nan 8.270 nan 0.000 0.430 155 T N -4.281 110.160 114.554 -0.189 0.000 3.037 155 T HA 0.145 4.494 4.350 -0.001 0.000 0.252 155 T C 1.336 175.851 174.700 -0.309 0.000 1.073 155 T CA 0.627 62.603 62.100 -0.208 0.000 1.091 155 T CB 0.639 69.438 68.868 -0.115 0.000 0.935 155 T HN 0.405 nan 8.240 nan 0.000 0.488 156 G N 1.952 110.512 108.800 -0.400 0.000 2.168 156 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.257 156 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.257 156 G C 0.271 174.942 174.900 -0.382 0.000 0.997 156 G CA 0.856 45.694 45.100 -0.436 0.000 0.708 156 G HN 1.189 nan 8.290 nan 0.000 0.520 157 T N -4.425 109.940 114.554 -0.315 0.000 2.938 157 T HA 0.584 4.933 4.350 -0.001 0.000 0.285 157 T C 0.505 175.038 174.700 -0.278 0.000 1.028 157 T CA -0.462 61.491 62.100 -0.245 0.000 1.005 157 T CB 1.440 70.262 68.868 -0.076 0.000 1.157 157 T HN 0.270 nan 8.240 nan 0.000 0.550 158 W N -0.086 121.221 121.300 0.011 0.000 3.239 158 W HA 0.264 4.923 4.660 -0.001 0.000 0.368 158 W C 0.910 177.493 176.519 0.106 0.000 1.154 158 W CA -0.583 56.804 57.345 0.070 0.000 1.860 158 W CB 0.058 29.537 29.460 0.031 0.000 1.094 158 W HN 0.714 nan 8.180 nan 0.000 0.643 159 D N 0.930 121.457 120.400 0.211 0.000 2.158 159 D HA -0.215 4.424 4.640 -0.001 0.000 0.197 159 D C 2.212 178.573 176.300 0.101 0.000 0.995 159 D CA 1.727 55.806 54.000 0.133 0.000 0.846 159 D CB -0.450 40.385 40.800 0.058 0.000 0.941 159 D HN 0.183 nan 8.370 nan 0.000 0.456 160 A N -0.599 122.267 122.820 0.077 0.000 2.168 160 A HA -0.117 4.202 4.320 -0.001 0.000 0.215 160 A C 1.044 178.476 177.584 -0.254 0.000 1.152 160 A CA 0.556 52.528 52.037 -0.110 0.000 0.716 160 A CB -0.555 18.323 19.000 -0.205 0.000 0.794 160 A HN 0.275 nan 8.150 nan 0.000 0.465 161 Y N 0.115 120.475 120.300 0.100 0.000 2.625 161 Y HA 0.263 4.813 4.550 -0.002 0.000 0.285 161 Y C 0.393 176.322 175.900 0.048 0.000 1.168 161 Y CA -0.096 58.054 58.100 0.084 0.000 1.250 161 Y CB 0.071 38.614 38.460 0.138 0.000 1.130 161 Y HN 0.256 nan 8.280 nan 0.000 0.526 162 K N 0.000 120.464 120.400 0.107 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.328 56.287 0.069 0.000 0.838 162 K CB 0.000 32.544 32.500 0.074 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543