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 1jl2_1_C DATA FIRST_RESID 3 DATA SEQUENCE KQVEIFTDGS ALGNPGPGGY GAILRYRGRE KTFSAGYTRT TNNRMELKAA DATA SEQUENCE IEGLKALKEP AEVDLYTDSH YLKKAFTEXX XXXXXXXXXX XXXXXXVKNR DATA SEQUENCE DLWEALLLAM APHRVRFHFV KGHAGHPENE RADELARAAA MNPTLEDTGY DATA SEQUENCE Q 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.614 176.600 0.024 0.000 0.988 3 K CA 0.000 56.320 56.287 0.055 0.000 0.838 3 K CB 0.000 32.527 32.500 0.045 0.000 1.064 4 Q N 1.503 121.312 119.800 0.015 0.000 2.274 4 Q HA 0.577 4.918 4.340 0.001 0.000 0.256 4 Q C -0.637 175.329 176.000 -0.058 0.000 0.927 4 Q CA -0.714 55.076 55.803 -0.021 0.000 0.939 4 Q CB 2.274 31.009 28.738 -0.005 0.000 1.201 4 Q HN 0.066 nan 8.270 nan 0.000 0.426 5 V N 2.238 122.067 119.914 -0.141 0.000 2.789 5 V HA 0.337 4.457 4.120 0.001 0.000 0.311 5 V C -0.618 175.344 176.094 -0.219 0.000 1.073 5 V CA -0.904 61.242 62.300 -0.257 0.000 0.921 5 V CB 2.264 33.798 31.823 -0.481 0.000 1.009 5 V HN 0.741 nan 8.190 nan 0.000 0.426 6 E N 3.708 123.797 120.200 -0.185 0.000 2.171 6 E HA 0.675 5.026 4.350 0.001 0.000 0.271 6 E C -1.323 175.099 176.600 -0.296 0.000 0.916 6 E CA -0.517 55.765 56.400 -0.197 0.000 0.774 6 E CB 2.549 32.221 29.700 -0.047 0.000 1.128 6 E HN 0.500 nan 8.360 nan 0.000 0.403 7 I N 3.021 123.323 120.570 -0.446 0.000 2.498 7 I HA 0.359 4.529 4.170 0.001 0.000 0.290 7 I C -1.067 174.776 176.117 -0.457 0.000 1.032 7 I CA -0.793 60.319 61.300 -0.313 0.000 1.073 7 I CB 1.123 38.978 38.000 -0.241 0.000 1.251 7 I HN 0.396 nan 8.210 nan 0.000 0.426 8 F N 3.567 123.565 119.950 0.080 0.000 2.427 8 F HA 0.516 5.044 4.527 0.001 0.000 0.348 8 F C 0.519 176.363 175.800 0.073 0.000 1.125 8 F CA -0.644 57.407 58.000 0.085 0.000 0.989 8 F CB 2.072 41.089 39.000 0.029 0.000 1.165 8 F HN 0.356 nan 8.300 nan 0.000 0.442 9 T N -0.413 114.257 114.554 0.193 0.000 2.907 9 T HA 0.649 5.000 4.350 0.001 0.000 0.292 9 T C -1.537 173.253 174.700 0.151 0.000 1.043 9 T CA -0.716 61.482 62.100 0.164 0.000 1.003 9 T CB 2.614 71.551 68.868 0.115 0.000 1.084 9 T HN 0.560 nan 8.240 nan 0.000 0.483 10 D N -0.090 120.406 120.400 0.160 0.000 2.886 10 D HA 0.502 5.143 4.640 0.001 0.000 0.216 10 D C -0.964 175.442 176.300 0.177 0.000 1.256 10 D CA -0.294 53.795 54.000 0.148 0.000 0.844 10 D CB 2.172 43.034 40.800 0.104 0.000 1.669 10 D HN 1.052 nan 8.370 nan 0.000 0.513 11 G N 0.543 109.438 108.800 0.157 0.000 2.620 11 G HA2 0.652 4.613 3.960 0.001 0.000 0.301 11 G HA3 0.652 4.613 3.960 0.001 0.000 0.301 11 G C -1.136 173.832 174.900 0.113 0.000 1.347 11 G CA -0.480 44.714 45.100 0.156 0.000 0.971 11 G HN 0.501 nan 8.290 nan 0.000 0.488 12 S N -0.886 114.873 115.700 0.097 0.000 2.588 12 S HA 0.904 5.375 4.470 0.001 0.000 0.269 12 S C -0.741 173.883 174.600 0.040 0.000 1.157 12 S CA -0.324 57.914 58.200 0.064 0.000 0.824 12 S CB 1.710 64.954 63.200 0.074 0.000 1.126 12 S HN 2.202 nan 8.310 nan 0.000 0.464 13 A N 0.519 123.348 122.820 0.015 0.000 2.515 13 A HA 0.759 5.079 4.320 0.001 0.000 0.298 13 A C 0.043 177.624 177.584 -0.006 0.000 1.059 13 A CA -0.912 51.121 52.037 -0.007 0.000 0.698 13 A CB 0.934 19.906 19.000 -0.048 0.000 1.289 13 A HN 0.896 nan 8.150 nan 0.000 0.404 14 L N 1.260 122.478 121.223 -0.008 0.000 2.599 14 L HA 0.300 4.640 4.340 0.001 0.000 0.230 14 L C 1.193 178.056 176.870 -0.012 0.000 1.141 14 L CA 1.007 55.844 54.840 -0.005 0.000 0.877 14 L CB -0.167 41.890 42.059 -0.003 0.000 1.009 14 L HN 0.884 nan 8.230 nan 0.000 0.447 15 G N -1.192 107.593 108.800 -0.025 0.000 2.706 15 G HA2 0.177 4.138 3.960 0.001 0.000 0.307 15 G HA3 0.177 4.138 3.960 0.001 0.000 0.307 15 G C -1.564 173.311 174.900 -0.042 0.000 1.307 15 G CA -0.413 44.671 45.100 -0.026 0.000 0.790 15 G HN -0.089 nan 8.290 nan 0.000 0.503 16 N N 1.177 119.859 118.700 -0.031 0.000 2.707 16 N HA 0.308 5.049 4.740 0.001 0.000 0.249 16 N C -2.382 173.131 175.510 0.006 0.000 1.299 16 N CA -0.777 52.255 53.050 -0.030 0.000 0.769 16 N CB 1.766 40.248 38.487 -0.009 0.000 1.236 16 N HN 0.502 nan 8.380 nan 0.000 0.524 17 P HA 0.714 nan 4.420 nan 0.000 0.293 17 P C -0.048 177.182 177.300 -0.117 0.000 1.304 17 P CA -0.143 62.850 63.100 -0.177 0.000 0.767 17 P CB 1.488 32.941 31.700 -0.413 0.000 1.247 18 G N -1.555 107.156 108.800 -0.148 0.000 2.328 18 G HA2 0.395 4.356 3.960 0.001 0.000 0.295 18 G HA3 0.395 4.356 3.960 0.001 0.000 0.295 18 G C -3.441 171.419 174.900 -0.066 0.000 1.413 18 G CA -0.881 44.173 45.100 -0.077 0.000 0.817 18 G HN 0.274 nan 8.290 nan 0.000 0.546 19 P HA 0.435 nan 4.420 nan 0.000 0.266 19 P C 0.445 177.749 177.300 0.006 0.000 1.195 19 P CA 0.771 63.868 63.100 -0.005 0.000 0.768 19 P CB 1.268 32.967 31.700 -0.003 0.000 0.838 20 G N 0.609 109.436 108.800 0.046 0.000 2.687 20 G HA2 0.746 4.706 3.960 0.001 0.000 0.291 20 G HA3 0.746 4.706 3.960 0.001 0.000 0.291 20 G C -1.212 173.769 174.900 0.135 0.000 1.420 20 G CA -0.547 44.593 45.100 0.066 0.000 0.796 20 G HN 0.688 nan 8.290 nan 0.000 0.485 21 G N -1.805 107.080 108.800 0.141 0.000 2.559 21 G HA2 0.737 4.697 3.960 0.001 0.000 0.291 21 G HA3 0.737 4.697 3.960 0.001 0.000 0.291 21 G C -1.716 173.302 174.900 0.197 0.000 1.424 21 G CA -0.193 45.001 45.100 0.158 0.000 0.786 21 G HN 1.610 nan 8.290 nan 0.000 0.485 22 Y N -1.623 118.771 120.300 0.156 0.000 2.609 22 Y HA 0.871 5.422 4.550 0.001 0.000 0.342 22 Y C -0.028 175.945 175.900 0.121 0.000 1.058 22 Y CA -1.514 56.661 58.100 0.126 0.000 1.055 22 Y CB 1.832 40.369 38.460 0.129 0.000 1.292 22 Y HN 1.039 nan 8.280 nan 0.000 0.476 23 G N 0.375 109.396 108.800 0.369 0.000 2.719 23 G HA2 0.734 4.695 3.960 0.001 0.000 0.298 23 G HA3 0.734 4.695 3.960 0.001 0.000 0.298 23 G C -2.032 173.077 174.900 0.348 0.000 1.433 23 G CA -0.626 44.636 45.100 0.271 0.000 1.034 23 G HN 1.183 nan 8.290 nan 0.000 0.517 24 A N 2.048 125.098 122.820 0.383 0.000 2.398 24 A HA 0.815 5.136 4.320 0.001 0.000 0.301 24 A C -0.923 176.875 177.584 0.357 0.000 1.041 24 A CA -0.524 51.723 52.037 0.350 0.000 0.711 24 A CB 1.116 20.323 19.000 0.345 0.000 1.240 24 A HN 0.682 nan 8.150 nan 0.000 0.420 25 I N 3.068 123.820 120.570 0.302 0.000 2.418 25 I HA 0.360 4.530 4.170 0.001 0.000 0.287 25 I C -0.836 175.472 176.117 0.318 0.000 1.008 25 I CA -0.356 61.109 61.300 0.275 0.000 1.104 25 I CB 1.674 39.797 38.000 0.206 0.000 1.264 25 I HN 0.488 nan 8.210 nan 0.000 0.438 26 L N 6.445 127.840 121.223 0.287 0.000 2.296 26 L HA 0.601 4.942 4.340 0.001 0.000 0.286 26 L C -0.246 176.749 176.870 0.207 0.000 1.023 26 L CA -0.810 54.143 54.840 0.189 0.000 0.812 26 L CB 1.254 43.435 42.059 0.204 0.000 1.223 26 L HN 0.469 nan 8.230 nan 0.000 0.421 27 R N 3.130 123.709 120.500 0.132 0.000 2.409 27 R HA 0.474 4.815 4.340 0.001 0.000 0.313 27 R C -1.120 175.246 176.300 0.110 0.000 0.953 27 R CA -0.569 55.649 56.100 0.196 0.000 0.849 27 R CB 1.911 32.352 30.300 0.234 0.000 1.171 27 R HN 0.384 nan 8.270 nan 0.000 0.458 28 Y N 0.468 120.806 120.300 0.063 0.000 2.719 28 Y HA 0.410 4.961 4.550 0.001 0.000 0.335 28 Y C 1.137 177.059 175.900 0.036 0.000 1.198 28 Y CA -1.224 56.902 58.100 0.042 0.000 1.274 28 Y CB 0.329 38.810 38.460 0.035 0.000 1.500 28 Y HN 0.240 nan 8.280 nan 0.000 0.616 29 R N 1.090 121.727 120.500 0.228 0.000 2.543 29 R HA 0.186 4.527 4.340 0.001 0.000 0.348 29 R C 0.834 177.190 176.300 0.094 0.000 0.981 29 R CA 1.250 57.422 56.100 0.119 0.000 1.019 29 R CB -1.065 29.287 30.300 0.086 0.000 0.944 29 R HN 0.977 nan 8.270 nan 0.000 0.425 30 G N 4.503 113.351 108.800 0.081 0.000 4.655 30 G HA2 -0.389 3.571 3.960 0.001 0.000 0.220 30 G HA3 -0.389 3.571 3.960 0.001 0.000 0.220 30 G C 0.060 174.997 174.900 0.062 0.000 1.403 30 G CA 0.228 45.360 45.100 0.053 0.000 0.931 30 G HN 0.646 nan 8.290 nan 0.000 0.654 31 R N 1.968 122.502 120.500 0.057 0.000 2.758 31 R HA 0.423 4.764 4.340 0.001 0.000 0.263 31 R C 0.211 176.594 176.300 0.139 0.000 1.010 31 R CA 1.014 57.136 56.100 0.037 0.000 1.114 31 R CB 0.353 30.594 30.300 -0.100 0.000 0.985 31 R HN 0.671 nan 8.270 nan 0.000 0.439 32 E N 1.354 121.611 120.200 0.095 0.000 2.290 32 E HA 0.273 4.624 4.350 0.001 0.000 0.274 32 E C -1.502 175.142 176.600 0.074 0.000 0.889 32 E CA -0.735 55.742 56.400 0.128 0.000 0.760 32 E CB 1.489 31.228 29.700 0.066 0.000 1.206 32 E HN 0.403 nan 8.360 nan 0.000 0.419 33 K N 2.018 122.488 120.400 0.116 0.000 2.371 33 K HA 0.503 4.824 4.320 0.001 0.000 0.251 33 K C -1.083 175.400 176.600 -0.196 0.000 0.934 33 K CA -0.909 55.346 56.287 -0.054 0.000 0.798 33 K CB 2.379 34.963 32.500 0.139 0.000 1.204 33 K HN 0.373 nan 8.250 nan 0.000 0.427 34 T N 1.652 115.878 114.554 -0.546 0.000 2.900 34 T HA 0.742 5.093 4.350 0.001 0.000 0.295 34 T C -1.774 172.423 174.700 -0.838 0.000 1.044 34 T CA -0.611 61.238 62.100 -0.418 0.000 0.995 34 T CB 0.483 69.250 68.868 -0.168 0.000 1.072 34 T HN 0.367 nan 8.240 nan 0.000 0.473 35 F N 1.969 121.991 119.950 0.120 0.000 2.581 35 F HA 0.664 5.192 4.527 0.001 0.000 0.311 35 F C 0.137 176.010 175.800 0.122 0.000 1.113 35 F CA -0.740 57.351 58.000 0.151 0.000 0.935 35 F CB 2.448 41.594 39.000 0.245 0.000 1.232 35 F HN 0.587 nan 8.300 nan 0.000 0.445 36 S N 1.438 117.180 115.700 0.071 0.000 2.537 36 S HA 0.983 5.454 4.470 0.001 0.000 0.270 36 S C -1.328 172.979 174.600 -0.489 0.000 1.142 36 S CA -0.693 57.320 58.200 -0.312 0.000 0.870 36 S CB 1.970 65.076 63.200 -0.158 0.000 1.112 36 S HN 1.388 nan 8.310 nan 0.000 0.466 37 A N 0.818 123.124 122.820 -0.856 0.000 2.589 37 A HA 0.927 5.248 4.320 0.001 0.000 0.296 37 A C -0.213 177.119 177.584 -0.421 0.000 1.062 37 A CA -0.388 51.328 52.037 -0.536 0.000 0.686 37 A CB 1.197 19.976 19.000 -0.368 0.000 1.282 37 A HN 1.778 nan 8.150 nan 0.000 0.404 38 G N -0.175 108.384 108.800 -0.401 0.000 2.448 38 G HA2 0.630 4.591 3.960 0.001 0.000 0.324 38 G HA3 0.630 4.591 3.960 0.001 0.000 0.324 38 G C -1.537 173.075 174.900 -0.480 0.000 1.203 38 G CA -0.381 44.561 45.100 -0.263 0.000 0.954 38 G HN 0.509 nan 8.290 nan 0.000 0.480 39 Y N 0.169 120.460 120.300 -0.015 0.000 2.409 39 Y HA 0.329 4.879 4.550 0.001 0.000 0.343 39 Y C 1.798 177.684 175.900 -0.024 0.000 0.973 39 Y CA -0.371 57.725 58.100 -0.006 0.000 1.064 39 Y CB 2.438 40.904 38.460 0.009 0.000 1.207 39 Y HN 0.699 nan 8.280 nan 0.000 0.452 40 T N -0.726 113.885 114.554 0.095 0.000 2.788 40 T HA -0.131 4.220 4.350 0.001 0.000 0.268 40 T C 0.705 175.419 174.700 0.024 0.000 1.044 40 T CA 1.178 63.304 62.100 0.044 0.000 1.139 40 T CB 0.033 68.923 68.868 0.038 0.000 0.867 40 T HN 0.554 nan 8.240 nan 0.000 0.454 41 R N 0.126 120.637 120.500 0.017 0.000 2.569 41 R HA 0.520 4.861 4.340 0.001 0.000 0.293 41 R C -1.178 174.957 176.300 -0.276 0.000 1.186 41 R CA -0.160 55.881 56.100 -0.097 0.000 0.956 41 R CB 1.768 32.047 30.300 -0.034 0.000 1.196 41 R HN 0.287 nan 8.270 nan 0.000 0.444 42 T N 0.614 114.944 114.554 -0.372 0.000 2.626 42 T HA 0.545 4.896 4.350 0.001 0.000 0.299 42 T C -1.199 173.244 174.700 -0.429 0.000 1.181 42 T CA -0.137 61.665 62.100 -0.497 0.000 1.053 42 T CB 1.460 70.192 68.868 -0.226 0.000 1.566 42 T HN 0.582 nan 8.240 nan 0.000 0.486 43 T N -0.348 114.031 114.554 -0.292 0.000 2.907 43 T HA 0.495 4.846 4.350 0.001 0.000 0.290 43 T C 0.859 175.483 174.700 -0.126 0.000 1.066 43 T CA -0.838 61.153 62.100 -0.183 0.000 1.012 43 T CB 1.415 70.203 68.868 -0.133 0.000 1.184 43 T HN 0.478 nan 8.240 nan 0.000 0.522 44 N N 1.033 119.675 118.700 -0.097 0.000 2.069 44 N HA -0.127 4.613 4.740 0.001 0.000 0.191 44 N C 1.644 177.090 175.510 -0.105 0.000 1.031 44 N CA 1.519 54.531 53.050 -0.063 0.000 0.852 44 N CB -0.577 37.890 38.487 -0.034 0.000 1.018 44 N HN 0.657 nan 8.380 nan 0.000 0.423 45 N N 0.763 119.329 118.700 -0.224 0.000 2.061 45 N HA -0.113 4.628 4.740 0.001 0.000 0.193 45 N C 1.824 177.155 175.510 -0.300 0.000 1.030 45 N CA 0.904 53.684 53.050 -0.451 0.000 0.856 45 N CB -0.035 37.875 38.487 -0.961 0.000 1.023 45 N HN 0.236 nan 8.380 nan 0.000 0.424 46 R N 0.055 120.416 120.500 -0.231 0.000 2.092 46 R HA 0.014 4.354 4.340 0.001 0.000 0.231 46 R C 2.019 178.230 176.300 -0.148 0.000 1.119 46 R CA 0.950 56.945 56.100 -0.175 0.000 0.970 46 R CB -0.050 30.167 30.300 -0.139 0.000 0.864 46 R HN 0.272 nan 8.270 nan 0.000 0.440 47 M N 0.350 119.891 119.600 -0.098 0.000 2.254 47 M HA -0.078 4.402 4.480 0.001 0.000 0.265 47 M C 1.728 178.039 176.300 0.018 0.000 1.066 47 M CA 1.484 56.774 55.300 -0.016 0.000 1.123 47 M CB -0.526 32.105 32.600 0.052 0.000 1.388 47 M HN 0.144 nan 8.290 nan 0.000 0.425 48 E N 0.095 120.304 120.200 0.014 0.000 2.077 48 E HA -0.208 4.142 4.350 0.001 0.000 0.193 48 E C 1.961 178.577 176.600 0.027 0.000 0.989 48 E CA 0.950 57.388 56.400 0.064 0.000 0.800 48 E CB -0.129 29.636 29.700 0.109 0.000 0.746 48 E HN 0.197 nan 8.360 nan 0.000 0.452 49 L N 1.226 122.421 121.223 -0.048 0.000 2.044 49 L HA -0.151 4.189 4.340 0.001 0.000 0.205 49 L C 2.378 179.150 176.870 -0.163 0.000 1.075 49 L CA 1.757 56.507 54.840 -0.150 0.000 0.747 49 L CB -0.502 41.361 42.059 -0.328 0.000 0.903 49 L HN -0.168 nan 8.230 nan 0.000 0.435 50 K N -0.523 119.762 120.400 -0.191 0.000 2.103 50 K HA -0.102 4.219 4.320 0.001 0.000 0.207 50 K C 2.189 178.528 176.600 -0.434 0.000 1.048 50 K CA 1.150 57.264 56.287 -0.288 0.000 0.930 50 K CB -0.825 31.509 32.500 -0.277 0.000 0.716 50 K HN 0.633 nan 8.250 nan 0.000 0.444 51 A N 0.401 123.060 122.820 -0.267 0.000 1.877 51 A HA 0.043 4.364 4.320 0.001 0.000 0.216 51 A C 2.539 180.039 177.584 -0.140 0.000 1.186 51 A CA 2.148 54.066 52.037 -0.197 0.000 0.620 51 A CB -1.159 17.888 19.000 0.079 0.000 0.822 51 A HN 0.677 nan 8.150 nan 0.000 0.443 52 A N -0.186 122.597 122.820 -0.062 0.000 1.898 52 A HA -0.034 4.286 4.320 0.001 0.000 0.216 52 A C 2.131 179.667 177.584 -0.079 0.000 1.181 52 A CA 1.413 53.441 52.037 -0.015 0.000 0.620 52 A CB -0.592 18.480 19.000 0.120 0.000 0.819 52 A HN 0.495 nan 8.150 nan 0.000 0.442 53 I N -0.246 120.254 120.570 -0.115 0.000 2.127 53 I HA -0.242 3.929 4.170 0.001 0.000 0.241 53 I C 2.443 178.452 176.117 -0.179 0.000 1.075 53 I CA 1.482 62.708 61.300 -0.122 0.000 1.334 53 I CB -0.394 37.525 38.000 -0.136 0.000 1.040 53 I HN 0.283 nan 8.210 nan 0.000 0.405 54 E N 0.874 120.903 120.200 -0.286 0.000 2.150 54 E HA -0.133 4.218 4.350 0.001 0.000 0.193 54 E C 2.226 178.632 176.600 -0.324 0.000 0.985 54 E CA 1.263 57.477 56.400 -0.309 0.000 0.814 54 E CB -0.552 28.889 29.700 -0.433 0.000 0.752 54 E HN 0.582 nan 8.360 nan 0.000 0.466 55 G N 1.066 109.727 108.800 -0.232 0.000 2.418 55 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 55 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 55 G C 1.727 176.485 174.900 -0.238 0.000 1.158 55 G CA 0.417 45.406 45.100 -0.186 0.000 0.771 55 G HN 0.184 nan 8.290 nan 0.000 0.545 56 L N -0.261 120.835 121.223 -0.211 0.000 2.109 56 L HA 0.064 4.405 4.340 0.001 0.000 0.207 56 L C 2.814 179.584 176.870 -0.166 0.000 1.086 56 L CA 0.868 55.575 54.840 -0.221 0.000 0.760 56 L CB -0.163 41.806 42.059 -0.150 0.000 0.910 56 L HN 0.129 nan 8.230 nan 0.000 0.437 57 K N 0.104 120.414 120.400 -0.151 0.000 2.283 57 K HA -0.077 4.244 4.320 0.001 0.000 0.202 57 K C 2.070 178.586 176.600 -0.139 0.000 1.048 57 K CA 0.979 57.203 56.287 -0.105 0.000 0.948 57 K CB -0.140 32.296 32.500 -0.106 0.000 0.742 57 K HN 0.271 nan 8.250 nan 0.000 0.458 58 A N 1.149 123.806 122.820 -0.272 0.000 2.066 58 A HA -0.012 4.309 4.320 0.001 0.000 0.218 58 A C 0.844 178.407 177.584 -0.035 0.000 1.157 58 A CA 0.467 52.338 52.037 -0.278 0.000 0.670 58 A CB -0.327 18.268 19.000 -0.674 0.000 0.804 58 A HN 0.137 nan 8.150 nan 0.000 0.453 59 L N 0.174 121.369 121.223 -0.046 0.000 2.410 59 L HA 0.105 4.446 4.340 0.001 0.000 0.273 59 L C 0.963 177.902 176.870 0.115 0.000 1.144 59 L CA -0.101 54.761 54.840 0.037 0.000 0.863 59 L CB 0.715 42.681 42.059 -0.155 0.000 1.140 59 L HN 0.239 nan 8.230 nan 0.000 0.463 60 K N 2.352 122.837 120.400 0.141 0.000 2.374 60 K HA 0.091 4.412 4.320 0.001 0.000 0.196 60 K C -0.097 176.568 176.600 0.108 0.000 1.023 60 K CA 0.153 56.506 56.287 0.109 0.000 1.103 60 K CB 0.426 32.979 32.500 0.088 0.000 0.848 60 K HN 0.692 nan 8.250 nan 0.000 0.528 61 E N 0.186 120.475 120.200 0.149 0.000 2.413 61 E HA 0.349 4.700 4.350 0.001 0.000 0.277 61 E C -3.071 173.636 176.600 0.178 0.000 0.958 61 E CA -2.631 53.839 56.400 0.117 0.000 0.779 61 E CB 1.243 30.997 29.700 0.091 0.000 1.278 61 E HN -0.298 nan 8.360 nan 0.000 0.456 62 P HA 0.220 nan 4.420 nan 0.000 0.265 62 P C -1.226 176.188 177.300 0.191 0.000 1.187 62 P CA 0.271 63.411 63.100 0.066 0.000 0.766 62 P CB 0.700 32.381 31.700 -0.032 0.000 0.820 63 A N 1.587 124.606 122.820 0.332 0.000 2.606 63 A HA 0.440 4.761 4.320 0.001 0.000 0.293 63 A C -1.051 176.565 177.584 0.052 0.000 1.082 63 A CA -0.643 51.470 52.037 0.127 0.000 0.685 63 A CB 1.107 20.122 19.000 0.025 0.000 1.284 63 A HN 0.493 nan 8.150 nan 0.000 0.408 64 E N 0.955 121.147 120.200 -0.014 0.000 2.194 64 E HA 0.512 4.863 4.350 0.001 0.000 0.284 64 E C -1.213 175.316 176.600 -0.118 0.000 1.035 64 E CA -0.248 56.121 56.400 -0.052 0.000 0.836 64 E CB 0.777 30.454 29.700 -0.039 0.000 1.070 64 E HN 0.416 nan 8.360 nan 0.000 0.401 65 V N 4.829 124.637 119.914 -0.176 0.000 2.495 65 V HA 0.268 4.388 4.120 0.001 0.000 0.298 65 V C -0.494 175.415 176.094 -0.308 0.000 1.031 65 V CA -0.897 61.243 62.300 -0.268 0.000 0.871 65 V CB 1.948 33.554 31.823 -0.363 0.000 0.988 65 V HN 0.718 nan 8.190 nan 0.000 0.432 66 D N 4.409 124.641 120.400 -0.280 0.000 2.441 66 D HA 0.393 5.034 4.640 0.001 0.000 0.231 66 D C -0.762 175.265 176.300 -0.455 0.000 1.073 66 D CA -0.110 53.716 54.000 -0.289 0.000 0.850 66 D CB 2.589 43.331 40.800 -0.097 0.000 1.062 66 D HN 0.374 nan 8.370 nan 0.000 0.524 67 L N 3.788 124.638 121.223 -0.622 0.000 2.280 67 L HA 0.317 4.658 4.340 0.001 0.000 0.287 67 L C -1.259 175.291 176.870 -0.532 0.000 1.023 67 L CA -0.715 53.780 54.840 -0.574 0.000 0.819 67 L CB 0.473 42.119 42.059 -0.689 0.000 1.212 67 L HN 0.228 nan 8.230 nan 0.000 0.420 68 Y N 3.367 123.481 120.300 -0.310 0.000 2.335 68 Y HA 0.564 5.114 4.550 0.001 0.000 0.339 68 Y C 0.499 176.362 175.900 -0.061 0.000 0.987 68 Y CA -0.399 57.606 58.100 -0.158 0.000 1.140 68 Y CB 1.859 40.242 38.460 -0.129 0.000 1.173 68 Y HN 0.464 nan 8.280 nan 0.000 0.486 69 T N 0.848 115.459 114.554 0.095 0.000 2.889 69 T HA 0.261 4.612 4.350 0.001 0.000 0.315 69 T C -0.358 174.460 174.700 0.196 0.000 1.291 69 T CA -0.790 61.403 62.100 0.154 0.000 1.028 69 T CB 1.013 69.999 68.868 0.196 0.000 1.235 69 T HN 0.683 nan 8.240 nan 0.000 0.491 70 D N 1.053 121.567 120.400 0.190 0.000 2.369 70 D HA 0.203 4.844 4.640 0.001 0.000 0.211 70 D C 0.741 177.118 176.300 0.129 0.000 1.077 70 D CA -0.181 53.915 54.000 0.160 0.000 0.842 70 D CB 0.164 41.066 40.800 0.171 0.000 0.947 70 D HN 0.328 nan 8.370 nan 0.000 0.509 71 S N 0.080 115.907 115.700 0.213 0.000 2.629 71 S HA -0.116 4.354 4.470 0.001 0.000 0.302 71 S C 0.942 175.616 174.600 0.124 0.000 1.244 71 S CA -0.283 58.036 58.200 0.199 0.000 1.098 71 S CB 0.038 63.393 63.200 0.258 0.000 0.858 71 S HN 0.261 nan 8.310 nan 0.000 0.502 72 H N 4.323 123.464 119.070 0.119 0.000 2.428 72 H HA -0.065 4.492 4.556 0.001 0.000 0.296 72 H C 1.435 176.800 175.328 0.062 0.000 1.062 72 H CA 1.743 57.819 56.048 0.046 0.000 1.350 72 H CB -0.249 29.549 29.762 0.061 0.000 1.403 72 H HN 0.917 nan 8.280 nan 0.000 0.533 73 Y N 1.367 121.748 120.300 0.134 0.000 2.114 73 Y HA -0.204 4.347 4.550 0.001 0.000 0.284 73 Y C 2.483 178.458 175.900 0.125 0.000 1.143 73 Y CA 1.309 59.479 58.100 0.117 0.000 1.135 73 Y CB -0.663 37.867 38.460 0.117 0.000 0.980 73 Y HN 0.034 nan 8.280 nan 0.000 0.499 74 L N 0.052 121.370 121.223 0.158 0.000 2.056 74 L HA -0.215 4.125 4.340 0.001 0.000 0.207 74 L C 2.625 179.368 176.870 -0.212 0.000 1.078 74 L CA 1.788 56.711 54.840 0.137 0.000 0.749 74 L CB -0.598 41.664 42.059 0.338 0.000 0.901 74 L HN 0.141 nan 8.230 nan 0.000 0.433 75 K N 0.815 120.811 120.400 -0.674 0.000 2.032 75 K HA -0.269 4.052 4.320 0.001 0.000 0.209 75 K C 2.250 178.496 176.600 -0.591 0.000 1.048 75 K CA 1.727 57.172 56.287 -1.404 0.000 0.927 75 K CB -0.026 31.842 32.500 -1.053 0.000 0.712 75 K HN 0.084 nan 8.250 nan 0.000 0.441 76 K N -0.047 120.171 120.400 -0.303 0.000 2.057 76 K HA -0.139 4.181 4.320 0.001 0.000 0.207 76 K C 1.950 178.382 176.600 -0.280 0.000 1.049 76 K CA 1.267 57.429 56.287 -0.208 0.000 0.931 76 K CB -0.160 32.272 32.500 -0.112 0.000 0.714 76 K HN 0.251 nan 8.250 nan 0.000 0.440 77 A N 0.204 122.800 122.820 -0.375 0.000 1.898 77 A HA -0.091 4.230 4.320 0.001 0.000 0.216 77 A C 1.808 179.026 177.584 -0.611 0.000 1.181 77 A CA 1.197 52.877 52.037 -0.594 0.000 0.620 77 A CB -0.621 17.867 19.000 -0.852 0.000 0.819 77 A HN 0.370 nan 8.150 nan 0.000 0.442 78 F N 0.222 120.001 119.950 -0.286 0.000 2.743 78 F HA 0.024 4.551 4.527 0.001 0.000 0.297 78 F C 1.883 177.616 175.800 -0.111 0.000 1.131 78 F CA 1.228 59.122 58.000 -0.177 0.000 1.426 78 F CB 0.287 39.216 39.000 -0.119 0.000 1.116 78 F HN 0.271 nan 8.300 nan 0.000 0.583 79 T N -2.501 112.028 114.554 -0.042 0.000 3.269 79 T HA 0.260 4.610 4.350 0.001 0.000 0.269 79 T C -0.091 174.567 174.700 -0.069 0.000 0.993 79 T CA -0.195 61.892 62.100 -0.022 0.000 0.909 79 T CB 0.071 68.910 68.868 -0.048 0.000 1.115 79 T HN 0.145 nan 8.240 nan 0.000 0.543 100 K N 3.193 123.681 120.400 0.148 0.000 2.447 100 K HA 0.181 4.501 4.320 0.001 0.000 0.281 100 K C 0.512 177.305 176.600 0.323 0.000 1.031 100 K CA 0.546 56.954 56.287 0.201 0.000 1.019 100 K CB 0.041 32.674 32.500 0.221 0.000 0.918 100 K HN 0.795 nan 8.250 nan 0.000 0.476 101 N N 2.592 121.418 118.700 0.209 0.000 2.756 101 N HA -0.208 4.532 4.740 0.001 0.000 0.248 101 N C 0.525 176.184 175.510 0.249 0.000 1.062 101 N CA 0.863 54.018 53.050 0.176 0.000 0.696 101 N CB -0.865 37.695 38.487 0.122 0.000 0.946 101 N HN 0.752 nan 8.380 nan 0.000 0.548 102 R N 1.334 121.966 120.500 0.221 0.000 2.081 102 R HA -0.166 4.175 4.340 0.001 0.000 0.235 102 R C 1.724 178.121 176.300 0.161 0.000 1.131 102 R CA 2.154 58.387 56.100 0.222 0.000 0.960 102 R CB -0.036 30.337 30.300 0.122 0.000 0.856 102 R HN 0.420 nan 8.270 nan 0.000 0.436 103 D N 0.559 121.013 120.400 0.090 0.000 2.149 103 D HA -0.230 4.410 4.640 0.001 0.000 0.198 103 D C 1.981 178.302 176.300 0.035 0.000 0.990 103 D CA 1.307 55.339 54.000 0.054 0.000 0.839 103 D CB -0.467 40.350 40.800 0.029 0.000 0.948 103 D HN 0.377 nan 8.370 nan 0.000 0.460 104 L N -1.460 119.758 121.223 -0.010 0.000 2.095 104 L HA 0.027 4.368 4.340 0.001 0.000 0.204 104 L C 2.720 179.544 176.870 -0.077 0.000 1.080 104 L CA 0.651 55.431 54.840 -0.100 0.000 0.759 104 L CB -0.577 41.350 42.059 -0.221 0.000 0.914 104 L HN 0.036 nan 8.230 nan 0.000 0.439 105 W N 0.932 122.251 121.300 0.032 0.000 2.363 105 W HA -0.235 4.426 4.660 0.001 0.000 0.296 105 W C 2.670 179.200 176.519 0.018 0.000 1.212 105 W CA 1.010 58.361 57.345 0.011 0.000 1.260 105 W CB -0.024 29.416 29.460 -0.033 0.000 1.131 105 W HN 0.163 nan 8.180 nan 0.000 0.530 106 E N 0.842 121.184 120.200 0.237 0.000 2.051 106 E HA -0.204 4.146 4.350 0.001 0.000 0.192 106 E C 2.114 178.781 176.600 0.111 0.000 0.991 106 E CA 2.111 58.598 56.400 0.145 0.000 0.799 106 E CB -0.722 29.037 29.700 0.099 0.000 0.748 106 E HN 0.073 nan 8.360 nan 0.000 0.449 107 A N 0.440 123.307 122.820 0.078 0.000 1.933 107 A HA -0.117 4.204 4.320 0.001 0.000 0.218 107 A C 2.217 179.840 177.584 0.065 0.000 1.175 107 A CA 1.530 53.595 52.037 0.047 0.000 0.628 107 A CB -0.793 18.210 19.000 0.006 0.000 0.814 107 A HN 0.397 nan 8.150 nan 0.000 0.444 108 L N -0.334 120.947 121.223 0.097 0.000 2.056 108 L HA -0.068 4.273 4.340 0.001 0.000 0.207 108 L C 2.270 179.262 176.870 0.204 0.000 1.078 108 L CA 1.595 56.526 54.840 0.153 0.000 0.749 108 L CB -0.512 41.679 42.059 0.219 0.000 0.901 108 L HN 0.393 nan 8.230 nan 0.000 0.433 109 L N -1.224 120.130 121.223 0.219 0.000 2.042 109 L HA -0.260 4.081 4.340 0.001 0.000 0.210 109 L C 2.533 179.476 176.870 0.123 0.000 1.076 109 L CA 1.376 56.330 54.840 0.189 0.000 0.749 109 L CB -0.495 41.657 42.059 0.154 0.000 0.893 109 L HN 0.312 nan 8.230 nan 0.000 0.432 110 L N -0.797 120.482 121.223 0.094 0.000 2.141 110 L HA -0.174 4.167 4.340 0.001 0.000 0.209 110 L C 2.705 179.609 176.870 0.057 0.000 1.094 110 L CA 0.989 55.865 54.840 0.060 0.000 0.763 110 L CB -0.496 41.590 42.059 0.046 0.000 0.908 110 L HN 0.253 nan 8.230 nan 0.000 0.437 111 A N -0.597 122.267 122.820 0.073 0.000 2.016 111 A HA -0.119 4.202 4.320 0.001 0.000 0.217 111 A C 2.191 179.855 177.584 0.133 0.000 1.162 111 A CA 1.083 53.166 52.037 0.077 0.000 0.662 111 A CB -0.242 18.783 19.000 0.041 0.000 0.812 111 A HN 0.362 nan 8.150 nan 0.000 0.450 112 M N -0.902 118.774 119.600 0.125 0.000 2.394 112 M HA 0.079 4.560 4.480 0.001 0.000 0.266 112 M C 2.445 178.795 176.300 0.083 0.000 1.098 112 M CA 0.794 56.171 55.300 0.129 0.000 1.149 112 M CB -0.325 32.350 32.600 0.126 0.000 1.369 112 M HN 0.398 nan 8.290 nan 0.000 0.450 113 A N 1.690 124.536 122.820 0.042 0.000 1.929 113 A HA -0.177 4.144 4.320 0.001 0.000 0.221 113 A C -0.225 177.295 177.584 -0.105 0.000 1.211 113 A CA 2.008 54.037 52.037 -0.014 0.000 0.657 113 A CB -2.196 16.799 19.000 -0.008 0.000 0.827 113 A HN 0.375 nan 8.150 nan 0.000 0.462 114 P HA 0.025 nan 4.420 nan 0.000 0.233 114 P C 0.176 177.137 177.300 -0.564 0.000 1.167 114 P CA 0.801 63.634 63.100 -0.445 0.000 0.770 114 P CB 0.034 31.365 31.700 -0.615 0.000 0.837 115 H N -1.023 118.017 119.070 -0.049 0.000 2.676 115 H HA 0.390 4.947 4.556 0.001 0.000 0.352 115 H C -0.083 175.194 175.328 -0.084 0.000 1.193 115 H CA -0.861 55.142 56.048 -0.074 0.000 1.243 115 H CB 1.511 31.208 29.762 -0.108 0.000 1.751 115 H HN -0.184 nan 8.280 nan 0.000 0.567 116 R N 1.681 122.202 120.500 0.035 0.000 2.369 116 R HA 0.341 4.681 4.340 0.001 0.000 0.310 116 R C -1.437 174.797 176.300 -0.109 0.000 1.141 116 R CA -0.405 55.672 56.100 -0.038 0.000 1.116 116 R CB -0.227 30.050 30.300 -0.038 0.000 1.135 116 R HN 0.256 nan 8.270 nan 0.000 0.529 117 V N 5.625 125.440 119.914 -0.166 0.000 2.364 117 V HA 0.381 4.501 4.120 0.001 0.000 0.272 117 V C 0.357 176.182 176.094 -0.448 0.000 1.036 117 V CA -0.601 61.482 62.300 -0.362 0.000 0.880 117 V CB 1.231 32.767 31.823 -0.479 0.000 0.991 117 V HN 0.634 nan 8.190 nan 0.000 0.460 118 R N 4.322 124.515 120.500 -0.512 0.000 2.246 118 R HA 0.476 4.817 4.340 0.001 0.000 0.332 118 R C -0.990 174.774 176.300 -0.893 0.000 0.974 118 R CA -0.348 55.421 56.100 -0.553 0.000 0.837 118 R CB 1.154 31.199 30.300 -0.425 0.000 1.145 118 R HN 0.522 nan 8.270 nan 0.000 0.467 119 F N 2.327 121.801 119.950 -0.793 0.000 2.418 119 F HA 0.174 4.702 4.527 0.001 0.000 0.341 119 F C 1.101 176.143 175.800 -1.263 0.000 1.120 119 F CA 0.211 57.604 58.000 -1.012 0.000 1.232 119 F CB 0.801 39.152 39.000 -1.081 0.000 1.175 119 F HN 0.269 nan 8.300 nan 0.000 0.569 120 H N 4.078 122.697 119.070 -0.752 0.000 2.970 120 H HA 0.212 4.768 4.556 0.001 0.000 0.315 120 H C -1.163 173.864 175.328 -0.501 0.000 0.992 120 H CA -0.708 54.997 56.048 -0.573 0.000 1.363 120 H CB 0.741 30.078 29.762 -0.708 0.000 1.532 120 H HN 0.460 nan 8.280 nan 0.000 0.514 121 F N 3.377 123.379 119.950 0.086 0.000 2.423 121 F HA 0.102 4.630 4.527 0.001 0.000 0.356 121 F C 1.222 177.050 175.800 0.047 0.000 1.170 121 F CA -0.928 57.106 58.000 0.056 0.000 1.163 121 F CB 0.519 39.534 39.000 0.026 0.000 1.318 121 F HN 0.242 nan 8.300 nan 0.000 0.569 122 V N 1.126 121.110 119.914 0.118 0.000 2.924 122 V HA 0.190 4.311 4.120 0.001 0.000 0.305 122 V C 0.774 176.896 176.094 0.046 0.000 1.073 122 V CA -0.708 61.582 62.300 -0.016 0.000 1.098 122 V CB 1.207 32.759 31.823 -0.451 0.000 1.000 122 V HN 0.769 nan 8.190 nan 0.000 0.484 123 K N 2.683 123.138 120.400 0.092 0.000 2.393 123 K HA 0.471 4.792 4.320 0.001 0.000 0.193 123 K C 0.656 177.319 176.600 0.105 0.000 1.026 123 K CA 0.667 57.013 56.287 0.098 0.000 1.064 123 K CB 0.497 33.070 32.500 0.122 0.000 0.833 123 K HN 1.095 nan 8.250 nan 0.000 0.521 124 G N -1.241 107.650 108.800 0.152 0.000 2.430 124 G HA2 0.089 4.050 3.960 0.001 0.000 0.300 124 G HA3 0.089 4.050 3.960 0.001 0.000 0.300 124 G C -0.856 174.273 174.900 0.382 0.000 1.330 124 G CA -0.764 44.443 45.100 0.177 0.000 0.813 124 G HN 0.186 nan 8.290 nan 0.000 0.487 125 H N -0.269 118.891 119.070 0.149 0.000 2.592 125 H HA 0.427 4.984 4.556 0.001 0.000 0.265 125 H C 1.723 177.145 175.328 0.156 0.000 0.955 125 H CA 0.186 56.330 56.048 0.160 0.000 1.175 125 H CB 0.793 30.608 29.762 0.089 0.000 1.433 125 H HN 0.594 nan 8.280 nan 0.000 0.537 126 A N 0.596 123.558 122.820 0.237 0.000 2.407 126 A HA 0.388 4.709 4.320 0.001 0.000 0.248 126 A C 1.550 179.141 177.584 0.011 0.000 1.082 126 A CA 0.532 52.629 52.037 0.100 0.000 0.785 126 A CB -0.330 18.708 19.000 0.064 0.000 1.020 126 A HN 0.536 nan 8.150 nan 0.000 0.489 127 G N 0.646 109.387 108.800 -0.098 0.000 2.196 127 G HA2 -0.274 3.686 3.960 0.001 0.000 0.268 127 G HA3 -0.274 3.686 3.960 0.001 0.000 0.268 127 G C 0.143 174.733 174.900 -0.517 0.000 0.975 127 G CA 1.311 46.244 45.100 -0.278 0.000 0.648 127 G HN 1.267 nan 8.290 nan 0.000 0.538 128 H N -0.267 118.784 119.070 -0.033 0.000 2.616 128 H HA 0.291 4.848 4.556 0.001 0.000 0.229 128 H C -1.100 174.138 175.328 -0.150 0.000 1.418 128 H CA -0.959 55.041 56.048 -0.080 0.000 1.248 128 H CB 1.172 30.945 29.762 0.018 0.000 1.822 128 H HN 0.216 nan 8.280 nan 0.000 0.522 129 P HA -0.257 nan 4.420 nan 0.000 0.216 129 P C 0.885 178.040 177.300 -0.241 0.000 1.154 129 P CA 1.477 64.482 63.100 -0.157 0.000 0.865 129 P CB 0.674 32.270 31.700 -0.173 0.000 0.789 130 E N -0.096 119.822 120.200 -0.470 0.000 2.110 130 E HA -0.150 4.200 4.350 0.001 0.000 0.193 130 E C 1.962 178.366 176.600 -0.327 0.000 0.988 130 E CA 1.276 57.305 56.400 -0.618 0.000 0.804 130 E CB -0.995 27.719 29.700 -1.645 0.000 0.745 130 E HN 0.420 nan 8.360 nan 0.000 0.458 131 N N 0.255 118.828 118.700 -0.212 0.000 2.244 131 N HA -0.165 4.576 4.740 0.001 0.000 0.183 131 N C 1.678 176.984 175.510 -0.339 0.000 1.016 131 N CA 1.122 54.082 53.050 -0.151 0.000 0.866 131 N CB 0.014 38.425 38.487 -0.126 0.000 0.980 131 N HN 0.197 nan 8.380 nan 0.000 0.430 132 E N 1.004 121.061 120.200 -0.239 0.000 2.106 132 E HA -0.090 4.261 4.350 0.001 0.000 0.192 132 E C 1.775 178.336 176.600 -0.066 0.000 0.984 132 E CA 0.776 57.108 56.400 -0.114 0.000 0.806 132 E CB 0.213 29.929 29.700 0.026 0.000 0.750 132 E HN 0.278 nan 8.360 nan 0.000 0.458 133 R N -0.084 120.364 120.500 -0.088 0.000 2.092 133 R HA -0.036 4.305 4.340 0.001 0.000 0.231 133 R C 2.363 178.646 176.300 -0.029 0.000 1.119 133 R CA 0.952 57.017 56.100 -0.058 0.000 0.970 133 R CB -0.215 30.035 30.300 -0.084 0.000 0.864 133 R HN 0.173 nan 8.270 nan 0.000 0.440 134 A N 1.369 124.173 122.820 -0.028 0.000 1.930 134 A HA -0.213 4.108 4.320 0.001 0.000 0.217 134 A C 1.782 179.389 177.584 0.038 0.000 1.175 134 A CA 1.802 53.860 52.037 0.035 0.000 0.627 134 A CB -0.425 18.624 19.000 0.081 0.000 0.815 134 A HN 0.285 nan 8.150 nan 0.000 0.443 135 D N -0.249 120.150 120.400 -0.002 0.000 2.117 135 D HA -0.163 4.478 4.640 0.001 0.000 0.197 135 D C 1.822 178.161 176.300 0.064 0.000 0.987 135 D CA 1.688 55.724 54.000 0.061 0.000 0.829 135 D CB -0.228 40.650 40.800 0.129 0.000 0.961 135 D HN 0.613 nan 8.370 nan 0.000 0.460 136 E N -0.209 120.014 120.200 0.040 0.000 2.085 136 E HA -0.160 4.191 4.350 0.001 0.000 0.194 136 E C 2.403 179.013 176.600 0.017 0.000 0.994 136 E CA 0.730 57.146 56.400 0.028 0.000 0.801 136 E CB -0.138 29.569 29.700 0.012 0.000 0.743 136 E HN 0.383 nan 8.360 nan 0.000 0.453 137 L N 0.585 121.817 121.223 0.014 0.000 2.046 137 L HA -0.198 4.142 4.340 0.001 0.000 0.208 137 L C 2.625 179.493 176.870 -0.004 0.000 1.077 137 L CA 1.059 55.900 54.840 0.000 0.000 0.747 137 L CB -0.504 41.562 42.059 0.011 0.000 0.896 137 L HN 0.155 nan 8.230 nan 0.000 0.432 138 A N 0.124 122.963 122.820 0.031 0.000 1.877 138 A HA -0.209 4.112 4.320 0.001 0.000 0.216 138 A C 2.380 179.980 177.584 0.028 0.000 1.186 138 A CA 1.533 53.594 52.037 0.041 0.000 0.620 138 A CB -0.498 18.563 19.000 0.101 0.000 0.822 138 A HN 0.310 nan 8.150 nan 0.000 0.443 139 R N -0.594 119.927 120.500 0.036 0.000 2.081 139 R HA -0.100 4.241 4.340 0.001 0.000 0.235 139 R C 2.436 178.740 176.300 0.007 0.000 1.131 139 R CA 1.246 57.363 56.100 0.028 0.000 0.960 139 R CB -0.474 29.847 30.300 0.036 0.000 0.856 139 R HN 0.518 nan 8.270 nan 0.000 0.436 140 A N 1.039 123.857 122.820 -0.003 0.000 1.969 140 A HA -0.049 4.271 4.320 0.001 0.000 0.218 140 A C 2.290 179.854 177.584 -0.034 0.000 1.169 140 A CA 1.541 53.567 52.037 -0.018 0.000 0.635 140 A CB -0.404 18.583 19.000 -0.021 0.000 0.810 140 A HN 0.395 nan 8.150 nan 0.000 0.445 141 A N -0.352 122.439 122.820 -0.047 0.000 1.968 141 A HA 0.317 4.637 4.320 0.001 0.000 0.217 141 A C 2.379 179.928 177.584 -0.057 0.000 1.169 141 A CA 1.513 53.503 52.037 -0.079 0.000 0.638 141 A CB -0.724 18.196 19.000 -0.133 0.000 0.812 141 A HN 0.941 nan 8.150 nan 0.000 0.446 142 A N -0.446 122.360 122.820 -0.023 0.000 2.015 142 A HA -0.022 4.299 4.320 0.001 0.000 0.219 142 A C 2.092 179.668 177.584 -0.013 0.000 1.163 142 A CA 1.477 53.512 52.037 -0.004 0.000 0.646 142 A CB -0.521 18.488 19.000 0.015 0.000 0.806 142 A HN 0.516 nan 8.150 nan 0.000 0.448 143 M N -0.380 119.210 119.600 -0.017 0.000 2.557 143 M HA 0.018 4.498 4.480 0.001 0.000 0.259 143 M C -0.243 176.042 176.300 -0.025 0.000 1.086 143 M CA 0.665 55.955 55.300 -0.016 0.000 1.096 143 M CB 0.060 32.652 32.600 -0.014 0.000 1.424 143 M HN 0.217 nan 8.290 nan 0.000 0.488 144 N N 0.925 119.603 118.700 -0.037 0.000 2.711 144 N HA 0.273 5.013 4.740 0.001 0.000 0.263 144 N C -2.701 172.769 175.510 -0.067 0.000 1.667 144 N CA -0.691 52.332 53.050 -0.046 0.000 0.785 144 N CB 1.032 39.491 38.487 -0.047 0.000 1.231 144 N HN 0.079 nan 8.380 nan 0.000 0.503 145 P HA 0.244 nan 4.420 nan 0.000 0.276 145 P C 0.073 177.317 177.300 -0.093 0.000 1.230 145 P CA 0.078 63.123 63.100 -0.091 0.000 0.776 145 P CB 1.625 33.297 31.700 -0.046 0.000 0.888 146 T N 1.185 115.653 114.554 -0.142 0.000 3.041 146 T HA 0.185 4.536 4.350 0.001 0.000 0.276 146 T C 0.416 175.046 174.700 -0.118 0.000 0.948 146 T CA -0.006 62.029 62.100 -0.107 0.000 0.885 146 T CB 0.240 69.048 68.868 -0.099 0.000 1.175 146 T HN 0.187 nan 8.240 nan 0.000 0.529 147 L N 1.640 122.736 121.223 -0.211 0.000 2.322 147 L HA 0.612 4.952 4.340 0.001 0.000 0.269 147 L C -0.057 176.817 176.870 0.006 0.000 1.012 147 L CA -0.660 54.074 54.840 -0.177 0.000 0.815 147 L CB 1.349 43.145 42.059 -0.437 0.000 1.295 147 L HN 0.024 nan 8.230 nan 0.000 0.438 148 E N 1.061 121.341 120.200 0.134 0.000 2.134 148 E HA 0.122 4.473 4.350 0.001 0.000 0.278 148 E C -0.848 175.948 176.600 0.327 0.000 0.959 148 E CA -0.402 56.120 56.400 0.203 0.000 0.783 148 E CB 1.650 31.424 29.700 0.125 0.000 1.095 148 E HN 0.325 nan 8.360 nan 0.000 0.399 149 D N 2.701 123.293 120.400 0.320 0.000 2.619 149 D HA 0.055 4.696 4.640 0.001 0.000 0.224 149 D C 0.593 176.970 176.300 0.129 0.000 1.133 149 D CA 0.018 54.098 54.000 0.134 0.000 1.017 149 D CB 0.108 40.868 40.800 -0.068 0.000 1.077 149 D HN 0.181 nan 8.370 nan 0.000 0.503 150 T N 0.677 115.307 114.554 0.126 0.000 2.685 150 T HA -0.178 4.172 4.350 0.001 0.000 0.268 150 T C 1.887 176.638 174.700 0.085 0.000 1.034 150 T CA 1.549 63.710 62.100 0.101 0.000 1.149 150 T CB -0.292 68.624 68.868 0.079 0.000 0.860 150 T HN 0.517 nan 8.240 nan 0.000 0.449 151 G N -0.044 108.795 108.800 0.065 0.000 2.625 151 G HA2 -0.172 3.789 3.960 0.001 0.000 0.214 151 G HA3 -0.172 3.789 3.960 0.001 0.000 0.214 151 G C 0.749 175.691 174.900 0.070 0.000 1.132 151 G CA -0.180 44.947 45.100 0.046 0.000 0.782 151 G HN 0.737 nan 8.290 nan 0.000 0.538 152 Y N 1.346 121.629 120.300 -0.029 0.000 3.637 152 Y HA -0.064 4.487 4.550 0.001 0.000 0.351 152 Y C 0.931 176.822 175.900 -0.015 0.000 0.868 152 Y CA -0.028 58.053 58.100 -0.031 0.000 2.081 152 Y CB -0.421 38.026 38.460 -0.021 0.000 2.441 152 Y HN 0.326 nan 8.280 nan 0.000 0.390 153 Q N 0.000 119.756 119.800 -0.073 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.733 55.803 -0.117 0.000 1.022 153 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481