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 1ue1_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGDTTITIVG NLTADPELRF TPSGAAVANF TVASTPRIYD RQTGEWKDGE DATA SEQUENCE ALFLRCNIWR EAAENVAESL TRGARVIVSG RLKQRSFETR XXXKRTVIEV DATA SEQUENCE EVDEIGPSLR YATAKVNKAS RS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.006 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 G N 0.447 109.245 108.800 -0.004 0.000 2.519 3 G HA2 0.553 4.513 3.960 0.000 0.000 0.307 3 G HA3 0.553 4.513 3.960 0.000 0.000 0.307 3 G C -1.418 173.481 174.900 -0.003 0.000 1.266 3 G CA -0.162 44.936 45.100 -0.004 0.000 0.970 3 G HN 0.121 nan 8.290 nan 0.000 0.481 4 D N -0.291 120.108 120.400 -0.003 0.000 2.414 4 D HA 0.436 5.076 4.640 0.000 0.000 0.251 4 D C 0.417 176.718 176.300 0.002 0.000 1.252 4 D CA 0.244 54.243 54.000 -0.001 0.000 0.999 4 D CB 0.496 41.295 40.800 -0.001 0.000 1.093 4 D HN 0.195 nan 8.370 nan 0.000 0.515 5 T N 0.277 114.833 114.554 0.004 0.000 2.771 5 T HA 0.502 4.852 4.350 0.000 0.000 0.291 5 T C -0.000 174.704 174.700 0.006 0.000 0.954 5 T CA -0.610 61.493 62.100 0.005 0.000 1.045 5 T CB 0.452 69.323 68.868 0.006 0.000 0.917 5 T HN 0.442 nan 8.240 nan 0.000 0.484 6 T N 1.288 115.846 114.554 0.006 0.000 2.918 6 T HA 0.829 5.179 4.350 0.000 0.000 0.286 6 T C -0.306 174.399 174.700 0.007 0.000 1.026 6 T CA -0.991 61.114 62.100 0.008 0.000 1.031 6 T CB 1.059 69.931 68.868 0.008 0.000 1.046 6 T HN 0.695 nan 8.240 nan 0.000 0.479 7 I N -1.483 119.093 120.570 0.009 0.000 2.913 7 I HA 0.693 4.863 4.170 0.000 0.000 0.302 7 I C -1.426 174.697 176.117 0.009 0.000 1.246 7 I CA -0.936 60.368 61.300 0.008 0.000 1.010 7 I CB 2.599 40.604 38.000 0.007 0.000 1.259 7 I HN 0.596 nan 8.210 nan 0.000 0.434 8 T N 6.850 121.407 114.554 0.004 0.000 2.809 8 T HA 0.532 4.882 4.350 0.000 0.000 0.296 8 T C -0.508 174.190 174.700 -0.002 0.000 1.015 8 T CA -0.235 61.866 62.100 0.002 0.000 0.954 8 T CB 0.737 69.603 68.868 -0.004 0.000 0.950 8 T HN 0.572 nan 8.240 nan 0.000 0.450 9 I N 3.841 124.412 120.570 0.002 0.000 2.436 9 I HA 0.666 4.836 4.170 0.000 0.000 0.289 9 I C -1.126 174.985 176.117 -0.010 0.000 1.010 9 I CA -0.910 60.386 61.300 -0.006 0.000 1.098 9 I CB 1.077 39.077 38.000 0.000 0.000 1.266 9 I HN 0.275 nan 8.210 nan 0.000 0.434 10 V N 7.038 126.937 119.914 -0.026 0.000 2.547 10 V HA 0.967 5.087 4.120 0.000 0.000 0.299 10 V C 0.502 176.570 176.094 -0.042 0.000 1.040 10 V CA 0.055 62.336 62.300 -0.032 0.000 0.913 10 V CB 1.068 32.867 31.823 -0.040 0.000 0.992 10 V HN 1.034 nan 8.190 nan 0.000 0.449 11 G N 3.754 112.530 108.800 -0.040 0.000 2.341 11 G HA2 0.307 4.267 3.960 0.000 0.000 0.299 11 G HA3 0.307 4.267 3.960 0.000 0.000 0.299 11 G C -1.741 173.130 174.900 -0.048 0.000 1.274 11 G CA -0.889 44.177 45.100 -0.057 0.000 0.853 11 G HN 0.612 nan 8.290 nan 0.000 0.493 12 N N -0.785 117.878 118.700 -0.062 0.000 2.384 12 N HA 0.606 5.346 4.740 0.000 0.000 0.301 12 N C -0.476 175.015 175.510 -0.031 0.000 1.133 12 N CA -0.713 52.309 53.050 -0.046 0.000 0.853 12 N CB 2.415 40.877 38.487 -0.042 0.000 1.241 12 N HN 0.363 nan 8.380 nan 0.000 0.502 13 L N 1.814 123.017 121.223 -0.034 0.000 2.369 13 L HA 0.102 4.442 4.340 0.000 0.000 0.279 13 L C 1.686 178.578 176.870 0.036 0.000 1.108 13 L CA -0.186 54.649 54.840 -0.007 0.000 0.852 13 L CB 0.490 42.499 42.059 -0.082 0.000 1.169 13 L HN 0.862 nan 8.230 nan 0.000 0.452 14 T N 0.405 115.016 114.554 0.096 0.000 2.803 14 T HA -0.003 4.347 4.350 0.000 0.000 0.269 14 T C 0.665 175.413 174.700 0.081 0.000 1.052 14 T CA 0.914 63.089 62.100 0.126 0.000 1.136 14 T CB 0.047 69.033 68.868 0.197 0.000 0.864 14 T HN 0.675 nan 8.240 nan 0.000 0.467 15 A N 0.108 122.968 122.820 0.068 0.000 2.586 15 A HA 0.518 4.838 4.320 0.000 0.000 0.290 15 A C -1.431 176.171 177.584 0.030 0.000 1.086 15 A CA -0.973 51.090 52.037 0.043 0.000 0.665 15 A CB 0.537 19.564 19.000 0.046 0.000 1.279 15 A HN 0.210 nan 8.150 nan 0.000 0.423 16 D N 1.002 121.409 120.400 0.012 0.000 2.419 16 D HA 0.272 4.912 4.640 0.000 0.000 0.236 16 D C -2.274 174.039 176.300 0.021 0.000 1.165 16 D CA 0.274 54.271 54.000 -0.004 0.000 0.882 16 D CB 0.119 40.916 40.800 -0.005 0.000 1.201 16 D HN 0.152 nan 8.370 nan 0.000 0.443 17 P HA 0.079 nan 4.420 nan 0.000 0.271 17 P C -0.442 176.886 177.300 0.046 0.000 1.226 17 P CA 0.117 63.262 63.100 0.075 0.000 0.765 17 P CB 0.435 32.141 31.700 0.010 0.000 0.835 18 E N 2.925 123.154 120.200 0.049 0.000 1.996 18 E HA 0.187 4.537 4.350 0.000 0.000 0.280 18 E C -0.857 175.710 176.600 -0.054 0.000 1.092 18 E CA -0.664 55.734 56.400 -0.005 0.000 0.862 18 E CB 0.021 29.712 29.700 -0.015 0.000 1.066 18 E HN 0.238 nan 8.360 nan 0.000 0.396 19 L N 5.014 126.199 121.223 -0.064 0.000 2.260 19 L HA 0.420 4.760 4.340 0.000 0.000 0.289 19 L C -0.773 175.995 176.870 -0.170 0.000 1.057 19 L CA 0.102 54.847 54.840 -0.158 0.000 0.811 19 L CB 0.573 42.547 42.059 -0.142 0.000 1.184 19 L HN 0.435 nan 8.230 nan 0.000 0.429 20 R N 3.480 123.803 120.500 -0.295 0.000 2.950 20 R HA 0.762 5.102 4.340 0.000 0.000 0.253 20 R C -1.568 174.481 176.300 -0.419 0.000 1.168 20 R CA -0.495 55.511 56.100 -0.156 0.000 1.014 20 R CB 1.362 31.626 30.300 -0.061 0.000 1.228 20 R HN 0.409 nan 8.270 nan 0.000 0.487 21 F N -0.644 119.295 119.950 -0.019 0.000 2.569 21 F HA 0.360 4.887 4.527 0.000 0.000 0.312 21 F C 0.527 176.340 175.800 0.022 0.000 1.109 21 F CA -0.882 57.120 58.000 0.004 0.000 0.919 21 F CB 1.888 40.897 39.000 0.015 0.000 1.211 21 F HN 0.543 nan 8.300 nan 0.000 0.446 22 T N -0.385 114.291 114.554 0.203 0.000 2.701 22 T HA 0.155 4.505 4.350 0.000 0.000 0.303 22 T C -1.475 173.317 174.700 0.152 0.000 1.030 22 T CA -0.978 61.219 62.100 0.163 0.000 1.010 22 T CB 0.600 69.581 68.868 0.188 0.000 1.007 22 T HN 0.450 nan 8.240 nan 0.000 0.532 23 P HA -0.120 nan 4.420 nan 0.000 0.216 23 P C 1.835 179.183 177.300 0.080 0.000 1.153 23 P CA 1.624 64.774 63.100 0.083 0.000 0.848 23 P CB -0.292 31.446 31.700 0.064 0.000 0.787 24 S N -1.415 114.338 115.700 0.088 0.000 2.447 24 S HA 0.103 4.573 4.470 0.000 0.000 0.233 24 S C 1.795 176.450 174.600 0.093 0.000 1.006 24 S CA 1.304 59.550 58.200 0.077 0.000 0.957 24 S CB -1.095 62.149 63.200 0.074 0.000 0.773 24 S HN 0.385 nan 8.310 nan 0.000 0.507 25 G N 0.508 109.391 108.800 0.139 0.000 2.336 25 G HA2 0.037 3.997 3.960 0.000 0.000 0.194 25 G HA3 0.037 3.997 3.960 0.000 0.000 0.194 25 G C 0.225 175.298 174.900 0.289 0.000 0.999 25 G CA -0.208 44.997 45.100 0.175 0.000 0.669 25 G HN 1.240 nan 8.290 nan 0.000 0.482 26 A N 0.962 123.925 122.820 0.238 0.000 2.524 26 A HA 0.706 5.026 4.320 0.000 0.000 0.250 26 A C 1.095 178.809 177.584 0.216 0.000 1.078 26 A CA 1.264 53.453 52.037 0.252 0.000 0.761 26 A CB 0.097 19.258 19.000 0.269 0.000 1.012 26 A HN 2.092 nan 8.150 nan 0.000 0.500 27 A N 2.337 125.217 122.820 0.100 0.000 2.406 27 A HA 0.559 4.879 4.320 0.000 0.000 0.243 27 A C -0.073 177.303 177.584 -0.345 0.000 1.082 27 A CA -0.051 51.786 52.037 -0.333 0.000 0.786 27 A CB 0.293 19.089 19.000 -0.341 0.000 1.029 27 A HN 1.483 nan 8.150 nan 0.000 0.495 28 V N 0.434 120.019 119.914 -0.548 0.000 2.697 28 V HA 0.587 4.707 4.120 0.000 0.000 0.300 28 V C -0.059 175.743 176.094 -0.487 0.000 1.115 28 V CA -0.119 61.782 62.300 -0.666 0.000 0.912 28 V CB 1.369 32.749 31.823 -0.738 0.000 1.024 28 V HN 1.417 nan 8.190 nan 0.000 0.431 29 A N 3.960 126.543 122.820 -0.395 0.000 2.330 29 A HA 0.923 5.243 4.320 0.000 0.000 0.327 29 A C -0.558 176.892 177.584 -0.224 0.000 1.155 29 A CA -0.551 51.368 52.037 -0.196 0.000 0.803 29 A CB 1.068 20.057 19.000 -0.020 0.000 1.208 29 A HN 0.835 nan 8.150 nan 0.000 0.477 30 N N 0.055 118.662 118.700 -0.157 0.000 2.335 30 N HA 0.876 5.616 4.740 0.000 0.000 0.304 30 N C -0.926 174.546 175.510 -0.063 0.000 1.135 30 N CA -0.145 52.734 53.050 -0.285 0.000 0.817 30 N CB 1.768 40.120 38.487 -0.224 0.000 1.294 30 N HN 0.678 nan 8.380 nan 0.000 0.497 31 F N -2.707 117.199 119.950 -0.074 0.000 2.878 31 F HA 0.522 5.049 4.527 0.000 0.000 0.322 31 F C -1.269 174.519 175.800 -0.020 0.000 1.154 31 F CA -1.224 56.751 58.000 -0.041 0.000 0.896 31 F CB 0.879 39.854 39.000 -0.041 0.000 1.313 31 F HN 0.314 nan 8.300 nan 0.000 0.451 32 T N -0.236 114.480 114.554 0.270 0.000 2.881 32 T HA 0.721 5.071 4.350 0.000 0.000 0.290 32 T C -1.455 173.382 174.700 0.228 0.000 1.000 32 T CA -0.740 61.475 62.100 0.191 0.000 0.978 32 T CB 1.480 70.450 68.868 0.170 0.000 0.997 32 T HN 0.812 nan 8.240 nan 0.000 0.443 33 V N 2.950 122.963 119.914 0.165 0.000 2.498 33 V HA 0.663 4.784 4.120 0.000 0.000 0.279 33 V C 0.769 176.804 176.094 -0.099 0.000 1.048 33 V CA -0.623 61.715 62.300 0.063 0.000 0.967 33 V CB 1.014 32.874 31.823 0.063 0.000 0.988 33 V HN 1.199 nan 8.190 nan 0.000 0.473 34 A N 3.898 126.599 122.820 -0.199 0.000 2.444 34 A HA 0.552 4.872 4.320 0.000 0.000 0.332 34 A C 0.316 177.708 177.584 -0.320 0.000 1.430 34 A CA -0.210 51.524 52.037 -0.505 0.000 0.975 34 A CB 0.487 19.202 19.000 -0.475 0.000 1.147 34 A HN 0.756 nan 8.150 nan 0.000 0.524 35 S N 2.842 118.368 115.700 -0.291 0.000 2.411 35 S HA 0.474 4.944 4.470 0.000 0.000 0.294 35 S C 0.337 174.836 174.600 -0.167 0.000 1.115 35 S CA -0.022 58.076 58.200 -0.170 0.000 1.071 35 S CB -0.164 62.968 63.200 -0.114 0.000 0.967 35 S HN 0.964 nan 8.310 nan 0.000 0.488 36 T N 4.213 118.691 114.554 -0.126 0.000 2.770 36 T HA 0.615 4.965 4.350 0.000 0.000 0.297 36 T C -2.423 172.237 174.700 -0.067 0.000 0.997 36 T CA -1.559 60.486 62.100 -0.091 0.000 0.949 36 T CB 1.061 69.884 68.868 -0.075 0.000 0.941 36 T HN 0.529 nan 8.240 nan 0.000 0.457 37 P HA 0.455 nan 4.420 nan 0.000 0.284 37 P C -0.586 176.696 177.300 -0.029 0.000 1.258 37 P CA -0.867 62.204 63.100 -0.048 0.000 0.824 37 P CB 1.086 32.773 31.700 -0.022 0.000 1.038 38 R N 0.900 121.351 120.500 -0.082 0.000 2.457 38 R HA 0.716 5.056 4.340 0.000 0.000 0.284 38 R C 0.127 176.565 176.300 0.229 0.000 1.024 38 R CA -0.513 55.574 56.100 -0.022 0.000 1.025 38 R CB 0.795 30.863 30.300 -0.387 0.000 1.063 38 R HN 0.553 nan 8.270 nan 0.000 0.493 39 I N 2.140 122.965 120.570 0.425 0.000 2.545 39 I HA 0.389 4.559 4.170 0.000 0.000 0.292 39 I C -1.202 175.224 176.117 0.515 0.000 1.040 39 I CA -1.157 60.412 61.300 0.448 0.000 1.068 39 I CB 1.875 40.014 38.000 0.232 0.000 1.251 39 I HN 0.727 nan 8.210 nan 0.000 0.424 40 Y N 4.672 125.034 120.300 0.104 0.000 2.369 40 Y HA 0.416 4.966 4.550 0.000 0.000 0.337 40 Y C -0.242 175.564 175.900 -0.156 0.000 0.961 40 Y CA -1.100 56.834 58.100 -0.277 0.000 1.186 40 Y CB 0.992 38.945 38.460 -0.846 0.000 1.139 40 Y HN 0.751 nan 8.280 nan 0.000 0.494 41 D N 7.197 127.648 120.400 0.086 0.000 2.357 41 D HA -0.006 4.634 4.640 0.000 0.000 0.265 41 D C 0.864 176.867 176.300 -0.494 0.000 1.334 41 D CA 0.092 54.022 54.000 -0.117 0.000 0.984 41 D CB 0.722 41.518 40.800 -0.008 0.000 1.077 41 D HN 0.587 nan 8.370 nan 0.000 0.514 42 R N 1.352 121.444 120.500 -0.680 0.000 2.438 42 R HA -0.134 4.206 4.340 0.000 0.000 0.227 42 R C 0.413 176.426 176.300 -0.479 0.000 1.153 42 R CA 0.714 56.299 56.100 -0.858 0.000 1.059 42 R CB -0.074 29.930 30.300 -0.493 0.000 0.831 42 R HN 0.392 nan 8.270 nan 0.000 0.487 43 Q N 0.356 119.982 119.800 -0.290 0.000 2.891 43 Q HA 0.305 4.645 4.340 0.000 0.000 0.242 43 Q C -0.532 175.434 176.000 -0.058 0.000 0.959 43 Q CA 0.369 56.090 55.803 -0.136 0.000 0.707 43 Q CB 0.652 29.330 28.738 -0.099 0.000 1.283 43 Q HN 0.507 nan 8.270 nan 0.000 0.480 44 T N -0.551 113.999 114.554 -0.006 0.000 0.541 44 T HA 0.298 4.648 4.350 0.000 0.000 0.774 44 T C 0.530 175.273 174.700 0.072 0.000 0.992 44 T CA 0.802 62.923 62.100 0.035 0.000 4.077 44 T CB -1.623 67.252 68.868 0.012 0.000 2.303 44 T HN 1.717 nan 8.240 nan 0.000 0.398 45 G N 0.059 108.893 108.800 0.056 0.000 2.752 45 G HA2 0.214 4.174 3.960 0.000 0.000 0.234 45 G HA3 0.214 4.174 3.960 0.000 0.000 0.234 45 G C -0.047 174.890 174.900 0.062 0.000 1.367 45 G CA 1.281 46.415 45.100 0.057 0.000 0.879 45 G HN 1.559 nan 8.290 nan 0.000 0.563 46 E N -1.811 118.409 120.200 0.032 0.000 3.530 46 E HA 0.436 4.787 4.350 0.000 0.000 0.175 46 E C -0.144 176.403 176.600 -0.087 0.000 0.861 46 E CA -0.925 55.419 56.400 -0.094 0.000 1.136 46 E CB 0.655 30.320 29.700 -0.057 0.000 1.859 46 E HN 0.486 nan 8.360 nan 0.000 0.369 47 W N 1.061 122.298 121.300 -0.105 0.000 2.126 47 W HA 0.396 5.057 4.660 0.000 0.000 0.346 47 W C 0.469 176.998 176.519 0.016 0.000 1.279 47 W CA 0.201 57.516 57.345 -0.051 0.000 1.259 47 W CB 0.498 29.914 29.460 -0.074 0.000 1.133 47 W HN 0.272 nan 8.180 nan 0.000 0.592 48 K N 1.041 121.680 120.400 0.399 0.000 2.435 48 K HA 0.356 4.676 4.320 0.000 0.000 0.251 48 K C -1.445 175.261 176.600 0.178 0.000 0.954 48 K CA -0.921 55.501 56.287 0.225 0.000 0.820 48 K CB 0.972 nan 32.500 nan 0.000 1.292 48 K HN 0.452 nan 8.250 nan 0.000 0.436 49 D N 1.707 122.171 120.400 0.106 0.000 2.416 49 D HA 0.322 4.962 4.640 0.000 0.000 0.240 49 D C 1.007 177.347 176.300 0.067 0.000 1.250 49 D CA 0.709 54.747 54.000 0.064 0.000 0.967 49 D CB 0.553 41.376 40.800 0.037 0.000 1.059 49 D HN 0.754 nan 8.370 nan 0.000 0.512 50 G N 1.166 110.011 108.800 0.074 0.000 2.529 50 G HA2 0.360 4.320 3.960 0.000 0.000 0.277 50 G HA3 0.360 4.320 3.960 0.000 0.000 0.277 50 G C 0.216 175.145 174.900 0.050 0.000 1.383 50 G CA -0.456 44.687 45.100 0.071 0.000 1.050 50 G HN 0.524 nan 8.290 nan 0.000 0.526 51 E N -0.952 119.279 120.200 0.051 0.000 2.328 51 E HA 0.497 4.847 4.350 0.000 0.000 0.265 51 E C 0.571 177.192 176.600 0.034 0.000 1.057 51 E CA -0.017 56.415 56.400 0.053 0.000 0.916 51 E CB 0.041 nan 29.700 nan 0.000 0.993 51 E HN 1.158 nan 8.360 nan 0.000 0.446 52 A N 2.417 125.255 122.820 0.031 0.000 2.386 52 A HA 0.596 4.916 4.320 0.000 0.000 0.248 52 A C -0.032 177.527 177.584 -0.042 0.000 1.082 52 A CA -0.325 51.676 52.037 -0.059 0.000 0.789 52 A CB 0.588 19.494 19.000 -0.157 0.000 1.025 52 A HN 1.059 nan 8.150 nan 0.000 0.490 53 L N 1.378 122.509 121.223 -0.153 0.000 2.307 53 L HA 0.711 5.051 4.340 0.000 0.000 0.284 53 L C -1.444 175.294 176.870 -0.220 0.000 1.023 53 L CA -0.243 54.556 54.840 -0.069 0.000 0.810 53 L CB 0.815 42.848 42.059 -0.043 0.000 1.231 53 L HN 0.508 nan 8.230 nan 0.000 0.423 54 F N 5.936 125.888 119.950 0.005 0.000 2.402 54 F HA 0.550 5.078 4.527 0.000 0.000 0.355 54 F C -0.436 175.360 175.800 -0.006 0.000 1.123 54 F CA -0.359 57.642 58.000 0.003 0.000 1.021 54 F CB 1.264 40.263 39.000 -0.001 0.000 1.160 54 F HN 0.213 nan 8.300 nan 0.000 0.451 55 L N 4.166 125.455 121.223 0.109 0.000 2.349 55 L HA 0.534 4.874 4.340 0.000 0.000 0.278 55 L C -0.141 176.748 176.870 0.032 0.000 0.996 55 L CA -0.930 53.943 54.840 0.056 0.000 0.825 55 L CB 1.970 44.043 42.059 0.023 0.000 1.243 55 L HN 0.497 nan 8.230 nan 0.000 0.412 56 R N 2.038 122.526 120.500 -0.019 0.000 2.390 56 R HA 0.534 4.874 4.340 0.000 0.000 0.291 56 R C -1.329 174.850 176.300 -0.202 0.000 1.070 56 R CA 0.036 56.074 56.100 -0.104 0.000 1.014 56 R CB 0.722 30.951 30.300 -0.118 0.000 1.007 56 R HN 0.649 nan 8.270 nan 0.000 0.466 57 C N 4.298 123.335 119.300 -0.440 0.000 2.547 57 C HA 0.551 5.011 4.460 0.000 0.000 0.313 57 C C -1.205 173.275 174.990 -0.851 0.000 1.191 57 C CA -1.157 57.514 59.018 -0.579 0.000 1.474 57 C CB 1.612 29.011 27.740 -0.568 0.000 2.081 57 C HN 0.957 nan 8.230 nan 0.000 0.476 58 N N 2.409 120.810 118.700 -0.497 0.000 2.354 58 N HA 0.617 5.357 4.740 0.000 0.000 0.287 58 N C -1.367 173.967 175.510 -0.294 0.000 1.016 58 N CA -0.262 52.491 53.050 -0.495 0.000 0.871 58 N CB 2.442 40.633 38.487 -0.494 0.000 1.299 58 N HN 0.759 nan 8.380 nan 0.000 0.482 59 I N 0.728 121.149 120.570 -0.248 0.000 2.562 59 I HA 0.498 4.668 4.170 0.000 0.000 0.301 59 I C -0.804 175.252 176.117 -0.101 0.000 1.003 59 I CA -0.827 60.467 61.300 -0.009 0.000 1.127 59 I CB 2.033 40.111 38.000 0.130 0.000 1.304 59 I HN 0.464 nan 8.210 nan 0.000 0.446 60 W N 6.518 127.810 121.300 -0.014 0.000 2.655 60 W HA 0.473 5.133 4.660 0.000 0.000 0.358 60 W C 0.331 176.839 176.519 -0.017 0.000 1.100 60 W CA -0.206 57.124 57.345 -0.026 0.000 1.195 60 W CB 1.553 31.000 29.460 -0.023 0.000 1.403 60 W HN 0.612 nan 8.180 nan 0.000 0.589 61 R N 0.158 120.842 120.500 0.306 0.000 3.895 61 R HA -0.278 4.062 4.340 0.000 0.000 0.431 61 R C 1.077 177.432 176.300 0.092 0.000 0.241 61 R CA 1.564 57.773 56.100 0.181 0.000 1.369 61 R CB -1.334 29.064 30.300 0.162 0.000 1.017 61 R HN 0.460 nan 8.270 nan 0.000 0.556 62 E N 1.142 121.394 120.200 0.086 0.000 2.204 62 E HA 0.014 4.365 4.350 0.000 0.000 0.194 62 E C 1.947 178.576 176.600 0.047 0.000 0.989 62 E CA 1.480 57.917 56.400 0.061 0.000 0.824 62 E CB -0.287 29.448 29.700 0.058 0.000 0.756 62 E HN 0.556 nan 8.360 nan 0.000 0.477 63 A N 1.709 124.565 122.820 0.060 0.000 1.877 63 A HA -0.110 4.210 4.320 0.000 0.000 0.216 63 A C 2.461 180.067 177.584 0.037 0.000 1.186 63 A CA 2.098 54.167 52.037 0.053 0.000 0.620 63 A CB -0.659 18.387 19.000 0.078 0.000 0.822 63 A HN 0.277 nan 8.150 nan 0.000 0.443 64 A N -0.160 122.675 122.820 0.026 0.000 1.883 64 A HA -0.226 4.094 4.320 0.000 0.000 0.217 64 A C 1.919 179.480 177.584 -0.039 0.000 1.186 64 A CA 1.833 53.856 52.037 -0.023 0.000 0.624 64 A CB -0.682 18.245 19.000 -0.121 0.000 0.822 64 A HN 0.643 nan 8.150 nan 0.000 0.444 65 E N -0.102 120.078 120.200 -0.033 0.000 2.118 65 E HA -0.185 4.165 4.350 0.000 0.000 0.195 65 E C 1.776 178.375 176.600 -0.001 0.000 0.992 65 E CA 1.146 57.538 56.400 -0.013 0.000 0.804 65 E CB -0.219 29.500 29.700 0.031 0.000 0.741 65 E HN 0.571 nan 8.360 nan 0.000 0.458 66 N N 0.402 119.104 118.700 0.005 0.000 2.223 66 N HA -0.119 4.621 4.740 0.000 0.000 0.185 66 N C 1.930 177.428 175.510 -0.019 0.000 1.016 66 N CA 0.809 53.859 53.050 -0.000 0.000 0.863 66 N CB -0.099 38.392 38.487 0.006 0.000 0.983 66 N HN 0.031 nan 8.380 nan 0.000 0.429 67 V N 1.850 121.749 119.914 -0.025 0.000 2.244 67 V HA -0.178 3.943 4.120 0.000 0.000 0.244 67 V C 2.547 178.601 176.094 -0.065 0.000 1.042 67 V CA 1.803 64.066 62.300 -0.062 0.000 1.006 67 V CB -1.088 30.709 31.823 -0.043 0.000 0.641 67 V HN 0.255 nan 8.190 nan 0.000 0.446 68 A N -0.492 122.303 122.820 -0.042 0.000 1.958 68 A HA -0.333 3.987 4.320 0.000 0.000 0.221 68 A C 2.234 179.804 177.584 -0.024 0.000 1.178 68 A CA 2.408 54.425 52.037 -0.033 0.000 0.642 68 A CB -0.547 18.437 19.000 -0.026 0.000 0.816 68 A HN 0.672 nan 8.150 nan 0.000 0.453 69 E N -1.093 119.096 120.200 -0.018 0.000 2.478 69 E HA 0.034 4.384 4.350 0.000 0.000 0.194 69 E C 1.190 177.777 176.600 -0.021 0.000 1.045 69 E CA 0.741 57.134 56.400 -0.011 0.000 0.868 69 E CB 0.170 29.871 29.700 0.002 0.000 0.885 69 E HN 0.597 nan 8.360 nan 0.000 0.505 70 S N -0.405 115.273 115.700 -0.037 0.000 2.613 70 S HA 0.256 4.726 4.470 0.000 0.000 0.235 70 S C 0.389 174.952 174.600 -0.062 0.000 1.073 70 S CA -0.303 57.871 58.200 -0.044 0.000 0.899 70 S CB 0.641 63.815 63.200 -0.044 0.000 0.818 70 S HN 0.079 nan 8.310 nan 0.000 0.484 71 L N 2.558 123.728 121.223 -0.089 0.000 2.325 71 L HA 0.634 4.975 4.340 0.000 0.000 0.278 71 L C 0.133 176.943 176.870 -0.099 0.000 1.023 71 L CA -0.483 54.288 54.840 -0.115 0.000 0.811 71 L CB 1.871 43.812 42.059 -0.197 0.000 1.249 71 L HN 0.176 nan 8.230 nan 0.000 0.431 72 T N -1.725 112.779 114.554 -0.083 0.000 2.693 72 T HA 0.392 4.742 4.350 0.000 0.000 0.278 72 T C -0.213 174.455 174.700 -0.055 0.000 0.994 72 T CA -1.031 61.034 62.100 -0.059 0.000 1.033 72 T CB 1.305 70.150 68.868 -0.038 0.000 1.342 72 T HN 0.497 nan 8.240 nan 0.000 0.538 73 R N 0.067 120.548 120.500 -0.032 0.000 2.583 73 R HA 0.305 4.645 4.340 0.000 0.000 0.274 73 R C 1.451 177.737 176.300 -0.023 0.000 0.998 73 R CA 1.567 57.655 56.100 -0.020 0.000 1.081 73 R CB -0.665 29.630 30.300 -0.007 0.000 0.940 73 R HN 1.258 nan 8.270 nan 0.000 0.413 74 G N 2.147 110.936 108.800 -0.018 0.000 2.180 74 G HA2 -0.360 3.600 3.960 0.000 0.000 0.263 74 G HA3 -0.360 3.600 3.960 0.000 0.000 0.263 74 G C 0.161 175.042 174.900 -0.032 0.000 0.989 74 G CA 0.456 45.543 45.100 -0.022 0.000 0.692 74 G HN 0.935 nan 8.290 nan 0.000 0.526 75 A N -0.299 122.494 122.820 -0.044 0.000 2.440 75 A HA 0.647 4.967 4.320 0.000 0.000 0.251 75 A C 0.777 178.334 177.584 -0.045 0.000 1.089 75 A CA 0.393 52.401 52.037 -0.047 0.000 0.779 75 A CB 0.279 19.236 19.000 -0.072 0.000 1.022 75 A HN 0.691 nan 8.150 nan 0.000 0.492 76 R N 1.214 121.703 120.500 -0.019 0.000 2.308 76 R HA 0.493 4.833 4.340 0.000 0.000 0.305 76 R C -0.529 175.750 176.300 -0.035 0.000 1.053 76 R CA -0.041 56.053 56.100 -0.009 0.000 0.957 76 R CB 0.554 30.883 30.300 0.048 0.000 1.022 76 R HN 0.803 nan 8.270 nan 0.000 0.461 77 V N 1.947 121.833 119.914 -0.047 0.000 3.078 77 V HA 0.594 4.714 4.120 0.000 0.000 0.311 77 V C -0.495 175.576 176.094 -0.039 0.000 1.138 77 V CA -1.103 61.162 62.300 -0.058 0.000 1.007 77 V CB 2.107 33.867 31.823 -0.104 0.000 1.045 77 V HN 0.640 nan 8.190 nan 0.000 0.432 78 I N 1.969 122.519 120.570 -0.034 0.000 2.354 78 I HA 0.649 4.819 4.170 0.000 0.000 0.292 78 I C -0.897 175.220 176.117 -0.001 0.000 0.989 78 I CA -0.929 60.359 61.300 -0.020 0.000 1.188 78 I CB 1.872 39.858 38.000 -0.024 0.000 1.342 78 I HN 0.407 nan 8.210 nan 0.000 0.457 79 V N 4.700 124.624 119.914 0.016 0.000 2.483 79 V HA 0.285 4.405 4.120 0.000 0.000 0.297 79 V C -0.143 175.972 176.094 0.036 0.000 1.027 79 V CA -0.420 61.907 62.300 0.045 0.000 0.855 79 V CB 1.916 33.793 31.823 0.090 0.000 0.995 79 V HN 0.795 nan 8.190 nan 0.000 0.424 80 S N 3.392 119.114 115.700 0.036 0.000 2.437 80 S HA 0.897 5.367 4.470 0.000 0.000 0.305 80 S C 0.092 174.715 174.600 0.038 0.000 1.109 80 S CA 0.308 58.525 58.200 0.028 0.000 1.099 80 S CB 1.039 64.251 63.200 0.020 0.000 1.004 80 S HN 1.190 nan 8.310 nan 0.000 0.475 81 G N 3.519 112.339 108.800 0.032 0.000 2.619 81 G HA2 0.564 4.524 3.960 0.000 0.000 0.305 81 G HA3 0.564 4.524 3.960 0.000 0.000 0.305 81 G C -1.872 173.043 174.900 0.025 0.000 1.330 81 G CA -0.874 44.248 45.100 0.036 0.000 0.789 81 G HN 0.658 nan 8.290 nan 0.000 0.487 82 R N -0.266 120.249 120.500 0.026 0.000 2.534 82 R HA 0.504 4.844 4.340 0.000 0.000 0.301 82 R C -0.398 175.912 176.300 0.017 0.000 0.961 82 R CA -0.708 55.403 56.100 0.018 0.000 0.871 82 R CB 2.201 32.511 30.300 0.016 0.000 1.170 82 R HN 0.319 nan 8.270 nan 0.000 0.446 83 L N 3.029 124.258 121.223 0.011 0.000 2.410 83 L HA 0.256 4.596 4.340 0.000 0.000 0.273 83 L C 0.020 176.895 176.870 0.009 0.000 1.152 83 L CA 0.101 54.946 54.840 0.008 0.000 0.855 83 L CB 0.364 42.428 42.059 0.007 0.000 1.129 83 L HN 0.312 nan 8.230 nan 0.000 0.463 84 K N 2.500 122.905 120.400 0.008 0.000 2.443 84 K HA 0.303 4.623 4.320 0.000 0.000 0.252 84 K C -0.920 175.683 176.600 0.005 0.000 0.933 84 K CA -0.511 55.783 56.287 0.011 0.000 0.792 84 K CB 1.901 34.415 32.500 0.023 0.000 1.185 84 K HN 0.393 nan 8.250 nan 0.000 0.425 85 Q N 3.942 123.747 119.800 0.009 0.000 2.400 85 Q HA 0.304 4.644 4.340 0.000 0.000 0.255 85 Q C -0.450 175.559 176.000 0.015 0.000 1.008 85 Q CA -0.525 55.283 55.803 0.009 0.000 0.841 85 Q CB 0.648 29.395 28.738 0.015 0.000 1.220 85 Q HN 0.442 nan 8.270 nan 0.000 0.474 86 R N 1.042 121.545 120.500 0.006 0.000 2.668 86 R HA 0.443 4.783 4.340 0.000 0.000 0.268 86 R C -0.539 175.794 176.300 0.055 0.000 1.232 86 R CA -0.236 55.875 56.100 0.019 0.000 1.166 86 R CB 0.844 31.136 30.300 -0.014 0.000 1.179 86 R HN 0.478 nan 8.270 nan 0.000 0.606 87 S N 0.962 116.719 115.700 0.094 0.000 2.737 87 S HA 0.295 4.765 4.470 0.000 0.000 0.269 87 S C -1.329 173.419 174.600 0.246 0.000 1.150 87 S CA -0.779 57.517 58.200 0.159 0.000 1.077 87 S CB 0.664 63.922 63.200 0.098 0.000 1.075 87 S HN 0.443 nan 8.310 nan 0.000 0.476 88 F N 0.658 120.610 119.950 0.004 0.000 2.532 88 F HA 0.776 5.303 4.527 0.000 0.000 0.321 88 F C -0.400 175.401 175.800 0.001 0.000 1.089 88 F CA -1.595 56.407 58.000 0.003 0.000 0.926 88 F CB 0.750 39.750 39.000 0.000 0.000 1.168 88 F HN 0.336 nan 8.300 nan 0.000 0.459 89 E N 2.427 122.507 120.200 -0.201 0.000 2.175 89 E HA 0.308 4.658 4.350 0.000 0.000 0.278 89 E C 0.288 176.647 176.600 -0.402 0.000 0.969 89 E CA -0.709 55.510 56.400 -0.300 0.000 0.796 89 E CB 1.660 31.286 29.700 -0.123 0.000 1.104 89 E HN 0.890 nan 8.360 nan 0.000 0.395 90 T N 1.686 115.992 114.554 -0.412 0.000 3.360 90 T HA -0.182 4.168 4.350 0.000 0.000 0.458 90 T C 0.494 175.082 174.700 -0.188 0.000 1.044 90 T CA 0.181 62.091 62.100 -0.316 0.000 1.177 90 T CB 0.085 68.831 68.868 -0.204 0.000 1.218 90 T HN 0.760 nan 8.240 nan 0.000 0.496 96 R N -0.285 120.222 120.500 0.011 0.000 4.298 96 R HA 0.708 5.048 4.340 0.000 0.000 0.306 96 R C -0.018 176.447 176.300 0.276 0.000 0.944 96 R CA 0.697 56.860 56.100 0.105 0.000 1.258 96 R CB -0.728 nan 30.300 nan 0.000 1.313 96 R HN 2.485 nan 8.270 nan 0.000 0.502 97 T N 0.277 114.950 114.554 0.197 0.000 2.940 97 T HA 0.872 5.222 4.350 0.000 0.000 0.288 97 T C -0.291 174.478 174.700 0.114 0.000 1.033 97 T CA -0.632 61.566 62.100 0.163 0.000 1.033 97 T CB 1.675 70.596 68.868 0.089 0.000 1.079 97 T HN 1.223 nan 8.240 nan 0.000 0.496 98 V N 1.948 121.875 119.914 0.022 0.000 2.925 98 V HA 0.562 4.682 4.120 0.000 0.000 0.311 98 V C -0.853 175.216 176.094 -0.043 0.000 1.104 98 V CA -0.772 61.495 62.300 -0.054 0.000 0.954 98 V CB 1.971 33.664 31.823 -0.217 0.000 1.022 98 V HN 0.867 nan 8.190 nan 0.000 0.427 99 I N 3.990 124.540 120.570 -0.033 0.000 2.330 99 I HA 0.473 4.643 4.170 0.000 0.000 0.289 99 I C 0.100 176.198 176.117 -0.032 0.000 1.001 99 I CA -0.080 61.207 61.300 -0.021 0.000 1.193 99 I CB 1.058 39.056 38.000 -0.003 0.000 1.345 99 I HN 0.796 nan 8.210 nan 0.000 0.461 100 E N 5.660 125.838 120.200 -0.037 0.000 2.378 100 E HA 0.726 5.076 4.350 0.000 0.000 0.265 100 E C -1.375 175.204 176.600 -0.034 0.000 0.932 100 E CA -1.021 55.349 56.400 -0.050 0.000 0.795 100 E CB 2.371 32.022 29.700 -0.082 0.000 1.296 100 E HN 0.150 nan 8.360 nan 0.000 0.438 101 V N 0.600 120.484 119.914 -0.050 0.000 2.483 101 V HA 0.249 4.369 4.120 0.000 0.000 0.295 101 V C -0.308 175.770 176.094 -0.027 0.000 1.035 101 V CA -0.630 61.654 62.300 -0.027 0.000 0.896 101 V CB 1.407 33.220 31.823 -0.018 0.000 0.986 101 V HN 0.684 nan 8.190 nan 0.000 0.447 102 E N 3.134 123.350 120.200 0.026 0.000 2.073 102 E HA 0.400 4.750 4.350 0.000 0.000 0.269 102 E C -1.034 175.613 176.600 0.078 0.000 0.917 102 E CA -0.469 55.980 56.400 0.082 0.000 0.757 102 E CB 1.700 31.474 29.700 0.122 0.000 1.111 102 E HN 0.534 nan 8.360 nan 0.000 0.410 103 V N 4.643 124.606 119.914 0.082 0.000 2.655 103 V HA -0.024 4.096 4.120 0.000 0.000 0.300 103 V C 0.590 176.745 176.094 0.103 0.000 1.044 103 V CA 0.345 62.705 62.300 0.099 0.000 1.095 103 V CB 1.078 32.989 31.823 0.146 0.000 0.952 103 V HN 0.744 nan 8.190 nan 0.000 0.485 104 D N 1.206 121.652 120.400 0.077 0.000 2.455 104 D HA 0.194 4.834 4.640 0.000 0.000 0.228 104 D C 0.424 176.757 176.300 0.055 0.000 1.070 104 D CA 0.482 54.519 54.000 0.062 0.000 0.881 104 D CB 0.792 41.617 40.800 0.041 0.000 1.087 104 D HN 0.657 nan 8.370 nan 0.000 0.498 105 E N 0.189 120.422 120.200 0.054 0.000 2.354 105 E HA 0.433 4.783 4.350 0.000 0.000 0.283 105 E C -1.064 175.563 176.600 0.044 0.000 0.938 105 E CA -0.430 55.995 56.400 0.042 0.000 0.777 105 E CB 3.032 32.748 29.700 0.026 0.000 1.222 105 E HN -0.028 nan 8.360 nan 0.000 0.423 106 I N 0.356 120.945 120.570 0.032 0.000 2.775 106 I HA 0.705 4.875 4.170 0.000 0.000 0.295 106 I C -1.336 174.773 176.117 -0.014 0.000 1.287 106 I CA -0.316 60.994 61.300 0.017 0.000 1.029 106 I CB 2.035 40.056 38.000 0.035 0.000 1.282 106 I HN 0.618 nan 8.210 nan 0.000 0.426 107 G N 5.953 114.735 108.800 -0.030 0.000 2.704 107 G HA2 0.595 4.555 3.960 0.000 0.000 0.293 107 G HA3 0.595 4.555 3.960 0.000 0.000 0.293 107 G C -3.298 171.572 174.900 -0.051 0.000 1.421 107 G CA -1.026 44.050 45.100 -0.039 0.000 0.870 107 G HN 0.336 nan 8.290 nan 0.000 0.492 108 P HA 0.213 nan 4.420 nan 0.000 0.276 108 P C 0.152 177.428 177.300 -0.041 0.000 1.243 108 P CA 0.074 63.144 63.100 -0.050 0.000 0.768 108 P CB 1.606 33.278 31.700 -0.046 0.000 0.856 109 S N 3.588 119.265 115.700 -0.039 0.000 2.510 109 S HA 0.130 4.601 4.470 0.000 0.000 0.279 109 S C 1.021 175.593 174.600 -0.046 0.000 1.284 109 S CA -0.602 57.571 58.200 -0.045 0.000 1.059 109 S CB -0.460 62.710 63.200 -0.049 0.000 0.901 109 S HN 0.339 nan 8.310 nan 0.000 0.491 110 L N 4.844 126.033 121.223 -0.057 0.000 2.718 110 L HA 0.187 4.527 4.340 0.000 0.000 0.242 110 L C 2.085 178.897 176.870 -0.097 0.000 1.203 110 L CA -0.180 54.626 54.840 -0.057 0.000 1.011 110 L CB -0.551 41.478 42.059 -0.050 0.000 1.250 110 L HN 0.686 nan 8.230 nan 0.000 0.437 111 R N 0.776 121.189 120.500 -0.145 0.000 2.060 111 R HA -0.134 4.207 4.340 0.000 0.000 0.225 111 R C 0.610 176.690 176.300 -0.367 0.000 1.155 111 R CA 1.782 57.690 56.100 -0.321 0.000 0.930 111 R CB -0.115 29.922 30.300 -0.439 0.000 0.829 111 R HN 0.262 nan 8.270 nan 0.000 0.433 112 Y N -0.246 120.032 120.300 -0.037 0.000 2.781 112 Y HA 0.628 5.178 4.550 0.000 0.000 0.326 112 Y C -0.351 175.531 175.900 -0.030 0.000 1.019 112 Y CA -0.113 57.968 58.100 -0.032 0.000 1.372 112 Y CB 0.901 39.341 38.460 -0.034 0.000 1.260 112 Y HN 0.326 nan 8.280 nan 0.000 0.546 113 A N -0.473 122.385 122.820 0.064 0.000 2.522 113 A HA 0.584 4.904 4.320 0.000 0.000 0.294 113 A C -0.246 177.341 177.584 0.004 0.000 1.001 113 A CA -0.567 51.493 52.037 0.037 0.000 0.642 113 A CB 0.240 19.264 19.000 0.039 0.000 1.326 113 A HN 0.119 nan 8.150 nan 0.000 0.435 114 T N -1.057 113.498 114.554 0.001 0.000 2.892 114 T HA 1.002 5.352 4.350 0.000 0.000 0.280 114 T C 0.134 174.827 174.700 -0.010 0.000 1.004 114 T CA -0.147 61.948 62.100 -0.008 0.000 0.950 114 T CB 1.582 70.447 68.868 -0.006 0.000 1.309 114 T HN 2.547 nan 8.240 nan 0.000 0.592 115 A N -0.764 122.048 122.820 -0.013 0.000 2.583 115 A HA 0.714 5.034 4.320 0.000 0.000 0.298 115 A C -0.714 176.862 177.584 -0.013 0.000 1.055 115 A CA -0.677 51.351 52.037 -0.014 0.000 0.714 115 A CB 0.343 19.332 19.000 -0.019 0.000 1.277 115 A HN 1.334 nan 8.150 nan 0.000 0.406 116 K N 1.138 121.531 120.400 -0.012 0.000 2.292 116 K HA 0.652 4.972 4.320 0.000 0.000 0.270 116 K C -0.621 175.973 176.600 -0.010 0.000 1.062 116 K CA -0.348 55.933 56.287 -0.010 0.000 0.916 116 K CB 0.944 33.440 32.500 -0.008 0.000 1.166 116 K HN 1.423 nan 8.250 nan 0.000 0.458 117 V N 3.433 123.341 119.914 -0.010 0.000 2.383 117 V HA 0.277 4.397 4.120 0.000 0.000 0.275 117 V C -0.222 175.868 176.094 -0.006 0.000 1.036 117 V CA -1.271 61.024 62.300 -0.009 0.000 0.889 117 V CB 1.067 32.884 31.823 -0.010 0.000 0.985 117 V HN 0.846 nan 8.190 nan 0.000 0.459 118 N N 4.744 123.442 118.700 -0.004 0.000 2.457 118 N HA 0.278 5.018 4.740 0.000 0.000 0.250 118 N C -0.035 175.475 175.510 -0.000 0.000 0.982 118 N CA -0.383 52.666 53.050 -0.002 0.000 0.941 118 N CB 1.496 39.983 38.487 -0.000 0.000 1.120 118 N HN 0.592 nan 8.380 nan 0.000 0.505 119 K N 0.928 121.328 120.400 0.000 0.000 2.336 119 K HA 0.179 4.499 4.320 0.000 0.000 0.262 119 K C 0.677 177.279 176.600 0.004 0.000 0.992 119 K CA -0.095 56.193 56.287 0.002 0.000 0.927 119 K CB 0.820 33.321 32.500 0.002 0.000 0.956 119 K HN 0.534 nan 8.250 nan 0.000 0.495 120 A N 1.170 123.994 122.820 0.007 0.000 3.893 120 A HA 0.253 4.573 4.320 0.000 0.000 0.178 120 A C -0.220 177.370 177.584 0.008 0.000 1.767 120 A CA 0.566 52.608 52.037 0.009 0.000 1.675 120 A CB -0.000 19.007 19.000 0.013 0.000 1.358 120 A HN 0.677 nan 8.150 nan 0.000 0.477 121 S N -1.325 114.381 115.700 0.010 0.000 2.599 121 S HA 0.569 5.040 4.470 0.000 0.000 0.269 121 S C -0.420 174.186 174.600 0.009 0.000 1.135 121 S CA -0.011 58.195 58.200 0.009 0.000 1.027 121 S CB 1.087 64.293 63.200 0.008 0.000 1.129 121 S HN 1.144 nan 8.310 nan 0.000 0.458 122 R N 2.215 122.720 120.500 0.008 0.000 4.948 122 R HA 0.545 4.885 4.340 0.000 0.000 0.106 122 R C 0.247 176.550 176.300 0.006 0.000 1.250 122 R CA 0.274 56.379 56.100 0.008 0.000 0.850 122 R CB -0.591 29.714 30.300 0.009 0.000 1.132 122 R HN 0.701 nan 8.270 nan 0.000 0.391 123 S N 0.000 115.703 115.700 0.005 0.000 2.498 123 S HA 0.000 4.470 4.470 0.000 0.000 0.327 123 S CA 0.000 58.203 58.200 0.004 0.000 1.107 123 S CB 0.000 63.202 63.200 0.004 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517