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 1m8t_1_B DATA FIRST_RESID 1 DATA SEQUENCE HLVQFNGMIR cTIPGSIPWW DYSDYGcYcG SGGSGTPVDE LDRccQVHDN DATA SEQUENCE cYTQAQQLTE cXXXXXSPYS KRYSYDcSEG TLTcKADNDE cAAFVcDcDR DATA SEQUENCE VAAIcFAGAP YNKENINIDT TTRc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.388 175.328 0.101 0.000 0.993 1 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 1 H CB 0.000 29.712 29.762 -0.082 0.000 1.292 2 L N 3.378 125.010 121.223 0.682 0.000 2.103 2 L HA -0.246 4.094 4.340 0.000 0.000 0.215 2 L C 2.370 179.524 176.870 0.474 0.000 1.080 2 L CA 1.976 57.187 54.840 0.618 0.000 0.764 2 L CB -0.377 42.017 42.059 0.558 0.000 0.890 2 L HN 0.421 nan 8.230 nan 0.000 0.435 3 V N -1.033 119.058 119.914 0.295 0.000 2.626 3 V HA -0.264 3.856 4.120 0.000 0.000 0.252 3 V C 2.281 178.406 176.094 0.052 0.000 1.067 3 V CA 1.610 63.928 62.300 0.031 0.000 1.081 3 V CB -0.465 31.191 31.823 -0.279 0.000 0.686 3 V HN 0.544 nan 8.190 nan 0.000 0.468 4 Q N -1.317 118.507 119.800 0.041 0.000 2.269 4 Q HA -0.025 4.315 4.340 0.000 0.000 0.201 4 Q C 2.072 178.126 176.000 0.090 0.000 0.946 4 Q CA 1.106 56.907 55.803 -0.003 0.000 0.877 4 Q CB -0.080 28.456 28.738 -0.337 0.000 0.963 4 Q HN 0.710 nan 8.270 nan 0.000 0.472 5 F N 1.712 121.689 119.950 0.045 0.000 2.146 5 F HA -0.214 4.313 4.527 0.000 0.000 0.298 5 F C 2.037 177.844 175.800 0.010 0.000 1.096 5 F CA 1.132 59.152 58.000 0.033 0.000 1.275 5 F CB 0.133 39.203 39.000 0.116 0.000 1.008 5 F HN 0.093 nan 8.300 nan 0.000 0.480 6 N N 0.275 119.022 118.700 0.079 0.000 2.149 6 N HA -0.141 4.599 4.740 0.000 0.000 0.188 6 N C 1.921 177.440 175.510 0.014 0.000 1.019 6 N CA 1.558 54.618 53.050 0.017 0.000 0.857 6 N CB -0.607 37.994 38.487 0.190 0.000 0.997 6 N HN 0.305 nan 8.380 nan 0.000 0.426 7 G N -0.279 108.565 108.800 0.073 0.000 2.448 7 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 7 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 7 G C 1.450 176.409 174.900 0.098 0.000 1.135 7 G CA 0.373 45.549 45.100 0.126 0.000 0.784 7 G HN 0.273 nan 8.290 nan 0.000 0.543 8 M N -0.050 119.534 119.600 -0.027 0.000 2.123 8 M HA 0.128 4.608 4.480 0.000 0.000 0.263 8 M C 2.516 178.733 176.300 -0.138 0.000 1.069 8 M CA 1.087 56.340 55.300 -0.077 0.000 1.133 8 M CB -0.271 32.258 32.600 -0.118 0.000 1.356 8 M HN 0.171 nan 8.290 nan 0.000 0.415 9 I N -0.362 120.037 120.570 -0.285 0.000 2.361 9 I HA -0.265 3.905 4.170 0.000 0.000 0.251 9 I C 2.227 178.271 176.117 -0.122 0.000 1.133 9 I CA 1.118 62.232 61.300 -0.311 0.000 1.413 9 I CB -0.483 37.254 38.000 -0.439 0.000 1.073 9 I HN 0.277 nan 8.210 nan 0.000 0.424 10 R N -0.317 120.153 120.500 -0.051 0.000 2.280 10 R HA -0.086 4.254 4.340 0.000 0.000 0.207 10 R C 2.235 178.545 176.300 0.016 0.000 1.043 10 R CA 0.761 56.866 56.100 0.007 0.000 1.006 10 R CB -0.352 29.976 30.300 0.045 0.000 0.885 10 R HN 0.475 nan 8.270 nan 0.000 0.467 11 c N 0.349 118.958 118.600 0.015 0.000 2.519 11 c HA 0.006 4.576 4.570 0.000 0.000 0.281 11 c C 2.685 176.777 174.090 0.004 0.000 1.331 11 c CA 1.223 57.572 56.329 0.032 0.000 1.725 11 c CB -0.475 42.081 42.510 0.077 0.000 2.079 11 c HN 0.553 nan 8.230 nan 0.000 0.496 12 T N -1.429 113.109 114.554 -0.028 0.000 3.100 12 T HA 0.307 4.657 4.350 0.000 0.000 0.253 12 T C 0.492 175.174 174.700 -0.030 0.000 1.118 12 T CA 0.531 62.609 62.100 -0.036 0.000 1.058 12 T CB -0.397 68.429 68.868 -0.071 0.000 0.953 12 T HN 0.547 nan 8.240 nan 0.000 0.515 13 I N 1.054 121.610 120.570 -0.024 0.000 2.700 13 I HA 0.257 4.427 4.170 0.000 0.000 0.272 13 I C -2.427 173.689 176.117 -0.001 0.000 1.293 13 I CA -2.035 59.259 61.300 -0.010 0.000 0.989 13 I CB 2.209 40.210 38.000 0.003 0.000 1.301 13 I HN -0.214 nan 8.210 nan 0.000 0.525 14 P HA -0.123 nan 4.420 nan 0.000 0.218 14 P C 1.463 178.768 177.300 0.008 0.000 1.148 14 P CA 1.231 64.337 63.100 0.009 0.000 0.822 14 P CB 0.269 31.975 31.700 0.009 0.000 0.784 15 G N -1.023 107.777 108.800 -0.001 0.000 3.314 15 G HA2 0.073 4.033 3.960 0.000 0.000 0.238 15 G HA3 0.073 4.033 3.960 0.000 0.000 0.238 15 G C 0.273 175.159 174.900 -0.023 0.000 1.184 15 G CA 0.062 45.157 45.100 -0.008 0.000 0.806 15 G HN 0.354 nan 8.290 nan 0.000 0.536 16 S N 0.033 115.723 115.700 -0.016 0.000 2.586 16 S HA 0.543 5.013 4.470 0.000 0.000 0.274 16 S C 0.026 174.604 174.600 -0.037 0.000 1.281 16 S CA -0.649 57.532 58.200 -0.032 0.000 1.035 16 S CB 0.783 64.008 63.200 0.042 0.000 0.962 16 S HN 0.126 nan 8.310 nan 0.000 0.512 17 I N 5.634 126.133 120.570 -0.117 0.000 2.620 17 I HA 0.287 4.457 4.170 0.000 0.000 0.280 17 I C -2.006 173.925 176.117 -0.309 0.000 1.143 17 I CA -2.099 59.066 61.300 -0.226 0.000 1.163 17 I CB 1.420 39.228 38.000 -0.321 0.000 1.461 17 I HN 0.484 nan 8.210 nan 0.000 0.530 18 P HA -0.202 nan 4.420 nan 0.000 0.215 18 P C 1.638 178.996 177.300 0.098 0.000 1.157 18 P CA 1.591 64.764 63.100 0.123 0.000 0.874 18 P CB -0.093 31.681 31.700 0.123 0.000 0.790 19 W N -1.383 120.024 121.300 0.179 0.000 2.387 19 W HA -0.109 4.551 4.660 0.000 0.000 0.272 19 W C 1.721 178.392 176.519 0.253 0.000 1.224 19 W CA 0.501 57.967 57.345 0.202 0.000 1.210 19 W CB -1.619 27.951 29.460 0.184 0.000 1.125 19 W HN 0.176 nan 8.180 nan 0.000 0.572 20 W N 2.322 123.245 121.300 -0.629 0.000 2.846 20 W HA -0.068 4.592 4.660 0.000 0.000 0.273 20 W C 1.651 177.982 176.519 -0.314 0.000 1.081 20 W CA 0.956 57.957 57.345 -0.573 0.000 1.692 20 W CB -0.500 28.252 29.460 -1.179 0.000 1.106 20 W HN -0.275 nan 8.180 nan 0.000 0.577 21 D N 0.749 120.856 120.400 -0.489 0.000 2.106 21 D HA -0.209 4.431 4.640 0.000 0.000 0.191 21 D C 0.606 176.542 176.300 -0.607 0.000 0.997 21 D CA 1.777 55.382 54.000 -0.659 0.000 0.834 21 D CB -0.746 39.541 40.800 -0.855 0.000 0.956 21 D HN 0.224 nan 8.370 nan 0.000 0.448 22 Y N 0.074 120.282 120.300 -0.155 0.000 2.839 22 Y HA 0.244 4.794 4.550 0.000 0.000 0.361 22 Y C 1.256 177.166 175.900 0.017 0.000 1.008 22 Y CA -0.416 57.629 58.100 -0.093 0.000 1.534 22 Y CB 0.087 38.484 38.460 -0.105 0.000 1.395 22 Y HN -0.094 nan 8.280 nan 0.000 0.534 23 S N -2.428 113.313 115.700 0.069 0.000 2.554 23 S HA 0.144 4.614 4.470 0.000 0.000 0.227 23 S C 0.251 174.889 174.600 0.063 0.000 1.050 23 S CA -0.053 58.219 58.200 0.120 0.000 0.927 23 S CB 0.591 63.883 63.200 0.152 0.000 0.859 23 S HN 0.244 nan 8.310 nan 0.000 0.494 24 D N 0.366 120.754 120.400 -0.019 0.000 2.846 24 D HA 0.318 4.958 4.640 0.000 0.000 0.279 24 D C -1.978 174.309 176.300 -0.022 0.000 1.222 24 D CA -0.323 53.654 54.000 -0.038 0.000 0.769 24 D CB 0.398 41.122 40.800 -0.126 0.000 1.299 24 D HN 0.319 nan 8.370 nan 0.000 0.537 25 Y N 1.152 121.403 120.300 -0.082 0.000 2.361 25 Y HA 0.512 5.062 4.550 0.000 0.000 0.337 25 Y C 0.848 176.715 175.900 -0.056 0.000 0.965 25 Y CA 0.567 58.607 58.100 -0.099 0.000 1.091 25 Y CB 1.359 39.768 38.460 -0.084 0.000 1.182 25 Y HN 0.402 nan 8.280 nan 0.000 0.450 26 G N 2.775 111.390 108.800 -0.309 0.000 2.564 26 G HA2 -0.328 3.632 3.960 0.000 0.000 0.273 26 G HA3 -0.328 3.632 3.960 0.000 0.000 0.273 26 G C 0.635 175.504 174.900 -0.052 0.000 1.242 26 G CA 0.071 45.084 45.100 -0.145 0.000 0.951 26 G HN 0.860 nan 8.290 nan 0.000 0.564 27 c N -0.634 117.967 118.600 0.003 0.000 2.697 27 c HA 0.528 5.098 4.570 0.000 0.000 0.267 27 c C 1.691 175.548 174.090 -0.388 0.000 1.278 27 c CA 1.200 57.435 56.329 -0.157 0.000 1.708 27 c CB -1.384 41.035 42.510 -0.153 0.000 1.860 27 c HN 0.490 nan 8.230 nan 0.000 0.589 28 Y N -2.092 118.256 120.300 0.080 0.000 2.965 28 Y HA 0.198 4.748 4.550 0.000 0.000 0.242 28 Y C 1.672 177.652 175.900 0.133 0.000 1.078 28 Y CA -0.354 57.809 58.100 0.105 0.000 1.288 28 Y CB -0.579 37.948 38.460 0.111 0.000 1.459 28 Y HN -0.071 nan 8.280 nan 0.000 0.438 29 c N 3.285 122.072 118.600 0.312 0.000 2.262 29 c HA 0.326 4.896 4.570 0.000 0.000 0.410 29 c C 1.422 175.638 174.090 0.209 0.000 1.495 29 c CA 1.260 57.737 56.329 0.247 0.000 1.410 29 c CB -2.103 40.537 42.510 0.216 0.000 2.542 29 c HN 0.914 nan 8.230 nan 0.000 0.624 30 G N 3.201 112.138 108.800 0.228 0.000 2.603 30 G HA2 -0.221 3.739 3.960 0.000 0.000 0.245 30 G HA3 -0.221 3.739 3.960 0.000 0.000 0.245 30 G C 0.217 175.214 174.900 0.161 0.000 1.195 30 G CA 0.036 45.256 45.100 0.199 0.000 0.953 30 G HN 1.159 nan 8.290 nan 0.000 0.566 31 S N 1.864 117.631 115.700 0.112 0.000 2.670 31 S HA 0.527 4.997 4.470 0.000 0.000 0.308 31 S C 1.006 175.627 174.600 0.036 0.000 1.232 31 S CA 1.720 59.964 58.200 0.074 0.000 1.126 31 S CB -0.928 62.300 63.200 0.047 0.000 0.897 31 S HN 2.629 nan 8.310 nan 0.000 0.508 32 G N 3.150 111.972 108.800 0.038 0.000 2.712 32 G HA2 0.315 4.275 3.960 0.000 0.000 0.683 32 G HA3 0.315 4.275 3.960 0.000 0.000 0.683 32 G C -0.058 174.818 174.900 -0.039 0.000 1.320 32 G CA -0.352 44.739 45.100 -0.015 0.000 0.847 32 G HN 1.734 nan 8.290 nan 0.000 0.553 33 G N -0.744 107.979 108.800 -0.128 0.000 3.148 33 G HA2 0.820 4.780 3.960 0.000 0.000 0.300 33 G HA3 0.820 4.780 3.960 0.000 0.000 0.300 33 G C -0.409 174.350 174.900 -0.234 0.000 2.403 33 G CA 1.104 46.085 45.100 -0.198 0.000 0.763 33 G HN 2.316 nan 8.290 nan 0.000 0.371 34 S N 0.181 115.556 115.700 -0.542 0.000 2.547 34 S HA 0.947 5.417 4.470 0.000 0.000 0.270 34 S C 0.347 174.814 174.600 -0.220 0.000 1.150 34 S CA 0.202 58.265 58.200 -0.229 0.000 0.850 34 S CB 1.795 64.921 63.200 -0.123 0.000 1.118 34 S HN 2.462 nan 8.310 nan 0.000 0.461 35 G N 1.096 109.899 108.800 0.005 0.000 2.681 35 G HA2 0.204 4.164 3.960 0.000 0.000 0.220 35 G HA3 0.204 4.164 3.960 0.000 0.000 0.220 35 G C -0.115 174.913 174.900 0.214 0.000 1.353 35 G CA 0.074 45.212 45.100 0.062 0.000 0.872 35 G HN 2.300 nan 8.290 nan 0.000 0.557 36 T N -0.333 114.319 114.554 0.163 0.000 2.829 36 T HA 0.683 5.033 4.350 0.000 0.000 0.282 36 T C -2.311 172.516 174.700 0.211 0.000 0.990 36 T CA -1.113 61.094 62.100 0.179 0.000 1.028 36 T CB 1.864 70.786 68.868 0.090 0.000 0.951 36 T HN 0.507 nan 8.240 nan 0.000 0.460 37 P HA 0.107 nan 4.420 nan 0.000 0.266 37 P C 0.755 178.125 177.300 0.117 0.000 1.195 37 P CA -0.357 62.868 63.100 0.208 0.000 0.768 37 P CB 0.583 32.352 31.700 0.115 0.000 0.838 38 V N 1.496 121.469 119.914 0.099 0.000 3.461 38 V HA -0.007 4.113 4.120 0.000 0.000 0.267 38 V C 0.658 176.779 176.094 0.045 0.000 1.186 38 V CA 1.539 63.864 62.300 0.041 0.000 1.154 38 V CB -1.159 30.653 31.823 -0.019 0.000 0.802 38 V HN 0.782 nan 8.190 nan 0.000 0.474 39 D N -3.668 116.781 120.400 0.081 0.000 2.879 39 D HA 0.059 4.699 4.640 0.000 0.000 0.346 39 D C 0.634 176.978 176.300 0.074 0.000 1.390 39 D CA -0.565 53.480 54.000 0.075 0.000 0.838 39 D CB 0.412 41.266 40.800 0.090 0.000 1.416 39 D HN -0.287 nan 8.370 nan 0.000 0.493 40 E N -0.416 119.818 120.200 0.056 0.000 2.051 40 E HA -0.073 4.277 4.350 0.000 0.000 0.192 40 E C 1.831 178.448 176.600 0.028 0.000 0.991 40 E CA 0.897 57.320 56.400 0.039 0.000 0.799 40 E CB -0.365 29.353 29.700 0.031 0.000 0.748 40 E HN 0.438 nan 8.360 nan 0.000 0.449 41 L N 1.718 122.942 121.223 0.001 0.000 2.131 41 L HA -0.168 4.172 4.340 0.000 0.000 0.210 41 L C 1.814 178.639 176.870 -0.075 0.000 1.092 41 L CA 1.877 56.640 54.840 -0.128 0.000 0.759 41 L CB -0.533 41.320 42.059 -0.343 0.000 0.903 41 L HN -0.034 nan 8.230 nan 0.000 0.435 42 D N -0.123 120.336 120.400 0.097 0.000 2.117 42 D HA -0.202 4.438 4.640 0.000 0.000 0.197 42 D C 2.233 178.600 176.300 0.111 0.000 0.987 42 D CA 1.493 55.605 54.000 0.187 0.000 0.829 42 D CB 0.010 40.954 40.800 0.241 0.000 0.961 42 D HN 0.526 nan 8.370 nan 0.000 0.460 43 R N -0.257 120.270 120.500 0.045 0.000 2.189 43 R HA 0.031 4.371 4.340 0.000 0.000 0.218 43 R C 2.577 178.869 176.300 -0.012 0.000 1.074 43 R CA 0.732 56.808 56.100 -0.039 0.000 0.991 43 R CB -0.986 29.295 30.300 -0.031 0.000 0.883 43 R HN 0.174 nan 8.270 nan 0.000 0.457 44 c N 0.944 119.581 118.600 0.062 0.000 2.413 44 c HA -0.117 4.453 4.570 0.000 0.000 0.276 44 c C 2.941 177.173 174.090 0.238 0.000 1.248 44 c CA 0.553 56.979 56.329 0.161 0.000 1.742 44 c CB -0.784 41.900 42.510 0.289 0.000 2.017 44 c HN 0.659 nan 8.230 nan 0.000 0.481 45 c N -0.488 118.244 118.600 0.221 0.000 2.467 45 c HA -0.089 4.481 4.570 0.000 0.000 0.279 45 c C 2.702 176.884 174.090 0.153 0.000 1.347 45 c CA 0.769 57.261 56.329 0.273 0.000 1.748 45 c CB -1.503 41.163 42.510 0.260 0.000 1.977 45 c HN 0.697 nan 8.230 nan 0.000 0.501 46 Q N 1.120 120.847 119.800 -0.121 0.000 2.020 46 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 46 Q C 2.194 178.040 176.000 -0.258 0.000 0.982 46 Q CA 2.243 57.672 55.803 -0.624 0.000 0.838 46 Q CB -0.091 28.102 28.738 -0.909 0.000 0.899 46 Q HN 0.496 nan 8.270 nan 0.000 0.423 47 V N 1.406 121.244 119.914 -0.127 0.000 2.233 47 V HA -0.332 3.788 4.120 0.000 0.000 0.247 47 V C 2.578 178.653 176.094 -0.032 0.000 1.050 47 V CA 2.326 64.588 62.300 -0.063 0.000 1.010 47 V CB -1.279 30.527 31.823 -0.030 0.000 0.637 47 V HN 0.625 nan 8.190 nan 0.000 0.444 48 H N 0.483 119.500 119.070 -0.089 0.000 2.357 48 H HA -0.259 4.297 4.556 0.000 0.000 0.296 48 H C 2.023 177.253 175.328 -0.164 0.000 1.108 48 H CA 2.452 58.406 56.048 -0.158 0.000 1.273 48 H CB -0.190 29.481 29.762 -0.152 0.000 1.367 48 H HN 0.441 nan 8.280 nan 0.000 0.498 49 D N -0.076 120.255 120.400 -0.114 0.000 2.178 49 D HA -0.103 4.537 4.640 0.000 0.000 0.202 49 D C 1.881 178.171 176.300 -0.017 0.000 0.974 49 D CA 1.077 55.032 54.000 -0.074 0.000 0.841 49 D CB -0.430 40.467 40.800 0.161 0.000 0.953 49 D HN 0.622 nan 8.370 nan 0.000 0.478 50 N N -0.745 117.943 118.700 -0.019 0.000 2.409 50 N HA -0.063 4.677 4.740 0.000 0.000 0.179 50 N C 1.594 177.129 175.510 0.041 0.000 1.032 50 N CA 0.156 53.218 53.050 0.020 0.000 0.898 50 N CB 0.102 38.590 38.487 0.001 0.000 0.971 50 N HN 0.137 nan 8.380 nan 0.000 0.441 51 c N 0.076 118.671 118.600 -0.009 0.000 2.518 51 c HA -0.022 4.548 4.570 0.000 0.000 0.279 51 c C 2.231 176.408 174.090 0.145 0.000 1.279 51 c CA 0.378 56.728 56.329 0.035 0.000 1.703 51 c CB -1.143 41.274 42.510 -0.156 0.000 2.072 51 c HN 0.412 nan 8.230 nan 0.000 0.487 52 Y N 1.472 121.620 120.300 -0.254 0.000 2.241 52 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 52 Y C 2.795 178.648 175.900 -0.078 0.000 1.166 52 Y CA 2.179 60.116 58.100 -0.272 0.000 1.203 52 Y CB -1.056 37.120 38.460 -0.473 0.000 0.977 52 Y HN 0.370 nan 8.280 nan 0.000 0.529 53 T N -0.828 113.807 114.554 0.136 0.000 2.770 53 T HA -0.151 4.199 4.350 0.000 0.000 0.263 53 T C 1.886 176.627 174.700 0.069 0.000 1.039 53 T CA 1.193 63.359 62.100 0.109 0.000 1.142 53 T CB -0.083 68.845 68.868 0.100 0.000 0.868 53 T HN 0.251 nan 8.240 nan 0.000 0.435 54 Q N 0.515 120.370 119.800 0.091 0.000 2.224 54 Q HA 0.089 4.429 4.340 0.000 0.000 0.203 54 Q C 2.540 178.477 176.000 -0.106 0.000 0.970 54 Q CA 1.088 56.908 55.803 0.027 0.000 0.865 54 Q CB -0.382 28.422 28.738 0.110 0.000 0.922 54 Q HN 0.541 nan 8.270 nan 0.000 0.445 55 A N 0.680 123.536 122.820 0.059 0.000 2.015 55 A HA -0.162 4.158 4.320 0.000 0.000 0.219 55 A C 1.801 179.320 177.584 -0.109 0.000 1.163 55 A CA 0.912 52.918 52.037 -0.052 0.000 0.646 55 A CB -0.228 18.901 19.000 0.215 0.000 0.806 55 A HN 0.371 nan 8.150 nan 0.000 0.448 56 Q N -1.162 118.605 119.800 -0.055 0.000 2.482 56 Q HA -0.048 4.292 4.340 0.000 0.000 0.209 56 Q C 1.546 177.514 176.000 -0.054 0.000 0.961 56 Q CA 0.657 56.440 55.803 -0.033 0.000 0.945 56 Q CB 0.042 28.796 28.738 0.026 0.000 1.012 56 Q HN 0.643 nan 8.270 nan 0.000 0.515 57 Q N -0.027 119.714 119.800 -0.098 0.000 2.398 57 Q HA 0.122 4.462 4.340 0.000 0.000 0.204 57 Q C 0.071 175.990 176.000 -0.135 0.000 0.932 57 Q CA 0.278 56.018 55.803 -0.106 0.000 0.916 57 Q CB 0.519 29.185 28.738 -0.121 0.000 1.024 57 Q HN 0.278 nan 8.270 nan 0.000 0.504 58 L N 0.470 121.588 121.223 -0.175 0.000 2.456 58 L HA 0.263 4.603 4.340 0.000 0.000 0.257 58 L C 0.417 177.230 176.870 -0.095 0.000 1.162 58 L CA -0.651 54.090 54.840 -0.163 0.000 0.808 58 L CB 0.581 42.514 42.059 -0.211 0.000 1.136 58 L HN 0.066 nan 8.230 nan 0.000 0.466 59 T N -1.557 112.952 114.554 -0.075 0.000 2.751 59 T HA 0.145 4.495 4.350 0.000 0.000 0.290 59 T C 0.178 174.855 174.700 -0.037 0.000 0.919 59 T CA -0.501 61.570 62.100 -0.048 0.000 1.136 59 T CB 0.463 69.308 68.868 -0.038 0.000 0.875 59 T HN 0.612 nan 8.240 nan 0.000 0.532 60 E N 0.356 120.538 120.200 -0.029 0.000 2.369 60 E HA -0.166 4.184 4.350 0.000 0.000 0.165 60 E C -0.370 176.217 176.600 -0.021 0.000 1.622 60 E CA 0.447 56.835 56.400 -0.019 0.000 0.660 60 E CB -1.488 28.205 29.700 -0.012 0.000 1.085 60 E HN 0.889 nan 8.360 nan 0.000 0.346 68 P HA -0.195 nan 4.420 nan 0.000 0.217 68 P C 0.924 177.715 177.300 -0.848 0.000 1.148 68 P CA 1.437 63.990 63.100 -0.911 0.000 0.834 68 P CB -0.211 30.418 31.700 -1.786 0.000 0.783 69 Y N 0.435 120.492 120.300 -0.406 0.000 2.114 69 Y HA -0.060 4.490 4.550 0.000 0.000 0.284 69 Y C 2.814 178.459 175.900 -0.426 0.000 1.143 69 Y CA 1.637 59.600 58.100 -0.227 0.000 1.135 69 Y CB -1.312 37.095 38.460 -0.088 0.000 0.980 69 Y HN -0.042 nan 8.280 nan 0.000 0.499 70 S N -1.314 114.256 115.700 -0.216 0.000 2.511 70 S HA 0.066 4.536 4.470 0.000 0.000 0.214 70 S C 0.626 175.144 174.600 -0.136 0.000 0.997 70 S CA -0.337 57.635 58.200 -0.380 0.000 0.908 70 S CB -0.002 63.111 63.200 -0.144 0.000 0.803 70 S HN 0.011 nan 8.310 nan 0.000 0.504 71 K N 3.769 124.125 120.400 -0.075 0.000 2.351 71 K HA 0.071 4.391 4.320 0.000 0.000 0.287 71 K C -0.139 176.499 176.600 0.064 0.000 1.068 71 K CA 0.153 56.446 56.287 0.011 0.000 0.998 71 K CB 0.008 32.511 32.500 0.006 0.000 0.968 71 K HN 0.182 nan 8.250 nan 0.000 0.464 72 R N 3.592 124.134 120.500 0.070 0.000 2.594 72 R HA 0.188 4.528 4.340 0.000 0.000 0.272 72 R C -0.326 176.005 176.300 0.051 0.000 1.074 72 R CA -0.357 55.746 56.100 0.005 0.000 1.105 72 R CB 0.324 30.639 30.300 0.025 0.000 1.008 72 R HN 0.623 nan 8.270 nan 0.000 0.472 73 Y N -2.417 117.958 120.300 0.125 0.000 2.644 73 Y HA 0.516 5.066 4.550 0.000 0.000 0.338 73 Y C -0.723 175.282 175.900 0.175 0.000 1.119 73 Y CA -1.535 56.635 58.100 0.117 0.000 1.060 73 Y CB 1.252 39.765 38.460 0.089 0.000 1.294 73 Y HN 0.413 nan 8.280 nan 0.000 0.472 74 S N 1.477 117.446 115.700 0.448 0.000 2.437 74 S HA 0.734 5.204 4.470 0.000 0.000 0.305 74 S C -1.412 173.454 174.600 0.444 0.000 1.109 74 S CA -0.364 58.035 58.200 0.332 0.000 1.099 74 S CB -0.166 63.129 63.200 0.159 0.000 1.004 74 S HN 0.800 nan 8.310 nan 0.000 0.475 75 Y N 1.604 122.038 120.300 0.223 0.000 2.689 75 Y HA 0.835 5.385 4.550 0.000 0.000 0.333 75 Y C -1.213 174.748 175.900 0.101 0.000 1.190 75 Y CA -1.350 56.846 58.100 0.160 0.000 1.063 75 Y CB 0.667 39.267 38.460 0.233 0.000 1.294 75 Y HN 0.514 nan 8.280 nan 0.000 0.466 76 D N -0.371 119.986 120.400 -0.072 0.000 2.552 76 D HA 0.602 5.242 4.640 0.000 0.000 0.239 76 D C -1.937 174.351 176.300 -0.019 0.000 1.139 76 D CA -0.270 53.618 54.000 -0.186 0.000 0.914 76 D CB 2.375 43.131 40.800 -0.074 0.000 1.461 76 D HN 1.004 nan 8.370 nan 0.000 0.462 77 c N 1.790 120.360 118.600 -0.050 0.000 2.716 77 c HA 0.728 5.298 4.570 0.000 0.000 0.366 77 c C -1.238 172.855 174.090 0.004 0.000 1.073 77 c CA -0.371 55.979 56.329 0.035 0.000 1.260 77 c CB 0.326 42.898 42.510 0.103 0.000 1.755 77 c HN 0.519 nan 8.230 nan 0.000 0.475 78 S N 4.343 120.050 115.700 0.012 0.000 2.399 78 S HA 0.459 4.929 4.470 0.000 0.000 0.198 78 S C -0.879 173.726 174.600 0.008 0.000 1.294 78 S CA -0.361 57.841 58.200 0.003 0.000 1.237 78 S CB -0.225 62.974 63.200 -0.002 0.000 1.286 78 S HN 0.913 nan 8.310 nan 0.000 0.404 79 E N 0.649 120.857 120.200 0.013 0.000 5.777 79 E HA -0.161 4.189 4.350 0.000 0.000 0.177 79 E C 0.909 177.516 176.600 0.011 0.000 1.390 79 E CA 0.355 56.762 56.400 0.012 0.000 1.310 79 E CB -1.489 28.215 29.700 0.007 0.000 0.995 79 E HN 1.066 nan 8.360 nan 0.000 0.328 80 G N 2.245 111.053 108.800 0.014 0.000 2.412 80 G HA2 -0.394 3.566 3.960 0.000 0.000 0.252 80 G HA3 -0.394 3.566 3.960 0.000 0.000 0.252 80 G C 0.504 175.410 174.900 0.011 0.000 1.038 80 G CA 1.002 46.107 45.100 0.009 0.000 0.628 80 G HN 0.505 nan 8.290 nan 0.000 0.531 81 T N 1.926 116.489 114.554 0.016 0.000 2.811 81 T HA 0.589 4.939 4.350 0.000 0.000 0.309 81 T C 0.206 174.925 174.700 0.033 0.000 1.005 81 T CA -0.286 61.824 62.100 0.017 0.000 0.955 81 T CB 1.037 69.910 68.868 0.010 0.000 0.970 81 T HN 0.326 nan 8.240 nan 0.000 0.496 82 L N 3.478 124.725 121.223 0.041 0.000 2.292 82 L HA 0.604 4.944 4.340 0.000 0.000 0.284 82 L C 0.457 177.363 176.870 0.061 0.000 1.065 82 L CA -0.254 54.633 54.840 0.078 0.000 0.806 82 L CB 1.388 43.485 42.059 0.063 0.000 1.175 82 L HN 0.525 nan 8.230 nan 0.000 0.431 83 T N 3.408 118.019 114.554 0.095 0.000 3.071 83 T HA 0.335 4.685 4.350 0.000 0.000 0.311 83 T C -0.694 174.065 174.700 0.097 0.000 1.042 83 T CA -0.474 61.663 62.100 0.062 0.000 1.028 83 T CB 0.606 69.496 68.868 0.036 0.000 1.068 83 T HN 0.576 nan 8.240 nan 0.000 0.451 84 c N 5.013 123.643 118.600 0.050 0.000 2.539 84 c HA 0.560 5.130 4.570 0.000 0.000 0.392 84 c C 0.700 174.819 174.090 0.047 0.000 1.269 84 c CA -0.597 55.761 56.329 0.049 0.000 2.250 84 c CB 0.019 42.488 42.510 -0.068 0.000 2.584 84 c HN 0.886 nan 8.230 nan 0.000 0.589 85 K N 1.400 121.844 120.400 0.074 0.000 2.106 85 K HA 0.499 4.819 4.320 0.000 0.000 0.246 85 K C 0.658 177.283 176.600 0.041 0.000 0.987 85 K CA -0.363 55.957 56.287 0.054 0.000 0.904 85 K CB 0.684 33.222 32.500 0.063 0.000 1.071 85 K HN 0.692 nan 8.250 nan 0.000 0.453 86 A N 1.034 123.873 122.820 0.031 0.000 2.235 86 A HA -0.046 4.274 4.320 0.000 0.000 0.208 86 A C 0.259 177.860 177.584 0.028 0.000 1.172 86 A CA 1.139 53.191 52.037 0.025 0.000 0.786 86 A CB -0.314 18.697 19.000 0.018 0.000 0.804 86 A HN 0.710 nan 8.150 nan 0.000 0.479 87 D N -0.927 119.495 120.400 0.037 0.000 2.433 87 D HA 0.091 4.731 4.640 0.000 0.000 0.211 87 D C -0.096 176.230 176.300 0.044 0.000 1.114 87 D CA -0.167 53.854 54.000 0.035 0.000 0.837 87 D CB -0.117 40.702 40.800 0.032 0.000 0.984 87 D HN 0.415 nan 8.370 nan 0.000 0.505 88 N N 2.621 121.354 118.700 0.054 0.000 2.411 88 N HA -0.012 4.728 4.740 0.000 0.000 0.265 88 N C 0.098 175.639 175.510 0.052 0.000 1.266 88 N CA -0.008 53.083 53.050 0.068 0.000 0.889 88 N CB 0.680 39.211 38.487 0.073 0.000 1.069 88 N HN 0.147 nan 8.380 nan 0.000 0.476 89 D N 2.229 122.661 120.400 0.053 0.000 2.223 89 D HA -0.070 4.570 4.640 0.000 0.000 0.250 89 D C 0.831 177.156 176.300 0.041 0.000 1.287 89 D CA -0.064 53.960 54.000 0.039 0.000 0.977 89 D CB 0.467 41.288 40.800 0.035 0.000 1.177 89 D HN 0.403 nan 8.370 nan 0.000 0.536 90 E N -0.638 119.580 120.200 0.029 0.000 2.152 90 E HA -0.083 4.267 4.350 0.000 0.000 0.192 90 E C 1.915 178.547 176.600 0.053 0.000 0.983 90 E CA 0.411 56.830 56.400 0.031 0.000 0.818 90 E CB -0.696 29.001 29.700 -0.005 0.000 0.758 90 E HN 0.536 nan 8.360 nan 0.000 0.467 91 c N 0.317 118.940 118.600 0.038 0.000 2.485 91 c HA 0.253 4.823 4.570 0.000 0.000 0.278 91 c C 2.655 176.795 174.090 0.084 0.000 1.356 91 c CA 0.884 57.242 56.329 0.050 0.000 1.747 91 c CB -0.784 41.735 42.510 0.015 0.000 2.001 91 c HN 0.402 nan 8.230 nan 0.000 0.501 92 A N 0.250 123.124 122.820 0.089 0.000 1.930 92 A HA 0.305 4.625 4.320 0.000 0.000 0.215 92 A C 2.412 180.032 177.584 0.059 0.000 1.176 92 A CA 1.643 53.760 52.037 0.134 0.000 0.632 92 A CB -0.908 18.185 19.000 0.154 0.000 0.819 92 A HN 0.725 nan 8.150 nan 0.000 0.445 93 A N -1.141 121.705 122.820 0.044 0.000 1.897 93 A HA 0.066 4.386 4.320 0.000 0.000 0.215 93 A C 2.007 179.571 177.584 -0.034 0.000 1.181 93 A CA 1.412 53.445 52.037 -0.006 0.000 0.620 93 A CB -0.667 18.352 19.000 0.030 0.000 0.821 93 A HN 0.531 nan 8.150 nan 0.000 0.443 94 F N 1.150 121.040 119.950 -0.099 0.000 2.051 94 F HA -0.191 4.336 4.527 0.000 0.000 0.296 94 F C 2.513 178.219 175.800 -0.157 0.000 1.122 94 F CA 2.336 60.268 58.000 -0.112 0.000 1.201 94 F CB -0.448 38.496 39.000 -0.093 0.000 0.978 94 F HN 0.131 nan 8.300 nan 0.000 0.472 95 V N -1.145 118.747 119.914 -0.037 0.000 2.324 95 V HA -0.345 3.775 4.120 0.000 0.000 0.250 95 V C 2.480 178.360 176.094 -0.357 0.000 1.060 95 V CA 1.975 64.172 62.300 -0.173 0.000 1.042 95 V CB -2.048 29.735 31.823 -0.068 0.000 0.650 95 V HN 0.640 nan 8.190 nan 0.000 0.450 96 c N 0.927 119.187 118.600 -0.566 0.000 2.413 96 c HA -0.203 4.367 4.570 0.000 0.000 0.276 96 c C 2.656 176.404 174.090 -0.570 0.000 1.248 96 c CA 1.742 57.445 56.329 -1.043 0.000 1.742 96 c CB -1.469 40.475 42.510 -0.943 0.000 2.017 96 c HN 0.834 nan 8.230 nan 0.000 0.481 97 D N -0.297 119.845 120.400 -0.430 0.000 2.092 97 D HA -0.154 4.486 4.640 0.000 0.000 0.193 97 D C 2.168 178.249 176.300 -0.366 0.000 0.994 97 D CA 2.044 55.824 54.000 -0.367 0.000 0.828 97 D CB -0.377 40.174 40.800 -0.415 0.000 0.963 97 D HN 0.580 nan 8.370 nan 0.000 0.450 98 c N 0.849 119.181 118.600 -0.447 0.000 2.385 98 c HA -0.180 4.390 4.570 0.000 0.000 0.275 98 c C 2.289 176.252 174.090 -0.211 0.000 1.207 98 c CA 1.022 57.150 56.329 -0.336 0.000 1.760 98 c CB -1.075 41.264 42.510 -0.286 0.000 2.051 98 c HN 0.415 nan 8.230 nan 0.000 0.467 99 D N -0.584 119.680 120.400 -0.227 0.000 2.269 99 D HA -0.054 4.586 4.640 0.000 0.000 0.208 99 D C 2.329 178.605 176.300 -0.040 0.000 0.963 99 D CA 0.605 54.516 54.000 -0.149 0.000 0.864 99 D CB -0.433 40.357 40.800 -0.016 0.000 0.936 99 D HN 0.488 nan 8.370 nan 0.000 0.505 100 R N 0.549 120.954 120.500 -0.158 0.000 2.062 100 R HA -0.077 4.263 4.340 0.000 0.000 0.226 100 R C 2.117 178.340 176.300 -0.128 0.000 1.125 100 R CA 1.199 57.215 56.100 -0.140 0.000 0.966 100 R CB -0.014 30.191 30.300 -0.159 0.000 0.861 100 R HN 0.173 nan 8.270 nan 0.000 0.433 101 V N -1.630 118.200 119.914 -0.140 0.000 2.626 101 V HA 0.027 4.147 4.120 0.000 0.000 0.252 101 V C 2.102 178.122 176.094 -0.122 0.000 1.067 101 V CA 1.527 63.756 62.300 -0.118 0.000 1.081 101 V CB -0.660 31.091 31.823 -0.119 0.000 0.686 101 V HN 0.345 nan 8.190 nan 0.000 0.468 102 A N 0.860 123.584 122.820 -0.159 0.000 1.861 102 A HA 0.302 4.622 4.320 0.000 0.000 0.212 102 A C 2.500 179.707 177.584 -0.628 0.000 1.199 102 A CA 1.718 53.581 52.037 -0.290 0.000 0.613 102 A CB -1.118 17.724 19.000 -0.264 0.000 0.846 102 A HN 0.826 nan 8.150 nan 0.000 0.446 103 A N 0.201 122.707 122.820 -0.523 0.000 1.917 103 A HA -0.143 4.177 4.320 0.000 0.000 0.219 103 A C 1.979 179.371 177.584 -0.319 0.000 1.182 103 A CA 1.842 53.531 52.037 -0.579 0.000 0.633 103 A CB -0.580 18.222 19.000 -0.331 0.000 0.819 103 A HN 0.414 nan 8.150 nan 0.000 0.448 104 I N -0.718 119.738 120.570 -0.191 0.000 2.315 104 I HA -0.211 3.959 4.170 0.000 0.000 0.248 104 I C 2.709 178.792 176.117 -0.057 0.000 1.117 104 I CA 1.017 62.258 61.300 -0.098 0.000 1.404 104 I CB -1.696 36.261 38.000 -0.072 0.000 1.071 104 I HN 0.533 nan 8.210 nan 0.000 0.419 105 c N 0.688 119.257 118.600 -0.051 0.000 2.440 105 c HA -0.171 4.399 4.570 0.000 0.000 0.278 105 c C 2.889 177.078 174.090 0.164 0.000 1.295 105 c CA 0.285 56.644 56.329 0.050 0.000 1.738 105 c CB -1.086 41.469 42.510 0.075 0.000 1.987 105 c HN 0.346 nan 8.230 nan 0.000 0.492 106 F N 1.798 121.635 119.950 -0.188 0.000 2.134 106 F HA 0.011 4.538 4.527 0.000 0.000 0.299 106 F C 2.599 178.289 175.800 -0.184 0.000 1.097 106 F CA 1.175 59.008 58.000 -0.278 0.000 1.264 106 F CB -1.532 37.109 39.000 -0.598 0.000 1.001 106 F HN 0.281 nan 8.300 nan 0.000 0.479 107 A N -0.008 122.839 122.820 0.046 0.000 1.933 107 A HA -0.043 4.277 4.320 0.000 0.000 0.218 107 A C 2.577 180.174 177.584 0.022 0.000 1.175 107 A CA 1.783 53.826 52.037 0.011 0.000 0.628 107 A CB -1.432 17.558 19.000 -0.016 0.000 0.814 107 A HN 0.392 nan 8.150 nan 0.000 0.444 108 G N -0.837 107.979 108.800 0.027 0.000 2.494 108 G HA2 0.345 4.305 3.960 0.000 0.000 0.216 108 G HA3 0.345 4.305 3.960 0.000 0.000 0.216 108 G C 0.752 175.670 174.900 0.031 0.000 1.140 108 G CA 0.682 45.797 45.100 0.024 0.000 0.801 108 G HN 0.813 nan 8.290 nan 0.000 0.536 109 A N 1.464 124.306 122.820 0.037 0.000 2.354 109 A HA 0.602 4.922 4.320 0.000 0.000 0.269 109 A C -1.862 175.752 177.584 0.049 0.000 1.109 109 A CA -1.144 50.913 52.037 0.032 0.000 0.800 109 A CB 0.395 19.402 19.000 0.012 0.000 1.045 109 A HN 0.207 nan 8.150 nan 0.000 0.489 110 P HA 0.030 nan 4.420 nan 0.000 0.271 110 P C -1.237 176.135 177.300 0.121 0.000 1.216 110 P CA 0.268 63.415 63.100 0.078 0.000 0.776 110 P CB 0.378 32.111 31.700 0.055 0.000 0.881 111 Y N 2.998 123.294 120.300 -0.007 0.000 2.804 111 Y HA 0.167 4.717 4.550 0.000 0.000 0.330 111 Y C 0.371 176.307 175.900 0.060 0.000 1.092 111 Y CA -0.736 57.357 58.100 -0.012 0.000 1.315 111 Y CB -0.089 38.340 38.460 -0.051 0.000 1.188 111 Y HN 0.228 nan 8.280 nan 0.000 0.512 112 N N 6.126 124.783 118.700 -0.072 0.000 2.671 112 N HA -0.025 4.715 4.740 0.000 0.000 0.274 112 N C 0.993 176.367 175.510 -0.226 0.000 1.188 112 N CA -0.006 52.990 53.050 -0.090 0.000 1.065 112 N CB 0.629 39.093 38.487 -0.038 0.000 1.415 112 N HN 0.720 nan 8.380 nan 0.000 0.511 113 K N 0.510 120.752 120.400 -0.263 0.000 2.385 113 K HA -0.232 4.088 4.320 0.000 0.000 0.202 113 K C 0.518 176.978 176.600 -0.233 0.000 1.044 113 K CA 1.441 57.567 56.287 -0.269 0.000 0.933 113 K CB -0.002 32.447 32.500 -0.086 0.000 0.744 113 K HN 0.413 nan 8.250 nan 0.000 0.479 114 E N 0.451 120.532 120.200 -0.198 0.000 2.511 114 E HA -0.017 4.333 4.350 0.000 0.000 0.196 114 E C 0.449 176.888 176.600 -0.267 0.000 1.066 114 E CA 0.194 56.484 56.400 -0.183 0.000 0.871 114 E CB -0.035 29.590 29.700 -0.125 0.000 0.863 114 E HN 0.421 nan 8.360 nan 0.000 0.520 115 N N 0.864 119.309 118.700 -0.426 0.000 2.273 115 N HA 0.163 4.903 4.740 0.000 0.000 0.231 115 N C -0.244 174.696 175.510 -0.949 0.000 1.134 115 N CA 0.117 52.764 53.050 -0.671 0.000 0.856 115 N CB 0.781 38.784 38.487 -0.807 0.000 1.068 115 N HN 0.139 nan 8.380 nan 0.000 0.510 116 I N 1.144 121.364 120.570 -0.582 0.000 2.342 116 I HA 0.070 4.240 4.170 0.000 0.000 0.291 116 I C 1.013 176.957 176.117 -0.289 0.000 1.010 116 I CA -0.420 60.630 61.300 -0.415 0.000 1.308 116 I CB 0.669 38.508 38.000 -0.268 0.000 1.400 116 I HN 0.151 nan 8.210 nan 0.000 0.488 117 N N 5.264 123.819 118.700 -0.241 0.000 2.688 117 N HA -0.196 4.544 4.740 0.000 0.000 0.258 117 N C -0.400 175.019 175.510 -0.152 0.000 1.016 117 N CA 0.035 52.986 53.050 -0.166 0.000 0.747 117 N CB -0.387 38.015 38.487 -0.141 0.000 0.895 117 N HN 0.593 nan 8.380 nan 0.000 0.543 118 I N -1.694 118.768 120.570 -0.180 0.000 3.211 118 I HA 0.289 4.459 4.170 0.000 0.000 0.297 118 I C 0.687 176.738 176.117 -0.109 0.000 1.095 118 I CA -0.499 60.709 61.300 -0.154 0.000 1.239 118 I CB 0.334 38.224 38.000 -0.185 0.000 1.455 118 I HN -0.005 nan 8.210 nan 0.000 0.630 119 D N 1.901 122.248 120.400 -0.088 0.000 2.359 119 D HA 0.113 4.753 4.640 0.000 0.000 0.250 119 D C 0.976 177.235 176.300 -0.068 0.000 1.264 119 D CA 0.184 54.144 54.000 -0.067 0.000 0.911 119 D CB 0.694 41.462 40.800 -0.053 0.000 1.056 119 D HN 0.743 nan 8.370 nan 0.000 0.499 120 T N 1.004 115.518 114.554 -0.066 0.000 2.622 120 T HA -0.222 4.128 4.350 0.000 0.000 0.266 120 T C 1.904 176.569 174.700 -0.058 0.000 1.047 120 T CA 1.539 63.597 62.100 -0.070 0.000 1.159 120 T CB -0.732 68.097 68.868 -0.065 0.000 0.863 120 T HN 0.440 nan 8.240 nan 0.000 0.422 121 T N 1.113 115.640 114.554 -0.045 0.000 2.721 121 T HA -0.189 4.161 4.350 0.000 0.000 0.268 121 T C 2.152 176.831 174.700 -0.034 0.000 1.038 121 T CA 2.627 64.706 62.100 -0.036 0.000 1.145 121 T CB -1.081 67.771 68.868 -0.027 0.000 0.858 121 T HN 0.784 nan 8.240 nan 0.000 0.459 122 T N 0.318 114.850 114.554 -0.036 0.000 2.904 122 T HA 0.173 4.523 4.350 0.000 0.000 0.243 122 T C 2.083 176.762 174.700 -0.034 0.000 1.024 122 T CA 0.322 62.404 62.100 -0.031 0.000 1.158 122 T CB -0.248 nan 68.868 nan 0.000 0.867 122 T HN 0.206 nan 8.240 nan 0.000 0.429 123 R N -0.011 120.463 120.500 -0.043 0.000 2.200 123 R HA 0.028 4.368 4.340 0.000 0.000 0.234 123 R C 0.513 176.788 176.300 -0.041 0.000 1.127 123 R CA 0.507 56.580 56.100 -0.044 0.000 0.989 123 R CB -0.616 29.648 30.300 -0.059 0.000 0.869 123 R HN 0.511 nan 8.270 nan 0.000 0.459 124 c N 0.000 118.569 118.600 -0.051 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.295 56.329 -0.056 0.000 1.963 124 c CB 0.000 42.444 42.510 -0.110 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568