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_A 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 0.000 175.399 175.328 0.119 0.000 0.993 1 H CA 0.000 56.028 56.048 -0.034 0.000 1.023 1 H CB 0.000 29.704 29.762 -0.096 0.000 1.292 2 L N 3.151 124.536 121.223 0.269 0.000 2.089 2 L HA -0.221 4.118 4.340 -0.002 0.000 0.213 2 L C 2.273 179.439 176.870 0.492 0.000 1.079 2 L CA 1.680 56.799 54.840 0.464 0.000 0.758 2 L CB -0.399 41.882 42.059 0.370 0.000 0.891 2 L HN 0.344 nan 8.230 nan 0.000 0.433 3 V N -0.562 119.707 119.914 0.593 0.000 2.427 3 V HA -0.267 3.853 4.120 -0.002 0.000 0.248 3 V C 2.370 178.581 176.094 0.195 0.000 1.051 3 V CA 1.623 64.089 62.300 0.277 0.000 1.048 3 V CB -0.447 31.399 31.823 0.039 0.000 0.666 3 V HN 0.543 nan 8.190 nan 0.000 0.456 4 Q N -1.123 118.772 119.800 0.158 0.000 2.245 4 Q HA -0.087 4.252 4.340 -0.002 0.000 0.201 4 Q C 2.120 178.223 176.000 0.173 0.000 0.955 4 Q CA 1.369 57.216 55.803 0.073 0.000 0.870 4 Q CB -0.181 28.371 28.738 -0.309 0.000 0.945 4 Q HN 0.721 nan 8.270 nan 0.000 0.461 5 F N 1.821 121.835 119.950 0.106 0.000 2.146 5 F HA -0.252 4.274 4.527 -0.002 0.000 0.298 5 F C 2.018 177.833 175.800 0.024 0.000 1.096 5 F CA 1.122 59.163 58.000 0.070 0.000 1.275 5 F CB 0.110 39.187 39.000 0.129 0.000 1.008 5 F HN 0.113 nan 8.300 nan 0.000 0.480 6 N N 0.428 119.164 118.700 0.061 0.000 2.069 6 N HA -0.144 4.595 4.740 -0.002 0.000 0.191 6 N C 2.003 177.531 175.510 0.031 0.000 1.031 6 N CA 1.746 54.794 53.050 -0.003 0.000 0.852 6 N CB -0.754 37.844 38.487 0.186 0.000 1.018 6 N HN 0.294 nan 8.380 nan 0.000 0.423 7 G N -0.027 108.847 108.800 0.123 0.000 2.432 7 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.219 7 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.219 7 G C 1.480 176.486 174.900 0.177 0.000 1.135 7 G CA 0.602 45.814 45.100 0.188 0.000 0.767 7 G HN 0.290 nan 8.290 nan 0.000 0.550 8 M N -0.140 119.508 119.600 0.081 0.000 2.156 8 M HA 0.125 4.604 4.480 -0.002 0.000 0.264 8 M C 2.519 178.789 176.300 -0.050 0.000 1.067 8 M CA 1.011 56.337 55.300 0.042 0.000 1.131 8 M CB -0.242 32.349 32.600 -0.015 0.000 1.368 8 M HN 0.199 nan 8.290 nan 0.000 0.416 9 I N -0.510 119.945 120.570 -0.191 0.000 2.493 9 I HA -0.256 3.913 4.170 -0.002 0.000 0.254 9 I C 2.340 178.408 176.117 -0.081 0.000 1.160 9 I CA 1.055 62.206 61.300 -0.249 0.000 1.445 9 I CB -0.402 37.341 38.000 -0.428 0.000 1.086 9 I HN 0.276 nan 8.210 nan 0.000 0.433 10 R N -0.290 120.199 120.500 -0.018 0.000 2.115 10 R HA -0.137 4.202 4.340 -0.002 0.000 0.226 10 R C 2.458 178.777 176.300 0.032 0.000 1.100 10 R CA 1.277 57.392 56.100 0.026 0.000 0.980 10 R CB -0.602 29.733 30.300 0.058 0.000 0.875 10 R HN 0.431 nan 8.270 nan 0.000 0.445 11 c N 0.689 119.317 118.600 0.046 0.000 2.429 11 c HA -0.100 4.469 4.570 -0.002 0.000 0.277 11 c C 2.884 176.990 174.090 0.026 0.000 1.262 11 c CA 1.799 58.161 56.329 0.055 0.000 1.733 11 c CB -0.761 41.810 42.510 0.101 0.000 2.010 11 c HN 0.660 nan 8.230 nan 0.000 0.483 12 T N -2.101 112.455 114.554 0.004 0.000 3.044 12 T HA 0.261 4.610 4.350 -0.002 0.000 0.255 12 T C 0.692 175.392 174.700 0.001 0.000 1.073 12 T CA 0.648 62.746 62.100 -0.004 0.000 1.125 12 T CB -0.216 68.636 68.868 -0.026 0.000 0.908 12 T HN 0.486 nan 8.240 nan 0.000 0.480 13 I N 1.803 122.374 120.570 0.002 0.000 2.782 13 I HA 0.311 4.480 4.170 -0.002 0.000 0.279 13 I C -2.309 173.816 176.117 0.013 0.000 1.247 13 I CA -2.374 58.934 61.300 0.014 0.000 1.062 13 I CB 2.054 40.077 38.000 0.040 0.000 1.421 13 I HN -0.122 nan 8.210 nan 0.000 0.558 14 P HA -0.181 nan 4.420 nan 0.000 0.217 14 P C 1.624 178.928 177.300 0.006 0.000 1.148 14 P CA 1.243 64.351 63.100 0.013 0.000 0.834 14 P CB 0.262 31.969 31.700 0.012 0.000 0.783 15 G N -1.125 107.672 108.800 -0.006 0.000 2.920 15 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.208 15 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.208 15 G C 0.345 175.221 174.900 -0.041 0.000 1.159 15 G CA 0.112 45.200 45.100 -0.020 0.000 0.784 15 G HN 0.399 nan 8.290 nan 0.000 0.535 16 S N -0.243 115.439 115.700 -0.030 0.000 2.584 16 S HA 0.557 5.026 4.470 -0.002 0.000 0.273 16 S C -0.109 174.461 174.600 -0.050 0.000 1.311 16 S CA -0.625 57.545 58.200 -0.049 0.000 1.034 16 S CB 1.490 64.727 63.200 0.062 0.000 0.939 16 S HN 0.069 nan 8.310 nan 0.000 0.513 17 I N 3.727 124.219 120.570 -0.130 0.000 2.778 17 I HA 0.272 4.441 4.170 -0.002 0.000 0.285 17 I C -1.873 174.050 176.117 -0.323 0.000 1.236 17 I CA -2.386 58.786 61.300 -0.213 0.000 1.089 17 I CB 1.319 39.158 38.000 -0.268 0.000 1.601 17 I HN 0.501 nan 8.210 nan 0.000 0.573 18 P HA -0.259 nan 4.420 nan 0.000 0.216 18 P C 1.635 178.952 177.300 0.027 0.000 1.167 18 P CA 1.904 65.046 63.100 0.070 0.000 0.933 18 P CB -0.268 31.463 31.700 0.050 0.000 0.793 19 W N -1.404 119.997 121.300 0.169 0.000 2.389 19 W HA -0.136 4.524 4.660 -0.001 0.000 0.267 19 W C 1.833 178.511 176.519 0.265 0.000 1.219 19 W CA 0.604 58.067 57.345 0.196 0.000 1.189 19 W CB -1.780 27.787 29.460 0.179 0.000 1.129 19 W HN 0.220 nan 8.180 nan 0.000 0.581 20 W N 2.051 122.910 121.300 -0.735 0.000 2.850 20 W HA -0.046 4.613 4.660 -0.001 0.000 0.260 20 W C 1.369 177.679 176.519 -0.350 0.000 1.129 20 W CA 0.712 57.682 57.345 -0.625 0.000 1.587 20 W CB -0.379 28.407 29.460 -1.122 0.000 1.041 20 W HN -0.285 nan 8.180 nan 0.000 0.614 21 D N 0.281 120.367 120.400 -0.523 0.000 2.218 21 D HA -0.151 4.488 4.640 -0.002 0.000 0.204 21 D C 0.700 176.520 176.300 -0.800 0.000 0.976 21 D CA 1.534 55.065 54.000 -0.781 0.000 0.853 21 D CB -0.261 39.937 40.800 -1.003 0.000 0.939 21 D HN 0.299 nan 8.370 nan 0.000 0.481 22 Y N -0.732 119.490 120.300 -0.130 0.000 2.588 22 Y HA 0.137 4.686 4.550 -0.002 0.000 0.247 22 Y C 1.844 177.772 175.900 0.046 0.000 1.157 22 Y CA -0.243 57.834 58.100 -0.039 0.000 1.215 22 Y CB 0.171 38.623 38.460 -0.013 0.000 1.245 22 Y HN -0.124 nan 8.280 nan 0.000 0.534 23 S N -1.212 114.558 115.700 0.118 0.000 2.522 23 S HA -0.017 4.452 4.470 -0.002 0.000 0.227 23 S C 0.416 175.078 174.600 0.104 0.000 0.986 23 S CA 0.811 59.107 58.200 0.160 0.000 0.929 23 S CB 0.201 63.524 63.200 0.205 0.000 0.769 23 S HN 0.271 nan 8.310 nan 0.000 0.529 24 D N -0.164 120.254 120.400 0.029 0.000 2.586 24 D HA 0.311 4.950 4.640 -0.002 0.000 0.254 24 D C -1.928 174.379 176.300 0.012 0.000 1.248 24 D CA -0.446 53.556 54.000 0.003 0.000 0.843 24 D CB 0.352 41.109 40.800 -0.071 0.000 1.332 24 D HN 0.292 nan 8.370 nan 0.000 0.523 25 Y N 1.801 122.066 120.300 -0.059 0.000 2.421 25 Y HA 0.508 5.058 4.550 -0.002 0.000 0.339 25 Y C 0.729 176.599 175.900 -0.049 0.000 0.996 25 Y CA 0.567 58.615 58.100 -0.086 0.000 1.046 25 Y CB 1.588 40.010 38.460 -0.064 0.000 1.226 25 Y HN 0.468 nan 8.280 nan 0.000 0.445 26 G N 2.553 111.149 108.800 -0.341 0.000 2.578 26 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.275 26 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.275 26 G C 0.723 175.600 174.900 -0.039 0.000 1.271 26 G CA 0.124 45.144 45.100 -0.132 0.000 0.941 26 G HN 0.940 nan 8.290 nan 0.000 0.564 27 c N -1.349 117.263 118.600 0.020 0.000 2.735 27 c HA 0.425 4.994 4.570 -0.002 0.000 0.271 27 c C 2.045 175.971 174.090 -0.272 0.000 1.281 27 c CA 1.344 57.604 56.329 -0.115 0.000 1.719 27 c CB -1.007 41.431 42.510 -0.119 0.000 2.024 27 c HN 0.502 nan 8.230 nan 0.000 0.566 28 Y N -1.427 118.920 120.300 0.078 0.000 2.589 28 Y HA 0.232 4.781 4.550 -0.002 0.000 0.271 28 Y C 1.564 177.547 175.900 0.137 0.000 1.107 28 Y CA -0.241 57.919 58.100 0.101 0.000 1.273 28 Y CB -0.271 38.248 38.460 0.098 0.000 1.266 28 Y HN 0.033 nan 8.280 nan 0.000 0.504 29 c N 2.727 121.506 118.600 0.298 0.000 2.667 29 c HA 0.538 5.107 4.570 -0.002 0.000 0.392 29 c C 1.093 175.317 174.090 0.223 0.000 1.332 29 c CA 0.575 57.066 56.329 0.271 0.000 1.594 29 c CB -1.721 40.948 42.510 0.266 0.000 2.345 29 c HN 0.733 nan 8.230 nan 0.000 0.594 30 G N 2.928 111.868 108.800 0.234 0.000 2.371 30 G HA2 0.173 4.132 3.960 -0.002 0.000 0.663 30 G HA3 0.173 4.132 3.960 -0.002 0.000 0.663 30 G C -0.335 174.668 174.900 0.172 0.000 1.311 30 G CA -0.397 44.816 45.100 0.189 0.000 0.985 30 G HN 1.338 nan 8.290 nan 0.000 0.566 31 S N 0.160 115.944 115.700 0.139 0.000 2.626 31 S HA 0.517 4.986 4.470 -0.002 0.000 0.303 31 S C 1.478 176.128 174.600 0.084 0.000 1.256 31 S CA 1.318 59.585 58.200 0.111 0.000 1.069 31 S CB 0.561 63.805 63.200 0.074 0.000 0.807 31 S HN 2.790 nan 8.310 nan 0.000 0.500 32 G N 2.387 111.247 108.800 0.100 0.000 2.752 32 G HA2 0.399 4.358 3.960 -0.002 0.000 0.234 32 G HA3 0.399 4.358 3.960 -0.002 0.000 0.234 32 G C 0.026 174.948 174.900 0.037 0.000 1.367 32 G CA -0.289 44.852 45.100 0.067 0.000 0.879 32 G HN 2.467 nan 8.290 nan 0.000 0.563 33 G N -1.943 106.816 108.800 -0.068 0.000 2.498 33 G HA2 0.823 4.782 3.960 -0.002 0.000 0.301 33 G HA3 0.823 4.782 3.960 -0.002 0.000 0.301 33 G C -0.551 174.041 174.900 -0.512 0.000 1.577 33 G CA 1.062 45.927 45.100 -0.392 0.000 0.868 33 G HN 2.718 nan 8.290 nan 0.000 0.599 34 S N 0.049 115.213 115.700 -0.892 0.000 2.611 34 S HA 0.982 5.451 4.470 -0.002 0.000 0.268 34 S C 0.576 174.994 174.600 -0.302 0.000 1.156 34 S CA 0.472 58.440 58.200 -0.388 0.000 0.817 34 S CB 1.279 64.379 63.200 -0.166 0.000 1.122 34 S HN 2.930 nan 8.310 nan 0.000 0.466 35 G N 0.732 109.528 108.800 -0.006 0.000 2.645 35 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.239 35 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.239 35 G C -0.253 174.777 174.900 0.216 0.000 1.331 35 G CA -0.170 44.970 45.100 0.066 0.000 0.890 35 G HN 1.658 nan 8.290 nan 0.000 0.572 36 T N 3.793 118.438 114.554 0.152 0.000 2.845 36 T HA 0.592 4.941 4.350 -0.002 0.000 0.288 36 T C -2.076 172.745 174.700 0.201 0.000 0.980 36 T CA -0.403 61.792 62.100 0.159 0.000 1.071 36 T CB 1.606 70.521 68.868 0.080 0.000 0.941 36 T HN 0.614 nan 8.240 nan 0.000 0.487 37 P HA 0.166 nan 4.420 nan 0.000 0.266 37 P C 0.931 178.299 177.300 0.113 0.000 1.195 37 P CA -0.044 63.176 63.100 0.201 0.000 0.768 37 P CB 0.233 31.984 31.700 0.086 0.000 0.838 38 V N 1.634 121.607 119.914 0.099 0.000 2.719 38 V HA -0.084 4.035 4.120 -0.002 0.000 0.252 38 V C 0.974 177.088 176.094 0.034 0.000 1.065 38 V CA 2.293 64.614 62.300 0.035 0.000 1.086 38 V CB -0.718 nan 31.823 nan 0.000 0.700 38 V HN 0.674 nan 8.190 nan 0.000 0.467 39 D N -3.636 116.806 120.400 0.069 0.000 2.970 39 D HA 0.121 4.760 4.640 -0.002 0.000 0.344 39 D C 0.500 176.836 176.300 0.059 0.000 1.365 39 D CA 0.033 54.069 54.000 0.061 0.000 0.910 39 D CB 0.267 41.110 40.800 0.072 0.000 1.445 39 D HN 0.129 nan 8.370 nan 0.000 0.532 40 E N -0.772 119.453 120.200 0.041 0.000 2.038 40 E HA -0.115 4.234 4.350 -0.002 0.000 0.195 40 E C 1.876 178.475 176.600 -0.002 0.000 1.000 40 E CA 1.006 57.418 56.400 0.020 0.000 0.803 40 E CB -0.095 29.613 29.700 0.014 0.000 0.750 40 E HN 0.282 nan 8.360 nan 0.000 0.448 41 L N 1.665 122.869 121.223 -0.032 0.000 2.012 41 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 41 L C 1.944 178.738 176.870 -0.127 0.000 1.073 41 L CA 2.006 56.732 54.840 -0.191 0.000 0.748 41 L CB -0.437 41.378 42.059 -0.406 0.000 0.891 41 L HN 0.034 nan 8.230 nan 0.000 0.431 42 D N -0.822 119.627 120.400 0.081 0.000 2.221 42 D HA -0.186 4.453 4.640 -0.002 0.000 0.204 42 D C 2.290 178.651 176.300 0.103 0.000 0.982 42 D CA 1.382 55.489 54.000 0.180 0.000 0.857 42 D CB 0.203 41.153 40.800 0.251 0.000 0.934 42 D HN 0.355 nan 8.370 nan 0.000 0.475 43 R N -0.181 120.342 120.500 0.039 0.000 2.090 43 R HA -0.025 4.314 4.340 -0.002 0.000 0.228 43 R C 2.576 178.869 176.300 -0.012 0.000 1.110 43 R CA 1.413 57.504 56.100 -0.015 0.000 0.973 43 R CB -1.625 28.672 30.300 -0.005 0.000 0.869 43 R HN 0.389 nan 8.270 nan 0.000 0.440 44 c N -0.691 117.930 118.600 0.036 0.000 2.425 44 c HA -0.088 4.481 4.570 -0.002 0.000 0.277 44 c C 2.893 177.102 174.090 0.199 0.000 1.280 44 c CA 0.639 57.047 56.329 0.132 0.000 1.744 44 c CB -1.064 41.597 42.510 0.251 0.000 1.989 44 c HN 0.783 nan 8.230 nan 0.000 0.491 45 c N -0.053 118.657 118.600 0.183 0.000 2.450 45 c HA -0.117 4.452 4.570 -0.002 0.000 0.279 45 c C 2.766 176.937 174.090 0.136 0.000 1.335 45 c CA 1.028 57.507 56.329 0.250 0.000 1.749 45 c CB -1.554 41.119 42.510 0.272 0.000 1.963 45 c HN 0.707 nan 8.230 nan 0.000 0.501 46 Q N 0.860 120.593 119.800 -0.113 0.000 2.079 46 Q HA -0.148 4.191 4.340 -0.002 0.000 0.200 46 Q C 2.103 177.966 176.000 -0.227 0.000 0.974 46 Q CA 1.789 57.265 55.803 -0.544 0.000 0.840 46 Q CB 0.005 28.165 28.738 -0.965 0.000 0.898 46 Q HN 0.507 nan 8.270 nan 0.000 0.430 47 V N 0.779 120.627 119.914 -0.110 0.000 2.358 47 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 47 V C 2.454 178.528 176.094 -0.033 0.000 1.047 47 V CA 2.105 64.370 62.300 -0.059 0.000 1.035 47 V CB -0.912 30.893 31.823 -0.030 0.000 0.658 47 V HN 0.566 nan 8.190 nan 0.000 0.452 48 H N 0.268 119.277 119.070 -0.101 0.000 2.321 48 H HA -0.180 4.375 4.556 -0.002 0.000 0.300 48 H C 2.141 177.343 175.328 -0.210 0.000 1.087 48 H CA 2.110 58.037 56.048 -0.202 0.000 1.319 48 H CB 0.039 29.665 29.762 -0.227 0.000 1.379 48 H HN 0.403 nan 8.280 nan 0.000 0.501 49 D N 0.122 120.473 120.400 -0.083 0.000 2.123 49 D HA -0.174 4.465 4.640 -0.002 0.000 0.196 49 D C 2.126 178.433 176.300 0.011 0.000 0.992 49 D CA 0.921 54.911 54.000 -0.016 0.000 0.833 49 D CB -0.553 40.359 40.800 0.186 0.000 0.954 49 D HN 0.490 nan 8.370 nan 0.000 0.455 50 N N -0.068 118.631 118.700 -0.003 0.000 2.058 50 N HA -0.177 4.562 4.740 -0.002 0.000 0.191 50 N C 1.946 177.480 175.510 0.040 0.000 1.037 50 N CA 1.202 54.265 53.050 0.021 0.000 0.848 50 N CB -0.328 38.154 38.487 -0.008 0.000 1.021 50 N HN 0.197 nan 8.380 nan 0.000 0.422 51 c N 0.521 119.119 118.600 -0.003 0.000 2.401 51 c HA -0.151 4.418 4.570 -0.002 0.000 0.276 51 c C 2.515 176.713 174.090 0.179 0.000 1.233 51 c CA 0.545 56.902 56.329 0.046 0.000 1.753 51 c CB -1.775 40.661 42.510 -0.124 0.000 2.029 51 c HN 0.521 nan 8.230 nan 0.000 0.478 52 Y N 1.103 121.272 120.300 -0.219 0.000 2.181 52 Y HA -0.110 4.439 4.550 -0.001 0.000 0.288 52 Y C 2.847 178.677 175.900 -0.116 0.000 1.146 52 Y CA 2.061 60.012 58.100 -0.248 0.000 1.164 52 Y CB -1.317 36.904 38.460 -0.397 0.000 0.982 52 Y HN 0.330 nan 8.280 nan 0.000 0.515 53 T N 0.074 114.695 114.554 0.112 0.000 2.746 53 T HA -0.198 4.151 4.350 -0.002 0.000 0.267 53 T C 1.849 176.565 174.700 0.027 0.000 1.039 53 T CA 1.546 63.690 62.100 0.073 0.000 1.142 53 T CB -0.159 68.759 68.868 0.084 0.000 0.866 53 T HN 0.408 nan 8.240 nan 0.000 0.444 54 Q N 0.829 120.660 119.800 0.052 0.000 2.079 54 Q HA 0.051 4.390 4.340 -0.002 0.000 0.200 54 Q C 2.650 178.549 176.000 -0.167 0.000 0.974 54 Q CA 1.351 57.151 55.803 -0.005 0.000 0.840 54 Q CB -0.381 28.426 28.738 0.114 0.000 0.898 54 Q HN 0.549 nan 8.270 nan 0.000 0.430 55 A N 1.003 123.777 122.820 -0.076 0.000 2.216 55 A HA -0.155 4.164 4.320 -0.002 0.000 0.214 55 A C 1.816 179.268 177.584 -0.220 0.000 1.160 55 A CA 0.842 52.729 52.037 -0.250 0.000 0.725 55 A CB -0.191 18.874 19.000 0.108 0.000 0.784 55 A HN 0.338 nan 8.150 nan 0.000 0.472 56 Q N -1.435 118.275 119.800 -0.151 0.000 2.302 56 Q HA -0.019 4.320 4.340 -0.002 0.000 0.202 56 Q C 1.956 177.897 176.000 -0.098 0.000 0.936 56 Q CA 0.599 56.338 55.803 -0.107 0.000 0.886 56 Q CB 0.013 28.726 28.738 -0.041 0.000 0.986 56 Q HN 0.754 nan 8.270 nan 0.000 0.487 57 Q N 0.280 120.009 119.800 -0.118 0.000 2.369 57 Q HA 0.017 4.356 4.340 -0.002 0.000 0.206 57 Q C 0.095 176.018 176.000 -0.128 0.000 0.963 57 Q CA 0.158 55.899 55.803 -0.104 0.000 0.894 57 Q CB 0.250 28.927 28.738 -0.102 0.000 0.965 57 Q HN 0.316 nan 8.270 nan 0.000 0.475 58 L N 1.122 122.237 121.223 -0.180 0.000 2.456 58 L HA 0.025 4.364 4.340 -0.002 0.000 0.272 58 L C 0.737 177.541 176.870 -0.111 0.000 1.189 58 L CA -0.129 54.606 54.840 -0.176 0.000 0.846 58 L CB 0.606 42.519 42.059 -0.242 0.000 1.111 58 L HN -0.047 nan 8.230 nan 0.000 0.475 59 T N 3.324 117.826 114.554 -0.086 0.000 2.704 59 T HA -0.089 4.261 4.350 -0.002 0.000 0.271 59 T C 0.557 175.227 174.700 -0.051 0.000 1.000 59 T CA 0.293 62.358 62.100 -0.058 0.000 1.216 59 T CB -0.543 68.297 68.868 -0.046 0.000 0.961 59 T HN 0.667 nan 8.240 nan 0.000 0.515 60 E N 2.380 122.556 120.200 -0.041 0.000 2.173 60 E HA -0.179 4.170 4.350 -0.002 0.000 0.160 60 E C -0.223 176.353 176.600 -0.039 0.000 1.581 60 E CA 0.487 56.868 56.400 -0.031 0.000 0.618 60 E CB -1.190 28.499 29.700 -0.018 0.000 1.049 60 E HN 0.674 nan 8.360 nan 0.000 0.311 68 P HA -0.049 nan 4.420 nan 0.000 0.222 68 P C 0.821 177.660 177.300 -0.769 0.000 1.147 68 P CA 1.078 63.582 63.100 -0.994 0.000 0.790 68 P CB -0.143 30.279 31.700 -2.131 0.000 0.780 69 Y N 0.669 120.796 120.300 -0.288 0.000 2.263 69 Y HA -0.073 4.476 4.550 -0.002 0.000 0.292 69 Y C 2.665 178.364 175.900 -0.336 0.000 1.130 69 Y CA 1.633 59.632 58.100 -0.169 0.000 1.179 69 Y CB -1.059 37.354 38.460 -0.078 0.000 0.998 69 Y HN 0.127 nan 8.280 nan 0.000 0.532 70 S N -1.519 114.124 115.700 -0.096 0.000 2.524 70 S HA 0.148 4.617 4.470 -0.002 0.000 0.222 70 S C 0.626 175.255 174.600 0.049 0.000 1.040 70 S CA -0.469 57.679 58.200 -0.086 0.000 0.915 70 S CB -0.055 63.156 63.200 0.019 0.000 0.831 70 S HN -0.003 nan 8.310 nan 0.000 0.492 71 K N 3.513 123.910 120.400 -0.004 0.000 2.453 71 K HA 0.086 4.405 4.320 -0.002 0.000 0.280 71 K C -0.411 176.210 176.600 0.035 0.000 1.045 71 K CA 0.222 56.523 56.287 0.025 0.000 1.059 71 K CB 0.094 32.597 32.500 0.005 0.000 0.901 71 K HN 0.327 nan 8.250 nan 0.000 0.475 72 R N 4.745 125.263 120.500 0.030 0.000 2.221 72 R HA 0.188 4.527 4.340 -0.002 0.000 0.327 72 R C -0.527 175.768 176.300 -0.009 0.000 1.033 72 R CA -0.725 55.338 56.100 -0.062 0.000 0.887 72 R CB 0.383 30.666 30.300 -0.029 0.000 1.057 72 R HN 0.581 nan 8.270 nan 0.000 0.455 73 Y N -0.741 119.623 120.300 0.107 0.000 2.568 73 Y HA 0.546 5.095 4.550 -0.002 0.000 0.327 73 Y C 0.014 176.017 175.900 0.172 0.000 1.163 73 Y CA -1.733 56.430 58.100 0.105 0.000 1.219 73 Y CB 0.995 39.498 38.460 0.072 0.000 1.308 73 Y HN 0.300 nan 8.280 nan 0.000 0.503 74 S N 1.900 117.867 115.700 0.445 0.000 2.438 74 S HA 0.615 5.084 4.470 -0.002 0.000 0.316 74 S C -1.449 173.394 174.600 0.405 0.000 1.084 74 S CA -0.461 57.943 58.200 0.341 0.000 1.107 74 S CB -0.719 62.583 63.200 0.170 0.000 0.981 74 S HN 0.701 nan 8.310 nan 0.000 0.466 75 Y N 1.745 122.170 120.300 0.209 0.000 2.644 75 Y HA 0.807 5.356 4.550 -0.002 0.000 0.338 75 Y C -1.146 174.811 175.900 0.095 0.000 1.119 75 Y CA -1.632 56.544 58.100 0.127 0.000 1.060 75 Y CB 0.717 39.264 38.460 0.145 0.000 1.294 75 Y HN 0.508 nan 8.280 nan 0.000 0.472 76 D N 0.333 120.686 120.400 -0.078 0.000 2.575 76 D HA 0.507 5.146 4.640 -0.002 0.000 0.236 76 D C -1.769 174.480 176.300 -0.084 0.000 1.075 76 D CA -0.465 53.418 54.000 -0.195 0.000 0.860 76 D CB 2.036 42.794 40.800 -0.070 0.000 1.475 76 D HN 0.990 nan 8.370 nan 0.000 0.474 77 c N 3.883 122.409 118.600 -0.123 0.000 2.455 77 c HA 0.713 5.282 4.570 -0.002 0.000 0.321 77 c C 0.131 174.214 174.090 -0.011 0.000 1.102 77 c CA -0.275 56.056 56.329 0.003 0.000 1.413 77 c CB -0.614 41.938 42.510 0.070 0.000 1.952 77 c HN 0.648 nan 8.230 nan 0.000 0.428 78 S N 2.490 118.193 115.700 0.004 0.000 2.307 78 S HA 0.296 4.765 4.470 -0.002 0.000 0.252 78 S C 0.061 174.667 174.600 0.009 0.000 1.204 78 S CA -0.386 57.814 58.200 -0.000 0.000 1.018 78 S CB 0.156 63.356 63.200 0.000 0.000 1.077 78 S HN 0.826 nan 8.310 nan 0.000 0.454 79 E N 1.263 121.468 120.200 0.007 0.000 2.053 79 E HA 0.389 4.738 4.350 -0.002 0.000 0.297 79 E C 0.865 177.473 176.600 0.013 0.000 1.173 79 E CA 0.521 56.926 56.400 0.010 0.000 1.219 79 E CB -0.793 28.911 29.700 0.006 0.000 1.103 79 E HN 0.830 nan 8.360 nan 0.000 0.476 80 G N 1.577 110.388 108.800 0.019 0.000 2.358 80 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.224 80 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.224 80 G C 0.718 175.632 174.900 0.023 0.000 1.073 80 G CA 0.042 45.154 45.100 0.020 0.000 0.635 80 G HN 0.461 nan 8.290 nan 0.000 0.509 81 T N 2.658 117.224 114.554 0.020 0.000 2.870 81 T HA 0.527 4.876 4.350 -0.002 0.000 0.300 81 T C -0.258 174.465 174.700 0.038 0.000 0.989 81 T CA 0.161 62.273 62.100 0.020 0.000 1.139 81 T CB 1.621 70.497 68.868 0.013 0.000 0.920 81 T HN 0.283 nan 8.240 nan 0.000 0.537 82 L N 4.114 125.362 121.223 0.041 0.000 2.296 82 L HA 0.505 4.844 4.340 -0.002 0.000 0.286 82 L C 0.241 177.146 176.870 0.058 0.000 1.023 82 L CA 0.030 54.916 54.840 0.076 0.000 0.812 82 L CB 1.477 43.571 42.059 0.058 0.000 1.223 82 L HN 0.682 nan 8.230 nan 0.000 0.421 83 T N 2.519 117.129 114.554 0.093 0.000 2.879 83 T HA 0.307 4.656 4.350 -0.002 0.000 0.290 83 T C -0.767 173.989 174.700 0.093 0.000 0.993 83 T CA -0.359 61.777 62.100 0.060 0.000 0.975 83 T CB 1.010 69.900 68.868 0.036 0.000 0.981 83 T HN 0.494 nan 8.240 nan 0.000 0.439 84 c N 4.599 123.220 118.600 0.035 0.000 2.281 84 c HA 0.336 4.905 4.570 -0.002 0.000 0.336 84 c C 1.085 175.198 174.090 0.038 0.000 1.217 84 c CA -1.010 55.334 56.329 0.026 0.000 1.730 84 c CB -0.917 41.542 42.510 -0.085 0.000 2.338 84 c HN 0.789 nan 8.230 nan 0.000 0.521 85 K N 1.996 122.442 120.400 0.076 0.000 2.518 85 K HA 0.057 4.376 4.320 -0.002 0.000 0.276 85 K C 1.103 177.728 176.600 0.041 0.000 0.974 85 K CA 0.208 56.528 56.287 0.055 0.000 0.986 85 K CB 0.459 32.999 32.500 0.067 0.000 0.901 85 K HN 0.815 nan 8.250 nan 0.000 0.497 86 A N 2.432 125.270 122.820 0.029 0.000 2.119 86 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 86 A C 1.448 179.049 177.584 0.028 0.000 1.152 86 A CA 1.390 53.441 52.037 0.023 0.000 0.708 86 A CB -0.219 nan 19.000 nan 0.000 0.805 86 A HN 0.883 nan 8.150 nan 0.000 0.460 87 D N 0.011 120.432 120.400 0.035 0.000 2.317 87 D HA -0.080 4.559 4.640 -0.002 0.000 0.211 87 D C -0.106 176.220 176.300 0.044 0.000 0.966 87 D CA -0.082 53.939 54.000 0.035 0.000 0.876 87 D CB -0.767 40.053 40.800 0.034 0.000 0.927 87 D HN 0.200 nan 8.370 nan 0.000 0.519 88 N N 2.686 121.421 118.700 0.057 0.000 2.294 88 N HA -0.047 4.692 4.740 -0.002 0.000 0.248 88 N C 0.283 175.826 175.510 0.055 0.000 1.242 88 N CA 0.500 53.593 53.050 0.071 0.000 0.848 88 N CB 0.571 39.108 38.487 0.083 0.000 1.084 88 N HN 0.409 nan 8.380 nan 0.000 0.457 89 D N 0.171 120.604 120.400 0.056 0.000 2.380 89 D HA -0.031 4.608 4.640 -0.002 0.000 0.254 89 D C 0.962 177.288 176.300 0.044 0.000 1.288 89 D CA -0.237 53.787 54.000 0.040 0.000 1.008 89 D CB 0.375 41.195 40.800 0.033 0.000 1.099 89 D HN 0.570 nan 8.370 nan 0.000 0.537 90 E N -1.120 119.097 120.200 0.029 0.000 2.085 90 E HA -0.244 4.105 4.350 -0.002 0.000 0.194 90 E C 1.867 178.495 176.600 0.048 0.000 0.994 90 E CA 1.389 57.806 56.400 0.030 0.000 0.801 90 E CB -0.138 29.560 29.700 -0.004 0.000 0.743 90 E HN 0.532 nan 8.360 nan 0.000 0.453 91 c N 0.033 118.649 118.600 0.027 0.000 2.489 91 c HA 0.103 4.672 4.570 -0.002 0.000 0.279 91 c C 2.921 177.065 174.090 0.090 0.000 1.266 91 c CA 1.224 57.572 56.329 0.031 0.000 1.707 91 c CB -1.098 41.406 42.510 -0.009 0.000 2.059 91 c HN 0.583 nan 8.230 nan 0.000 0.481 92 A N 0.599 123.476 122.820 0.094 0.000 1.940 92 A HA 0.054 4.373 4.320 -0.002 0.000 0.219 92 A C 2.456 180.110 177.584 0.117 0.000 1.176 92 A CA 2.460 54.589 52.037 0.153 0.000 0.631 92 A CB -1.157 17.941 19.000 0.162 0.000 0.814 92 A HN 0.897 nan 8.150 nan 0.000 0.446 93 A N -1.137 121.733 122.820 0.083 0.000 1.858 93 A HA -0.037 4.282 4.320 -0.002 0.000 0.216 93 A C 2.081 179.671 177.584 0.010 0.000 1.190 93 A CA 1.593 53.651 52.037 0.036 0.000 0.617 93 A CB -0.828 18.203 19.000 0.052 0.000 0.827 93 A HN 0.644 nan 8.150 nan 0.000 0.443 94 F N 0.718 120.624 119.950 -0.072 0.000 2.095 94 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 94 F C 2.309 178.034 175.800 -0.126 0.000 1.104 94 F CA 2.158 60.104 58.000 -0.091 0.000 1.232 94 F CB -0.237 38.713 39.000 -0.082 0.000 0.987 94 F HN 0.035 nan 8.300 nan 0.000 0.475 95 V N -0.903 119.061 119.914 0.083 0.000 2.407 95 V HA -0.342 3.777 4.120 -0.002 0.000 0.248 95 V C 2.687 178.654 176.094 -0.211 0.000 1.055 95 V CA 1.783 64.057 62.300 -0.045 0.000 1.049 95 V CB -1.014 30.815 31.823 0.011 0.000 0.662 95 V HN 0.713 nan 8.190 nan 0.000 0.455 96 c N 0.259 118.618 118.600 -0.401 0.000 2.422 96 c HA -0.167 4.402 4.570 -0.002 0.000 0.279 96 c C 2.363 176.119 174.090 -0.557 0.000 1.305 96 c CA 1.428 57.167 56.329 -0.984 0.000 1.757 96 c CB -1.181 40.790 42.510 -0.899 0.000 1.962 96 c HN 0.684 nan 8.230 nan 0.000 0.499 97 D N -0.627 119.539 120.400 -0.390 0.000 2.097 97 D HA -0.109 4.530 4.640 -0.002 0.000 0.197 97 D C 2.245 178.345 176.300 -0.333 0.000 0.984 97 D CA 1.750 55.544 54.000 -0.344 0.000 0.826 97 D CB -0.093 40.467 40.800 -0.400 0.000 0.973 97 D HN 0.538 nan 8.370 nan 0.000 0.460 98 c N 0.837 119.218 118.600 -0.365 0.000 2.413 98 c HA -0.137 4.432 4.570 -0.002 0.000 0.276 98 c C 2.127 176.124 174.090 -0.154 0.000 1.236 98 c CA 0.740 56.914 56.329 -0.257 0.000 1.735 98 c CB -0.760 41.650 42.510 -0.166 0.000 2.031 98 c HN 0.416 nan 8.230 nan 0.000 0.474 99 D N -0.145 120.129 120.400 -0.209 0.000 2.149 99 D HA -0.086 4.553 4.640 -0.002 0.000 0.201 99 D C 2.269 178.470 176.300 -0.163 0.000 0.972 99 D CA 0.756 54.570 54.000 -0.311 0.000 0.835 99 D CB -0.533 40.154 40.800 -0.189 0.000 0.966 99 D HN 0.481 nan 8.370 nan 0.000 0.476 100 R N 0.831 121.210 120.500 -0.202 0.000 2.080 100 R HA -0.116 4.223 4.340 -0.002 0.000 0.236 100 R C 2.040 178.266 176.300 -0.123 0.000 1.137 100 R CA 1.163 57.175 56.100 -0.147 0.000 0.943 100 R CB -0.471 29.736 30.300 -0.154 0.000 0.846 100 R HN 0.000 nan 8.270 nan 0.000 0.431 101 V N 1.239 121.073 119.914 -0.133 0.000 2.380 101 V HA -0.278 3.841 4.120 -0.002 0.000 0.251 101 V C 2.489 178.525 176.094 -0.097 0.000 1.063 101 V CA 2.039 64.276 62.300 -0.104 0.000 1.055 101 V CB -0.726 31.030 31.823 -0.111 0.000 0.657 101 V HN 0.604 nan 8.190 nan 0.000 0.455 102 A N -0.352 122.385 122.820 -0.139 0.000 1.897 102 A HA -0.005 4.314 4.320 -0.002 0.000 0.215 102 A C 2.423 179.732 177.584 -0.459 0.000 1.181 102 A CA 1.742 53.634 52.037 -0.240 0.000 0.620 102 A CB -0.715 18.042 19.000 -0.405 0.000 0.821 102 A HN 0.559 nan 8.150 nan 0.000 0.443 103 A N -0.007 122.609 122.820 -0.341 0.000 1.933 103 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 103 A C 2.105 179.581 177.584 -0.180 0.000 1.175 103 A CA 1.566 53.388 52.037 -0.359 0.000 0.628 103 A CB -0.577 18.316 19.000 -0.178 0.000 0.814 103 A HN 0.502 nan 8.150 nan 0.000 0.444 104 I N -1.264 119.244 120.570 -0.103 0.000 2.286 104 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 104 I C 2.677 178.794 176.117 -0.001 0.000 1.104 104 I CA 1.015 62.290 61.300 -0.041 0.000 1.397 104 I CB -0.428 37.550 38.000 -0.037 0.000 1.072 104 I HN 0.543 nan 8.210 nan 0.000 0.417 105 c N 0.961 119.571 118.600 0.017 0.000 2.432 105 c HA -0.218 4.351 4.570 -0.002 0.000 0.277 105 c C 2.817 177.007 174.090 0.166 0.000 1.249 105 c CA 0.710 57.091 56.329 0.086 0.000 1.725 105 c CB -1.045 41.534 42.510 0.114 0.000 2.028 105 c HN 0.416 nan 8.230 nan 0.000 0.477 106 F N 1.859 121.721 119.950 -0.147 0.000 2.120 106 F HA -0.088 4.438 4.527 -0.001 0.000 0.300 106 F C 2.607 178.322 175.800 -0.142 0.000 1.095 106 F CA 1.523 59.387 58.000 -0.226 0.000 1.249 106 F CB -1.395 37.325 39.000 -0.466 0.000 0.995 106 F HN 0.311 nan 8.300 nan 0.000 0.480 107 A N -0.536 122.340 122.820 0.094 0.000 2.121 107 A HA 0.074 4.393 4.320 -0.002 0.000 0.218 107 A C 2.426 180.032 177.584 0.037 0.000 1.154 107 A CA 1.519 53.583 52.037 0.044 0.000 0.679 107 A CB -1.250 17.760 19.000 0.017 0.000 0.795 107 A HN 0.393 nan 8.150 nan 0.000 0.458 108 G N -1.592 107.231 108.800 0.039 0.000 3.020 108 G HA2 0.454 4.413 3.960 -0.002 0.000 0.217 108 G HA3 0.454 4.413 3.960 -0.002 0.000 0.217 108 G C 0.479 175.394 174.900 0.027 0.000 1.144 108 G CA 0.681 45.798 45.100 0.028 0.000 0.760 108 G HN 0.727 nan 8.290 nan 0.000 0.548 109 A N 0.663 123.499 122.820 0.026 0.000 2.312 109 A HA 0.792 5.111 4.320 -0.002 0.000 0.328 109 A C -2.590 175.013 177.584 0.031 0.000 1.158 109 A CA -1.323 50.722 52.037 0.014 0.000 0.821 109 A CB 1.129 20.117 19.000 -0.020 0.000 1.170 109 A HN 0.092 nan 8.150 nan 0.000 0.490 110 P HA 0.251 nan 4.420 nan 0.000 0.277 110 P C -1.294 176.071 177.300 0.109 0.000 1.240 110 P CA 0.055 63.197 63.100 0.070 0.000 0.798 110 P CB 0.289 32.020 31.700 0.051 0.000 0.979 111 Y N 2.141 122.436 120.300 -0.009 0.000 2.434 111 Y HA 0.309 4.858 4.550 -0.001 0.000 0.341 111 Y C -0.287 175.656 175.900 0.071 0.000 0.965 111 Y CA -0.413 57.682 58.100 -0.008 0.000 1.205 111 Y CB 0.264 38.689 38.460 -0.057 0.000 1.121 111 Y HN 0.334 nan 8.280 nan 0.000 0.507 112 N N 6.584 125.229 118.700 -0.090 0.000 2.527 112 N HA 0.130 4.869 4.740 -0.002 0.000 0.236 112 N C 0.385 175.737 175.510 -0.263 0.000 0.999 112 N CA -0.548 52.437 53.050 -0.108 0.000 0.935 112 N CB 1.074 39.531 38.487 -0.050 0.000 1.132 112 N HN 0.630 nan 8.380 nan 0.000 0.511 113 K N 1.679 121.937 120.400 -0.237 0.000 2.144 113 K HA -0.333 3.986 4.320 -0.002 0.000 0.209 113 K C 1.405 177.861 176.600 -0.240 0.000 1.047 113 K CA 1.793 57.943 56.287 -0.229 0.000 0.927 113 K CB -0.114 32.335 32.500 -0.085 0.000 0.716 113 K HN 0.681 nan 8.250 nan 0.000 0.454 114 E N 0.980 121.060 120.200 -0.200 0.000 2.209 114 E HA -0.169 4.180 4.350 -0.002 0.000 0.196 114 E C 1.167 177.598 176.600 -0.282 0.000 0.993 114 E CA 1.174 57.460 56.400 -0.191 0.000 0.819 114 E CB -0.153 29.464 29.700 -0.138 0.000 0.745 114 E HN 0.217 nan 8.360 nan 0.000 0.477 115 N N 0.548 118.982 118.700 -0.442 0.000 2.314 115 N HA 0.170 4.909 4.740 -0.002 0.000 0.200 115 N C -0.306 174.656 175.510 -0.914 0.000 1.135 115 N CA 0.194 52.831 53.050 -0.688 0.000 0.835 115 N CB 0.316 38.260 38.487 -0.906 0.000 0.989 115 N HN 0.284 nan 8.380 nan 0.000 0.478 116 I N 1.000 121.209 120.570 -0.601 0.000 2.428 116 I HA 0.036 4.205 4.170 -0.002 0.000 0.289 116 I C 1.043 176.990 176.117 -0.283 0.000 1.019 116 I CA -0.413 60.632 61.300 -0.425 0.000 1.351 116 I CB 0.601 38.431 38.000 -0.285 0.000 1.412 116 I HN 0.172 nan 8.210 nan 0.000 0.513 117 N N 5.880 124.445 118.700 -0.226 0.000 2.669 117 N HA -0.178 4.561 4.740 -0.002 0.000 0.266 117 N C -0.510 174.916 175.510 -0.141 0.000 1.024 117 N CA -0.003 52.955 53.050 -0.153 0.000 0.766 117 N CB -0.326 38.086 38.487 -0.126 0.000 0.898 117 N HN 0.591 nan 8.380 nan 0.000 0.548 118 I N -2.171 118.304 120.570 -0.160 0.000 2.934 118 I HA 0.313 4.482 4.170 -0.002 0.000 0.315 118 I C 0.631 176.691 176.117 -0.095 0.000 0.997 118 I CA -0.721 60.497 61.300 -0.136 0.000 1.184 118 I CB 0.754 38.655 38.000 -0.166 0.000 1.400 118 I HN -0.038 nan 8.210 nan 0.000 0.549 119 D N 2.472 122.824 120.400 -0.079 0.000 2.545 119 D HA 0.020 4.659 4.640 -0.002 0.000 0.227 119 D C 1.508 177.771 176.300 -0.061 0.000 1.150 119 D CA 0.213 54.178 54.000 -0.059 0.000 1.046 119 D CB 0.216 40.986 40.800 -0.049 0.000 1.098 119 D HN 0.754 nan 8.370 nan 0.000 0.502 120 T N -0.627 113.887 114.554 -0.066 0.000 2.721 120 T HA -0.332 4.017 4.350 -0.002 0.000 0.268 120 T C 1.911 176.575 174.700 -0.059 0.000 1.038 120 T CA 2.024 64.081 62.100 -0.071 0.000 1.145 120 T CB -1.000 67.823 68.868 -0.075 0.000 0.858 120 T HN 0.397 nan 8.240 nan 0.000 0.459 121 T N 0.287 114.814 114.554 -0.046 0.000 2.849 121 T HA -0.170 4.179 4.350 -0.002 0.000 0.270 121 T C 2.123 176.803 174.700 -0.034 0.000 1.066 121 T CA 2.057 64.135 62.100 -0.036 0.000 1.130 121 T CB -1.170 67.681 68.868 -0.027 0.000 0.864 121 T HN 0.758 nan 8.240 nan 0.000 0.481 122 T N -0.919 113.614 114.554 -0.036 0.000 3.056 122 T HA 0.250 4.599 4.350 -0.002 0.000 0.241 122 T C 2.111 176.791 174.700 -0.034 0.000 1.006 122 T CA -0.388 61.693 62.100 -0.032 0.000 1.115 122 T CB -0.114 68.737 68.868 -0.030 0.000 0.939 122 T HN 0.257 nan 8.240 nan 0.000 0.462 123 R N 0.279 120.753 120.500 -0.043 0.000 2.236 123 R HA 0.247 4.586 4.340 -0.002 0.000 0.208 123 R C 0.453 176.728 176.300 -0.041 0.000 1.036 123 R CA 0.233 56.307 56.100 -0.044 0.000 1.001 123 R CB -0.413 29.852 30.300 -0.059 0.000 0.896 123 R HN 0.422 nan 8.270 nan 0.000 0.464 124 c N 0.000 118.569 118.600 -0.051 0.000 2.653 124 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 124 c CA 0.000 56.293 56.329 -0.060 0.000 1.963 124 c CB 0.000 42.442 42.510 -0.113 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568