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 1g2x_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLQQFKNMIQ cAGXTXRTWT AYINYGcYcG KGGSGTPVDK LDRccYTHDH DATA SEQUENCE cYNQADSIPG cNPNIKTYSY TcTQPNITcT RTADAcAKFL cDcDRTAAIc DATA SEQUENCE FASAPYNINN IMISASNScQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.540 175.510 0.050 0.000 1.280 1 N CA 0.000 53.010 53.050 -0.067 0.000 0.885 1 N CB 0.000 38.431 38.487 -0.094 0.000 1.341 2 L N -0.203 121.070 121.223 0.083 0.000 2.079 2 L HA 0.007 4.364 4.340 0.028 0.000 0.210 2 L C 2.187 179.070 176.870 0.021 0.000 1.081 2 L CA 1.947 56.873 54.840 0.144 0.000 0.752 2 L CB -0.810 41.304 42.059 0.093 0.000 0.896 2 L HN 0.726 nan 8.230 nan 0.000 0.433 3 Q N -0.774 118.992 119.800 -0.058 0.000 2.224 3 Q HA -0.210 4.147 4.340 0.028 0.000 0.203 3 Q C 2.065 178.028 176.000 -0.062 0.000 0.970 3 Q CA 1.505 57.243 55.803 -0.108 0.000 0.865 3 Q CB 0.087 28.776 28.738 -0.083 0.000 0.922 3 Q HN 0.671 nan 8.270 nan 0.000 0.445 4 Q N -1.220 118.554 119.800 -0.043 0.000 2.187 4 Q HA -0.081 4.276 4.340 0.028 0.000 0.199 4 Q C 1.738 177.728 176.000 -0.017 0.000 0.957 4 Q CA 0.710 56.481 55.803 -0.052 0.000 0.857 4 Q CB -0.053 28.501 28.738 -0.307 0.000 0.929 4 Q HN 0.255 nan 8.270 nan 0.000 0.453 5 F N 1.990 121.900 119.950 -0.067 0.000 2.163 5 F HA -0.066 4.479 4.527 0.030 0.000 0.297 5 F C 1.757 177.509 175.800 -0.080 0.000 1.094 5 F CA 1.258 59.226 58.000 -0.054 0.000 1.290 5 F CB 0.001 39.018 39.000 0.029 0.000 1.017 5 F HN -0.187 nan 8.300 nan 0.000 0.483 6 K N 0.376 120.618 120.400 -0.263 0.000 2.009 6 K HA -0.237 4.100 4.320 0.028 0.000 0.210 6 K C 1.882 178.386 176.600 -0.159 0.000 1.049 6 K CA 2.190 58.261 56.287 -0.361 0.000 0.929 6 K CB -0.533 31.612 32.500 -0.593 0.000 0.714 6 K HN 0.392 nan 8.250 nan 0.000 0.440 7 N N 0.299 118.956 118.700 -0.073 0.000 2.166 7 N HA -0.101 4.656 4.740 0.028 0.000 0.186 7 N C 1.859 177.393 175.510 0.040 0.000 1.019 7 N CA 0.910 53.983 53.050 0.038 0.000 0.856 7 N CB -0.001 38.561 38.487 0.125 0.000 0.993 7 N HN 0.132 nan 8.380 nan 0.000 0.426 8 M N 0.431 120.009 119.600 -0.036 0.000 2.149 8 M HA -0.160 4.337 4.480 0.028 0.000 0.261 8 M C 1.833 178.095 176.300 -0.064 0.000 1.064 8 M CA 1.340 56.614 55.300 -0.044 0.000 1.102 8 M CB -0.279 32.257 32.600 -0.107 0.000 1.369 8 M HN 0.218 nan 8.290 nan 0.000 0.408 9 I N -0.241 120.235 120.570 -0.157 0.000 2.179 9 I HA -0.340 3.847 4.170 0.028 0.000 0.242 9 I C 2.379 178.518 176.117 0.037 0.000 1.088 9 I CA 1.534 62.776 61.300 -0.096 0.000 1.357 9 I CB -0.466 37.468 38.000 -0.111 0.000 1.051 9 I HN 0.389 nan 8.210 nan 0.000 0.409 10 Q N -0.458 119.378 119.800 0.061 0.000 2.167 10 Q HA -0.232 4.125 4.340 0.028 0.000 0.202 10 Q C 2.484 178.521 176.000 0.062 0.000 0.970 10 Q CA 1.656 57.505 55.803 0.077 0.000 0.855 10 Q CB -0.274 28.518 28.738 0.090 0.000 0.911 10 Q HN 0.645 nan 8.270 nan 0.000 0.438 11 c N 0.031 118.669 118.600 0.064 0.000 2.442 11 c HA -0.072 4.515 4.570 0.028 0.000 0.279 11 c C 2.753 176.876 174.090 0.054 0.000 1.237 11 c CA 1.339 57.710 56.329 0.070 0.000 1.722 11 c CB -0.897 41.676 42.510 0.104 0.000 2.056 11 c HN 0.588 nan 8.230 nan 0.000 0.469 12 A N -0.543 122.303 122.820 0.043 0.000 2.067 12 A HA 0.437 4.774 4.320 0.028 0.000 0.217 12 A C 1.220 178.832 177.584 0.046 0.000 1.156 12 A CA 1.433 53.492 52.037 0.037 0.000 0.683 12 A CB -0.713 18.297 19.000 0.017 0.000 0.808 12 A HN 0.786 nan 8.150 nan 0.000 0.455 18 T N -2.002 112.524 114.554 -0.047 0.000 2.849 18 T HA 0.237 4.604 4.350 0.028 0.000 0.276 18 T C 1.494 176.277 174.700 0.138 0.000 0.971 18 T CA -0.647 61.488 62.100 0.058 0.000 0.949 18 T CB 0.538 69.394 68.868 -0.021 0.000 1.093 18 T HN 0.813 nan 8.240 nan 0.000 0.545 19 W N 0.502 121.849 121.300 0.080 0.000 2.374 19 W HA -0.150 4.526 4.660 0.027 0.000 0.288 19 W C 1.563 178.160 176.519 0.129 0.000 1.218 19 W CA 1.852 59.278 57.345 0.134 0.000 1.245 19 W CB -2.159 27.306 29.460 0.008 0.000 1.126 19 W HN 0.830 nan 8.180 nan 0.000 0.545 20 T N -0.335 113.709 114.554 -0.850 0.000 2.881 20 T HA -0.002 4.365 4.350 0.028 0.000 0.270 20 T C 2.158 176.634 174.700 -0.373 0.000 1.068 20 T CA 1.976 63.589 62.100 -0.813 0.000 1.131 20 T CB -0.766 67.587 68.868 -0.858 0.000 0.871 20 T HN 0.189 nan 8.240 nan 0.000 0.479 21 A N 0.890 123.474 122.820 -0.394 0.000 1.940 21 A HA -0.000 4.337 4.320 0.028 0.000 0.219 21 A C 1.938 179.294 177.584 -0.380 0.000 1.176 21 A CA 1.284 53.019 52.037 -0.503 0.000 0.631 21 A CB -0.992 17.454 19.000 -0.923 0.000 0.814 21 A HN 0.729 nan 8.150 nan 0.000 0.446 22 Y N -1.436 118.871 120.300 0.013 0.000 2.482 22 Y HA 0.273 4.840 4.550 0.028 0.000 0.270 22 Y C 1.812 177.780 175.900 0.113 0.000 1.152 22 Y CA -0.177 57.941 58.100 0.029 0.000 1.292 22 Y CB -0.315 38.058 38.460 -0.144 0.000 1.070 22 Y HN 0.219 nan 8.280 nan 0.000 0.528 23 I N 1.420 122.108 120.570 0.197 0.000 2.300 23 I HA -0.355 3.832 4.170 0.028 0.000 0.252 23 I C 0.468 176.676 176.117 0.151 0.000 1.119 23 I CA 1.774 63.185 61.300 0.185 0.000 1.384 23 I CB -0.025 38.018 38.000 0.071 0.000 1.062 23 I HN 0.446 nan 8.210 nan 0.000 0.426 24 N N -1.531 117.246 118.700 0.128 0.000 2.553 24 N HA 0.048 4.805 4.740 0.028 0.000 0.298 24 N C -0.772 174.804 175.510 0.110 0.000 1.596 24 N CA -0.518 52.588 53.050 0.094 0.000 0.910 24 N CB -0.242 38.272 38.487 0.044 0.000 1.336 24 N HN 0.143 nan 8.380 nan 0.000 0.497 25 Y N 0.986 121.295 120.300 0.015 0.000 2.352 25 Y HA 0.589 5.155 4.550 0.027 0.000 0.339 25 Y C 1.227 177.120 175.900 -0.012 0.000 0.992 25 Y CA 0.609 58.684 58.100 -0.041 0.000 1.100 25 Y CB 1.062 39.474 38.460 -0.080 0.000 1.192 25 Y HN 0.472 nan 8.280 nan 0.000 0.458 26 G N 2.735 111.261 108.800 -0.456 0.000 2.578 26 G HA2 -0.333 3.644 3.960 0.028 0.000 0.275 26 G HA3 -0.333 3.644 3.960 0.028 0.000 0.275 26 G C 0.727 175.596 174.900 -0.052 0.000 1.271 26 G CA 0.083 45.045 45.100 -0.230 0.000 0.941 26 G HN 0.891 nan 8.290 nan 0.000 0.564 27 c N -1.471 117.150 118.600 0.036 0.000 2.634 27 c HA 0.396 4.983 4.570 0.028 0.000 0.268 27 c C 2.002 175.949 174.090 -0.239 0.000 1.322 27 c CA 1.362 57.649 56.329 -0.070 0.000 1.737 27 c CB -1.100 41.395 42.510 -0.025 0.000 1.976 27 c HN 0.506 nan 8.230 nan 0.000 0.547 28 Y N -1.045 119.329 120.300 0.123 0.000 2.526 28 Y HA 0.251 4.813 4.550 0.021 0.000 0.265 28 Y C 1.582 177.583 175.900 0.169 0.000 1.092 28 Y CA -0.505 57.687 58.100 0.153 0.000 1.277 28 Y CB -0.420 38.170 38.460 0.216 0.000 1.228 28 Y HN 0.087 nan 8.280 nan 0.000 0.507 29 c N 2.269 121.063 118.600 0.324 0.000 2.648 29 c HA 0.529 5.116 4.570 0.028 0.000 0.415 29 c C 1.181 175.416 174.090 0.241 0.000 1.366 29 c CA 0.452 56.962 56.329 0.302 0.000 1.756 29 c CB -1.127 41.569 42.510 0.311 0.000 2.549 29 c HN 0.793 nan 8.230 nan 0.000 0.597 30 G N 3.237 112.189 108.800 0.254 0.000 2.661 30 G HA2 -0.028 3.949 3.960 0.028 0.000 0.685 30 G HA3 -0.028 3.949 3.960 0.028 0.000 0.685 30 G C -0.578 174.422 174.900 0.167 0.000 1.298 30 G CA -0.787 44.441 45.100 0.213 0.000 0.855 30 G HN 0.830 nan 8.290 nan 0.000 0.560 31 K N 0.856 121.341 120.400 0.140 0.000 2.455 31 K HA 0.480 4.817 4.320 0.028 0.000 0.269 31 K C 1.404 178.041 176.600 0.062 0.000 0.972 31 K CA 1.611 57.961 56.287 0.105 0.000 0.938 31 K CB 0.086 32.641 32.500 0.092 0.000 0.931 31 K HN 2.649 nan 8.250 nan 0.000 0.507 32 G N 0.283 109.109 108.800 0.042 0.000 2.749 32 G HA2 0.048 4.025 3.960 0.028 0.000 0.242 32 G HA3 0.048 4.025 3.960 0.028 0.000 0.242 32 G C -0.000 174.863 174.900 -0.061 0.000 1.364 32 G CA -0.092 45.004 45.100 -0.006 0.000 0.888 32 G HN 1.219 nan 8.290 nan 0.000 0.566 33 G N -2.160 106.527 108.800 -0.189 0.000 2.146 33 G HA2 0.703 4.680 3.960 0.028 0.000 0.261 33 G HA3 0.703 4.680 3.960 0.028 0.000 0.261 33 G C -0.585 173.962 174.900 -0.589 0.000 1.745 33 G CA 0.785 45.517 45.100 -0.614 0.000 0.905 33 G HN 2.646 nan 8.290 nan 0.000 0.746 34 S N 0.406 115.687 115.700 -0.699 0.000 2.550 34 S HA 1.043 5.530 4.470 0.028 0.000 0.270 34 S C 0.468 175.012 174.600 -0.093 0.000 1.145 34 S CA 0.243 58.319 58.200 -0.207 0.000 0.852 34 S CB 1.770 64.916 63.200 -0.091 0.000 1.119 34 S HN 2.923 nan 8.310 nan 0.000 0.465 35 G N 0.997 109.885 108.800 0.146 0.000 2.587 35 G HA2 0.043 4.020 3.960 0.028 0.000 0.212 35 G HA3 0.043 4.020 3.960 0.028 0.000 0.212 35 G C -0.473 174.602 174.900 0.292 0.000 1.327 35 G CA -0.383 44.814 45.100 0.161 0.000 0.898 35 G HN 1.326 nan 8.290 nan 0.000 0.551 36 T N 3.365 118.020 114.554 0.169 0.000 2.845 36 T HA 0.587 4.954 4.350 0.028 0.000 0.288 36 T C -2.265 172.512 174.700 0.129 0.000 0.980 36 T CA -0.420 61.732 62.100 0.087 0.000 1.071 36 T CB 1.594 70.469 68.868 0.013 0.000 0.941 36 T HN 0.477 nan 8.240 nan 0.000 0.487 37 P HA 0.055 nan 4.420 nan 0.000 0.267 37 P C 1.161 178.486 177.300 0.042 0.000 1.205 37 P CA -0.312 62.825 63.100 0.061 0.000 0.765 37 P CB 0.463 32.076 31.700 -0.145 0.000 0.828 38 V N -0.044 119.913 119.914 0.072 0.000 2.809 38 V HA -0.010 4.127 4.120 0.028 0.000 0.256 38 V C 0.526 176.637 176.094 0.029 0.000 1.080 38 V CA 1.482 63.797 62.300 0.025 0.000 1.102 38 V CB -1.165 30.648 31.823 -0.017 0.000 0.705 38 V HN 0.589 nan 8.190 nan 0.000 0.475 39 D N -2.461 117.979 120.400 0.066 0.000 0.000 39 D HA 0.170 4.827 4.640 0.028 0.000 0.000 39 D C 0.739 177.089 176.300 0.083 0.000 0.000 39 D CA -0.363 53.679 54.000 0.071 0.000 0.000 39 D CB 1.363 42.220 40.800 0.095 0.000 0.000 39 D HN -0.115 nan 8.370 nan 0.000 0.000 40 K N -0.849 119.593 120.400 0.070 0.000 2.000 40 K HA -0.217 4.120 4.320 0.028 0.000 0.218 40 K C 2.033 178.687 176.600 0.091 0.000 1.053 40 K CA 1.913 58.241 56.287 0.068 0.000 0.946 40 K CB -0.401 32.135 32.500 0.060 0.000 0.723 40 K HN 0.326 nan 8.250 nan 0.000 0.446 41 L N 1.888 123.155 121.223 0.074 0.000 2.013 41 L HA -0.240 4.117 4.340 0.028 0.000 0.212 41 L C 1.889 178.816 176.870 0.096 0.000 1.073 41 L CA 2.214 57.062 54.840 0.013 0.000 0.753 41 L CB -0.846 41.082 42.059 -0.218 0.000 0.890 41 L HN 0.305 nan 8.230 nan 0.000 0.432 42 D N -0.843 119.679 120.400 0.203 0.000 2.144 42 D HA -0.195 4.462 4.640 0.028 0.000 0.199 42 D C 2.371 178.800 176.300 0.215 0.000 0.984 42 D CA 1.033 55.194 54.000 0.268 0.000 0.834 42 D CB 0.017 40.977 40.800 0.267 0.000 0.955 42 D HN 0.296 nan 8.370 nan 0.000 0.465 43 R N -0.612 119.969 120.500 0.135 0.000 2.081 43 R HA -0.105 4.252 4.340 0.028 0.000 0.235 43 R C 2.555 178.980 176.300 0.208 0.000 1.131 43 R CA 1.346 57.505 56.100 0.100 0.000 0.960 43 R CB -0.438 29.890 30.300 0.046 0.000 0.856 43 R HN 0.278 nan 8.270 nan 0.000 0.436 44 c N -0.395 118.342 118.600 0.228 0.000 2.393 44 c HA -0.226 4.361 4.570 0.028 0.000 0.276 44 c C 2.882 177.195 174.090 0.371 0.000 1.215 44 c CA 0.591 57.103 56.329 0.305 0.000 1.743 44 c CB -0.988 41.821 42.510 0.498 0.000 2.044 44 c HN 0.656 nan 8.230 nan 0.000 0.464 45 c N -0.966 117.903 118.600 0.448 0.000 2.429 45 c HA -0.128 4.459 4.570 0.028 0.000 0.277 45 c C 2.520 176.787 174.090 0.295 0.000 1.262 45 c CA 1.088 57.674 56.329 0.428 0.000 1.733 45 c CB -1.677 41.081 42.510 0.414 0.000 2.010 45 c HN 0.716 nan 8.230 nan 0.000 0.483 46 Y N 2.161 122.509 120.300 0.081 0.000 2.081 46 Y HA -0.263 4.298 4.550 0.019 0.000 0.280 46 Y C 2.599 178.504 175.900 0.009 0.000 1.163 46 Y CA 2.408 60.420 58.100 -0.147 0.000 1.135 46 Y CB -0.838 37.386 38.460 -0.394 0.000 0.970 46 Y HN 0.255 nan 8.280 nan 0.000 0.498 47 T N 0.005 114.641 114.554 0.137 0.000 2.643 47 T HA -0.269 4.098 4.350 0.028 0.000 0.264 47 T C 1.848 176.525 174.700 -0.037 0.000 1.045 47 T CA 1.712 63.842 62.100 0.050 0.000 1.155 47 T CB -0.761 68.164 68.868 0.093 0.000 0.863 47 T HN 0.601 nan 8.240 nan 0.000 0.420 48 H N 0.868 119.871 119.070 -0.111 0.000 2.353 48 H HA -0.154 4.420 4.556 0.029 0.000 0.298 48 H C 2.193 177.351 175.328 -0.283 0.000 1.103 48 H CA 1.992 57.885 56.048 -0.259 0.000 1.293 48 H CB -0.324 29.217 29.762 -0.368 0.000 1.372 48 H HN 0.268 nan 8.280 nan 0.000 0.501 49 D N -0.141 120.130 120.400 -0.216 0.000 2.117 49 D HA -0.167 4.490 4.640 0.028 0.000 0.197 49 D C 2.127 178.271 176.300 -0.260 0.000 0.987 49 D CA 1.071 54.927 54.000 -0.239 0.000 0.829 49 D CB -0.448 40.282 40.800 -0.117 0.000 0.961 49 D HN 0.475 nan 8.370 nan 0.000 0.460 50 H N -0.828 118.096 119.070 -0.245 0.000 2.462 50 H HA -0.041 4.528 4.556 0.022 0.000 0.292 50 H C 2.247 177.518 175.328 -0.095 0.000 1.049 50 H CA 0.746 56.676 56.048 -0.196 0.000 1.334 50 H CB -0.423 29.164 29.762 -0.293 0.000 1.404 50 H HN 0.280 nan 8.280 nan 0.000 0.544 51 c N 0.473 119.057 118.600 -0.026 0.000 2.457 51 c HA -0.148 4.439 4.570 0.028 0.000 0.278 51 c C 2.542 176.743 174.090 0.186 0.000 1.309 51 c CA 0.305 56.644 56.329 0.017 0.000 1.735 51 c CB -1.216 41.174 42.510 -0.200 0.000 1.992 51 c HN 0.446 nan 8.230 nan 0.000 0.493 52 Y N 1.317 121.483 120.300 -0.224 0.000 2.242 52 Y HA -0.062 4.504 4.550 0.027 0.000 0.291 52 Y C 2.349 178.214 175.900 -0.059 0.000 1.137 52 Y CA 1.884 59.887 58.100 -0.161 0.000 1.181 52 Y CB -1.039 37.267 38.460 -0.256 0.000 0.989 52 Y HN 0.461 nan 8.280 nan 0.000 0.527 53 N N 0.100 118.862 118.700 0.103 0.000 2.084 53 N HA -0.183 4.574 4.740 0.028 0.000 0.190 53 N C 1.651 177.183 175.510 0.037 0.000 1.030 53 N CA 1.627 54.708 53.050 0.051 0.000 0.849 53 N CB -0.148 38.363 38.487 0.040 0.000 1.012 53 N HN 0.350 nan 8.380 nan 0.000 0.423 54 Q N -0.643 119.206 119.800 0.081 0.000 2.167 54 Q HA 0.042 4.399 4.340 0.028 0.000 0.202 54 Q C 1.989 177.894 176.000 -0.158 0.000 0.970 54 Q CA 1.259 57.078 55.803 0.026 0.000 0.855 54 Q CB -0.144 28.697 28.738 0.172 0.000 0.911 54 Q HN 0.506 nan 8.270 nan 0.000 0.438 55 A N 1.158 123.940 122.820 -0.064 0.000 2.024 55 A HA -0.232 4.105 4.320 0.028 0.000 0.220 55 A C 1.214 178.658 177.584 -0.234 0.000 1.164 55 A CA 1.852 53.740 52.037 -0.248 0.000 0.643 55 A CB -0.399 18.604 19.000 0.005 0.000 0.806 55 A HN 0.336 nan 8.150 nan 0.000 0.451 56 D N -0.653 119.660 120.400 -0.145 0.000 2.312 56 D HA -0.014 4.643 4.640 0.028 0.000 0.211 56 D C 1.645 177.869 176.300 -0.127 0.000 0.964 56 D CA 1.014 54.943 54.000 -0.117 0.000 0.877 56 D CB 0.021 40.778 40.800 -0.073 0.000 0.924 56 D HN 0.336 nan 8.370 nan 0.000 0.515 57 S N -0.081 115.523 115.700 -0.160 0.000 2.607 57 S HA 0.118 4.605 4.470 0.028 0.000 0.224 57 S C 0.676 175.171 174.600 -0.175 0.000 0.969 57 S CA 0.109 58.221 58.200 -0.147 0.000 0.927 57 S CB 0.042 63.158 63.200 -0.140 0.000 0.772 57 S HN 0.228 nan 8.310 nan 0.000 0.533 58 I N 2.470 122.910 120.570 -0.216 0.000 2.359 58 I HA 0.302 4.489 4.170 0.028 0.000 0.294 58 I C -2.565 173.475 176.117 -0.128 0.000 0.987 58 I CA -2.801 58.379 61.300 -0.200 0.000 1.225 58 I CB 1.287 39.123 38.000 -0.273 0.000 1.366 58 I HN -0.204 nan 8.210 nan 0.000 0.466 59 P HA 0.003 nan 4.420 nan 0.000 0.262 59 P C 0.590 177.855 177.300 -0.060 0.000 1.182 59 P CA 0.496 63.556 63.100 -0.067 0.000 0.761 59 P CB 0.423 32.091 31.700 -0.053 0.000 0.795 60 G N 2.300 111.070 108.800 -0.051 0.000 2.356 60 G HA2 -0.260 3.717 3.960 0.028 0.000 0.296 60 G HA3 -0.260 3.717 3.960 0.028 0.000 0.296 60 G C 0.025 174.896 174.900 -0.048 0.000 1.022 60 G CA -0.116 44.959 45.100 -0.042 0.000 0.961 60 G HN 0.742 nan 8.290 nan 0.000 0.510 61 c N 1.163 119.723 118.600 -0.067 0.000 2.321 61 c HA 0.666 5.253 4.570 0.028 0.000 0.323 61 c C -0.001 174.035 174.090 -0.092 0.000 1.191 61 c CA -1.336 54.946 56.329 -0.079 0.000 1.455 61 c CB 0.641 43.084 42.510 -0.112 0.000 2.083 61 c HN 0.577 nan 8.230 nan 0.000 0.442 62 N N 6.286 124.934 118.700 -0.087 0.000 2.479 62 N HA 0.349 5.106 4.740 0.028 0.000 0.261 62 N C -1.512 173.899 175.510 -0.165 0.000 0.979 62 N CA -1.616 51.370 53.050 -0.107 0.000 0.930 62 N CB 2.520 40.963 38.487 -0.073 0.000 1.172 62 N HN 0.390 nan 8.380 nan 0.000 0.499 63 P HA -0.143 nan 4.420 nan 0.000 0.216 63 P C 0.484 177.519 177.300 -0.442 0.000 1.150 63 P CA 1.338 64.075 63.100 -0.604 0.000 0.843 63 P CB 0.600 31.637 31.700 -1.104 0.000 0.787 64 N N -0.645 117.926 118.700 -0.215 0.000 2.395 64 N HA 0.068 4.825 4.740 0.028 0.000 0.175 64 N C 1.997 177.478 175.510 -0.050 0.000 1.029 64 N CA 0.671 53.682 53.050 -0.065 0.000 0.897 64 N CB -0.022 38.465 38.487 0.002 0.000 0.991 64 N HN 0.292 nan 8.380 nan 0.000 0.441 65 I N 0.296 120.828 120.570 -0.064 0.000 2.628 65 I HA -0.023 4.164 4.170 0.028 0.000 0.255 65 I C 0.805 176.892 176.117 -0.049 0.000 1.119 65 I CA 0.135 61.407 61.300 -0.047 0.000 1.448 65 I CB 0.023 37.999 38.000 -0.040 0.000 1.133 65 I HN -0.199 nan 8.210 nan 0.000 0.438 66 K N 3.029 123.400 120.400 -0.048 0.000 2.437 66 K HA 0.022 4.359 4.320 0.028 0.000 0.277 66 K C -0.483 176.095 176.600 -0.036 0.000 1.073 66 K CA 0.596 56.873 56.287 -0.017 0.000 1.105 66 K CB 0.083 32.594 32.500 0.018 0.000 0.881 66 K HN 0.047 nan 8.250 nan 0.000 0.475 67 T N 6.148 120.672 114.554 -0.050 0.000 2.744 67 T HA 0.322 4.689 4.350 0.028 0.000 0.291 67 T C -0.103 174.572 174.700 -0.042 0.000 0.957 67 T CA -0.368 61.654 62.100 -0.130 0.000 1.002 67 T CB 0.074 68.894 68.868 -0.081 0.000 0.919 67 T HN 0.389 nan 8.240 nan 0.000 0.468 68 Y N 0.170 120.518 120.300 0.080 0.000 2.732 68 Y HA 0.828 5.395 4.550 0.028 0.000 0.327 68 Y C 0.113 176.101 175.900 0.146 0.000 1.162 68 Y CA -1.521 56.635 58.100 0.093 0.000 1.238 68 Y CB 0.805 39.315 38.460 0.083 0.000 1.443 68 Y HN 0.342 nan 8.280 nan 0.000 0.584 69 S N 0.673 116.640 115.700 0.444 0.000 2.449 69 S HA 0.574 5.061 4.470 0.028 0.000 0.310 69 S C -1.570 173.292 174.600 0.438 0.000 1.096 69 S CA -0.721 57.664 58.200 0.309 0.000 1.095 69 S CB 0.315 63.608 63.200 0.156 0.000 1.007 69 S HN 0.712 nan 8.310 nan 0.000 0.474 70 Y N -0.491 119.927 120.300 0.197 0.000 2.656 70 Y HA 0.768 5.336 4.550 0.030 0.000 0.334 70 Y C -0.873 175.087 175.900 0.101 0.000 1.179 70 Y CA -0.939 57.258 58.100 0.161 0.000 1.050 70 Y CB 1.155 39.770 38.460 0.258 0.000 1.308 70 Y HN 0.491 nan 8.280 nan 0.000 0.456 71 T N 1.283 115.806 114.554 -0.051 0.000 2.900 71 T HA 0.565 4.932 4.350 0.028 0.000 0.295 71 T C -1.768 172.950 174.700 0.029 0.000 1.044 71 T CA -0.514 61.493 62.100 -0.156 0.000 0.995 71 T CB 1.216 70.050 68.868 -0.057 0.000 1.072 71 T HN 1.149 nan 8.240 nan 0.000 0.473 72 c N 3.425 122.023 118.600 -0.004 0.000 2.345 72 c HA 0.813 5.400 4.570 0.028 0.000 0.323 72 c C 0.051 174.166 174.090 0.042 0.000 1.276 72 c CA -0.154 56.228 56.329 0.090 0.000 1.543 72 c CB 0.206 42.802 42.510 0.144 0.000 2.211 72 c HN 0.951 nan 8.230 nan 0.000 0.493 73 T N 5.977 120.559 114.554 0.047 0.000 3.401 73 T HA 0.209 4.576 4.350 0.028 0.000 0.341 73 T C -0.221 174.500 174.700 0.035 0.000 1.674 73 T CA -0.008 62.110 62.100 0.030 0.000 1.600 73 T CB 0.149 69.031 68.868 0.024 0.000 0.974 73 T HN 0.851 nan 8.240 nan 0.000 0.672 74 Q N 3.389 123.213 119.800 0.039 0.000 2.859 74 Q HA -0.070 4.287 4.340 0.028 0.000 0.364 74 Q C -1.343 174.675 176.000 0.030 0.000 1.067 74 Q CA -0.010 55.816 55.803 0.038 0.000 1.162 74 Q CB 0.581 29.339 28.738 0.034 0.000 1.023 74 Q HN 0.387 nan 8.270 nan 0.000 0.415 75 P HA 0.081 nan 4.420 nan 0.000 0.254 75 P C -0.796 176.528 177.300 0.040 0.000 1.494 75 P CA 0.069 63.191 63.100 0.036 0.000 0.961 75 P CB 0.465 32.183 31.700 0.030 0.000 1.493 76 N N 1.028 119.753 118.700 0.042 0.000 2.473 76 N HA 0.357 5.114 4.740 0.028 0.000 0.291 76 N C -0.122 175.430 175.510 0.070 0.000 1.083 76 N CA -0.406 52.672 53.050 0.046 0.000 0.951 76 N CB 1.834 40.342 38.487 0.036 0.000 1.164 76 N HN 0.086 nan 8.380 nan 0.000 0.480 77 I N 0.868 121.482 120.570 0.073 0.000 2.474 77 I HA 0.266 4.453 4.170 0.028 0.000 0.294 77 I C -0.179 175.995 176.117 0.095 0.000 1.005 77 I CA -0.421 60.949 61.300 0.117 0.000 1.113 77 I CB 2.052 40.108 38.000 0.093 0.000 1.289 77 I HN 0.212 nan 8.210 nan 0.000 0.436 78 T N 4.369 119.005 114.554 0.138 0.000 2.881 78 T HA 0.286 4.653 4.350 0.028 0.000 0.291 78 T C -0.763 174.017 174.700 0.132 0.000 0.990 78 T CA -0.305 61.852 62.100 0.096 0.000 0.976 78 T CB 0.978 69.887 68.868 0.069 0.000 0.970 78 T HN 0.492 nan 8.240 nan 0.000 0.438 79 c N 3.507 122.147 118.600 0.068 0.000 2.303 79 c HA 0.384 4.971 4.570 0.028 0.000 0.341 79 c C 2.130 176.253 174.090 0.054 0.000 1.244 79 c CA -0.516 55.846 56.329 0.055 0.000 1.765 79 c CB -0.404 42.072 42.510 -0.058 0.000 2.379 79 c HN 1.077 nan 8.230 nan 0.000 0.530 80 T N 0.141 114.748 114.554 0.088 0.000 3.107 80 T HA 0.089 4.456 4.350 0.028 0.000 0.249 80 T C 0.723 175.456 174.700 0.054 0.000 1.096 80 T CA 0.046 62.183 62.100 0.063 0.000 1.012 80 T CB 0.071 68.977 68.868 0.064 0.000 0.977 80 T HN 0.570 nan 8.240 nan 0.000 0.527 81 R N 1.273 121.809 120.500 0.060 0.000 2.438 81 R HA 0.456 4.813 4.340 0.028 0.000 0.287 81 R C 0.371 176.690 176.300 0.032 0.000 1.077 81 R CA 0.142 56.274 56.100 0.053 0.000 1.034 81 R CB 0.990 31.332 30.300 0.070 0.000 0.993 81 R HN 0.209 nan 8.270 nan 0.000 0.459 82 T N 0.302 114.874 114.554 0.030 0.000 3.313 82 T HA 0.069 4.436 4.350 0.028 0.000 0.266 82 T C 1.547 176.260 174.700 0.022 0.000 0.987 82 T CA 0.581 62.694 62.100 0.022 0.000 1.086 82 T CB 0.171 69.049 68.868 0.017 0.000 1.159 82 T HN 0.595 nan 8.240 nan 0.000 0.450 83 A N 1.447 124.281 122.820 0.023 0.000 1.873 83 A HA 0.012 4.349 4.320 0.028 0.000 0.215 83 A C 1.251 178.848 177.584 0.021 0.000 1.186 83 A CA 1.030 53.078 52.037 0.019 0.000 0.616 83 A CB -0.460 18.550 19.000 0.017 0.000 0.823 83 A HN 0.385 nan 8.150 nan 0.000 0.442 84 D N 0.369 120.787 120.400 0.029 0.000 2.416 84 D HA 0.438 5.095 4.640 0.028 0.000 0.240 84 D C 1.274 177.597 176.300 0.038 0.000 1.250 84 D CA 0.541 54.561 54.000 0.033 0.000 0.967 84 D CB 0.824 41.652 40.800 0.046 0.000 1.059 84 D HN 0.231 nan 8.370 nan 0.000 0.512 85 A N 3.623 126.459 122.820 0.027 0.000 1.892 85 A HA -0.250 4.087 4.320 0.028 0.000 0.218 85 A C 2.549 180.167 177.584 0.056 0.000 1.188 85 A CA 1.601 53.659 52.037 0.035 0.000 0.631 85 A CB -0.956 18.048 19.000 0.007 0.000 0.822 85 A HN 0.732 nan 8.150 nan 0.000 0.447 86 c N -0.742 117.873 118.600 0.025 0.000 2.413 86 c HA 0.046 4.633 4.570 0.028 0.000 0.277 86 c C 3.149 177.296 174.090 0.095 0.000 1.228 86 c CA 1.484 57.830 56.329 0.029 0.000 1.731 86 c CB -1.451 41.054 42.510 -0.008 0.000 2.042 86 c HN 0.726 nan 8.230 nan 0.000 0.468 87 A N 0.550 123.425 122.820 0.092 0.000 1.873 87 A HA -0.262 4.075 4.320 0.028 0.000 0.218 87 A C 2.330 179.949 177.584 0.059 0.000 1.193 87 A CA 2.327 54.446 52.037 0.138 0.000 0.629 87 A CB -0.971 18.119 19.000 0.149 0.000 0.826 87 A HN 0.801 nan 8.150 nan 0.000 0.447 88 K N -1.585 118.845 120.400 0.050 0.000 2.020 88 K HA -0.213 4.124 4.320 0.028 0.000 0.212 88 K C 1.883 178.473 176.600 -0.017 0.000 1.050 88 K CA 1.959 58.248 56.287 0.004 0.000 0.929 88 K CB -0.393 32.128 32.500 0.035 0.000 0.714 88 K HN 0.415 nan 8.250 nan 0.000 0.443 89 F N 1.089 120.985 119.950 -0.089 0.000 2.095 89 F HA -0.239 4.304 4.527 0.026 0.000 0.298 89 F C 1.927 177.652 175.800 -0.127 0.000 1.104 89 F CA 1.176 59.120 58.000 -0.093 0.000 1.232 89 F CB -0.255 38.702 39.000 -0.071 0.000 0.987 89 F HN 0.045 nan 8.300 nan 0.000 0.475 90 L N -0.071 121.217 121.223 0.108 0.000 2.056 90 L HA -0.199 4.158 4.340 0.028 0.000 0.207 90 L C 2.724 179.414 176.870 -0.301 0.000 1.078 90 L CA 1.563 56.394 54.840 -0.014 0.000 0.749 90 L CB -1.341 40.769 42.059 0.085 0.000 0.901 90 L HN 0.503 nan 8.230 nan 0.000 0.433 91 c N -0.683 117.530 118.600 -0.645 0.000 2.425 91 c HA -0.165 4.422 4.570 0.028 0.000 0.277 91 c C 2.558 176.341 174.090 -0.511 0.000 1.280 91 c CA 0.870 56.530 56.329 -1.115 0.000 1.744 91 c CB -0.854 41.024 42.510 -1.053 0.000 1.989 91 c HN 0.543 nan 8.230 nan 0.000 0.491 92 D N -0.308 119.868 120.400 -0.373 0.000 2.097 92 D HA -0.111 4.546 4.640 0.028 0.000 0.197 92 D C 2.239 178.365 176.300 -0.289 0.000 0.984 92 D CA 1.683 55.502 54.000 -0.301 0.000 0.826 92 D CB -0.269 40.341 40.800 -0.318 0.000 0.973 92 D HN 0.559 nan 8.370 nan 0.000 0.460 93 c N 1.206 119.604 118.600 -0.338 0.000 2.388 93 c HA -0.175 4.412 4.570 0.028 0.000 0.277 93 c C 2.337 176.359 174.090 -0.114 0.000 1.210 93 c CA 0.646 56.828 56.329 -0.245 0.000 1.743 93 c CB -0.844 41.556 42.510 -0.184 0.000 2.047 93 c HN 0.380 nan 8.230 nan 0.000 0.458 94 D N -0.100 120.235 120.400 -0.108 0.000 2.104 94 D HA -0.145 4.512 4.640 0.028 0.000 0.194 94 D C 2.246 178.537 176.300 -0.015 0.000 0.994 94 D CA 1.184 55.126 54.000 -0.097 0.000 0.830 94 D CB -0.620 40.253 40.800 0.121 0.000 0.959 94 D HN 0.524 nan 8.370 nan 0.000 0.452 95 R N 0.378 120.816 120.500 -0.103 0.000 2.096 95 R HA -0.114 4.243 4.340 0.028 0.000 0.235 95 R C 1.944 178.183 176.300 -0.102 0.000 1.127 95 R CA 1.596 57.639 56.100 -0.094 0.000 0.968 95 R CB -0.232 30.001 30.300 -0.111 0.000 0.861 95 R HN 0.060 nan 8.270 nan 0.000 0.440 96 T N 0.620 115.098 114.554 -0.127 0.000 2.674 96 T HA -0.108 4.259 4.350 0.028 0.000 0.265 96 T C 1.826 176.425 174.700 -0.170 0.000 1.039 96 T CA 1.494 63.518 62.100 -0.126 0.000 1.150 96 T CB -0.358 68.431 68.868 -0.131 0.000 0.864 96 T HN 0.492 nan 8.240 nan 0.000 0.427 97 A N 1.594 124.265 122.820 -0.248 0.000 1.865 97 A HA 0.086 4.423 4.320 0.028 0.000 0.217 97 A C 2.675 179.799 177.584 -0.767 0.000 1.191 97 A CA 2.082 53.775 52.037 -0.573 0.000 0.623 97 A CB -1.311 17.244 19.000 -0.741 0.000 0.826 97 A HN 0.511 nan 8.150 nan 0.000 0.444 98 A N -0.113 122.472 122.820 -0.392 0.000 1.892 98 A HA -0.170 4.167 4.320 0.028 0.000 0.218 98 A C 2.157 179.657 177.584 -0.141 0.000 1.188 98 A CA 1.809 53.671 52.037 -0.292 0.000 0.631 98 A CB -0.694 18.221 19.000 -0.142 0.000 0.822 98 A HN 0.535 nan 8.150 nan 0.000 0.447 99 I N -1.256 119.253 120.570 -0.101 0.000 2.202 99 I HA -0.267 3.920 4.170 0.028 0.000 0.242 99 I C 2.686 178.808 176.117 0.008 0.000 1.091 99 I CA 1.165 62.447 61.300 -0.030 0.000 1.368 99 I CB -0.556 37.426 38.000 -0.029 0.000 1.058 99 I HN 0.543 nan 8.210 nan 0.000 0.410 100 c N 1.012 119.603 118.600 -0.014 0.000 2.401 100 c HA -0.239 4.348 4.570 0.028 0.000 0.276 100 c C 2.845 177.060 174.090 0.208 0.000 1.233 100 c CA 0.860 57.233 56.329 0.072 0.000 1.753 100 c CB -1.111 41.433 42.510 0.057 0.000 2.029 100 c HN 0.431 nan 8.230 nan 0.000 0.478 101 F N 1.587 121.477 119.950 -0.100 0.000 2.171 101 F HA -0.011 4.532 4.527 0.026 0.000 0.300 101 F C 2.571 178.358 175.800 -0.022 0.000 1.090 101 F CA 1.237 59.137 58.000 -0.167 0.000 1.293 101 F CB -1.507 37.216 39.000 -0.460 0.000 1.013 101 F HN 0.327 nan 8.300 nan 0.000 0.486 102 A N -1.037 121.895 122.820 0.187 0.000 1.929 102 A HA -0.088 4.249 4.320 0.028 0.000 0.216 102 A C 2.372 180.016 177.584 0.100 0.000 1.176 102 A CA 1.718 53.832 52.037 0.129 0.000 0.628 102 A CB -0.820 18.230 19.000 0.084 0.000 0.816 102 A HN 0.285 nan 8.150 nan 0.000 0.444 103 S N -0.378 115.375 115.700 0.089 0.000 2.470 103 S HA 0.382 4.869 4.470 0.028 0.000 0.225 103 S C 1.033 175.678 174.600 0.075 0.000 1.006 103 S CA 0.323 58.564 58.200 0.069 0.000 0.934 103 S CB -0.217 63.015 63.200 0.053 0.000 0.778 103 S HN 0.716 nan 8.310 nan 0.000 0.517 104 A N 3.403 126.281 122.820 0.096 0.000 2.354 104 A HA 0.533 4.870 4.320 0.028 0.000 0.269 104 A C -2.288 175.348 177.584 0.087 0.000 1.109 104 A CA -1.474 50.614 52.037 0.085 0.000 0.800 104 A CB -0.051 19.003 19.000 0.089 0.000 1.045 104 A HN 0.135 nan 8.150 nan 0.000 0.489 105 P HA 0.122 nan 4.420 nan 0.000 0.274 105 P C -1.372 175.990 177.300 0.104 0.000 1.231 105 P CA 0.119 63.273 63.100 0.090 0.000 0.790 105 P CB 0.482 32.225 31.700 0.072 0.000 0.951 106 Y N 2.457 122.745 120.300 -0.019 0.000 2.491 106 Y HA 0.230 4.798 4.550 0.029 0.000 0.334 106 Y C 0.173 176.118 175.900 0.075 0.000 0.969 106 Y CA -0.517 57.553 58.100 -0.051 0.000 1.241 106 Y CB 0.316 38.702 38.460 -0.123 0.000 1.105 106 Y HN 0.226 nan 8.280 nan 0.000 0.503 107 N N 8.318 127.053 118.700 0.059 0.000 2.521 107 N HA 0.097 4.854 4.740 0.028 0.000 0.236 107 N C 1.479 176.996 175.510 0.012 0.000 1.067 107 N CA 0.049 53.143 53.050 0.073 0.000 0.939 107 N CB 0.764 39.288 38.487 0.063 0.000 1.201 107 N HN 0.862 nan 8.380 nan 0.000 0.511 108 I N -0.619 119.996 120.570 0.073 0.000 2.657 108 I HA -0.267 3.920 4.170 0.028 0.000 0.261 108 I C 0.544 176.639 176.117 -0.036 0.000 1.212 108 I CA 1.250 62.592 61.300 0.070 0.000 1.453 108 I CB -0.326 37.755 38.000 0.135 0.000 1.092 108 I HN 0.099 nan 8.210 nan 0.000 0.452 109 N N 1.571 120.239 118.700 -0.054 0.000 2.459 109 N HA -0.086 4.671 4.740 0.028 0.000 0.181 109 N C 0.944 176.354 175.510 -0.165 0.000 1.046 109 N CA 0.745 53.747 53.050 -0.081 0.000 0.904 109 N CB -0.304 38.152 38.487 -0.052 0.000 0.964 109 N HN 0.435 nan 8.380 nan 0.000 0.444 110 N N 0.343 118.866 118.700 -0.295 0.000 2.251 110 N HA 0.177 4.935 4.740 0.028 0.000 0.217 110 N C -0.587 174.484 175.510 -0.731 0.000 1.124 110 N CA 0.022 52.759 53.050 -0.521 0.000 0.843 110 N CB 0.725 38.815 38.487 -0.662 0.000 1.024 110 N HN 0.280 nan 8.380 nan 0.000 0.501 111 I N 1.121 121.426 120.570 -0.442 0.000 2.342 111 I HA 0.171 4.358 4.170 0.028 0.000 0.291 111 I C 0.482 176.493 176.117 -0.177 0.000 1.010 111 I CA -0.256 60.875 61.300 -0.281 0.000 1.308 111 I CB 0.483 38.436 38.000 -0.078 0.000 1.400 111 I HN -0.027 nan 8.210 nan 0.000 0.488 112 M N 7.488 127.003 119.600 -0.142 0.000 3.044 112 M HA -0.162 4.335 4.480 0.028 0.000 0.177 112 M C 0.158 176.396 176.300 -0.104 0.000 1.219 112 M CA 0.553 55.797 55.300 -0.094 0.000 0.764 112 M CB -1.182 31.381 32.600 -0.061 0.000 1.242 112 M HN 0.734 nan 8.290 nan 0.000 0.731 113 I N -3.511 116.987 120.570 -0.121 0.000 4.541 113 I HA 0.157 4.344 4.170 0.028 0.000 0.337 113 I C 1.600 177.666 176.117 -0.086 0.000 1.338 113 I CA 0.308 61.544 61.300 -0.107 0.000 1.244 113 I CB 0.473 38.390 38.000 -0.138 0.000 1.417 113 I HN 0.404 nan 8.210 nan 0.000 0.501 114 S N 2.594 118.244 115.700 -0.082 0.000 2.392 114 S HA -0.162 4.325 4.470 0.028 0.000 0.232 114 S C 1.902 176.467 174.600 -0.059 0.000 1.041 114 S CA 1.440 59.596 58.200 -0.072 0.000 1.026 114 S CB -0.547 62.615 63.200 -0.062 0.000 0.845 114 S HN 0.617 nan 8.310 nan 0.000 0.465 115 A N 1.399 124.190 122.820 -0.048 0.000 2.275 115 A HA 0.467 4.804 4.320 0.028 0.000 0.212 115 A C 1.350 178.913 177.584 -0.035 0.000 1.201 115 A CA 0.278 52.293 52.037 -0.037 0.000 0.843 115 A CB -0.399 18.584 19.000 -0.030 0.000 0.873 115 A HN 0.686 nan 8.150 nan 0.000 0.492 116 S N 0.389 116.064 115.700 -0.041 0.000 2.652 116 S HA 0.135 4.622 4.470 0.028 0.000 0.267 116 S C 0.869 175.450 174.600 -0.031 0.000 1.201 116 S CA 0.129 58.308 58.200 -0.036 0.000 0.996 116 S CB 0.144 63.318 63.200 -0.043 0.000 1.054 116 S HN 0.487 nan 8.310 nan 0.000 0.561 117 N N 0.537 119.222 118.700 -0.026 0.000 2.520 117 N HA -0.115 4.642 4.740 0.028 0.000 0.185 117 N C 1.406 176.905 175.510 -0.018 0.000 1.068 117 N CA 1.110 54.148 53.050 -0.019 0.000 0.911 117 N CB -0.555 37.922 38.487 -0.016 0.000 0.961 117 N HN 0.634 nan 8.380 nan 0.000 0.446 118 S N -1.304 114.381 115.700 -0.026 0.000 2.461 118 S HA -0.002 4.485 4.470 0.028 0.000 0.228 118 S C 1.098 175.689 174.600 -0.014 0.000 1.005 118 S CA 0.115 58.301 58.200 -0.023 0.000 0.942 118 S CB -0.584 62.593 63.200 -0.038 0.000 0.776 118 S HN 0.422 nan 8.310 nan 0.000 0.514 119 c N 2.544 121.130 118.600 -0.023 0.000 2.470 119 c HA 0.473 5.060 4.570 0.028 0.000 0.311 119 c C 0.661 174.743 174.090 -0.014 0.000 1.387 119 c CA -0.895 55.421 56.329 -0.022 0.000 1.783 119 c CB -1.551 40.923 42.510 -0.060 0.000 2.416 119 c HN 0.511 nan 8.230 nan 0.000 0.558 120 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 120 Q HA 0.000 4.357 4.340 0.028 0.000 0.214 120 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 120 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481