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 3n1s_1_M DATA FIRST_RESID 2 DATA SEQUENCE AEETIFSKII RREIPSDIVY QDDLVTAFRD ISPQAPTHIL IIPNILIPTV DATA SEQUENCE NDVSAEHEQA LGRMITVAAK IAEQEGIAED GYRLIMNTNR HGGQEVYHIH DATA SEQUENCE MHLLGGRPLG PMLAH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.002 19.000 0.004 0.000 0.831 3 E N 2.308 122.514 120.200 0.011 0.000 2.319 3 E HA 0.554 4.903 4.350 -0.001 0.000 0.268 3 E C -0.315 176.305 176.600 0.033 0.000 1.050 3 E CA -0.576 55.834 56.400 0.016 0.000 0.878 3 E CB 1.056 30.760 29.700 0.006 0.000 1.066 3 E HN 0.561 nan 8.360 nan 0.000 0.406 4 E N 1.273 121.496 120.200 0.037 0.000 2.354 4 E HA 0.106 4.456 4.350 -0.001 0.000 0.269 4 E C -0.152 176.476 176.600 0.047 0.000 1.036 4 E CA -0.207 56.229 56.400 0.061 0.000 0.876 4 E CB 1.202 30.937 29.700 0.057 0.000 1.009 4 E HN 0.702 nan 8.360 nan 0.000 0.416 5 T N -0.584 114.006 114.554 0.059 0.000 2.897 5 T HA 0.232 4.581 4.350 -0.001 0.000 0.278 5 T C 1.245 175.936 174.700 -0.014 0.000 0.981 5 T CA -0.734 61.351 62.100 -0.024 0.000 0.973 5 T CB 0.741 69.515 68.868 -0.156 0.000 1.092 5 T HN 0.552 nan 8.240 nan 0.000 0.543 6 I N -0.151 120.385 120.570 -0.057 0.000 2.423 6 I HA -0.110 4.059 4.170 -0.001 0.000 0.254 6 I C 1.486 177.664 176.117 0.102 0.000 1.151 6 I CA 1.372 62.677 61.300 0.008 0.000 1.421 6 I CB -0.228 37.778 38.000 0.010 0.000 1.079 6 I HN 0.562 nan 8.210 nan 0.000 0.431 7 F N 0.715 120.585 119.950 -0.133 0.000 2.269 7 F HA -0.182 4.345 4.527 -0.001 0.000 0.301 7 F C 2.792 178.462 175.800 -0.216 0.000 1.082 7 F CA 0.995 58.843 58.000 -0.253 0.000 1.360 7 F CB -1.575 37.204 39.000 -0.368 0.000 1.041 7 F HN 0.092 nan 8.300 nan 0.000 0.512 8 S N -0.073 115.691 115.700 0.107 0.000 2.368 8 S HA -0.186 4.283 4.470 -0.001 0.000 0.225 8 S C 1.997 176.606 174.600 0.015 0.000 1.030 8 S CA 1.173 59.426 58.200 0.088 0.000 0.999 8 S CB -0.187 63.079 63.200 0.111 0.000 0.844 8 S HN 0.379 nan 8.310 nan 0.000 0.459 9 K N 0.640 121.037 120.400 -0.005 0.000 2.148 9 K HA 0.045 4.365 4.320 -0.001 0.000 0.204 9 K C 1.929 178.473 176.600 -0.093 0.000 1.050 9 K CA 0.950 57.215 56.287 -0.037 0.000 0.942 9 K CB -0.262 32.219 32.500 -0.031 0.000 0.724 9 K HN 0.356 nan 8.250 nan 0.000 0.446 10 I N 0.934 121.406 120.570 -0.162 0.000 2.202 10 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 10 I C 2.226 178.195 176.117 -0.246 0.000 1.091 10 I CA 1.262 62.375 61.300 -0.312 0.000 1.368 10 I CB -0.272 37.325 38.000 -0.670 0.000 1.058 10 I HN 0.085 nan 8.210 nan 0.000 0.410 11 I N 0.535 120.998 120.570 -0.179 0.000 2.208 11 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 11 I C 2.234 178.319 176.117 -0.054 0.000 1.097 11 I CA 1.535 62.784 61.300 -0.085 0.000 1.363 11 I CB -0.356 37.639 38.000 -0.008 0.000 1.051 11 I HN 0.153 nan 8.210 nan 0.000 0.413 12 R N 0.825 121.299 120.500 -0.043 0.000 2.319 12 R HA 0.123 4.462 4.340 -0.001 0.000 0.204 12 R C 0.187 176.462 176.300 -0.042 0.000 0.954 12 R CA -0.032 56.052 56.100 -0.028 0.000 1.066 12 R CB -0.036 30.257 30.300 -0.011 0.000 0.991 12 R HN 0.294 nan 8.270 nan 0.000 0.486 13 R N 0.228 120.689 120.500 -0.066 0.000 3.516 13 R HA -0.231 4.109 4.340 -0.001 0.000 0.271 13 R C 0.121 176.388 176.300 -0.053 0.000 1.098 13 R CA 0.922 56.982 56.100 -0.068 0.000 0.732 13 R CB -1.591 28.675 30.300 -0.056 0.000 1.152 13 R HN 0.475 nan 8.270 nan 0.000 0.455 14 E N 0.350 120.519 120.200 -0.051 0.000 2.299 14 E HA 0.016 4.366 4.350 -0.001 0.000 0.193 14 E C 1.116 177.691 176.600 -0.043 0.000 0.998 14 E CA 1.097 57.474 56.400 -0.039 0.000 0.851 14 E CB 0.135 29.817 29.700 -0.029 0.000 0.795 14 E HN 0.576 nan 8.360 nan 0.000 0.492 15 I N -2.183 118.351 120.570 -0.060 0.000 2.892 15 I HA 0.505 4.674 4.170 -0.001 0.000 0.306 15 I C -2.688 173.382 176.117 -0.078 0.000 1.078 15 I CA -3.041 58.223 61.300 -0.061 0.000 1.032 15 I CB 1.821 39.786 38.000 -0.059 0.000 1.229 15 I HN -0.316 nan 8.210 nan 0.000 0.435 16 P HA 0.343 nan 4.420 nan 0.000 0.272 16 P C -0.706 176.536 177.300 -0.095 0.000 1.223 16 P CA -0.031 63.027 63.100 -0.069 0.000 0.784 16 P CB 1.311 32.984 31.700 -0.046 0.000 0.923 17 S N -0.222 115.417 115.700 -0.101 0.000 2.595 17 S HA 0.139 4.608 4.470 -0.001 0.000 0.270 17 S C -1.482 173.085 174.600 -0.055 0.000 1.145 17 S CA -0.619 57.515 58.200 -0.109 0.000 0.825 17 S CB 1.068 64.112 63.200 -0.260 0.000 1.107 17 S HN 0.507 nan 8.310 nan 0.000 0.461 18 D N 2.072 122.472 120.400 0.001 0.000 2.517 18 D HA 0.308 4.948 4.640 -0.001 0.000 0.220 18 D C -0.534 175.810 176.300 0.074 0.000 1.158 18 D CA -0.145 53.872 54.000 0.029 0.000 0.992 18 D CB -0.423 40.396 40.800 0.033 0.000 1.058 18 D HN 0.382 nan 8.370 nan 0.000 0.516 19 I N 2.892 123.489 120.570 0.045 0.000 2.452 19 I HA -0.025 4.144 4.170 -0.001 0.000 0.287 19 I C 1.727 177.881 176.117 0.061 0.000 1.079 19 I CA -0.404 60.942 61.300 0.077 0.000 1.387 19 I CB 1.594 39.606 38.000 0.019 0.000 1.404 19 I HN 0.208 nan 8.210 nan 0.000 0.522 20 V N 4.581 124.548 119.914 0.088 0.000 3.565 20 V HA 0.219 4.339 4.120 -0.001 0.000 0.260 20 V C -0.086 176.092 176.094 0.140 0.000 1.231 20 V CA 0.254 62.602 62.300 0.080 0.000 1.100 20 V CB -0.441 31.416 31.823 0.056 0.000 0.807 20 V HN 0.702 nan 8.190 nan 0.000 0.454 21 Y N 0.431 120.731 120.300 -0.000 0.000 2.521 21 Y HA 0.641 5.190 4.550 -0.001 0.000 0.332 21 Y C -1.071 174.833 175.900 0.007 0.000 1.121 21 Y CA -0.662 57.436 58.100 -0.004 0.000 1.037 21 Y CB 1.666 40.116 38.460 -0.016 0.000 1.330 21 Y HN 0.270 nan 8.280 nan 0.000 0.452 22 Q N 4.562 124.058 119.800 -0.506 0.000 2.295 22 Q HA 0.430 4.769 4.340 -0.001 0.000 0.268 22 Q C -2.052 173.692 176.000 -0.426 0.000 1.010 22 Q CA -0.632 55.021 55.803 -0.251 0.000 0.856 22 Q CB 2.077 30.750 28.738 -0.108 0.000 1.349 22 Q HN 0.822 nan 8.270 nan 0.000 0.412 23 D N 0.778 121.099 120.400 -0.131 0.000 2.904 23 D HA 0.249 4.889 4.640 -0.001 0.000 0.290 23 D C -0.073 176.241 176.300 0.024 0.000 1.180 23 D CA -0.308 53.654 54.000 -0.064 0.000 1.065 23 D CB 0.264 41.088 40.800 0.039 0.000 1.386 23 D HN 0.374 nan 8.370 nan 0.000 0.599 24 D N -1.051 119.373 120.400 0.040 0.000 2.218 24 D HA -0.026 4.613 4.640 -0.001 0.000 0.204 24 D C 1.425 177.765 176.300 0.068 0.000 0.976 24 D CA 0.891 54.917 54.000 0.044 0.000 0.853 24 D CB 0.194 41.019 40.800 0.041 0.000 0.939 24 D HN 0.125 nan 8.370 nan 0.000 0.481 25 L N -0.617 120.662 121.223 0.094 0.000 2.500 25 L HA 0.162 4.501 4.340 -0.001 0.000 0.219 25 L C 0.528 177.470 176.870 0.120 0.000 1.057 25 L CA 0.327 55.228 54.840 0.102 0.000 0.854 25 L CB 0.393 42.510 42.059 0.097 0.000 1.078 25 L HN -0.134 nan 8.230 nan 0.000 0.480 26 V N -4.304 115.701 119.914 0.152 0.000 3.007 26 V HA 0.807 4.927 4.120 -0.001 0.000 0.311 26 V C -0.579 175.631 176.094 0.195 0.000 1.120 26 V CA -0.351 62.045 62.300 0.161 0.000 0.980 26 V CB 1.920 33.820 31.823 0.130 0.000 1.033 26 V HN 0.011 nan 8.190 nan 0.000 0.429 27 T N 2.522 117.176 114.554 0.165 0.000 2.861 27 T HA 0.867 5.217 4.350 -0.001 0.000 0.287 27 T C -0.339 174.466 174.700 0.175 0.000 1.003 27 T CA 0.023 62.231 62.100 0.180 0.000 0.977 27 T CB 1.535 70.482 68.868 0.132 0.000 0.996 27 T HN 1.494 nan 8.240 nan 0.000 0.448 28 A N 3.170 126.104 122.820 0.191 0.000 2.356 28 A HA 0.928 5.247 4.320 -0.001 0.000 0.310 28 A C -1.085 176.559 177.584 0.101 0.000 1.075 28 A CA -0.810 51.244 52.037 0.028 0.000 0.746 28 A CB 0.555 19.552 19.000 -0.004 0.000 1.221 28 A HN 0.800 nan 8.150 nan 0.000 0.443 29 F N -0.398 119.472 119.950 -0.132 0.000 2.631 29 F HA 0.719 5.246 4.527 -0.001 0.000 0.308 29 F C -0.169 175.545 175.800 -0.142 0.000 1.097 29 F CA -1.251 56.667 58.000 -0.136 0.000 0.952 29 F CB 1.196 40.086 39.000 -0.183 0.000 1.307 29 F HN 0.535 nan 8.300 nan 0.000 0.450 30 R N 1.648 122.162 120.500 0.024 0.000 2.537 30 R HA 0.069 4.408 4.340 -0.001 0.000 0.280 30 R C -0.317 175.936 176.300 -0.078 0.000 1.058 30 R CA -0.361 55.707 56.100 -0.054 0.000 1.057 30 R CB 0.335 30.635 30.300 -0.000 0.000 0.973 30 R HN 0.724 nan 8.270 nan 0.000 0.438 31 D N 2.456 122.719 120.400 -0.228 0.000 2.424 31 D HA -0.071 4.569 4.640 -0.001 0.000 0.244 31 D C 0.978 177.206 176.300 -0.120 0.000 1.134 31 D CA 0.193 54.022 54.000 -0.285 0.000 0.881 31 D CB 0.922 41.255 40.800 -0.778 0.000 1.191 31 D HN 0.489 nan 8.370 nan 0.000 0.445 32 I N 2.179 122.728 120.570 -0.035 0.000 2.676 32 I HA -0.153 4.017 4.170 -0.001 0.000 0.259 32 I C 0.853 176.967 176.117 -0.005 0.000 1.194 32 I CA 0.751 62.053 61.300 0.003 0.000 1.473 32 I CB 0.252 38.273 38.000 0.036 0.000 1.096 32 I HN 0.107 nan 8.210 nan 0.000 0.443 33 S N 2.186 117.871 115.700 -0.025 0.000 2.158 33 S HA 0.383 4.853 4.470 -0.001 0.000 0.160 33 S C -2.481 172.133 174.600 0.024 0.000 1.693 33 S CA -1.534 56.673 58.200 0.011 0.000 1.251 33 S CB 0.352 63.574 63.200 0.035 0.000 1.153 33 S HN 0.036 nan 8.310 nan 0.000 0.439 34 P HA 0.165 nan 4.420 nan 0.000 0.268 34 P C -0.038 177.412 177.300 0.249 0.000 1.204 34 P CA -0.043 63.155 63.100 0.164 0.000 0.768 34 P CB 0.731 32.498 31.700 0.112 0.000 0.842 35 Q N 0.582 120.638 119.800 0.427 0.000 2.319 35 Q HA 0.380 4.719 4.340 -0.001 0.000 0.209 35 Q C 0.494 176.517 176.000 0.039 0.000 0.884 35 Q CA 0.209 56.100 55.803 0.146 0.000 0.938 35 Q CB 0.914 29.688 28.738 0.061 0.000 1.098 35 Q HN 0.583 nan 8.270 nan 0.000 0.517 36 A N 0.634 123.487 122.820 0.055 0.000 2.609 36 A HA 0.537 4.857 4.320 -0.001 0.000 0.291 36 A C -2.324 175.291 177.584 0.053 0.000 1.096 36 A CA -1.144 50.902 52.037 0.016 0.000 0.684 36 A CB 0.938 19.911 19.000 -0.044 0.000 1.282 36 A HN -0.212 nan 8.150 nan 0.000 0.412 37 P HA -0.030 nan 4.420 nan 0.000 0.218 37 P C 0.431 177.756 177.300 0.042 0.000 1.148 37 P CA 1.551 64.673 63.100 0.036 0.000 0.822 37 P CB 0.170 31.884 31.700 0.023 0.000 0.784 38 T N -0.358 114.220 114.554 0.040 0.000 2.758 38 T HA 0.297 4.646 4.350 -0.001 0.000 0.285 38 T C -0.848 173.910 174.700 0.097 0.000 0.981 38 T CA -0.314 61.813 62.100 0.045 0.000 0.965 38 T CB 0.325 69.198 68.868 0.007 0.000 0.927 38 T HN 0.093 nan 8.240 nan 0.000 0.448 39 H N 3.455 122.520 119.070 -0.009 0.000 3.239 39 H HA 0.523 5.079 4.556 -0.001 0.000 0.320 39 H C -1.227 174.078 175.328 -0.039 0.000 1.074 39 H CA -0.616 55.435 56.048 0.004 0.000 1.553 39 H CB 0.405 30.185 29.762 0.031 0.000 1.752 39 H HN 0.475 nan 8.280 nan 0.000 0.513 40 I N 5.603 126.271 120.570 0.162 0.000 2.509 40 I HA 0.246 4.415 4.170 -0.001 0.000 0.293 40 I C -0.632 175.384 176.117 -0.169 0.000 1.020 40 I CA -0.868 60.387 61.300 -0.075 0.000 1.088 40 I CB 2.292 40.236 38.000 -0.094 0.000 1.267 40 I HN 0.395 nan 8.210 nan 0.000 0.430 41 L N 6.682 127.601 121.223 -0.506 0.000 2.289 41 L HA 0.559 4.899 4.340 -0.001 0.000 0.285 41 L C -0.662 175.835 176.870 -0.620 0.000 1.049 41 L CA -0.548 53.894 54.840 -0.663 0.000 0.804 41 L CB 1.289 42.660 42.059 -1.148 0.000 1.195 41 L HN 0.421 nan 8.230 nan 0.000 0.428 42 I N 5.246 125.616 120.570 -0.333 0.000 2.389 42 I HA 0.471 4.641 4.170 -0.001 0.000 0.288 42 I C -0.258 175.804 176.117 -0.091 0.000 0.999 42 I CA -0.453 60.731 61.300 -0.193 0.000 1.129 42 I CB 1.669 39.592 38.000 -0.128 0.000 1.288 42 I HN 0.516 nan 8.210 nan 0.000 0.444 43 I N 5.174 125.727 120.570 -0.028 0.000 2.828 43 I HA 0.727 4.896 4.170 -0.001 0.000 0.302 43 I C -2.832 173.378 176.117 0.155 0.000 1.101 43 I CA -2.473 58.884 61.300 0.096 0.000 1.031 43 I CB 2.778 40.814 38.000 0.059 0.000 1.231 43 I HN 0.182 nan 8.210 nan 0.000 0.427 44 P HA 0.208 nan 4.420 nan 0.000 0.275 44 P C -0.612 176.850 177.300 0.270 0.000 1.228 44 P CA -0.147 63.068 63.100 0.191 0.000 0.786 44 P CB 0.758 32.528 31.700 0.116 0.000 0.927 45 N N 0.706 119.515 118.700 0.182 0.000 2.459 45 N HA 0.016 4.755 4.740 -0.001 0.000 0.181 45 N C 0.621 176.236 175.510 0.174 0.000 1.046 45 N CA 0.828 53.981 53.050 0.171 0.000 0.904 45 N CB -0.209 38.345 38.487 0.112 0.000 0.964 45 N HN 0.390 nan 8.380 nan 0.000 0.444 46 I N 1.474 122.120 120.570 0.126 0.000 2.396 46 I HA 0.129 4.298 4.170 -0.001 0.000 0.292 46 I C 0.578 176.648 176.117 -0.078 0.000 0.999 46 I CA -0.769 60.564 61.300 0.055 0.000 1.310 46 I CB 1.043 39.073 38.000 0.049 0.000 1.404 46 I HN -0.037 nan 8.210 nan 0.000 0.496 47 L N 7.468 128.617 121.223 -0.124 0.000 2.500 47 L HA 0.218 4.558 4.340 -0.001 0.000 0.272 47 L C -0.490 176.187 176.870 -0.321 0.000 1.149 47 L CA 0.217 54.827 54.840 -0.385 0.000 0.897 47 L CB 0.013 41.993 42.059 -0.131 0.000 1.178 47 L HN 0.425 nan 8.230 nan 0.000 0.473 48 I N 7.113 127.419 120.570 -0.440 0.000 2.448 48 I HA 0.239 4.408 4.170 -0.001 0.000 0.281 48 I C -1.813 174.202 176.117 -0.170 0.000 1.027 48 I CA -1.710 59.431 61.300 -0.266 0.000 1.111 48 I CB 1.760 39.563 38.000 -0.329 0.000 1.236 48 I HN 0.407 nan 8.210 nan 0.000 0.452 49 P HA -0.089 nan 4.420 nan 0.000 0.215 49 P C 0.424 177.789 177.300 0.108 0.000 1.157 49 P CA 1.341 64.477 63.100 0.060 0.000 0.863 49 P CB 0.167 31.926 31.700 0.099 0.000 0.787 50 T N -6.193 108.405 114.554 0.073 0.000 2.865 50 T HA 0.322 4.671 4.350 -0.001 0.000 0.294 50 T C 0.863 175.574 174.700 0.019 0.000 1.119 50 T CA -0.739 61.400 62.100 0.065 0.000 1.007 50 T CB 0.989 69.932 68.868 0.125 0.000 1.225 50 T HN -0.299 nan 8.240 nan 0.000 0.515 51 V N 1.718 121.638 119.914 0.010 0.000 2.720 51 V HA -0.121 3.998 4.120 -0.001 0.000 0.256 51 V C 2.313 178.420 176.094 0.022 0.000 1.082 51 V CA 1.563 63.867 62.300 0.007 0.000 1.101 51 V CB -1.026 30.797 31.823 0.001 0.000 0.693 51 V HN 0.786 nan 8.190 nan 0.000 0.479 52 N N 0.512 119.230 118.700 0.031 0.000 2.520 52 N HA -0.113 4.626 4.740 -0.001 0.000 0.185 52 N C 1.058 176.591 175.510 0.038 0.000 1.068 52 N CA 1.045 54.116 53.050 0.034 0.000 0.911 52 N CB -0.156 38.352 38.487 0.035 0.000 0.961 52 N HN 0.551 nan 8.380 nan 0.000 0.446 53 D N 0.375 120.796 120.400 0.036 0.000 2.363 53 D HA 0.023 4.663 4.640 -0.001 0.000 0.214 53 D C 0.654 177.003 176.300 0.082 0.000 1.093 53 D CA -0.021 54.006 54.000 0.045 0.000 0.837 53 D CB 0.723 41.536 40.800 0.022 0.000 0.948 53 D HN 0.069 nan 8.370 nan 0.000 0.507 54 V N -0.122 119.843 119.914 0.086 0.000 3.003 54 V HA 0.599 4.719 4.120 -0.001 0.000 0.305 54 V C 0.394 176.633 176.094 0.241 0.000 1.078 54 V CA -0.562 61.866 62.300 0.213 0.000 1.083 54 V CB 1.460 33.359 31.823 0.127 0.000 1.039 54 V HN 0.119 nan 8.190 nan 0.000 0.481 55 S N 1.795 117.687 115.700 0.320 0.000 2.705 55 S HA 0.794 5.264 4.470 -0.001 0.000 0.280 55 S C 0.898 175.474 174.600 -0.039 0.000 1.174 55 S CA -0.285 57.944 58.200 0.048 0.000 0.823 55 S CB 1.108 64.285 63.200 -0.039 0.000 1.162 55 S HN 1.802 nan 8.310 nan 0.000 0.487 56 A N 1.093 123.877 122.820 -0.059 0.000 1.948 56 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 56 A C 2.004 179.532 177.584 -0.093 0.000 1.177 56 A CA 2.086 54.092 52.037 -0.051 0.000 0.636 56 A CB -1.477 17.499 19.000 -0.040 0.000 0.815 56 A HN 1.010 nan 8.150 nan 0.000 0.449 57 E N -1.090 118.986 120.200 -0.206 0.000 2.333 57 E HA -0.229 4.120 4.350 -0.001 0.000 0.198 57 E C 1.099 177.584 176.600 -0.191 0.000 1.007 57 E CA 1.277 57.545 56.400 -0.220 0.000 0.845 57 E CB -0.483 29.057 29.700 -0.268 0.000 0.766 57 E HN 0.777 nan 8.360 nan 0.000 0.507 58 H N 0.589 119.669 119.070 0.015 0.000 2.539 58 H HA 0.175 4.730 4.556 -0.001 0.000 0.269 58 H C 1.160 176.500 175.328 0.020 0.000 0.980 58 H CA 0.489 56.548 56.048 0.019 0.000 1.152 58 H CB 0.270 30.043 29.762 0.018 0.000 1.407 58 H HN 0.390 nan 8.280 nan 0.000 0.564 59 E N 0.919 121.177 120.200 0.096 0.000 2.110 59 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 59 E C 2.007 178.643 176.600 0.059 0.000 0.988 59 E CA 0.934 57.376 56.400 0.069 0.000 0.804 59 E CB 0.199 29.921 29.700 0.037 0.000 0.745 59 E HN 0.239 nan 8.360 nan 0.000 0.458 60 Q N 0.608 120.441 119.800 0.055 0.000 2.079 60 Q HA -0.109 4.231 4.340 -0.001 0.000 0.200 60 Q C 1.917 177.952 176.000 0.059 0.000 0.974 60 Q CA 1.696 57.528 55.803 0.048 0.000 0.840 60 Q CB -0.221 28.543 28.738 0.042 0.000 0.898 60 Q HN 0.251 nan 8.270 nan 0.000 0.430 61 A N -0.083 122.786 122.820 0.080 0.000 1.930 61 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 61 A C 2.042 179.664 177.584 0.065 0.000 1.175 61 A CA 1.305 53.391 52.037 0.082 0.000 0.627 61 A CB -0.670 18.392 19.000 0.104 0.000 0.815 61 A HN 0.443 nan 8.150 nan 0.000 0.443 62 L N -0.818 120.446 121.223 0.068 0.000 2.093 62 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 62 L C 2.821 179.710 176.870 0.032 0.000 1.085 62 L CA 0.983 55.851 54.840 0.048 0.000 0.755 62 L CB -0.745 41.348 42.059 0.056 0.000 0.904 62 L HN 0.475 nan 8.230 nan 0.000 0.435 63 G N -0.112 108.707 108.800 0.033 0.000 2.418 63 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.217 63 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.217 63 G C 1.698 176.603 174.900 0.010 0.000 1.158 63 G CA 0.674 45.786 45.100 0.021 0.000 0.771 63 G HN 0.183 nan 8.290 nan 0.000 0.545 64 R N 0.218 120.728 120.500 0.017 0.000 2.120 64 R HA 0.092 4.431 4.340 -0.001 0.000 0.234 64 R C 2.531 178.813 176.300 -0.031 0.000 1.123 64 R CA 1.341 57.442 56.100 0.002 0.000 0.975 64 R CB -0.529 29.792 30.300 0.035 0.000 0.866 64 R HN 0.420 nan 8.270 nan 0.000 0.446 65 M N -0.676 118.916 119.600 -0.013 0.000 2.108 65 M HA -0.161 4.319 4.480 -0.001 0.000 0.261 65 M C 1.951 178.218 176.300 -0.055 0.000 1.066 65 M CA 1.759 57.038 55.300 -0.034 0.000 1.107 65 M CB -0.260 32.337 32.600 -0.006 0.000 1.356 65 M HN 0.139 nan 8.290 nan 0.000 0.406 66 I N -0.520 120.032 120.570 -0.030 0.000 2.333 66 I HA -0.206 3.963 4.170 -0.001 0.000 0.246 66 I C 2.666 178.759 176.117 -0.040 0.000 1.106 66 I CA 1.569 62.857 61.300 -0.020 0.000 1.411 66 I CB -0.619 37.383 38.000 0.005 0.000 1.082 66 I HN 0.411 nan 8.210 nan 0.000 0.420 67 T N -1.376 113.150 114.554 -0.048 0.000 2.788 67 T HA -0.095 4.255 4.350 -0.001 0.000 0.268 67 T C 1.847 176.466 174.700 -0.135 0.000 1.044 67 T CA 1.067 63.129 62.100 -0.063 0.000 1.139 67 T CB -0.846 67.997 68.868 -0.042 0.000 0.867 67 T HN 0.120 nan 8.240 nan 0.000 0.454 68 V N 2.098 121.884 119.914 -0.213 0.000 2.427 68 V HA -0.036 4.083 4.120 -0.001 0.000 0.248 68 V C 3.251 179.166 176.094 -0.299 0.000 1.051 68 V CA 1.445 63.504 62.300 -0.403 0.000 1.048 68 V CB -1.415 30.057 31.823 -0.585 0.000 0.666 68 V HN 0.694 nan 8.190 nan 0.000 0.456 69 A N 0.152 122.854 122.820 -0.197 0.000 1.908 69 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 69 A C 2.447 179.901 177.584 -0.216 0.000 1.181 69 A CA 2.197 54.126 52.037 -0.181 0.000 0.627 69 A CB -0.801 18.143 19.000 -0.094 0.000 0.818 69 A HN 0.573 nan 8.150 nan 0.000 0.445 70 A N -0.204 122.538 122.820 -0.130 0.000 1.902 70 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 70 A C 2.144 179.651 177.584 -0.128 0.000 1.181 70 A CA 2.118 54.100 52.037 -0.091 0.000 0.623 70 A CB -0.486 18.510 19.000 -0.007 0.000 0.818 70 A HN 0.589 nan 8.150 nan 0.000 0.443 71 K N -0.306 120.012 120.400 -0.136 0.000 2.057 71 K HA -0.091 4.228 4.320 -0.001 0.000 0.207 71 K C 1.807 178.333 176.600 -0.124 0.000 1.049 71 K CA 1.686 57.904 56.287 -0.115 0.000 0.931 71 K CB -0.312 32.108 32.500 -0.133 0.000 0.714 71 K HN 0.507 nan 8.250 nan 0.000 0.440 72 I N 0.927 121.393 120.570 -0.173 0.000 2.252 72 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 72 I C 2.500 178.506 176.117 -0.185 0.000 1.102 72 I CA 0.962 62.171 61.300 -0.151 0.000 1.385 72 I CB -0.388 37.514 38.000 -0.162 0.000 1.064 72 I HN 0.258 nan 8.210 nan 0.000 0.414 73 A N 0.521 123.159 122.820 -0.304 0.000 1.917 73 A HA -0.302 4.018 4.320 -0.001 0.000 0.219 73 A C 2.326 179.795 177.584 -0.192 0.000 1.182 73 A CA 2.190 53.986 52.037 -0.402 0.000 0.633 73 A CB -0.709 17.749 19.000 -0.903 0.000 0.819 73 A HN 0.528 nan 8.150 nan 0.000 0.448 74 E N -0.374 119.750 120.200 -0.127 0.000 2.051 74 E HA -0.264 4.085 4.350 -0.001 0.000 0.192 74 E C 2.143 178.718 176.600 -0.042 0.000 0.991 74 E CA 1.457 57.825 56.400 -0.054 0.000 0.799 74 E CB -0.190 29.490 29.700 -0.033 0.000 0.748 74 E HN 0.781 nan 8.360 nan 0.000 0.449 75 Q N -0.198 119.573 119.800 -0.048 0.000 2.224 75 Q HA -0.118 4.222 4.340 -0.001 0.000 0.203 75 Q C 1.741 177.723 176.000 -0.029 0.000 0.970 75 Q CA 0.915 56.701 55.803 -0.028 0.000 0.865 75 Q CB 0.144 28.871 28.738 -0.018 0.000 0.922 75 Q HN 0.245 nan 8.270 nan 0.000 0.445 76 E N -0.533 119.637 120.200 -0.050 0.000 2.481 76 E HA 0.006 4.356 4.350 -0.001 0.000 0.195 76 E C 0.875 177.461 176.600 -0.024 0.000 1.047 76 E CA 0.654 57.030 56.400 -0.040 0.000 0.867 76 E CB 0.495 30.158 29.700 -0.061 0.000 0.858 76 E HN 0.489 nan 8.360 nan 0.000 0.513 77 G N 2.413 111.201 108.800 -0.021 0.000 2.176 77 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.252 77 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.252 77 G C 0.805 175.711 174.900 0.010 0.000 1.024 77 G CA 0.650 45.748 45.100 -0.003 0.000 0.755 77 G HN 0.469 nan 8.290 nan 0.000 0.507 78 I N -3.815 116.758 120.570 0.005 0.000 4.154 78 I HA 0.685 4.854 4.170 -0.001 0.000 0.334 78 I C 1.960 178.163 176.117 0.143 0.000 1.371 78 I CA 0.625 61.958 61.300 0.055 0.000 1.110 78 I CB 0.112 38.139 38.000 0.044 0.000 1.085 78 I HN 0.110 nan 8.210 nan 0.000 0.398 79 A N 1.737 124.618 122.820 0.101 0.000 1.902 79 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 79 A C 2.274 179.967 177.584 0.182 0.000 1.181 79 A CA 1.640 53.801 52.037 0.207 0.000 0.623 79 A CB -0.380 18.683 19.000 0.105 0.000 0.818 79 A HN 0.453 nan 8.150 nan 0.000 0.443 80 E N 0.246 120.503 120.200 0.096 0.000 2.028 80 E HA -0.141 4.209 4.350 -0.001 0.000 0.190 80 E C 1.591 178.217 176.600 0.044 0.000 0.984 80 E CA 1.310 57.744 56.400 0.056 0.000 0.800 80 E CB -0.421 29.300 29.700 0.035 0.000 0.758 80 E HN 0.547 nan 8.360 nan 0.000 0.448 81 D N -0.157 120.274 120.400 0.051 0.000 2.117 81 D HA 0.013 4.653 4.640 -0.001 0.000 0.198 81 D C 1.168 177.484 176.300 0.028 0.000 0.982 81 D CA 1.442 55.463 54.000 0.034 0.000 0.828 81 D CB 0.102 40.924 40.800 0.036 0.000 0.967 81 D HN 0.264 nan 8.370 nan 0.000 0.464 82 G N -0.771 108.078 108.800 0.082 0.000 2.371 82 G HA2 0.245 4.204 3.960 -0.001 0.000 0.663 82 G HA3 0.245 4.204 3.960 -0.001 0.000 0.663 82 G C -1.576 173.406 174.900 0.137 0.000 1.311 82 G CA -0.480 44.625 45.100 0.007 0.000 0.985 82 G HN 0.256 nan 8.290 nan 0.000 0.566 83 Y N -2.908 117.377 120.300 -0.025 0.000 2.732 83 Y HA 0.856 5.406 4.550 -0.000 0.000 0.342 83 Y C -0.777 175.104 175.900 -0.033 0.000 1.203 83 Y CA -1.218 56.864 58.100 -0.030 0.000 1.092 83 Y CB 0.987 39.431 38.460 -0.028 0.000 1.345 83 Y HN 0.853 nan 8.280 nan 0.000 0.458 84 R N 1.690 122.272 120.500 0.137 0.000 2.670 84 R HA 0.803 5.142 4.340 -0.001 0.000 0.289 84 R C -1.990 174.381 176.300 0.118 0.000 0.965 84 R CA -0.860 55.271 56.100 0.051 0.000 0.899 84 R CB 1.538 31.833 30.300 -0.007 0.000 1.173 84 R HN 0.861 nan 8.270 nan 0.000 0.456 85 L N 5.807 127.085 121.223 0.091 0.000 2.313 85 L HA 0.569 4.908 4.340 -0.001 0.000 0.283 85 L C -0.585 176.316 176.870 0.052 0.000 1.013 85 L CA -0.697 54.197 54.840 0.090 0.000 0.816 85 L CB 1.727 43.842 42.059 0.092 0.000 1.236 85 L HN 0.522 nan 8.230 nan 0.000 0.419 86 I N 3.738 124.353 120.570 0.075 0.000 2.569 86 I HA 0.451 4.620 4.170 -0.001 0.000 0.290 86 I C -0.759 175.425 176.117 0.111 0.000 1.088 86 I CA -0.411 60.925 61.300 0.060 0.000 1.047 86 I CB 2.498 40.503 38.000 0.008 0.000 1.237 86 I HN 0.613 nan 8.210 nan 0.000 0.421 87 M N 6.108 125.733 119.600 0.041 0.000 2.253 87 M HA 0.467 4.947 4.480 -0.001 0.000 0.314 87 M C -1.473 174.811 176.300 -0.027 0.000 1.019 87 M CA -0.394 54.900 55.300 -0.011 0.000 0.932 87 M CB 1.380 33.953 32.600 -0.045 0.000 1.606 87 M HN 0.424 nan 8.290 nan 0.000 0.430 88 N N 2.750 121.416 118.700 -0.058 0.000 2.421 88 N HA 0.485 5.225 4.740 -0.001 0.000 0.285 88 N C -1.389 174.077 175.510 -0.075 0.000 1.027 88 N CA -0.295 52.731 53.050 -0.040 0.000 0.918 88 N CB 1.969 40.453 38.487 -0.003 0.000 1.152 88 N HN 0.572 nan 8.380 nan 0.000 0.485 89 T N 2.311 116.851 114.554 -0.023 0.000 2.841 89 T HA 0.389 4.738 4.350 -0.001 0.000 0.285 89 T C 0.033 174.762 174.700 0.048 0.000 0.991 89 T CA -0.505 61.591 62.100 -0.007 0.000 0.966 89 T CB 0.936 69.810 68.868 0.009 0.000 0.962 89 T HN 0.484 nan 8.240 nan 0.000 0.438 90 N N 1.344 120.106 118.700 0.102 0.000 5.925 90 N HA -0.207 4.532 4.740 -0.001 0.000 0.361 90 N C 1.215 176.813 175.510 0.146 0.000 0.922 90 N CA 0.683 53.845 53.050 0.187 0.000 1.177 90 N CB -0.212 38.346 38.487 0.118 0.000 0.806 90 N HN 0.722 nan 8.380 nan 0.000 0.456 91 R N 0.156 120.727 120.500 0.117 0.000 2.075 91 R HA -0.053 4.287 4.340 -0.001 0.000 0.232 91 R C 1.681 178.105 176.300 0.208 0.000 1.126 91 R CA 1.600 57.782 56.100 0.137 0.000 0.963 91 R CB -0.287 30.072 30.300 0.100 0.000 0.858 91 R HN 0.529 nan 8.270 nan 0.000 0.435 92 H N -1.004 118.096 119.070 0.050 0.000 2.457 92 H HA 0.032 4.588 4.556 -0.001 0.000 0.294 92 H C 1.736 177.082 175.328 0.029 0.000 1.064 92 H CA 1.354 57.424 56.048 0.037 0.000 1.330 92 H CB -0.356 29.425 29.762 0.031 0.000 1.395 92 H HN 0.457 nan 8.280 nan 0.000 0.541 93 G N -1.199 107.692 108.800 0.150 0.000 2.683 93 G HA2 0.181 4.140 3.960 -0.001 0.000 0.213 93 G HA3 0.181 4.140 3.960 -0.001 0.000 0.213 93 G C 1.174 176.109 174.900 0.058 0.000 1.142 93 G CA 0.502 45.648 45.100 0.077 0.000 0.793 93 G HN 0.653 nan 8.290 nan 0.000 0.534 94 G N -0.614 108.235 108.800 0.081 0.000 2.137 94 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.237 94 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.237 94 G C 0.178 175.117 174.900 0.064 0.000 1.002 94 G CA 0.340 45.484 45.100 0.074 0.000 0.702 94 G HN 0.764 nan 8.290 nan 0.000 0.515 95 Q N -0.099 119.720 119.800 0.031 0.000 2.274 95 Q HA 0.378 4.717 4.340 -0.001 0.000 0.280 95 Q C 1.176 177.140 176.000 -0.060 0.000 1.047 95 Q CA 0.777 56.529 55.803 -0.084 0.000 0.907 95 Q CB 0.314 28.873 28.738 -0.299 0.000 1.171 95 Q HN 0.651 nan 8.270 nan 0.000 0.381 96 E N 2.180 122.362 120.200 -0.029 0.000 2.290 96 E HA 0.105 4.454 4.350 -0.001 0.000 0.199 96 E C -0.535 176.063 176.600 -0.003 0.000 0.912 96 E CA 0.080 56.512 56.400 0.053 0.000 0.924 96 E CB 0.985 30.734 29.700 0.082 0.000 0.901 96 E HN 0.342 nan 8.360 nan 0.000 0.487 97 V N 1.983 121.818 119.914 -0.131 0.000 2.370 97 V HA 0.147 4.267 4.120 -0.001 0.000 0.283 97 V C -0.976 174.953 176.094 -0.275 0.000 1.023 97 V CA -0.485 61.669 62.300 -0.244 0.000 0.857 97 V CB 0.605 32.038 31.823 -0.650 0.000 0.985 97 V HN 0.204 nan 8.190 nan 0.000 0.443 98 Y N 4.412 124.689 120.300 -0.039 0.000 2.930 98 Y HA 0.344 4.894 4.550 -0.001 0.000 0.386 98 Y C 0.513 176.460 175.900 0.078 0.000 1.185 98 Y CA -0.006 58.113 58.100 0.032 0.000 1.922 98 Y CB -0.381 38.084 38.460 0.009 0.000 2.006 98 Y HN 0.723 nan 8.280 nan 0.000 0.431 99 H N 0.597 119.680 119.070 0.022 0.000 3.017 99 H HA 0.401 4.956 4.556 -0.001 0.000 0.340 99 H C -0.247 175.233 175.328 0.252 0.000 1.014 99 H CA -1.220 54.899 56.048 0.118 0.000 1.341 99 H CB 0.963 30.803 29.762 0.131 0.000 1.739 99 H HN 0.338 nan 8.280 nan 0.000 0.506 100 I N 3.218 123.983 120.570 0.325 0.000 2.813 100 I HA 0.220 4.389 4.170 -0.001 0.000 0.287 100 I C -0.633 175.723 176.117 0.397 0.000 1.196 100 I CA 0.137 61.578 61.300 0.235 0.000 1.421 100 I CB 0.558 38.593 38.000 0.059 0.000 1.365 100 I HN 0.658 nan 8.210 nan 0.000 0.591 101 H N 4.515 123.648 119.070 0.104 0.000 3.094 101 H HA 0.386 4.942 4.556 -0.001 0.000 0.346 101 H C -1.942 173.346 175.328 -0.067 0.000 1.238 101 H CA -1.204 54.853 56.048 0.015 0.000 1.209 101 H CB 1.310 31.082 29.762 0.016 0.000 1.911 101 H HN 0.836 nan 8.280 nan 0.000 0.540 102 M N 3.177 122.745 119.600 -0.054 0.000 2.268 102 M HA 0.295 4.775 4.480 -0.001 0.000 0.344 102 M C -1.082 175.168 176.300 -0.084 0.000 1.106 102 M CA -0.580 54.684 55.300 -0.060 0.000 1.010 102 M CB 1.065 33.651 32.600 -0.022 0.000 1.649 102 M HN 0.631 nan 8.290 nan 0.000 0.443 103 H N 5.042 124.137 119.070 0.041 0.000 2.620 103 H HA 0.261 4.816 4.556 -0.001 0.000 0.313 103 H C -0.996 174.340 175.328 0.013 0.000 1.075 103 H CA -0.455 55.637 56.048 0.073 0.000 1.397 103 H CB 1.257 31.069 29.762 0.084 0.000 1.446 103 H HN 0.535 nan 8.280 nan 0.000 0.493 104 L N 5.565 126.850 121.223 0.104 0.000 2.265 104 L HA 0.332 4.671 4.340 -0.001 0.000 0.289 104 L C -1.296 175.591 176.870 0.029 0.000 1.033 104 L CA -0.265 54.599 54.840 0.040 0.000 0.814 104 L CB 0.368 42.395 42.059 -0.054 0.000 1.203 104 L HN 0.433 nan 8.230 nan 0.000 0.423 105 L N 5.792 127.024 121.223 0.015 0.000 2.362 105 L HA 0.990 5.329 4.340 -0.001 0.000 0.275 105 L C 0.334 177.223 176.870 0.032 0.000 0.998 105 L CA -0.195 54.617 54.840 -0.048 0.000 0.820 105 L CB 1.830 43.806 42.059 -0.139 0.000 1.270 105 L HN 0.810 nan 8.230 nan 0.000 0.415 106 G N -0.039 108.773 108.800 0.020 0.000 2.489 106 G HA2 0.504 4.463 3.960 -0.001 0.000 0.305 106 G HA3 0.504 4.463 3.960 -0.001 0.000 0.305 106 G C 0.066 174.983 174.900 0.030 0.000 1.311 106 G CA 0.211 45.343 45.100 0.054 0.000 0.813 106 G HN 0.864 nan 8.290 nan 0.000 0.480 107 G N -1.120 107.702 108.800 0.036 0.000 2.179 107 G HA2 0.166 4.125 3.960 -0.001 0.000 0.220 107 G HA3 0.166 4.125 3.960 -0.001 0.000 0.220 107 G C 0.247 175.158 174.900 0.018 0.000 0.990 107 G CA 1.179 46.294 45.100 0.024 0.000 0.646 107 G HN 1.816 nan 8.290 nan 0.000 0.517 108 R N -1.437 119.073 120.500 0.016 0.000 2.765 108 R HA 0.542 4.881 4.340 -0.001 0.000 0.277 108 R C -3.387 172.915 176.300 0.004 0.000 1.028 108 R CA -1.507 54.598 56.100 0.009 0.000 0.860 108 R CB -0.087 30.216 30.300 0.005 0.000 1.270 108 R HN 0.011 nan 8.270 nan 0.000 0.484 109 P HA 0.069 nan 4.420 nan 0.000 0.261 109 P C 0.090 177.382 177.300 -0.013 0.000 1.183 109 P CA -0.075 63.020 63.100 -0.008 0.000 0.761 109 P CB 0.497 32.192 31.700 -0.009 0.000 0.785 110 L N 1.860 123.072 121.223 -0.019 0.000 2.558 110 L HA 0.193 4.533 4.340 -0.001 0.000 0.225 110 L C 1.452 178.304 176.870 -0.030 0.000 1.128 110 L CA 0.575 55.399 54.840 -0.026 0.000 0.868 110 L CB -0.778 41.262 42.059 -0.031 0.000 1.006 110 L HN 0.750 nan 8.230 nan 0.000 0.454 111 G N 0.912 109.696 108.800 -0.027 0.000 2.593 111 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.237 111 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.237 111 G C -2.306 172.575 174.900 -0.031 0.000 1.312 111 G CA -0.549 44.535 45.100 -0.026 0.000 0.896 111 G HN 0.153 nan 8.290 nan 0.000 0.574 112 P HA 0.267 nan 4.420 nan 0.000 0.271 112 P C 1.063 178.338 177.300 -0.042 0.000 1.216 112 P CA 0.030 63.108 63.100 -0.036 0.000 0.771 112 P CB 0.868 32.548 31.700 -0.034 0.000 0.864 113 M N 2.838 122.410 119.600 -0.047 0.000 2.149 113 M HA -0.061 4.419 4.480 -0.001 0.000 0.261 113 M C -0.149 176.119 176.300 -0.052 0.000 1.064 113 M CA 1.834 57.105 55.300 -0.050 0.000 1.102 113 M CB 0.034 32.604 32.600 -0.049 0.000 1.369 113 M HN 0.292 nan 8.290 nan 0.000 0.408 114 L N -0.051 121.136 121.223 -0.060 0.000 2.409 114 L HA 0.587 4.927 4.340 -0.001 0.000 0.262 114 L C -0.334 176.493 176.870 -0.072 0.000 0.992 114 L CA -1.143 53.657 54.840 -0.068 0.000 0.817 114 L CB 1.942 43.946 42.059 -0.091 0.000 1.350 114 L HN 0.072 nan 8.230 nan 0.000 0.411 115 A N 0.814 123.605 122.820 -0.048 0.000 2.406 115 A HA 0.338 4.657 4.320 -0.001 0.000 0.243 115 A C -0.405 177.066 177.584 -0.188 0.000 1.082 115 A CA 0.163 52.191 52.037 -0.015 0.000 0.786 115 A CB -0.081 18.962 19.000 0.073 0.000 1.029 115 A HN 0.817 nan 8.150 nan 0.000 0.495 116 H N 0.000 119.057 119.070 -0.022 0.000 2.539 116 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 116 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 116 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 116 H HN 0.000 nan 8.280 nan 0.000 0.496