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 3etz_1_B DATA FIRST_RESID 4 DATA SEQUENCE AASLVGELQA LDAEYQNLAN QEEARFNEER AQADAARQAL AQNEQVYNEL DATA SEQUENCE SQRAQRLQAE ANTRFYKSQY QEAASKYEDA LKKLEAEMEQ QKAVISDFEK DATA SEQUENCE IQALRAGNLE HHHHH 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.583 177.584 -0.002 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 4 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 5 A N 0.628 123.447 122.820 -0.001 0.000 1.930 5 A HA 0.135 4.469 4.320 0.024 0.000 0.215 5 A C 2.241 179.825 177.584 0.000 0.000 1.176 5 A CA 2.236 54.273 52.037 -0.000 0.000 0.632 5 A CB -0.332 18.668 19.000 0.000 0.000 0.819 5 A HN 1.524 nan 8.150 nan 0.000 0.445 6 S N -0.870 114.830 115.700 0.000 0.000 2.461 6 S HA 0.038 4.522 4.470 0.024 0.000 0.228 6 S C 1.835 176.435 174.600 0.000 0.000 1.005 6 S CA 0.781 58.981 58.200 0.001 0.000 0.942 6 S CB -0.419 62.781 63.200 0.001 0.000 0.776 6 S HN 0.502 nan 8.310 nan 0.000 0.514 7 L N 1.168 122.390 121.223 -0.001 0.000 2.027 7 L HA -0.039 4.316 4.340 0.024 0.000 0.206 7 L C 2.205 179.074 176.870 -0.003 0.000 1.074 7 L CA 1.420 56.258 54.840 -0.003 0.000 0.745 7 L CB -0.516 41.541 42.059 -0.005 0.000 0.898 7 L HN 0.230 nan 8.230 nan 0.000 0.433 8 V N 0.097 120.010 119.914 -0.002 0.000 2.392 8 V HA -0.232 3.902 4.120 0.024 0.000 0.249 8 V C 2.630 178.724 176.094 0.001 0.000 1.059 8 V CA 1.832 64.131 62.300 -0.002 0.000 1.051 8 V CB -1.339 30.483 31.823 -0.001 0.000 0.658 8 V HN 0.643 nan 8.190 nan 0.000 0.455 9 G N -0.246 108.555 108.800 0.002 0.000 2.408 9 G HA2 -0.267 3.708 3.960 0.024 0.000 0.217 9 G HA3 -0.267 3.708 3.960 0.024 0.000 0.217 9 G C 1.498 176.401 174.900 0.006 0.000 1.150 9 G CA 0.926 46.029 45.100 0.005 0.000 0.776 9 G HN 0.549 nan 8.290 nan 0.000 0.542 10 E N 0.656 120.858 120.200 0.004 0.000 2.077 10 E HA -0.039 4.325 4.350 0.024 0.000 0.193 10 E C 2.442 179.044 176.600 0.004 0.000 0.989 10 E CA 0.752 57.154 56.400 0.004 0.000 0.800 10 E CB -0.481 29.220 29.700 0.002 0.000 0.746 10 E HN 0.424 nan 8.360 nan 0.000 0.452 11 L N 0.140 121.363 121.223 -0.001 0.000 2.141 11 L HA -0.171 4.184 4.340 0.024 0.000 0.209 11 L C 2.668 179.539 176.870 0.002 0.000 1.094 11 L CA 1.378 56.214 54.840 -0.005 0.000 0.763 11 L CB -0.444 41.608 42.059 -0.012 0.000 0.908 11 L HN 0.241 nan 8.230 nan 0.000 0.437 12 Q N -0.257 119.547 119.800 0.007 0.000 2.119 12 Q HA -0.143 4.211 4.340 0.024 0.000 0.201 12 Q C 2.466 178.479 176.000 0.023 0.000 0.972 12 Q CA 1.459 57.271 55.803 0.014 0.000 0.847 12 Q CB -0.190 28.556 28.738 0.013 0.000 0.903 12 Q HN 0.554 nan 8.270 nan 0.000 0.433 13 A N 0.850 123.683 122.820 0.020 0.000 1.898 13 A HA -0.118 4.216 4.320 0.024 0.000 0.216 13 A C 2.049 179.655 177.584 0.037 0.000 1.181 13 A CA 0.885 52.938 52.037 0.026 0.000 0.620 13 A CB -0.589 18.423 19.000 0.020 0.000 0.819 13 A HN 0.269 nan 8.150 nan 0.000 0.442 14 L N -0.581 120.660 121.223 0.031 0.000 2.083 14 L HA -0.209 4.145 4.340 0.024 0.000 0.209 14 L C 2.364 179.279 176.870 0.074 0.000 1.083 14 L CA 1.779 56.644 54.840 0.042 0.000 0.752 14 L CB -0.512 41.556 42.059 0.016 0.000 0.899 14 L HN 0.461 nan 8.230 nan 0.000 0.433 15 D N -0.081 120.353 120.400 0.057 0.000 2.117 15 D HA -0.168 4.486 4.640 0.024 0.000 0.198 15 D C 2.161 178.548 176.300 0.145 0.000 0.982 15 D CA 1.325 55.381 54.000 0.093 0.000 0.828 15 D CB 0.160 40.991 40.800 0.051 0.000 0.967 15 D HN 0.241 nan 8.370 nan 0.000 0.464 16 A N 0.428 123.303 122.820 0.091 0.000 1.902 16 A HA -0.183 4.151 4.320 0.024 0.000 0.217 16 A C 2.089 179.720 177.584 0.079 0.000 1.181 16 A CA 1.619 53.701 52.037 0.075 0.000 0.623 16 A CB -0.631 18.397 19.000 0.048 0.000 0.818 16 A HN 0.339 nan 8.150 nan 0.000 0.443 17 E N -1.658 118.593 120.200 0.085 0.000 2.110 17 E HA -0.210 4.154 4.350 0.024 0.000 0.193 17 E C 1.883 178.540 176.600 0.096 0.000 0.988 17 E CA 1.473 57.918 56.400 0.075 0.000 0.804 17 E CB -0.335 29.407 29.700 0.070 0.000 0.745 17 E HN 0.845 nan 8.360 nan 0.000 0.458 18 Y N 1.935 122.242 120.300 0.013 0.000 2.200 18 Y HA -0.217 4.348 4.550 0.024 0.000 0.290 18 Y C 2.321 178.233 175.900 0.020 0.000 1.137 18 Y CA 1.432 59.541 58.100 0.015 0.000 1.163 18 Y CB 0.092 38.561 38.460 0.015 0.000 0.988 18 Y HN -0.085 nan 8.280 nan 0.000 0.518 19 Q N 0.633 120.444 119.800 0.018 0.000 2.084 19 Q HA -0.235 4.119 4.340 0.024 0.000 0.202 19 Q C 2.073 178.006 176.000 -0.112 0.000 0.978 19 Q CA 1.666 57.419 55.803 -0.083 0.000 0.844 19 Q CB -0.895 27.875 28.738 0.053 0.000 0.898 19 Q HN 0.662 nan 8.270 nan 0.000 0.426 20 N N 0.557 119.227 118.700 -0.050 0.000 2.188 20 N HA -0.148 4.606 4.740 0.024 0.000 0.184 20 N C 1.910 177.379 175.510 -0.067 0.000 1.018 20 N CA 0.665 53.691 53.050 -0.041 0.000 0.858 20 N CB 0.097 38.578 38.487 -0.009 0.000 0.989 20 N HN 0.141 nan 8.380 nan 0.000 0.426 21 L N 1.616 122.785 121.223 -0.090 0.000 2.017 21 L HA -0.035 4.320 4.340 0.024 0.000 0.208 21 L C 2.393 179.184 176.870 -0.131 0.000 1.073 21 L CA 1.970 56.756 54.840 -0.090 0.000 0.745 21 L CB -0.978 41.039 42.059 -0.071 0.000 0.894 21 L HN 0.177 nan 8.230 nan 0.000 0.432 22 A N -0.499 122.170 122.820 -0.250 0.000 1.933 22 A HA -0.206 4.129 4.320 0.024 0.000 0.218 22 A C 2.091 179.607 177.584 -0.114 0.000 1.175 22 A CA 1.787 53.690 52.037 -0.225 0.000 0.628 22 A CB -0.784 17.997 19.000 -0.365 0.000 0.814 22 A HN 0.607 nan 8.150 nan 0.000 0.444 23 N N -0.216 118.426 118.700 -0.098 0.000 2.142 23 N HA -0.120 4.635 4.740 0.024 0.000 0.186 23 N C 1.861 177.361 175.510 -0.016 0.000 1.023 23 N CA 1.371 54.395 53.050 -0.044 0.000 0.852 23 N CB -0.322 38.145 38.487 -0.034 0.000 0.998 23 N HN 0.445 nan 8.380 nan 0.000 0.424 24 Q N 0.652 120.440 119.800 -0.020 0.000 2.123 24 Q HA -0.098 4.257 4.340 0.024 0.000 0.199 24 Q C 1.877 177.888 176.000 0.018 0.000 0.966 24 Q CA 0.892 56.696 55.803 0.000 0.000 0.845 24 Q CB -0.375 28.361 28.738 -0.003 0.000 0.907 24 Q HN 0.426 nan 8.270 nan 0.000 0.439 25 E N 1.379 121.583 120.200 0.006 0.000 2.051 25 E HA -0.222 4.142 4.350 0.024 0.000 0.192 25 E C 1.807 178.450 176.600 0.072 0.000 0.991 25 E CA 1.625 58.042 56.400 0.028 0.000 0.799 25 E CB -0.039 29.658 29.700 -0.006 0.000 0.748 25 E HN 0.264 nan 8.360 nan 0.000 0.449 26 E N -0.311 119.920 120.200 0.052 0.000 2.106 26 E HA -0.066 4.299 4.350 0.024 0.000 0.192 26 E C 1.794 178.486 176.600 0.154 0.000 0.984 26 E CA 1.351 57.815 56.400 0.107 0.000 0.806 26 E CB -0.426 29.306 29.700 0.052 0.000 0.750 26 E HN 0.331 nan 8.360 nan 0.000 0.458 27 A N 0.584 123.456 122.820 0.086 0.000 1.930 27 A HA -0.139 4.196 4.320 0.024 0.000 0.217 27 A C 2.193 179.819 177.584 0.070 0.000 1.175 27 A CA 1.697 53.774 52.037 0.066 0.000 0.627 27 A CB -0.531 18.488 19.000 0.032 0.000 0.815 27 A HN 0.194 nan 8.150 nan 0.000 0.443 28 R N -0.673 119.878 120.500 0.086 0.000 2.081 28 R HA -0.130 4.224 4.340 0.024 0.000 0.235 28 R C 1.737 178.109 176.300 0.120 0.000 1.131 28 R CA 2.044 58.194 56.100 0.083 0.000 0.960 28 R CB -1.048 29.302 30.300 0.084 0.000 0.856 28 R HN 0.475 nan 8.270 nan 0.000 0.436 29 F N 0.998 120.981 119.950 0.055 0.000 2.134 29 F HA -0.084 4.459 4.527 0.026 0.000 0.299 29 F C 1.479 177.350 175.800 0.118 0.000 1.097 29 F CA 2.148 60.213 58.000 0.109 0.000 1.264 29 F CB -0.523 38.529 39.000 0.086 0.000 1.001 29 F HN 0.174 nan 8.300 nan 0.000 0.479 30 N N -0.279 118.409 118.700 -0.020 0.000 2.166 30 N HA -0.231 4.523 4.740 0.024 0.000 0.186 30 N C 1.709 177.102 175.510 -0.195 0.000 1.019 30 N CA 1.109 54.075 53.050 -0.140 0.000 0.856 30 N CB -0.219 38.270 38.487 0.003 0.000 0.993 30 N HN 0.316 nan 8.380 nan 0.000 0.426 31 E N 1.658 121.787 120.200 -0.118 0.000 2.107 31 E HA -0.139 4.226 4.350 0.024 0.000 0.191 31 E C 1.399 177.893 176.600 -0.176 0.000 0.982 31 E CA 1.237 57.566 56.400 -0.117 0.000 0.809 31 E CB 0.039 29.705 29.700 -0.056 0.000 0.756 31 E HN 0.331 nan 8.360 nan 0.000 0.459 32 E N 0.047 120.145 120.200 -0.171 0.000 2.153 32 E HA -0.178 4.186 4.350 0.024 0.000 0.194 32 E C 2.148 178.433 176.600 -0.525 0.000 0.988 32 E CA 0.926 57.220 56.400 -0.175 0.000 0.811 32 E CB -0.151 29.582 29.700 0.054 0.000 0.746 32 E HN 0.168 nan 8.360 nan 0.000 0.466 33 R N 0.805 120.862 120.500 -0.739 0.000 2.075 33 R HA -0.106 4.249 4.340 0.024 0.000 0.232 33 R C 2.237 178.132 176.300 -0.675 0.000 1.126 33 R CA 1.239 56.649 56.100 -1.150 0.000 0.963 33 R CB -0.160 29.681 30.300 -0.765 0.000 0.858 33 R HN 0.146 nan 8.270 nan 0.000 0.435 34 A N 0.752 123.330 122.820 -0.403 0.000 1.902 34 A HA -0.210 4.124 4.320 0.024 0.000 0.217 34 A C 2.048 179.485 177.584 -0.245 0.000 1.181 34 A CA 1.454 53.334 52.037 -0.261 0.000 0.623 34 A CB -0.458 18.440 19.000 -0.171 0.000 0.818 34 A HN 0.498 nan 8.150 nan 0.000 0.443 35 Q N -0.688 118.961 119.800 -0.251 0.000 2.084 35 Q HA -0.093 4.261 4.340 0.024 0.000 0.202 35 Q C 2.411 178.285 176.000 -0.209 0.000 0.978 35 Q CA 1.445 57.136 55.803 -0.187 0.000 0.844 35 Q CB -0.377 28.275 28.738 -0.144 0.000 0.898 35 Q HN 0.693 nan 8.270 nan 0.000 0.426 36 A N 1.237 123.850 122.820 -0.345 0.000 1.898 36 A HA -0.203 4.131 4.320 0.024 0.000 0.216 36 A C 1.584 179.030 177.584 -0.230 0.000 1.181 36 A CA 1.650 53.502 52.037 -0.308 0.000 0.620 36 A CB -0.362 18.295 19.000 -0.571 0.000 0.819 36 A HN 0.228 nan 8.150 nan 0.000 0.442 37 D N 0.256 120.494 120.400 -0.270 0.000 2.117 37 D HA -0.059 4.596 4.640 0.024 0.000 0.197 37 D C 2.208 178.440 176.300 -0.114 0.000 0.987 37 D CA 1.511 55.411 54.000 -0.167 0.000 0.829 37 D CB -0.431 40.271 40.800 -0.163 0.000 0.961 37 D HN 0.421 nan 8.370 nan 0.000 0.460 38 A N 1.033 123.782 122.820 -0.118 0.000 1.902 38 A HA -0.027 4.307 4.320 0.024 0.000 0.217 38 A C 2.315 179.859 177.584 -0.066 0.000 1.181 38 A CA 2.114 54.102 52.037 -0.082 0.000 0.623 38 A CB -0.650 18.302 19.000 -0.080 0.000 0.818 38 A HN 0.234 nan 8.150 nan 0.000 0.443 39 A N -0.256 122.520 122.820 -0.074 0.000 1.902 39 A HA -0.146 4.189 4.320 0.024 0.000 0.217 39 A C 2.242 179.802 177.584 -0.040 0.000 1.181 39 A CA 1.474 53.480 52.037 -0.051 0.000 0.623 39 A CB -0.452 18.519 19.000 -0.049 0.000 0.818 39 A HN 0.541 nan 8.150 nan 0.000 0.443 40 R N -0.969 119.505 120.500 -0.044 0.000 2.081 40 R HA -0.177 4.178 4.340 0.024 0.000 0.235 40 R C 2.553 178.838 176.300 -0.024 0.000 1.131 40 R CA 1.738 57.821 56.100 -0.028 0.000 0.960 40 R CB -0.315 29.969 30.300 -0.027 0.000 0.856 40 R HN 0.754 nan 8.270 nan 0.000 0.436 41 Q N 0.055 119.837 119.800 -0.031 0.000 2.046 41 Q HA -0.127 4.228 4.340 0.024 0.000 0.200 41 Q C 2.035 178.024 176.000 -0.018 0.000 0.975 41 Q CA 1.649 57.438 55.803 -0.024 0.000 0.836 41 Q CB -0.038 28.682 28.738 -0.030 0.000 0.896 41 Q HN 0.381 nan 8.270 nan 0.000 0.428 42 A N 0.447 123.254 122.820 -0.021 0.000 1.930 42 A HA -0.158 4.177 4.320 0.024 0.000 0.217 42 A C 1.939 179.517 177.584 -0.009 0.000 1.175 42 A CA 1.153 53.182 52.037 -0.014 0.000 0.627 42 A CB -0.653 18.337 19.000 -0.018 0.000 0.815 42 A HN 0.472 nan 8.150 nan 0.000 0.443 43 L N -0.077 121.137 121.223 -0.014 0.000 2.017 43 L HA -0.052 4.302 4.340 0.024 0.000 0.208 43 L C 2.647 179.512 176.870 -0.008 0.000 1.073 43 L CA 2.306 57.137 54.840 -0.015 0.000 0.745 43 L CB -0.920 41.128 42.059 -0.020 0.000 0.894 43 L HN 0.324 nan 8.230 nan 0.000 0.432 44 A N -0.935 121.882 122.820 -0.006 0.000 1.908 44 A HA -0.315 4.019 4.320 0.024 0.000 0.218 44 A C 2.338 179.927 177.584 0.008 0.000 1.181 44 A CA 1.976 54.013 52.037 0.000 0.000 0.627 44 A CB -0.775 18.224 19.000 -0.002 0.000 0.818 44 A HN 0.699 nan 8.150 nan 0.000 0.445 45 Q N -0.180 119.624 119.800 0.007 0.000 2.119 45 Q HA -0.164 4.190 4.340 0.024 0.000 0.201 45 Q C 1.835 177.851 176.000 0.026 0.000 0.972 45 Q CA 1.780 57.592 55.803 0.013 0.000 0.847 45 Q CB -0.272 28.471 28.738 0.008 0.000 0.903 45 Q HN 0.826 nan 8.270 nan 0.000 0.433 46 N N -0.288 118.427 118.700 0.025 0.000 2.142 46 N HA -0.153 4.602 4.740 0.024 0.000 0.186 46 N C 1.491 177.044 175.510 0.071 0.000 1.023 46 N CA 1.175 54.251 53.050 0.044 0.000 0.852 46 N CB 0.048 38.550 38.487 0.024 0.000 0.998 46 N HN 0.323 nan 8.380 nan 0.000 0.424 47 E N 0.577 120.803 120.200 0.042 0.000 2.118 47 E HA -0.260 4.104 4.350 0.024 0.000 0.195 47 E C 1.900 178.560 176.600 0.099 0.000 0.992 47 E CA 0.885 57.321 56.400 0.059 0.000 0.804 47 E CB -0.018 29.694 29.700 0.020 0.000 0.741 47 E HN 0.265 nan 8.360 nan 0.000 0.458 48 Q N 0.884 120.722 119.800 0.064 0.000 2.050 48 Q HA -0.127 4.227 4.340 0.024 0.000 0.202 48 Q C 2.146 178.181 176.000 0.058 0.000 0.980 48 Q CA 1.343 57.177 55.803 0.052 0.000 0.840 48 Q CB -0.289 28.468 28.738 0.031 0.000 0.898 48 Q HN 0.114 nan 8.270 nan 0.000 0.424 49 V N 0.194 120.149 119.914 0.068 0.000 2.343 49 V HA -0.257 3.877 4.120 0.024 0.000 0.247 49 V C 2.018 178.158 176.094 0.077 0.000 1.051 49 V CA 2.065 64.402 62.300 0.062 0.000 1.036 49 V CB -0.801 31.064 31.823 0.070 0.000 0.654 49 V HN 0.486 nan 8.190 nan 0.000 0.451 50 Y N 1.710 122.011 120.300 0.002 0.000 2.128 50 Y HA -0.255 4.310 4.550 0.024 0.000 0.284 50 Y C 2.556 178.449 175.900 -0.013 0.000 1.154 50 Y CA 2.138 60.238 58.100 0.001 0.000 1.149 50 Y CB -0.211 38.252 38.460 0.005 0.000 0.976 50 Y HN 0.316 nan 8.280 nan 0.000 0.505 51 N N 0.514 119.283 118.700 0.115 0.000 2.084 51 N HA -0.170 4.584 4.740 0.024 0.000 0.190 51 N C 1.703 177.168 175.510 -0.074 0.000 1.030 51 N CA 1.862 54.925 53.050 0.023 0.000 0.849 51 N CB -0.475 38.053 38.487 0.068 0.000 1.012 51 N HN 0.552 nan 8.380 nan 0.000 0.423 52 E N 0.102 120.268 120.200 -0.056 0.000 2.051 52 E HA -0.112 4.252 4.350 0.024 0.000 0.192 52 E C 1.587 178.091 176.600 -0.160 0.000 0.991 52 E CA 0.691 57.041 56.400 -0.083 0.000 0.799 52 E CB -0.023 29.647 29.700 -0.051 0.000 0.748 52 E HN 0.087 nan 8.360 nan 0.000 0.449 53 L N 0.542 121.649 121.223 -0.194 0.000 2.156 53 L HA -0.069 4.286 4.340 0.024 0.000 0.208 53 L C 2.215 178.859 176.870 -0.376 0.000 1.095 53 L CA 1.400 56.052 54.840 -0.314 0.000 0.770 53 L CB -0.494 41.444 42.059 -0.203 0.000 0.914 53 L HN -0.028 nan 8.230 nan 0.000 0.439 54 S N -1.134 114.340 115.700 -0.376 0.000 2.383 54 S HA -0.218 4.266 4.470 0.024 0.000 0.227 54 S C 1.857 176.321 174.600 -0.227 0.000 1.026 54 S CA 0.985 58.969 58.200 -0.360 0.000 0.981 54 S CB -0.106 62.830 63.200 -0.441 0.000 0.818 54 S HN 0.507 nan 8.310 nan 0.000 0.472 55 Q N 1.226 120.912 119.800 -0.189 0.000 2.050 55 Q HA -0.123 4.231 4.340 0.024 0.000 0.202 55 Q C 2.360 178.272 176.000 -0.147 0.000 0.980 55 Q CA 1.183 56.908 55.803 -0.129 0.000 0.840 55 Q CB -0.100 28.580 28.738 -0.097 0.000 0.898 55 Q HN 0.417 nan 8.270 nan 0.000 0.424 56 R N -0.285 120.082 120.500 -0.222 0.000 2.083 56 R HA -0.165 4.189 4.340 0.024 0.000 0.237 56 R C 2.156 178.305 176.300 -0.251 0.000 1.137 56 R CA 1.480 57.420 56.100 -0.267 0.000 0.951 56 R CB -0.380 29.648 30.300 -0.453 0.000 0.851 56 R HN 0.329 nan 8.270 nan 0.000 0.434 57 A N 0.544 123.181 122.820 -0.305 0.000 1.933 57 A HA -0.197 4.137 4.320 0.024 0.000 0.218 57 A C 2.051 179.602 177.584 -0.055 0.000 1.175 57 A CA 1.408 53.357 52.037 -0.147 0.000 0.628 57 A CB -0.411 18.528 19.000 -0.101 0.000 0.814 57 A HN 0.511 nan 8.150 nan 0.000 0.444 58 Q N -1.068 118.689 119.800 -0.073 0.000 2.079 58 Q HA -0.166 4.188 4.340 0.024 0.000 0.200 58 Q C 2.377 178.372 176.000 -0.008 0.000 0.974 58 Q CA 1.586 57.368 55.803 -0.034 0.000 0.840 58 Q CB -0.178 28.534 28.738 -0.044 0.000 0.898 58 Q HN 0.709 nan 8.270 nan 0.000 0.430 59 R N 0.733 121.224 120.500 -0.015 0.000 2.075 59 R HA -0.124 4.230 4.340 0.024 0.000 0.232 59 R C 2.163 178.506 176.300 0.071 0.000 1.126 59 R CA 0.968 57.078 56.100 0.017 0.000 0.963 59 R CB -0.190 30.115 30.300 0.008 0.000 0.858 59 R HN 0.211 nan 8.270 nan 0.000 0.435 60 L N 0.562 121.838 121.223 0.088 0.000 2.012 60 L HA -0.236 4.119 4.340 0.024 0.000 0.210 60 L C 2.756 179.734 176.870 0.180 0.000 1.073 60 L CA 1.572 56.532 54.840 0.201 0.000 0.748 60 L CB -0.493 41.649 42.059 0.139 0.000 0.891 60 L HN 0.293 nan 8.230 nan 0.000 0.431 61 Q N 0.028 119.887 119.800 0.098 0.000 2.084 61 Q HA -0.156 4.198 4.340 0.024 0.000 0.202 61 Q C 2.165 178.195 176.000 0.051 0.000 0.978 61 Q CA 2.065 57.913 55.803 0.074 0.000 0.844 61 Q CB -0.264 28.501 28.738 0.046 0.000 0.898 61 Q HN 0.444 nan 8.270 nan 0.000 0.426 62 A N 0.104 122.945 122.820 0.036 0.000 1.969 62 A HA -0.151 4.183 4.320 0.024 0.000 0.218 62 A C 1.806 179.392 177.584 0.003 0.000 1.169 62 A CA 1.532 53.578 52.037 0.016 0.000 0.635 62 A CB -0.400 18.605 19.000 0.009 0.000 0.810 62 A HN 0.526 nan 8.150 nan 0.000 0.445 63 E N -0.291 119.915 120.200 0.009 0.000 2.230 63 E HA 0.100 4.464 4.350 0.024 0.000 0.192 63 E C 2.225 178.748 176.600 -0.128 0.000 0.987 63 E CA 0.438 56.805 56.400 -0.055 0.000 0.841 63 E CB -0.228 29.437 29.700 -0.059 0.000 0.783 63 E HN 0.589 nan 8.360 nan 0.000 0.481 64 A N 2.468 125.260 122.820 -0.047 0.000 1.896 64 A HA -0.308 4.027 4.320 0.024 0.000 0.220 64 A C 1.862 179.396 177.584 -0.084 0.000 1.206 64 A CA 1.958 53.968 52.037 -0.044 0.000 0.647 64 A CB -0.667 18.382 19.000 0.081 0.000 0.828 64 A HN 0.175 nan 8.150 nan 0.000 0.455 65 N N -0.460 118.208 118.700 -0.055 0.000 2.364 65 N HA -0.090 4.664 4.740 0.024 0.000 0.183 65 N C 1.257 176.721 175.510 -0.077 0.000 1.022 65 N CA 1.750 54.767 53.050 -0.055 0.000 0.883 65 N CB -0.473 37.993 38.487 -0.035 0.000 0.965 65 N HN 0.736 nan 8.380 nan 0.000 0.438 66 T N -2.292 112.202 114.554 -0.100 0.000 3.215 66 T HA 0.335 4.699 4.350 0.024 0.000 0.271 66 T C 0.444 175.061 174.700 -0.138 0.000 1.012 66 T CA -0.548 61.494 62.100 -0.097 0.000 0.899 66 T CB 0.512 69.336 68.868 -0.073 0.000 1.089 66 T HN -0.217 nan 8.240 nan 0.000 0.552 67 R N 0.110 120.487 120.500 -0.205 0.000 2.732 67 R HA 0.508 4.862 4.340 0.024 0.000 0.278 67 R C 0.290 176.521 176.300 -0.116 0.000 0.976 67 R CA -1.672 54.276 56.100 -0.254 0.000 0.963 67 R CB 0.774 30.659 30.300 -0.691 0.000 1.150 67 R HN 0.195 nan 8.270 nan 0.000 0.478 68 F N 1.302 121.141 119.950 -0.186 0.000 2.113 68 F HA -0.099 4.442 4.527 0.024 0.000 0.297 68 F C 0.509 176.133 175.800 -0.293 0.000 1.103 68 F CA 1.433 59.270 58.000 -0.271 0.000 1.248 68 F CB 0.075 38.838 39.000 -0.395 0.000 0.999 68 F HN 0.426 nan 8.300 nan 0.000 0.475 69 Y N 1.824 122.210 120.300 0.144 0.000 2.930 69 Y HA 0.166 4.731 4.550 0.024 0.000 0.386 69 Y C 1.674 177.673 175.900 0.165 0.000 1.185 69 Y CA -0.443 57.736 58.100 0.130 0.000 1.922 69 Y CB -0.812 37.831 38.460 0.306 0.000 2.006 69 Y HN 0.101 nan 8.280 nan 0.000 0.431 70 K N 0.060 120.498 120.400 0.063 0.000 2.020 70 K HA -0.272 4.062 4.320 0.024 0.000 0.212 70 K C 2.515 179.194 176.600 0.133 0.000 1.050 70 K CA 1.967 58.288 56.287 0.057 0.000 0.929 70 K CB -0.151 32.318 32.500 -0.053 0.000 0.714 70 K HN 0.416 nan 8.250 nan 0.000 0.443 71 S N 0.175 115.930 115.700 0.091 0.000 2.370 71 S HA -0.214 4.271 4.470 0.024 0.000 0.226 71 S C 1.960 176.625 174.600 0.109 0.000 1.033 71 S CA 1.697 59.946 58.200 0.081 0.000 1.011 71 S CB -0.190 63.042 63.200 0.052 0.000 0.852 71 S HN 0.478 nan 8.310 nan 0.000 0.457 72 Q N -1.370 118.526 119.800 0.159 0.000 2.172 72 Q HA -0.023 4.331 4.340 0.024 0.000 0.200 72 Q C 1.805 177.848 176.000 0.073 0.000 0.964 72 Q CA 1.409 57.268 55.803 0.093 0.000 0.855 72 Q CB -0.211 28.567 28.738 0.067 0.000 0.918 72 Q HN 0.669 nan 8.270 nan 0.000 0.444 73 Y N 1.218 121.563 120.300 0.074 0.000 2.200 73 Y HA -0.212 4.352 4.550 0.024 0.000 0.290 73 Y C 2.274 178.206 175.900 0.054 0.000 1.137 73 Y CA 1.355 59.496 58.100 0.069 0.000 1.163 73 Y CB 0.033 38.535 38.460 0.070 0.000 0.988 73 Y HN 0.137 nan 8.280 nan 0.000 0.518 74 Q N -0.315 119.599 119.800 0.190 0.000 2.084 74 Q HA -0.244 4.110 4.340 0.024 0.000 0.202 74 Q C 2.165 178.207 176.000 0.069 0.000 0.978 74 Q CA 1.718 57.587 55.803 0.110 0.000 0.844 74 Q CB -0.205 28.580 28.738 0.079 0.000 0.898 74 Q HN 0.564 nan 8.270 nan 0.000 0.426 75 E N 0.529 120.759 120.200 0.050 0.000 2.072 75 E HA -0.186 4.178 4.350 0.024 0.000 0.191 75 E C 1.942 178.540 176.600 -0.003 0.000 0.985 75 E CA 0.929 57.337 56.400 0.014 0.000 0.801 75 E CB -0.055 29.645 29.700 -0.001 0.000 0.750 75 E HN 0.333 nan 8.360 nan 0.000 0.452 76 A N 1.188 124.003 122.820 -0.008 0.000 1.902 76 A HA -0.115 4.219 4.320 0.024 0.000 0.217 76 A C 2.394 180.037 177.584 0.098 0.000 1.181 76 A CA 1.825 53.854 52.037 -0.013 0.000 0.623 76 A CB -0.797 18.178 19.000 -0.041 0.000 0.818 76 A HN 0.420 nan 8.150 nan 0.000 0.443 77 A N -0.865 122.025 122.820 0.117 0.000 1.902 77 A HA -0.104 4.230 4.320 0.024 0.000 0.217 77 A C 2.495 180.145 177.584 0.110 0.000 1.181 77 A CA 2.184 54.306 52.037 0.142 0.000 0.623 77 A CB -0.944 18.120 19.000 0.106 0.000 0.818 77 A HN 0.579 nan 8.150 nan 0.000 0.443 78 S N -0.588 115.150 115.700 0.063 0.000 2.383 78 S HA -0.147 4.337 4.470 0.024 0.000 0.227 78 S C 2.006 176.618 174.600 0.020 0.000 1.026 78 S CA 1.661 59.884 58.200 0.039 0.000 0.981 78 S CB -0.289 62.925 63.200 0.023 0.000 0.818 78 S HN 0.593 nan 8.310 nan 0.000 0.472 79 K N -0.770 119.618 120.400 -0.020 0.000 2.155 79 K HA -0.036 4.298 4.320 0.024 0.000 0.203 79 K C 1.825 178.367 176.600 -0.096 0.000 1.052 79 K CA 1.146 57.382 56.287 -0.085 0.000 0.948 79 K CB -0.286 32.118 32.500 -0.160 0.000 0.728 79 K HN 0.420 nan 8.250 nan 0.000 0.448 80 Y N 1.752 122.036 120.300 -0.027 0.000 2.242 80 Y HA -0.163 4.402 4.550 0.024 0.000 0.291 80 Y C 2.403 178.284 175.900 -0.032 0.000 1.137 80 Y CA 1.149 59.228 58.100 -0.035 0.000 1.181 80 Y CB -0.149 38.283 38.460 -0.047 0.000 0.989 80 Y HN 0.165 nan 8.280 nan 0.000 0.527 81 E N -0.002 120.280 120.200 0.137 0.000 2.110 81 E HA -0.213 4.151 4.350 0.024 0.000 0.193 81 E C 1.422 178.061 176.600 0.064 0.000 0.988 81 E CA 1.441 57.888 56.400 0.078 0.000 0.804 81 E CB 0.020 29.754 29.700 0.057 0.000 0.745 81 E HN 0.415 nan 8.360 nan 0.000 0.458 82 D N 0.200 120.626 120.400 0.044 0.000 2.117 82 D HA -0.141 4.514 4.640 0.024 0.000 0.197 82 D C 1.805 178.128 176.300 0.039 0.000 0.987 82 D CA 1.345 55.363 54.000 0.030 0.000 0.829 82 D CB -0.280 40.523 40.800 0.005 0.000 0.961 82 D HN 0.281 nan 8.370 nan 0.000 0.460 83 A N 0.629 123.471 122.820 0.037 0.000 1.969 83 A HA -0.073 4.262 4.320 0.024 0.000 0.218 83 A C 2.377 180.019 177.584 0.097 0.000 1.169 83 A CA 0.681 52.748 52.037 0.050 0.000 0.635 83 A CB -0.655 18.363 19.000 0.029 0.000 0.810 83 A HN 0.188 nan 8.150 nan 0.000 0.445 84 L N -0.911 120.380 121.223 0.114 0.000 2.141 84 L HA -0.158 4.196 4.340 0.024 0.000 0.209 84 L C 2.462 179.460 176.870 0.213 0.000 1.094 84 L CA 1.387 56.319 54.840 0.152 0.000 0.763 84 L CB -0.344 41.736 42.059 0.036 0.000 0.908 84 L HN 0.336 nan 8.230 nan 0.000 0.437 85 K N 0.094 120.575 120.400 0.134 0.000 2.148 85 K HA -0.142 4.193 4.320 0.024 0.000 0.204 85 K C 2.091 178.742 176.600 0.085 0.000 1.050 85 K CA 1.084 57.436 56.287 0.108 0.000 0.942 85 K CB 0.055 32.597 32.500 0.070 0.000 0.724 85 K HN 0.253 nan 8.250 nan 0.000 0.446 86 K N 0.432 120.878 120.400 0.076 0.000 2.103 86 K HA -0.087 4.247 4.320 0.024 0.000 0.204 86 K C 1.976 178.615 176.600 0.064 0.000 1.052 86 K CA 0.643 56.963 56.287 0.055 0.000 0.945 86 K CB -0.056 32.469 32.500 0.042 0.000 0.722 86 K HN -0.004 nan 8.250 nan 0.000 0.443 87 L N 1.964 123.250 121.223 0.106 0.000 2.093 87 L HA -0.136 4.218 4.340 0.024 0.000 0.208 87 L C 2.166 179.078 176.870 0.070 0.000 1.085 87 L CA 1.747 56.659 54.840 0.120 0.000 0.755 87 L CB -0.317 41.872 42.059 0.217 0.000 0.904 87 L HN 0.163 nan 8.230 nan 0.000 0.435 88 E N -0.725 119.520 120.200 0.075 0.000 2.072 88 E HA -0.204 4.160 4.350 0.024 0.000 0.191 88 E C 2.095 178.670 176.600 -0.042 0.000 0.985 88 E CA 1.086 57.452 56.400 -0.057 0.000 0.801 88 E CB -0.125 29.576 29.700 0.002 0.000 0.750 88 E HN 0.588 nan 8.360 nan 0.000 0.452 89 A N 1.000 123.820 122.820 -0.000 0.000 1.930 89 A HA -0.215 4.120 4.320 0.024 0.000 0.217 89 A C 2.058 179.636 177.584 -0.010 0.000 1.175 89 A CA 1.557 53.591 52.037 -0.004 0.000 0.627 89 A CB -0.546 18.459 19.000 0.009 0.000 0.815 89 A HN 0.444 nan 8.150 nan 0.000 0.443 90 E N -0.392 119.806 120.200 -0.003 0.000 2.051 90 E HA -0.214 4.151 4.350 0.024 0.000 0.192 90 E C 2.014 178.602 176.600 -0.020 0.000 0.991 90 E CA 1.558 57.955 56.400 -0.005 0.000 0.799 90 E CB -0.221 29.484 29.700 0.007 0.000 0.748 90 E HN 0.660 nan 8.360 nan 0.000 0.449 91 M N 0.289 119.866 119.600 -0.038 0.000 2.175 91 M HA -0.140 4.354 4.480 0.024 0.000 0.264 91 M C 2.366 178.632 176.300 -0.055 0.000 1.063 91 M CA 1.433 56.697 55.300 -0.059 0.000 1.119 91 M CB -0.201 32.331 32.600 -0.115 0.000 1.377 91 M HN 0.157 nan 8.290 nan 0.000 0.415 92 E N 0.187 120.355 120.200 -0.054 0.000 2.077 92 E HA -0.221 4.143 4.350 0.024 0.000 0.193 92 E C 2.113 178.699 176.600 -0.023 0.000 0.989 92 E CA 1.098 57.474 56.400 -0.040 0.000 0.800 92 E CB 0.203 29.883 29.700 -0.034 0.000 0.746 92 E HN 0.407 nan 8.360 nan 0.000 0.452 93 Q N 0.277 120.066 119.800 -0.018 0.000 2.119 93 Q HA -0.157 4.197 4.340 0.024 0.000 0.201 93 Q C 2.090 178.083 176.000 -0.011 0.000 0.972 93 Q CA 1.294 57.090 55.803 -0.011 0.000 0.847 93 Q CB -0.189 28.544 28.738 -0.008 0.000 0.903 93 Q HN 0.458 nan 8.270 nan 0.000 0.433 94 Q N 0.439 120.229 119.800 -0.016 0.000 2.084 94 Q HA -0.110 4.244 4.340 0.024 0.000 0.202 94 Q C 2.020 178.014 176.000 -0.011 0.000 0.978 94 Q CA 1.143 56.936 55.803 -0.017 0.000 0.844 94 Q CB 0.005 28.730 28.738 -0.021 0.000 0.898 94 Q HN 0.279 nan 8.270 nan 0.000 0.426 95 K N 0.193 120.585 120.400 -0.014 0.000 2.097 95 K HA -0.100 4.234 4.320 0.024 0.000 0.206 95 K C 2.078 178.681 176.600 0.006 0.000 1.049 95 K CA 1.088 57.371 56.287 -0.007 0.000 0.933 95 K CB -0.134 32.356 32.500 -0.018 0.000 0.717 95 K HN 0.140 nan 8.250 nan 0.000 0.442 96 A N 1.038 123.860 122.820 0.004 0.000 1.930 96 A HA -0.103 4.231 4.320 0.024 0.000 0.217 96 A C 2.361 179.961 177.584 0.027 0.000 1.175 96 A CA 1.214 53.258 52.037 0.013 0.000 0.627 96 A CB -0.568 18.436 19.000 0.007 0.000 0.815 96 A HN 0.057 nan 8.150 nan 0.000 0.443 97 V N 0.193 120.121 119.914 0.022 0.000 2.295 97 V HA -0.279 3.855 4.120 0.024 0.000 0.246 97 V C 2.425 178.562 176.094 0.070 0.000 1.049 97 V CA 2.147 64.468 62.300 0.034 0.000 1.024 97 V CB -0.651 31.174 31.823 0.004 0.000 0.648 97 V HN 0.579 nan 8.190 nan 0.000 0.447 98 I N -0.224 120.380 120.570 0.056 0.000 2.179 98 I HA -0.234 3.951 4.170 0.024 0.000 0.242 98 I C 2.732 178.924 176.117 0.125 0.000 1.088 98 I CA 1.813 63.168 61.300 0.092 0.000 1.357 98 I CB -0.465 37.564 38.000 0.049 0.000 1.051 98 I HN 0.317 nan 8.210 nan 0.000 0.409 99 S N 0.601 116.344 115.700 0.072 0.000 2.359 99 S HA -0.234 4.250 4.470 0.024 0.000 0.224 99 S C 1.740 176.374 174.600 0.057 0.000 1.035 99 S CA 1.933 60.165 58.200 0.053 0.000 1.018 99 S CB -0.312 62.906 63.200 0.030 0.000 0.876 99 S HN 0.366 nan 8.310 nan 0.000 0.448 100 D N 0.098 120.540 120.400 0.070 0.000 2.178 100 D HA -0.048 4.606 4.640 0.024 0.000 0.201 100 D C 1.483 177.839 176.300 0.093 0.000 0.980 100 D CA 0.791 54.832 54.000 0.068 0.000 0.842 100 D CB -0.438 40.404 40.800 0.070 0.000 0.948 100 D HN 0.511 nan 8.370 nan 0.000 0.472 101 F N 1.786 121.743 119.950 0.011 0.000 2.206 101 F HA -0.055 4.486 4.527 0.023 0.000 0.298 101 F C 2.022 177.851 175.800 0.049 0.000 1.090 101 F CA 1.157 59.168 58.000 0.018 0.000 1.323 101 F CB -0.036 38.950 39.000 -0.023 0.000 1.028 101 F HN -0.112 nan 8.300 nan 0.000 0.492 102 E N 0.169 120.325 120.200 -0.074 0.000 2.110 102 E HA -0.221 4.144 4.350 0.024 0.000 0.193 102 E C 2.077 178.584 176.600 -0.154 0.000 0.988 102 E CA 1.342 57.661 56.400 -0.135 0.000 0.804 102 E CB -0.141 29.557 29.700 -0.003 0.000 0.745 102 E HN 0.447 nan 8.360 nan 0.000 0.458 103 K N 0.494 120.837 120.400 -0.094 0.000 2.057 103 K HA -0.102 4.233 4.320 0.024 0.000 0.206 103 K C 2.119 178.661 176.600 -0.097 0.000 1.050 103 K CA 0.980 57.225 56.287 -0.069 0.000 0.935 103 K CB -0.079 32.404 32.500 -0.028 0.000 0.715 103 K HN 0.102 nan 8.250 nan 0.000 0.439 104 I N 1.379 121.872 120.570 -0.129 0.000 2.226 104 I HA -0.306 3.879 4.170 0.024 0.000 0.245 104 I C 2.425 178.451 176.117 -0.151 0.000 1.100 104 I CA 1.354 62.595 61.300 -0.099 0.000 1.374 104 I CB -0.205 37.785 38.000 -0.017 0.000 1.057 104 I HN 0.212 nan 8.210 nan 0.000 0.413 105 Q N 0.422 120.041 119.800 -0.302 0.000 2.124 105 Q HA -0.197 4.157 4.340 0.024 0.000 0.202 105 Q C 2.463 178.365 176.000 -0.164 0.000 0.977 105 Q CA 1.735 57.403 55.803 -0.224 0.000 0.850 105 Q CB -0.259 28.314 28.738 -0.275 0.000 0.901 105 Q HN 0.605 nan 8.270 nan 0.000 0.429 106 A N 0.726 123.465 122.820 -0.135 0.000 1.898 106 A HA -0.130 4.205 4.320 0.024 0.000 0.216 106 A C 2.039 179.570 177.584 -0.088 0.000 1.181 106 A CA 0.947 52.927 52.037 -0.095 0.000 0.620 106 A CB -0.581 18.378 19.000 -0.068 0.000 0.819 106 A HN 0.275 nan 8.150 nan 0.000 0.442 107 L N -0.962 120.211 121.223 -0.083 0.000 2.083 107 L HA -0.171 4.184 4.340 0.024 0.000 0.209 107 L C 2.787 179.604 176.870 -0.088 0.000 1.083 107 L CA 1.766 56.569 54.840 -0.061 0.000 0.752 107 L CB -0.492 41.541 42.059 -0.043 0.000 0.899 107 L HN 0.496 nan 8.230 nan 0.000 0.433 108 R N 0.562 120.970 120.500 -0.154 0.000 2.075 108 R HA -0.144 4.210 4.340 0.024 0.000 0.232 108 R C 2.364 178.550 176.300 -0.189 0.000 1.126 108 R CA 1.352 57.316 56.100 -0.226 0.000 0.963 108 R CB -0.219 29.802 30.300 -0.464 0.000 0.858 108 R HN 0.291 nan 8.270 nan 0.000 0.435 109 A N 0.508 123.224 122.820 -0.173 0.000 1.877 109 A HA -0.075 4.259 4.320 0.024 0.000 0.216 109 A C 2.403 179.911 177.584 -0.127 0.000 1.186 109 A CA 1.744 53.693 52.037 -0.146 0.000 0.620 109 A CB -1.388 17.539 19.000 -0.122 0.000 0.822 109 A HN 0.593 nan 8.150 nan 0.000 0.443 110 G N -0.089 108.650 108.800 -0.103 0.000 2.440 110 G HA2 -0.301 3.673 3.960 0.024 0.000 0.218 110 G HA3 -0.301 3.673 3.960 0.024 0.000 0.218 110 G C 1.445 176.318 174.900 -0.045 0.000 1.154 110 G CA 1.123 46.161 45.100 -0.104 0.000 0.767 110 G HN 0.520 nan 8.290 nan 0.000 0.552 111 N N 0.422 119.132 118.700 0.016 0.000 2.166 111 N HA -0.030 4.724 4.740 0.024 0.000 0.186 111 N C 2.292 177.832 175.510 0.049 0.000 1.019 111 N CA 0.696 53.791 53.050 0.074 0.000 0.856 111 N CB -0.315 38.186 38.487 0.023 0.000 0.993 111 N HN 0.309 nan 8.380 nan 0.000 0.426 112 L N 0.618 121.817 121.223 -0.040 0.000 2.093 112 L HA -0.119 4.235 4.340 0.024 0.000 0.208 112 L C 2.336 179.148 176.870 -0.097 0.000 1.085 112 L CA 0.973 55.771 54.840 -0.071 0.000 0.755 112 L CB -0.249 41.725 42.059 -0.140 0.000 0.904 112 L HN 0.065 nan 8.230 nan 0.000 0.435 113 E N -0.628 119.481 120.200 -0.150 0.000 2.072 113 E HA -0.216 4.148 4.350 0.024 0.000 0.191 113 E C 2.230 178.726 176.600 -0.174 0.000 0.985 113 E CA 1.231 57.489 56.400 -0.237 0.000 0.801 113 E CB 0.003 29.554 29.700 -0.248 0.000 0.750 113 E HN 0.373 nan 8.360 nan 0.000 0.452 114 H N -0.975 118.082 119.070 -0.021 0.000 2.352 114 H HA -0.141 4.428 4.556 0.022 0.000 0.299 114 H C 2.095 177.419 175.328 -0.008 0.000 1.097 114 H CA 1.810 57.870 56.048 0.020 0.000 1.311 114 H CB -0.509 29.261 29.762 0.014 0.000 1.377 114 H HN 0.485 nan 8.280 nan 0.000 0.504 115 H N -0.611 118.437 119.070 -0.038 0.000 2.357 115 H HA -0.122 4.440 4.556 0.011 0.000 0.301 115 H C 2.381 177.457 175.328 -0.420 0.000 1.082 115 H CA 1.032 56.947 56.048 -0.222 0.000 1.342 115 H CB 0.097 29.788 29.762 -0.118 0.000 1.389 115 H HN 0.356 nan 8.280 nan 0.000 0.511 116 H N -0.890 118.052 119.070 -0.214 0.000 2.521 116 H HA -0.084 4.485 4.556 0.022 0.000 0.286 116 H C 0.865 176.140 175.328 -0.088 0.000 1.034 116 H CA 1.422 57.320 56.048 -0.249 0.000 1.278 116 H CB 0.268 29.820 29.762 -0.349 0.000 1.386 116 H HN 0.664 nan 8.280 nan 0.000 0.567 117 H N -1.516 117.552 119.070 -0.004 0.000 2.874 117 H HA 0.101 4.672 4.556 0.024 0.000 0.264 117 H C -0.092 175.333 175.328 0.162 0.000 1.007 117 H CA -0.041 56.047 56.048 0.066 0.000 1.207 117 H CB 0.731 30.545 29.762 0.087 0.000 1.487 117 H HN 0.328 nan 8.280 nan 0.000 0.505 118 H N 0.000 119.189 119.070 0.199 0.000 2.539 118 H HA 0.000 4.565 4.556 0.016 0.000 0.296 118 H CA 0.000 56.120 56.048 0.120 0.000 1.023 118 H CB 0.000 29.804 29.762 0.070 0.000 1.292 118 H HN 0.000 nan 8.280 nan 0.000 0.496