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 3d32_1_B DATA FIRST_RESID 3 DATA SEQUENCE MKFVYKEEHP FEKRRSEGEK IRKKYPDRVP VIVEKAPKAR IGDLDKKKYL DATA SEQUENCE VPSDLTVGQF YFLIRKRIHL RAEDALFFFV NNVIPPTSAT MGQLYQEHHE DATA SEQUENCE EDFFLYIAYS DESVYG 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.377 176.300 0.128 0.000 1.140 3 M CA 0.000 55.324 55.300 0.040 0.000 0.988 3 M CB 0.000 32.662 32.600 0.103 0.000 1.302 4 K N 1.996 122.412 120.400 0.025 0.000 2.258 4 K HA 0.803 5.123 4.320 0.001 0.000 0.284 4 K C -1.028 175.521 176.600 -0.084 0.000 1.051 4 K CA -0.115 56.193 56.287 0.035 0.000 0.923 4 K CB 0.503 33.007 32.500 0.006 0.000 1.046 4 K HN 0.467 nan 8.250 nan 0.000 0.474 5 F N 0.102 120.076 119.950 0.040 0.000 2.569 5 F HA 0.277 4.805 4.527 0.001 0.000 0.312 5 F C 1.358 177.238 175.800 0.134 0.000 1.109 5 F CA -1.127 56.943 58.000 0.117 0.000 0.919 5 F CB 1.816 40.910 39.000 0.156 0.000 1.211 5 F HN 0.242 nan 8.300 nan 0.000 0.446 6 V N 2.442 122.526 119.914 0.284 0.000 2.392 6 V HA -0.357 3.763 4.120 0.001 0.000 0.249 6 V C 1.860 178.127 176.094 0.288 0.000 1.059 6 V CA 2.167 64.596 62.300 0.215 0.000 1.051 6 V CB -0.828 31.090 31.823 0.158 0.000 0.658 6 V HN 0.884 nan 8.190 nan 0.000 0.455 7 Y N 1.037 121.532 120.300 0.326 0.000 2.181 7 Y HA -0.235 4.316 4.550 0.002 0.000 0.288 7 Y C 2.529 178.659 175.900 0.384 0.000 1.146 7 Y CA 1.871 60.192 58.100 0.368 0.000 1.164 7 Y CB -0.098 38.532 38.460 0.283 0.000 0.982 7 Y HN 0.162 nan 8.280 nan 0.000 0.515 8 K N -0.179 120.480 120.400 0.432 0.000 2.057 8 K HA -0.162 4.159 4.320 0.001 0.000 0.206 8 K C 1.887 178.570 176.600 0.139 0.000 1.050 8 K CA 1.482 57.919 56.287 0.251 0.000 0.935 8 K CB -0.150 32.434 32.500 0.140 0.000 0.715 8 K HN 0.368 nan 8.250 nan 0.000 0.439 9 E N 0.945 121.216 120.200 0.118 0.000 2.118 9 E HA -0.183 4.168 4.350 0.001 0.000 0.195 9 E C 1.451 178.035 176.600 -0.027 0.000 0.992 9 E CA 1.128 57.556 56.400 0.047 0.000 0.804 9 E CB 0.034 29.760 29.700 0.043 0.000 0.741 9 E HN 0.320 nan 8.360 nan 0.000 0.458 10 E N 0.177 120.317 120.200 -0.100 0.000 2.474 10 E HA 0.073 4.423 4.350 0.001 0.000 0.195 10 E C 0.082 176.294 176.600 -0.648 0.000 1.039 10 E CA 0.160 56.365 56.400 -0.325 0.000 0.881 10 E CB 0.306 29.782 29.700 -0.373 0.000 0.970 10 E HN 0.357 nan 8.360 nan 0.000 0.486 11 H N 0.903 119.855 119.070 -0.197 0.000 2.689 11 H HA 0.268 4.825 4.556 0.001 0.000 0.346 11 H C -2.325 172.968 175.328 -0.059 0.000 1.037 11 H CA -1.964 53.965 56.048 -0.198 0.000 1.234 11 H CB 2.000 31.514 29.762 -0.413 0.000 1.572 11 H HN -0.098 nan 8.280 nan 0.000 0.524 12 P HA -0.072 nan 4.420 nan 0.000 0.268 12 P C 0.973 178.375 177.300 0.170 0.000 1.205 12 P CA -0.084 63.086 63.100 0.116 0.000 0.771 12 P CB 0.963 32.715 31.700 0.087 0.000 0.858 13 F N 2.991 122.995 119.950 0.089 0.000 2.091 13 F HA -0.268 4.260 4.527 0.001 0.000 0.299 13 F C 2.209 178.094 175.800 0.140 0.000 1.103 13 F CA 2.304 60.376 58.000 0.120 0.000 1.228 13 F CB -0.349 38.710 39.000 0.098 0.000 0.984 13 F HN 0.319 nan 8.300 nan 0.000 0.477 14 E N 0.818 121.102 120.200 0.140 0.000 2.110 14 E HA -0.181 4.170 4.350 0.001 0.000 0.193 14 E C 2.375 178.955 176.600 -0.032 0.000 0.988 14 E CA 1.791 58.211 56.400 0.032 0.000 0.804 14 E CB -0.379 29.413 29.700 0.154 0.000 0.745 14 E HN 0.230 nan 8.360 nan 0.000 0.458 15 K N 0.225 120.635 120.400 0.017 0.000 2.097 15 K HA -0.061 4.260 4.320 0.001 0.000 0.205 15 K C 2.179 178.802 176.600 0.038 0.000 1.050 15 K CA 1.446 57.753 56.287 0.034 0.000 0.938 15 K CB -0.361 32.175 32.500 0.060 0.000 0.718 15 K HN 0.354 nan 8.250 nan 0.000 0.442 16 R N -0.249 120.260 120.500 0.015 0.000 2.062 16 R HA 0.060 4.400 4.340 0.001 0.000 0.231 16 R C 2.892 179.285 176.300 0.156 0.000 1.136 16 R CA 1.682 57.842 56.100 0.099 0.000 0.948 16 R CB -0.509 29.841 30.300 0.083 0.000 0.845 16 R HN 0.283 nan 8.270 nan 0.000 0.430 17 R N 1.181 121.601 120.500 -0.133 0.000 2.073 17 R HA -0.138 4.203 4.340 0.001 0.000 0.234 17 R C 2.370 178.672 176.300 0.003 0.000 1.134 17 R CA 2.191 58.253 56.100 -0.064 0.000 0.952 17 R CB -0.205 29.850 30.300 -0.409 0.000 0.850 17 R HN 0.297 nan 8.270 nan 0.000 0.433 18 S N -0.030 115.650 115.700 -0.033 0.000 2.382 18 S HA -0.183 4.287 4.470 0.001 0.000 0.228 18 S C 1.909 176.472 174.600 -0.062 0.000 1.027 18 S CA 1.403 59.573 58.200 -0.050 0.000 0.991 18 S CB -0.257 62.932 63.200 -0.018 0.000 0.823 18 S HN 0.521 nan 8.310 nan 0.000 0.469 19 E N 1.605 121.817 120.200 0.020 0.000 2.046 19 E HA -0.014 4.337 4.350 0.001 0.000 0.190 19 E C 2.265 178.840 176.600 -0.042 0.000 0.982 19 E CA 0.917 57.343 56.400 0.043 0.000 0.800 19 E CB -0.810 28.989 29.700 0.164 0.000 0.756 19 E HN 0.621 nan 8.360 nan 0.000 0.449 20 G N 1.007 109.802 108.800 -0.008 0.000 2.440 20 G HA2 -0.336 3.624 3.960 0.001 0.000 0.218 20 G HA3 -0.336 3.624 3.960 0.001 0.000 0.218 20 G C 1.437 176.091 174.900 -0.411 0.000 1.154 20 G CA 0.941 45.828 45.100 -0.356 0.000 0.767 20 G HN 0.385 nan 8.290 nan 0.000 0.552 21 E N 0.262 120.076 120.200 -0.644 0.000 2.077 21 E HA -0.176 4.175 4.350 0.001 0.000 0.193 21 E C 2.343 178.625 176.600 -0.529 0.000 0.989 21 E CA 1.300 57.051 56.400 -1.082 0.000 0.800 21 E CB -0.164 28.843 29.700 -1.157 0.000 0.746 21 E HN 0.463 nan 8.360 nan 0.000 0.452 22 K N 0.179 120.376 120.400 -0.339 0.000 2.032 22 K HA -0.156 4.165 4.320 0.001 0.000 0.209 22 K C 2.077 178.546 176.600 -0.217 0.000 1.048 22 K CA 1.441 57.591 56.287 -0.229 0.000 0.927 22 K CB -0.027 32.384 32.500 -0.149 0.000 0.712 22 K HN 0.155 nan 8.250 nan 0.000 0.441 23 I N 1.265 121.716 120.570 -0.200 0.000 2.353 23 I HA -0.177 3.994 4.170 0.001 0.000 0.248 23 I C 2.271 178.287 176.117 -0.168 0.000 1.119 23 I CA 1.093 62.310 61.300 -0.138 0.000 1.417 23 I CB -0.955 36.979 38.000 -0.110 0.000 1.078 23 I HN 0.199 nan 8.210 nan 0.000 0.421 24 R N 1.225 121.583 120.500 -0.236 0.000 2.096 24 R HA -0.128 4.213 4.340 0.001 0.000 0.235 24 R C 2.123 178.314 176.300 -0.182 0.000 1.127 24 R CA 1.071 57.044 56.100 -0.211 0.000 0.968 24 R CB -0.421 29.777 30.300 -0.170 0.000 0.861 24 R HN 0.442 nan 8.270 nan 0.000 0.440 25 K N 0.128 120.403 120.400 -0.209 0.000 2.062 25 K HA -0.114 4.207 4.320 0.001 0.000 0.205 25 K C 2.067 178.535 176.600 -0.220 0.000 1.051 25 K CA 1.040 57.215 56.287 -0.185 0.000 0.941 25 K CB -0.035 32.353 32.500 -0.186 0.000 0.719 25 K HN -0.121 nan 8.250 nan 0.000 0.440 26 K N 0.218 120.434 120.400 -0.305 0.000 2.062 26 K HA -0.073 4.248 4.320 0.001 0.000 0.205 26 K C -0.006 176.193 176.600 -0.668 0.000 1.051 26 K CA 1.234 57.201 56.287 -0.532 0.000 0.941 26 K CB 0.198 32.276 32.500 -0.702 0.000 0.719 26 K HN 0.019 nan 8.250 nan 0.000 0.440 27 Y N 0.579 120.811 120.300 -0.112 0.000 2.562 27 Y HA 0.304 4.855 4.550 0.001 0.000 0.363 27 Y C -2.057 173.765 175.900 -0.130 0.000 0.991 27 Y CA -2.698 55.337 58.100 -0.109 0.000 1.121 27 Y CB 1.242 39.638 38.460 -0.107 0.000 1.159 27 Y HN 0.134 nan 8.280 nan 0.000 0.651 28 P HA -0.082 nan 4.420 nan 0.000 0.226 28 P C 0.205 177.464 177.300 -0.070 0.000 1.153 28 P CA 1.307 64.364 63.100 -0.071 0.000 0.777 28 P CB 0.602 32.262 31.700 -0.066 0.000 0.794 29 D N -0.529 119.851 120.400 -0.034 0.000 2.368 29 D HA 0.121 4.762 4.640 0.001 0.000 0.218 29 D C 0.720 176.982 176.300 -0.063 0.000 1.112 29 D CA 0.159 54.131 54.000 -0.046 0.000 0.834 29 D CB 0.561 41.345 40.800 -0.027 0.000 0.953 29 D HN 0.268 nan 8.370 nan 0.000 0.505 30 R N -0.149 120.308 120.500 -0.073 0.000 2.832 30 R HA 0.648 4.989 4.340 0.001 0.000 0.271 30 R C -0.729 175.465 176.300 -0.177 0.000 0.996 30 R CA -0.833 55.205 56.100 -0.103 0.000 0.977 30 R CB 2.590 32.834 30.300 -0.094 0.000 1.168 30 R HN -0.236 nan 8.270 nan 0.000 0.482 31 V N 3.369 123.179 119.914 -0.173 0.000 2.409 31 V HA 0.332 4.453 4.120 0.001 0.000 0.291 31 V C -2.227 173.779 176.094 -0.148 0.000 1.020 31 V CA -2.005 60.140 62.300 -0.259 0.000 0.848 31 V CB 1.833 33.584 31.823 -0.120 0.000 0.990 31 V HN 0.679 nan 8.190 nan 0.000 0.430 32 P HA 0.320 nan 4.420 nan 0.000 0.287 32 P C -0.798 176.546 177.300 0.073 0.000 1.294 32 P CA -0.033 62.988 63.100 -0.133 0.000 0.776 32 P CB 1.571 32.976 31.700 -0.491 0.000 0.889 33 V N 2.551 122.567 119.914 0.171 0.000 2.823 33 V HA 0.606 4.727 4.120 0.001 0.000 0.312 33 V C -0.689 175.412 176.094 0.011 0.000 1.072 33 V CA -1.045 61.334 62.300 0.132 0.000 0.937 33 V CB 2.437 34.356 31.823 0.160 0.000 1.013 33 V HN 0.195 nan 8.190 nan 0.000 0.430 34 I N 3.850 124.232 120.570 -0.313 0.000 2.339 34 I HA 0.535 4.706 4.170 0.001 0.000 0.290 34 I C -0.252 175.768 176.117 -0.162 0.000 0.994 34 I CA -0.645 60.372 61.300 -0.473 0.000 1.191 34 I CB 1.509 38.867 38.000 -1.070 0.000 1.343 34 I HN 0.516 nan 8.210 nan 0.000 0.458 35 V N 6.526 126.485 119.914 0.075 0.000 2.378 35 V HA 0.434 4.554 4.120 0.001 0.000 0.288 35 V C -0.041 176.267 176.094 0.358 0.000 1.016 35 V CA -0.578 61.828 62.300 0.178 0.000 0.840 35 V CB 1.987 33.886 31.823 0.126 0.000 0.994 35 V HN 0.771 nan 8.190 nan 0.000 0.431 36 E N 3.770 124.245 120.200 0.458 0.000 2.293 36 E HA 0.450 4.801 4.350 0.001 0.000 0.270 36 E C -0.763 175.961 176.600 0.207 0.000 0.879 36 E CA -0.910 55.740 56.400 0.416 0.000 0.756 36 E CB 2.081 32.088 29.700 0.512 0.000 1.208 36 E HN 0.583 nan 8.360 nan 0.000 0.428 37 K N 1.721 122.075 120.400 -0.077 0.000 2.382 37 K HA 0.300 4.620 4.320 0.001 0.000 0.275 37 K C -0.588 175.858 176.600 -0.258 0.000 1.009 37 K CA -0.002 55.948 56.287 -0.562 0.000 0.970 37 K CB 0.727 32.962 32.500 -0.442 0.000 0.934 37 K HN 0.540 nan 8.250 nan 0.000 0.479 38 A N 5.790 128.449 122.820 -0.270 0.000 2.477 38 A HA 0.166 4.487 4.320 0.001 0.000 0.246 38 A C -1.606 175.832 177.584 -0.243 0.000 1.078 38 A CA -1.250 50.631 52.037 -0.260 0.000 0.770 38 A CB 0.025 18.860 19.000 -0.275 0.000 1.011 38 A HN 0.667 nan 8.150 nan 0.000 0.494 39 P HA -0.189 nan 4.420 nan 0.000 0.215 39 P C 0.718 177.933 177.300 -0.142 0.000 1.157 39 P CA 1.645 64.643 63.100 -0.171 0.000 0.874 39 P CB 0.100 31.694 31.700 -0.176 0.000 0.790 40 K N -0.708 119.594 120.400 -0.164 0.000 2.444 40 K HA 0.247 4.568 4.320 0.001 0.000 0.193 40 K C 0.966 177.515 176.600 -0.084 0.000 1.024 40 K CA -0.192 56.025 56.287 -0.116 0.000 1.077 40 K CB -0.045 32.381 32.500 -0.122 0.000 0.833 40 K HN 0.059 nan 8.250 nan 0.000 0.517 41 A N 1.603 124.366 122.820 -0.094 0.000 2.520 41 A HA 0.046 4.367 4.320 0.001 0.000 0.245 41 A C 0.516 178.083 177.584 -0.028 0.000 1.072 41 A CA 0.023 52.030 52.037 -0.049 0.000 0.761 41 A CB 0.180 19.138 19.000 -0.071 0.000 1.004 41 A HN 0.298 nan 8.150 nan 0.000 0.499 42 R N 1.884 122.384 120.500 0.001 0.000 2.334 42 R HA 0.196 4.536 4.340 0.001 0.000 0.220 42 R C 0.520 176.839 176.300 0.031 0.000 0.917 42 R CA -0.160 55.946 56.100 0.010 0.000 1.073 42 R CB -0.111 30.195 30.300 0.010 0.000 1.056 42 R HN 0.825 nan 8.270 nan 0.000 0.506 43 I N 0.687 121.286 120.570 0.048 0.000 2.836 43 I HA 0.070 4.241 4.170 0.001 0.000 0.285 43 I C 0.746 176.935 176.117 0.120 0.000 1.174 43 I CA 0.103 61.461 61.300 0.097 0.000 1.405 43 I CB 0.703 38.797 38.000 0.156 0.000 1.385 43 I HN 0.115 nan 8.210 nan 0.000 0.594 44 G N 4.812 113.698 108.800 0.143 0.000 2.491 44 G HA2 0.044 4.005 3.960 0.001 0.000 0.238 44 G HA3 0.044 4.005 3.960 0.001 0.000 0.238 44 G C -0.587 174.451 174.900 0.229 0.000 1.277 44 G CA -0.500 44.687 45.100 0.145 0.000 0.851 44 G HN 0.696 nan 8.290 nan 0.000 0.573 45 D N 0.083 120.594 120.400 0.185 0.000 2.341 45 D HA 0.225 4.865 4.640 0.001 0.000 0.245 45 D C 0.609 177.047 176.300 0.231 0.000 1.106 45 D CA 0.156 54.294 54.000 0.230 0.000 0.905 45 D CB 1.592 42.484 40.800 0.153 0.000 1.202 45 D HN 0.091 nan 8.370 nan 0.000 0.426 46 L N 1.884 123.278 121.223 0.286 0.000 2.357 46 L HA 0.130 4.471 4.340 0.001 0.000 0.273 46 L C 1.424 178.420 176.870 0.209 0.000 1.080 46 L CA -0.754 54.225 54.840 0.230 0.000 0.803 46 L CB 0.901 43.118 42.059 0.264 0.000 1.174 46 L HN 0.201 nan 8.230 nan 0.000 0.443 47 D N 0.997 121.502 120.400 0.175 0.000 2.123 47 D HA -0.083 4.557 4.640 0.001 0.000 0.196 47 D C 0.297 176.670 176.300 0.122 0.000 0.992 47 D CA 1.648 55.727 54.000 0.132 0.000 0.833 47 D CB 0.192 41.056 40.800 0.108 0.000 0.954 47 D HN 0.413 nan 8.370 nan 0.000 0.455 48 K N -0.265 120.216 120.400 0.135 0.000 2.281 48 K HA 0.374 4.695 4.320 0.001 0.000 0.242 48 K C 0.791 177.408 176.600 0.028 0.000 0.971 48 K CA -0.582 55.702 56.287 -0.005 0.000 0.834 48 K CB 2.364 34.731 32.500 -0.223 0.000 1.181 48 K HN -0.272 nan 8.250 nan 0.000 0.435 49 K N 0.678 121.042 120.400 -0.060 0.000 2.365 49 K HA 0.065 4.386 4.320 0.001 0.000 0.195 49 K C 0.100 176.554 176.600 -0.243 0.000 1.079 49 K CA 0.319 56.609 56.287 0.005 0.000 0.979 49 K CB 0.582 33.127 32.500 0.076 0.000 0.929 49 K HN 0.256 nan 8.250 nan 0.000 0.523 50 K N 0.977 121.098 120.400 -0.465 0.000 2.240 50 K HA 0.233 4.554 4.320 0.001 0.000 0.271 50 K C -1.496 174.761 176.600 -0.572 0.000 1.018 50 K CA -0.334 55.711 56.287 -0.403 0.000 0.874 50 K CB 0.597 32.934 32.500 -0.272 0.000 1.098 50 K HN -0.180 nan 8.250 nan 0.000 0.458 51 Y N 2.543 122.858 120.300 0.026 0.000 2.576 51 Y HA 0.468 5.019 4.550 0.002 0.000 0.346 51 Y C -0.940 174.967 175.900 0.012 0.000 1.018 51 Y CA -1.224 56.897 58.100 0.035 0.000 1.050 51 Y CB 1.637 40.151 38.460 0.090 0.000 1.280 51 Y HN 0.351 nan 8.280 nan 0.000 0.474 52 L N 3.855 125.149 121.223 0.118 0.000 2.372 52 L HA 0.767 5.108 4.340 0.001 0.000 0.273 52 L C -1.064 175.786 176.870 -0.035 0.000 0.989 52 L CA -0.739 54.104 54.840 0.005 0.000 0.841 52 L CB 1.042 43.062 42.059 -0.066 0.000 1.225 52 L HN 0.476 nan 8.230 nan 0.000 0.414 53 V N 3.214 123.098 119.914 -0.050 0.000 2.919 53 V HA 0.828 4.949 4.120 0.001 0.000 0.316 53 V C -2.638 173.390 176.094 -0.110 0.000 1.077 53 V CA -2.521 59.713 62.300 -0.110 0.000 0.977 53 V CB 1.627 33.355 31.823 -0.159 0.000 1.039 53 V HN 0.630 nan 8.190 nan 0.000 0.441 54 P HA 0.256 nan 4.420 nan 0.000 0.268 54 P C 0.742 178.000 177.300 -0.068 0.000 1.205 54 P CA 0.248 63.291 63.100 -0.095 0.000 0.771 54 P CB 0.958 32.600 31.700 -0.097 0.000 0.858 55 S N 1.688 117.353 115.700 -0.058 0.000 2.400 55 S HA -0.170 4.301 4.470 0.001 0.000 0.232 55 S C 1.200 175.793 174.600 -0.012 0.000 1.025 55 S CA 1.829 60.008 58.200 -0.035 0.000 0.993 55 S CB -0.693 62.483 63.200 -0.040 0.000 0.808 55 S HN 0.690 nan 8.310 nan 0.000 0.478 56 D N 0.594 120.980 120.400 -0.024 0.000 2.339 56 D HA 0.065 4.706 4.640 0.001 0.000 0.217 56 D C 0.418 176.705 176.300 -0.022 0.000 1.050 56 D CA -0.267 53.723 54.000 -0.017 0.000 0.856 56 D CB -0.499 40.288 40.800 -0.021 0.000 0.922 56 D HN 0.246 nan 8.370 nan 0.000 0.518 57 L N 2.356 123.558 121.223 -0.034 0.000 2.513 57 L HA 0.224 4.565 4.340 0.001 0.000 0.272 57 L C 0.319 177.192 176.870 0.004 0.000 1.187 57 L CA 0.081 54.894 54.840 -0.044 0.000 0.895 57 L CB 0.492 42.487 42.059 -0.107 0.000 1.147 57 L HN 0.133 nan 8.230 nan 0.000 0.483 58 T N 1.501 116.052 114.554 -0.006 0.000 2.899 58 T HA 0.300 4.651 4.350 0.001 0.000 0.284 58 T C 1.394 176.096 174.700 0.002 0.000 1.004 58 T CA -0.454 61.646 62.100 0.001 0.000 1.043 58 T CB 1.200 70.051 68.868 -0.029 0.000 1.013 58 T HN 0.391 nan 8.240 nan 0.000 0.518 59 V N 2.625 122.508 119.914 -0.051 0.000 2.324 59 V HA -0.108 4.013 4.120 0.001 0.000 0.250 59 V C 2.880 178.621 176.094 -0.588 0.000 1.060 59 V CA 2.549 64.681 62.300 -0.279 0.000 1.042 59 V CB -1.518 30.111 31.823 -0.324 0.000 0.650 59 V HN 1.137 nan 8.190 nan 0.000 0.450 60 G N -1.613 106.977 108.800 -0.350 0.000 2.422 60 G HA2 -0.336 3.625 3.960 0.001 0.000 0.218 60 G HA3 -0.336 3.625 3.960 0.001 0.000 0.218 60 G C 1.544 176.417 174.900 -0.045 0.000 1.146 60 G CA 0.988 45.969 45.100 -0.199 0.000 0.769 60 G HN 0.542 nan 8.290 nan 0.000 0.547 61 Q N -1.221 118.562 119.800 -0.028 0.000 2.123 61 Q HA -0.048 4.293 4.340 0.001 0.000 0.199 61 Q C 2.191 178.284 176.000 0.154 0.000 0.966 61 Q CA 0.628 56.459 55.803 0.047 0.000 0.845 61 Q CB -0.217 28.509 28.738 -0.019 0.000 0.907 61 Q HN 0.374 nan 8.270 nan 0.000 0.439 62 F N 0.164 120.066 119.950 -0.081 0.000 2.134 62 F HA -0.236 4.292 4.527 0.001 0.000 0.299 62 F C 1.601 177.369 175.800 -0.052 0.000 1.097 62 F CA 1.048 59.017 58.000 -0.050 0.000 1.264 62 F CB -0.641 38.371 39.000 0.019 0.000 1.001 62 F HN 0.168 nan 8.300 nan 0.000 0.479 63 Y N -0.880 119.380 120.300 -0.067 0.000 2.081 63 Y HA -0.296 4.255 4.550 0.001 0.000 0.280 63 Y C 2.524 178.391 175.900 -0.055 0.000 1.163 63 Y CA 1.340 59.312 58.100 -0.213 0.000 1.135 63 Y CB -1.798 36.503 38.460 -0.265 0.000 0.970 63 Y HN 0.156 nan 8.280 nan 0.000 0.498 64 F N 0.133 120.134 119.950 0.085 0.000 2.091 64 F HA -0.253 4.275 4.527 0.001 0.000 0.299 64 F C 2.066 177.873 175.800 0.012 0.000 1.103 64 F CA 1.539 59.552 58.000 0.021 0.000 1.228 64 F CB -0.570 38.431 39.000 0.002 0.000 0.984 64 F HN -0.052 nan 8.300 nan 0.000 0.477 65 L N -0.252 121.057 121.223 0.143 0.000 2.083 65 L HA -0.223 4.118 4.340 0.001 0.000 0.209 65 L C 2.469 179.315 176.870 -0.040 0.000 1.083 65 L CA 1.275 56.136 54.840 0.035 0.000 0.752 65 L CB -0.684 41.432 42.059 0.095 0.000 0.899 65 L HN 0.197 nan 8.230 nan 0.000 0.433 66 I N -0.530 120.057 120.570 0.027 0.000 2.252 66 I HA -0.269 3.902 4.170 0.001 0.000 0.245 66 I C 2.770 178.812 176.117 -0.125 0.000 1.102 66 I CA 1.188 62.458 61.300 -0.051 0.000 1.385 66 I CB -0.287 37.659 38.000 -0.091 0.000 1.064 66 I HN 0.186 nan 8.210 nan 0.000 0.414 67 R N 0.628 121.021 120.500 -0.179 0.000 2.105 67 R HA -0.216 4.125 4.340 0.001 0.000 0.239 67 R C 2.320 178.451 176.300 -0.281 0.000 1.135 67 R CA 1.405 57.372 56.100 -0.222 0.000 0.967 67 R CB -0.244 29.902 30.300 -0.257 0.000 0.861 67 R HN 0.335 nan 8.270 nan 0.000 0.442 68 K N 0.608 120.772 120.400 -0.394 0.000 2.031 68 K HA -0.181 4.140 4.320 0.001 0.000 0.205 68 K C 2.186 178.616 176.600 -0.283 0.000 1.049 68 K CA 1.206 57.250 56.287 -0.405 0.000 0.939 68 K CB -0.002 32.229 32.500 -0.448 0.000 0.717 68 K HN -0.137 nan 8.250 nan 0.000 0.438 69 R N 1.594 122.004 120.500 -0.150 0.000 2.091 69 R HA -0.110 4.230 4.340 0.001 0.000 0.238 69 R C 1.831 178.178 176.300 0.078 0.000 1.136 69 R CA 2.094 58.176 56.100 -0.030 0.000 0.959 69 R CB -0.409 29.892 30.300 0.001 0.000 0.856 69 R HN 0.542 nan 8.270 nan 0.000 0.437 70 I N -4.161 116.442 120.570 0.056 0.000 3.914 70 I HA 0.258 4.429 4.170 0.001 0.000 0.333 70 I C -0.626 175.609 176.117 0.197 0.000 1.449 70 I CA -0.282 61.102 61.300 0.140 0.000 1.135 70 I CB -0.176 37.874 38.000 0.085 0.000 1.073 70 I HN 0.202 nan 8.210 nan 0.000 0.401 71 H N 0.956 119.994 119.070 -0.053 0.000 2.756 71 H HA -0.101 4.456 4.556 0.001 0.000 0.315 71 H C -0.082 175.216 175.328 -0.051 0.000 1.210 71 H CA 0.230 56.246 56.048 -0.053 0.000 1.150 71 H CB -1.263 28.481 29.762 -0.030 0.000 1.463 71 H HN 0.466 nan 8.280 nan 0.000 0.427 72 L N 1.254 122.473 121.223 -0.007 0.000 2.349 72 L HA 0.183 4.524 4.340 0.001 0.000 0.275 72 L C 1.165 178.007 176.870 -0.046 0.000 1.115 72 L CA -0.052 54.773 54.840 -0.024 0.000 0.820 72 L CB 0.563 42.585 42.059 -0.062 0.000 1.135 72 L HN 0.157 nan 8.230 nan 0.000 0.445 73 R N 2.847 123.331 120.500 -0.027 0.000 2.623 73 R HA 0.253 4.594 4.340 0.001 0.000 0.271 73 R C 0.093 176.363 176.300 -0.049 0.000 1.043 73 R CA -0.314 55.769 56.100 -0.029 0.000 1.083 73 R CB 0.397 30.689 30.300 -0.014 0.000 0.974 73 R HN 0.733 nan 8.270 nan 0.000 0.436 74 A N 2.890 125.685 122.820 -0.042 0.000 2.565 74 A HA -0.048 4.273 4.320 0.001 0.000 0.237 74 A C 0.467 178.025 177.584 -0.043 0.000 1.053 74 A CA -0.079 51.934 52.037 -0.039 0.000 0.755 74 A CB 0.086 19.076 19.000 -0.017 0.000 0.980 74 A HN 0.869 nan 8.150 nan 0.000 0.506 75 E N 0.337 120.503 120.200 -0.056 0.000 2.808 75 E HA -0.214 4.137 4.350 0.001 0.000 0.263 75 E C -0.300 176.254 176.600 -0.076 0.000 1.151 75 E CA 1.635 57.993 56.400 -0.070 0.000 0.750 75 E CB -1.780 27.897 29.700 -0.039 0.000 1.357 75 E HN 0.789 nan 8.360 nan 0.000 0.439 76 D N -0.068 120.286 120.400 -0.077 0.000 2.423 76 D HA 0.305 4.946 4.640 0.001 0.000 0.238 76 D C 0.446 176.656 176.300 -0.150 0.000 1.142 76 D CA 0.649 54.602 54.000 -0.079 0.000 0.884 76 D CB 0.589 41.355 40.800 -0.057 0.000 1.199 76 D HN 0.263 nan 8.370 nan 0.000 0.438 77 A N 1.749 124.478 122.820 -0.152 0.000 2.425 77 A HA 0.464 4.784 4.320 0.001 0.000 0.249 77 A C -0.579 176.741 177.584 -0.439 0.000 1.084 77 A CA -0.133 51.713 52.037 -0.317 0.000 0.781 77 A CB 0.200 19.121 19.000 -0.132 0.000 1.019 77 A HN 0.430 nan 8.150 nan 0.000 0.490 78 L N 2.416 123.118 121.223 -0.868 0.000 2.543 78 L HA 0.778 5.119 4.340 0.001 0.000 0.265 78 L C -1.863 174.198 176.870 -1.349 0.000 0.945 78 L CA -0.171 54.191 54.840 -0.797 0.000 0.869 78 L CB 1.269 42.958 42.059 -0.617 0.000 1.294 78 L HN 0.567 nan 8.230 nan 0.000 0.405 79 F N 4.454 124.227 119.950 -0.296 0.000 2.576 79 F HA 0.653 5.180 4.527 0.001 0.000 0.313 79 F C -0.525 175.346 175.800 0.118 0.000 1.078 79 F CA -0.600 57.241 58.000 -0.265 0.000 0.921 79 F CB 1.819 40.654 39.000 -0.277 0.000 1.232 79 F HN 0.156 nan 8.300 nan 0.000 0.459 80 F N 1.675 121.768 119.950 0.238 0.000 2.399 80 F HA 0.599 5.127 4.527 0.002 0.000 0.328 80 F C -0.584 175.059 175.800 -0.263 0.000 1.084 80 F CA -1.932 56.153 58.000 0.140 0.000 1.053 80 F CB 1.146 40.239 39.000 0.154 0.000 1.209 80 F HN 0.147 nan 8.300 nan 0.000 0.502 81 F N 0.980 121.148 119.950 0.364 0.000 2.518 81 F HA 0.595 5.123 4.527 0.001 0.000 0.323 81 F C -0.596 175.257 175.800 0.090 0.000 1.129 81 F CA -1.049 57.055 58.000 0.173 0.000 0.920 81 F CB 1.811 40.860 39.000 0.082 0.000 1.160 81 F HN -0.051 nan 8.300 nan 0.000 0.440 82 V N 2.651 122.656 119.914 0.151 0.000 2.444 82 V HA 0.288 4.409 4.120 0.001 0.000 0.294 82 V C -0.138 175.871 176.094 -0.141 0.000 1.022 82 V CA -1.472 60.829 62.300 0.002 0.000 0.850 82 V CB 1.360 33.134 31.823 -0.083 0.000 0.992 82 V HN 0.877 nan 8.190 nan 0.000 0.426 83 N N 4.317 122.957 118.700 -0.100 0.000 2.707 83 N HA -0.252 4.489 4.740 0.001 0.000 0.253 83 N C 0.659 176.108 175.510 -0.101 0.000 0.998 83 N CA 0.709 53.690 53.050 -0.115 0.000 0.751 83 N CB -0.743 37.648 38.487 -0.161 0.000 0.920 83 N HN 0.862 nan 8.380 nan 0.000 0.539 84 N N -1.808 116.830 118.700 -0.104 0.000 2.800 84 N HA -0.175 4.566 4.740 0.001 0.000 0.250 84 N C -1.444 174.130 175.510 0.106 0.000 1.078 84 N CA 1.271 54.269 53.050 -0.086 0.000 0.804 84 N CB -0.652 37.736 38.487 -0.165 0.000 1.135 84 N HN 0.264 nan 8.380 nan 0.000 0.565 85 V N 1.316 121.299 119.914 0.114 0.000 2.604 85 V HA 0.470 4.591 4.120 0.001 0.000 0.305 85 V C 0.754 176.906 176.094 0.098 0.000 1.043 85 V CA -0.822 61.541 62.300 0.105 0.000 0.888 85 V CB 1.853 33.697 31.823 0.034 0.000 0.995 85 V HN 0.096 nan 8.190 nan 0.000 0.429 86 I N 7.664 128.251 120.570 0.029 0.000 2.421 86 I HA 0.221 4.392 4.170 0.001 0.000 0.291 86 I C -1.715 174.425 176.117 0.038 0.000 1.089 86 I CA -1.253 60.005 61.300 -0.070 0.000 1.354 86 I CB 0.935 38.842 38.000 -0.154 0.000 1.413 86 I HN 0.465 nan 8.210 nan 0.000 0.513 87 P HA 0.244 nan 4.420 nan 0.000 0.274 87 P C -2.539 174.809 177.300 0.079 0.000 1.231 87 P CA -1.340 61.815 63.100 0.091 0.000 0.790 87 P CB -0.195 31.578 31.700 0.121 0.000 0.951 88 P HA 0.002 nan 4.420 nan 0.000 0.272 88 P C 1.160 178.470 177.300 0.017 0.000 1.230 88 P CA 0.067 63.199 63.100 0.053 0.000 0.788 88 P CB 0.024 31.752 31.700 0.046 0.000 0.949 89 T N -2.237 112.324 114.554 0.012 0.000 2.849 89 T HA -0.111 4.239 4.350 0.001 0.000 0.270 89 T C 1.434 176.102 174.700 -0.053 0.000 1.066 89 T CA 1.363 63.427 62.100 -0.060 0.000 1.130 89 T CB -1.002 67.863 68.868 -0.006 0.000 0.864 89 T HN 0.324 nan 8.240 nan 0.000 0.481 90 S N 1.357 117.050 115.700 -0.012 0.000 2.603 90 S HA 0.527 4.998 4.470 0.001 0.000 0.220 90 S C 1.126 175.731 174.600 0.008 0.000 0.967 90 S CA -0.001 58.196 58.200 -0.005 0.000 0.920 90 S CB -0.301 62.902 63.200 0.005 0.000 0.773 90 S HN 0.865 nan 8.310 nan 0.000 0.529 91 A N 2.697 125.528 122.820 0.018 0.000 2.425 91 A HA 0.469 4.790 4.320 0.001 0.000 0.249 91 A C 0.822 178.437 177.584 0.052 0.000 1.084 91 A CA -0.351 51.714 52.037 0.046 0.000 0.781 91 A CB 0.039 19.082 19.000 0.073 0.000 1.019 91 A HN 0.361 nan 8.150 nan 0.000 0.490 92 T N 0.587 115.179 114.554 0.063 0.000 2.934 92 T HA 0.420 4.771 4.350 0.001 0.000 0.283 92 T C 1.297 176.064 174.700 0.110 0.000 1.005 92 T CA -0.778 61.363 62.100 0.068 0.000 1.041 92 T CB 0.711 69.606 68.868 0.046 0.000 1.042 92 T HN 0.441 nan 8.240 nan 0.000 0.505 93 M N 1.500 121.170 119.600 0.117 0.000 2.149 93 M HA 0.021 4.501 4.480 0.001 0.000 0.261 93 M C 2.585 178.978 176.300 0.157 0.000 1.064 93 M CA 1.959 57.352 55.300 0.155 0.000 1.102 93 M CB -1.960 30.718 32.600 0.131 0.000 1.369 93 M HN 0.974 nan 8.290 nan 0.000 0.408 94 G N -0.146 108.715 108.800 0.102 0.000 2.418 94 G HA2 -0.241 3.720 3.960 0.001 0.000 0.217 94 G HA3 -0.241 3.720 3.960 0.001 0.000 0.217 94 G C 1.515 176.506 174.900 0.152 0.000 1.158 94 G CA 0.606 45.769 45.100 0.105 0.000 0.771 94 G HN 0.509 nan 8.290 nan 0.000 0.545 95 Q N -0.238 119.634 119.800 0.119 0.000 2.050 95 Q HA 0.042 4.382 4.340 0.001 0.000 0.202 95 Q C 2.673 178.753 176.000 0.134 0.000 0.980 95 Q CA 1.020 56.887 55.803 0.107 0.000 0.840 95 Q CB -0.284 28.503 28.738 0.082 0.000 0.898 95 Q HN 0.438 nan 8.270 nan 0.000 0.424 96 L N -0.722 120.611 121.223 0.182 0.000 2.083 96 L HA -0.212 4.129 4.340 0.001 0.000 0.209 96 L C 2.346 179.362 176.870 0.244 0.000 1.083 96 L CA 1.220 56.208 54.840 0.246 0.000 0.752 96 L CB -0.495 41.716 42.059 0.254 0.000 0.899 96 L HN 0.272 nan 8.230 nan 0.000 0.433 97 Y N 0.575 120.962 120.300 0.144 0.000 2.145 97 Y HA -0.316 4.235 4.550 0.001 0.000 0.286 97 Y C 2.916 178.947 175.900 0.217 0.000 1.145 97 Y CA 1.886 60.085 58.100 0.166 0.000 1.148 97 Y CB -0.213 38.306 38.460 0.099 0.000 0.981 97 Y HN 0.154 nan 8.280 nan 0.000 0.507 98 Q N 0.790 120.770 119.800 0.299 0.000 2.096 98 Q HA -0.257 4.084 4.340 0.001 0.000 0.204 98 Q C 1.807 177.819 176.000 0.020 0.000 0.982 98 Q CA 2.397 58.329 55.803 0.214 0.000 0.850 98 Q CB -0.221 28.607 28.738 0.149 0.000 0.901 98 Q HN 0.706 nan 8.270 nan 0.000 0.422 99 E N -1.269 118.862 120.200 -0.115 0.000 2.112 99 E HA -0.109 4.242 4.350 0.001 0.000 0.190 99 E C 1.332 177.591 176.600 -0.568 0.000 0.979 99 E CA 0.729 56.889 56.400 -0.401 0.000 0.814 99 E CB 0.161 29.500 29.700 -0.600 0.000 0.762 99 E HN 0.492 nan 8.360 nan 0.000 0.460 100 H N -0.910 118.091 119.070 -0.114 0.000 3.233 100 H HA 0.074 4.631 4.556 0.001 0.000 0.263 100 H C -0.090 175.112 175.328 -0.210 0.000 1.168 100 H CA -0.079 55.889 56.048 -0.133 0.000 1.159 100 H CB 0.062 29.809 29.762 -0.025 0.000 1.593 100 H HN 0.284 nan 8.280 nan 0.000 0.580 101 H N 0.481 119.394 119.070 -0.261 0.000 2.948 101 H HA 0.203 4.760 4.556 0.001 0.000 0.351 101 H C 0.100 175.333 175.328 -0.159 0.000 1.079 101 H CA 0.061 55.873 56.048 -0.393 0.000 1.407 101 H CB 0.933 30.009 29.762 -1.143 0.000 1.373 101 H HN 0.112 nan 8.280 nan 0.000 0.605 102 E N 1.481 121.733 120.200 0.085 0.000 2.330 102 E HA 0.045 4.395 4.350 0.001 0.000 0.256 102 E C 0.787 177.464 176.600 0.129 0.000 1.146 102 E CA -0.831 55.625 56.400 0.092 0.000 0.945 102 E CB 0.662 30.479 29.700 0.195 0.000 1.182 102 E HN 0.744 nan 8.360 nan 0.000 0.480 103 E N 1.112 121.390 120.200 0.130 0.000 2.409 103 E HA -0.137 4.214 4.350 0.001 0.000 0.198 103 E C 0.668 177.390 176.600 0.203 0.000 1.024 103 E CA 0.665 57.135 56.400 0.117 0.000 0.861 103 E CB -0.102 29.718 29.700 0.200 0.000 0.788 103 E HN 0.429 nan 8.360 nan 0.000 0.521 104 D N -1.001 119.592 120.400 0.322 0.000 2.328 104 D HA -0.085 4.555 4.640 0.001 0.000 0.221 104 D C 0.241 176.868 176.300 0.545 0.000 1.072 104 D CA -0.378 53.804 54.000 0.303 0.000 0.850 104 D CB -0.507 40.441 40.800 0.247 0.000 0.922 104 D HN 0.020 nan 8.370 nan 0.000 0.516 105 F N -2.063 118.030 119.950 0.238 0.000 2.794 105 F HA -0.215 4.313 4.527 0.001 0.000 0.335 105 F C -0.150 175.692 175.800 0.070 0.000 0.653 105 F CA 0.178 58.245 58.000 0.111 0.000 1.266 105 F CB -2.303 36.678 39.000 -0.031 0.000 1.666 105 F HN -0.051 nan 8.300 nan 0.000 0.314 106 F N 0.539 120.659 119.950 0.284 0.000 2.425 106 F HA 0.607 5.135 4.527 0.001 0.000 0.331 106 F C 0.259 176.104 175.800 0.075 0.000 1.085 106 F CA -1.206 56.869 58.000 0.124 0.000 1.028 106 F CB 1.173 40.042 39.000 -0.220 0.000 1.177 106 F HN -0.206 nan 8.300 nan 0.000 0.487 107 L N 3.301 124.666 121.223 0.237 0.000 2.312 107 L HA 0.406 4.747 4.340 0.001 0.000 0.281 107 L C -1.578 175.210 176.870 -0.136 0.000 1.070 107 L CA -0.427 54.491 54.840 0.131 0.000 0.805 107 L CB 0.250 42.455 42.059 0.244 0.000 1.174 107 L HN 0.396 nan 8.230 nan 0.000 0.434 108 Y N 5.594 125.817 120.300 -0.127 0.000 2.335 108 Y HA 0.604 5.154 4.550 0.001 0.000 0.338 108 Y C -0.213 175.562 175.900 -0.208 0.000 0.977 108 Y CA -0.426 57.418 58.100 -0.427 0.000 1.114 108 Y CB 1.443 39.301 38.460 -1.003 0.000 1.182 108 Y HN 0.408 nan 8.280 nan 0.000 0.463 109 I N 3.355 123.920 120.570 -0.009 0.000 2.447 109 I HA 0.601 4.772 4.170 0.001 0.000 0.287 109 I C -0.432 175.889 176.117 0.340 0.000 1.023 109 I CA -0.930 60.394 61.300 0.040 0.000 1.083 109 I CB 1.612 39.355 38.000 -0.428 0.000 1.245 109 I HN 0.663 nan 8.210 nan 0.000 0.434 110 A N 6.332 129.455 122.820 0.504 0.000 2.304 110 A HA 0.730 5.051 4.320 0.001 0.000 0.301 110 A C -1.085 176.845 177.584 0.576 0.000 1.132 110 A CA -0.238 52.099 52.037 0.500 0.000 0.819 110 A CB 0.622 19.861 19.000 0.398 0.000 1.094 110 A HN 0.684 nan 8.150 nan 0.000 0.492 111 Y N 0.101 120.643 120.300 0.403 0.000 2.524 111 Y HA 0.831 5.381 4.550 0.001 0.000 0.344 111 Y C -0.173 175.972 175.900 0.407 0.000 1.012 111 Y CA -0.891 57.493 58.100 0.474 0.000 1.068 111 Y CB 1.509 40.222 38.460 0.421 0.000 1.249 111 Y HN 0.714 nan 8.280 nan 0.000 0.468 112 S N 0.263 116.266 115.700 0.505 0.000 2.625 112 S HA 0.238 4.709 4.470 0.001 0.000 0.271 112 S C -0.680 174.126 174.600 0.343 0.000 1.161 112 S CA -0.267 58.136 58.200 0.337 0.000 0.820 112 S CB 1.133 64.603 63.200 0.450 0.000 1.137 112 S HN 0.936 nan 8.310 nan 0.000 0.470 113 D N 0.662 121.203 120.400 0.235 0.000 2.339 113 D HA 0.161 4.801 4.640 0.001 0.000 0.217 113 D C -0.130 176.368 176.300 0.329 0.000 1.050 113 D CA 0.241 54.356 54.000 0.192 0.000 0.856 113 D CB 0.237 41.097 40.800 0.100 0.000 0.922 113 D HN 0.351 nan 8.370 nan 0.000 0.518 114 E N 0.021 120.465 120.200 0.407 0.000 2.312 114 E HA 0.187 4.538 4.350 0.001 0.000 0.267 114 E C 0.334 177.071 176.600 0.228 0.000 0.894 114 E CA -0.395 56.190 56.400 0.308 0.000 0.773 114 E CB 2.096 31.879 29.700 0.139 0.000 1.241 114 E HN 0.049 nan 8.360 nan 0.000 0.432 115 S N -0.455 115.133 115.700 -0.187 0.000 2.603 115 S HA 0.108 4.579 4.470 0.001 0.000 0.220 115 S C 0.641 175.286 174.600 0.076 0.000 0.967 115 S CA -0.235 57.650 58.200 -0.526 0.000 0.920 115 S CB 0.084 62.818 63.200 -0.777 0.000 0.773 115 S HN 0.173 nan 8.310 nan 0.000 0.529 116 V N 2.225 122.208 119.914 0.114 0.000 2.448 116 V HA 0.327 4.447 4.120 0.001 0.000 0.295 116 V C -0.765 175.274 176.094 -0.091 0.000 1.025 116 V CA -1.089 61.249 62.300 0.064 0.000 0.859 116 V CB 1.046 32.871 31.823 0.003 0.000 0.988 116 V HN 0.463 nan 8.190 nan 0.000 0.431 117 Y N 5.117 125.107 120.300 -0.517 0.000 2.601 117 Y HA 0.514 5.064 4.550 0.001 0.000 0.350 117 Y C 0.679 176.356 175.900 -0.372 0.000 1.230 117 Y CA 1.095 58.725 58.100 -0.783 0.000 1.733 117 Y CB -0.396 37.464 38.460 -0.999 0.000 1.497 117 Y HN 0.927 nan 8.280 nan 0.000 0.472 118 G N 0.000 108.515 108.800 -0.475 0.000 5.446 118 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 118 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 118 G CA 0.000 44.891 45.100 -0.348 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925