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 2zqm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQNIPPQVQA MLGQLESYQQ QLQLVVQQKQ KVQLELTEAK KALDEIESLP DATA SEQUENCE DDAVVYKTVG TLIVKTTKDK AVAELKEKIE TLEVRLNALE RQEKKLNEKL DATA SEQUENCE KELTAQIQSA LRPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 Q N 1.729 121.530 119.800 0.001 0.000 2.296 2 Q HA 0.300 4.640 4.340 -0.000 0.000 0.262 2 Q C -1.283 174.718 176.000 0.001 0.000 0.981 2 Q CA -0.001 55.802 55.803 0.001 0.000 0.905 2 Q CB 0.661 29.400 28.738 0.001 0.000 1.186 2 Q HN 0.653 nan 8.270 nan 0.000 0.399 3 N N 6.157 124.858 118.700 0.001 0.000 2.621 3 N HA 0.291 5.031 4.740 -0.000 0.000 0.237 3 N C -0.789 174.721 175.510 0.001 0.000 0.997 3 N CA -0.198 52.852 53.050 0.000 0.000 0.918 3 N CB 0.895 39.382 38.487 0.000 0.000 1.122 3 N HN 0.589 nan 8.380 nan 0.000 0.510 4 I N 3.247 123.817 120.570 0.000 0.000 2.436 4 I HA 0.151 4.321 4.170 -0.000 0.000 0.289 4 I C -1.932 174.185 176.117 -0.000 0.000 1.083 4 I CA -1.551 59.749 61.300 0.000 0.000 1.372 4 I CB 0.435 38.435 38.000 0.000 0.000 1.408 4 I HN 0.057 nan 8.210 nan 0.000 0.516 5 P HA 0.075 nan 4.420 nan 0.000 0.268 5 P C -2.052 175.247 177.300 -0.002 0.000 1.208 5 P CA -1.011 62.089 63.100 -0.000 0.000 0.777 5 P CB 0.100 31.800 31.700 0.000 0.000 0.875 6 P HA -0.204 nan 4.420 nan 0.000 0.216 6 P C 1.328 178.625 177.300 -0.005 0.000 1.150 6 P CA 1.777 64.874 63.100 -0.004 0.000 0.843 6 P CB -0.164 31.534 31.700 -0.004 0.000 0.787 7 Q N -1.070 118.728 119.800 -0.003 0.000 2.167 7 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 7 Q C 1.946 177.945 176.000 -0.003 0.000 0.970 7 Q CA 1.084 56.885 55.803 -0.003 0.000 0.855 7 Q CB -0.488 28.249 28.738 -0.001 0.000 0.911 7 Q HN 0.172 nan 8.270 nan 0.000 0.438 8 V N 1.007 120.920 119.914 -0.001 0.000 2.591 8 V HA -0.208 3.912 4.120 -0.000 0.000 0.249 8 V C 1.994 178.087 176.094 -0.002 0.000 1.053 8 V CA 1.459 63.760 62.300 0.001 0.000 1.068 8 V CB -0.425 31.400 31.823 0.003 0.000 0.689 8 V HN 0.345 nan 8.190 nan 0.000 0.462 9 Q N 0.296 120.094 119.800 -0.004 0.000 2.170 9 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 9 Q C 2.412 178.405 176.000 -0.013 0.000 0.976 9 Q CA 1.664 57.462 55.803 -0.007 0.000 0.858 9 Q CB -0.367 28.367 28.738 -0.007 0.000 0.907 9 Q HN 0.670 nan 8.270 nan 0.000 0.433 10 A N 0.915 123.726 122.820 -0.015 0.000 1.898 10 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 10 A C 2.070 179.637 177.584 -0.030 0.000 1.181 10 A CA 1.165 53.187 52.037 -0.024 0.000 0.620 10 A CB -0.410 18.577 19.000 -0.021 0.000 0.819 10 A HN 0.264 nan 8.150 nan 0.000 0.442 11 M N -0.578 119.012 119.600 -0.016 0.000 2.117 11 M HA -0.082 4.398 4.480 -0.000 0.000 0.262 11 M C 2.065 178.360 176.300 -0.009 0.000 1.065 11 M CA 1.288 56.583 55.300 -0.009 0.000 1.114 11 M CB -0.551 32.055 32.600 0.010 0.000 1.361 11 M HN 0.331 nan 8.290 nan 0.000 0.408 12 L N -0.212 121.008 121.223 -0.006 0.000 2.083 12 L HA -0.123 4.216 4.340 -0.000 0.000 0.209 12 L C 2.709 179.570 176.870 -0.016 0.000 1.083 12 L CA 1.283 56.121 54.840 -0.003 0.000 0.752 12 L CB -1.123 40.935 42.059 -0.001 0.000 0.899 12 L HN 0.418 nan 8.230 nan 0.000 0.433 13 G N -0.994 107.787 108.800 -0.031 0.000 2.402 13 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.216 13 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.216 13 G C 1.519 176.370 174.900 -0.082 0.000 1.162 13 G CA 0.567 45.640 45.100 -0.045 0.000 0.777 13 G HN 0.266 nan 8.290 nan 0.000 0.539 14 Q N -0.124 119.606 119.800 -0.116 0.000 2.167 14 Q HA 0.031 4.371 4.340 -0.000 0.000 0.202 14 Q C 2.306 178.163 176.000 -0.239 0.000 0.970 14 Q CA 0.931 56.584 55.803 -0.250 0.000 0.855 14 Q CB -0.458 28.112 28.738 -0.280 0.000 0.911 14 Q HN 0.393 nan 8.270 nan 0.000 0.438 15 L N 0.618 121.812 121.223 -0.049 0.000 2.046 15 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 15 L C 2.212 179.122 176.870 0.066 0.000 1.077 15 L CA 2.376 57.266 54.840 0.082 0.000 0.747 15 L CB -0.571 41.532 42.059 0.073 0.000 0.896 15 L HN 0.437 nan 8.230 nan 0.000 0.432 16 E N -1.248 118.958 120.200 0.010 0.000 2.106 16 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 16 E C 2.027 178.630 176.600 0.006 0.000 0.984 16 E CA 1.225 57.632 56.400 0.012 0.000 0.806 16 E CB -0.011 29.687 29.700 -0.004 0.000 0.750 16 E HN 0.579 nan 8.360 nan 0.000 0.458 17 S N -0.175 115.495 115.700 -0.051 0.000 2.368 17 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 17 S C 1.593 176.206 174.600 0.021 0.000 1.030 17 S CA 0.990 59.151 58.200 -0.065 0.000 0.999 17 S CB -0.371 62.729 63.200 -0.167 0.000 0.844 17 S HN 0.376 nan 8.310 nan 0.000 0.459 18 Y N 2.177 122.477 120.300 0.000 0.000 2.224 18 Y HA -0.093 4.457 4.550 0.000 0.000 0.289 18 Y C 2.587 178.487 175.900 0.000 0.000 1.146 18 Y CA 0.575 58.675 58.100 0.000 0.000 1.182 18 Y CB -0.883 37.577 38.460 0.000 0.000 0.983 18 Y HN 0.333 nan 8.280 nan 0.000 0.524 19 Q N -0.308 119.593 119.800 0.169 0.000 2.084 19 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 19 Q C 2.168 178.207 176.000 0.065 0.000 0.978 19 Q CA 1.760 57.617 55.803 0.091 0.000 0.844 19 Q CB -0.219 28.558 28.738 0.064 0.000 0.898 19 Q HN 0.595 nan 8.270 nan 0.000 0.426 20 Q N 0.213 120.048 119.800 0.058 0.000 2.079 20 Q HA -0.192 4.147 4.340 -0.000 0.000 0.200 20 Q C 2.063 178.091 176.000 0.046 0.000 0.974 20 Q CA 1.152 56.978 55.803 0.039 0.000 0.840 20 Q CB -0.008 28.745 28.738 0.025 0.000 0.898 20 Q HN 0.419 nan 8.270 nan 0.000 0.430 21 Q N 0.286 120.128 119.800 0.070 0.000 2.084 21 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 21 Q C 2.104 178.137 176.000 0.055 0.000 0.978 21 Q CA 1.043 56.890 55.803 0.073 0.000 0.844 21 Q CB -0.120 28.692 28.738 0.123 0.000 0.898 21 Q HN 0.251 nan 8.270 nan 0.000 0.426 22 L N 0.721 121.977 121.223 0.056 0.000 2.056 22 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 22 L C 2.328 179.210 176.870 0.021 0.000 1.078 22 L CA 1.821 56.677 54.840 0.028 0.000 0.749 22 L CB -0.506 41.565 42.059 0.020 0.000 0.901 22 L HN 0.208 nan 8.230 nan 0.000 0.433 23 Q N -0.956 118.860 119.800 0.025 0.000 2.096 23 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 23 Q C 2.249 178.259 176.000 0.016 0.000 0.982 23 Q CA 2.313 58.126 55.803 0.018 0.000 0.850 23 Q CB -0.299 28.451 28.738 0.019 0.000 0.901 23 Q HN 0.544 nan 8.270 nan 0.000 0.422 24 L N -0.172 121.062 121.223 0.019 0.000 2.027 24 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 24 L C 2.173 179.051 176.870 0.013 0.000 1.074 24 L CA 1.461 56.310 54.840 0.016 0.000 0.745 24 L CB -0.682 41.388 42.059 0.018 0.000 0.898 24 L HN 0.071 nan 8.230 nan 0.000 0.433 25 V N -0.945 118.977 119.914 0.014 0.000 2.332 25 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 25 V C 2.539 178.636 176.094 0.006 0.000 1.055 25 V CA 1.695 64.001 62.300 0.009 0.000 1.038 25 V CB -0.499 31.329 31.823 0.007 0.000 0.651 25 V HN 0.375 nan 8.190 nan 0.000 0.450 26 V N -0.475 119.442 119.914 0.006 0.000 2.427 26 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 26 V C 2.427 178.523 176.094 0.004 0.000 1.051 26 V CA 1.984 64.287 62.300 0.004 0.000 1.048 26 V CB -0.657 31.168 31.823 0.004 0.000 0.666 26 V HN 0.612 nan 8.190 nan 0.000 0.456 27 Q N -0.581 119.222 119.800 0.006 0.000 2.119 27 Q HA -0.244 4.096 4.340 -0.000 0.000 0.201 27 Q C 2.324 178.327 176.000 0.005 0.000 0.972 27 Q CA 1.541 57.348 55.803 0.006 0.000 0.847 27 Q CB -0.186 28.556 28.738 0.007 0.000 0.903 27 Q HN 0.694 nan 8.270 nan 0.000 0.433 28 Q N 0.701 120.504 119.800 0.005 0.000 2.079 28 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 28 Q C 2.014 178.016 176.000 0.003 0.000 0.974 28 Q CA 1.001 56.806 55.803 0.005 0.000 0.840 28 Q CB -0.078 28.663 28.738 0.005 0.000 0.898 28 Q HN 0.202 nan 8.270 nan 0.000 0.430 29 K N 1.013 121.415 120.400 0.003 0.000 2.057 29 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 29 K C 1.990 178.591 176.600 0.001 0.000 1.049 29 K CA 1.443 57.731 56.287 0.001 0.000 0.931 29 K CB 0.099 32.599 32.500 0.000 0.000 0.714 29 K HN 0.224 nan 8.250 nan 0.000 0.440 30 Q N 0.230 120.031 119.800 0.002 0.000 2.167 30 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 30 Q C 2.052 178.053 176.000 0.002 0.000 0.970 30 Q CA 1.369 57.174 55.803 0.002 0.000 0.855 30 Q CB -0.015 28.724 28.738 0.002 0.000 0.911 30 Q HN 0.264 nan 8.270 nan 0.000 0.438 31 K N 0.604 121.006 120.400 0.003 0.000 2.025 31 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 31 K C 1.982 178.584 176.600 0.003 0.000 1.049 31 K CA 1.046 57.335 56.287 0.003 0.000 0.933 31 K CB 0.057 32.559 32.500 0.003 0.000 0.714 31 K HN 0.001 nan 8.250 nan 0.000 0.438 32 V N 1.432 121.347 119.914 0.002 0.000 2.332 32 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 32 V C 2.506 178.601 176.094 0.002 0.000 1.055 32 V CA 2.108 64.409 62.300 0.002 0.000 1.038 32 V CB -0.536 31.288 31.823 0.002 0.000 0.651 32 V HN 0.466 nan 8.190 nan 0.000 0.450 33 Q N -0.166 119.635 119.800 0.001 0.000 2.124 33 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 33 Q C 1.917 177.918 176.000 0.001 0.000 0.977 33 Q CA 1.806 57.610 55.803 0.001 0.000 0.850 33 Q CB -0.525 28.213 28.738 0.001 0.000 0.901 33 Q HN 0.540 nan 8.270 nan 0.000 0.429 34 L N 0.554 121.779 121.223 0.002 0.000 2.027 34 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 34 L C 1.776 178.647 176.870 0.002 0.000 1.074 34 L CA 2.013 56.855 54.840 0.002 0.000 0.745 34 L CB -0.658 41.403 42.059 0.002 0.000 0.898 34 L HN 0.277 nan 8.230 nan 0.000 0.433 35 E N -0.739 119.463 120.200 0.003 0.000 2.110 35 E HA -0.247 4.102 4.350 -0.000 0.000 0.193 35 E C 2.111 178.712 176.600 0.003 0.000 0.988 35 E CA 1.365 57.767 56.400 0.003 0.000 0.804 35 E CB -0.300 29.402 29.700 0.003 0.000 0.745 35 E HN 0.420 nan 8.360 nan 0.000 0.458 36 L N 0.789 122.013 121.223 0.002 0.000 2.093 36 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 36 L C 2.152 179.023 176.870 0.002 0.000 1.085 36 L CA 1.840 56.681 54.840 0.002 0.000 0.755 36 L CB -0.597 41.462 42.059 0.001 0.000 0.904 36 L HN 0.002 nan 8.230 nan 0.000 0.435 37 T N -0.404 114.151 114.554 0.002 0.000 2.777 37 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 37 T C 1.651 176.353 174.700 0.002 0.000 1.040 37 T CA 1.739 63.840 62.100 0.002 0.000 1.141 37 T CB -0.201 68.668 68.868 0.002 0.000 0.868 37 T HN 0.483 nan 8.240 nan 0.000 0.444 38 E N 1.282 121.483 120.200 0.003 0.000 2.077 38 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 38 E C 2.568 179.170 176.600 0.004 0.000 0.989 38 E CA 0.999 57.401 56.400 0.003 0.000 0.800 38 E CB -0.238 29.464 29.700 0.004 0.000 0.746 38 E HN 0.471 nan 8.360 nan 0.000 0.452 39 A N 1.729 124.551 122.820 0.004 0.000 1.902 39 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 39 A C 1.972 179.558 177.584 0.003 0.000 1.181 39 A CA 1.415 53.454 52.037 0.004 0.000 0.623 39 A CB -0.266 18.736 19.000 0.003 0.000 0.818 39 A HN 0.036 nan 8.150 nan 0.000 0.443 40 K N -0.196 120.206 120.400 0.003 0.000 2.097 40 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 40 K C 2.060 178.661 176.600 0.003 0.000 1.050 40 K CA 1.518 57.807 56.287 0.002 0.000 0.938 40 K CB -0.153 32.348 32.500 0.002 0.000 0.718 40 K HN 0.422 nan 8.250 nan 0.000 0.442 41 K N 0.485 120.886 120.400 0.003 0.000 2.057 41 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 41 K C 2.219 178.822 176.600 0.004 0.000 1.049 41 K CA 1.279 57.568 56.287 0.003 0.000 0.931 41 K CB -0.138 32.365 32.500 0.004 0.000 0.714 41 K HN 0.112 nan 8.250 nan 0.000 0.440 42 A N 1.405 124.228 122.820 0.005 0.000 1.902 42 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 42 A C 2.097 179.684 177.584 0.006 0.000 1.181 42 A CA 1.168 53.209 52.037 0.006 0.000 0.623 42 A CB -0.497 18.507 19.000 0.007 0.000 0.818 42 A HN 0.250 nan 8.150 nan 0.000 0.443 43 L N 0.080 121.306 121.223 0.004 0.000 2.046 43 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 43 L C 1.885 178.757 176.870 0.003 0.000 1.077 43 L CA 2.680 57.522 54.840 0.003 0.000 0.747 43 L CB -0.693 41.367 42.059 0.002 0.000 0.896 43 L HN 0.397 nan 8.230 nan 0.000 0.432 44 D N -0.368 120.034 120.400 0.003 0.000 2.104 44 D HA -0.284 4.356 4.640 -0.000 0.000 0.194 44 D C 2.139 178.441 176.300 0.003 0.000 0.994 44 D CA 1.624 55.625 54.000 0.002 0.000 0.830 44 D CB 0.028 40.830 40.800 0.002 0.000 0.959 44 D HN 0.627 nan 8.370 nan 0.000 0.452 45 E N -0.506 119.696 120.200 0.004 0.000 2.077 45 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 45 E C 2.150 178.754 176.600 0.006 0.000 0.989 45 E CA 0.813 57.216 56.400 0.005 0.000 0.800 45 E CB -0.041 29.663 29.700 0.007 0.000 0.746 45 E HN 0.197 nan 8.360 nan 0.000 0.452 46 I N 1.537 122.111 120.570 0.006 0.000 2.315 46 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 46 I C 2.038 178.157 176.117 0.002 0.000 1.117 46 I CA 1.347 62.650 61.300 0.005 0.000 1.404 46 I CB -1.063 36.939 38.000 0.004 0.000 1.071 46 I HN 0.259 nan 8.210 nan 0.000 0.419 47 E N 0.722 120.923 120.200 0.001 0.000 2.268 47 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 47 E C 2.081 178.681 176.600 0.000 0.000 0.995 47 E CA 1.381 57.781 56.400 -0.000 0.000 0.836 47 E CB -0.011 29.689 29.700 -0.000 0.000 0.763 47 E HN 0.501 nan 8.360 nan 0.000 0.491 48 S N 0.247 115.948 115.700 0.002 0.000 2.561 48 S HA 0.018 4.488 4.470 -0.000 0.000 0.225 48 S C 0.945 175.546 174.600 0.002 0.000 0.977 48 S CA -0.120 58.081 58.200 0.002 0.000 0.926 48 S CB -0.242 62.959 63.200 0.003 0.000 0.769 48 S HN 0.035 nan 8.310 nan 0.000 0.533 49 L N 2.709 123.933 121.223 0.002 0.000 2.452 49 L HA 0.362 4.701 4.340 -0.000 0.000 0.267 49 L C -1.977 174.893 176.870 -0.000 0.000 1.188 49 L CA -2.217 52.624 54.840 0.002 0.000 0.821 49 L CB -0.009 42.052 42.059 0.003 0.000 1.102 49 L HN 0.089 nan 8.230 nan 0.000 0.470 50 P HA -0.014 nan 4.420 nan 0.000 0.271 50 P C -0.211 177.086 177.300 -0.005 0.000 1.218 50 P CA -0.195 62.904 63.100 -0.002 0.000 0.780 50 P CB 0.845 32.545 31.700 -0.000 0.000 0.901 51 D N 1.155 121.552 120.400 -0.006 0.000 2.228 51 D HA -0.206 4.433 4.640 -0.000 0.000 0.203 51 D C 0.996 177.288 176.300 -0.014 0.000 0.988 51 D CA 1.440 55.434 54.000 -0.010 0.000 0.864 51 D CB -0.129 40.666 40.800 -0.009 0.000 0.928 51 D HN 0.412 nan 8.370 nan 0.000 0.469 52 D N -0.629 119.764 120.400 -0.012 0.000 2.342 52 D HA 0.103 4.742 4.640 -0.000 0.000 0.221 52 D C 0.244 176.535 176.300 -0.016 0.000 1.101 52 D CA -0.229 53.762 54.000 -0.015 0.000 0.837 52 D CB -0.456 40.338 40.800 -0.011 0.000 0.938 52 D HN 0.163 nan 8.370 nan 0.000 0.508 53 A N 0.705 123.517 122.820 -0.013 0.000 2.498 53 A HA 0.257 4.576 4.320 -0.000 0.000 0.239 53 A C 0.295 177.865 177.584 -0.023 0.000 1.068 53 A CA -0.411 51.621 52.037 -0.008 0.000 0.766 53 A CB 0.700 19.699 19.000 -0.002 0.000 1.003 53 A HN 0.210 nan 8.150 nan 0.000 0.497 54 V N 4.038 123.944 119.914 -0.013 0.000 2.555 54 V HA 0.475 4.594 4.120 -0.000 0.000 0.286 54 V C -0.276 175.789 176.094 -0.048 0.000 1.044 54 V CA 0.160 62.432 62.300 -0.048 0.000 1.026 54 V CB 0.838 32.671 31.823 0.016 0.000 0.981 54 V HN 0.679 nan 8.190 nan 0.000 0.480 55 V N 7.505 127.322 119.914 -0.162 0.000 2.760 55 V HA 0.539 4.659 4.120 -0.000 0.000 0.309 55 V C -1.120 174.818 176.094 -0.260 0.000 1.077 55 V CA -0.727 61.513 62.300 -0.100 0.000 0.910 55 V CB 1.828 33.617 31.823 -0.057 0.000 1.008 55 V HN 0.842 nan 8.190 nan 0.000 0.424 56 Y N 2.797 123.097 120.300 0.000 0.000 2.524 56 Y HA 0.726 5.276 4.550 -0.000 0.000 0.344 56 Y C 0.244 176.144 175.900 0.000 0.000 1.012 56 Y CA -0.891 57.209 58.100 0.000 0.000 1.068 56 Y CB 2.191 40.651 38.460 0.000 0.000 1.249 56 Y HN 0.648 nan 8.280 nan 0.000 0.468 57 K N -0.921 119.568 120.400 0.148 0.000 2.395 57 K HA 0.747 5.067 4.320 -0.000 0.000 0.247 57 K C -1.215 175.434 176.600 0.080 0.000 0.973 57 K CA -0.997 55.341 56.287 0.086 0.000 0.828 57 K CB 1.896 34.422 32.500 0.043 0.000 1.272 57 K HN 0.587 nan 8.250 nan 0.000 0.439 58 T N -1.323 113.262 114.554 0.053 0.000 2.875 58 T HA 0.440 4.790 4.350 -0.000 0.000 0.284 58 T C -0.274 174.444 174.700 0.029 0.000 0.995 58 T CA -0.780 61.343 62.100 0.039 0.000 1.060 58 T CB 1.103 69.987 68.868 0.026 0.000 0.967 58 T HN 0.317 nan 8.240 nan 0.000 0.476 59 V N 3.558 123.488 119.914 0.026 0.000 2.327 59 V HA 0.635 4.754 4.120 -0.000 0.000 0.272 59 V C 1.182 177.285 176.094 0.015 0.000 1.019 59 V CA 0.203 62.514 62.300 0.019 0.000 0.814 59 V CB -0.085 31.750 31.823 0.020 0.000 1.040 59 V HN 1.509 nan 8.190 nan 0.000 0.440 60 G N 4.811 113.618 108.800 0.012 0.000 2.561 60 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.289 60 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.289 60 G C 1.004 175.909 174.900 0.008 0.000 1.169 60 G CA 0.917 46.022 45.100 0.009 0.000 0.980 60 G HN 1.275 nan 8.290 nan 0.000 0.550 61 T N -0.173 114.384 114.554 0.006 0.000 3.107 61 T HA 0.605 4.955 4.350 -0.000 0.000 0.249 61 T C 1.027 175.730 174.700 0.005 0.000 1.096 61 T CA 0.822 62.924 62.100 0.004 0.000 1.012 61 T CB -0.177 68.692 68.868 0.002 0.000 0.977 61 T HN 0.596 nan 8.240 nan 0.000 0.527 62 L N 0.681 121.910 121.223 0.010 0.000 2.358 62 L HA 0.671 5.011 4.340 -0.000 0.000 0.268 62 L C -0.301 176.583 176.870 0.023 0.000 1.032 62 L CA -1.466 53.383 54.840 0.014 0.000 0.805 62 L CB 1.599 43.669 42.059 0.017 0.000 1.253 62 L HN 0.083 nan 8.230 nan 0.000 0.452 63 I N 2.003 122.591 120.570 0.030 0.000 2.478 63 I HA 0.439 4.608 4.170 -0.000 0.000 0.287 63 I C -0.656 175.525 176.117 0.107 0.000 1.042 63 I CA -0.717 60.617 61.300 0.056 0.000 1.067 63 I CB 2.047 40.052 38.000 0.009 0.000 1.233 63 I HN 0.297 nan 8.210 nan 0.000 0.431 64 V N 2.334 122.335 119.914 0.146 0.000 3.001 64 V HA 0.578 4.698 4.120 -0.000 0.000 0.314 64 V C -0.406 175.795 176.094 0.179 0.000 1.099 64 V CA -1.046 61.347 62.300 0.155 0.000 0.989 64 V CB 1.923 33.789 31.823 0.072 0.000 1.040 64 V HN 0.688 nan 8.190 nan 0.000 0.434 65 K N 0.846 121.289 120.400 0.071 0.000 2.270 65 K HA 0.565 4.885 4.320 -0.000 0.000 0.276 65 K C -0.145 176.361 176.600 -0.156 0.000 1.023 65 K CA 0.205 56.352 56.287 -0.232 0.000 0.955 65 K CB 1.195 33.520 32.500 -0.292 0.000 0.975 65 K HN 1.111 nan 8.250 nan 0.000 0.471 66 T N 0.414 114.844 114.554 -0.206 0.000 2.565 66 T HA 0.483 4.832 4.350 -0.000 0.000 0.266 66 T C -1.052 173.569 174.700 -0.132 0.000 0.905 66 T CA -0.368 61.663 62.100 -0.114 0.000 1.122 66 T CB 1.219 70.051 68.868 -0.060 0.000 1.437 66 T HN 0.794 nan 8.240 nan 0.000 0.506 67 T N -1.241 113.262 114.554 -0.084 0.000 2.865 67 T HA 0.470 4.820 4.350 -0.000 0.000 0.294 67 T C 0.882 175.552 174.700 -0.050 0.000 1.119 67 T CA -0.651 61.404 62.100 -0.074 0.000 1.007 67 T CB 1.737 70.571 68.868 -0.056 0.000 1.225 67 T HN 0.683 nan 8.240 nan 0.000 0.515 68 K N 0.168 120.544 120.400 -0.041 0.000 2.032 68 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 68 K C 1.263 177.851 176.600 -0.020 0.000 1.048 68 K CA 2.152 58.424 56.287 -0.025 0.000 0.927 68 K CB -0.459 32.029 32.500 -0.020 0.000 0.712 68 K HN 0.599 nan 8.250 nan 0.000 0.441 69 D N 0.549 120.937 120.400 -0.020 0.000 2.144 69 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 69 D C 1.760 178.051 176.300 -0.015 0.000 0.984 69 D CA 1.271 55.262 54.000 -0.016 0.000 0.834 69 D CB 0.060 40.851 40.800 -0.015 0.000 0.955 69 D HN 0.287 nan 8.370 nan 0.000 0.465 70 K N 0.303 120.692 120.400 -0.019 0.000 2.097 70 K HA 0.034 4.353 4.320 -0.000 0.000 0.205 70 K C 2.098 178.691 176.600 -0.012 0.000 1.050 70 K CA 1.037 57.314 56.287 -0.016 0.000 0.938 70 K CB -0.025 32.462 32.500 -0.021 0.000 0.718 70 K HN 0.025 nan 8.250 nan 0.000 0.442 71 A N 1.035 123.847 122.820 -0.013 0.000 1.930 71 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 71 A C 2.362 179.944 177.584 -0.004 0.000 1.175 71 A CA 1.202 53.235 52.037 -0.007 0.000 0.627 71 A CB -0.603 18.393 19.000 -0.006 0.000 0.815 71 A HN 0.055 nan 8.150 nan 0.000 0.443 72 V N -0.094 119.817 119.914 -0.006 0.000 2.295 72 V HA -0.266 3.853 4.120 -0.000 0.000 0.246 72 V C 3.078 179.170 176.094 -0.003 0.000 1.049 72 V CA 2.003 64.301 62.300 -0.004 0.000 1.024 72 V CB -1.196 30.624 31.823 -0.005 0.000 0.648 72 V HN 0.619 nan 8.190 nan 0.000 0.447 73 A N -0.170 122.647 122.820 -0.005 0.000 1.883 73 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 73 A C 2.270 179.852 177.584 -0.002 0.000 1.186 73 A CA 2.171 54.206 52.037 -0.004 0.000 0.624 73 A CB -0.581 18.416 19.000 -0.005 0.000 0.822 73 A HN 0.669 nan 8.150 nan 0.000 0.444 74 E N -0.300 119.898 120.200 -0.002 0.000 2.110 74 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 74 E C 1.871 178.472 176.600 0.001 0.000 0.988 74 E CA 1.010 57.410 56.400 -0.000 0.000 0.804 74 E CB -0.233 29.467 29.700 0.001 0.000 0.745 74 E HN 0.606 nan 8.360 nan 0.000 0.458 75 L N 0.427 121.651 121.223 0.001 0.000 2.093 75 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 75 L C 2.522 179.393 176.870 0.001 0.000 1.085 75 L CA 1.200 56.041 54.840 0.002 0.000 0.755 75 L CB -0.185 41.876 42.059 0.002 0.000 0.904 75 L HN 0.077 nan 8.230 nan 0.000 0.435 76 K N -0.098 120.302 120.400 0.000 0.000 2.057 76 K HA -0.204 4.115 4.320 -0.000 0.000 0.207 76 K C 1.962 178.562 176.600 -0.000 0.000 1.049 76 K CA 1.477 57.764 56.287 -0.000 0.000 0.931 76 K CB -0.076 32.424 32.500 -0.001 0.000 0.714 76 K HN 0.355 nan 8.250 nan 0.000 0.440 77 E N 0.719 120.919 120.200 -0.000 0.000 2.077 77 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 77 E C 2.003 178.603 176.600 0.001 0.000 0.989 77 E CA 1.025 57.425 56.400 0.000 0.000 0.800 77 E CB 0.056 29.756 29.700 0.000 0.000 0.746 77 E HN 0.197 nan 8.360 nan 0.000 0.452 78 K N 1.020 121.421 120.400 0.001 0.000 2.057 78 K HA -0.162 4.157 4.320 -0.000 0.000 0.207 78 K C 2.047 178.648 176.600 0.002 0.000 1.049 78 K CA 1.161 57.449 56.287 0.002 0.000 0.931 78 K CB -0.065 32.436 32.500 0.003 0.000 0.714 78 K HN 0.053 nan 8.250 nan 0.000 0.440 79 I N 1.198 121.769 120.570 0.001 0.000 2.226 79 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 79 I C 2.615 178.732 176.117 0.001 0.000 1.100 79 I CA 1.389 62.690 61.300 0.001 0.000 1.374 79 I CB -0.326 37.675 38.000 0.001 0.000 1.057 79 I HN 0.397 nan 8.210 nan 0.000 0.413 80 E N 0.754 120.954 120.200 0.000 0.000 2.058 80 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 80 E C 2.055 178.655 176.600 0.000 0.000 0.997 80 E CA 2.208 58.608 56.400 0.000 0.000 0.801 80 E CB -0.057 29.642 29.700 -0.000 0.000 0.746 80 E HN 0.387 nan 8.360 nan 0.000 0.450 81 T N 1.584 116.138 114.554 0.001 0.000 2.684 81 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 81 T C 1.941 176.642 174.700 0.001 0.000 1.036 81 T CA 1.474 63.574 62.100 0.001 0.000 1.148 81 T CB -0.246 68.623 68.868 0.001 0.000 0.863 81 T HN 0.165 nan 8.240 nan 0.000 0.436 82 L N 0.580 121.804 121.223 0.001 0.000 2.083 82 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 82 L C 2.713 179.583 176.870 0.001 0.000 1.083 82 L CA 1.351 56.191 54.840 0.001 0.000 0.752 82 L CB -0.517 41.542 42.059 0.001 0.000 0.899 82 L HN 0.345 nan 8.230 nan 0.000 0.433 83 E N -0.554 119.646 120.200 0.000 0.000 2.106 83 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 83 E C 2.293 178.892 176.600 -0.001 0.000 0.984 83 E CA 1.032 57.432 56.400 -0.000 0.000 0.806 83 E CB -0.002 29.697 29.700 -0.000 0.000 0.750 83 E HN 0.274 nan 8.360 nan 0.000 0.458 84 V N 1.284 121.198 119.914 -0.000 0.000 2.358 84 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 84 V C 2.231 178.325 176.094 -0.000 0.000 1.047 84 V CA 1.713 64.013 62.300 -0.000 0.000 1.035 84 V CB -0.402 31.421 31.823 -0.000 0.000 0.658 84 V HN 0.191 nan 8.190 nan 0.000 0.452 85 R N -0.627 119.873 120.500 0.000 0.000 2.075 85 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 85 R C 2.232 178.532 176.300 0.000 0.000 1.126 85 R CA 1.373 57.473 56.100 0.000 0.000 0.963 85 R CB -0.531 29.770 30.300 0.001 0.000 0.858 85 R HN 0.373 nan 8.270 nan 0.000 0.435 86 L N 1.645 122.868 121.223 -0.000 0.000 2.017 86 L HA -0.157 4.182 4.340 -0.000 0.000 0.208 86 L C 1.464 178.332 176.870 -0.002 0.000 1.073 86 L CA 1.831 56.670 54.840 -0.001 0.000 0.745 86 L CB -0.561 41.497 42.059 -0.001 0.000 0.894 86 L HN 0.073 nan 8.230 nan 0.000 0.432 87 N N 0.258 118.957 118.700 -0.002 0.000 2.120 87 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 87 N C 1.854 177.362 175.510 -0.003 0.000 1.024 87 N CA 1.622 54.670 53.050 -0.003 0.000 0.852 87 N CB -0.602 37.884 38.487 -0.003 0.000 1.003 87 N HN 0.538 nan 8.380 nan 0.000 0.424 88 A N 1.111 123.929 122.820 -0.002 0.000 1.902 88 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 88 A C 2.374 179.956 177.584 -0.003 0.000 1.181 88 A CA 0.990 53.025 52.037 -0.002 0.000 0.623 88 A CB -0.777 18.223 19.000 -0.001 0.000 0.818 88 A HN 0.228 nan 8.150 nan 0.000 0.443 89 L N -0.823 120.398 121.223 -0.002 0.000 2.093 89 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 89 L C 2.556 179.423 176.870 -0.005 0.000 1.085 89 L CA 1.524 56.363 54.840 -0.002 0.000 0.755 89 L CB -0.515 41.543 42.059 -0.001 0.000 0.904 89 L HN 0.474 nan 8.230 nan 0.000 0.435 90 E N -0.297 119.899 120.200 -0.006 0.000 2.150 90 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 90 E C 2.329 178.923 176.600 -0.011 0.000 0.985 90 E CA 0.685 57.080 56.400 -0.008 0.000 0.814 90 E CB 0.043 29.738 29.700 -0.007 0.000 0.752 90 E HN 0.400 nan 8.360 nan 0.000 0.466 91 R N 0.593 121.087 120.500 -0.010 0.000 2.075 91 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 91 R C 2.370 178.660 176.300 -0.017 0.000 1.126 91 R CA 1.066 57.158 56.100 -0.013 0.000 0.963 91 R CB -0.092 30.203 30.300 -0.010 0.000 0.858 91 R HN 0.245 nan 8.270 nan 0.000 0.435 92 Q N 0.288 120.080 119.800 -0.013 0.000 2.084 92 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 92 Q C 2.056 178.041 176.000 -0.024 0.000 0.978 92 Q CA 1.421 57.214 55.803 -0.016 0.000 0.844 92 Q CB -0.042 28.692 28.738 -0.007 0.000 0.898 92 Q HN 0.419 nan 8.270 nan 0.000 0.426 93 E N 1.043 121.231 120.200 -0.020 0.000 2.058 93 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 93 E C 2.266 178.845 176.600 -0.035 0.000 0.997 93 E CA 1.854 58.239 56.400 -0.024 0.000 0.801 93 E CB -0.030 29.661 29.700 -0.015 0.000 0.746 93 E HN 0.236 nan 8.360 nan 0.000 0.450 94 K N 1.484 121.865 120.400 -0.031 0.000 2.063 94 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 94 K C 1.964 178.533 176.600 -0.051 0.000 1.048 94 K CA 1.795 58.061 56.287 -0.035 0.000 0.928 94 K CB -0.682 31.802 32.500 -0.027 0.000 0.713 94 K HN 0.158 nan 8.250 nan 0.000 0.442 95 K N -0.284 120.083 120.400 -0.054 0.000 2.057 95 K HA 0.054 4.374 4.320 -0.000 0.000 0.207 95 K C 2.281 178.806 176.600 -0.124 0.000 1.049 95 K CA 1.365 57.608 56.287 -0.074 0.000 0.931 95 K CB -0.264 32.200 32.500 -0.060 0.000 0.714 95 K HN 0.304 nan 8.250 nan 0.000 0.440 96 L N 1.150 122.299 121.223 -0.123 0.000 2.093 96 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 96 L C 1.953 178.716 176.870 -0.178 0.000 1.085 96 L CA 0.879 55.606 54.840 -0.188 0.000 0.755 96 L CB -0.324 41.668 42.059 -0.112 0.000 0.904 96 L HN 0.229 nan 8.230 nan 0.000 0.435 97 N N -0.257 118.380 118.700 -0.105 0.000 2.166 97 N HA -0.223 4.517 4.740 -0.000 0.000 0.186 97 N C 1.790 177.247 175.510 -0.088 0.000 1.019 97 N CA 1.142 54.144 53.050 -0.079 0.000 0.856 97 N CB -0.084 38.374 38.487 -0.049 0.000 0.993 97 N HN 0.277 nan 8.380 nan 0.000 0.426 98 E N 1.512 121.655 120.200 -0.096 0.000 2.106 98 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 98 E C 1.540 178.071 176.600 -0.115 0.000 0.984 98 E CA 1.276 57.625 56.400 -0.084 0.000 0.806 98 E CB 0.045 29.703 29.700 -0.070 0.000 0.750 98 E HN 0.259 nan 8.360 nan 0.000 0.458 99 K N -0.150 120.128 120.400 -0.203 0.000 2.097 99 K HA -0.055 4.264 4.320 -0.000 0.000 0.205 99 K C 2.223 178.695 176.600 -0.215 0.000 1.050 99 K CA 1.238 57.355 56.287 -0.284 0.000 0.938 99 K CB -0.172 31.936 32.500 -0.653 0.000 0.718 99 K HN 0.170 nan 8.250 nan 0.000 0.442 100 L N 1.232 122.334 121.223 -0.202 0.000 2.083 100 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 100 L C 2.622 179.481 176.870 -0.019 0.000 1.083 100 L CA 1.241 56.046 54.840 -0.060 0.000 0.752 100 L CB -0.326 41.708 42.059 -0.042 0.000 0.899 100 L HN 0.182 nan 8.230 nan 0.000 0.433 101 K N 0.531 120.909 120.400 -0.038 0.000 2.001 101 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 101 K C 1.918 178.513 176.600 -0.008 0.000 1.048 101 K CA 1.613 57.889 56.287 -0.019 0.000 0.932 101 K CB -0.003 32.481 32.500 -0.026 0.000 0.715 101 K HN 0.301 nan 8.250 nan 0.000 0.437 102 E N 0.438 120.629 120.200 -0.015 0.000 2.077 102 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 102 E C 1.988 178.601 176.600 0.022 0.000 0.989 102 E CA 0.973 57.373 56.400 -0.000 0.000 0.800 102 E CB -0.053 29.642 29.700 -0.007 0.000 0.746 102 E HN 0.197 nan 8.360 nan 0.000 0.452 103 L N 0.789 122.037 121.223 0.041 0.000 2.109 103 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 103 L C 2.139 179.040 176.870 0.053 0.000 1.086 103 L CA 1.749 56.633 54.840 0.074 0.000 0.760 103 L CB -0.504 41.648 42.059 0.153 0.000 0.910 103 L HN 0.005 nan 8.230 nan 0.000 0.437 104 T N -0.225 114.354 114.554 0.042 0.000 2.788 104 T HA -0.131 4.218 4.350 -0.000 0.000 0.268 104 T C 1.895 176.608 174.700 0.021 0.000 1.044 104 T CA 1.265 63.383 62.100 0.031 0.000 1.139 104 T CB -0.397 68.485 68.868 0.023 0.000 0.867 104 T HN 0.506 nan 8.240 nan 0.000 0.454 105 A N 1.366 124.196 122.820 0.017 0.000 1.930 105 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 105 A C 2.266 179.859 177.584 0.014 0.000 1.175 105 A CA 1.366 53.411 52.037 0.012 0.000 0.627 105 A CB -0.546 18.459 19.000 0.009 0.000 0.815 105 A HN 0.558 nan 8.150 nan 0.000 0.443 106 Q N -0.510 119.302 119.800 0.019 0.000 2.079 106 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 106 Q C 1.995 178.006 176.000 0.017 0.000 0.974 106 Q CA 1.454 57.268 55.803 0.019 0.000 0.840 106 Q CB -0.324 28.429 28.738 0.025 0.000 0.898 106 Q HN 0.727 nan 8.270 nan 0.000 0.430 107 I N 0.811 121.393 120.570 0.020 0.000 2.179 107 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 107 I C 2.359 178.483 176.117 0.012 0.000 1.088 107 I CA 1.345 62.655 61.300 0.017 0.000 1.357 107 I CB -0.215 37.797 38.000 0.019 0.000 1.051 107 I HN 0.243 nan 8.210 nan 0.000 0.409 108 Q N -0.319 119.488 119.800 0.012 0.000 2.124 108 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 108 Q C 2.401 178.406 176.000 0.008 0.000 0.977 108 Q CA 1.794 57.602 55.803 0.009 0.000 0.850 108 Q CB -0.185 28.558 28.738 0.009 0.000 0.901 108 Q HN 0.410 nan 8.270 nan 0.000 0.429 109 S N 0.133 115.838 115.700 0.008 0.000 2.368 109 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 109 S C 1.982 176.586 174.600 0.007 0.000 1.029 109 S CA 0.977 59.181 58.200 0.007 0.000 0.988 109 S CB -0.127 63.078 63.200 0.007 0.000 0.838 109 S HN 0.443 nan 8.310 nan 0.000 0.462 110 A N 1.105 123.929 122.820 0.008 0.000 1.930 110 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 110 A C 2.000 179.587 177.584 0.005 0.000 1.175 110 A CA 1.117 53.158 52.037 0.006 0.000 0.627 110 A CB -0.550 18.455 19.000 0.007 0.000 0.815 110 A HN 0.581 nan 8.150 nan 0.000 0.443 111 L N -0.998 120.228 121.223 0.006 0.000 2.591 111 L HA 0.118 4.458 4.340 -0.000 0.000 0.228 111 L C 1.269 178.141 176.870 0.004 0.000 1.133 111 L CA -0.274 54.569 54.840 0.005 0.000 0.880 111 L CB -0.221 41.841 42.059 0.005 0.000 1.033 111 L HN 0.309 nan 8.230 nan 0.000 0.450 112 R N 2.029 122.531 120.500 0.004 0.000 2.522 112 R HA 0.131 4.471 4.340 -0.000 0.000 0.284 112 R C -2.053 174.249 176.300 0.003 0.000 1.032 112 R CA -1.314 54.788 56.100 0.004 0.000 1.049 112 R CB 0.382 30.685 30.300 0.004 0.000 0.956 112 R HN -0.120 nan 8.270 nan 0.000 0.422 113 P HA 0.027 nan 4.420 nan 0.000 0.266 113 P C -2.093 175.208 177.300 0.002 0.000 1.195 113 P CA -0.660 62.442 63.100 0.002 0.000 0.768 113 P CB 0.149 31.850 31.700 0.002 0.000 0.838 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.101 63.100 0.002 0.000 0.800 114 P CB 0.000 31.701 31.700 0.002 0.000 0.726