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 2gy9_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRKPI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 R N -0.161 120.346 120.500 0.012 0.000 2.312 2 R HA 0.706 5.047 4.340 0.000 0.000 0.311 2 R C -0.051 176.257 176.300 0.013 0.000 1.004 2 R CA -0.148 55.960 56.100 0.013 0.000 0.902 2 R CB 0.480 30.787 30.300 0.012 0.000 1.073 2 R HN 0.587 nan 8.270 nan 0.000 0.457 3 I N 0.537 121.117 120.570 0.016 0.000 4.398 3 I HA 0.344 4.514 4.170 0.000 0.000 0.240 3 I C 1.256 177.387 176.117 0.022 0.000 1.053 3 I CA 0.627 61.937 61.300 0.016 0.000 1.750 3 I CB -0.748 37.259 38.000 0.011 0.000 1.561 3 I HN 0.674 nan 8.210 nan 0.000 0.454 4 A N 0.280 123.118 122.820 0.031 0.000 3.364 4 A HA 0.615 4.935 4.320 0.000 0.000 0.157 4 A C 0.962 178.567 177.584 0.036 0.000 1.964 4 A CA 0.388 52.451 52.037 0.043 0.000 1.162 4 A CB -1.321 17.718 19.000 0.065 0.000 1.836 4 A HN 0.357 nan 8.150 nan 0.000 0.802 5 G N -0.803 108.021 108.800 0.040 0.000 2.475 5 G HA2 0.512 4.472 3.960 0.000 0.000 0.322 5 G HA3 0.512 4.472 3.960 0.000 0.000 0.322 5 G C -0.532 174.380 174.900 0.019 0.000 1.044 5 G CA -0.301 44.813 45.100 0.024 0.000 1.047 5 G HN 0.723 nan 8.290 nan 0.000 0.436 6 I N 1.103 121.682 120.570 0.015 0.000 8.030 6 I HA -0.240 3.930 4.170 0.000 0.000 0.126 6 I C -0.431 175.698 176.117 0.020 0.000 1.796 6 I CA 0.704 62.011 61.300 0.012 0.000 2.138 6 I CB -1.535 36.468 38.000 0.004 0.000 3.659 6 I HN 0.950 nan 8.210 nan 0.000 0.199 7 N N 4.541 123.254 118.700 0.022 0.000 2.600 7 N HA 0.711 5.451 4.740 0.000 0.000 0.272 7 N C -1.200 174.323 175.510 0.022 0.000 1.095 7 N CA -0.954 52.112 53.050 0.027 0.000 0.993 7 N CB 1.054 39.562 38.487 0.035 0.000 1.603 7 N HN 0.173 nan 8.380 nan 0.000 0.526 8 I N 1.525 122.107 120.570 0.021 0.000 2.750 8 I HA 0.340 4.511 4.170 0.000 0.000 0.279 8 I C -2.279 173.851 176.117 0.022 0.000 1.206 8 I CA -1.459 59.852 61.300 0.019 0.000 1.101 8 I CB 1.261 39.270 38.000 0.015 0.000 1.431 8 I HN 0.467 nan 8.210 nan 0.000 0.551 9 P HA 0.270 nan 4.420 nan 0.000 0.286 9 P C -1.234 176.083 177.300 0.027 0.000 1.321 9 P CA -0.043 63.071 63.100 0.024 0.000 0.790 9 P CB 0.955 32.668 31.700 0.021 0.000 0.897 10 D N 1.707 122.129 120.400 0.037 0.000 2.457 10 D HA 0.153 4.793 4.640 0.000 0.000 0.240 10 D C -0.038 176.328 176.300 0.110 0.000 1.041 10 D CA -0.876 53.159 54.000 0.058 0.000 0.861 10 D CB 0.686 41.515 40.800 0.048 0.000 1.394 10 D HN 0.385 nan 8.370 nan 0.000 0.473 11 H N -0.113 118.938 119.070 -0.032 0.000 2.672 11 H HA -0.144 4.412 4.556 0.000 0.000 0.325 11 H C -1.192 174.090 175.328 -0.078 0.000 1.158 11 H CA 1.079 57.096 56.048 -0.052 0.000 1.134 11 H CB -0.740 28.997 29.762 -0.042 0.000 1.553 11 H HN 0.338 nan 8.280 nan 0.000 0.419 12 K N 0.227 120.536 120.400 -0.152 0.000 2.578 12 K HA 0.277 4.597 4.320 0.000 0.000 0.287 12 K C -0.267 176.229 176.600 -0.173 0.000 1.010 12 K CA -0.915 55.257 56.287 -0.191 0.000 0.889 12 K CB 1.027 33.489 32.500 -0.062 0.000 1.514 12 K HN 0.210 nan 8.250 nan 0.000 0.424 13 H N 0.207 119.242 119.070 -0.057 0.000 2.757 13 H HA 0.080 4.636 4.556 0.000 0.000 0.370 13 H C 1.145 176.454 175.328 -0.031 0.000 1.172 13 H CA 0.809 56.829 56.048 -0.045 0.000 1.426 13 H CB 0.913 30.651 29.762 -0.040 0.000 1.438 13 H HN 0.776 nan 8.280 nan 0.000 0.612 14 A N 2.716 125.612 122.820 0.125 0.000 2.019 14 A HA -0.107 4.213 4.320 0.000 0.000 0.219 14 A C 2.361 179.965 177.584 0.034 0.000 1.164 14 A CA 1.488 53.556 52.037 0.052 0.000 0.644 14 A CB -0.452 18.567 19.000 0.031 0.000 0.805 14 A HN 0.442 nan 8.150 nan 0.000 0.449 15 V N -0.036 119.903 119.914 0.041 0.000 2.256 15 V HA -0.140 3.980 4.120 0.000 0.000 0.240 15 V C 2.335 178.442 176.094 0.022 0.000 1.036 15 V CA 1.368 63.675 62.300 0.012 0.000 1.008 15 V CB -0.671 31.145 31.823 -0.011 0.000 0.648 15 V HN 0.591 nan 8.190 nan 0.000 0.453 16 I N 0.961 121.560 120.570 0.048 0.000 2.264 16 I HA -0.239 3.931 4.170 0.000 0.000 0.248 16 I C 2.445 178.579 176.117 0.029 0.000 1.111 16 I CA 2.176 63.500 61.300 0.040 0.000 1.382 16 I CB -0.880 37.156 38.000 0.061 0.000 1.060 16 I HN 0.316 nan 8.210 nan 0.000 0.418 17 A N 1.070 123.909 122.820 0.032 0.000 1.877 17 A HA -0.183 4.137 4.320 0.000 0.000 0.216 17 A C 2.266 179.859 177.584 0.016 0.000 1.186 17 A CA 1.521 53.571 52.037 0.021 0.000 0.620 17 A CB -0.850 18.161 19.000 0.019 0.000 0.822 17 A HN 0.529 nan 8.150 nan 0.000 0.443 18 L N -0.566 120.663 121.223 0.009 0.000 2.291 18 L HA -0.084 4.256 4.340 0.000 0.000 0.214 18 L C 2.294 179.162 176.870 -0.003 0.000 1.120 18 L CA 1.262 56.101 54.840 -0.002 0.000 0.799 18 L CB -0.668 41.380 42.059 -0.018 0.000 0.925 18 L HN 0.307 nan 8.230 nan 0.000 0.446 19 T N -0.853 113.701 114.554 0.000 0.000 3.007 19 T HA -0.105 4.245 4.350 0.000 0.000 0.270 19 T C 1.905 176.610 174.700 0.008 0.000 1.107 19 T CA 1.317 63.415 62.100 -0.002 0.000 1.118 19 T CB -0.164 68.704 68.868 -0.000 0.000 0.889 19 T HN 0.502 nan 8.240 nan 0.000 0.506 20 S N 0.658 116.370 115.700 0.019 0.000 2.607 20 S HA 0.139 4.609 4.470 0.000 0.000 0.224 20 S C 0.605 175.236 174.600 0.052 0.000 0.969 20 S CA -0.273 57.946 58.200 0.032 0.000 0.927 20 S CB -0.462 62.757 63.200 0.032 0.000 0.772 20 S HN 0.234 nan 8.310 nan 0.000 0.533 21 I N 2.195 122.794 120.570 0.048 0.000 2.428 21 I HA 0.210 4.380 4.170 0.000 0.000 0.289 21 I C 1.304 177.492 176.117 0.117 0.000 1.019 21 I CA -0.819 60.532 61.300 0.085 0.000 1.351 21 I CB 0.143 38.179 38.000 0.060 0.000 1.412 21 I HN 0.149 nan 8.210 nan 0.000 0.513 22 Y N 5.681 126.010 120.300 0.048 0.000 2.315 22 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 22 Y C 1.976 177.931 175.900 0.092 0.000 1.154 22 Y CA 2.093 60.227 58.100 0.057 0.000 1.229 22 Y CB 0.239 38.729 38.460 0.050 0.000 0.980 22 Y HN 0.694 nan 8.280 nan 0.000 0.540 23 G N -0.650 108.300 108.800 0.251 0.000 2.497 23 G HA2 0.077 4.038 3.960 0.000 0.000 0.210 23 G HA3 0.077 4.038 3.960 0.000 0.000 0.210 23 G C 0.241 175.261 174.900 0.200 0.000 1.177 23 G CA 0.525 45.819 45.100 0.322 0.000 0.822 23 G HN 0.235 nan 8.290 nan 0.000 0.550 24 V N -1.030 118.900 119.914 0.027 0.000 2.743 24 V HA 0.881 5.001 4.120 0.000 0.000 0.301 24 V C 0.540 176.607 176.094 -0.046 0.000 1.057 24 V CA -0.126 62.119 62.300 -0.091 0.000 1.006 24 V CB 1.098 32.806 31.823 -0.192 0.000 1.024 24 V HN 0.400 nan 8.190 nan 0.000 0.473 25 G N 1.719 110.488 108.800 -0.052 0.000 3.247 25 G HA2 0.412 4.372 3.960 0.000 0.000 0.226 25 G HA3 0.412 4.372 3.960 0.000 0.000 0.226 25 G C 0.157 175.035 174.900 -0.037 0.000 1.220 25 G CA -0.572 44.506 45.100 -0.036 0.000 0.875 25 G HN 0.577 nan 8.290 nan 0.000 0.606 26 K N -0.226 120.157 120.400 -0.028 0.000 2.026 26 K HA -0.059 4.261 4.320 0.000 0.000 0.208 26 K C 2.671 179.253 176.600 -0.031 0.000 1.048 26 K CA 1.878 58.149 56.287 -0.026 0.000 0.929 26 K CB -0.966 31.522 32.500 -0.020 0.000 0.713 26 K HN 0.416 nan 8.250 nan 0.000 0.439 27 T N 1.614 116.151 114.554 -0.027 0.000 2.684 27 T HA -0.123 4.227 4.350 0.000 0.000 0.267 27 T C 1.923 176.599 174.700 -0.040 0.000 1.036 27 T CA 1.153 63.237 62.100 -0.026 0.000 1.148 27 T CB -0.012 68.847 68.868 -0.016 0.000 0.863 27 T HN 0.123 nan 8.240 nan 0.000 0.436 28 R N 0.773 121.239 120.500 -0.057 0.000 2.148 28 R HA 0.125 4.465 4.340 0.000 0.000 0.223 28 R C 2.832 179.075 176.300 -0.095 0.000 1.088 28 R CA 0.647 56.688 56.100 -0.097 0.000 0.985 28 R CB -0.835 29.367 30.300 -0.163 0.000 0.880 28 R HN 0.340 nan 8.270 nan 0.000 0.451 29 S N 0.731 116.389 115.700 -0.071 0.000 2.383 29 S HA -0.124 4.346 4.470 0.000 0.000 0.227 29 S C 1.622 176.193 174.600 -0.049 0.000 1.026 29 S CA 1.378 59.543 58.200 -0.058 0.000 0.981 29 S CB 0.173 63.349 63.200 -0.040 0.000 0.818 29 S HN 0.090 nan 8.310 nan 0.000 0.472 30 K N 1.531 121.905 120.400 -0.043 0.000 2.031 30 K HA 0.295 4.615 4.320 0.000 0.000 0.205 30 K C 2.304 178.881 176.600 -0.038 0.000 1.049 30 K CA 1.229 57.494 56.287 -0.038 0.000 0.939 30 K CB -0.899 31.581 32.500 -0.033 0.000 0.717 30 K HN 0.339 nan 8.250 nan 0.000 0.438 31 A N 1.257 124.053 122.820 -0.040 0.000 1.940 31 A HA -0.174 4.146 4.320 0.000 0.000 0.219 31 A C 2.129 179.688 177.584 -0.042 0.000 1.176 31 A CA 1.368 53.383 52.037 -0.037 0.000 0.631 31 A CB -0.598 18.380 19.000 -0.037 0.000 0.814 31 A HN 0.265 nan 8.150 nan 0.000 0.446 32 I N -0.002 120.535 120.570 -0.056 0.000 2.252 32 I HA -0.146 4.025 4.170 0.000 0.000 0.245 32 I C 2.137 178.230 176.117 -0.040 0.000 1.102 32 I CA 1.390 62.656 61.300 -0.057 0.000 1.385 32 I CB -0.697 37.255 38.000 -0.081 0.000 1.064 32 I HN 0.335 nan 8.210 nan 0.000 0.414 33 L N 0.452 121.653 121.223 -0.036 0.000 2.201 33 L HA -0.102 4.239 4.340 0.000 0.000 0.212 33 L C 2.588 179.444 176.870 -0.023 0.000 1.105 33 L CA 0.986 55.809 54.840 -0.027 0.000 0.775 33 L CB -0.679 41.364 42.059 -0.027 0.000 0.913 33 L HN 0.196 nan 8.230 nan 0.000 0.440 34 A N -0.219 122.586 122.820 -0.025 0.000 2.021 34 A HA 0.110 4.430 4.320 0.000 0.000 0.216 34 A C 2.452 180.025 177.584 -0.017 0.000 1.163 34 A CA 1.159 53.184 52.037 -0.020 0.000 0.676 34 A CB -0.289 18.699 19.000 -0.020 0.000 0.818 34 A HN 0.336 nan 8.150 nan 0.000 0.453 35 A N -0.483 122.326 122.820 -0.019 0.000 1.975 35 A HA 0.414 4.734 4.320 0.000 0.000 0.215 35 A C 2.203 179.780 177.584 -0.012 0.000 1.170 35 A CA 1.399 53.427 52.037 -0.015 0.000 0.656 35 A CB -0.497 18.493 19.000 -0.016 0.000 0.821 35 A HN 0.905 nan 8.150 nan 0.000 0.449 36 A N -1.343 121.469 122.820 -0.014 0.000 2.195 36 A HA 0.445 4.765 4.320 0.000 0.000 0.210 36 A C 1.477 179.056 177.584 -0.009 0.000 1.165 36 A CA 0.947 52.977 52.037 -0.011 0.000 0.806 36 A CB -0.788 18.204 19.000 -0.013 0.000 0.847 36 A HN 1.878 nan 8.150 nan 0.000 0.482 37 G N 0.161 108.954 108.800 -0.011 0.000 2.422 37 G HA2 -0.123 3.837 3.960 0.000 0.000 0.290 37 G HA3 -0.123 3.837 3.960 0.000 0.000 0.290 37 G C -0.467 174.427 174.900 -0.009 0.000 1.059 37 G CA 0.296 45.390 45.100 -0.010 0.000 1.242 37 G HN 0.348 nan 8.290 nan 0.000 0.520 38 I N 0.259 120.822 120.570 -0.011 0.000 2.647 38 I HA 0.679 4.849 4.170 0.000 0.000 0.295 38 I C 0.686 176.796 176.117 -0.012 0.000 1.078 38 I CA -1.279 60.016 61.300 -0.009 0.000 1.048 38 I CB 1.695 39.691 38.000 -0.008 0.000 1.239 38 I HN 0.637 nan 8.210 nan 0.000 0.421 39 A N 4.779 127.594 122.820 -0.009 0.000 2.454 39 A HA 0.227 4.547 4.320 0.000 0.000 0.260 39 A C 1.153 178.727 177.584 -0.015 0.000 1.106 39 A CA -0.200 51.829 52.037 -0.013 0.000 0.780 39 A CB -0.074 18.921 19.000 -0.007 0.000 1.044 39 A HN 0.847 nan 8.150 nan 0.000 0.498 40 E N 1.417 121.595 120.200 -0.036 0.000 2.482 40 E HA -0.109 4.241 4.350 0.000 0.000 0.196 40 E C 0.170 176.710 176.600 -0.099 0.000 1.047 40 E CA 1.093 57.461 56.400 -0.053 0.000 0.869 40 E CB 0.020 29.677 29.700 -0.070 0.000 0.836 40 E HN 0.659 nan 8.360 nan 0.000 0.520 41 D N 0.672 121.018 120.400 -0.091 0.000 2.388 41 D HA 0.076 4.716 4.640 0.000 0.000 0.221 41 D C -0.773 175.586 176.300 0.100 0.000 1.133 41 D CA -0.101 53.817 54.000 -0.136 0.000 0.831 41 D CB 0.689 41.415 40.800 -0.123 0.000 0.962 41 D HN -0.064 nan 8.370 nan 0.000 0.502 42 V N 1.664 121.643 119.914 0.109 0.000 2.427 42 V HA 0.276 4.396 4.120 0.000 0.000 0.286 42 V C 0.485 176.643 176.094 0.107 0.000 1.034 42 V CA -1.008 61.351 62.300 0.098 0.000 0.893 42 V CB 1.680 33.528 31.823 0.041 0.000 0.982 42 V HN -0.023 nan 8.190 nan 0.000 0.452 43 K N 3.116 123.537 120.400 0.035 0.000 2.276 43 K HA 0.150 4.470 4.320 0.000 0.000 0.259 43 K C 1.113 177.705 176.600 -0.013 0.000 1.001 43 K CA -0.195 56.063 56.287 -0.048 0.000 0.927 43 K CB 0.747 33.171 32.500 -0.126 0.000 0.969 43 K HN 0.658 nan 8.250 nan 0.000 0.490 44 I N -1.449 119.110 120.570 -0.019 0.000 2.756 44 I HA -0.123 4.047 4.170 0.000 0.000 0.262 44 I C 1.739 177.862 176.117 0.011 0.000 1.225 44 I CA 1.123 62.425 61.300 0.004 0.000 1.472 44 I CB -0.454 37.551 38.000 0.008 0.000 1.094 44 I HN 0.413 nan 8.210 nan 0.000 0.454 45 S N 0.030 115.738 115.700 0.013 0.000 2.558 45 S HA 0.075 4.545 4.470 0.000 0.000 0.217 45 S C 1.590 176.200 174.600 0.017 0.000 0.975 45 S CA 0.280 58.496 58.200 0.026 0.000 0.912 45 S CB -0.334 62.898 63.200 0.055 0.000 0.776 45 S HN 0.498 nan 8.310 nan 0.000 0.526 46 E N 0.605 120.810 120.200 0.009 0.000 2.498 46 E HA 0.255 4.605 4.350 0.000 0.000 0.203 46 E C -0.108 176.497 176.600 0.010 0.000 1.013 46 E CA -0.072 56.334 56.400 0.009 0.000 0.927 46 E CB 0.314 30.018 29.700 0.007 0.000 1.012 46 E HN 0.507 nan 8.360 nan 0.000 0.482 47 L N 1.667 122.896 121.223 0.010 0.000 2.380 47 L HA 0.134 4.474 4.340 0.000 0.000 0.273 47 L C 0.736 177.611 176.870 0.008 0.000 1.138 47 L CA -0.111 54.734 54.840 0.009 0.000 0.832 47 L CB 0.792 42.856 42.059 0.009 0.000 1.124 47 L HN -0.154 nan 8.230 nan 0.000 0.454 48 S N 1.012 116.715 115.700 0.006 0.000 2.624 48 S HA 0.014 4.484 4.470 0.000 0.000 0.263 48 S C 0.947 175.550 174.600 0.005 0.000 1.287 48 S CA -0.577 57.627 58.200 0.006 0.000 0.990 48 S CB 1.404 64.607 63.200 0.004 0.000 0.950 48 S HN 0.662 nan 8.310 nan 0.000 0.561 49 E N 1.210 121.412 120.200 0.005 0.000 2.204 49 E HA -0.031 4.319 4.350 0.000 0.000 0.194 49 E C 1.816 178.419 176.600 0.004 0.000 0.989 49 E CA 1.359 57.762 56.400 0.005 0.000 0.824 49 E CB -0.663 29.040 29.700 0.004 0.000 0.756 49 E HN 0.744 nan 8.360 nan 0.000 0.477 50 G N -0.249 108.553 108.800 0.003 0.000 2.430 50 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 50 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 50 G C 1.416 176.317 174.900 0.002 0.000 1.146 50 G CA 0.427 45.529 45.100 0.003 0.000 0.793 50 G HN 0.270 nan 8.290 nan 0.000 0.537 51 Q N -0.536 119.265 119.800 0.002 0.000 2.083 51 Q HA 0.012 4.352 4.340 0.000 0.000 0.198 51 Q C 2.376 178.377 176.000 0.001 0.000 0.969 51 Q CA 0.837 56.641 55.803 0.001 0.000 0.838 51 Q CB -0.112 28.627 28.738 0.002 0.000 0.900 51 Q HN 0.471 nan 8.270 nan 0.000 0.436 52 I N 1.359 121.931 120.570 0.003 0.000 2.394 52 I HA -0.220 3.950 4.170 0.000 0.000 0.251 52 I C 1.678 177.797 176.117 0.003 0.000 1.136 52 I CA 1.489 62.791 61.300 0.003 0.000 1.425 52 I CB -0.193 37.810 38.000 0.005 0.000 1.079 52 I HN 0.105 nan 8.210 nan 0.000 0.425 53 D N -0.353 120.049 120.400 0.003 0.000 2.117 53 D HA -0.218 4.422 4.640 0.000 0.000 0.197 53 D C 2.168 178.469 176.300 0.003 0.000 0.987 53 D CA 2.066 56.068 54.000 0.004 0.000 0.829 53 D CB -0.176 40.626 40.800 0.004 0.000 0.961 53 D HN 0.483 nan 8.370 nan 0.000 0.460 54 T N -1.771 112.784 114.554 0.001 0.000 3.035 54 T HA -0.088 4.262 4.350 0.000 0.000 0.268 54 T C 1.835 176.533 174.700 -0.003 0.000 1.109 54 T CA 0.569 62.669 62.100 -0.000 0.000 1.119 54 T CB -0.222 68.645 68.868 -0.001 0.000 0.900 54 T HN 0.135 nan 8.240 nan 0.000 0.503 55 L N 0.441 121.662 121.223 -0.004 0.000 2.209 55 L HA 0.368 4.708 4.340 0.000 0.000 0.207 55 L C 2.628 179.494 176.870 -0.007 0.000 1.094 55 L CA 1.075 55.910 54.840 -0.008 0.000 0.790 55 L CB -0.329 41.726 42.059 -0.007 0.000 0.932 55 L HN 0.059 nan 8.230 nan 0.000 0.447 56 R N -0.415 120.086 120.500 0.000 0.000 2.062 56 R HA -0.079 4.261 4.340 0.000 0.000 0.229 56 R C 1.871 178.176 176.300 0.009 0.000 1.128 56 R CA 1.476 57.580 56.100 0.005 0.000 0.960 56 R CB -0.531 29.774 30.300 0.008 0.000 0.855 56 R HN 0.387 nan 8.270 nan 0.000 0.432 57 D N 0.809 121.214 120.400 0.009 0.000 2.123 57 D HA -0.165 4.475 4.640 0.000 0.000 0.196 57 D C 1.706 178.014 176.300 0.015 0.000 0.992 57 D CA 1.336 55.344 54.000 0.013 0.000 0.833 57 D CB -0.001 40.805 40.800 0.010 0.000 0.954 57 D HN 0.397 nan 8.370 nan 0.000 0.455 58 E N 0.328 120.531 120.200 0.006 0.000 2.046 58 E HA -0.070 4.280 4.350 0.000 0.000 0.190 58 E C 2.314 178.913 176.600 -0.003 0.000 0.982 58 E CA 0.425 56.827 56.400 0.002 0.000 0.800 58 E CB 0.153 29.847 29.700 -0.011 0.000 0.756 58 E HN 0.050 nan 8.360 nan 0.000 0.449 59 V N 1.575 121.478 119.914 -0.019 0.000 2.913 59 V HA -0.194 3.926 4.120 0.000 0.000 0.260 59 V C 2.210 178.318 176.094 0.025 0.000 1.098 59 V CA 1.337 63.612 62.300 -0.041 0.000 1.121 59 V CB -0.687 31.105 31.823 -0.052 0.000 0.714 59 V HN 0.270 nan 8.190 nan 0.000 0.487 60 A N -0.442 122.402 122.820 0.041 0.000 1.865 60 A HA -0.171 4.149 4.320 0.000 0.000 0.217 60 A C 1.584 179.232 177.584 0.107 0.000 1.191 60 A CA 1.255 53.331 52.037 0.065 0.000 0.623 60 A CB -0.331 18.695 19.000 0.044 0.000 0.826 60 A HN 0.369 nan 8.150 nan 0.000 0.444 61 K N -0.001 120.462 120.400 0.105 0.000 2.021 61 K HA 0.336 4.656 4.320 0.000 0.000 0.238 61 K C -1.334 175.430 176.600 0.273 0.000 1.149 61 K CA 0.412 56.780 56.287 0.135 0.000 1.105 61 K CB -0.988 31.572 32.500 0.099 0.000 1.246 61 K HN 0.383 nan 8.250 nan 0.000 0.307 62 F N -0.797 119.163 119.950 0.016 0.000 2.817 62 F HA 0.232 4.759 4.527 0.000 0.000 0.317 62 F C -1.120 174.695 175.800 0.026 0.000 1.168 62 F CA -1.090 56.923 58.000 0.021 0.000 0.911 62 F CB 1.261 40.276 39.000 0.025 0.000 1.337 62 F HN -0.153 nan 8.300 nan 0.000 0.464 63 V N 3.695 123.383 119.914 -0.377 0.000 2.427 63 V HA 0.813 4.933 4.120 0.000 0.000 0.286 63 V C -0.723 175.363 176.094 -0.013 0.000 1.034 63 V CA -0.307 61.876 62.300 -0.195 0.000 0.893 63 V CB 1.115 32.767 31.823 -0.284 0.000 0.982 63 V HN 0.805 nan 8.190 nan 0.000 0.452 64 V N 0.966 120.905 119.914 0.041 0.000 3.285 64 V HA 0.747 4.867 4.120 0.000 0.000 0.293 64 V C -0.795 175.296 176.094 -0.006 0.000 1.563 64 V CA -1.064 61.284 62.300 0.081 0.000 1.058 64 V CB 1.448 33.364 31.823 0.154 0.000 1.142 64 V HN 0.727 nan 8.190 nan 0.000 0.470 65 E N -0.225 119.931 120.200 -0.073 0.000 8.774 65 E HA -0.226 4.124 4.350 0.000 0.000 0.169 65 E C 1.249 177.780 176.600 -0.114 0.000 1.453 65 E CA 1.228 57.560 56.400 -0.113 0.000 2.527 65 E CB -1.274 28.395 29.700 -0.052 0.000 1.274 65 E HN 1.901 nan 8.360 nan 0.000 0.438 66 G N 0.859 109.600 108.800 -0.098 0.000 2.816 66 G HA2 -0.414 3.546 3.960 0.000 0.000 0.229 66 G HA3 -0.414 3.546 3.960 0.000 0.000 0.229 66 G C 1.028 175.890 174.900 -0.064 0.000 1.158 66 G CA 2.161 47.213 45.100 -0.080 0.000 0.761 66 G HN 0.605 nan 8.290 nan 0.000 0.636 67 D N -0.232 120.139 120.400 -0.049 0.000 2.254 67 D HA -0.124 4.516 4.640 0.000 0.000 0.201 67 D C 2.228 178.503 176.300 -0.041 0.000 0.998 67 D CA 0.906 54.882 54.000 -0.039 0.000 0.885 67 D CB -0.151 40.631 40.800 -0.030 0.000 0.915 67 D HN 0.383 nan 8.370 nan 0.000 0.460 68 L N -0.070 121.123 121.223 -0.050 0.000 2.162 68 L HA 0.020 4.360 4.340 0.000 0.000 0.205 68 L C 2.053 178.898 176.870 -0.042 0.000 1.086 68 L CA 0.742 55.559 54.840 -0.039 0.000 0.778 68 L CB 0.090 42.134 42.059 -0.024 0.000 0.928 68 L HN -0.093 nan 8.230 nan 0.000 0.446 69 R N -0.453 120.005 120.500 -0.071 0.000 2.148 69 R HA -0.167 4.173 4.340 0.000 0.000 0.227 69 R C 2.248 178.519 176.300 -0.049 0.000 1.103 69 R CA 1.117 57.177 56.100 -0.067 0.000 0.983 69 R CB -0.282 29.961 30.300 -0.095 0.000 0.874 69 R HN 0.365 nan 8.270 nan 0.000 0.451 70 R N 1.518 121.990 120.500 -0.046 0.000 2.119 70 R HA -0.090 4.250 4.340 0.000 0.000 0.222 70 R C 1.501 177.780 176.300 -0.035 0.000 1.088 70 R CA 1.168 57.244 56.100 -0.039 0.000 0.984 70 R CB 0.155 30.434 30.300 -0.035 0.000 0.884 70 R HN 0.260 nan 8.270 nan 0.000 0.447 71 E N 0.320 120.501 120.200 -0.032 0.000 2.150 71 E HA -0.166 4.184 4.350 0.000 0.000 0.193 71 E C 1.822 178.404 176.600 -0.029 0.000 0.985 71 E CA 0.844 57.228 56.400 -0.028 0.000 0.814 71 E CB 0.088 29.773 29.700 -0.024 0.000 0.752 71 E HN 0.327 nan 8.360 nan 0.000 0.466 72 I N 0.859 121.412 120.570 -0.029 0.000 2.233 72 I HA -0.165 4.005 4.170 0.000 0.000 0.243 72 I C 2.286 178.370 176.117 -0.056 0.000 1.093 72 I CA 1.031 62.311 61.300 -0.033 0.000 1.380 72 I CB -1.130 36.859 38.000 -0.019 0.000 1.067 72 I HN -0.026 nan 8.210 nan 0.000 0.413 73 S N 0.795 116.462 115.700 -0.055 0.000 2.370 73 S HA -0.157 4.313 4.470 0.000 0.000 0.226 73 S C 2.005 176.566 174.600 -0.065 0.000 1.033 73 S CA 1.271 59.432 58.200 -0.065 0.000 1.011 73 S CB -0.180 62.990 63.200 -0.051 0.000 0.852 73 S HN 0.324 nan 8.310 nan 0.000 0.457 74 M N 1.452 121.023 119.600 -0.049 0.000 2.175 74 M HA 0.013 4.493 4.480 0.000 0.000 0.264 74 M C 2.247 178.520 176.300 -0.046 0.000 1.063 74 M CA 1.115 56.390 55.300 -0.042 0.000 1.119 74 M CB -1.673 30.908 32.600 -0.031 0.000 1.377 74 M HN 0.193 nan 8.290 nan 0.000 0.415 75 S N 0.726 116.396 115.700 -0.050 0.000 2.399 75 S HA -0.071 4.399 4.470 0.000 0.000 0.231 75 S C 1.789 176.343 174.600 -0.077 0.000 1.022 75 S CA 0.991 59.162 58.200 -0.047 0.000 0.983 75 S CB -0.191 62.987 63.200 -0.038 0.000 0.803 75 S HN 0.281 nan 8.310 nan 0.000 0.480 76 I N 0.991 121.481 120.570 -0.133 0.000 3.059 76 I HA 0.083 4.253 4.170 0.000 0.000 0.270 76 I C 2.179 178.209 176.117 -0.146 0.000 1.238 76 I CA 0.777 61.933 61.300 -0.241 0.000 1.478 76 I CB -0.173 37.596 38.000 -0.384 0.000 1.097 76 I HN 0.034 nan 8.210 nan 0.000 0.455 77 K N 1.573 121.920 120.400 -0.089 0.000 2.186 77 K HA -0.036 4.285 4.320 0.000 0.000 0.202 77 K C 2.201 178.782 176.600 -0.031 0.000 1.052 77 K CA 0.818 57.073 56.287 -0.053 0.000 0.965 77 K CB 0.100 32.574 32.500 -0.044 0.000 0.746 77 K HN 0.377 nan 8.250 nan 0.000 0.457 78 R N 1.141 121.625 120.500 -0.027 0.000 2.092 78 R HA -0.067 4.273 4.340 0.000 0.000 0.231 78 R C 2.332 178.633 176.300 0.001 0.000 1.119 78 R CA 1.504 57.597 56.100 -0.011 0.000 0.970 78 R CB -0.900 29.394 30.300 -0.010 0.000 0.864 78 R HN 0.234 nan 8.270 nan 0.000 0.440 79 L N -1.921 119.306 121.223 0.007 0.000 2.591 79 L HA 0.322 4.662 4.340 0.000 0.000 0.228 79 L C 2.171 179.063 176.870 0.038 0.000 1.133 79 L CA 0.493 55.352 54.840 0.031 0.000 0.880 79 L CB -0.068 42.024 42.059 0.055 0.000 1.033 79 L HN 0.143 nan 8.230 nan 0.000 0.450 80 M N 1.594 121.205 119.600 0.019 0.000 2.357 80 M HA -0.074 4.406 4.480 0.000 0.000 0.266 80 M C 1.487 177.795 176.300 0.013 0.000 1.095 80 M CA 1.817 57.129 55.300 0.019 0.000 1.156 80 M CB -0.004 32.596 32.600 -0.001 0.000 1.365 80 M HN 0.490 nan 8.290 nan 0.000 0.447 81 D N 0.394 120.798 120.400 0.007 0.000 2.317 81 D HA 0.004 4.644 4.640 0.000 0.000 0.211 81 D C 0.662 176.970 176.300 0.012 0.000 0.966 81 D CA 0.546 54.550 54.000 0.007 0.000 0.876 81 D CB -0.154 40.647 40.800 0.002 0.000 0.927 81 D HN 0.331 nan 8.370 nan 0.000 0.519 82 L N -0.470 120.763 121.223 0.017 0.000 2.472 82 L HA 0.496 4.836 4.340 0.000 0.000 0.256 82 L C 1.438 178.326 176.870 0.030 0.000 1.111 82 L CA -0.859 53.995 54.840 0.022 0.000 0.800 82 L CB 0.814 42.887 42.059 0.023 0.000 1.286 82 L HN 0.037 nan 8.230 nan 0.000 0.479 83 G N -0.202 108.618 108.800 0.034 0.000 3.574 83 G HA2 0.154 4.114 3.960 0.000 0.000 0.262 83 G HA3 0.154 4.114 3.960 0.000 0.000 0.262 83 G C -0.351 174.586 174.900 0.061 0.000 1.231 83 G CA -0.126 45.001 45.100 0.044 0.000 1.608 83 G HN 0.442 nan 8.290 nan 0.000 0.628 84 C N 0.246 119.585 119.300 0.064 0.000 2.319 84 C HA 0.486 4.946 4.460 0.000 0.000 0.335 84 C C 1.569 176.624 174.990 0.110 0.000 1.274 84 C CA -1.090 57.979 59.018 0.085 0.000 1.806 84 C CB 0.135 27.916 27.740 0.067 0.000 2.329 84 C HN 0.636 nan 8.230 nan 0.000 0.524 85 Y N 4.065 124.369 120.300 0.006 0.000 2.224 85 Y HA -0.095 4.455 4.550 0.000 0.000 0.289 85 Y C 2.598 178.489 175.900 -0.015 0.000 1.146 85 Y CA 2.392 60.489 58.100 -0.003 0.000 1.182 85 Y CB -0.353 38.101 38.460 -0.010 0.000 0.983 85 Y HN 0.834 nan 8.280 nan 0.000 0.524 86 R N -0.230 120.268 120.500 -0.004 0.000 2.103 86 R HA -0.163 4.177 4.340 0.000 0.000 0.242 86 R C 2.406 178.627 176.300 -0.131 0.000 1.142 86 R CA 1.623 57.653 56.100 -0.116 0.000 0.960 86 R CB -0.911 29.381 30.300 -0.014 0.000 0.858 86 R HN 0.505 nan 8.270 nan 0.000 0.439 87 G N 0.813 109.623 108.800 0.016 0.000 2.422 87 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 87 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 87 G C 1.453 176.357 174.900 0.008 0.000 1.146 87 G CA 0.556 45.721 45.100 0.108 0.000 0.769 87 G HN 0.261 nan 8.290 nan 0.000 0.547 88 L N -0.506 120.648 121.223 -0.114 0.000 2.217 88 L HA 0.094 4.434 4.340 0.000 0.000 0.211 88 L C 2.872 179.577 176.870 -0.276 0.000 1.107 88 L CA 0.467 55.205 54.840 -0.170 0.000 0.783 88 L CB -0.215 41.731 42.059 -0.188 0.000 0.919 88 L HN 0.088 nan 8.230 nan 0.000 0.442 89 R N -0.640 119.608 120.500 -0.420 0.000 2.090 89 R HA -0.103 4.237 4.340 0.000 0.000 0.228 89 R C 2.360 178.509 176.300 -0.252 0.000 1.110 89 R CA 1.207 57.054 56.100 -0.421 0.000 0.973 89 R CB -0.373 29.634 30.300 -0.487 0.000 0.869 89 R HN 0.328 nan 8.270 nan 0.000 0.440 90 H N -0.267 118.727 119.070 -0.125 0.000 2.421 90 H HA -0.019 4.537 4.556 0.000 0.000 0.298 90 H C 1.862 177.151 175.328 -0.065 0.000 1.087 90 H CA 1.605 57.608 56.048 -0.075 0.000 1.330 90 H CB 0.226 29.954 29.762 -0.056 0.000 1.388 90 H HN 0.207 nan 8.280 nan 0.000 0.526 91 R N 0.008 120.531 120.500 0.039 0.000 2.055 91 R HA -0.021 4.319 4.340 0.000 0.000 0.226 91 R C 1.245 177.533 176.300 -0.020 0.000 1.135 91 R CA 0.494 56.598 56.100 0.007 0.000 0.959 91 R CB 0.047 30.343 30.300 -0.007 0.000 0.854 91 R HN -0.006 nan 8.270 nan 0.000 0.431 92 R N 0.001 120.465 120.500 -0.060 0.000 3.946 92 R HA -0.148 4.193 4.340 0.000 0.000 0.329 92 R C 0.441 176.724 176.300 -0.029 0.000 1.209 92 R CA 0.994 57.058 56.100 -0.061 0.000 0.909 92 R CB -2.464 27.805 30.300 -0.050 0.000 1.355 92 R HN 0.522 nan 8.270 nan 0.000 0.539 93 G N -0.995 107.792 108.800 -0.022 0.000 3.088 93 G HA2 0.208 4.168 3.960 0.000 0.000 0.217 93 G HA3 0.208 4.168 3.960 0.000 0.000 0.217 93 G C 0.392 175.290 174.900 -0.005 0.000 1.159 93 G CA -0.199 44.896 45.100 -0.009 0.000 0.760 93 G HN 0.107 nan 8.290 nan 0.000 0.550 94 L N 0.831 122.047 121.223 -0.011 0.000 2.488 94 L HA 0.374 4.714 4.340 0.000 0.000 0.249 94 L C -1.771 175.111 176.870 0.021 0.000 1.151 94 L CA -1.815 53.029 54.840 0.006 0.000 0.806 94 L CB 0.123 42.181 42.059 -0.001 0.000 1.261 94 L HN -0.044 nan 8.230 nan 0.000 0.484 95 P HA 0.039 nan 4.420 nan 0.000 0.271 95 P C 0.721 178.059 177.300 0.064 0.000 1.233 95 P CA -0.094 63.033 63.100 0.045 0.000 0.764 95 P CB 0.843 32.570 31.700 0.046 0.000 0.825 96 V N 2.039 121.981 119.914 0.047 0.000 2.951 96 V HA 0.016 4.136 4.120 0.000 0.000 0.255 96 V C 1.406 177.531 176.094 0.051 0.000 1.088 96 V CA 0.584 62.917 62.300 0.055 0.000 1.109 96 V CB -0.952 30.891 31.823 0.034 0.000 0.724 96 V HN 0.285 nan 8.190 nan 0.000 0.471 97 R N 0.761 121.283 120.500 0.037 0.000 2.983 97 R HA 0.486 4.826 4.340 0.000 0.000 0.241 97 R C 1.591 177.905 176.300 0.024 0.000 1.202 97 R CA 0.440 56.555 56.100 0.025 0.000 1.080 97 R CB -0.259 30.052 30.300 0.018 0.000 1.019 97 R HN 0.361 nan 8.270 nan 0.000 0.527 98 G N -0.243 108.561 108.800 0.006 0.000 3.192 98 G HA2 -0.032 3.928 3.960 0.000 0.000 0.239 98 G HA3 -0.032 3.928 3.960 0.000 0.000 0.239 98 G C 0.090 174.994 174.900 0.006 0.000 1.084 98 G CA -0.266 44.837 45.100 0.005 0.000 0.784 98 G HN 0.424 nan 8.290 nan 0.000 0.540 99 Q N 0.750 120.554 119.800 0.007 0.000 2.584 99 Q HA 0.231 4.571 4.340 0.000 0.000 0.218 99 Q C -0.400 175.606 176.000 0.009 0.000 1.079 99 Q CA -0.206 55.601 55.803 0.007 0.000 1.008 99 Q CB 0.786 29.528 28.738 0.006 0.000 1.267 99 Q HN 0.182 nan 8.270 nan 0.000 0.586 100 R N -0.054 120.451 120.500 0.009 0.000 2.537 100 R HA 0.059 4.399 4.340 0.000 0.000 0.280 100 R C 0.923 177.229 176.300 0.011 0.000 1.058 100 R CA 0.558 56.665 56.100 0.010 0.000 1.057 100 R CB 0.193 30.498 30.300 0.008 0.000 0.973 100 R HN 0.781 nan 8.270 nan 0.000 0.438 101 T N 0.841 115.403 114.554 0.013 0.000 3.015 101 T HA 0.003 4.353 4.350 0.000 0.000 0.250 101 T C 1.575 176.282 174.700 0.011 0.000 1.057 101 T CA 0.353 62.461 62.100 0.013 0.000 1.066 101 T CB 0.165 69.043 68.868 0.017 0.000 0.959 101 T HN 0.573 nan 8.240 nan 0.000 0.488 102 K N 0.967 121.374 120.400 0.011 0.000 2.032 102 K HA -0.063 4.257 4.320 0.000 0.000 0.209 102 K C 0.510 177.115 176.600 0.008 0.000 1.048 102 K CA 1.670 57.962 56.287 0.009 0.000 0.927 102 K CB -0.022 32.483 32.500 0.009 0.000 0.712 102 K HN 0.530 nan 8.250 nan 0.000 0.441 103 T N -2.492 112.067 114.554 0.007 0.000 2.868 103 T HA 0.283 4.633 4.350 0.000 0.000 0.306 103 T C -0.981 173.722 174.700 0.006 0.000 1.224 103 T CA -0.935 61.168 62.100 0.006 0.000 1.012 103 T CB 1.437 70.308 68.868 0.005 0.000 1.221 103 T HN 0.302 nan 8.240 nan 0.000 0.499 104 N N -0.111 118.592 118.700 0.005 0.000 2.726 104 N HA -0.132 4.608 4.740 0.000 0.000 0.253 104 N C -0.008 175.505 175.510 0.005 0.000 1.059 104 N CA 0.814 53.867 53.050 0.005 0.000 0.701 104 N CB -1.454 37.035 38.487 0.004 0.000 0.899 104 N HN 1.240 nan 8.380 nan 0.000 0.548 105 A N -0.033 122.790 122.820 0.005 0.000 2.573 105 A HA 0.258 4.578 4.320 0.000 0.000 0.269 105 A C 1.265 178.852 177.584 0.005 0.000 0.901 105 A CA -0.454 51.587 52.037 0.006 0.000 1.066 105 A CB 0.521 19.525 19.000 0.007 0.000 1.221 105 A HN 0.126 nan 8.150 nan 0.000 0.483 106 R N -0.614 119.889 120.500 0.004 0.000 2.276 106 R HA 0.023 4.363 4.340 0.000 0.000 0.196 106 R C 1.672 177.974 176.300 0.004 0.000 0.961 106 R CA 1.207 57.309 56.100 0.004 0.000 1.024 106 R CB -1.350 28.952 30.300 0.003 0.000 0.940 106 R HN 0.433 nan 8.270 nan 0.000 0.480 107 T N 0.485 115.042 114.554 0.004 0.000 3.007 107 T HA -0.027 4.323 4.350 0.000 0.000 0.270 107 T C 1.462 176.164 174.700 0.004 0.000 1.107 107 T CA 1.061 63.163 62.100 0.004 0.000 1.118 107 T CB 0.166 69.036 68.868 0.003 0.000 0.889 107 T HN 0.182 nan 8.240 nan 0.000 0.506 108 R N -0.737 119.766 120.500 0.004 0.000 2.342 108 R HA 0.266 4.606 4.340 0.000 0.000 0.204 108 R C 2.247 178.550 176.300 0.005 0.000 0.882 108 R CA -0.063 56.039 56.100 0.005 0.000 1.041 108 R CB 0.103 30.407 30.300 0.006 0.000 1.188 108 R HN 0.219 nan 8.270 nan 0.000 0.598 109 K N 0.599 121.002 120.400 0.005 0.000 2.098 109 K HA 0.121 4.441 4.320 0.000 0.000 0.203 109 K C 1.210 177.812 176.600 0.004 0.000 1.051 109 K CA 1.169 57.459 56.287 0.004 0.000 0.957 109 K CB 0.056 32.559 32.500 0.005 0.000 0.738 109 K HN 0.296 nan 8.250 nan 0.000 0.447 110 G N 0.990 109.792 108.800 0.003 0.000 2.482 110 G HA2 -0.189 3.772 3.960 0.000 0.000 0.214 110 G HA3 -0.189 3.772 3.960 0.000 0.000 0.214 110 G C -2.681 172.221 174.900 0.003 0.000 1.271 110 G CA -0.867 44.234 45.100 0.003 0.000 0.944 110 G HN 0.029 nan 8.290 nan 0.000 0.568 111 P HA 0.291 nan 4.420 nan 0.000 0.265 111 P C 0.229 177.530 177.300 0.002 0.000 1.187 111 P CA 0.115 63.216 63.100 0.002 0.000 0.766 111 P CB 0.263 31.965 31.700 0.002 0.000 0.820 112 R N 2.823 123.324 120.500 0.002 0.000 2.502 112 R HA 0.051 4.391 4.340 0.000 0.000 0.292 112 R C 0.413 176.715 176.300 0.002 0.000 0.998 112 R CA 0.455 56.557 56.100 0.002 0.000 1.056 112 R CB 0.110 30.411 30.300 0.002 0.000 0.939 112 R HN 0.433 nan 8.270 nan 0.000 0.411 113 K N 3.924 124.325 120.400 0.002 0.000 2.098 113 K HA 0.283 4.603 4.320 0.000 0.000 0.261 113 K C -1.790 174.811 176.600 0.002 0.000 0.987 113 K CA -1.565 54.724 56.287 0.002 0.000 0.916 113 K CB 0.511 33.012 32.500 0.002 0.000 1.039 113 K HN 0.445 nan 8.250 nan 0.000 0.455 114 P HA 0.031 nan 4.420 nan 0.000 0.268 114 P C -0.267 177.034 177.300 0.001 0.000 1.205 114 P CA -0.423 62.678 63.100 0.001 0.000 0.771 114 P CB 0.530 32.230 31.700 0.001 0.000 0.858 115 I N 0.000 120.571 120.570 0.001 0.000 2.984 115 I HA 0.000 4.170 4.170 0.000 0.000 0.288 115 I CA 0.000 61.300 61.300 0.001 0.000 1.566 115 I CB 0.000 38.001 38.000 0.001 0.000 1.214 115 I HN 0.000 nan 8.210 nan 0.000 0.494