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 2qya_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARVLLNIHGT GDTVVLALCD EDLLGVELKY KGRTLHISEP FYSGKSMEPD DATA SEQUENCE RAAKKIREAV QEYEDEKTVA INALGELACS VVVDAGLARE DEIGELGGVP DATA SEQUENCE HVQMYILPRE PFLEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.037 52.037 0.001 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 R N 0.826 121.328 120.500 0.003 0.000 2.686 3 R HA 0.718 5.058 4.340 0.000 0.000 0.286 3 R C -1.268 175.036 176.300 0.008 0.000 0.969 3 R CA -0.700 55.404 56.100 0.006 0.000 0.898 3 R CB 2.295 32.600 30.300 0.009 0.000 1.183 3 R HN 0.642 nan 8.270 nan 0.000 0.456 4 V N 4.313 124.234 119.914 0.011 0.000 2.555 4 V HA 0.462 4.582 4.120 0.000 0.000 0.302 4 V C -0.461 175.648 176.094 0.025 0.000 1.038 4 V CA -0.917 61.392 62.300 0.016 0.000 0.887 4 V CB 1.856 33.687 31.823 0.013 0.000 0.991 4 V HN 0.543 nan 8.190 nan 0.000 0.434 5 L N 6.672 127.916 121.223 0.036 0.000 2.319 5 L HA 0.437 4.777 4.340 0.000 0.000 0.280 5 L C -0.537 176.368 176.870 0.058 0.000 1.099 5 L CA -0.300 54.571 54.840 0.051 0.000 0.828 5 L CB 1.095 43.196 42.059 0.070 0.000 1.150 5 L HN 0.450 nan 8.230 nan 0.000 0.442 6 L N 4.682 125.935 121.223 0.050 0.000 2.305 6 L HA 0.511 4.851 4.340 0.000 0.000 0.284 6 L C -0.657 176.244 176.870 0.052 0.000 1.013 6 L CA -0.057 54.813 54.840 0.049 0.000 0.819 6 L CB 1.346 43.428 42.059 0.038 0.000 1.227 6 L HN 0.507 nan 8.230 nan 0.000 0.417 7 N N 5.692 124.426 118.700 0.057 0.000 2.491 7 N HA 0.468 5.208 4.740 0.000 0.000 0.274 7 N C -1.613 173.929 175.510 0.054 0.000 1.023 7 N CA -0.284 52.797 53.050 0.052 0.000 0.902 7 N CB 0.937 39.452 38.487 0.046 0.000 1.267 7 N HN 0.594 nan 8.380 nan 0.000 0.503 8 I N 2.632 123.240 120.570 0.063 0.000 2.362 8 I HA 0.279 4.449 4.170 0.000 0.000 0.289 8 I C -0.706 175.470 176.117 0.097 0.000 0.994 8 I CA -0.750 60.588 61.300 0.063 0.000 1.158 8 I CB 1.206 39.240 38.000 0.056 0.000 1.315 8 I HN 0.525 nan 8.210 nan 0.000 0.451 9 H N 3.832 122.880 119.070 -0.037 0.000 2.759 9 H HA 0.656 5.211 4.556 -0.000 0.000 0.354 9 H C -0.433 174.845 175.328 -0.083 0.000 1.074 9 H CA -0.415 55.602 56.048 -0.051 0.000 1.226 9 H CB 2.029 31.756 29.762 -0.058 0.000 1.648 9 H HN 0.651 nan 8.280 nan 0.000 0.529 10 G N 2.556 111.079 108.800 -0.462 0.000 2.416 10 G HA2 0.542 4.502 3.960 0.000 0.000 0.324 10 G HA3 0.542 4.502 3.960 0.000 0.000 0.324 10 G C -1.161 173.562 174.900 -0.296 0.000 1.194 10 G CA -0.487 44.409 45.100 -0.339 0.000 0.922 10 G HN 0.702 nan 8.290 nan 0.000 0.467 11 T N -0.750 113.729 114.554 -0.125 0.000 2.956 11 T HA 0.702 5.052 4.350 0.000 0.000 0.312 11 T C 0.890 175.567 174.700 -0.038 0.000 1.151 11 T CA 0.259 62.329 62.100 -0.050 0.000 1.024 11 T CB 1.456 70.356 68.868 0.052 0.000 1.140 11 T HN 2.116 nan 8.240 nan 0.000 0.473 12 G N 2.669 111.451 108.800 -0.030 0.000 2.634 12 G HA2 -0.308 3.652 3.960 0.000 0.000 0.318 12 G HA3 -0.308 3.652 3.960 0.000 0.000 0.318 12 G C 0.267 175.147 174.900 -0.033 0.000 1.207 12 G CA 0.758 45.845 45.100 -0.022 0.000 0.987 12 G HN 0.829 nan 8.290 nan 0.000 0.547 13 D N 1.432 121.816 120.400 -0.026 0.000 2.363 13 D HA 0.248 4.888 4.640 0.000 0.000 0.214 13 D C 0.444 176.718 176.300 -0.043 0.000 1.093 13 D CA 0.966 54.950 54.000 -0.027 0.000 0.837 13 D CB 0.451 41.245 40.800 -0.011 0.000 0.948 13 D HN 0.321 nan 8.370 nan 0.000 0.507 14 T N 0.696 115.213 114.554 -0.062 0.000 2.812 14 T HA 0.394 4.744 4.350 0.000 0.000 0.282 14 T C -0.133 174.488 174.700 -0.133 0.000 0.990 14 T CA -0.497 61.569 62.100 -0.057 0.000 0.960 14 T CB 2.860 71.727 68.868 -0.002 0.000 0.948 14 T HN -0.306 nan 8.240 nan 0.000 0.438 15 V N 3.887 123.696 119.914 -0.176 0.000 2.409 15 V HA 0.427 4.547 4.120 0.000 0.000 0.291 15 V C -0.178 175.861 176.094 -0.092 0.000 1.020 15 V CA -0.765 61.395 62.300 -0.233 0.000 0.848 15 V CB 1.733 33.261 31.823 -0.491 0.000 0.990 15 V HN 0.751 nan 8.190 nan 0.000 0.430 16 V N 6.763 126.653 119.914 -0.040 0.000 2.370 16 V HA 0.447 4.567 4.120 0.000 0.000 0.279 16 V C -0.121 175.976 176.094 0.006 0.000 1.029 16 V CA -0.478 61.821 62.300 -0.002 0.000 0.870 16 V CB 1.358 33.200 31.823 0.030 0.000 0.984 16 V HN 0.634 nan 8.190 nan 0.000 0.451 17 L N 4.914 126.137 121.223 0.001 0.000 2.276 17 L HA 0.796 5.136 4.340 0.000 0.000 0.286 17 L C 0.287 177.165 176.870 0.014 0.000 1.024 17 L CA -0.385 54.464 54.840 0.015 0.000 0.826 17 L CB 1.246 43.315 42.059 0.016 0.000 1.211 17 L HN 0.696 nan 8.230 nan 0.000 0.422 18 A N 5.256 128.098 122.820 0.037 0.000 2.304 18 A HA 0.882 5.202 4.320 0.000 0.000 0.323 18 A C -0.729 176.903 177.584 0.081 0.000 1.195 18 A CA -0.417 51.657 52.037 0.062 0.000 0.826 18 A CB 1.059 20.104 19.000 0.075 0.000 1.184 18 A HN 0.678 nan 8.150 nan 0.000 0.496 19 L N 1.573 122.848 121.223 0.086 0.000 2.386 19 L HA 0.656 4.996 4.340 0.000 0.000 0.271 19 L C -0.651 176.276 176.870 0.096 0.000 0.993 19 L CA -0.458 54.424 54.840 0.071 0.000 0.819 19 L CB 2.093 44.170 42.059 0.030 0.000 1.294 19 L HN 0.776 nan 8.230 nan 0.000 0.414 20 C N 1.445 120.795 119.300 0.083 0.000 2.686 20 C HA 0.451 4.911 4.460 0.000 0.000 0.318 20 C C -0.945 174.052 174.990 0.013 0.000 1.160 20 C CA -0.877 58.168 59.018 0.045 0.000 1.396 20 C CB 1.500 29.286 27.740 0.076 0.000 1.924 20 C HN 0.807 nan 8.230 nan 0.000 0.471 21 D N 2.723 123.113 120.400 -0.017 0.000 2.493 21 D HA 0.057 4.697 4.640 0.000 0.000 0.240 21 D C 1.084 177.375 176.300 -0.015 0.000 1.142 21 D CA 0.531 54.521 54.000 -0.017 0.000 0.872 21 D CB 0.787 41.571 40.800 -0.027 0.000 1.173 21 D HN 0.743 nan 8.370 nan 0.000 0.467 22 E N 1.575 121.774 120.200 -0.001 0.000 2.085 22 E HA -0.235 4.115 4.350 0.000 0.000 0.194 22 E C 0.988 177.586 176.600 -0.004 0.000 0.994 22 E CA 1.156 57.559 56.400 0.005 0.000 0.801 22 E CB 0.215 29.920 29.700 0.010 0.000 0.743 22 E HN 0.543 nan 8.360 nan 0.000 0.453 23 D N 0.012 120.406 120.400 -0.010 0.000 2.378 23 D HA -0.160 4.480 4.640 0.000 0.000 0.222 23 D C 1.750 178.036 176.300 -0.024 0.000 0.980 23 D CA 0.546 54.538 54.000 -0.013 0.000 0.907 23 D CB -0.261 40.532 40.800 -0.012 0.000 0.899 23 D HN 0.329 nan 8.370 nan 0.000 0.527 24 L N -0.781 120.418 121.223 -0.040 0.000 2.416 24 L HA 0.152 4.492 4.340 0.000 0.000 0.216 24 L C 0.769 177.596 176.870 -0.072 0.000 1.098 24 L CA -0.435 54.364 54.840 -0.069 0.000 0.840 24 L CB -0.067 41.927 42.059 -0.108 0.000 0.981 24 L HN 0.097 nan 8.230 nan 0.000 0.462 25 L N 1.333 122.532 121.223 -0.041 0.000 2.540 25 L HA 0.212 4.552 4.340 0.000 0.000 0.276 25 L C 1.126 178.003 176.870 0.011 0.000 1.212 25 L CA 1.110 55.946 54.840 -0.006 0.000 0.893 25 L CB 0.185 42.265 42.059 0.035 0.000 1.138 25 L HN 0.327 nan 8.230 nan 0.000 0.491 26 G N 3.051 111.871 108.800 0.034 0.000 2.143 26 G HA2 -0.200 3.760 3.960 0.000 0.000 0.248 26 G HA3 -0.200 3.760 3.960 0.000 0.000 0.248 26 G C 0.090 175.008 174.900 0.030 0.000 0.991 26 G CA 0.216 45.343 45.100 0.046 0.000 0.689 26 G HN 0.817 nan 8.290 nan 0.000 0.522 27 V N -0.292 119.623 119.914 0.001 0.000 3.096 27 V HA 0.715 4.835 4.120 0.000 0.000 0.319 27 V C 0.154 176.242 176.094 -0.010 0.000 1.082 27 V CA -0.772 61.523 62.300 -0.009 0.000 1.022 27 V CB 1.789 33.591 31.823 -0.035 0.000 1.103 27 V HN 0.323 nan 8.190 nan 0.000 0.455 28 E N 3.176 123.365 120.200 -0.018 0.000 2.187 28 E HA 0.512 4.862 4.350 0.000 0.000 0.268 28 E C -1.534 175.025 176.600 -0.069 0.000 0.896 28 E CA -0.455 55.916 56.400 -0.050 0.000 0.766 28 E CB 1.990 31.674 29.700 -0.027 0.000 1.142 28 E HN 0.447 nan 8.360 nan 0.000 0.408 29 L N 2.751 123.916 121.223 -0.097 0.000 2.341 29 L HA 0.506 4.846 4.340 0.000 0.000 0.278 29 L C -0.171 176.679 176.870 -0.033 0.000 1.005 29 L CA -0.790 54.008 54.840 -0.071 0.000 0.818 29 L CB 1.471 43.468 42.059 -0.104 0.000 1.259 29 L HN 0.242 nan 8.230 nan 0.000 0.418 30 K N 3.069 123.473 120.400 0.006 0.000 2.206 30 K HA 0.571 4.891 4.320 0.000 0.000 0.264 30 K C -1.579 175.107 176.600 0.143 0.000 0.967 30 K CA -0.669 55.643 56.287 0.042 0.000 0.844 30 K CB 1.855 34.357 32.500 0.002 0.000 1.099 30 K HN 0.479 nan 8.250 nan 0.000 0.441 31 Y N -0.271 119.987 120.300 -0.071 0.000 2.390 31 Y HA 0.259 4.809 4.550 -0.000 0.000 0.324 31 Y C -0.718 175.152 175.900 -0.049 0.000 1.151 31 Y CA -1.421 56.644 58.100 -0.058 0.000 1.053 31 Y CB 1.048 39.469 38.460 -0.066 0.000 1.277 31 Y HN 0.592 nan 8.280 nan 0.000 0.432 32 K N 3.983 124.262 120.400 -0.202 0.000 3.177 32 K HA -0.232 4.088 4.320 0.000 0.000 0.266 32 K C 1.019 177.467 176.600 -0.254 0.000 0.937 32 K CA 1.438 57.582 56.287 -0.238 0.000 0.702 32 K CB -1.594 30.745 32.500 -0.269 0.000 1.365 32 K HN 1.838 nan 8.250 nan 0.000 0.466 33 G N -0.461 108.235 108.800 -0.174 0.000 2.199 33 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 33 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 33 G C 0.220 175.034 174.900 -0.143 0.000 0.982 33 G CA 0.539 45.560 45.100 -0.132 0.000 0.632 33 G HN 0.409 nan 8.290 nan 0.000 0.529 34 R N 0.295 120.663 120.500 -0.221 0.000 2.543 34 R HA 0.595 4.935 4.340 0.000 0.000 0.268 34 R C -0.431 175.825 176.300 -0.073 0.000 1.067 34 R CA 0.450 56.452 56.100 -0.163 0.000 1.142 34 R CB 0.668 30.817 30.300 -0.252 0.000 1.110 34 R HN 0.209 nan 8.270 nan 0.000 0.549 35 T N 2.068 116.573 114.554 -0.081 0.000 2.906 35 T HA 0.248 4.598 4.350 0.000 0.000 0.302 35 T C -0.944 173.589 174.700 -0.278 0.000 1.002 35 T CA -0.689 61.303 62.100 -0.180 0.000 0.988 35 T CB 1.106 69.834 68.868 -0.234 0.000 0.972 35 T HN 0.177 nan 8.240 nan 0.000 0.447 36 L N 4.085 125.177 121.223 -0.219 0.000 2.264 36 L HA 0.485 4.825 4.340 0.000 0.000 0.289 36 L C -0.781 175.909 176.870 -0.299 0.000 1.044 36 L CA -0.473 54.246 54.840 -0.202 0.000 0.807 36 L CB 0.091 42.094 42.059 -0.093 0.000 1.192 36 L HN 0.650 nan 8.230 nan 0.000 0.425 37 H N 5.971 125.056 119.070 0.025 0.000 2.705 37 H HA 0.346 4.902 4.556 0.000 0.000 0.291 37 H C -0.195 175.188 175.328 0.092 0.000 1.085 37 H CA -0.725 55.348 56.048 0.041 0.000 1.357 37 H CB 0.553 30.344 29.762 0.048 0.000 1.419 37 H HN 0.408 nan 8.280 nan 0.000 0.462 38 I N 3.314 123.945 120.570 0.102 0.000 2.382 38 I HA 0.007 4.177 4.170 0.000 0.000 0.297 38 I C 0.549 176.817 176.117 0.252 0.000 1.172 38 I CA -0.121 61.187 61.300 0.013 0.000 1.825 38 I CB -1.770 36.064 38.000 -0.277 0.000 1.509 38 I HN 0.478 nan 8.210 nan 0.000 0.842 39 S N 2.072 118.037 115.700 0.442 0.000 2.562 39 S HA 0.205 4.675 4.470 0.000 0.000 0.275 39 S C 1.179 175.972 174.600 0.321 0.000 1.281 39 S CA -0.567 57.823 58.200 0.316 0.000 1.045 39 S CB 2.212 65.575 63.200 0.271 0.000 0.962 39 S HN 0.584 nan 8.310 nan 0.000 0.503 40 E N 2.852 123.168 120.200 0.194 0.000 2.070 40 E HA -0.144 4.206 4.350 0.000 0.000 0.197 40 E C -0.729 175.929 176.600 0.097 0.000 1.004 40 E CA 1.843 58.325 56.400 0.138 0.000 0.805 40 E CB -1.066 28.683 29.700 0.081 0.000 0.744 40 E HN 0.656 nan 8.360 nan 0.000 0.451 41 P HA -0.168 nan 4.420 nan 0.000 0.215 41 P C 1.051 178.260 177.300 -0.153 0.000 1.157 41 P CA 1.425 64.490 63.100 -0.059 0.000 0.868 41 P CB -0.226 31.422 31.700 -0.086 0.000 0.788 42 F N -1.619 118.260 119.950 -0.118 0.000 2.187 42 F HA -0.015 4.512 4.527 0.000 0.000 0.295 42 F C 1.039 176.598 175.800 -0.403 0.000 1.091 42 F CA 0.964 58.774 58.000 -0.316 0.000 1.308 42 F CB -0.698 38.006 39.000 -0.494 0.000 1.030 42 F HN -0.191 nan 8.300 nan 0.000 0.487 43 Y N 0.089 120.511 120.300 0.203 0.000 2.402 43 Y HA 0.445 4.995 4.550 -0.000 0.000 0.332 43 Y C -0.140 175.802 175.900 0.070 0.000 0.960 43 Y CA -1.192 56.978 58.100 0.117 0.000 1.228 43 Y CB 1.179 39.702 38.460 0.104 0.000 1.120 43 Y HN -0.110 nan 8.280 nan 0.000 0.491 44 S N 1.032 116.828 115.700 0.159 0.000 2.305 44 S HA 0.568 5.038 4.470 0.000 0.000 0.208 44 S C -0.651 173.987 174.600 0.064 0.000 0.797 44 S CA -0.573 57.684 58.200 0.096 0.000 1.007 44 S CB -0.182 63.053 63.200 0.059 0.000 1.334 44 S HN 0.907 nan 8.310 nan 0.000 0.380 45 G N 1.327 110.168 108.800 0.069 0.000 3.016 45 G HA2 0.658 4.618 3.960 0.000 0.000 0.270 45 G HA3 0.658 4.618 3.960 0.000 0.000 0.270 45 G C -0.948 173.978 174.900 0.042 0.000 1.352 45 G CA -1.145 43.987 45.100 0.054 0.000 1.060 45 G HN 0.757 nan 8.290 nan 0.000 0.538 46 K N 0.179 120.601 120.400 0.037 0.000 2.416 46 K HA 0.278 4.598 4.320 0.000 0.000 0.283 46 K C 0.182 176.800 176.600 0.030 0.000 1.037 46 K CA -0.082 56.224 56.287 0.031 0.000 0.995 46 K CB 0.503 33.020 32.500 0.028 0.000 0.938 46 K HN 0.297 nan 8.250 nan 0.000 0.475 47 S N 5.993 121.709 115.700 0.026 0.000 2.474 47 S HA 0.343 4.813 4.470 0.000 0.000 0.276 47 S C -0.241 174.371 174.600 0.019 0.000 1.227 47 S CA -0.720 57.493 58.200 0.023 0.000 1.050 47 S CB 0.004 63.216 63.200 0.020 0.000 0.939 47 S HN 0.648 nan 8.310 nan 0.000 0.490 48 M N 2.396 122.007 119.600 0.018 0.000 2.683 48 M HA 0.666 5.146 4.480 0.000 0.000 0.274 48 M C -1.053 175.254 176.300 0.012 0.000 1.272 48 M CA -1.054 54.255 55.300 0.015 0.000 0.833 48 M CB 1.269 33.879 32.600 0.016 0.000 1.708 48 M HN 0.403 nan 8.290 nan 0.000 0.463 49 E N 2.198 122.404 120.200 0.009 0.000 2.316 49 E HA 0.343 4.693 4.350 0.000 0.000 0.275 49 E C -2.012 174.592 176.600 0.007 0.000 1.029 49 E CA -1.469 54.935 56.400 0.007 0.000 0.871 49 E CB 1.018 30.721 29.700 0.006 0.000 1.022 49 E HN 0.386 nan 8.360 nan 0.000 0.418 50 P HA -0.235 nan 4.420 nan 0.000 0.219 50 P C 0.259 177.562 177.300 0.004 0.000 1.158 50 P CA 1.487 64.589 63.100 0.004 0.000 0.895 50 P CB 0.231 31.932 31.700 0.001 0.000 0.792 51 D N -1.289 119.113 120.400 0.003 0.000 2.144 51 D HA -0.142 4.498 4.640 0.000 0.000 0.199 51 D C 2.198 178.500 176.300 0.004 0.000 0.984 51 D CA 0.958 54.960 54.000 0.003 0.000 0.834 51 D CB -0.602 40.199 40.800 0.002 0.000 0.955 51 D HN 0.157 nan 8.370 nan 0.000 0.465 52 R N 0.187 120.690 120.500 0.006 0.000 2.090 52 R HA -0.001 4.339 4.340 0.000 0.000 0.228 52 R C 2.055 178.361 176.300 0.010 0.000 1.110 52 R CA 1.098 57.202 56.100 0.007 0.000 0.973 52 R CB -0.053 30.252 30.300 0.008 0.000 0.869 52 R HN 0.114 nan 8.270 nan 0.000 0.440 53 A N 0.857 123.683 122.820 0.010 0.000 1.877 53 A HA -0.144 4.176 4.320 0.000 0.000 0.216 53 A C 2.348 179.939 177.584 0.011 0.000 1.186 53 A CA 1.741 53.785 52.037 0.013 0.000 0.620 53 A CB -0.883 18.125 19.000 0.013 0.000 0.822 53 A HN 0.492 nan 8.150 nan 0.000 0.443 54 A N -0.075 122.750 122.820 0.007 0.000 1.917 54 A HA -0.248 4.072 4.320 0.000 0.000 0.219 54 A C 2.139 179.728 177.584 0.007 0.000 1.182 54 A CA 2.333 54.373 52.037 0.005 0.000 0.633 54 A CB -0.525 18.477 19.000 0.002 0.000 0.819 54 A HN 0.625 nan 8.150 nan 0.000 0.448 55 K N -0.645 119.759 120.400 0.007 0.000 2.026 55 K HA -0.203 4.117 4.320 0.000 0.000 0.208 55 K C 2.023 178.629 176.600 0.009 0.000 1.048 55 K CA 1.820 58.110 56.287 0.006 0.000 0.929 55 K CB -0.159 32.344 32.500 0.005 0.000 0.713 55 K HN 0.215 nan 8.250 nan 0.000 0.439 56 K N 0.588 120.996 120.400 0.013 0.000 2.097 56 K HA -0.078 4.242 4.320 0.000 0.000 0.206 56 K C 1.869 178.484 176.600 0.026 0.000 1.049 56 K CA 1.069 57.367 56.287 0.019 0.000 0.933 56 K CB -0.220 32.294 32.500 0.023 0.000 0.717 56 K HN 0.128 nan 8.250 nan 0.000 0.442 57 I N 0.718 121.302 120.570 0.023 0.000 2.142 57 I HA -0.239 3.931 4.170 0.000 0.000 0.240 57 I C 2.061 178.194 176.117 0.026 0.000 1.078 57 I CA 1.353 62.668 61.300 0.025 0.000 1.343 57 I CB -0.202 37.807 38.000 0.015 0.000 1.046 57 I HN 0.085 nan 8.210 nan 0.000 0.405 58 R N 0.131 120.641 120.500 0.017 0.000 2.113 58 R HA -0.242 4.098 4.340 0.000 0.000 0.244 58 R C 2.193 178.502 176.300 0.014 0.000 1.142 58 R CA 2.045 58.153 56.100 0.014 0.000 0.953 58 R CB -0.474 29.831 30.300 0.008 0.000 0.860 58 R HN 0.494 nan 8.270 nan 0.000 0.438 59 E N -0.123 120.083 120.200 0.010 0.000 2.106 59 E HA -0.133 4.217 4.350 0.000 0.000 0.192 59 E C 1.977 178.574 176.600 -0.005 0.000 0.984 59 E CA 1.032 57.430 56.400 -0.004 0.000 0.806 59 E CB -0.059 29.636 29.700 -0.007 0.000 0.750 59 E HN 0.372 nan 8.360 nan 0.000 0.458 60 A N 0.846 123.687 122.820 0.036 0.000 1.930 60 A HA -0.105 4.215 4.320 0.000 0.000 0.217 60 A C 2.456 180.122 177.584 0.136 0.000 1.175 60 A CA 0.844 52.941 52.037 0.100 0.000 0.627 60 A CB -0.491 18.604 19.000 0.158 0.000 0.815 60 A HN 0.103 nan 8.150 nan 0.000 0.443 61 V N 0.146 120.113 119.914 0.089 0.000 2.295 61 V HA -0.330 3.790 4.120 0.000 0.000 0.246 61 V C 2.785 178.916 176.094 0.060 0.000 1.049 61 V CA 2.436 64.788 62.300 0.086 0.000 1.024 61 V CB -0.765 31.090 31.823 0.054 0.000 0.648 61 V HN 0.844 nan 8.190 nan 0.000 0.447 62 Q N 0.202 120.015 119.800 0.020 0.000 2.124 62 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 62 Q C 2.204 178.172 176.000 -0.054 0.000 0.977 62 Q CA 2.254 58.055 55.803 -0.004 0.000 0.850 62 Q CB -0.297 28.435 28.738 -0.010 0.000 0.901 62 Q HN 0.753 nan 8.270 nan 0.000 0.429 63 E N -0.919 119.204 120.200 -0.129 0.000 2.118 63 E HA -0.213 4.137 4.350 0.000 0.000 0.195 63 E C 0.575 176.912 176.600 -0.438 0.000 0.992 63 E CA 1.268 57.463 56.400 -0.342 0.000 0.804 63 E CB 0.003 29.377 29.700 -0.543 0.000 0.741 63 E HN 0.569 nan 8.360 nan 0.000 0.458 64 Y N 0.431 120.733 120.300 0.003 0.000 2.507 64 Y HA 0.135 4.685 4.550 -0.000 0.000 0.254 64 Y C 1.532 177.437 175.900 0.008 0.000 1.171 64 Y CA 0.359 58.460 58.100 0.002 0.000 1.238 64 Y CB 0.240 38.701 38.460 0.002 0.000 1.148 64 Y HN 0.207 nan 8.280 nan 0.000 0.525 65 E N -0.502 119.761 120.200 0.105 0.000 2.267 65 E HA -0.197 4.153 4.350 0.000 0.000 0.197 65 E C 0.226 176.871 176.600 0.075 0.000 0.998 65 E CA 1.717 58.170 56.400 0.088 0.000 0.830 65 E CB -0.067 29.673 29.700 0.067 0.000 0.751 65 E HN 0.286 nan 8.360 nan 0.000 0.491 66 D N -0.177 120.255 120.400 0.053 0.000 2.431 66 D HA 0.125 4.765 4.640 0.000 0.000 0.213 66 D C 0.609 176.925 176.300 0.027 0.000 1.130 66 D CA 0.136 54.146 54.000 0.017 0.000 0.834 66 D CB 0.778 41.553 40.800 -0.042 0.000 0.985 66 D HN 0.278 nan 8.370 nan 0.000 0.504 67 E N -0.532 119.716 120.200 0.079 0.000 2.489 67 E HA 0.124 4.474 4.350 0.000 0.000 0.208 67 E C 0.091 176.745 176.600 0.090 0.000 0.814 67 E CA 0.144 56.598 56.400 0.091 0.000 1.348 67 E CB 1.226 31.008 29.700 0.138 0.000 1.334 67 E HN -0.170 nan 8.360 nan 0.000 0.672 68 K N 0.388 120.853 120.400 0.108 0.000 2.512 68 K HA 0.379 4.699 4.320 0.000 0.000 0.263 68 K C -0.929 175.695 176.600 0.040 0.000 0.966 68 K CA -0.567 55.740 56.287 0.033 0.000 0.851 68 K CB 1.793 34.240 32.500 -0.088 0.000 1.395 68 K HN -0.149 nan 8.250 nan 0.000 0.440 69 T N 1.139 115.705 114.554 0.020 0.000 2.851 69 T HA 0.218 4.568 4.350 0.000 0.000 0.298 69 T C -0.012 174.706 174.700 0.030 0.000 0.977 69 T CA -0.314 61.815 62.100 0.047 0.000 1.126 69 T CB 0.470 69.376 68.868 0.063 0.000 0.916 69 T HN 0.133 nan 8.240 nan 0.000 0.529 70 V N 3.320 123.267 119.914 0.055 0.000 2.328 70 V HA 0.603 4.723 4.120 0.000 0.000 0.278 70 V C 0.323 176.435 176.094 0.030 0.000 1.021 70 V CA -0.949 61.368 62.300 0.028 0.000 0.838 70 V CB 0.945 32.800 31.823 0.053 0.000 0.999 70 V HN 1.048 nan 8.190 nan 0.000 0.447 71 A N 6.963 129.786 122.820 0.006 0.000 2.276 71 A HA 0.854 5.174 4.320 0.000 0.000 0.316 71 A C -0.576 176.933 177.584 -0.125 0.000 1.229 71 A CA -0.414 51.567 52.037 -0.093 0.000 0.851 71 A CB 0.365 19.367 19.000 0.004 0.000 1.165 71 A HN 0.781 nan 8.150 nan 0.000 0.513 72 I N 2.375 122.825 120.570 -0.200 0.000 2.404 72 I HA 0.291 4.461 4.170 0.000 0.000 0.293 72 I C -0.623 175.385 176.117 -0.183 0.000 0.992 72 I CA -0.456 60.760 61.300 -0.140 0.000 1.149 72 I CB 1.975 39.911 38.000 -0.107 0.000 1.315 72 I HN 0.757 nan 8.210 nan 0.000 0.446 73 N N 5.259 123.895 118.700 -0.108 0.000 2.399 73 N HA 0.754 5.494 4.740 0.000 0.000 0.284 73 N C -1.184 174.293 175.510 -0.054 0.000 1.025 73 N CA -0.671 52.319 53.050 -0.100 0.000 0.885 73 N CB 2.279 40.775 38.487 0.016 0.000 1.339 73 N HN 0.638 nan 8.380 nan 0.000 0.487 74 A N 1.835 124.572 122.820 -0.139 0.000 2.343 74 A HA 0.705 5.025 4.320 0.000 0.000 0.308 74 A C -1.454 176.102 177.584 -0.046 0.000 1.092 74 A CA -0.555 51.443 52.037 -0.066 0.000 0.751 74 A CB 0.852 19.806 19.000 -0.077 0.000 1.203 74 A HN 0.597 nan 8.150 nan 0.000 0.452 75 L N 2.472 123.719 121.223 0.040 0.000 2.349 75 L HA 0.824 5.164 4.340 0.000 0.000 0.278 75 L C 0.138 176.997 176.870 -0.017 0.000 0.996 75 L CA 1.273 56.143 54.840 0.050 0.000 0.825 75 L CB 1.501 43.574 42.059 0.023 0.000 1.243 75 L HN 1.904 nan 8.230 nan 0.000 0.412 76 G N 3.224 112.013 108.800 -0.018 0.000 2.484 76 G HA2 -0.114 3.846 3.960 0.000 0.000 0.685 76 G HA3 -0.114 3.846 3.960 0.000 0.000 0.685 76 G C 0.012 174.900 174.900 -0.021 0.000 1.294 76 G CA -0.001 45.081 45.100 -0.029 0.000 0.879 76 G HN 0.905 nan 8.290 nan 0.000 0.646 77 E N -0.134 120.054 120.200 -0.021 0.000 2.031 77 E HA -0.129 4.221 4.350 0.000 0.000 0.193 77 E C 2.551 179.142 176.600 -0.014 0.000 0.994 77 E CA 1.695 58.085 56.400 -0.017 0.000 0.800 77 E CB -0.094 29.597 29.700 -0.016 0.000 0.752 77 E HN 0.504 nan 8.360 nan 0.000 0.447 78 L N 0.806 122.021 121.223 -0.013 0.000 2.017 78 L HA -0.082 4.258 4.340 0.000 0.000 0.208 78 L C 2.363 179.227 176.870 -0.009 0.000 1.073 78 L CA 2.124 56.959 54.840 -0.010 0.000 0.745 78 L CB -0.752 41.303 42.059 -0.007 0.000 0.894 78 L HN 0.257 nan 8.230 nan 0.000 0.432 79 A N -1.591 121.223 122.820 -0.010 0.000 1.940 79 A HA -0.261 4.059 4.320 0.000 0.000 0.219 79 A C 2.358 179.931 177.584 -0.019 0.000 1.176 79 A CA 1.994 54.025 52.037 -0.009 0.000 0.631 79 A CB -1.431 17.567 19.000 -0.004 0.000 0.814 79 A HN 0.619 nan 8.150 nan 0.000 0.446 80 C N -0.318 118.967 119.300 -0.025 0.000 2.450 80 C HA -0.016 4.444 4.460 0.000 0.000 0.279 80 C C 3.368 178.343 174.990 -0.025 0.000 1.335 80 C CA 1.077 60.075 59.018 -0.034 0.000 1.749 80 C CB -1.090 26.628 27.740 -0.036 0.000 1.963 80 C HN 0.808 nan 8.230 nan 0.000 0.501 81 S N 0.923 116.612 115.700 -0.017 0.000 2.402 81 S HA -0.111 4.359 4.470 0.000 0.000 0.229 81 S C 1.697 176.291 174.600 -0.011 0.000 1.021 81 S CA 1.704 59.896 58.200 -0.013 0.000 0.974 81 S CB -0.601 62.593 63.200 -0.010 0.000 0.800 81 S HN 0.397 nan 8.310 nan 0.000 0.484 82 V N 1.689 121.597 119.914 -0.011 0.000 2.295 82 V HA -0.128 3.992 4.120 0.000 0.000 0.246 82 V C 2.703 178.791 176.094 -0.011 0.000 1.049 82 V CA 1.737 64.032 62.300 -0.007 0.000 1.024 82 V CB -0.765 31.056 31.823 -0.004 0.000 0.648 82 V HN 0.493 nan 8.190 nan 0.000 0.447 83 V N -0.297 119.606 119.914 -0.018 0.000 2.343 83 V HA -0.217 3.903 4.120 0.000 0.000 0.247 83 V C 2.402 178.485 176.094 -0.018 0.000 1.051 83 V CA 1.857 64.143 62.300 -0.023 0.000 1.036 83 V CB -0.499 31.299 31.823 -0.041 0.000 0.654 83 V HN 0.410 nan 8.190 nan 0.000 0.451 84 V N -0.057 119.847 119.914 -0.017 0.000 2.295 84 V HA -0.267 3.853 4.120 0.000 0.000 0.246 84 V C 2.324 178.413 176.094 -0.008 0.000 1.049 84 V CA 2.305 64.597 62.300 -0.013 0.000 1.024 84 V CB -0.624 31.191 31.823 -0.012 0.000 0.648 84 V HN 0.585 nan 8.190 nan 0.000 0.447 85 D N -0.073 120.323 120.400 -0.007 0.000 2.264 85 D HA -0.063 4.577 4.640 0.000 0.000 0.208 85 D C 1.988 178.287 176.300 -0.003 0.000 0.966 85 D CA 1.186 55.184 54.000 -0.004 0.000 0.864 85 D CB 0.256 41.054 40.800 -0.003 0.000 0.933 85 D HN 0.444 nan 8.370 nan 0.000 0.499 86 A N -0.155 122.663 122.820 -0.003 0.000 2.206 86 A HA 0.271 4.591 4.320 0.000 0.000 0.211 86 A C 1.685 179.269 177.584 -0.000 0.000 1.158 86 A CA 1.204 53.240 52.037 -0.001 0.000 0.761 86 A CB -0.164 18.835 19.000 0.000 0.000 0.801 86 A HN 0.286 nan 8.150 nan 0.000 0.473 87 G N -1.944 106.854 108.800 -0.002 0.000 2.137 87 G HA2 -0.198 3.762 3.960 0.000 0.000 0.237 87 G HA3 -0.198 3.762 3.960 0.000 0.000 0.237 87 G C 0.467 175.366 174.900 -0.001 0.000 1.002 87 G CA 0.433 45.533 45.100 -0.001 0.000 0.702 87 G HN 0.353 nan 8.290 nan 0.000 0.515 88 L N -0.216 121.005 121.223 -0.005 0.000 2.463 88 L HA 0.743 5.083 4.340 0.000 0.000 0.219 88 L C 1.556 178.419 176.870 -0.011 0.000 1.088 88 L CA 1.642 56.478 54.840 -0.006 0.000 0.849 88 L CB -0.179 41.874 42.059 -0.011 0.000 1.012 88 L HN 0.971 nan 8.230 nan 0.000 0.468 89 A N -0.930 121.883 122.820 -0.013 0.000 2.572 89 A HA 0.666 4.986 4.320 0.000 0.000 0.295 89 A C -0.428 177.149 177.584 -0.011 0.000 1.072 89 A CA -0.706 51.322 52.037 -0.015 0.000 0.691 89 A CB 1.231 20.215 19.000 -0.027 0.000 1.291 89 A HN 0.056 nan 8.150 nan 0.000 0.404 90 R N 0.697 121.192 120.500 -0.008 0.000 2.531 90 R HA 0.250 4.590 4.340 0.000 0.000 0.273 90 R C 0.458 176.753 176.300 -0.008 0.000 1.070 90 R CA -0.408 55.689 56.100 -0.006 0.000 1.112 90 R CB 0.861 31.160 30.300 -0.002 0.000 1.049 90 R HN 0.892 nan 8.270 nan 0.000 0.508 91 E N 1.334 121.530 120.200 -0.007 0.000 2.130 91 E HA -0.252 4.098 4.350 0.000 0.000 0.196 91 E C 1.005 177.602 176.600 -0.006 0.000 0.998 91 E CA 1.877 58.273 56.400 -0.007 0.000 0.806 91 E CB -0.001 29.695 29.700 -0.005 0.000 0.738 91 E HN 0.633 nan 8.360 nan 0.000 0.459 92 D N 0.269 120.667 120.400 -0.003 0.000 2.371 92 D HA -0.123 4.517 4.640 0.000 0.000 0.221 92 D C 1.176 177.476 176.300 0.000 0.000 0.986 92 D CA 0.632 54.632 54.000 -0.000 0.000 0.899 92 D CB -0.195 40.605 40.800 0.002 0.000 0.902 92 D HN 0.223 nan 8.370 nan 0.000 0.530 93 E N -0.374 119.824 120.200 -0.003 0.000 2.385 93 E HA 0.055 4.405 4.350 0.000 0.000 0.194 93 E C 0.301 176.896 176.600 -0.008 0.000 1.013 93 E CA -0.276 56.122 56.400 -0.003 0.000 0.866 93 E CB 0.413 30.110 29.700 -0.005 0.000 0.832 93 E HN 0.232 nan 8.360 nan 0.000 0.500 94 I N 1.808 122.370 120.570 -0.012 0.000 2.668 94 I HA 0.001 4.171 4.170 0.000 0.000 0.285 94 I C 1.220 177.335 176.117 -0.003 0.000 1.168 94 I CA 0.533 61.822 61.300 -0.019 0.000 1.424 94 I CB 0.105 38.093 38.000 -0.020 0.000 1.377 94 I HN -0.044 nan 8.210 nan 0.000 0.560 95 G N 5.820 114.624 108.800 0.007 0.000 2.582 95 G HA2 0.536 4.496 3.960 0.000 0.000 0.232 95 G HA3 0.536 4.496 3.960 0.000 0.000 0.232 95 G C -0.398 174.524 174.900 0.038 0.000 1.458 95 G CA -0.160 44.961 45.100 0.035 0.000 1.062 95 G HN 0.722 nan 8.290 nan 0.000 0.566 96 E N -2.700 117.521 120.200 0.036 0.000 2.390 96 E HA 0.573 4.923 4.350 0.000 0.000 0.280 96 E C -2.070 174.463 176.600 -0.112 0.000 0.992 96 E CA -0.857 55.538 56.400 -0.008 0.000 0.790 96 E CB 1.855 31.541 29.700 -0.022 0.000 1.248 96 E HN 0.398 nan 8.360 nan 0.000 0.447 97 L N 2.465 123.555 121.223 -0.222 0.000 2.573 97 L HA 0.621 4.961 4.340 0.000 0.000 0.260 97 L C 0.186 176.775 176.870 -0.468 0.000 0.997 97 L CA 0.995 55.508 54.840 -0.544 0.000 0.890 97 L CB 1.523 43.144 42.059 -0.730 0.000 1.179 97 L HN 1.003 nan 8.230 nan 0.000 0.439 98 G N 2.514 111.089 108.800 -0.374 0.000 2.248 98 G HA2 0.096 4.056 3.960 0.000 0.000 0.252 98 G HA3 0.096 4.056 3.960 0.000 0.000 0.252 98 G C 0.991 175.844 174.900 -0.077 0.000 1.085 98 G CA 0.434 45.455 45.100 -0.132 0.000 0.845 98 G HN 1.807 nan 8.290 nan 0.000 0.494 99 G N -2.929 105.835 108.800 -0.060 0.000 2.189 99 G HA2 -0.067 3.893 3.960 0.000 0.000 0.267 99 G HA3 -0.067 3.893 3.960 0.000 0.000 0.267 99 G C 0.519 175.390 174.900 -0.047 0.000 0.975 99 G CA 0.862 45.939 45.100 -0.038 0.000 0.644 99 G HN 1.765 nan 8.290 nan 0.000 0.537 100 V N 1.773 121.643 119.914 -0.074 0.000 2.435 100 V HA 0.500 4.620 4.120 0.000 0.000 0.290 100 V C -1.763 174.305 176.094 -0.042 0.000 1.030 100 V CA -1.878 60.385 62.300 -0.062 0.000 0.881 100 V CB 1.855 33.629 31.823 -0.083 0.000 0.983 100 V HN 0.046 nan 8.190 nan 0.000 0.445 101 P HA 0.096 nan 4.420 nan 0.000 0.266 101 P C -0.673 176.658 177.300 0.053 0.000 1.195 101 P CA 0.465 63.568 63.100 0.004 0.000 0.768 101 P CB 0.197 31.893 31.700 -0.008 0.000 0.838 102 H N 1.076 120.106 119.070 -0.067 0.000 3.029 102 H HA 0.559 5.115 4.556 -0.000 0.000 0.358 102 H C -1.979 173.320 175.328 -0.048 0.000 1.129 102 H CA -0.785 55.223 56.048 -0.066 0.000 1.230 102 H CB 1.897 31.601 29.762 -0.097 0.000 1.827 102 H HN 0.207 nan 8.280 nan 0.000 0.530 103 V N 4.509 124.090 119.914 -0.555 0.000 2.760 103 V HA 0.320 4.440 4.120 0.000 0.000 0.309 103 V C -1.190 174.569 176.094 -0.558 0.000 1.077 103 V CA -0.432 61.617 62.300 -0.418 0.000 0.910 103 V CB 2.302 34.008 31.823 -0.196 0.000 1.008 103 V HN 0.867 nan 8.190 nan 0.000 0.424 104 Q N 5.260 124.851 119.800 -0.349 0.000 2.321 104 Q HA 0.784 5.124 4.340 0.000 0.000 0.270 104 Q C -1.355 174.487 176.000 -0.264 0.000 1.032 104 Q CA -0.468 55.163 55.803 -0.287 0.000 0.784 104 Q CB 1.989 30.639 28.738 -0.146 0.000 1.264 104 Q HN 0.803 nan 8.270 nan 0.000 0.448 105 M N 2.979 122.352 119.600 -0.378 0.000 2.457 105 M HA 0.448 4.928 4.480 0.000 0.000 0.300 105 M C -1.616 174.377 176.300 -0.512 0.000 1.141 105 M CA -0.768 54.353 55.300 -0.299 0.000 0.901 105 M CB 2.023 34.533 32.600 -0.150 0.000 1.687 105 M HN 0.517 nan 8.290 nan 0.000 0.449 106 Y N 2.718 123.023 120.300 0.008 0.000 2.328 106 Y HA 0.608 5.158 4.550 -0.000 0.000 0.336 106 Y C -0.412 175.497 175.900 0.015 0.000 0.960 106 Y CA -0.647 57.460 58.100 0.012 0.000 1.134 106 Y CB 1.309 39.778 38.460 0.014 0.000 1.166 106 Y HN 0.519 nan 8.280 nan 0.000 0.464 107 I N 5.537 126.188 120.570 0.134 0.000 2.390 107 I HA 0.240 4.410 4.170 0.000 0.000 0.283 107 I C -0.881 175.296 176.117 0.101 0.000 1.016 107 I CA -0.586 60.770 61.300 0.094 0.000 1.151 107 I CB 0.719 38.756 38.000 0.061 0.000 1.293 107 I HN 0.382 nan 8.210 nan 0.000 0.458 108 L N 8.384 129.663 121.223 0.094 0.000 2.439 108 L HA 0.431 4.771 4.340 0.000 0.000 0.261 108 L C -1.901 175.010 176.870 0.069 0.000 1.153 108 L CA -1.175 53.711 54.840 0.076 0.000 0.808 108 L CB -0.241 41.853 42.059 0.060 0.000 1.126 108 L HN 0.331 nan 8.230 nan 0.000 0.460 109 P HA 0.159 nan 4.420 nan 0.000 0.272 109 P C -0.833 176.507 177.300 0.067 0.000 1.230 109 P CA -0.446 62.693 63.100 0.065 0.000 0.788 109 P CB 0.374 32.105 31.700 0.052 0.000 0.949 110 R N 1.230 121.778 120.500 0.081 0.000 2.590 110 R HA 0.086 4.426 4.340 0.000 0.000 0.274 110 R C 0.572 176.929 176.300 0.094 0.000 1.061 110 R CA -0.193 55.972 56.100 0.109 0.000 1.081 110 R CB 0.087 30.495 30.300 0.179 0.000 0.984 110 R HN 0.477 nan 8.270 nan 0.000 0.448 111 E N 3.390 123.654 120.200 0.106 0.000 2.481 111 E HA -0.022 4.328 4.350 0.000 0.000 0.263 111 E C -1.948 174.725 176.600 0.122 0.000 0.992 111 E CA -0.883 55.575 56.400 0.097 0.000 0.938 111 E CB 0.083 29.842 29.700 0.098 0.000 0.933 111 E HN 0.329 nan 8.360 nan 0.000 0.453 112 P HA 0.141 nan 4.420 nan 0.000 0.271 112 P C -0.722 176.621 177.300 0.070 0.000 1.218 112 P CA 0.104 63.179 63.100 -0.040 0.000 0.780 112 P CB 0.263 31.932 31.700 -0.050 0.000 0.901 113 F N -0.642 119.312 119.950 0.006 0.000 2.645 113 F HA 0.658 5.185 4.527 0.000 0.000 0.310 113 F C -1.664 174.138 175.800 0.004 0.000 1.102 113 F CA -1.412 56.591 58.000 0.005 0.000 0.952 113 F CB 0.906 39.909 39.000 0.005 0.000 1.326 113 F HN -0.016 nan 8.300 nan 0.000 0.456 114 L N 1.367 122.729 121.223 0.231 0.000 2.334 114 L HA 0.634 4.974 4.340 0.000 0.000 0.270 114 L C -0.692 176.321 176.870 0.238 0.000 1.018 114 L CA -0.849 54.073 54.840 0.135 0.000 0.811 114 L CB 1.978 44.083 42.059 0.077 0.000 1.271 114 L HN 0.723 nan 8.230 nan 0.000 0.443 115 E N -0.056 120.236 120.200 0.152 0.000 2.266 115 E HA 0.415 4.765 4.350 0.000 0.000 0.268 115 E C -0.275 176.367 176.600 0.070 0.000 0.879 115 E CA -0.685 55.794 56.400 0.132 0.000 0.762 115 E CB 2.155 31.940 29.700 0.141 0.000 1.199 115 E HN 0.730 nan 8.360 nan 0.000 0.422 116 G N 0.000 108.832 108.800 0.053 0.000 5.446 116 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 116 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 116 G CA 0.000 45.120 45.100 0.034 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925