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 1wdd_1_W DATA FIRST_RESID 2 DATA SEQUENCE QVWPIEGIKK FETLSYLPPL TVEDLLKQIE YLLRSKWVPC LEFSKVGFVY DATA SEQUENCE RENHRSPGYY DGRYWTMWKL PMFGCTDATQ VLKELEEAKK AYPDAFVRII DATA SEQUENCE GFDNVRQVQL ISFIAYKPPG C 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.064 176.000 0.106 0.000 1.003 2 Q CA 0.000 55.849 55.803 0.077 0.000 1.022 2 Q CB 0.000 28.794 28.738 0.094 0.000 1.108 3 V N 1.562 121.530 119.914 0.090 0.000 2.407 3 V HA 0.295 4.415 4.120 0.000 0.000 0.278 3 V C 0.025 176.208 176.094 0.148 0.000 1.037 3 V CA -0.588 61.778 62.300 0.110 0.000 0.900 3 V CB 1.085 32.942 31.823 0.057 0.000 0.983 3 V HN 0.680 nan 8.190 nan 0.000 0.459 4 W N 6.799 128.107 121.300 0.013 0.000 2.251 4 W HA 0.218 4.878 4.660 0.000 0.000 0.327 4 W C -2.208 174.316 176.519 0.009 0.000 1.361 4 W CA -1.431 55.925 57.345 0.018 0.000 1.234 4 W CB 1.044 30.521 29.460 0.030 0.000 1.212 4 W HN 0.443 nan 8.180 nan 0.000 0.557 5 P HA -0.066 nan 4.420 nan 0.000 0.267 5 P C 0.689 177.842 177.300 -0.244 0.000 1.200 5 P CA 0.445 63.310 63.100 -0.392 0.000 0.772 5 P CB 0.520 31.922 31.700 -0.496 0.000 0.855 6 I N -2.209 118.288 120.570 -0.121 0.000 4.057 6 I HA 0.375 4.545 4.170 0.000 0.000 0.334 6 I C 0.413 176.484 176.117 -0.076 0.000 1.308 6 I CA 0.357 61.623 61.300 -0.056 0.000 1.125 6 I CB 0.253 38.240 38.000 -0.021 0.000 1.034 6 I HN 0.173 nan 8.210 nan 0.000 0.401 7 E N 0.572 120.709 120.200 -0.105 0.000 2.408 7 E HA 0.472 4.822 4.350 0.000 0.000 0.275 7 E C 0.208 176.744 176.600 -0.106 0.000 0.935 7 E CA -0.312 56.032 56.400 -0.093 0.000 0.775 7 E CB 2.174 31.835 29.700 -0.066 0.000 1.277 7 E HN 0.180 nan 8.360 nan 0.000 0.455 8 G N 1.263 110.016 108.800 -0.079 0.000 2.184 8 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 8 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 8 G C 0.464 175.326 174.900 -0.062 0.000 0.975 8 G CA 0.782 45.849 45.100 -0.056 0.000 0.642 8 G HN 0.530 nan 8.290 nan 0.000 0.536 9 I N -2.504 118.000 120.570 -0.110 0.000 3.061 9 I HA 0.536 4.706 4.170 0.000 0.000 0.341 9 I C 0.401 176.447 176.117 -0.117 0.000 1.457 9 I CA -0.988 60.242 61.300 -0.116 0.000 0.921 9 I CB 0.327 38.190 38.000 -0.229 0.000 1.845 9 I HN -0.099 nan 8.210 nan 0.000 0.535 10 K N 2.136 122.459 120.400 -0.129 0.000 2.336 10 K HA 0.294 4.614 4.320 0.000 0.000 0.262 10 K C -0.014 176.432 176.600 -0.257 0.000 0.992 10 K CA -0.085 56.018 56.287 -0.308 0.000 0.927 10 K CB 0.746 32.870 32.500 -0.628 0.000 0.956 10 K HN 0.238 nan 8.250 nan 0.000 0.495 11 K N 1.296 121.478 120.400 -0.363 0.000 2.306 11 K HA 0.378 4.698 4.320 0.000 0.000 0.236 11 K C -0.318 176.013 176.600 -0.449 0.000 1.013 11 K CA -0.538 55.618 56.287 -0.218 0.000 0.857 11 K CB 0.852 33.354 32.500 0.004 0.000 1.214 11 K HN 0.440 nan 8.250 nan 0.000 0.449 12 F N 1.074 121.128 119.950 0.173 0.000 2.677 12 F HA 0.169 4.696 4.527 -0.000 0.000 0.388 12 F C 0.356 176.206 175.800 0.083 0.000 1.400 12 F CA -0.449 57.623 58.000 0.120 0.000 1.162 12 F CB 0.482 39.548 39.000 0.111 0.000 1.135 12 F HN 0.414 nan 8.300 nan 0.000 0.516 13 E N -0.775 119.542 120.200 0.195 0.000 3.395 13 E HA -0.217 4.133 4.350 0.000 0.000 0.254 13 E C -0.037 176.678 176.600 0.192 0.000 1.446 13 E CA 1.056 57.541 56.400 0.142 0.000 2.083 13 E CB -1.090 28.636 29.700 0.043 0.000 2.051 13 E HN 0.209 nan 8.360 nan 0.000 0.502 14 T N 2.009 116.650 114.554 0.144 0.000 2.908 14 T HA 0.269 4.619 4.350 0.000 0.000 0.301 14 T C 1.517 176.335 174.700 0.197 0.000 1.019 14 T CA 1.147 63.338 62.100 0.152 0.000 1.152 14 T CB -0.137 68.806 68.868 0.125 0.000 0.966 14 T HN 0.452 nan 8.240 nan 0.000 0.540 15 L N 1.202 122.527 121.223 0.170 0.000 4.800 15 L HA -0.260 4.080 4.340 0.000 0.000 0.400 15 L C 1.990 178.980 176.870 0.200 0.000 0.857 15 L CA 0.987 55.914 54.840 0.145 0.000 1.908 15 L CB -2.236 39.870 42.059 0.079 0.000 1.598 15 L HN 0.794 nan 8.230 nan 0.000 0.593 16 S N -1.238 114.627 115.700 0.275 0.000 2.603 16 S HA -0.016 4.454 4.470 0.000 0.000 0.229 16 S C 1.154 175.857 174.600 0.172 0.000 0.972 16 S CA 0.854 59.213 58.200 0.265 0.000 0.935 16 S CB -0.272 63.145 63.200 0.361 0.000 0.769 16 S HN 0.573 nan 8.310 nan 0.000 0.536 17 Y N 1.215 121.602 120.300 0.144 0.000 2.457 17 Y HA 0.497 5.048 4.550 0.000 0.000 0.263 17 Y C 0.830 176.803 175.900 0.123 0.000 1.164 17 Y CA -0.678 57.514 58.100 0.153 0.000 1.274 17 Y CB 0.039 38.572 38.460 0.122 0.000 1.097 17 Y HN 0.237 nan 8.280 nan 0.000 0.523 18 L N 0.488 121.829 121.223 0.196 0.000 2.454 18 L HA 0.350 4.690 4.340 0.000 0.000 0.256 18 L C -1.881 175.044 176.870 0.090 0.000 1.136 18 L CA -2.146 52.768 54.840 0.124 0.000 0.804 18 L CB 0.255 42.363 42.059 0.082 0.000 1.181 18 L HN -0.121 nan 8.230 nan 0.000 0.469 19 P HA 0.138 nan 4.420 nan 0.000 0.271 19 P C -2.473 174.852 177.300 0.042 0.000 1.233 19 P CA -0.818 62.311 63.100 0.048 0.000 0.789 19 P CB -0.287 31.435 31.700 0.037 0.000 0.951 20 P HA -0.004 nan 4.420 nan 0.000 0.263 20 P C -0.546 176.771 177.300 0.030 0.000 1.175 20 P CA 0.616 63.735 63.100 0.032 0.000 0.761 20 P CB 0.165 31.878 31.700 0.021 0.000 0.794 21 L N 2.425 123.670 121.223 0.036 0.000 2.380 21 L HA 0.261 4.601 4.340 0.000 0.000 0.273 21 L C 1.401 178.290 176.870 0.031 0.000 1.138 21 L CA -0.354 54.501 54.840 0.026 0.000 0.832 21 L CB 0.354 42.429 42.059 0.028 0.000 1.124 21 L HN 0.433 nan 8.230 nan 0.000 0.454 22 T N -1.038 113.527 114.554 0.019 0.000 2.824 22 T HA 0.248 4.598 4.350 0.000 0.000 0.277 22 T C 1.274 175.991 174.700 0.029 0.000 0.975 22 T CA -0.909 61.205 62.100 0.023 0.000 0.966 22 T CB 1.481 70.357 68.868 0.013 0.000 1.054 22 T HN 0.230 nan 8.240 nan 0.000 0.533 23 V N 0.736 120.668 119.914 0.031 0.000 2.392 23 V HA -0.149 3.971 4.120 0.000 0.000 0.249 23 V C 2.834 178.944 176.094 0.027 0.000 1.059 23 V CA 2.334 64.655 62.300 0.035 0.000 1.051 23 V CB -1.070 30.769 31.823 0.027 0.000 0.658 23 V HN 1.046 nan 8.190 nan 0.000 0.455 24 E N 0.032 120.241 120.200 0.016 0.000 2.051 24 E HA -0.276 4.074 4.350 0.000 0.000 0.192 24 E C 1.903 178.501 176.600 -0.002 0.000 0.991 24 E CA 1.673 58.078 56.400 0.008 0.000 0.799 24 E CB -0.087 29.614 29.700 0.002 0.000 0.748 24 E HN 0.611 nan 8.360 nan 0.000 0.449 25 D N 0.591 120.984 120.400 -0.011 0.000 2.097 25 D HA -0.164 4.476 4.640 0.000 0.000 0.195 25 D C 2.187 178.449 176.300 -0.064 0.000 0.989 25 D CA 0.853 54.827 54.000 -0.043 0.000 0.827 25 D CB -0.281 40.493 40.800 -0.044 0.000 0.966 25 D HN 0.269 nan 8.370 nan 0.000 0.456 26 L N 0.270 121.487 121.223 -0.010 0.000 2.017 26 L HA -0.143 4.197 4.340 0.000 0.000 0.208 26 L C 2.645 179.555 176.870 0.068 0.000 1.073 26 L CA 0.667 55.535 54.840 0.046 0.000 0.745 26 L CB -0.394 41.757 42.059 0.153 0.000 0.894 26 L HN 0.038 nan 8.230 nan 0.000 0.432 27 L N -0.336 120.919 121.223 0.053 0.000 2.083 27 L HA -0.230 4.110 4.340 0.000 0.000 0.209 27 L C 2.665 179.562 176.870 0.046 0.000 1.083 27 L CA 1.395 56.269 54.840 0.057 0.000 0.752 27 L CB -0.365 41.716 42.059 0.037 0.000 0.899 27 L HN 0.224 nan 8.230 nan 0.000 0.433 28 K N -0.758 119.649 120.400 0.012 0.000 2.097 28 K HA -0.170 4.150 4.320 0.000 0.000 0.205 28 K C 2.193 178.805 176.600 0.019 0.000 1.050 28 K CA 0.919 57.208 56.287 0.005 0.000 0.938 28 K CB -0.034 32.451 32.500 -0.026 0.000 0.718 28 K HN 0.273 nan 8.250 nan 0.000 0.442 29 Q N 0.617 120.395 119.800 -0.037 0.000 2.119 29 Q HA -0.082 4.259 4.340 0.000 0.000 0.201 29 Q C 2.159 178.288 176.000 0.215 0.000 0.972 29 Q CA 1.240 57.035 55.803 -0.014 0.000 0.847 29 Q CB -0.171 28.291 28.738 -0.459 0.000 0.903 29 Q HN 0.401 nan 8.270 nan 0.000 0.433 30 I N 0.827 121.525 120.570 0.213 0.000 2.252 30 I HA -0.246 3.924 4.170 0.000 0.000 0.245 30 I C 2.078 178.274 176.117 0.131 0.000 1.102 30 I CA 1.069 62.502 61.300 0.221 0.000 1.385 30 I CB -0.226 37.884 38.000 0.184 0.000 1.064 30 I HN 0.209 nan 8.210 nan 0.000 0.414 31 E N 0.077 120.336 120.200 0.099 0.000 2.110 31 E HA -0.278 4.072 4.350 0.000 0.000 0.193 31 E C 2.061 178.693 176.600 0.054 0.000 0.988 31 E CA 1.466 57.899 56.400 0.055 0.000 0.804 31 E CB -0.270 29.455 29.700 0.043 0.000 0.745 31 E HN 0.540 nan 8.360 nan 0.000 0.458 32 Y N 1.548 121.827 120.300 -0.036 0.000 2.181 32 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 32 Y C 2.049 177.850 175.900 -0.165 0.000 1.146 32 Y CA 1.222 59.272 58.100 -0.084 0.000 1.164 32 Y CB -0.390 38.056 38.460 -0.023 0.000 0.982 32 Y HN -0.004 nan 8.280 nan 0.000 0.515 33 L N -0.336 120.829 121.223 -0.098 0.000 2.012 33 L HA -0.241 4.099 4.340 0.000 0.000 0.210 33 L C 2.260 178.947 176.870 -0.304 0.000 1.073 33 L CA 1.895 56.642 54.840 -0.155 0.000 0.748 33 L CB -0.450 41.733 42.059 0.206 0.000 0.891 33 L HN 0.370 nan 8.230 nan 0.000 0.431 34 L N -0.787 120.341 121.223 -0.159 0.000 2.093 34 L HA -0.168 4.172 4.340 0.000 0.000 0.208 34 L C 2.780 179.512 176.870 -0.231 0.000 1.085 34 L CA 1.060 55.806 54.840 -0.155 0.000 0.755 34 L CB -0.562 41.457 42.059 -0.067 0.000 0.904 34 L HN 0.226 nan 8.230 nan 0.000 0.435 35 R N -0.377 119.978 120.500 -0.241 0.000 2.120 35 R HA -0.075 4.265 4.340 0.000 0.000 0.234 35 R C 2.193 178.266 176.300 -0.378 0.000 1.123 35 R CA 1.292 57.252 56.100 -0.233 0.000 0.975 35 R CB -0.279 29.925 30.300 -0.161 0.000 0.866 35 R HN 0.246 nan 8.270 nan 0.000 0.446 36 S N 0.646 115.929 115.700 -0.695 0.000 2.607 36 S HA 0.026 4.496 4.470 0.000 0.000 0.224 36 S C 0.200 174.265 174.600 -0.891 0.000 0.969 36 S CA 0.273 57.842 58.200 -1.052 0.000 0.927 36 S CB 0.214 62.052 63.200 -2.270 0.000 0.772 36 S HN 0.183 nan 8.310 nan 0.000 0.533 37 K N -0.258 119.821 120.400 -0.535 0.000 3.192 37 K HA -0.122 4.198 4.320 0.000 0.000 0.278 37 K C -0.946 175.586 176.600 -0.113 0.000 1.164 37 K CA 0.626 56.762 56.287 -0.251 0.000 0.816 37 K CB -2.195 30.221 32.500 -0.140 0.000 1.256 37 K HN 0.398 nan 8.250 nan 0.000 0.497 38 W N 0.208 121.421 121.300 -0.145 0.000 2.332 38 W HA 0.475 5.135 4.660 -0.000 0.000 0.351 38 W C 0.804 177.153 176.519 -0.282 0.000 1.195 38 W CA -1.042 56.184 57.345 -0.198 0.000 1.334 38 W CB 0.534 29.877 29.460 -0.194 0.000 1.206 38 W HN -0.245 nan 8.180 nan 0.000 0.637 39 V N 4.414 124.153 119.914 -0.293 0.000 2.407 39 V HA 0.248 4.368 4.120 0.000 0.000 0.278 39 V C -1.830 173.950 176.094 -0.524 0.000 1.037 39 V CA -1.936 60.040 62.300 -0.540 0.000 0.900 39 V CB 1.054 32.272 31.823 -1.008 0.000 0.983 39 V HN 0.203 nan 8.190 nan 0.000 0.459 40 P HA 0.407 nan 4.420 nan 0.000 0.281 40 P C -0.812 176.424 177.300 -0.107 0.000 1.249 40 P CA -0.429 62.599 63.100 -0.121 0.000 0.810 40 P CB 1.495 33.176 31.700 -0.031 0.000 1.008 41 C N 3.064 122.361 119.300 -0.005 0.000 3.082 41 C HA 0.612 5.072 4.460 0.000 0.000 0.324 41 C C -1.292 173.757 174.990 0.099 0.000 1.210 41 C CA -0.415 58.647 59.018 0.073 0.000 1.366 41 C CB 0.689 28.523 27.740 0.157 0.000 1.756 41 C HN 0.397 nan 8.230 nan 0.000 0.485 42 L N 3.806 125.138 121.223 0.181 0.000 2.331 42 L HA 0.717 5.057 4.340 0.000 0.000 0.275 42 L C 0.066 177.133 176.870 0.328 0.000 1.022 42 L CA 0.360 55.321 54.840 0.202 0.000 0.812 42 L CB 1.543 43.710 42.059 0.179 0.000 1.257 42 L HN 0.691 nan 8.230 nan 0.000 0.435 43 E N 1.671 122.080 120.200 0.348 0.000 2.367 43 E HA 0.663 5.013 4.350 0.000 0.000 0.273 43 E C -1.639 175.335 176.600 0.623 0.000 0.903 43 E CA -0.640 56.035 56.400 0.458 0.000 0.764 43 E CB 2.832 32.743 29.700 0.352 0.000 1.252 43 E HN 0.335 nan 8.360 nan 0.000 0.446 44 F N -1.155 118.975 119.950 0.300 0.000 2.645 44 F HA 0.834 5.361 4.527 -0.000 0.000 0.310 44 F C -0.852 174.793 175.800 -0.258 0.000 1.102 44 F CA -0.941 57.098 58.000 0.064 0.000 0.952 44 F CB 1.979 40.964 39.000 -0.026 0.000 1.326 44 F HN 0.331 nan 8.300 nan 0.000 0.456 45 S N 0.599 115.950 115.700 -0.582 0.000 2.542 45 S HA 0.363 4.833 4.470 0.000 0.000 0.276 45 S C -0.519 173.838 174.600 -0.406 0.000 1.148 45 S CA -0.841 56.880 58.200 -0.797 0.000 0.886 45 S CB 1.799 63.963 63.200 -1.728 0.000 1.109 45 S HN 0.839 nan 8.310 nan 0.000 0.458 46 K N 1.501 121.765 120.400 -0.227 0.000 2.426 46 K HA 0.221 4.541 4.320 0.000 0.000 0.193 46 K C -0.213 176.391 176.600 0.006 0.000 1.028 46 K CA 0.448 56.699 56.287 -0.061 0.000 1.047 46 K CB 0.390 32.877 32.500 -0.021 0.000 0.821 46 K HN 0.375 nan 8.250 nan 0.000 0.513 47 V N 0.597 120.444 119.914 -0.112 0.000 2.384 47 V HA 0.206 4.326 4.120 0.000 0.000 0.287 47 V C 0.979 176.928 176.094 -0.242 0.000 1.020 47 V CA -0.454 61.806 62.300 -0.066 0.000 0.850 47 V CB 1.486 33.295 31.823 -0.023 0.000 0.987 47 V HN 0.291 nan 8.190 nan 0.000 0.436 48 G N 3.580 112.098 108.800 -0.469 0.000 2.838 48 G HA2 0.188 4.148 3.960 0.000 0.000 0.210 48 G HA3 0.188 4.148 3.960 0.000 0.000 0.210 48 G C 0.071 174.340 174.900 -1.051 0.000 1.153 48 G CA 0.372 44.770 45.100 -1.169 0.000 0.778 48 G HN 0.443 nan 8.290 nan 0.000 0.539 49 F N -1.786 118.233 119.950 0.116 0.000 2.640 49 F HA 0.591 5.118 4.527 -0.000 0.000 0.324 49 F C 0.152 176.079 175.800 0.212 0.000 1.077 49 F CA -1.571 56.480 58.000 0.085 0.000 0.965 49 F CB 1.258 40.243 39.000 -0.025 0.000 1.351 49 F HN -0.134 nan 8.300 nan 0.000 0.487 50 V N 1.949 122.042 119.914 0.299 0.000 3.185 50 V HA 0.479 4.599 4.120 0.000 0.000 0.305 50 V C -1.220 175.093 176.094 0.364 0.000 1.090 50 V CA -0.042 62.383 62.300 0.207 0.000 1.107 50 V CB 1.092 32.907 31.823 -0.013 0.000 1.061 50 V HN 0.736 nan 8.190 nan 0.000 0.480 51 Y N 2.402 122.805 120.300 0.171 0.000 2.764 51 Y HA 0.756 5.306 4.550 0.000 0.000 0.331 51 Y C -0.722 175.308 175.900 0.216 0.000 1.280 51 Y CA -1.733 56.471 58.100 0.174 0.000 1.065 51 Y CB 1.293 39.841 38.460 0.147 0.000 1.319 51 Y HN 0.452 nan 8.280 nan 0.000 0.453 52 R N 0.986 121.665 120.500 0.299 0.000 2.607 52 R HA 0.217 4.557 4.340 0.000 0.000 0.278 52 R C -0.206 176.231 176.300 0.227 0.000 1.637 52 R CA -0.335 55.887 56.100 0.204 0.000 1.325 52 R CB 1.582 31.977 30.300 0.158 0.000 1.211 52 R HN 0.983 nan 8.270 nan 0.000 0.565 53 E N 1.549 121.915 120.200 0.276 0.000 2.162 53 E HA -0.007 4.343 4.350 0.000 0.000 0.193 53 E C 0.471 177.154 176.600 0.138 0.000 0.953 53 E CA 0.814 57.362 56.400 0.247 0.000 0.849 53 E CB 0.409 30.336 29.700 0.378 0.000 0.810 53 E HN 0.434 nan 8.360 nan 0.000 0.470 54 N N -0.710 118.072 118.700 0.137 0.000 2.392 54 N HA 0.063 4.803 4.740 0.000 0.000 0.177 54 N C -0.261 175.168 175.510 -0.135 0.000 1.066 54 N CA 0.453 53.512 53.050 0.015 0.000 0.895 54 N CB 0.558 39.072 38.487 0.044 0.000 0.988 54 N HN 0.073 nan 8.380 nan 0.000 0.457 55 H N -1.059 117.782 119.070 -0.382 0.000 3.024 55 H HA 0.301 4.857 4.556 -0.000 0.000 0.324 55 H C -0.616 174.578 175.328 -0.222 0.000 1.347 55 H CA -0.554 55.196 56.048 -0.497 0.000 1.182 55 H CB 1.365 30.448 29.762 -1.132 0.000 1.889 55 H HN -0.117 nan 8.280 nan 0.000 0.528 56 R N 0.918 121.240 120.500 -0.296 0.000 2.629 56 R HA 0.140 4.480 4.340 0.000 0.000 0.408 56 R C 0.079 176.319 176.300 -0.099 0.000 1.057 56 R CA -0.144 55.875 56.100 -0.135 0.000 1.119 56 R CB 0.831 31.057 30.300 -0.123 0.000 1.403 56 R HN 0.443 nan 8.270 nan 0.000 0.576 57 S N 0.708 116.415 115.700 0.012 0.000 2.603 57 S HA 0.341 4.811 4.470 0.000 0.000 0.268 57 S C -2.352 172.262 174.600 0.024 0.000 1.317 57 S CA -1.293 56.948 58.200 0.068 0.000 1.012 57 S CB 0.748 64.091 63.200 0.238 0.000 0.926 57 S HN -0.139 nan 8.310 nan 0.000 0.539 58 P HA 0.230 nan 4.420 nan 0.000 0.261 58 P C 1.022 178.315 177.300 -0.010 0.000 1.183 58 P CA 1.438 64.532 63.100 -0.009 0.000 0.761 58 P CB -0.033 31.674 31.700 0.012 0.000 0.785 59 G N 1.808 110.580 108.800 -0.047 0.000 2.184 59 G HA2 -0.299 3.661 3.960 0.000 0.000 0.264 59 G HA3 -0.299 3.661 3.960 0.000 0.000 0.264 59 G C -0.221 174.615 174.900 -0.106 0.000 0.975 59 G CA -0.201 44.901 45.100 0.004 0.000 0.642 59 G HN 0.570 nan 8.290 nan 0.000 0.536 60 Y N 0.822 120.915 120.300 -0.344 0.000 2.341 60 Y HA 0.668 5.218 4.550 0.000 0.000 0.340 60 Y C -0.292 175.234 175.900 -0.624 0.000 0.997 60 Y CA -1.327 56.595 58.100 -0.297 0.000 1.149 60 Y CB 0.625 39.001 38.460 -0.141 0.000 1.171 60 Y HN 0.161 nan 8.280 nan 0.000 0.494 61 Y N 3.214 123.134 120.300 -0.633 0.000 2.562 61 Y HA 0.343 4.893 4.550 -0.000 0.000 0.345 61 Y C -0.376 175.140 175.900 -0.639 0.000 1.045 61 Y CA -1.327 56.538 58.100 -0.392 0.000 1.028 61 Y CB 1.547 39.858 38.460 -0.248 0.000 1.297 61 Y HN 0.506 nan 8.280 nan 0.000 0.463 62 D N 0.081 120.288 120.400 -0.320 0.000 2.332 62 D HA 0.419 5.059 4.640 0.000 0.000 0.252 62 D C 0.871 176.818 176.300 -0.588 0.000 1.050 62 D CA 0.781 54.456 54.000 -0.542 0.000 0.970 62 D CB 1.708 41.972 40.800 -0.893 0.000 1.141 62 D HN 0.878 nan 8.370 nan 0.000 0.485 63 G N 0.661 109.257 108.800 -0.340 0.000 2.159 63 G HA2 -0.341 3.619 3.960 0.000 0.000 0.256 63 G HA3 -0.341 3.619 3.960 0.000 0.000 0.256 63 G C 1.100 176.031 174.900 0.052 0.000 0.977 63 G CA 0.361 45.483 45.100 0.036 0.000 0.652 63 G HN 0.493 nan 8.290 nan 0.000 0.531 64 R N -1.216 119.206 120.500 -0.131 0.000 2.093 64 R HA 0.143 4.483 4.340 0.000 0.000 0.224 64 R C 0.546 176.695 176.300 -0.253 0.000 1.101 64 R CA 0.692 56.633 56.100 -0.265 0.000 0.979 64 R CB -0.000 30.047 30.300 -0.422 0.000 0.877 64 R HN 0.420 nan 8.270 nan 0.000 0.441 65 Y N -0.283 120.013 120.300 -0.005 0.000 2.359 65 Y HA -0.010 4.540 4.550 0.000 0.000 0.330 65 Y C 0.376 176.430 175.900 0.258 0.000 1.143 65 Y CA -0.435 57.690 58.100 0.042 0.000 1.318 65 Y CB 0.356 38.827 38.460 0.019 0.000 1.234 65 Y HN -0.041 nan 8.280 nan 0.000 0.522 66 W N 0.450 121.802 121.300 0.087 0.000 2.758 66 W HA 0.469 5.129 4.660 0.000 0.000 0.355 66 W C -0.372 176.084 176.519 -0.106 0.000 1.223 66 W CA -1.437 55.886 57.345 -0.036 0.000 1.182 66 W CB 0.548 29.981 29.460 -0.045 0.000 1.464 66 W HN 0.175 nan 8.180 nan 0.000 0.630 67 T N 2.312 116.793 114.554 -0.121 0.000 2.845 67 T HA 0.300 4.650 4.350 0.000 0.000 0.288 67 T C 0.083 174.708 174.700 -0.124 0.000 0.980 67 T CA -0.544 61.367 62.100 -0.315 0.000 1.071 67 T CB 0.556 68.915 68.868 -0.848 0.000 0.941 67 T HN 0.238 nan 8.240 nan 0.000 0.487 68 M N 4.249 123.876 119.600 0.045 0.000 2.219 68 M HA 0.183 4.663 4.480 0.000 0.000 0.353 68 M C -0.472 176.064 176.300 0.393 0.000 1.304 68 M CA -0.388 55.031 55.300 0.199 0.000 1.115 68 M CB 0.483 33.152 32.600 0.114 0.000 1.664 68 M HN 0.699 nan 8.290 nan 0.000 0.459 69 W N 8.852 130.351 121.300 0.332 0.000 2.387 69 W HA 0.229 4.889 4.660 -0.000 0.000 0.310 69 W C -0.248 176.365 176.519 0.156 0.000 1.181 69 W CA -0.260 57.266 57.345 0.301 0.000 1.333 69 W CB 0.486 30.065 29.460 0.198 0.000 1.286 69 W HN 0.900 nan 8.180 nan 0.000 0.455 70 K N 1.904 122.064 120.400 -0.401 0.000 1.791 70 K HA -0.304 4.016 4.320 0.000 0.000 0.140 70 K C -0.388 176.175 176.600 -0.062 0.000 1.312 70 K CA 1.335 57.441 56.287 -0.303 0.000 0.382 70 K CB -1.373 30.895 32.500 -0.387 0.000 0.635 70 K HN 0.541 nan 8.250 nan 0.000 0.838 71 L N 0.847 122.064 121.223 -0.011 0.000 2.303 71 L HA 0.499 4.839 4.340 0.000 0.000 0.256 71 L C -2.395 174.472 176.870 -0.006 0.000 1.034 71 L CA -2.298 52.564 54.840 0.037 0.000 0.832 71 L CB 1.825 43.936 42.059 0.087 0.000 1.403 71 L HN 0.352 nan 8.230 nan 0.000 0.419 72 P HA 0.117 nan 4.420 nan 0.000 0.268 72 P C -0.630 176.413 177.300 -0.428 0.000 1.208 72 P CA 0.142 63.061 63.100 -0.301 0.000 0.777 72 P CB 0.354 31.738 31.700 -0.526 0.000 0.875 73 M N 1.955 121.369 119.600 -0.310 0.000 3.690 73 M HA 0.203 4.683 4.480 0.000 0.000 0.209 73 M C -0.476 175.744 176.300 -0.133 0.000 1.403 73 M CA -0.232 54.977 55.300 -0.151 0.000 1.621 73 M CB -0.864 31.704 32.600 -0.054 0.000 1.056 73 M HN 0.181 nan 8.290 nan 0.000 0.593 74 F N 1.070 121.043 119.950 0.038 0.000 2.608 74 F HA 0.216 4.743 4.527 -0.000 0.000 0.380 74 F C 1.637 177.447 175.800 0.016 0.000 1.083 74 F CA 1.267 59.282 58.000 0.026 0.000 1.266 74 F CB -0.042 38.992 39.000 0.055 0.000 1.076 74 F HN 0.764 nan 8.300 nan 0.000 0.574 75 G N 1.157 110.072 108.800 0.192 0.000 2.184 75 G HA2 -0.340 3.620 3.960 0.000 0.000 0.264 75 G HA3 -0.340 3.620 3.960 0.000 0.000 0.264 75 G C 0.359 175.295 174.900 0.059 0.000 0.975 75 G CA -0.180 44.983 45.100 0.106 0.000 0.642 75 G HN 0.958 nan 8.290 nan 0.000 0.536 76 C N 2.006 121.331 119.300 0.042 0.000 2.634 76 C HA 0.580 5.040 4.460 0.000 0.000 0.418 76 C C 1.987 176.982 174.990 0.008 0.000 1.373 76 C CA 1.508 60.539 59.018 0.021 0.000 1.756 76 C CB 0.009 27.752 27.740 0.005 0.000 2.589 76 C HN 0.999 nan 8.230 nan 0.000 0.602 77 T N -0.117 114.443 114.554 0.009 0.000 3.058 77 T HA 0.213 4.563 4.350 0.000 0.000 0.278 77 T C -0.497 174.204 174.700 0.001 0.000 0.974 77 T CA -0.035 62.065 62.100 -0.001 0.000 0.893 77 T CB -0.173 68.695 68.868 -0.000 0.000 1.138 77 T HN 0.753 nan 8.240 nan 0.000 0.529 78 D N 0.827 121.232 120.400 0.009 0.000 2.481 78 D HA 0.690 5.330 4.640 0.000 0.000 0.246 78 D C 1.209 177.521 176.300 0.020 0.000 1.109 78 D CA -0.384 53.624 54.000 0.013 0.000 0.845 78 D CB 1.642 42.451 40.800 0.015 0.000 1.160 78 D HN 0.059 nan 8.370 nan 0.000 0.534 79 A N 2.734 125.567 122.820 0.022 0.000 1.972 79 A HA -0.145 4.175 4.320 0.000 0.000 0.219 79 A C 2.011 179.617 177.584 0.037 0.000 1.169 79 A CA 2.103 54.161 52.037 0.036 0.000 0.635 79 A CB -0.952 18.073 19.000 0.042 0.000 0.810 79 A HN 0.704 nan 8.150 nan 0.000 0.446 80 T N -2.368 112.203 114.554 0.028 0.000 2.962 80 T HA -0.190 4.160 4.350 0.000 0.000 0.270 80 T C 1.875 176.590 174.700 0.025 0.000 1.088 80 T CA 1.406 63.521 62.100 0.025 0.000 1.127 80 T CB -0.338 68.540 68.868 0.018 0.000 0.883 80 T HN 0.626 nan 8.240 nan 0.000 0.493 81 Q N 0.734 120.551 119.800 0.027 0.000 2.079 81 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 81 Q C 2.257 178.280 176.000 0.039 0.000 0.974 81 Q CA 1.472 57.294 55.803 0.032 0.000 0.840 81 Q CB -0.277 28.481 28.738 0.033 0.000 0.898 81 Q HN 0.519 nan 8.270 nan 0.000 0.430 82 V N 1.305 121.243 119.914 0.040 0.000 2.343 82 V HA -0.277 3.843 4.120 0.000 0.000 0.247 82 V C 2.417 178.528 176.094 0.029 0.000 1.051 82 V CA 1.454 63.780 62.300 0.043 0.000 1.036 82 V CB -0.566 31.290 31.823 0.054 0.000 0.654 82 V HN 0.418 nan 8.190 nan 0.000 0.451 83 L N 0.014 121.254 121.223 0.029 0.000 2.083 83 L HA -0.199 4.141 4.340 0.000 0.000 0.209 83 L C 2.655 179.516 176.870 -0.015 0.000 1.083 83 L CA 1.710 56.557 54.840 0.013 0.000 0.752 83 L CB -0.575 41.496 42.059 0.020 0.000 0.899 83 L HN 0.339 nan 8.230 nan 0.000 0.433 84 K N 0.471 120.871 120.400 -0.000 0.000 2.057 84 K HA -0.194 4.126 4.320 0.000 0.000 0.207 84 K C 1.924 178.514 176.600 -0.016 0.000 1.049 84 K CA 1.454 57.738 56.287 -0.006 0.000 0.931 84 K CB -0.125 32.385 32.500 0.017 0.000 0.714 84 K HN 0.139 nan 8.250 nan 0.000 0.440 85 E N 0.324 120.531 120.200 0.010 0.000 2.106 85 E HA -0.153 4.197 4.350 0.000 0.000 0.192 85 E C 1.931 178.397 176.600 -0.224 0.000 0.984 85 E CA 0.946 57.358 56.400 0.019 0.000 0.806 85 E CB -0.413 29.371 29.700 0.140 0.000 0.750 85 E HN 0.291 nan 8.360 nan 0.000 0.458 86 L N 1.730 122.840 121.223 -0.188 0.000 2.046 86 L HA -0.149 4.191 4.340 0.000 0.000 0.208 86 L C 1.934 178.611 176.870 -0.322 0.000 1.077 86 L CA 1.781 56.461 54.840 -0.267 0.000 0.747 86 L CB -0.293 41.691 42.059 -0.125 0.000 0.896 86 L HN -0.086 nan 8.230 nan 0.000 0.432 87 E N -0.125 119.945 120.200 -0.216 0.000 2.106 87 E HA -0.176 4.174 4.350 0.000 0.000 0.192 87 E C 2.096 178.542 176.600 -0.258 0.000 0.984 87 E CA 1.003 57.273 56.400 -0.216 0.000 0.806 87 E CB -0.178 29.448 29.700 -0.124 0.000 0.750 87 E HN 0.574 nan 8.360 nan 0.000 0.458 88 E N 0.770 120.838 120.200 -0.221 0.000 2.077 88 E HA -0.127 4.223 4.350 0.000 0.000 0.193 88 E C 2.005 178.329 176.600 -0.460 0.000 0.989 88 E CA 1.046 57.340 56.400 -0.176 0.000 0.800 88 E CB -0.307 29.437 29.700 0.075 0.000 0.746 88 E HN 0.212 nan 8.360 nan 0.000 0.452 89 A N 1.564 123.796 122.820 -0.981 0.000 1.902 89 A HA -0.206 4.114 4.320 0.000 0.000 0.217 89 A C 2.095 179.259 177.584 -0.700 0.000 1.181 89 A CA 1.737 52.928 52.037 -1.409 0.000 0.623 89 A CB -0.357 17.709 19.000 -1.556 0.000 0.818 89 A HN 0.140 nan 8.150 nan 0.000 0.443 90 K N -0.516 119.510 120.400 -0.622 0.000 2.097 90 K HA -0.139 4.181 4.320 0.000 0.000 0.206 90 K C 2.050 178.391 176.600 -0.430 0.000 1.049 90 K CA 1.599 57.486 56.287 -0.667 0.000 0.933 90 K CB -0.104 31.887 32.500 -0.849 0.000 0.717 90 K HN 0.199 nan 8.250 nan 0.000 0.442 91 K N 0.616 120.812 120.400 -0.341 0.000 2.057 91 K HA -0.045 4.275 4.320 0.000 0.000 0.206 91 K C 1.897 178.361 176.600 -0.227 0.000 1.050 91 K CA 1.401 57.550 56.287 -0.231 0.000 0.935 91 K CB -0.310 32.088 32.500 -0.170 0.000 0.715 91 K HN 0.173 nan 8.250 nan 0.000 0.439 92 A N -0.899 121.764 122.820 -0.262 0.000 1.929 92 A HA -0.059 4.261 4.320 0.000 0.000 0.216 92 A C 0.293 177.490 177.584 -0.646 0.000 1.176 92 A CA 1.081 52.892 52.037 -0.376 0.000 0.628 92 A CB -0.180 18.693 19.000 -0.211 0.000 0.816 92 A HN 0.292 nan 8.150 nan 0.000 0.444 93 Y N -0.744 119.439 120.300 -0.195 0.000 2.511 93 Y HA 0.280 4.830 4.550 0.000 0.000 0.356 93 Y C -1.881 173.948 175.900 -0.118 0.000 1.002 93 Y CA -2.126 55.898 58.100 -0.128 0.000 1.127 93 Y CB 1.029 39.400 38.460 -0.149 0.000 1.137 93 Y HN 0.226 nan 8.280 nan 0.000 0.652 94 P HA -0.135 nan 4.420 nan 0.000 0.225 94 P C 0.369 177.758 177.300 0.147 0.000 1.148 94 P CA 1.398 64.512 63.100 0.024 0.000 0.779 94 P CB 0.391 32.078 31.700 -0.021 0.000 0.780 95 D N -0.850 119.605 120.400 0.091 0.000 2.358 95 D HA 0.268 4.908 4.640 0.000 0.000 0.224 95 D C 0.404 176.684 176.300 -0.033 0.000 1.123 95 D CA -0.513 53.498 54.000 0.018 0.000 0.833 95 D CB -0.114 40.699 40.800 0.022 0.000 0.946 95 D HN 0.048 nan 8.370 nan 0.000 0.505 96 A N -0.100 122.749 122.820 0.048 0.000 2.356 96 A HA 0.624 4.944 4.320 0.000 0.000 0.323 96 A C -0.751 176.778 177.584 -0.092 0.000 1.119 96 A CA -0.786 51.241 52.037 -0.017 0.000 0.790 96 A CB 0.909 20.004 19.000 0.158 0.000 1.273 96 A HN 0.044 nan 8.150 nan 0.000 0.452 97 F N 0.533 120.413 119.950 -0.116 0.000 2.389 97 F HA 0.477 5.004 4.527 0.000 0.000 0.337 97 F C 0.349 176.181 175.800 0.053 0.000 1.112 97 F CA 0.129 58.067 58.000 -0.103 0.000 1.192 97 F CB 1.389 40.233 39.000 -0.261 0.000 1.185 97 F HN 0.206 nan 8.300 nan 0.000 0.552 98 V N 3.263 123.423 119.914 0.410 0.000 2.577 98 V HA 0.552 4.672 4.120 0.000 0.000 0.303 98 V C -0.478 175.833 176.094 0.361 0.000 1.042 98 V CA -1.023 61.502 62.300 0.375 0.000 0.872 98 V CB 1.854 33.780 31.823 0.172 0.000 0.998 98 V HN 0.789 nan 8.190 nan 0.000 0.423 99 R N 4.346 125.066 120.500 0.366 0.000 2.803 99 R HA 0.855 5.195 4.340 0.000 0.000 0.276 99 R C -1.509 174.740 176.300 -0.085 0.000 0.978 99 R CA -0.855 55.298 56.100 0.088 0.000 0.939 99 R CB 2.263 32.556 30.300 -0.012 0.000 1.179 99 R HN 0.546 nan 8.270 nan 0.000 0.472 100 I N 3.001 123.327 120.570 -0.407 0.000 2.404 100 I HA 0.361 4.531 4.170 0.000 0.000 0.293 100 I C -0.350 175.508 176.117 -0.432 0.000 0.992 100 I CA -1.225 59.814 61.300 -0.436 0.000 1.149 100 I CB 1.813 39.418 38.000 -0.658 0.000 1.315 100 I HN 0.657 nan 8.210 nan 0.000 0.446 101 I N 2.966 123.443 120.570 -0.154 0.000 2.957 101 I HA 0.992 5.162 4.170 0.000 0.000 0.310 101 I C -0.209 175.924 176.117 0.027 0.000 1.063 101 I CA -0.614 60.656 61.300 -0.050 0.000 1.033 101 I CB 2.072 40.077 38.000 0.008 0.000 1.230 101 I HN 0.482 nan 8.210 nan 0.000 0.447 102 G N 2.663 111.500 108.800 0.061 0.000 2.732 102 G HA2 0.690 4.650 3.960 0.000 0.000 0.295 102 G HA3 0.690 4.650 3.960 0.000 0.000 0.295 102 G C -1.486 173.397 174.900 -0.028 0.000 1.456 102 G CA -0.618 44.502 45.100 0.033 0.000 1.050 102 G HN 0.817 nan 8.290 nan 0.000 0.525 103 F N 0.452 120.372 119.950 -0.050 0.000 2.593 103 F HA 0.811 5.337 4.527 -0.000 0.000 0.320 103 F C -1.094 174.646 175.800 -0.100 0.000 1.060 103 F CA -1.899 56.008 58.000 -0.155 0.000 0.940 103 F CB 2.329 41.281 39.000 -0.080 0.000 1.268 103 F HN 0.338 nan 8.300 nan 0.000 0.475 104 D N 1.600 122.044 120.400 0.073 0.000 2.349 104 D HA 0.167 4.807 4.640 0.000 0.000 0.232 104 D C 0.431 176.886 176.300 0.258 0.000 1.071 104 D CA -0.566 53.509 54.000 0.126 0.000 0.832 104 D CB 0.794 41.552 40.800 -0.070 0.000 1.086 104 D HN 0.687 nan 8.370 nan 0.000 0.504 105 N N 3.206 122.109 118.700 0.338 0.000 2.494 105 N HA -0.129 4.611 4.740 0.000 0.000 0.182 105 N C 1.545 177.143 175.510 0.148 0.000 1.076 105 N CA 1.150 54.365 53.050 0.275 0.000 0.908 105 N CB -0.251 38.428 38.487 0.321 0.000 0.967 105 N HN 0.340 nan 8.380 nan 0.000 0.449 106 V N -0.937 119.055 119.914 0.131 0.000 2.379 106 V HA 0.098 4.218 4.120 0.000 0.000 0.243 106 V C 2.272 178.404 176.094 0.062 0.000 1.035 106 V CA 0.771 63.123 62.300 0.088 0.000 1.035 106 V CB -0.693 31.184 31.823 0.089 0.000 0.673 106 V HN 0.041 nan 8.190 nan 0.000 0.457 107 R N 0.099 120.634 120.500 0.058 0.000 2.240 107 R HA 0.120 4.460 4.340 0.000 0.000 0.203 107 R C 0.929 177.237 176.300 0.014 0.000 1.011 107 R CA 0.602 56.719 56.100 0.028 0.000 1.007 107 R CB -0.248 30.060 30.300 0.013 0.000 0.911 107 R HN 0.735 nan 8.270 nan 0.000 0.468 108 Q N 0.796 120.614 119.800 0.031 0.000 2.453 108 Q HA -0.174 4.166 4.340 0.000 0.000 0.350 108 Q C -1.667 174.316 176.000 -0.028 0.000 1.447 108 Q CA 0.294 56.101 55.803 0.007 0.000 0.968 108 Q CB -0.714 28.019 28.738 -0.009 0.000 1.175 108 Q HN 0.151 nan 8.270 nan 0.000 0.354 109 V N 1.662 121.559 119.914 -0.029 0.000 3.147 109 V HA 0.324 4.444 4.120 0.000 0.000 0.299 109 V C -1.051 175.001 176.094 -0.071 0.000 1.302 109 V CA -0.695 61.567 62.300 -0.062 0.000 1.015 109 V CB 2.372 34.151 31.823 -0.073 0.000 1.086 109 V HN 0.485 nan 8.190 nan 0.000 0.437 110 Q N 3.859 123.616 119.800 -0.071 0.000 2.297 110 Q HA 0.380 4.720 4.340 0.000 0.000 0.267 110 Q C 0.332 176.216 176.000 -0.194 0.000 1.006 110 Q CA 0.006 55.767 55.803 -0.071 0.000 0.896 110 Q CB 1.336 30.050 28.738 -0.040 0.000 1.186 110 Q HN 0.673 nan 8.270 nan 0.000 0.392 111 L N 3.297 124.288 121.223 -0.388 0.000 2.640 111 L HA 0.394 4.734 4.340 0.000 0.000 0.230 111 L C 0.320 177.023 176.870 -0.277 0.000 1.123 111 L CA 0.157 54.656 54.840 -0.569 0.000 0.900 111 L CB 0.494 41.641 42.059 -1.520 0.000 1.146 111 L HN 0.590 nan 8.230 nan 0.000 0.484 112 I N -1.492 119.025 120.570 -0.088 0.000 2.828 112 I HA 0.366 4.536 4.170 0.000 0.000 0.295 112 I C -1.592 174.608 176.117 0.139 0.000 1.459 112 I CA -0.204 61.191 61.300 0.159 0.000 1.015 112 I CB 2.385 40.634 38.000 0.416 0.000 1.345 112 I HN -0.201 nan 8.210 nan 0.000 0.449 113 S N 6.482 122.303 115.700 0.203 0.000 2.584 113 S HA 0.705 5.175 4.470 0.000 0.000 0.282 113 S C -1.600 173.104 174.600 0.172 0.000 1.138 113 S CA -0.491 57.746 58.200 0.062 0.000 0.987 113 S CB 0.679 63.859 63.200 -0.033 0.000 1.137 113 S HN 0.626 nan 8.310 nan 0.000 0.457 114 F N 2.429 122.408 119.950 0.049 0.000 2.631 114 F HA 0.737 5.264 4.527 0.000 0.000 0.308 114 F C -0.929 174.913 175.800 0.069 0.000 1.097 114 F CA -1.456 56.583 58.000 0.064 0.000 0.952 114 F CB 0.506 39.555 39.000 0.081 0.000 1.307 114 F HN 0.395 nan 8.300 nan 0.000 0.450 115 I N 2.603 123.299 120.570 0.210 0.000 2.556 115 I HA 0.493 4.663 4.170 0.000 0.000 0.284 115 I C 0.643 176.880 176.117 0.200 0.000 1.114 115 I CA 0.365 61.737 61.300 0.121 0.000 1.418 115 I CB 1.204 39.187 38.000 -0.028 0.000 1.394 115 I HN 0.868 nan 8.210 nan 0.000 0.552 116 A N 6.679 129.591 122.820 0.153 0.000 2.259 116 A HA 0.225 4.545 4.320 0.000 0.000 0.213 116 A C -0.165 177.548 177.584 0.214 0.000 1.209 116 A CA 0.160 52.317 52.037 0.200 0.000 0.910 116 A CB 0.019 19.095 19.000 0.126 0.000 0.946 116 A HN 0.702 nan 8.150 nan 0.000 0.497 117 Y N -0.101 120.215 120.300 0.027 0.000 2.436 117 Y HA 0.527 5.077 4.550 -0.000 0.000 0.327 117 Y C -1.529 174.348 175.900 -0.039 0.000 1.138 117 Y CA -1.008 57.079 58.100 -0.021 0.000 1.042 117 Y CB 1.105 39.533 38.460 -0.052 0.000 1.302 117 Y HN -0.011 nan 8.280 nan 0.000 0.439 118 K N 7.666 127.562 120.400 -0.840 0.000 2.324 118 K HA 0.494 4.814 4.320 0.000 0.000 0.253 118 K C -2.834 173.047 176.600 -1.199 0.000 0.932 118 K CA -2.064 53.758 56.287 -0.776 0.000 0.799 118 K CB 2.100 34.380 32.500 -0.368 0.000 1.154 118 K HN 0.367 nan 8.250 nan 0.000 0.425 119 P HA 0.144 nan 4.420 nan 0.000 0.272 119 P C -2.647 174.417 177.300 -0.394 0.000 1.230 119 P CA -1.417 61.296 63.100 -0.644 0.000 0.788 119 P CB -0.087 31.318 31.700 -0.492 0.000 0.949 120 P HA 0.129 nan 4.420 nan 0.000 0.276 120 P C 0.774 178.019 177.300 -0.092 0.000 1.230 120 P CA 0.844 63.867 63.100 -0.130 0.000 0.776 120 P CB 0.099 31.759 31.700 -0.066 0.000 0.888 121 G N 0.712 109.476 108.800 -0.061 0.000 2.142 121 G HA2 -0.151 3.809 3.960 0.000 0.000 0.225 121 G HA3 -0.151 3.809 3.960 0.000 0.000 0.225 121 G C -0.091 174.811 174.900 0.003 0.000 1.015 121 G CA -0.236 44.851 45.100 -0.022 0.000 0.716 121 G HN 0.688 nan 8.290 nan 0.000 0.508 122 C N 0.000 119.298 119.300 -0.004 0.000 2.653 122 C HA 0.000 4.460 4.460 0.000 0.000 0.325 122 C CA 0.000 59.090 59.018 0.120 0.000 1.963 122 C CB 0.000 27.778 27.740 0.063 0.000 2.134 122 C HN 0.000 nan 8.230 nan 0.000 0.568