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 3owr_1_A DATA FIRST_RESID 33 DATA SEQUENCE AYEEAEITKV GAYHRFYSGD KDAITGENIV AEKELDRTNN IDSEHGVATA DATA SEQUENCE VFTIPAAGGK FTEAERAKVS LSNLVVYVNV STAARVTPLD GSPKFGVPAD DATA SEQUENCE WTREHKYSVX AADGTKKIWT VKVTLNK 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.597 177.584 0.022 0.000 1.274 33 A CA 0.000 52.048 52.037 0.019 0.000 0.836 33 A CB 0.000 19.009 19.000 0.014 0.000 0.831 34 Y N 0.781 121.094 120.300 0.021 0.000 2.616 34 Y HA 0.245 4.794 4.550 -0.001 0.000 0.296 34 Y C 1.647 177.565 175.900 0.030 0.000 1.154 34 Y CA 2.028 60.142 58.100 0.024 0.000 1.325 34 Y CB -0.624 37.848 38.460 0.020 0.000 1.007 34 Y HN 0.534 nan 8.280 nan 0.000 0.542 35 E N 0.029 120.248 120.200 0.031 0.000 2.489 35 E HA 0.105 4.455 4.350 -0.001 0.000 0.193 35 E C -0.140 176.490 176.600 0.049 0.000 1.057 35 E CA 0.120 56.542 56.400 0.037 0.000 0.866 35 E CB 0.122 29.840 29.700 0.030 0.000 0.916 35 E HN 0.814 nan 8.360 nan 0.000 0.500 36 E N 0.140 120.371 120.200 0.052 0.000 2.227 36 E HA 0.468 4.817 4.350 -0.001 0.000 0.282 36 E C -0.452 176.203 176.600 0.091 0.000 1.015 36 E CA -0.370 56.072 56.400 0.070 0.000 0.823 36 E CB 1.487 31.221 29.700 0.057 0.000 1.081 36 E HN 0.058 nan 8.360 nan 0.000 0.396 37 A N 3.977 126.880 122.820 0.139 0.000 3.129 37 A HA 0.152 4.472 4.320 -0.001 0.000 0.282 37 A C -0.490 177.287 177.584 0.322 0.000 0.948 37 A CA -0.550 51.602 52.037 0.193 0.000 1.027 37 A CB 0.328 19.448 19.000 0.200 0.000 1.123 37 A HN 0.411 nan 8.150 nan 0.000 0.485 38 E N 0.192 120.515 120.200 0.206 0.000 2.214 38 E HA 0.437 4.787 4.350 -0.001 0.000 0.274 38 E C -0.546 175.931 176.600 -0.204 0.000 0.977 38 E CA -0.448 56.079 56.400 0.211 0.000 0.827 38 E CB 1.893 31.694 29.700 0.168 0.000 1.130 38 E HN 0.492 nan 8.360 nan 0.000 0.394 39 I N 1.692 121.779 120.570 -0.805 0.000 2.395 39 I HA 0.014 4.183 4.170 -0.001 0.000 0.289 39 I C 1.484 177.315 176.117 -0.478 0.000 1.023 39 I CA 0.172 60.975 61.300 -0.829 0.000 1.350 39 I CB 0.894 38.124 38.000 -1.283 0.000 1.409 39 I HN 0.578 nan 8.210 nan 0.000 0.507 40 T N 1.759 116.128 114.554 -0.309 0.000 2.985 40 T HA 0.215 4.565 4.350 -0.001 0.000 0.254 40 T C 0.323 174.914 174.700 -0.182 0.000 1.021 40 T CA -0.164 61.824 62.100 -0.188 0.000 0.957 40 T CB 0.385 69.182 68.868 -0.119 0.000 1.047 40 T HN 0.572 nan 8.240 nan 0.000 0.511 41 K N 0.548 120.802 120.400 -0.244 0.000 2.557 41 K HA 0.559 4.878 4.320 -0.001 0.000 0.261 41 K C -2.367 174.022 176.600 -0.352 0.000 0.932 41 K CA -0.714 55.429 56.287 -0.240 0.000 0.829 41 K CB 2.708 35.100 32.500 -0.181 0.000 1.358 41 K HN -0.012 nan 8.250 nan 0.000 0.430 42 V N 2.436 122.147 119.914 -0.337 0.000 2.443 42 V HA 0.648 4.768 4.120 -0.001 0.000 0.293 42 V C 0.199 176.099 176.094 -0.323 0.000 1.021 42 V CA -0.479 61.585 62.300 -0.392 0.000 0.848 42 V CB 1.297 32.951 31.823 -0.282 0.000 0.998 42 V HN 0.894 nan 8.190 nan 0.000 0.424 43 G N 2.834 111.199 108.800 -0.725 0.000 2.714 43 G HA2 0.948 4.907 3.960 -0.001 0.000 0.292 43 G HA3 0.948 4.907 3.960 -0.001 0.000 0.292 43 G C -1.075 173.400 174.900 -0.709 0.000 1.308 43 G CA -0.329 44.336 45.100 -0.724 0.000 0.964 43 G HN 1.167 nan 8.290 nan 0.000 0.484 44 A N -0.790 121.706 122.820 -0.540 0.000 2.594 44 A HA 0.887 5.207 4.320 -0.001 0.000 0.295 44 A C -1.419 176.086 177.584 -0.131 0.000 1.071 44 A CA -0.689 50.975 52.037 -0.621 0.000 0.685 44 A CB 1.310 19.347 19.000 -1.604 0.000 1.285 44 A HN 1.972 nan 8.150 nan 0.000 0.405 45 Y N -1.265 118.961 120.300 -0.123 0.000 2.656 45 Y HA 0.802 5.352 4.550 -0.001 0.000 0.334 45 Y C -1.004 174.915 175.900 0.032 0.000 1.179 45 Y CA -1.006 57.061 58.100 -0.055 0.000 1.050 45 Y CB 1.030 39.456 38.460 -0.056 0.000 1.308 45 Y HN 0.933 nan 8.280 nan 0.000 0.456 46 H N 1.078 120.216 119.070 0.114 0.000 2.823 46 H HA 0.640 5.196 4.556 -0.000 0.000 0.332 46 H C -1.395 174.102 175.328 0.283 0.000 0.980 46 H CA -0.883 55.237 56.048 0.121 0.000 1.286 46 H CB 1.193 31.009 29.762 0.090 0.000 1.541 46 H HN 0.787 nan 8.280 nan 0.000 0.521 47 R N 4.014 124.458 120.500 -0.093 0.000 2.474 47 R HA 0.530 4.870 4.340 -0.001 0.000 0.295 47 R C -1.197 174.930 176.300 -0.288 0.000 0.980 47 R CA -0.798 55.208 56.100 -0.157 0.000 0.934 47 R CB 1.274 31.518 30.300 -0.095 0.000 1.101 47 R HN 0.560 nan 8.270 nan 0.000 0.469 48 F N -1.080 118.639 119.950 -0.386 0.000 2.703 48 F HA 0.338 4.865 4.527 -0.001 0.000 0.308 48 F C -1.703 173.966 175.800 -0.219 0.000 1.126 48 F CA -1.583 56.227 58.000 -0.316 0.000 0.959 48 F CB 0.454 39.354 39.000 -0.167 0.000 1.297 48 F HN 0.260 nan 8.300 nan 0.000 0.441 49 Y N 1.837 122.173 120.300 0.060 0.000 2.465 49 Y HA 0.284 4.834 4.550 0.000 0.000 0.331 49 Y C 1.776 177.703 175.900 0.045 0.000 1.102 49 Y CA 0.627 58.718 58.100 -0.015 0.000 1.358 49 Y CB 1.238 39.724 38.460 0.044 0.000 1.213 49 Y HN 0.802 nan 8.280 nan 0.000 0.525 50 S N 1.166 116.907 115.700 0.069 0.000 2.489 50 S HA 0.094 4.564 4.470 -0.001 0.000 0.228 50 S C 1.784 176.484 174.600 0.166 0.000 0.995 50 S CA 0.497 58.755 58.200 0.096 0.000 0.934 50 S CB -0.326 62.864 63.200 -0.017 0.000 0.771 50 S HN 1.240 nan 8.310 nan 0.000 0.522 51 G N 0.859 109.747 108.800 0.147 0.000 2.213 51 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.236 51 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.236 51 G C -0.313 174.618 174.900 0.052 0.000 0.991 51 G CA 0.147 45.303 45.100 0.093 0.000 0.629 51 G HN 0.567 nan 8.290 nan 0.000 0.517 52 D N 0.764 121.194 120.400 0.049 0.000 2.312 52 D HA 0.542 5.182 4.640 -0.001 0.000 0.248 52 D C 0.365 176.675 176.300 0.016 0.000 1.086 52 D CA 0.165 54.181 54.000 0.027 0.000 0.948 52 D CB 1.076 41.889 40.800 0.021 0.000 1.162 52 D HN 0.302 nan 8.370 nan 0.000 0.446 53 K N 0.518 120.922 120.400 0.005 0.000 2.259 53 K HA 0.227 4.547 4.320 -0.001 0.000 0.249 53 K C -0.812 175.787 176.600 -0.001 0.000 0.942 53 K CA -0.813 55.473 56.287 -0.001 0.000 0.816 53 K CB 1.923 34.416 32.500 -0.011 0.000 1.155 53 K HN 0.275 nan 8.250 nan 0.000 0.428 54 D N 0.967 121.365 120.400 -0.002 0.000 2.455 54 D HA 0.018 4.658 4.640 -0.001 0.000 0.241 54 D C 0.852 177.149 176.300 -0.006 0.000 1.138 54 D CA 0.288 54.285 54.000 -0.005 0.000 0.877 54 D CB 1.099 41.895 40.800 -0.006 0.000 1.187 54 D HN 0.574 nan 8.370 nan 0.000 0.451 55 A N 3.626 126.442 122.820 -0.006 0.000 2.015 55 A HA -0.081 4.239 4.320 -0.001 0.000 0.219 55 A C 1.930 179.510 177.584 -0.006 0.000 1.163 55 A CA 0.987 53.021 52.037 -0.005 0.000 0.646 55 A CB -0.408 18.588 19.000 -0.005 0.000 0.806 55 A HN 0.729 nan 8.150 nan 0.000 0.448 56 I N -1.214 119.352 120.570 -0.007 0.000 2.729 56 I HA -0.069 4.100 4.170 -0.001 0.000 0.256 56 I C 2.545 178.657 176.117 -0.007 0.000 1.115 56 I CA 1.574 62.870 61.300 -0.007 0.000 1.446 56 I CB -0.178 37.818 38.000 -0.008 0.000 1.176 56 I HN 0.440 nan 8.210 nan 0.000 0.446 57 T N -2.488 112.062 114.554 -0.007 0.000 3.037 57 T HA 0.268 4.618 4.350 -0.001 0.000 0.251 57 T C 1.623 176.319 174.700 -0.007 0.000 1.079 57 T CA 0.627 62.722 62.100 -0.007 0.000 1.067 57 T CB 0.698 69.562 68.868 -0.007 0.000 0.948 57 T HN 0.491 nan 8.240 nan 0.000 0.496 58 G N 1.378 110.173 108.800 -0.008 0.000 2.179 58 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.260 58 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.260 58 G C -0.080 174.813 174.900 -0.012 0.000 0.977 58 G CA 0.317 45.411 45.100 -0.010 0.000 0.641 58 G HN 0.905 nan 8.290 nan 0.000 0.533 59 E N 1.253 121.450 120.200 -0.006 0.000 2.384 59 E HA 0.341 4.691 4.350 -0.001 0.000 0.266 59 E C 0.623 177.229 176.600 0.008 0.000 1.012 59 E CA -0.231 56.169 56.400 0.001 0.000 0.901 59 E CB -0.039 29.666 29.700 0.008 0.000 0.967 59 E HN 0.505 nan 8.360 nan 0.000 0.435 60 N N 3.835 122.540 118.700 0.007 0.000 2.411 60 N HA 0.066 4.806 4.740 -0.001 0.000 0.261 60 N C -0.470 175.121 175.510 0.135 0.000 1.248 60 N CA 0.091 53.155 53.050 0.024 0.000 0.885 60 N CB 0.269 38.675 38.487 -0.135 0.000 1.062 60 N HN 0.450 nan 8.380 nan 0.000 0.471 61 I N 2.250 122.882 120.570 0.103 0.000 2.441 61 I HA 0.085 4.255 4.170 -0.001 0.000 0.287 61 I C -0.117 176.016 176.117 0.027 0.000 1.049 61 I CA -0.644 60.683 61.300 0.046 0.000 1.381 61 I CB 0.861 38.860 38.000 -0.003 0.000 1.409 61 I HN 0.195 nan 8.210 nan 0.000 0.523 62 V N 6.644 126.501 119.914 -0.095 0.000 2.350 62 V HA 0.485 4.605 4.120 -0.001 0.000 0.276 62 V C 0.535 176.412 176.094 -0.361 0.000 1.028 62 V CA -0.596 61.530 62.300 -0.290 0.000 0.860 62 V CB 1.153 32.789 31.823 -0.311 0.000 0.990 62 V HN 0.842 nan 8.190 nan 0.000 0.453 63 A N 4.305 126.752 122.820 -0.621 0.000 2.327 63 A HA 0.668 4.987 4.320 -0.001 0.000 0.283 63 A C -0.044 177.197 177.584 -0.573 0.000 1.127 63 A CA -0.408 51.252 52.037 -0.628 0.000 0.810 63 A CB 0.592 19.093 19.000 -0.832 0.000 1.066 63 A HN 0.873 nan 8.150 nan 0.000 0.492 64 E N 1.025 121.062 120.200 -0.272 0.000 2.191 64 E HA 0.468 4.818 4.350 -0.001 0.000 0.263 64 E C -1.121 175.442 176.600 -0.063 0.000 0.881 64 E CA -0.706 55.607 56.400 -0.144 0.000 0.757 64 E CB 0.971 30.554 29.700 -0.195 0.000 1.147 64 E HN 0.395 nan 8.360 nan 0.000 0.414 65 K N 3.534 123.942 120.400 0.013 0.000 2.367 65 K HA 0.229 4.549 4.320 -0.001 0.000 0.263 65 K C -1.070 175.501 176.600 -0.049 0.000 1.000 65 K CA -0.657 55.563 56.287 -0.111 0.000 0.891 65 K CB 1.294 33.525 32.500 -0.447 0.000 1.117 65 K HN 0.426 nan 8.250 nan 0.000 0.443 66 E N 4.059 124.234 120.200 -0.042 0.000 2.338 66 E HA 0.176 4.526 4.350 -0.001 0.000 0.272 66 E C -0.677 175.912 176.600 -0.019 0.000 1.029 66 E CA -0.174 56.238 56.400 0.020 0.000 0.872 66 E CB 0.443 30.150 29.700 0.012 0.000 1.015 66 E HN 0.578 nan 8.360 nan 0.000 0.417 67 L N 3.650 124.860 121.223 -0.021 0.000 2.395 67 L HA 0.268 4.608 4.340 -0.001 0.000 0.269 67 L C 0.280 177.179 176.870 0.048 0.000 1.133 67 L CA -0.837 53.985 54.840 -0.031 0.000 0.812 67 L CB 0.693 42.676 42.059 -0.127 0.000 1.125 67 L HN 0.545 nan 8.230 nan 0.000 0.452 68 D N 2.145 122.591 120.400 0.077 0.000 2.382 68 D HA 0.293 4.932 4.640 -0.001 0.000 0.240 68 D C 0.018 176.423 176.300 0.175 0.000 1.146 68 D CA 0.137 54.194 54.000 0.095 0.000 0.897 68 D CB 0.907 41.748 40.800 0.068 0.000 1.197 68 D HN 0.476 nan 8.370 nan 0.000 0.432 69 R N -1.601 118.975 120.500 0.127 0.000 2.680 69 R HA 0.636 4.976 4.340 -0.001 0.000 0.269 69 R C -1.176 175.119 176.300 -0.009 0.000 1.026 69 R CA -0.898 55.269 56.100 0.111 0.000 0.889 69 R CB 1.335 31.758 30.300 0.205 0.000 1.241 69 R HN 0.400 nan 8.270 nan 0.000 0.463 70 T N -0.826 113.672 114.554 -0.094 0.000 2.907 70 T HA 0.514 4.864 4.350 -0.001 0.000 0.292 70 T C -0.593 174.011 174.700 -0.160 0.000 1.043 70 T CA -0.932 61.109 62.100 -0.098 0.000 1.003 70 T CB 1.615 70.436 68.868 -0.078 0.000 1.084 70 T HN 0.723 nan 8.240 nan 0.000 0.483 71 N N 1.302 119.929 118.700 -0.121 0.000 2.292 71 N HA 0.510 5.250 4.740 -0.001 0.000 0.303 71 N C -1.407 174.054 175.510 -0.081 0.000 1.140 71 N CA -0.956 52.014 53.050 -0.132 0.000 0.788 71 N CB 1.476 39.889 38.487 -0.123 0.000 1.361 71 N HN 0.680 nan 8.380 nan 0.000 0.489 72 N N 2.273 120.935 118.700 -0.063 0.000 2.573 72 N HA 0.329 5.068 4.740 -0.001 0.000 0.262 72 N C -1.728 173.798 175.510 0.026 0.000 1.029 72 N CA -0.357 52.685 53.050 -0.014 0.000 0.882 72 N CB 0.463 38.946 38.487 -0.006 0.000 1.204 72 N HN 0.468 nan 8.380 nan 0.000 0.519 73 I N 1.822 122.415 120.570 0.040 0.000 2.297 73 I HA 0.190 4.360 4.170 -0.001 0.000 0.291 73 I C -0.148 176.072 176.117 0.171 0.000 1.033 73 I CA -0.534 60.832 61.300 0.110 0.000 1.253 73 I CB 0.949 38.968 38.000 0.032 0.000 1.396 73 I HN 0.375 nan 8.210 nan 0.000 0.476 74 D N 4.487 125.027 120.400 0.235 0.000 2.479 74 D HA 0.122 4.762 4.640 -0.001 0.000 0.247 74 D C 0.970 177.340 176.300 0.117 0.000 1.119 74 D CA 0.007 54.101 54.000 0.157 0.000 0.922 74 D CB 1.225 42.126 40.800 0.168 0.000 1.014 74 D HN 0.387 nan 8.370 nan 0.000 0.510 75 S N 2.890 118.660 115.700 0.117 0.000 2.368 75 S HA -0.208 4.261 4.470 -0.001 0.000 0.225 75 S C 1.611 176.078 174.600 -0.222 0.000 1.030 75 S CA 1.664 59.861 58.200 -0.006 0.000 0.999 75 S CB -0.092 63.192 63.200 0.140 0.000 0.844 75 S HN 0.679 nan 8.310 nan 0.000 0.459 76 E N -0.846 119.220 120.200 -0.224 0.000 2.338 76 E HA -0.159 4.190 4.350 -0.001 0.000 0.197 76 E C 0.934 177.302 176.600 -0.386 0.000 1.007 76 E CA 1.292 57.497 56.400 -0.326 0.000 0.849 76 E CB -0.423 29.052 29.700 -0.374 0.000 0.774 76 E HN 0.790 nan 8.360 nan 0.000 0.506 77 H N -0.669 118.338 119.070 -0.103 0.000 2.755 77 H HA 0.301 4.857 4.556 -0.001 0.000 0.273 77 H C 0.780 176.016 175.328 -0.154 0.000 1.055 77 H CA -0.121 55.869 56.048 -0.096 0.000 1.191 77 H CB 1.390 31.128 29.762 -0.040 0.000 1.536 77 H HN 0.323 nan 8.280 nan 0.000 0.529 78 G N 1.308 109.959 108.800 -0.249 0.000 2.249 78 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.273 78 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.273 78 G C -0.292 174.513 174.900 -0.158 0.000 1.036 78 G CA 0.517 45.316 45.100 -0.501 0.000 0.824 78 G HN 0.245 nan 8.290 nan 0.000 0.504 79 V N -0.376 119.587 119.914 0.082 0.000 2.588 79 V HA 0.857 4.976 4.120 -0.001 0.000 0.304 79 V C 0.264 176.622 176.094 0.439 0.000 1.042 79 V CA -0.353 62.117 62.300 0.283 0.000 0.877 79 V CB 1.958 33.885 31.823 0.174 0.000 0.996 79 V HN 1.279 nan 8.190 nan 0.000 0.425 80 A N 3.118 126.193 122.820 0.424 0.000 2.319 80 A HA 0.876 5.195 4.320 -0.001 0.000 0.310 80 A C -0.038 177.611 177.584 0.109 0.000 1.152 80 A CA -0.377 51.793 52.037 0.222 0.000 0.783 80 A CB 1.351 20.395 19.000 0.072 0.000 1.184 80 A HN 0.960 nan 8.150 nan 0.000 0.474 81 T N -0.648 113.924 114.554 0.030 0.000 2.908 81 T HA 0.881 5.230 4.350 -0.001 0.000 0.290 81 T C -0.339 174.268 174.700 -0.155 0.000 1.034 81 T CA -0.165 61.914 62.100 -0.035 0.000 1.010 81 T CB 1.861 70.719 68.868 -0.017 0.000 1.068 81 T HN 1.886 nan 8.240 nan 0.000 0.481 82 A N 1.450 124.104 122.820 -0.278 0.000 2.475 82 A HA 0.763 5.083 4.320 -0.001 0.000 0.301 82 A C -1.096 176.127 177.584 -0.601 0.000 1.059 82 A CA -0.839 50.882 52.037 -0.527 0.000 0.710 82 A CB 1.926 20.403 19.000 -0.872 0.000 1.288 82 A HN 0.932 nan 8.150 nan 0.000 0.408 83 V N 1.968 121.551 119.914 -0.551 0.000 2.409 83 V HA 0.540 4.660 4.120 -0.001 0.000 0.291 83 V C -1.243 174.599 176.094 -0.421 0.000 1.020 83 V CA -0.278 61.780 62.300 -0.403 0.000 0.848 83 V CB 0.836 32.551 31.823 -0.180 0.000 0.990 83 V HN 0.671 nan 8.190 nan 0.000 0.430 84 F N 1.891 121.810 119.950 -0.051 0.000 2.450 84 F HA 0.684 5.211 4.527 -0.000 0.000 0.332 84 F C 0.725 176.512 175.800 -0.022 0.000 1.093 84 F CA -0.655 57.316 58.000 -0.048 0.000 1.003 84 F CB 2.029 40.990 39.000 -0.065 0.000 1.151 84 F HN 0.317 nan 8.300 nan 0.000 0.474 85 T N 4.121 118.792 114.554 0.194 0.000 2.824 85 T HA 0.541 4.891 4.350 -0.001 0.000 0.282 85 T C -0.083 174.680 174.700 0.105 0.000 0.993 85 T CA -0.515 61.654 62.100 0.115 0.000 0.967 85 T CB 0.958 69.871 68.868 0.074 0.000 0.960 85 T HN 0.278 nan 8.240 nan 0.000 0.441 86 I N 5.153 125.781 120.570 0.096 0.000 2.452 86 I HA 0.218 4.388 4.170 -0.001 0.000 0.287 86 I C -1.956 174.238 176.117 0.128 0.000 1.079 86 I CA -2.029 59.337 61.300 0.109 0.000 1.387 86 I CB 0.512 38.589 38.000 0.128 0.000 1.404 86 I HN 0.325 nan 8.210 nan 0.000 0.522 87 P HA 0.077 nan 4.420 nan 0.000 0.271 87 P C -0.411 177.025 177.300 0.226 0.000 1.233 87 P CA -0.387 62.793 63.100 0.134 0.000 0.789 87 P CB 0.513 32.256 31.700 0.072 0.000 0.951 88 A N 1.659 124.573 122.820 0.157 0.000 2.520 88 A HA 0.408 4.727 4.320 -0.001 0.000 0.235 88 A C 0.617 178.320 177.584 0.198 0.000 1.065 88 A CA 0.132 52.248 52.037 0.133 0.000 0.764 88 A CB -0.730 18.319 19.000 0.081 0.000 1.002 88 A HN 0.639 nan 8.150 nan 0.000 0.502 89 A N 1.110 123.974 122.820 0.073 0.000 2.561 89 A HA 0.511 4.831 4.320 -0.001 0.000 0.234 89 A C 0.834 178.479 177.584 0.102 0.000 1.055 89 A CA 0.806 52.844 52.037 0.001 0.000 0.756 89 A CB -0.311 18.608 19.000 -0.136 0.000 0.986 89 A HN 2.510 nan 8.150 nan 0.000 0.505 90 G N -0.309 108.586 108.800 0.158 0.000 2.442 90 G HA2 0.649 4.609 3.960 -0.001 0.000 0.296 90 G HA3 0.649 4.609 3.960 -0.001 0.000 0.296 90 G C 0.295 175.306 174.900 0.185 0.000 1.564 90 G CA 0.522 45.709 45.100 0.145 0.000 0.828 90 G HN 2.436 nan 8.290 nan 0.000 0.571 91 G N 1.115 109.995 108.800 0.133 0.000 2.634 91 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.309 91 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.309 91 G C 1.149 176.156 174.900 0.179 0.000 1.265 91 G CA 0.890 46.073 45.100 0.139 0.000 0.998 91 G HN 1.062 nan 8.290 nan 0.000 0.551 92 K N -0.031 120.513 120.400 0.241 0.000 2.432 92 K HA 0.086 4.405 4.320 -0.001 0.000 0.196 92 K C 1.194 178.091 176.600 0.494 0.000 1.038 92 K CA 0.279 56.762 56.287 0.326 0.000 0.986 92 K CB -0.088 32.592 32.500 0.298 0.000 0.782 92 K HN 0.319 nan 8.250 nan 0.000 0.485 93 F N 3.628 123.744 119.950 0.277 0.000 2.661 93 F HA 0.022 4.549 4.527 -0.001 0.000 0.356 93 F C 0.552 176.344 175.800 -0.012 0.000 1.244 93 F CA -0.792 57.255 58.000 0.078 0.000 1.290 93 F CB -0.632 38.443 39.000 0.126 0.000 1.677 93 F HN -0.107 nan 8.300 nan 0.000 0.649 94 T N -0.679 113.764 114.554 -0.186 0.000 2.766 94 T HA 0.076 4.426 4.350 -0.001 0.000 0.295 94 T C 1.322 175.795 174.700 -0.378 0.000 1.024 94 T CA -0.163 61.821 62.100 -0.192 0.000 1.018 94 T CB 1.002 69.814 68.868 -0.093 0.000 1.002 94 T HN 0.337 nan 8.240 nan 0.000 0.532 95 E N 0.489 120.541 120.200 -0.248 0.000 2.118 95 E HA -0.095 4.254 4.350 -0.001 0.000 0.195 95 E C 2.631 179.078 176.600 -0.253 0.000 0.992 95 E CA 1.208 57.456 56.400 -0.253 0.000 0.804 95 E CB -1.247 28.367 29.700 -0.144 0.000 0.741 95 E HN 0.796 nan 8.360 nan 0.000 0.458 96 A N 0.861 123.568 122.820 -0.189 0.000 1.908 96 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 96 A C 2.244 179.708 177.584 -0.201 0.000 1.181 96 A CA 2.055 54.004 52.037 -0.148 0.000 0.627 96 A CB -0.538 18.412 19.000 -0.083 0.000 0.818 96 A HN 0.370 nan 8.150 nan 0.000 0.445 97 E N -0.154 119.866 120.200 -0.299 0.000 2.072 97 E HA -0.154 4.196 4.350 -0.001 0.000 0.190 97 E C 2.155 178.454 176.600 -0.502 0.000 0.982 97 E CA 1.349 57.520 56.400 -0.381 0.000 0.803 97 E CB -0.286 29.074 29.700 -0.567 0.000 0.755 97 E HN 0.538 nan 8.360 nan 0.000 0.453 98 R N -0.177 119.831 120.500 -0.821 0.000 2.117 98 R HA -0.154 4.185 4.340 -0.001 0.000 0.243 98 R C 2.055 178.162 176.300 -0.322 0.000 1.143 98 R CA 1.512 57.168 56.100 -0.740 0.000 0.968 98 R CB -0.454 29.373 30.300 -0.787 0.000 0.863 98 R HN 0.241 nan 8.270 nan 0.000 0.444 99 A N 0.570 123.236 122.820 -0.257 0.000 2.178 99 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 99 A C 1.643 179.155 177.584 -0.121 0.000 1.157 99 A CA 1.263 53.210 52.037 -0.149 0.000 0.689 99 A CB -0.179 18.752 19.000 -0.115 0.000 0.787 99 A HN 0.355 nan 8.150 nan 0.000 0.465 100 K N -0.560 119.749 120.400 -0.153 0.000 2.400 100 K HA 0.149 4.469 4.320 -0.001 0.000 0.194 100 K C -0.254 176.265 176.600 -0.135 0.000 1.033 100 K CA 0.017 56.244 56.287 -0.101 0.000 1.021 100 K CB 0.293 32.767 32.500 -0.045 0.000 0.808 100 K HN 0.277 nan 8.250 nan 0.000 0.505 101 V N 2.155 121.939 119.914 -0.217 0.000 2.461 101 V HA 0.136 4.256 4.120 -0.001 0.000 0.275 101 V C 0.124 176.177 176.094 -0.067 0.000 1.047 101 V CA -0.311 61.868 62.300 -0.202 0.000 0.955 101 V CB 0.951 32.641 31.823 -0.221 0.000 0.988 101 V HN 0.263 nan 8.190 nan 0.000 0.471 102 S N 4.204 119.895 115.700 -0.014 0.000 2.596 102 S HA 0.457 4.927 4.470 -0.001 0.000 0.270 102 S C 0.008 174.656 174.600 0.079 0.000 1.155 102 S CA -0.677 57.542 58.200 0.030 0.000 0.827 102 S CB 1.588 64.806 63.200 0.029 0.000 1.130 102 S HN 0.382 nan 8.310 nan 0.000 0.467 103 L N 2.250 123.535 121.223 0.103 0.000 2.191 103 L HA 0.139 4.479 4.340 -0.001 0.000 0.212 103 L C 2.245 179.234 176.870 0.197 0.000 1.103 103 L CA 2.032 56.971 54.840 0.166 0.000 0.769 103 L CB -0.945 41.205 42.059 0.151 0.000 0.908 103 L HN 0.828 nan 8.230 nan 0.000 0.438 104 S N 0.451 116.230 115.700 0.133 0.000 2.522 104 S HA 0.006 4.475 4.470 -0.001 0.000 0.227 104 S C 0.808 175.479 174.600 0.118 0.000 0.986 104 S CA 0.845 59.114 58.200 0.115 0.000 0.929 104 S CB -0.502 62.742 63.200 0.073 0.000 0.769 104 S HN 0.763 nan 8.310 nan 0.000 0.529 105 N N 0.352 119.132 118.700 0.133 0.000 2.595 105 N HA 0.170 4.910 4.740 -0.001 0.000 0.291 105 N C -0.910 174.689 175.510 0.148 0.000 1.706 105 N CA -0.373 52.754 53.050 0.127 0.000 0.867 105 N CB -0.613 37.930 38.487 0.094 0.000 1.414 105 N HN 0.141 nan 8.380 nan 0.000 0.492 106 L N 0.429 121.782 121.223 0.218 0.000 2.334 106 L HA 0.582 4.921 4.340 -0.001 0.000 0.277 106 L C -0.591 176.361 176.870 0.137 0.000 1.075 106 L CA -0.699 54.229 54.840 0.147 0.000 0.804 106 L CB 1.651 43.793 42.059 0.139 0.000 1.174 106 L HN 0.016 nan 8.230 nan 0.000 0.438 107 V N 5.797 125.665 119.914 -0.077 0.000 2.350 107 V HA 0.432 4.551 4.120 -0.001 0.000 0.276 107 V C -0.135 175.760 176.094 -0.331 0.000 1.028 107 V CA -0.514 61.675 62.300 -0.185 0.000 0.860 107 V CB 1.351 32.898 31.823 -0.461 0.000 0.990 107 V HN 0.548 nan 8.190 nan 0.000 0.453 108 V N 6.197 126.024 119.914 -0.146 0.000 2.667 108 V HA 0.666 4.786 4.120 -0.001 0.000 0.308 108 V C -0.648 175.519 176.094 0.121 0.000 1.048 108 V CA -0.641 61.519 62.300 -0.233 0.000 0.928 108 V CB 1.817 33.249 31.823 -0.651 0.000 1.004 108 V HN 0.883 nan 8.190 nan 0.000 0.444 109 Y N 2.681 122.870 120.300 -0.185 0.000 2.644 109 Y HA 0.910 5.460 4.550 -0.000 0.000 0.338 109 Y C -0.785 174.768 175.900 -0.578 0.000 1.119 109 Y CA -1.389 56.536 58.100 -0.292 0.000 1.060 109 Y CB 1.695 40.144 38.460 -0.018 0.000 1.294 109 Y HN 0.542 nan 8.280 nan 0.000 0.472 110 V N -0.750 118.769 119.914 -0.659 0.000 3.102 110 V HA 0.654 4.774 4.120 -0.001 0.000 0.312 110 V C -1.292 174.653 176.094 -0.249 0.000 1.135 110 V CA -1.228 60.695 62.300 -0.628 0.000 1.022 110 V CB 1.971 33.276 31.823 -0.863 0.000 1.056 110 V HN 0.986 nan 8.190 nan 0.000 0.436 111 N N 0.035 118.597 118.700 -0.230 0.000 2.430 111 N HA 0.828 5.568 4.740 -0.001 0.000 0.298 111 N C -0.848 174.548 175.510 -0.190 0.000 1.130 111 N CA -0.665 52.304 53.050 -0.135 0.000 0.894 111 N CB 2.405 40.844 38.487 -0.080 0.000 1.209 111 N HN 0.918 nan 8.380 nan 0.000 0.503 112 V N -1.746 118.090 119.914 -0.130 0.000 3.158 112 V HA 0.565 4.685 4.120 -0.001 0.000 0.311 112 V C 0.210 176.264 176.094 -0.067 0.000 1.181 112 V CA -0.949 61.274 62.300 -0.129 0.000 1.054 112 V CB 1.321 33.085 31.823 -0.097 0.000 1.085 112 V HN 0.581 nan 8.190 nan 0.000 0.446 113 S N 0.946 116.623 115.700 -0.038 0.000 2.550 113 S HA 0.121 4.590 4.470 -0.001 0.000 0.285 113 S C 0.492 175.091 174.600 -0.002 0.000 1.326 113 S CA 0.226 58.422 58.200 -0.006 0.000 1.037 113 S CB -0.077 63.138 63.200 0.025 0.000 0.838 113 S HN 0.986 nan 8.310 nan 0.000 0.519 114 T N 2.730 117.284 114.554 0.001 0.000 2.866 114 T HA 0.312 4.662 4.350 -0.001 0.000 0.293 114 T C 1.243 175.950 174.700 0.011 0.000 1.005 114 T CA 0.734 62.836 62.100 0.003 0.000 1.162 114 T CB -0.057 68.812 68.868 0.003 0.000 0.968 114 T HN 1.224 nan 8.240 nan 0.000 0.530 115 A N 1.236 124.063 122.820 0.011 0.000 3.021 115 A HA -0.014 4.306 4.320 -0.001 0.000 0.257 115 A C 0.849 178.450 177.584 0.027 0.000 1.277 115 A CA 0.714 52.761 52.037 0.018 0.000 1.012 115 A CB -2.075 16.936 19.000 0.017 0.000 1.147 115 A HN 1.538 nan 8.150 nan 0.000 0.861 116 A N -0.672 122.165 122.820 0.029 0.000 2.271 116 A HA 0.809 5.129 4.320 -0.001 0.000 0.288 116 A C 0.482 178.093 177.584 0.046 0.000 1.094 116 A CA -0.079 51.983 52.037 0.043 0.000 0.828 116 A CB 0.498 19.526 19.000 0.047 0.000 1.091 116 A HN 0.706 nan 8.150 nan 0.000 0.493 117 R N -0.497 120.043 120.500 0.066 0.000 2.686 117 R HA 0.585 4.925 4.340 -0.001 0.000 0.283 117 R C -1.538 174.831 176.300 0.115 0.000 0.978 117 R CA -0.644 55.504 56.100 0.080 0.000 0.897 117 R CB 2.293 32.639 30.300 0.076 0.000 1.192 117 R HN 0.516 nan 8.270 nan 0.000 0.457 118 V N 1.914 121.915 119.914 0.145 0.000 2.513 118 V HA 0.617 4.736 4.120 -0.001 0.000 0.299 118 V C -1.006 175.240 176.094 0.254 0.000 1.035 118 V CA -0.069 62.365 62.300 0.223 0.000 0.889 118 V CB 2.166 34.140 31.823 0.252 0.000 0.988 118 V HN 0.797 nan 8.190 nan 0.000 0.440 119 T N 8.361 123.077 114.554 0.270 0.000 2.881 119 T HA 0.516 4.866 4.350 -0.001 0.000 0.290 119 T C -2.903 171.931 174.700 0.224 0.000 1.000 119 T CA -1.083 61.141 62.100 0.207 0.000 0.978 119 T CB 1.846 70.790 68.868 0.126 0.000 0.997 119 T HN 0.582 nan 8.240 nan 0.000 0.443 120 P HA 0.189 nan 4.420 nan 0.000 0.268 120 P C -0.178 177.011 177.300 -0.186 0.000 1.205 120 P CA -0.410 62.589 63.100 -0.167 0.000 0.771 120 P CB 0.499 32.092 31.700 -0.180 0.000 0.858 121 L N 0.484 121.523 121.223 -0.307 0.000 2.466 121 L HA 0.235 4.575 4.340 -0.001 0.000 0.257 121 L C 1.346 178.108 176.870 -0.180 0.000 1.189 121 L CA -0.189 54.546 54.840 -0.175 0.000 0.813 121 L CB -0.161 41.812 42.059 -0.142 0.000 1.118 121 L HN 0.412 nan 8.230 nan 0.000 0.471 122 D N 0.533 120.865 120.400 -0.112 0.000 2.487 122 D HA 0.366 5.006 4.640 -0.001 0.000 0.243 122 D C 1.134 177.360 176.300 -0.123 0.000 1.154 122 D CA 0.572 54.512 54.000 -0.100 0.000 0.876 122 D CB 0.587 41.349 40.800 -0.063 0.000 1.161 122 D HN 0.911 nan 8.370 nan 0.000 0.478 123 G N 1.045 109.761 108.800 -0.139 0.000 2.258 123 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.233 123 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.233 123 G C 0.918 175.667 174.900 -0.252 0.000 1.006 123 G CA 0.517 45.525 45.100 -0.153 0.000 0.620 123 G HN 1.234 nan 8.290 nan 0.000 0.511 124 S N 3.326 118.823 115.700 -0.338 0.000 2.580 124 S HA 0.552 5.021 4.470 -0.001 0.000 0.274 124 S C -1.572 172.717 174.600 -0.520 0.000 1.329 124 S CA -0.397 57.460 58.200 -0.572 0.000 1.036 124 S CB 1.601 64.343 63.200 -0.764 0.000 0.919 124 S HN 0.478 nan 8.310 nan 0.000 0.515 125 P HA 0.229 nan 4.420 nan 0.000 0.274 125 P C -0.859 176.321 177.300 -0.201 0.000 1.237 125 P CA -0.526 62.339 63.100 -0.392 0.000 0.793 125 P CB 0.523 31.929 31.700 -0.489 0.000 0.977 126 K N 0.935 121.275 120.400 -0.099 0.000 2.237 126 K HA 0.280 4.599 4.320 -0.001 0.000 0.270 126 K C 0.087 176.703 176.600 0.026 0.000 1.015 126 K CA -0.227 56.040 56.287 -0.033 0.000 0.949 126 K CB 0.027 32.546 32.500 0.032 0.000 0.976 126 K HN 0.268 nan 8.250 nan 0.000 0.472 127 F N 0.412 120.492 119.950 0.216 0.000 2.459 127 F HA 0.188 4.715 4.527 -0.001 0.000 0.346 127 F C 1.695 177.583 175.800 0.147 0.000 1.128 127 F CA 0.694 58.802 58.000 0.181 0.000 1.268 127 F CB 0.631 39.697 39.000 0.110 0.000 1.161 127 F HN 0.846 nan 8.300 nan 0.000 0.583 128 G N 0.912 109.914 108.800 0.336 0.000 2.179 128 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.260 128 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.260 128 G C -0.537 174.440 174.900 0.128 0.000 0.977 128 G CA 0.079 45.307 45.100 0.213 0.000 0.641 128 G HN 0.628 nan 8.290 nan 0.000 0.533 129 V N 1.155 121.147 119.914 0.130 0.000 2.604 129 V HA 0.554 4.674 4.120 -0.001 0.000 0.305 129 V C -2.066 174.089 176.094 0.102 0.000 1.043 129 V CA -1.901 60.454 62.300 0.090 0.000 0.888 129 V CB 2.173 34.041 31.823 0.075 0.000 0.995 129 V HN 0.044 nan 8.190 nan 0.000 0.429 130 P HA 0.329 nan 4.420 nan 0.000 0.261 130 P C -0.637 176.730 177.300 0.111 0.000 1.183 130 P CA 0.557 63.719 63.100 0.103 0.000 0.761 130 P CB 0.506 32.258 31.700 0.086 0.000 0.785 131 A N 2.640 125.566 122.820 0.176 0.000 2.609 131 A HA 0.465 4.784 4.320 -0.001 0.000 0.291 131 A C -1.142 176.500 177.584 0.097 0.000 1.096 131 A CA -0.542 51.541 52.037 0.076 0.000 0.684 131 A CB 1.058 20.041 19.000 -0.028 0.000 1.282 131 A HN 0.372 nan 8.150 nan 0.000 0.412 132 D N 0.511 120.884 120.400 -0.045 0.000 2.374 132 D HA 0.223 4.863 4.640 -0.001 0.000 0.240 132 D C -0.549 175.771 176.300 0.033 0.000 1.229 132 D CA 0.220 54.238 54.000 0.031 0.000 0.895 132 D CB 0.042 40.849 40.800 0.012 0.000 1.046 132 D HN 0.430 nan 8.370 nan 0.000 0.498 133 W N 2.180 123.591 121.300 0.185 0.000 3.151 133 W HA 0.092 4.752 4.660 -0.001 0.000 0.424 133 W C 1.879 178.464 176.519 0.111 0.000 1.012 133 W CA -0.213 57.258 57.345 0.209 0.000 2.018 133 W CB 0.309 29.893 29.460 0.206 0.000 1.087 133 W HN 0.391 nan 8.180 nan 0.000 0.740 134 T N -2.041 112.636 114.554 0.205 0.000 3.160 134 T HA 0.183 4.532 4.350 -0.001 0.000 0.257 134 T C 0.754 175.481 174.700 0.046 0.000 1.147 134 T CA 0.305 62.476 62.100 0.119 0.000 1.064 134 T CB 0.063 68.978 68.868 0.079 0.000 0.949 134 T HN 0.002 nan 8.240 nan 0.000 0.526 135 R N 1.113 121.590 120.500 -0.038 0.000 2.808 135 R HA 0.451 4.791 4.340 -0.001 0.000 0.272 135 R C -0.589 175.490 176.300 -0.368 0.000 0.995 135 R CA -1.010 54.986 56.100 -0.174 0.000 0.917 135 R CB 1.740 31.909 30.300 -0.218 0.000 1.217 135 R HN 0.531 nan 8.270 nan 0.000 0.471 136 E N 2.251 122.303 120.200 -0.247 0.000 2.392 136 E HA 0.163 4.513 4.350 -0.001 0.000 0.259 136 E C -0.669 175.676 176.600 -0.425 0.000 1.108 136 E CA -0.203 56.099 56.400 -0.162 0.000 0.916 136 E CB 0.847 30.565 29.700 0.029 0.000 0.989 136 E HN 0.440 nan 8.360 nan 0.000 0.432 137 H N 0.438 119.600 119.070 0.154 0.000 2.961 137 H HA 0.380 4.936 4.556 -0.000 0.000 0.371 137 H C -0.696 174.706 175.328 0.123 0.000 1.190 137 H CA -0.928 55.123 56.048 0.006 0.000 1.138 137 H CB 1.755 31.386 29.762 -0.218 0.000 1.816 137 H HN 0.419 nan 8.280 nan 0.000 0.551 138 K N 1.707 122.100 120.400 -0.011 0.000 2.156 138 K HA 0.486 4.806 4.320 -0.001 0.000 0.254 138 K C -1.138 175.176 176.600 -0.476 0.000 0.950 138 K CA -0.612 55.661 56.287 -0.022 0.000 0.849 138 K CB 1.671 34.175 32.500 0.006 0.000 1.100 138 K HN 0.385 nan 8.250 nan 0.000 0.434 139 Y N -0.701 119.732 120.300 0.223 0.000 2.524 139 Y HA 0.222 4.771 4.550 -0.001 0.000 0.347 139 Y C -0.031 176.019 175.900 0.251 0.000 1.005 139 Y CA -0.826 57.410 58.100 0.228 0.000 1.025 139 Y CB 2.434 41.094 38.460 0.333 0.000 1.275 139 Y HN 0.430 nan 8.280 nan 0.000 0.460 140 S N 1.793 117.686 115.700 0.322 0.000 2.433 140 S HA 0.764 5.233 4.470 -0.001 0.000 0.310 140 S C -0.857 173.921 174.600 0.296 0.000 1.097 140 S CA -0.410 57.951 58.200 0.268 0.000 1.103 140 S CB 0.251 63.545 63.200 0.157 0.000 0.992 140 S HN 0.452 nan 8.310 nan 0.000 0.469 144 A N 0.263 123.108 122.820 0.042 0.000 1.978 144 A HA -0.068 4.251 4.320 -0.001 0.000 0.220 144 A C 1.362 178.965 177.584 0.032 0.000 1.170 144 A CA 2.534 54.592 52.037 0.034 0.000 0.636 144 A CB -0.688 18.329 19.000 0.027 0.000 0.810 144 A HN 1.266 nan 8.150 nan 0.000 0.448 145 D N -2.146 118.273 120.400 0.032 0.000 2.363 145 D HA 0.239 4.879 4.640 -0.001 0.000 0.226 145 D C 1.195 177.514 176.300 0.030 0.000 1.020 145 D CA 1.117 55.134 54.000 0.029 0.000 0.892 145 D CB -0.532 40.284 40.800 0.026 0.000 0.900 145 D HN 0.824 nan 8.370 nan 0.000 0.531 146 G N -0.065 108.757 108.800 0.037 0.000 2.194 146 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.236 146 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.236 146 G C 0.544 175.469 174.900 0.042 0.000 0.987 146 G CA 0.460 45.583 45.100 0.038 0.000 0.635 146 G HN 0.795 nan 8.290 nan 0.000 0.520 147 T N -1.057 113.523 114.554 0.043 0.000 2.828 147 T HA 0.652 5.002 4.350 -0.001 0.000 0.290 147 T C 0.072 174.809 174.700 0.062 0.000 1.019 147 T CA 0.348 62.475 62.100 0.045 0.000 1.031 147 T CB 2.021 70.913 68.868 0.039 0.000 1.001 147 T HN 0.509 nan 8.240 nan 0.000 0.531 148 K N 0.170 120.609 120.400 0.065 0.000 2.480 148 K HA 0.622 4.942 4.320 -0.001 0.000 0.258 148 K C -1.041 175.611 176.600 0.088 0.000 0.990 148 K CA -1.077 55.264 56.287 0.090 0.000 0.857 148 K CB 2.413 34.964 32.500 0.085 0.000 1.384 148 K HN 0.674 nan 8.250 nan 0.000 0.446 149 K N 1.943 122.423 120.400 0.132 0.000 2.513 149 K HA 0.324 4.644 4.320 -0.001 0.000 0.251 149 K C -1.111 175.564 176.600 0.124 0.000 0.939 149 K CA -0.674 55.660 56.287 0.077 0.000 0.793 149 K CB 1.094 33.640 32.500 0.077 0.000 1.241 149 K HN 0.414 nan 8.250 nan 0.000 0.431 150 I N 3.595 124.171 120.570 0.012 0.000 2.441 150 I HA 0.230 4.400 4.170 -0.001 0.000 0.287 150 I C -0.561 175.538 176.117 -0.030 0.000 1.049 150 I CA -0.241 61.103 61.300 0.073 0.000 1.381 150 I CB 0.201 38.223 38.000 0.035 0.000 1.409 150 I HN 0.583 nan 8.210 nan 0.000 0.523 151 W N 4.144 125.545 121.300 0.168 0.000 2.702 151 W HA 0.415 5.075 4.660 -0.000 0.000 0.331 151 W C -0.031 176.634 176.519 0.242 0.000 1.049 151 W CA -0.467 56.993 57.345 0.192 0.000 1.230 151 W CB 1.718 31.308 29.460 0.217 0.000 1.408 151 W HN 0.292 nan 8.180 nan 0.000 0.492 152 T N 2.787 117.599 114.554 0.431 0.000 2.767 152 T HA 0.484 4.834 4.350 -0.001 0.000 0.288 152 T C -0.614 174.353 174.700 0.446 0.000 0.963 152 T CA -0.458 61.865 62.100 0.372 0.000 1.019 152 T CB 0.770 69.770 68.868 0.219 0.000 0.923 152 T HN 0.112 nan 8.240 nan 0.000 0.468 153 V N 4.344 124.567 119.914 0.515 0.000 2.409 153 V HA 0.543 4.662 4.120 -0.001 0.000 0.291 153 V C -0.018 176.359 176.094 0.472 0.000 1.020 153 V CA -0.791 61.794 62.300 0.474 0.000 0.848 153 V CB 1.585 33.759 31.823 0.584 0.000 0.990 153 V HN 0.744 nan 8.190 nan 0.000 0.430 154 K N 4.233 124.801 120.400 0.281 0.000 2.397 154 K HA 0.830 5.149 4.320 -0.001 0.000 0.253 154 K C -1.182 175.481 176.600 0.104 0.000 0.932 154 K CA -0.554 55.870 56.287 0.228 0.000 0.795 154 K CB 2.266 34.845 32.500 0.133 0.000 1.159 154 K HN 0.614 nan 8.250 nan 0.000 0.424 155 V N -0.198 119.792 119.914 0.128 0.000 3.040 155 V HA 0.785 4.905 4.120 -0.001 0.000 0.312 155 V C -0.775 175.338 176.094 0.031 0.000 1.115 155 V CA -0.432 61.845 62.300 -0.038 0.000 0.998 155 V CB 1.601 33.376 31.823 -0.079 0.000 1.042 155 V HN 0.948 nan 8.190 nan 0.000 0.433 156 T N 1.030 115.550 114.554 -0.056 0.000 2.901 156 T HA 0.834 5.184 4.350 -0.001 0.000 0.293 156 T C -1.261 173.465 174.700 0.044 0.000 1.084 156 T CA -0.701 61.408 62.100 0.016 0.000 1.008 156 T CB 1.781 70.643 68.868 -0.010 0.000 1.170 156 T HN 1.341 nan 8.240 nan 0.000 0.509 157 L N 1.565 122.839 121.223 0.085 0.000 2.410 157 L HA 0.601 4.941 4.340 -0.001 0.000 0.270 157 L C -0.919 175.995 176.870 0.074 0.000 0.983 157 L CA -0.587 54.325 54.840 0.121 0.000 0.822 157 L CB 1.827 43.969 42.059 0.138 0.000 1.285 157 L HN 0.941 nan 8.230 nan 0.000 0.409 158 N N 4.152 122.896 118.700 0.074 0.000 2.362 158 N HA 0.503 5.243 4.740 -0.001 0.000 0.298 158 N C -1.183 174.359 175.510 0.053 0.000 1.048 158 N CA -0.486 52.594 53.050 0.050 0.000 0.858 158 N CB 1.712 40.223 38.487 0.040 0.000 1.218 158 N HN 0.647 nan 8.380 nan 0.000 0.488 159 K N 0.000 120.423 120.400 0.038 0.000 2.780 159 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 159 K CA 0.000 56.307 56.287 0.033 0.000 0.838 159 K CB 0.000 32.512 32.500 0.019 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543