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 1qve_1_A DATA FIRST_RESID 25 DATA SEQUENCE ISEFARAQLS EAMTLASGLK TKVSDIFSQD GScPANTAAT AGIEKDTDIN DATA SEQUENCE GKYVAKVTTG GTAAASGGcT IVATMKASDV ATPLRGKTLT LTLGNADKGS DATA SEQUENCE YTWAcTSNAD NKYLPKTcQT ATTTTP 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 25 I HA 0.000 nan 4.170 nan 0.000 0.288 25 I C 0.000 176.187 176.117 0.117 0.000 1.063 25 I CA 0.000 61.332 61.300 0.053 0.000 1.566 25 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 26 S N 4.339 120.181 115.700 0.237 0.000 2.465 26 S HA 0.179 4.639 4.470 -0.017 0.000 0.280 26 S C 1.074 175.764 174.600 0.151 0.000 1.232 26 S CA -0.145 58.182 58.200 0.212 0.000 1.066 26 S CB 0.618 63.947 63.200 0.216 0.000 0.929 26 S HN 0.559 nan 8.310 nan 0.000 0.494 27 E N 4.238 124.448 120.200 0.017 0.000 2.285 27 E HA -0.045 4.295 4.350 -0.017 0.000 0.194 27 E C 1.051 177.538 176.600 -0.188 0.000 0.997 27 E CA 0.801 57.133 56.400 -0.115 0.000 0.845 27 E CB -0.105 29.454 29.700 -0.235 0.000 0.782 27 E HN 0.852 nan 8.360 nan 0.000 0.491 28 F N 1.126 121.059 119.950 -0.028 0.000 2.146 28 F HA -0.109 4.406 4.527 -0.020 0.000 0.298 28 F C 2.487 178.190 175.800 -0.161 0.000 1.096 28 F CA 0.945 58.894 58.000 -0.085 0.000 1.275 28 F CB -0.454 38.501 39.000 -0.075 0.000 1.008 28 F HN 0.001 nan 8.300 nan 0.000 0.480 29 A N 0.426 123.266 122.820 0.034 0.000 1.902 29 A HA -0.192 4.118 4.320 -0.017 0.000 0.217 29 A C 2.228 179.754 177.584 -0.097 0.000 1.181 29 A CA 1.577 53.520 52.037 -0.157 0.000 0.623 29 A CB -0.707 18.058 19.000 -0.391 0.000 0.818 29 A HN 0.293 nan 8.150 nan 0.000 0.443 30 R N -0.547 119.976 120.500 0.037 0.000 2.105 30 R HA -0.126 4.204 4.340 -0.017 0.000 0.239 30 R C 2.385 178.668 176.300 -0.028 0.000 1.135 30 R CA 1.311 57.438 56.100 0.045 0.000 0.967 30 R CB -0.447 29.884 30.300 0.052 0.000 0.861 30 R HN 0.525 nan 8.270 nan 0.000 0.442 31 A N 0.788 123.566 122.820 -0.069 0.000 1.969 31 A HA -0.177 4.133 4.320 -0.017 0.000 0.218 31 A C 1.970 179.490 177.584 -0.107 0.000 1.169 31 A CA 1.021 53.016 52.037 -0.070 0.000 0.635 31 A CB -0.228 18.733 19.000 -0.066 0.000 0.810 31 A HN 0.330 nan 8.150 nan 0.000 0.445 32 Q N -0.394 119.254 119.800 -0.253 0.000 2.084 32 Q HA -0.053 4.277 4.340 -0.017 0.000 0.202 32 Q C 1.982 177.915 176.000 -0.111 0.000 0.978 32 Q CA 1.366 56.937 55.803 -0.388 0.000 0.844 32 Q CB -0.299 28.054 28.738 -0.642 0.000 0.898 32 Q HN 0.645 nan 8.270 nan 0.000 0.426 33 L N 0.170 121.344 121.223 -0.081 0.000 2.141 33 L HA -0.157 4.174 4.340 -0.017 0.000 0.209 33 L C 2.354 179.228 176.870 0.005 0.000 1.094 33 L CA 0.640 55.470 54.840 -0.017 0.000 0.763 33 L CB -0.212 41.851 42.059 0.008 0.000 0.908 33 L HN 0.166 nan 8.230 nan 0.000 0.437 34 S N -0.539 115.161 115.700 0.000 0.000 2.382 34 S HA -0.244 4.216 4.470 -0.017 0.000 0.228 34 S C 1.857 176.473 174.600 0.027 0.000 1.027 34 S CA 1.350 59.556 58.200 0.011 0.000 0.991 34 S CB -0.164 63.039 63.200 0.005 0.000 0.823 34 S HN 0.444 nan 8.310 nan 0.000 0.469 35 E N 1.115 121.347 120.200 0.054 0.000 2.077 35 E HA -0.161 4.179 4.350 -0.017 0.000 0.193 35 E C 2.134 178.769 176.600 0.058 0.000 0.989 35 E CA 1.013 57.465 56.400 0.086 0.000 0.800 35 E CB -0.211 29.607 29.700 0.196 0.000 0.746 35 E HN 0.492 nan 8.360 nan 0.000 0.452 36 A N 0.942 123.793 122.820 0.051 0.000 1.902 36 A HA -0.207 4.103 4.320 -0.017 0.000 0.217 36 A C 2.132 179.722 177.584 0.010 0.000 1.181 36 A CA 1.773 53.829 52.037 0.032 0.000 0.623 36 A CB -0.586 18.432 19.000 0.030 0.000 0.818 36 A HN 0.412 nan 8.150 nan 0.000 0.443 37 M N 0.014 119.619 119.600 0.008 0.000 2.080 37 M HA -0.125 4.345 4.480 -0.017 0.000 0.260 37 M C 1.972 178.258 176.300 -0.023 0.000 1.068 37 M CA 2.610 57.906 55.300 -0.007 0.000 1.109 37 M CB -1.018 31.583 32.600 0.000 0.000 1.342 37 M HN 0.334 nan 8.290 nan 0.000 0.405 38 T N 0.958 115.505 114.554 -0.011 0.000 2.708 38 T HA -0.101 4.239 4.350 -0.017 0.000 0.266 38 T C 1.803 176.484 174.700 -0.032 0.000 1.037 38 T CA 1.817 63.905 62.100 -0.020 0.000 1.146 38 T CB -0.411 68.456 68.868 -0.002 0.000 0.865 38 T HN 0.404 nan 8.240 nan 0.000 0.435 39 L N 0.580 121.790 121.223 -0.021 0.000 2.056 39 L HA -0.051 4.279 4.340 -0.017 0.000 0.207 39 L C 3.058 179.897 176.870 -0.053 0.000 1.078 39 L CA 1.171 55.994 54.840 -0.028 0.000 0.749 39 L CB -0.677 41.376 42.059 -0.011 0.000 0.901 39 L HN 0.243 nan 8.230 nan 0.000 0.433 40 A N -0.556 122.229 122.820 -0.057 0.000 1.902 40 A HA -0.194 4.116 4.320 -0.017 0.000 0.217 40 A C 2.482 179.967 177.584 -0.165 0.000 1.181 40 A CA 2.060 54.042 52.037 -0.091 0.000 0.623 40 A CB -0.642 18.317 19.000 -0.069 0.000 0.818 40 A HN 0.367 nan 8.150 nan 0.000 0.443 41 S N -0.358 115.250 115.700 -0.153 0.000 2.419 41 S HA -0.072 4.388 4.470 -0.017 0.000 0.233 41 S C 1.930 176.412 174.600 -0.198 0.000 1.016 41 S CA 0.964 59.040 58.200 -0.207 0.000 0.974 41 S CB -0.536 62.583 63.200 -0.134 0.000 0.786 41 S HN 0.792 nan 8.310 nan 0.000 0.492 42 G N 0.800 109.522 108.800 -0.130 0.000 2.535 42 G HA2 -0.053 3.897 3.960 -0.017 0.000 0.218 42 G HA3 -0.053 3.897 3.960 -0.017 0.000 0.218 42 G C 1.041 175.874 174.900 -0.111 0.000 1.122 42 G CA 0.324 45.364 45.100 -0.101 0.000 0.769 42 G HN 0.480 nan 8.290 nan 0.000 0.549 43 L N -0.706 120.424 121.223 -0.156 0.000 2.607 43 L HA 0.211 4.541 4.340 -0.017 0.000 0.228 43 L C 2.447 179.186 176.870 -0.219 0.000 1.123 43 L CA -0.052 54.702 54.840 -0.144 0.000 0.890 43 L CB 0.099 42.089 42.059 -0.114 0.000 1.103 43 L HN 0.122 nan 8.230 nan 0.000 0.468 44 K N 0.057 120.223 120.400 -0.391 0.000 2.032 44 K HA -0.145 4.165 4.320 -0.017 0.000 0.209 44 K C 1.976 178.524 176.600 -0.087 0.000 1.048 44 K CA 1.909 57.828 56.287 -0.613 0.000 0.927 44 K CB -0.241 31.727 32.500 -0.887 0.000 0.712 44 K HN 0.220 nan 8.250 nan 0.000 0.441 45 T N 1.224 115.760 114.554 -0.030 0.000 2.821 45 T HA -0.095 4.245 4.350 -0.017 0.000 0.267 45 T C 1.714 176.478 174.700 0.107 0.000 1.046 45 T CA 1.203 63.350 62.100 0.079 0.000 1.139 45 T CB -0.030 68.860 68.868 0.037 0.000 0.871 45 T HN 0.211 nan 8.240 nan 0.000 0.454 46 K N 0.469 120.906 120.400 0.061 0.000 2.057 46 K HA -0.020 4.290 4.320 -0.017 0.000 0.207 46 K C 2.291 178.968 176.600 0.129 0.000 1.049 46 K CA 0.852 57.184 56.287 0.075 0.000 0.931 46 K CB -0.274 32.249 32.500 0.038 0.000 0.714 46 K HN 0.127 nan 8.250 nan 0.000 0.440 47 V N 0.516 120.524 119.914 0.157 0.000 2.323 47 V HA -0.203 3.907 4.120 -0.017 0.000 0.244 47 V C 2.079 178.388 176.094 0.359 0.000 1.041 47 V CA 1.706 64.155 62.300 0.248 0.000 1.025 47 V CB -0.250 31.747 31.823 0.289 0.000 0.656 47 V HN 0.239 nan 8.190 nan 0.000 0.451 48 S N -0.106 115.873 115.700 0.465 0.000 2.383 48 S HA -0.226 4.234 4.470 -0.017 0.000 0.229 48 S C 1.735 176.592 174.600 0.428 0.000 1.030 48 S CA 1.617 60.133 58.200 0.527 0.000 1.002 48 S CB -0.406 63.164 63.200 0.616 0.000 0.829 48 S HN 0.607 nan 8.310 nan 0.000 0.467 49 D N 1.166 121.735 120.400 0.282 0.000 2.117 49 D HA -0.008 4.622 4.640 -0.017 0.000 0.197 49 D C 1.792 178.196 176.300 0.174 0.000 0.987 49 D CA 0.803 54.919 54.000 0.193 0.000 0.829 49 D CB -0.293 40.582 40.800 0.125 0.000 0.961 49 D HN 0.359 nan 8.370 nan 0.000 0.460 50 I N -0.021 120.657 120.570 0.179 0.000 2.252 50 I HA -0.219 3.941 4.170 -0.017 0.000 0.245 50 I C 2.176 178.378 176.117 0.141 0.000 1.102 50 I CA 0.550 61.931 61.300 0.136 0.000 1.385 50 I CB -0.172 37.903 38.000 0.125 0.000 1.064 50 I HN -0.085 nan 8.210 nan 0.000 0.414 51 F N 1.742 121.749 119.950 0.096 0.000 2.095 51 F HA -0.318 4.203 4.527 -0.010 0.000 0.298 51 F C 2.837 178.686 175.800 0.082 0.000 1.104 51 F CA 1.986 60.021 58.000 0.059 0.000 1.232 51 F CB -0.282 38.721 39.000 0.005 0.000 0.987 51 F HN 0.134 nan 8.300 nan 0.000 0.475 52 S N -0.576 115.236 115.700 0.186 0.000 2.406 52 S HA -0.193 4.267 4.470 -0.017 0.000 0.228 52 S C 1.797 176.390 174.600 -0.013 0.000 1.020 52 S CA 1.151 59.422 58.200 0.119 0.000 0.965 52 S CB -0.623 62.753 63.200 0.294 0.000 0.798 52 S HN 0.643 nan 8.310 nan 0.000 0.488 53 Q N 0.541 120.344 119.800 0.005 0.000 2.096 53 Q HA 0.041 4.371 4.340 -0.017 0.000 0.197 53 Q C 1.072 177.039 176.000 -0.054 0.000 0.964 53 Q CA 1.405 57.201 55.803 -0.011 0.000 0.838 53 Q CB 0.066 28.814 28.738 0.017 0.000 0.906 53 Q HN 0.544 nan 8.270 nan 0.000 0.444 54 D N -2.034 118.317 120.400 -0.081 0.000 2.479 54 D HA 0.137 4.767 4.640 -0.017 0.000 0.216 54 D C 0.577 176.783 176.300 -0.156 0.000 1.110 54 D CA 0.749 54.698 54.000 -0.085 0.000 0.841 54 D CB 1.044 41.822 40.800 -0.036 0.000 1.040 54 D HN 0.294 nan 8.370 nan 0.000 0.505 55 G N 1.079 109.687 108.800 -0.319 0.000 2.198 55 G HA2 -0.249 3.701 3.960 -0.017 0.000 0.260 55 G HA3 -0.249 3.701 3.960 -0.017 0.000 0.260 55 G C 0.224 174.965 174.900 -0.265 0.000 1.025 55 G CA 0.767 45.573 45.100 -0.490 0.000 0.769 55 G HN 0.314 nan 8.290 nan 0.000 0.507 56 S N -1.787 113.844 115.700 -0.113 0.000 2.632 56 S HA 0.690 5.150 4.470 -0.017 0.000 0.289 56 S C -0.168 174.521 174.600 0.148 0.000 1.115 56 S CA -0.497 57.724 58.200 0.034 0.000 0.889 56 S CB 2.280 65.489 63.200 0.015 0.000 1.116 56 S HN 0.574 nan 8.310 nan 0.000 0.486 57 c N 3.837 122.522 118.600 0.142 0.000 2.281 57 c HA 0.589 5.149 4.570 -0.017 0.000 0.325 57 c C -2.098 172.053 174.090 0.102 0.000 1.282 57 c CA -1.389 55.028 56.329 0.146 0.000 1.640 57 c CB 0.275 42.856 42.510 0.118 0.000 2.288 57 c HN 0.624 nan 8.230 nan 0.000 0.507 58 P HA 0.408 nan 4.420 nan 0.000 0.275 58 P C -0.916 176.424 177.300 0.066 0.000 1.228 58 P CA 0.146 63.292 63.100 0.078 0.000 0.786 58 P CB 0.942 32.692 31.700 0.082 0.000 0.927 59 A N 2.820 125.669 122.820 0.049 0.000 2.319 59 A HA 0.410 4.720 4.320 -0.017 0.000 0.310 59 A C 0.406 178.009 177.584 0.032 0.000 1.152 59 A CA -0.626 51.435 52.037 0.040 0.000 0.783 59 A CB 0.414 19.434 19.000 0.035 0.000 1.184 59 A HN 0.623 nan 8.150 nan 0.000 0.474 60 N N 1.849 120.567 118.700 0.029 0.000 2.458 60 N HA -0.025 4.705 4.740 -0.017 0.000 0.274 60 N C 0.763 176.284 175.510 0.018 0.000 1.242 60 N CA 0.382 53.446 53.050 0.023 0.000 0.904 60 N CB -0.429 38.070 38.487 0.021 0.000 1.206 60 N HN 0.513 nan 8.380 nan 0.000 0.510 61 T N -3.032 111.533 114.554 0.018 0.000 2.759 61 T HA 0.035 4.375 4.350 -0.017 0.000 0.269 61 T C 0.889 175.596 174.700 0.011 0.000 1.042 61 T CA 1.048 63.156 62.100 0.014 0.000 1.140 61 T CB -0.132 68.744 68.868 0.014 0.000 0.864 61 T HN 0.406 nan 8.240 nan 0.000 0.455 62 A N 0.687 123.514 122.820 0.012 0.000 2.354 62 A HA 0.847 5.157 4.320 -0.017 0.000 0.321 62 A C 0.252 177.843 177.584 0.012 0.000 1.125 62 A CA -0.642 51.401 52.037 0.010 0.000 0.799 62 A CB 1.008 20.014 19.000 0.010 0.000 1.293 62 A HN 0.748 nan 8.150 nan 0.000 0.452 63 A N 0.366 123.192 122.820 0.010 0.000 2.565 63 A HA 0.503 4.813 4.320 -0.017 0.000 0.237 63 A C 0.517 178.109 177.584 0.013 0.000 1.053 63 A CA 1.200 53.243 52.037 0.011 0.000 0.755 63 A CB -0.240 18.765 19.000 0.008 0.000 0.980 63 A HN 1.497 nan 8.150 nan 0.000 0.506 64 T N 0.435 114.999 114.554 0.016 0.000 2.883 64 T HA 0.581 4.921 4.350 -0.017 0.000 0.296 64 T C -0.015 174.697 174.700 0.020 0.000 1.117 64 T CA 0.099 62.210 62.100 0.019 0.000 1.006 64 T CB 1.118 70.000 68.868 0.024 0.000 1.191 64 T HN 1.881 nan 8.240 nan 0.000 0.508 65 A N 1.195 124.027 122.820 0.020 0.000 2.558 65 A HA 0.438 4.748 4.320 -0.017 0.000 0.262 65 A C 1.651 179.249 177.584 0.024 0.000 1.049 65 A CA 1.056 53.105 52.037 0.020 0.000 0.804 65 A CB -1.624 17.388 19.000 0.020 0.000 0.957 65 A HN 2.173 nan 8.150 nan 0.000 0.520 66 G N 1.622 110.434 108.800 0.020 0.000 2.199 66 G HA2 -0.223 3.727 3.960 -0.017 0.000 0.254 66 G HA3 -0.223 3.727 3.960 -0.017 0.000 0.254 66 G C 0.065 174.976 174.900 0.019 0.000 0.982 66 G CA 0.365 45.477 45.100 0.021 0.000 0.632 66 G HN 1.001 nan 8.290 nan 0.000 0.529 67 I N 0.932 121.513 120.570 0.019 0.000 2.533 67 I HA 0.390 4.550 4.170 -0.017 0.000 0.290 67 I C -0.079 176.045 176.117 0.012 0.000 1.056 67 I CA -1.069 60.240 61.300 0.016 0.000 1.057 67 I CB 1.822 39.836 38.000 0.023 0.000 1.240 67 I HN -0.078 nan 8.210 nan 0.000 0.423 68 E N 4.416 124.620 120.200 0.007 0.000 2.371 68 E HA 0.129 4.469 4.350 -0.017 0.000 0.257 68 E C -0.243 176.361 176.600 0.006 0.000 1.134 68 E CA -0.531 55.872 56.400 0.005 0.000 0.919 68 E CB 0.913 30.614 29.700 0.000 0.000 1.025 68 E HN 0.396 nan 8.360 nan 0.000 0.438 69 K N 1.840 122.243 120.400 0.005 0.000 2.527 69 K HA -0.112 4.198 4.320 -0.017 0.000 0.278 69 K C 0.821 177.423 176.600 0.004 0.000 0.981 69 K CA 0.078 56.368 56.287 0.006 0.000 1.009 69 K CB 0.476 32.979 32.500 0.005 0.000 0.895 69 K HN 0.401 nan 8.250 nan 0.000 0.493 70 D N 2.446 122.850 120.400 0.006 0.000 2.133 70 D HA -0.240 4.390 4.640 -0.017 0.000 0.195 70 D C 1.356 177.657 176.300 0.002 0.000 0.997 70 D CA 2.477 56.480 54.000 0.005 0.000 0.840 70 D CB -0.954 39.851 40.800 0.009 0.000 0.947 70 D HN 0.743 nan 8.370 nan 0.000 0.452 71 T N -3.012 111.544 114.554 0.002 0.000 3.072 71 T HA -0.075 4.265 4.350 -0.017 0.000 0.266 71 T C 1.117 175.815 174.700 -0.004 0.000 1.127 71 T CA 0.906 63.006 62.100 -0.000 0.000 1.107 71 T CB -0.137 68.731 68.868 -0.000 0.000 0.910 71 T HN -0.022 nan 8.240 nan 0.000 0.513 72 D N 1.000 121.398 120.400 -0.003 0.000 2.340 72 D HA 0.211 4.841 4.640 -0.017 0.000 0.220 72 D C 0.302 176.598 176.300 -0.008 0.000 1.039 72 D CA 0.217 54.213 54.000 -0.006 0.000 0.866 72 D CB 0.117 40.915 40.800 -0.004 0.000 0.913 72 D HN 0.515 nan 8.370 nan 0.000 0.523 73 I N 2.252 122.817 120.570 -0.007 0.000 2.361 73 I HA 0.160 4.320 4.170 -0.017 0.000 0.282 73 I C -0.265 175.846 176.117 -0.009 0.000 1.075 73 I CA -0.616 60.678 61.300 -0.009 0.000 1.205 73 I CB 0.233 38.227 38.000 -0.010 0.000 1.406 73 I HN -0.156 nan 8.210 nan 0.000 0.481 74 N N 3.932 122.624 118.700 -0.013 0.000 2.774 74 N HA 0.878 5.608 4.740 -0.017 0.000 0.264 74 N C -0.576 174.920 175.510 -0.023 0.000 1.415 74 N CA -0.748 52.294 53.050 -0.015 0.000 0.815 74 N CB 1.742 40.218 38.487 -0.018 0.000 1.514 74 N HN 0.355 nan 8.380 nan 0.000 0.523 75 G N -0.997 107.784 108.800 -0.031 0.000 2.911 75 G HA2 0.275 4.225 3.960 -0.017 0.000 0.299 75 G HA3 0.275 4.225 3.960 -0.017 0.000 0.299 75 G C -0.221 174.604 174.900 -0.124 0.000 1.283 75 G CA -0.698 44.368 45.100 -0.057 0.000 0.805 75 G HN 0.640 nan 8.290 nan 0.000 0.548 76 K N -1.437 118.821 120.400 -0.236 0.000 2.103 76 K HA -0.064 4.246 4.320 -0.017 0.000 0.207 76 K C 1.320 177.585 176.600 -0.558 0.000 1.048 76 K CA 1.892 57.884 56.287 -0.491 0.000 0.930 76 K CB -0.198 31.806 32.500 -0.827 0.000 0.716 76 K HN 0.480 nan 8.250 nan 0.000 0.444 77 Y N -1.186 119.110 120.300 -0.006 0.000 2.453 77 Y HA 0.245 4.779 4.550 -0.027 0.000 0.247 77 Y C -0.192 175.701 175.900 -0.011 0.000 1.124 77 Y CA -0.610 57.484 58.100 -0.010 0.000 1.243 77 Y CB 0.994 39.449 38.460 -0.008 0.000 1.213 77 Y HN -0.273 nan 8.280 nan 0.000 0.523 78 V N 0.615 120.581 119.914 0.087 0.000 2.398 78 V HA 0.511 4.621 4.120 -0.017 0.000 0.286 78 V C 0.801 176.907 176.094 0.020 0.000 1.026 78 V CA -0.175 62.158 62.300 0.055 0.000 0.868 78 V CB 1.244 33.095 31.823 0.045 0.000 0.982 78 V HN 0.281 nan 8.190 nan 0.000 0.443 79 A N 5.068 127.899 122.820 0.019 0.000 1.930 79 A HA 0.172 4.482 4.320 -0.017 0.000 0.215 79 A C 0.791 178.378 177.584 0.004 0.000 1.176 79 A CA 1.109 53.151 52.037 0.008 0.000 0.632 79 A CB 0.101 19.107 19.000 0.010 0.000 0.819 79 A HN 0.862 nan 8.150 nan 0.000 0.445 80 K N -2.399 118.006 120.400 0.007 0.000 2.597 80 K HA 0.586 4.896 4.320 -0.017 0.000 0.282 80 K C -1.942 174.662 176.600 0.006 0.000 0.975 80 K CA -0.809 55.481 56.287 0.005 0.000 0.867 80 K CB 1.548 34.052 32.500 0.006 0.000 1.465 80 K HN -0.092 nan 8.250 nan 0.000 0.417 81 V N 1.512 121.427 119.914 0.003 0.000 2.409 81 V HA 0.382 4.492 4.120 -0.017 0.000 0.290 81 V C -0.936 175.161 176.094 0.005 0.000 1.017 81 V CA -0.554 61.746 62.300 0.001 0.000 0.841 81 V CB 1.649 33.466 31.823 -0.010 0.000 1.003 81 V HN 0.881 nan 8.190 nan 0.000 0.426 82 T N 3.182 117.743 114.554 0.011 0.000 2.770 82 T HA 0.499 4.839 4.350 -0.017 0.000 0.283 82 T C 0.297 175.014 174.700 0.028 0.000 0.988 82 T CA -0.417 61.694 62.100 0.019 0.000 0.957 82 T CB 1.338 70.218 68.868 0.020 0.000 0.930 82 T HN 0.854 nan 8.240 nan 0.000 0.443 83 T N 0.818 115.393 114.554 0.034 0.000 2.882 83 T HA 0.821 5.161 4.350 -0.017 0.000 0.287 83 T C 0.540 175.274 174.700 0.056 0.000 0.992 83 T CA -0.322 61.810 62.100 0.053 0.000 1.076 83 T CB 1.649 70.553 68.868 0.060 0.000 0.961 83 T HN 0.804 nan 8.240 nan 0.000 0.490 84 G N 0.118 108.958 108.800 0.068 0.000 2.512 84 G HA2 0.711 4.661 3.960 -0.017 0.000 0.186 84 G HA3 0.711 4.661 3.960 -0.017 0.000 0.186 84 G C 0.032 174.967 174.900 0.059 0.000 1.189 84 G CA -0.004 45.130 45.100 0.057 0.000 0.994 84 G HN 2.010 nan 8.290 nan 0.000 0.506 85 G N -2.133 106.692 108.800 0.042 0.000 2.707 85 G HA2 0.381 4.331 3.960 -0.017 0.000 0.686 85 G HA3 0.381 4.331 3.960 -0.017 0.000 0.686 85 G C -0.449 174.467 174.900 0.026 0.000 1.315 85 G CA 0.204 45.321 45.100 0.027 0.000 0.832 85 G HN 1.429 nan 8.290 nan 0.000 0.573 86 T N 1.147 115.708 114.554 0.011 0.000 2.771 86 T HA 0.719 5.059 4.350 -0.017 0.000 0.281 86 T C 0.778 175.489 174.700 0.018 0.000 0.982 86 T CA 0.644 62.754 62.100 0.016 0.000 0.978 86 T CB 1.423 70.295 68.868 0.007 0.000 0.930 86 T HN 1.774 nan 8.240 nan 0.000 0.447 87 A N 2.808 125.661 122.820 0.056 0.000 2.440 87 A HA 0.729 5.039 4.320 -0.017 0.000 0.251 87 A C 0.386 178.018 177.584 0.080 0.000 1.089 87 A CA -0.417 51.689 52.037 0.115 0.000 0.779 87 A CB -0.007 19.099 19.000 0.177 0.000 1.022 87 A HN 1.061 nan 8.150 nan 0.000 0.492 88 A N 0.984 123.854 122.820 0.084 0.000 2.485 88 A HA 0.738 5.048 4.320 -0.017 0.000 0.292 88 A C 1.067 178.719 177.584 0.112 0.000 1.147 88 A CA -0.002 52.065 52.037 0.050 0.000 0.750 88 A CB 0.510 19.499 19.000 -0.019 0.000 1.331 88 A HN 2.037 nan 8.150 nan 0.000 0.419 89 A N 0.229 123.092 122.820 0.072 0.000 1.986 89 A HA -0.072 4.238 4.320 -0.017 0.000 0.220 89 A C 1.991 179.620 177.584 0.075 0.000 1.171 89 A CA 2.659 54.752 52.037 0.093 0.000 0.640 89 A CB -0.897 18.128 19.000 0.042 0.000 0.811 89 A HN 1.694 nan 8.150 nan 0.000 0.451 90 S N -2.441 113.240 115.700 -0.032 0.000 2.593 90 S HA 0.460 4.920 4.470 -0.017 0.000 0.217 90 S C 1.161 175.541 174.600 -0.366 0.000 0.966 90 S CA 0.877 58.991 58.200 -0.143 0.000 0.914 90 S CB -0.058 63.067 63.200 -0.124 0.000 0.776 90 S HN 1.782 nan 8.310 nan 0.000 0.523 91 G N 0.800 109.316 108.800 -0.474 0.000 2.246 91 G HA2 0.353 4.303 3.960 -0.017 0.000 0.196 91 G HA3 0.353 4.303 3.960 -0.017 0.000 0.196 91 G C 0.547 175.091 174.900 -0.594 0.000 1.180 91 G CA 0.144 44.640 45.100 -1.007 0.000 1.291 91 G HN 1.473 nan 8.290 nan 0.000 0.508 92 G N -1.656 106.854 108.800 -0.484 0.000 2.238 92 G HA2 -0.040 3.910 3.960 -0.017 0.000 0.217 92 G HA3 -0.040 3.910 3.960 -0.017 0.000 0.217 92 G C 0.864 175.657 174.900 -0.178 0.000 0.996 92 G CA 0.739 45.691 45.100 -0.248 0.000 0.632 92 G HN 1.819 nan 8.290 nan 0.000 0.503 93 c N 2.711 121.174 118.600 -0.227 0.000 2.657 93 c HA 0.614 5.174 4.570 -0.017 0.000 0.420 93 c C 1.190 175.308 174.090 0.047 0.000 1.323 93 c CA 0.708 57.010 56.329 -0.047 0.000 1.894 93 c CB 0.019 42.541 42.510 0.019 0.000 2.681 93 c HN 0.869 nan 8.230 nan 0.000 0.613 94 T N 0.423 115.049 114.554 0.120 0.000 2.908 94 T HA 0.779 5.119 4.350 -0.017 0.000 0.290 94 T C -0.874 173.929 174.700 0.172 0.000 1.034 94 T CA -0.605 61.595 62.100 0.167 0.000 1.010 94 T CB 1.063 69.983 68.868 0.086 0.000 1.068 94 T HN 0.495 nan 8.240 nan 0.000 0.481 95 I N 1.868 122.532 120.570 0.156 0.000 2.439 95 I HA 0.473 4.633 4.170 -0.017 0.000 0.285 95 I C -1.027 175.114 176.117 0.040 0.000 1.021 95 I CA -1.147 60.187 61.300 0.057 0.000 1.091 95 I CB 2.166 40.138 38.000 -0.047 0.000 1.242 95 I HN 0.418 nan 8.210 nan 0.000 0.439 96 V N 5.595 125.527 119.914 0.030 0.000 2.407 96 V HA 0.581 4.691 4.120 -0.017 0.000 0.291 96 V C 0.330 176.434 176.094 0.016 0.000 1.018 96 V CA -0.623 61.693 62.300 0.027 0.000 0.842 96 V CB 1.581 33.422 31.823 0.031 0.000 0.996 96 V HN 0.797 nan 8.190 nan 0.000 0.426 97 A N 3.661 126.488 122.820 0.013 0.000 2.320 97 A HA 0.704 5.014 4.320 -0.017 0.000 0.287 97 A C 0.339 177.933 177.584 0.018 0.000 1.181 97 A CA -0.184 51.861 52.037 0.012 0.000 0.831 97 A CB 0.348 19.354 19.000 0.010 0.000 1.102 97 A HN 0.715 nan 8.150 nan 0.000 0.513 98 T N 4.923 119.488 114.554 0.017 0.000 2.771 98 T HA 0.422 4.762 4.350 -0.017 0.000 0.281 98 T C 0.282 174.996 174.700 0.023 0.000 0.982 98 T CA -0.496 61.615 62.100 0.019 0.000 0.978 98 T CB 0.613 69.490 68.868 0.016 0.000 0.930 98 T HN 0.593 nan 8.240 nan 0.000 0.447 99 M N 2.590 122.205 119.600 0.025 0.000 2.243 99 M HA 0.277 4.747 4.480 -0.017 0.000 0.341 99 M C 0.755 177.074 176.300 0.031 0.000 1.130 99 M CA -0.225 55.096 55.300 0.035 0.000 1.162 99 M CB -0.122 32.492 32.600 0.024 0.000 1.497 99 M HN 0.467 nan 8.290 nan 0.000 0.456 100 K N 1.024 121.451 120.400 0.044 0.000 2.344 100 K HA 0.195 4.505 4.320 -0.017 0.000 0.260 100 K C 0.659 177.274 176.600 0.025 0.000 0.988 100 K CA 0.126 56.433 56.287 0.033 0.000 0.909 100 K CB 0.355 32.879 32.500 0.040 0.000 0.968 100 K HN 0.792 nan 8.250 nan 0.000 0.505 101 A N 0.733 123.563 122.820 0.016 0.000 2.348 101 A HA 0.104 4.414 4.320 -0.017 0.000 0.224 101 A C -0.020 177.569 177.584 0.008 0.000 1.227 101 A CA 0.340 52.383 52.037 0.009 0.000 0.885 101 A CB -0.072 18.932 19.000 0.006 0.000 0.933 101 A HN 0.614 nan 8.150 nan 0.000 0.506 102 S N -2.267 113.441 115.700 0.014 0.000 2.611 102 S HA 0.464 4.924 4.470 -0.017 0.000 0.268 102 S C -0.855 173.763 174.600 0.030 0.000 1.156 102 S CA -0.008 58.200 58.200 0.013 0.000 0.817 102 S CB 0.724 63.927 63.200 0.005 0.000 1.122 102 S HN 0.158 nan 8.310 nan 0.000 0.466 103 D N -0.507 119.911 120.400 0.029 0.000 2.837 103 D HA -0.113 4.517 4.640 -0.017 0.000 0.230 103 D C -0.631 175.751 176.300 0.137 0.000 1.152 103 D CA 1.166 55.199 54.000 0.056 0.000 0.736 103 D CB -1.248 39.571 40.800 0.032 0.000 1.084 103 D HN 0.546 nan 8.370 nan 0.000 0.429 104 V N -0.320 119.646 119.914 0.086 0.000 3.049 104 V HA 0.644 4.754 4.120 -0.017 0.000 0.309 104 V C 0.018 176.091 176.094 -0.034 0.000 1.148 104 V CA -0.642 61.696 62.300 0.064 0.000 0.990 104 V CB 2.172 34.036 31.823 0.070 0.000 1.039 104 V HN 0.261 nan 8.190 nan 0.000 0.430 105 A N 1.561 124.315 122.820 -0.110 0.000 2.540 105 A HA 0.341 4.651 4.320 -0.017 0.000 0.239 105 A C 1.576 179.087 177.584 -0.121 0.000 1.061 105 A CA 0.729 52.685 52.037 -0.134 0.000 0.758 105 A CB 0.133 19.002 19.000 -0.218 0.000 0.991 105 A HN 1.363 nan 8.150 nan 0.000 0.502 106 T N 0.232 114.735 114.554 -0.085 0.000 2.699 106 T HA -0.108 4.232 4.350 -0.017 0.000 0.268 106 T C -0.488 174.174 174.700 -0.064 0.000 1.036 106 T CA 1.652 63.718 62.100 -0.056 0.000 1.147 106 T CB -1.424 67.427 68.868 -0.030 0.000 0.862 106 T HN 0.584 nan 8.240 nan 0.000 0.446 107 P HA 0.186 nan 4.420 nan 0.000 0.237 107 P C 1.239 178.482 177.300 -0.096 0.000 1.178 107 P CA 0.544 63.605 63.100 -0.065 0.000 0.766 107 P CB -0.240 31.445 31.700 -0.024 0.000 0.876 108 L N -1.465 119.665 121.223 -0.154 0.000 2.554 108 L HA 0.170 4.500 4.340 -0.017 0.000 0.225 108 L C 1.162 178.000 176.870 -0.054 0.000 1.104 108 L CA -0.222 54.547 54.840 -0.119 0.000 0.866 108 L CB -0.232 41.720 42.059 -0.179 0.000 1.047 108 L HN -0.175 nan 8.230 nan 0.000 0.468 109 R N 0.992 121.466 120.500 -0.043 0.000 2.480 109 R HA 0.121 4.451 4.340 -0.017 0.000 0.303 109 R C 1.247 177.544 176.300 -0.005 0.000 0.985 109 R CA 0.845 56.935 56.100 -0.016 0.000 1.051 109 R CB -0.003 30.289 30.300 -0.013 0.000 0.935 109 R HN 0.327 nan 8.270 nan 0.000 0.410 110 G N 2.020 110.822 108.800 0.003 0.000 2.189 110 G HA2 -0.290 3.660 3.960 -0.017 0.000 0.267 110 G HA3 -0.290 3.660 3.960 -0.017 0.000 0.267 110 G C 0.144 175.049 174.900 0.009 0.000 0.975 110 G CA 0.160 45.264 45.100 0.007 0.000 0.644 110 G HN 0.419 nan 8.290 nan 0.000 0.537 111 K N 0.951 121.355 120.400 0.007 0.000 2.149 111 K HA 0.574 4.884 4.320 -0.017 0.000 0.245 111 K C 0.887 177.496 176.600 0.016 0.000 1.024 111 K CA 0.665 56.959 56.287 0.012 0.000 0.899 111 K CB 0.625 33.131 32.500 0.011 0.000 1.038 111 K HN 0.593 nan 8.250 nan 0.000 0.496 112 T N -2.050 112.516 114.554 0.020 0.000 2.924 112 T HA 0.684 5.024 4.350 -0.017 0.000 0.291 112 T C -0.506 174.210 174.700 0.026 0.000 1.045 112 T CA -0.979 61.134 62.100 0.022 0.000 1.015 112 T CB 1.324 70.205 68.868 0.022 0.000 1.103 112 T HN 0.424 nan 8.240 nan 0.000 0.496 113 L N 1.216 122.454 121.223 0.025 0.000 2.409 113 L HA 0.703 5.033 4.340 -0.017 0.000 0.272 113 L C -1.092 175.796 176.870 0.030 0.000 0.980 113 L CA -0.300 54.557 54.840 0.028 0.000 0.826 113 L CB 2.146 44.219 42.059 0.025 0.000 1.268 113 L HN 0.912 nan 8.230 nan 0.000 0.407 114 T N 5.735 120.313 114.554 0.039 0.000 2.792 114 T HA 0.543 4.883 4.350 -0.017 0.000 0.280 114 T C -0.478 174.269 174.700 0.079 0.000 0.990 114 T CA -0.375 61.758 62.100 0.054 0.000 0.960 114 T CB 1.287 70.185 68.868 0.050 0.000 0.939 114 T HN 0.380 nan 8.240 nan 0.000 0.439 115 L N 3.108 124.398 121.223 0.111 0.000 2.295 115 L HA 0.588 4.918 4.340 -0.017 0.000 0.285 115 L C 0.147 177.238 176.870 0.368 0.000 1.035 115 L CA -0.715 54.259 54.840 0.223 0.000 0.806 115 L CB 1.458 43.603 42.059 0.142 0.000 1.214 115 L HN 0.579 nan 8.230 nan 0.000 0.426 116 T N 3.528 118.270 114.554 0.313 0.000 2.812 116 T HA 0.372 4.712 4.350 -0.017 0.000 0.282 116 T C -0.467 174.092 174.700 -0.234 0.000 0.990 116 T CA -0.497 61.662 62.100 0.097 0.000 0.960 116 T CB 1.916 70.781 68.868 -0.005 0.000 0.948 116 T HN 0.259 nan 8.240 nan 0.000 0.438 117 L N 3.587 124.359 121.223 -0.751 0.000 2.410 117 L HA 0.650 4.980 4.340 -0.017 0.000 0.273 117 L C 0.460 176.869 176.870 -0.768 0.000 1.152 117 L CA 0.790 54.835 54.840 -1.325 0.000 0.855 117 L CB -0.122 41.020 42.059 -1.528 0.000 1.129 117 L HN 0.820 nan 8.230 nan 0.000 0.463 118 G N 2.514 110.918 108.800 -0.661 0.000 2.766 118 G HA2 0.350 4.300 3.960 -0.017 0.000 0.288 118 G HA3 0.350 4.300 3.960 -0.017 0.000 0.288 118 G C -0.117 174.566 174.900 -0.362 0.000 1.408 118 G CA -0.186 44.655 45.100 -0.432 0.000 0.852 118 G HN 0.686 nan 8.290 nan 0.000 0.487 119 N N -2.163 116.401 118.700 -0.226 0.000 2.828 119 N HA -0.204 4.526 4.740 -0.017 0.000 0.248 119 N C 1.448 176.909 175.510 -0.082 0.000 1.044 119 N CA 1.979 54.959 53.050 -0.116 0.000 0.851 119 N CB -1.037 37.417 38.487 -0.055 0.000 1.136 119 N HN 1.025 nan 8.380 nan 0.000 0.572 120 A N 0.070 122.757 122.820 -0.222 0.000 2.119 120 A HA -0.078 4.232 4.320 -0.017 0.000 0.217 120 A C 1.397 179.027 177.584 0.078 0.000 1.153 120 A CA 1.591 53.525 52.037 -0.171 0.000 0.692 120 A CB -0.149 18.508 19.000 -0.572 0.000 0.799 120 A HN 0.571 nan 8.150 nan 0.000 0.458 121 D N -1.662 118.755 120.400 0.027 0.000 2.402 121 D HA 0.149 4.779 4.640 -0.017 0.000 0.216 121 D C 0.852 177.176 176.300 0.040 0.000 1.128 121 D CA 0.181 54.212 54.000 0.053 0.000 0.833 121 D CB 0.169 40.989 40.800 0.033 0.000 0.971 121 D HN 0.412 nan 8.370 nan 0.000 0.503 122 K N -0.721 119.704 120.400 0.041 0.000 2.493 122 K HA 0.440 4.750 4.320 -0.017 0.000 0.201 122 K C 1.004 177.630 176.600 0.042 0.000 1.355 122 K CA 0.391 56.696 56.287 0.030 0.000 0.953 122 K CB 1.835 34.340 32.500 0.009 0.000 1.316 122 K HN 0.141 nan 8.250 nan 0.000 0.522 123 G N 0.148 108.987 108.800 0.065 0.000 2.562 123 G HA2 0.154 4.104 3.960 -0.017 0.000 0.190 123 G HA3 0.154 4.104 3.960 -0.017 0.000 0.190 123 G C -1.298 173.663 174.900 0.101 0.000 1.196 123 G CA -0.680 44.458 45.100 0.063 0.000 0.986 123 G HN -0.045 nan 8.290 nan 0.000 0.512 124 S N 0.462 116.202 115.700 0.068 0.000 2.549 124 S HA 0.307 4.767 4.470 -0.017 0.000 0.283 124 S C -0.212 174.486 174.600 0.163 0.000 1.320 124 S CA -0.179 58.061 58.200 0.066 0.000 1.058 124 S CB -0.011 63.209 63.200 0.032 0.000 0.882 124 S HN 0.292 nan 8.310 nan 0.000 0.498 125 Y N 1.944 122.225 120.300 -0.032 0.000 2.597 125 Y HA 0.116 4.654 4.550 -0.019 0.000 0.336 125 Y C 1.646 177.477 175.900 -0.115 0.000 1.216 125 Y CA -0.563 57.465 58.100 -0.121 0.000 1.463 125 Y CB 0.419 38.801 38.460 -0.130 0.000 1.303 125 Y HN 0.587 nan 8.280 nan 0.000 0.576 126 T N -0.821 113.680 114.554 -0.087 0.000 2.932 126 T HA 0.507 4.847 4.350 -0.017 0.000 0.289 126 T C -1.308 173.233 174.700 -0.265 0.000 1.039 126 T CA -0.915 61.146 62.100 -0.065 0.000 1.024 126 T CB 1.538 70.380 68.868 -0.042 0.000 1.090 126 T HN 0.575 nan 8.240 nan 0.000 0.496 127 W N 0.908 122.208 121.300 -0.000 0.000 2.543 127 W HA 0.650 5.318 4.660 0.014 0.000 0.318 127 W C -0.153 176.358 176.519 -0.014 0.000 1.002 127 W CA -0.895 56.441 57.345 -0.015 0.000 1.302 127 W CB 1.464 30.923 29.460 -0.001 0.000 1.299 127 W HN 1.065 nan 8.180 nan 0.000 0.424 128 A N 2.419 125.330 122.820 0.151 0.000 2.331 128 A HA 0.582 4.892 4.320 -0.017 0.000 0.283 128 A C -0.466 177.186 177.584 0.114 0.000 1.142 128 A CA -0.362 51.731 52.037 0.094 0.000 0.812 128 A CB 0.611 19.629 19.000 0.029 0.000 1.074 128 A HN 0.739 nan 8.150 nan 0.000 0.497 129 c N 3.148 121.799 118.600 0.085 0.000 2.329 129 c HA 0.870 5.430 4.570 -0.017 0.000 0.329 129 c C 0.555 174.675 174.090 0.049 0.000 1.275 129 c CA 0.487 56.859 56.329 0.071 0.000 1.726 129 c CB -0.170 42.374 42.510 0.058 0.000 2.291 129 c HN 1.088 nan 8.230 nan 0.000 0.514 130 T N 2.236 116.818 114.554 0.046 0.000 2.865 130 T HA 0.816 5.156 4.350 -0.017 0.000 0.294 130 T C -0.657 174.063 174.700 0.035 0.000 1.119 130 T CA -0.596 61.524 62.100 0.035 0.000 1.007 130 T CB 1.675 70.560 68.868 0.029 0.000 1.225 130 T HN 0.984 nan 8.240 nan 0.000 0.515 131 S N -0.681 115.038 115.700 0.031 0.000 2.552 131 S HA 0.379 4.839 4.470 -0.017 0.000 0.272 131 S C -0.239 174.381 174.600 0.033 0.000 1.150 131 S CA -0.430 57.790 58.200 0.034 0.000 0.849 131 S CB 1.045 64.269 63.200 0.039 0.000 1.113 131 S HN 1.046 nan 8.310 nan 0.000 0.458 132 N N 1.864 120.583 118.700 0.033 0.000 2.270 132 N HA 0.328 5.058 4.740 -0.017 0.000 0.198 132 N C 0.496 176.032 175.510 0.043 0.000 1.117 132 N CA -0.386 52.683 53.050 0.032 0.000 0.845 132 N CB 0.397 38.899 38.487 0.026 0.000 0.980 132 N HN 0.531 nan 8.380 nan 0.000 0.486 133 A N 0.654 123.507 122.820 0.055 0.000 2.287 133 A HA 0.110 4.420 4.320 -0.017 0.000 0.273 133 A C -0.027 177.621 177.584 0.106 0.000 1.091 133 A CA -0.520 51.571 52.037 0.090 0.000 0.817 133 A CB 0.374 19.435 19.000 0.102 0.000 1.069 133 A HN 0.355 nan 8.150 nan 0.000 0.492 134 D N 0.087 120.586 120.400 0.165 0.000 2.414 134 D HA -0.037 4.593 4.640 -0.017 0.000 0.242 134 D C 0.501 176.820 176.300 0.032 0.000 1.129 134 D CA -0.138 53.915 54.000 0.089 0.000 0.885 134 D CB 0.546 41.392 40.800 0.076 0.000 1.198 134 D HN 0.448 nan 8.370 nan 0.000 0.437 135 N N 2.824 121.510 118.700 -0.023 0.000 2.258 135 N HA -0.210 4.520 4.740 -0.017 0.000 0.187 135 N C 1.596 177.043 175.510 -0.106 0.000 1.012 135 N CA 0.918 53.943 53.050 -0.041 0.000 0.870 135 N CB -0.155 38.308 38.487 -0.039 0.000 0.977 135 N HN 0.634 nan 8.380 nan 0.000 0.434 136 K N -0.263 119.991 120.400 -0.243 0.000 2.280 136 K HA -0.131 4.179 4.320 -0.017 0.000 0.202 136 K C 0.828 177.182 176.600 -0.411 0.000 1.047 136 K CA 1.139 57.200 56.287 -0.377 0.000 0.942 136 K CB -0.296 31.886 32.500 -0.530 0.000 0.739 136 K HN 0.319 nan 8.250 nan 0.000 0.457 137 Y N 0.942 121.235 120.300 -0.012 0.000 2.458 137 Y HA 0.302 4.839 4.550 -0.021 0.000 0.256 137 Y C 0.611 176.500 175.900 -0.018 0.000 1.159 137 Y CA -0.828 57.261 58.100 -0.017 0.000 1.261 137 Y CB 0.553 39.003 38.460 -0.017 0.000 1.119 137 Y HN -0.120 nan 8.280 nan 0.000 0.524 138 L N 1.202 122.475 121.223 0.083 0.000 2.344 138 L HA 0.421 4.751 4.340 -0.017 0.000 0.272 138 L C -2.301 174.585 176.870 0.027 0.000 1.035 138 L CA -2.322 52.553 54.840 0.057 0.000 0.807 138 L CB 1.094 43.179 42.059 0.044 0.000 1.237 138 L HN -0.191 nan 8.230 nan 0.000 0.442 139 P HA 0.053 nan 4.420 nan 0.000 0.268 139 P C 0.397 177.702 177.300 0.009 0.000 1.208 139 P CA 0.013 63.120 63.100 0.013 0.000 0.777 139 P CB 0.546 32.255 31.700 0.015 0.000 0.875 140 K N 1.108 121.511 120.400 0.003 0.000 2.113 140 K HA -0.186 4.124 4.320 -0.017 0.000 0.208 140 K C 1.748 178.352 176.600 0.007 0.000 1.047 140 K CA 2.628 58.915 56.287 0.001 0.000 0.928 140 K CB -2.183 30.316 32.500 -0.002 0.000 0.716 140 K HN 0.747 nan 8.250 nan 0.000 0.446 141 T N -3.121 111.440 114.554 0.012 0.000 3.163 141 T HA -0.017 4.323 4.350 -0.017 0.000 0.260 141 T C 1.736 176.450 174.700 0.022 0.000 1.156 141 T CA 1.045 63.156 62.100 0.018 0.000 1.072 141 T CB -0.862 68.021 68.868 0.024 0.000 0.937 141 T HN 0.457 nan 8.240 nan 0.000 0.528 142 c N 1.072 119.684 118.600 0.021 0.000 3.038 142 c HA 0.359 4.919 4.570 -0.017 0.000 0.279 142 c C 0.915 175.017 174.090 0.020 0.000 1.276 142 c CA -0.867 55.477 56.329 0.025 0.000 1.697 142 c CB -0.957 41.571 42.510 0.029 0.000 2.032 142 c HN 0.601 nan 8.230 nan 0.000 0.636 143 Q N 1.663 121.471 119.800 0.012 0.000 2.259 143 Q HA 0.368 4.698 4.340 -0.017 0.000 0.246 143 Q C 0.515 176.518 176.000 0.005 0.000 0.920 143 Q CA 0.125 55.932 55.803 0.006 0.000 0.895 143 Q CB 1.234 29.970 28.738 -0.003 0.000 1.220 143 Q HN 0.548 nan 8.270 nan 0.000 0.439 144 T N -1.714 112.842 114.554 0.004 0.000 2.788 144 T HA 0.599 4.939 4.350 -0.017 0.000 0.287 144 T C -0.242 174.456 174.700 -0.003 0.000 1.007 144 T CA -0.855 61.246 62.100 0.002 0.000 1.005 144 T CB 1.069 69.938 68.868 0.003 0.000 1.012 144 T HN 0.598 nan 8.240 nan 0.000 0.530 145 A N 1.221 124.039 122.820 -0.003 0.000 2.330 145 A HA 0.651 4.961 4.320 -0.017 0.000 0.313 145 A C 0.059 177.640 177.584 -0.005 0.000 1.124 145 A CA -0.816 51.218 52.037 -0.005 0.000 0.774 145 A CB 1.075 20.072 19.000 -0.004 0.000 1.198 145 A HN 0.849 nan 8.150 nan 0.000 0.465 146 T N 2.363 116.913 114.554 -0.007 0.000 2.797 146 T HA 0.705 5.045 4.350 -0.017 0.000 0.279 146 T C 0.093 174.790 174.700 -0.006 0.000 0.991 146 T CA -0.149 61.947 62.100 -0.006 0.000 0.979 146 T CB 1.296 70.159 68.868 -0.008 0.000 0.943 146 T HN 0.964 nan 8.240 nan 0.000 0.444 147 T N -0.732 113.819 114.554 -0.005 0.000 2.906 147 T HA 0.719 5.059 4.350 -0.017 0.000 0.295 147 T C 0.287 174.984 174.700 -0.004 0.000 1.075 147 T CA -0.974 61.123 62.100 -0.005 0.000 1.005 147 T CB 1.380 70.246 68.868 -0.005 0.000 1.136 147 T HN 0.577 nan 8.240 nan 0.000 0.498 148 T N -0.045 114.506 114.554 -0.004 0.000 2.828 148 T HA 0.591 4.931 4.350 -0.017 0.000 0.290 148 T C 0.459 175.157 174.700 -0.003 0.000 1.019 148 T CA -0.365 61.733 62.100 -0.004 0.000 1.031 148 T CB 0.565 69.431 68.868 -0.004 0.000 1.001 148 T HN 1.122 nan 8.240 nan 0.000 0.531 149 T N -0.919 113.633 114.554 -0.003 0.000 2.924 149 T HA 0.722 5.062 4.350 -0.017 0.000 0.291 149 T C -2.266 172.432 174.700 -0.002 0.000 1.045 149 T CA -1.314 60.784 62.100 -0.003 0.000 1.015 149 T CB 0.032 68.899 68.868 -0.002 0.000 1.103 149 T HN 0.684 nan 8.240 nan 0.000 0.496 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 150 P CB 0.000 31.699 31.700 -0.002 0.000 0.726