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 1v9o_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLIVAIVRP EKLNEVLKAL FQAEVRGLTL SRVQGHXXXX XXXXXXXXXX DATA SEQUENCE XXXXLHEKVR LEIGVSEPFV KPTVEAILKA ARTGEVGDGK IFVLPVEKVY DATA SEQUENCE RIRTGEED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 K N 1.526 121.945 120.400 0.031 0.000 2.435 2 K HA 0.755 5.073 4.320 -0.004 0.000 0.251 2 K C -1.614 175.009 176.600 0.039 0.000 0.954 2 K CA -0.846 55.464 56.287 0.037 0.000 0.820 2 K CB 2.884 35.411 32.500 0.046 0.000 1.292 2 K HN 0.665 nan 8.250 nan 0.000 0.436 3 L N 2.886 124.135 121.223 0.044 0.000 2.319 3 L HA 0.502 4.840 4.340 -0.004 0.000 0.281 3 L C -0.926 175.982 176.870 0.063 0.000 1.005 3 L CA -0.324 54.543 54.840 0.045 0.000 0.828 3 L CB 0.724 42.804 42.059 0.036 0.000 1.227 3 L HN 0.523 nan 8.230 nan 0.000 0.415 4 I N 5.619 126.228 120.570 0.066 0.000 2.342 4 I HA 0.365 4.533 4.170 -0.004 0.000 0.291 4 I C -0.637 175.536 176.117 0.094 0.000 1.010 4 I CA -0.674 60.677 61.300 0.085 0.000 1.308 4 I CB 1.523 39.566 38.000 0.072 0.000 1.400 4 I HN 0.246 nan 8.210 nan 0.000 0.488 5 V N 6.324 126.324 119.914 0.143 0.000 2.376 5 V HA 0.642 4.760 4.120 -0.004 0.000 0.287 5 V C 0.095 176.316 176.094 0.212 0.000 1.015 5 V CA -0.457 61.935 62.300 0.154 0.000 0.834 5 V CB 1.355 33.261 31.823 0.139 0.000 1.001 5 V HN 0.826 nan 8.190 nan 0.000 0.428 6 A N 6.409 129.312 122.820 0.139 0.000 2.350 6 A HA 0.914 5.231 4.320 -0.004 0.000 0.324 6 A C -0.910 176.738 177.584 0.107 0.000 1.118 6 A CA -0.557 51.549 52.037 0.115 0.000 0.783 6 A CB 1.154 20.194 19.000 0.066 0.000 1.236 6 A HN 0.583 nan 8.150 nan 0.000 0.457 7 I N 3.571 124.204 120.570 0.105 0.000 2.355 7 I HA 0.459 4.627 4.170 -0.004 0.000 0.288 7 I C 0.098 176.249 176.117 0.057 0.000 0.999 7 I CA -0.382 60.973 61.300 0.092 0.000 1.163 7 I CB 0.725 38.799 38.000 0.125 0.000 1.316 7 I HN 0.561 nan 8.210 nan 0.000 0.454 8 V N 4.636 124.578 119.914 0.046 0.000 3.126 8 V HA 0.660 4.778 4.120 -0.004 0.000 0.314 8 V C 0.045 176.155 176.094 0.026 0.000 1.138 8 V CA -1.297 61.021 62.300 0.030 0.000 1.034 8 V CB 2.082 33.920 31.823 0.026 0.000 1.075 8 V HN 0.645 nan 8.190 nan 0.000 0.442 9 R N 1.819 122.328 120.500 0.015 0.000 2.491 9 R HA 0.294 4.632 4.340 -0.004 0.000 0.283 9 R C -1.880 174.427 176.300 0.012 0.000 1.072 9 R CA -1.095 55.010 56.100 0.009 0.000 1.048 9 R CB 0.693 30.990 30.300 -0.006 0.000 0.983 9 R HN 0.566 nan 8.270 nan 0.000 0.450 10 P HA -0.238 nan 4.420 nan 0.000 0.216 10 P C 0.759 178.064 177.300 0.008 0.000 1.150 10 P CA 1.229 64.338 63.100 0.014 0.000 0.843 10 P CB 0.182 31.892 31.700 0.017 0.000 0.787 11 E N -0.153 120.048 120.200 0.003 0.000 2.333 11 E HA -0.166 4.182 4.350 -0.004 0.000 0.198 11 E C 1.069 177.669 176.600 -0.000 0.000 1.007 11 E CA 1.163 57.562 56.400 -0.001 0.000 0.845 11 E CB -0.653 29.043 29.700 -0.007 0.000 0.766 11 E HN 0.275 nan 8.360 nan 0.000 0.507 12 K N 0.310 120.711 120.400 0.002 0.000 2.358 12 K HA 0.145 4.463 4.320 -0.004 0.000 0.197 12 K C 1.865 178.470 176.600 0.009 0.000 1.025 12 K CA -0.202 56.088 56.287 0.004 0.000 1.104 12 K CB 0.037 32.539 32.500 0.003 0.000 0.855 12 K HN 0.081 nan 8.250 nan 0.000 0.531 13 L N 2.439 123.669 121.223 0.011 0.000 1.990 13 L HA -0.216 4.122 4.340 -0.004 0.000 0.213 13 L C 1.529 178.407 176.870 0.014 0.000 1.072 13 L CA 1.919 56.768 54.840 0.016 0.000 0.755 13 L CB -0.693 41.375 42.059 0.016 0.000 0.889 13 L HN 0.129 nan 8.230 nan 0.000 0.432 14 N N -0.128 118.576 118.700 0.007 0.000 2.061 14 N HA -0.267 4.471 4.740 -0.004 0.000 0.193 14 N C 1.851 177.363 175.510 0.004 0.000 1.030 14 N CA 1.766 54.817 53.050 0.001 0.000 0.856 14 N CB -0.297 38.187 38.487 -0.006 0.000 1.023 14 N HN 0.609 nan 8.380 nan 0.000 0.424 15 E N 0.733 120.937 120.200 0.006 0.000 2.077 15 E HA -0.110 4.238 4.350 -0.004 0.000 0.193 15 E C 1.865 178.478 176.600 0.022 0.000 0.989 15 E CA 0.814 57.220 56.400 0.010 0.000 0.800 15 E CB 0.165 29.869 29.700 0.008 0.000 0.746 15 E HN 0.016 nan 8.360 nan 0.000 0.452 16 V N 1.326 121.255 119.914 0.024 0.000 2.295 16 V HA -0.283 3.835 4.120 -0.004 0.000 0.246 16 V C 2.483 178.607 176.094 0.049 0.000 1.049 16 V CA 1.644 63.965 62.300 0.034 0.000 1.024 16 V CB -0.475 31.367 31.823 0.031 0.000 0.648 16 V HN 0.356 nan 8.190 nan 0.000 0.447 17 L N -0.182 121.068 121.223 0.046 0.000 2.042 17 L HA -0.239 4.099 4.340 -0.004 0.000 0.210 17 L C 2.604 179.528 176.870 0.090 0.000 1.076 17 L CA 2.055 56.934 54.840 0.064 0.000 0.749 17 L CB -0.644 41.442 42.059 0.044 0.000 0.893 17 L HN 0.345 nan 8.230 nan 0.000 0.432 18 K N 0.401 120.832 120.400 0.053 0.000 2.057 18 K HA -0.205 4.113 4.320 -0.004 0.000 0.207 18 K C 2.148 178.819 176.600 0.118 0.000 1.049 18 K CA 1.419 57.738 56.287 0.053 0.000 0.931 18 K CB -0.099 32.405 32.500 0.006 0.000 0.714 18 K HN 0.263 nan 8.250 nan 0.000 0.440 19 A N 1.310 124.183 122.820 0.088 0.000 1.902 19 A HA -0.129 4.189 4.320 -0.004 0.000 0.217 19 A C 2.135 179.786 177.584 0.113 0.000 1.181 19 A CA 1.348 53.438 52.037 0.089 0.000 0.623 19 A CB -0.603 18.432 19.000 0.059 0.000 0.818 19 A HN 0.328 nan 8.150 nan 0.000 0.443 20 L N -2.203 119.090 121.223 0.117 0.000 2.017 20 L HA -0.151 4.187 4.340 -0.004 0.000 0.208 20 L C 2.473 179.425 176.870 0.137 0.000 1.073 20 L CA 1.652 56.560 54.840 0.113 0.000 0.745 20 L CB -0.566 41.550 42.059 0.096 0.000 0.894 20 L HN 0.499 nan 8.230 nan 0.000 0.432 21 F N 0.718 120.685 119.950 0.027 0.000 2.095 21 F HA -0.279 4.246 4.527 -0.004 0.000 0.298 21 F C 2.752 178.572 175.800 0.034 0.000 1.104 21 F CA 1.608 59.622 58.000 0.024 0.000 1.232 21 F CB -0.233 38.776 39.000 0.015 0.000 0.987 21 F HN 0.073 nan 8.300 nan 0.000 0.475 22 Q N 0.361 120.356 119.800 0.324 0.000 2.135 22 Q HA -0.156 4.181 4.340 -0.004 0.000 0.204 22 Q C 2.239 178.289 176.000 0.084 0.000 0.981 22 Q CA 1.534 57.461 55.803 0.205 0.000 0.856 22 Q CB -1.064 27.770 28.738 0.160 0.000 0.902 22 Q HN 0.531 nan 8.270 nan 0.000 0.425 23 A N 0.418 123.286 122.820 0.080 0.000 2.252 23 A HA -0.009 4.308 4.320 -0.004 0.000 0.207 23 A C 0.207 177.861 177.584 0.116 0.000 1.194 23 A CA 0.473 52.560 52.037 0.082 0.000 0.809 23 A CB -0.211 18.846 19.000 0.095 0.000 0.814 23 A HN 0.462 nan 8.150 nan 0.000 0.482 24 E N -2.268 117.934 120.200 0.002 0.000 3.413 24 E HA -0.134 4.214 4.350 -0.004 0.000 0.300 24 E C -0.607 175.937 176.600 -0.094 0.000 0.891 24 E CA 0.537 56.904 56.400 -0.056 0.000 1.050 24 E CB -2.149 27.622 29.700 0.118 0.000 1.534 24 E HN 0.312 nan 8.360 nan 0.000 0.436 25 V N 0.953 120.831 119.914 -0.060 0.000 2.334 25 V HA 0.236 4.354 4.120 -0.004 0.000 0.267 25 V C 0.987 177.021 176.094 -0.101 0.000 1.040 25 V CA 0.106 62.350 62.300 -0.094 0.000 0.866 25 V CB 1.362 33.196 31.823 0.019 0.000 1.019 25 V HN 0.124 nan 8.190 nan 0.000 0.468 26 R N 3.291 123.704 120.500 -0.145 0.000 2.164 26 R HA 0.293 4.631 4.340 -0.004 0.000 0.198 26 R C 1.364 177.639 176.300 -0.042 0.000 1.028 26 R CA 0.666 56.715 56.100 -0.085 0.000 1.083 26 R CB 0.065 30.293 30.300 -0.120 0.000 1.026 26 R HN 0.766 nan 8.270 nan 0.000 0.514 27 G N 1.508 110.265 108.800 -0.072 0.000 2.354 27 G HA2 0.461 4.419 3.960 -0.004 0.000 0.266 27 G HA3 0.461 4.419 3.960 -0.004 0.000 0.266 27 G C -0.810 174.078 174.900 -0.021 0.000 1.242 27 G CA 0.026 45.100 45.100 -0.043 0.000 0.923 27 G HN 0.206 nan 8.290 nan 0.000 0.476 28 L N -0.295 120.929 121.223 0.000 0.000 2.710 28 L HA 0.840 5.178 4.340 -0.004 0.000 0.260 28 L C -0.517 176.363 176.870 0.018 0.000 0.993 28 L CA -0.922 53.925 54.840 0.013 0.000 0.877 28 L CB 1.499 43.572 42.059 0.023 0.000 1.461 28 L HN 0.260 nan 8.230 nan 0.000 0.413 29 T N 2.436 117.002 114.554 0.021 0.000 2.886 29 T HA 0.872 5.220 4.350 -0.004 0.000 0.292 29 T C -1.066 173.649 174.700 0.024 0.000 1.012 29 T CA -0.433 61.679 62.100 0.020 0.000 0.982 29 T CB 1.635 70.514 68.868 0.017 0.000 1.018 29 T HN 0.970 nan 8.240 nan 0.000 0.451 30 L N 0.449 121.686 121.223 0.023 0.000 2.393 30 L HA 1.021 5.359 4.340 -0.004 0.000 0.260 30 L C -0.435 176.448 176.870 0.022 0.000 1.002 30 L CA -0.753 54.103 54.840 0.026 0.000 0.818 30 L CB 2.165 44.240 42.059 0.028 0.000 1.369 30 L HN 0.661 nan 8.230 nan 0.000 0.412 31 S N 0.151 115.865 115.700 0.024 0.000 2.618 31 S HA 0.786 5.254 4.470 -0.004 0.000 0.277 31 S C -0.994 173.620 174.600 0.024 0.000 1.138 31 S CA -1.175 57.038 58.200 0.021 0.000 0.844 31 S CB 1.904 65.115 63.200 0.017 0.000 1.127 31 S HN 0.725 nan 8.310 nan 0.000 0.474 32 R N 0.959 121.472 120.500 0.022 0.000 2.312 32 R HA 0.743 5.080 4.340 -0.004 0.000 0.311 32 R C 0.010 176.325 176.300 0.025 0.000 1.004 32 R CA -0.542 55.572 56.100 0.024 0.000 0.902 32 R CB 1.047 31.360 30.300 0.021 0.000 1.073 32 R HN 0.812 nan 8.270 nan 0.000 0.457 33 V N -0.607 119.325 119.914 0.032 0.000 3.156 33 V HA 0.572 4.689 4.120 -0.004 0.000 0.310 33 V C -0.736 175.382 176.094 0.040 0.000 1.234 33 V CA -1.175 61.144 62.300 0.032 0.000 1.065 33 V CB 2.251 34.095 31.823 0.035 0.000 1.088 33 V HN 0.612 nan 8.190 nan 0.000 0.451 34 Q N -0.153 119.671 119.800 0.039 0.000 2.365 34 Q HA 0.788 5.126 4.340 -0.004 0.000 0.269 34 Q C -0.341 175.694 176.000 0.059 0.000 1.061 34 Q CA -0.288 55.542 55.803 0.045 0.000 0.816 34 Q CB 2.344 31.099 28.738 0.027 0.000 1.325 34 Q HN 1.249 nan 8.270 nan 0.000 0.446 35 G N 0.421 109.269 108.800 0.080 0.000 2.672 35 G HA2 0.484 4.442 3.960 -0.004 0.000 0.292 35 G HA3 0.484 4.442 3.960 -0.004 0.000 0.292 35 G C -1.814 173.170 174.900 0.140 0.000 1.375 35 G CA -0.107 45.057 45.100 0.106 0.000 0.890 35 G HN 0.521 nan 8.290 nan 0.000 0.476 56 H N 0.692 119.778 119.070 0.027 0.000 2.821 56 H HA 0.458 5.012 4.556 -0.003 0.000 0.373 56 H C -0.765 174.574 175.328 0.018 0.000 1.165 56 H CA -0.822 55.233 56.048 0.012 0.000 1.154 56 H CB 2.566 32.325 29.762 -0.006 0.000 1.765 56 H HN 0.702 nan 8.280 nan 0.000 0.549 57 E N 2.481 122.767 120.200 0.144 0.000 2.373 57 E HA 0.282 4.630 4.350 -0.004 0.000 0.267 57 E C -0.618 176.027 176.600 0.076 0.000 1.032 57 E CA -0.381 56.069 56.400 0.084 0.000 0.889 57 E CB 0.992 30.729 29.700 0.061 0.000 0.984 57 E HN 0.262 nan 8.360 nan 0.000 0.425 58 K N 1.926 122.363 120.400 0.061 0.000 2.495 58 K HA 0.461 4.779 4.320 -0.004 0.000 0.268 58 K C -1.247 175.380 176.600 0.045 0.000 1.008 58 K CA -1.033 55.286 56.287 0.053 0.000 0.882 58 K CB 2.272 34.810 32.500 0.064 0.000 1.443 58 K HN 0.428 nan 8.250 nan 0.000 0.447 59 V N 1.353 121.292 119.914 0.042 0.000 2.495 59 V HA 0.464 4.582 4.120 -0.004 0.000 0.298 59 V C -0.130 175.991 176.094 0.046 0.000 1.031 59 V CA -0.879 61.444 62.300 0.038 0.000 0.871 59 V CB 1.771 33.613 31.823 0.032 0.000 0.988 59 V HN 0.580 nan 8.190 nan 0.000 0.432 60 R N 4.195 124.721 120.500 0.045 0.000 2.295 60 R HA 0.697 5.035 4.340 -0.004 0.000 0.324 60 R C -1.782 174.546 176.300 0.047 0.000 0.968 60 R CA -0.603 55.528 56.100 0.052 0.000 0.837 60 R CB 1.033 31.361 30.300 0.047 0.000 1.133 60 R HN 0.591 nan 8.270 nan 0.000 0.450 61 L N 3.373 124.628 121.223 0.054 0.000 2.329 61 L HA 0.444 4.782 4.340 -0.004 0.000 0.279 61 L C -0.373 176.529 176.870 0.052 0.000 1.014 61 L CA -0.252 54.617 54.840 0.048 0.000 0.814 61 L CB 2.012 44.100 42.059 0.048 0.000 1.257 61 L HN 0.595 nan 8.230 nan 0.000 0.424 62 E N 4.334 124.559 120.200 0.042 0.000 2.185 62 E HA 0.577 4.925 4.350 -0.004 0.000 0.261 62 E C -1.210 175.410 176.600 0.034 0.000 0.879 62 E CA -0.322 56.102 56.400 0.040 0.000 0.756 62 E CB 2.166 31.884 29.700 0.030 0.000 1.152 62 E HN 0.411 nan 8.360 nan 0.000 0.416 63 I N 2.003 122.595 120.570 0.037 0.000 2.439 63 I HA 0.329 4.497 4.170 -0.004 0.000 0.283 63 I C 0.377 176.507 176.117 0.023 0.000 1.023 63 I CA -0.860 60.456 61.300 0.026 0.000 1.100 63 I CB 1.942 39.961 38.000 0.032 0.000 1.238 63 I HN 0.490 nan 8.210 nan 0.000 0.445 64 G N 6.014 114.819 108.800 0.008 0.000 2.339 64 G HA2 0.561 4.518 3.960 -0.004 0.000 0.287 64 G HA3 0.561 4.518 3.960 -0.004 0.000 0.287 64 G C -0.350 174.543 174.900 -0.012 0.000 1.163 64 G CA -0.287 44.816 45.100 0.005 0.000 0.872 64 G HN 0.527 nan 8.290 nan 0.000 0.464 65 V N 0.206 120.125 119.914 0.008 0.000 3.007 65 V HA 0.866 4.983 4.120 -0.004 0.000 0.311 65 V C 0.207 176.327 176.094 0.043 0.000 1.120 65 V CA -0.688 61.619 62.300 0.011 0.000 0.980 65 V CB 1.417 33.285 31.823 0.075 0.000 1.033 65 V HN 1.017 nan 8.190 nan 0.000 0.429 66 S N 1.220 116.959 115.700 0.065 0.000 2.614 66 S HA 0.320 4.787 4.470 -0.004 0.000 0.265 66 S C 0.836 175.518 174.600 0.137 0.000 1.303 66 S CA -0.074 58.182 58.200 0.093 0.000 1.000 66 S CB 0.968 64.237 63.200 0.115 0.000 0.935 66 S HN 0.847 nan 8.310 nan 0.000 0.551 67 E N 1.244 121.497 120.200 0.088 0.000 2.114 67 E HA -0.130 4.217 4.350 -0.004 0.000 0.199 67 E C -0.612 176.026 176.600 0.062 0.000 1.008 67 E CA 1.634 58.073 56.400 0.065 0.000 0.810 67 E CB -2.242 27.480 29.700 0.036 0.000 0.739 67 E HN 0.622 nan 8.360 nan 0.000 0.456 68 P HA -0.080 nan 4.420 nan 0.000 0.225 68 P C 0.798 178.009 177.300 -0.149 0.000 1.148 68 P CA 0.858 63.932 63.100 -0.043 0.000 0.779 68 P CB -0.127 31.538 31.700 -0.059 0.000 0.780 69 F N -2.161 117.784 119.950 -0.009 0.000 2.727 69 F HA 0.030 4.555 4.527 -0.004 0.000 0.302 69 F C 1.955 177.753 175.800 -0.004 0.000 1.097 69 F CA 0.110 58.104 58.000 -0.009 0.000 1.330 69 F CB -0.497 38.495 39.000 -0.012 0.000 1.084 69 F HN -0.295 nan 8.300 nan 0.000 0.578 70 V N -0.015 119.970 119.914 0.119 0.000 2.237 70 V HA -0.281 3.837 4.120 -0.004 0.000 0.245 70 V C 2.585 178.707 176.094 0.046 0.000 1.046 70 V CA 1.618 63.965 62.300 0.079 0.000 1.007 70 V CB -0.388 31.466 31.823 0.052 0.000 0.638 70 V HN 0.127 nan 8.190 nan 0.000 0.445 71 K N -0.276 120.130 120.400 0.010 0.000 2.032 71 K HA -0.149 4.169 4.320 -0.004 0.000 0.209 71 K C 0.364 176.962 176.600 -0.004 0.000 1.048 71 K CA 1.966 58.249 56.287 -0.006 0.000 0.927 71 K CB -1.913 30.570 32.500 -0.028 0.000 0.712 71 K HN 0.395 nan 8.250 nan 0.000 0.441 72 P HA -0.088 nan 4.420 nan 0.000 0.215 72 P C 1.273 178.604 177.300 0.052 0.000 1.153 72 P CA 1.524 64.619 63.100 -0.008 0.000 0.853 72 P CB -0.035 31.623 31.700 -0.070 0.000 0.788 73 T N -0.921 113.688 114.554 0.092 0.000 2.737 73 T HA -0.092 4.256 4.350 -0.004 0.000 0.265 73 T C 1.848 176.583 174.700 0.057 0.000 1.038 73 T CA 1.220 63.377 62.100 0.094 0.000 1.144 73 T CB -1.051 67.882 68.868 0.109 0.000 0.866 73 T HN -0.130 nan 8.240 nan 0.000 0.434 74 V N 1.712 121.652 119.914 0.043 0.000 2.287 74 V HA -0.203 3.914 4.120 -0.004 0.000 0.248 74 V C 2.489 178.592 176.094 0.015 0.000 1.053 74 V CA 1.780 64.094 62.300 0.024 0.000 1.027 74 V CB -0.626 31.204 31.823 0.013 0.000 0.646 74 V HN 0.562 nan 8.190 nan 0.000 0.447 75 E N 0.175 120.382 120.200 0.013 0.000 2.110 75 E HA -0.176 4.172 4.350 -0.004 0.000 0.193 75 E C 2.338 178.947 176.600 0.015 0.000 0.988 75 E CA 1.199 57.603 56.400 0.008 0.000 0.804 75 E CB -0.353 29.348 29.700 0.001 0.000 0.745 75 E HN 0.609 nan 8.360 nan 0.000 0.458 76 A N 1.281 124.118 122.820 0.028 0.000 1.908 76 A HA -0.202 4.116 4.320 -0.004 0.000 0.218 76 A C 2.177 179.779 177.584 0.031 0.000 1.181 76 A CA 1.268 53.327 52.037 0.036 0.000 0.627 76 A CB -0.588 18.445 19.000 0.054 0.000 0.818 76 A HN 0.141 nan 8.150 nan 0.000 0.445 77 I N -0.539 120.048 120.570 0.029 0.000 2.233 77 I HA -0.218 3.950 4.170 -0.004 0.000 0.243 77 I C 2.392 178.516 176.117 0.011 0.000 1.093 77 I CA 0.904 62.218 61.300 0.023 0.000 1.380 77 I CB -0.384 37.631 38.000 0.025 0.000 1.067 77 I HN 0.279 nan 8.210 nan 0.000 0.413 78 L N 0.644 121.869 121.223 0.004 0.000 2.013 78 L HA -0.278 4.060 4.340 -0.004 0.000 0.212 78 L C 2.587 179.456 176.870 -0.002 0.000 1.073 78 L CA 1.801 56.638 54.840 -0.005 0.000 0.753 78 L CB -0.612 41.442 42.059 -0.010 0.000 0.890 78 L HN 0.204 nan 8.230 nan 0.000 0.432 79 K N -0.263 120.139 120.400 0.003 0.000 2.057 79 K HA -0.090 4.228 4.320 -0.004 0.000 0.206 79 K C 2.157 178.760 176.600 0.006 0.000 1.050 79 K CA 1.365 57.655 56.287 0.004 0.000 0.935 79 K CB -0.277 32.227 32.500 0.007 0.000 0.715 79 K HN 0.284 nan 8.250 nan 0.000 0.439 80 A N 0.859 123.685 122.820 0.011 0.000 2.016 80 A HA 0.083 4.401 4.320 -0.004 0.000 0.217 80 A C 2.167 179.756 177.584 0.008 0.000 1.162 80 A CA 1.391 53.435 52.037 0.012 0.000 0.662 80 A CB -0.332 18.681 19.000 0.021 0.000 0.812 80 A HN 0.293 nan 8.150 nan 0.000 0.450 81 A N -0.727 122.097 122.820 0.007 0.000 2.132 81 A HA 0.205 4.523 4.320 -0.004 0.000 0.213 81 A C 1.403 178.985 177.584 -0.003 0.000 1.154 81 A CA 0.092 52.132 52.037 0.004 0.000 0.753 81 A CB -0.220 18.784 19.000 0.006 0.000 0.826 81 A HN 0.463 nan 8.150 nan 0.000 0.469 82 R N 0.546 121.043 120.500 -0.005 0.000 2.543 82 R HA 0.239 4.577 4.340 -0.004 0.000 0.277 82 R C 0.921 177.215 176.300 -0.010 0.000 1.074 82 R CA 1.055 57.149 56.100 -0.010 0.000 1.076 82 R CB 0.466 30.759 30.300 -0.010 0.000 0.993 82 R HN 0.308 nan 8.270 nan 0.000 0.459 83 T N -0.382 114.163 114.554 -0.014 0.000 2.969 83 T HA 0.240 4.588 4.350 -0.004 0.000 0.258 83 T C 1.173 175.863 174.700 -0.016 0.000 0.962 83 T CA 0.402 62.493 62.100 -0.015 0.000 0.903 83 T CB 0.687 69.543 68.868 -0.019 0.000 1.177 83 T HN 0.779 nan 8.240 nan 0.000 0.511 84 G N 0.932 109.722 108.800 -0.017 0.000 2.213 84 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.236 84 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.236 84 G C -0.222 174.667 174.900 -0.020 0.000 0.991 84 G CA 0.033 45.123 45.100 -0.017 0.000 0.629 84 G HN 0.656 nan 8.290 nan 0.000 0.517 85 E N 0.137 120.323 120.200 -0.024 0.000 2.231 85 E HA 0.606 4.954 4.350 -0.004 0.000 0.277 85 E C 0.694 177.275 176.600 -0.032 0.000 0.999 85 E CA -0.579 55.804 56.400 -0.029 0.000 0.827 85 E CB 1.762 31.440 29.700 -0.037 0.000 1.101 85 E HN 0.269 nan 8.360 nan 0.000 0.393 86 V N 2.780 122.674 119.914 -0.032 0.000 2.644 86 V HA 0.231 4.348 4.120 -0.004 0.000 0.305 86 V C 1.437 177.506 176.094 -0.042 0.000 1.053 86 V CA 2.098 64.380 62.300 -0.031 0.000 1.186 86 V CB 0.364 32.170 31.823 -0.028 0.000 0.895 86 V HN 0.973 nan 8.190 nan 0.000 0.490 87 G N 3.675 112.456 108.800 -0.032 0.000 2.192 87 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.193 87 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.193 87 G C 0.402 175.289 174.900 -0.021 0.000 0.999 87 G CA 0.183 45.264 45.100 -0.032 0.000 0.659 87 G HN 0.679 nan 8.290 nan 0.000 0.503 88 D N 0.829 121.217 120.400 -0.020 0.000 2.263 88 D HA 0.357 4.994 4.640 -0.004 0.000 0.208 88 D C 1.799 178.096 176.300 -0.006 0.000 0.971 88 D CA 2.610 56.600 54.000 -0.015 0.000 0.867 88 D CB -0.029 40.760 40.800 -0.018 0.000 0.929 88 D HN 1.671 nan 8.370 nan 0.000 0.492 89 G N -0.708 108.091 108.800 -0.003 0.000 2.483 89 G HA2 -0.102 3.855 3.960 -0.004 0.000 0.521 89 G HA3 -0.102 3.855 3.960 -0.004 0.000 0.521 89 G C -0.900 173.983 174.900 -0.028 0.000 1.278 89 G CA -0.692 44.411 45.100 0.006 0.000 0.965 89 G HN 0.156 nan 8.290 nan 0.000 0.504 90 K N -1.134 119.241 120.400 -0.042 0.000 2.509 90 K HA 0.737 5.055 4.320 -0.004 0.000 0.266 90 K C -0.995 175.493 176.600 -0.188 0.000 0.987 90 K CA -0.894 55.289 56.287 -0.175 0.000 0.868 90 K CB 2.414 34.724 32.500 -0.317 0.000 1.421 90 K HN 0.491 nan 8.250 nan 0.000 0.444 91 I N 2.172 122.554 120.570 -0.314 0.000 2.468 91 I HA 0.340 4.508 4.170 -0.004 0.000 0.285 91 I C -1.196 174.746 176.117 -0.292 0.000 1.039 91 I CA -0.635 60.558 61.300 -0.177 0.000 1.074 91 I CB 0.932 38.885 38.000 -0.078 0.000 1.228 91 I HN 0.343 nan 8.210 nan 0.000 0.436 92 F N 5.358 125.319 119.950 0.019 0.000 2.422 92 F HA 0.542 5.067 4.527 -0.002 0.000 0.333 92 F C 0.176 175.988 175.800 0.019 0.000 1.095 92 F CA -0.943 57.068 58.000 0.018 0.000 1.038 92 F CB 1.701 40.712 39.000 0.017 0.000 1.156 92 F HN -0.008 nan 8.300 nan 0.000 0.483 93 V N 5.014 125.039 119.914 0.184 0.000 2.350 93 V HA 0.407 4.524 4.120 -0.004 0.000 0.285 93 V C -0.232 175.930 176.094 0.113 0.000 1.014 93 V CA -0.675 61.694 62.300 0.116 0.000 0.831 93 V CB 1.181 33.046 31.823 0.070 0.000 1.000 93 V HN 0.537 nan 8.190 nan 0.000 0.433 94 L N 6.567 127.845 121.223 0.093 0.000 2.331 94 L HA 0.604 4.942 4.340 -0.004 0.000 0.275 94 L C -2.521 174.376 176.870 0.046 0.000 1.022 94 L CA -2.033 52.847 54.840 0.065 0.000 0.812 94 L CB 2.124 44.212 42.059 0.047 0.000 1.257 94 L HN 0.362 nan 8.230 nan 0.000 0.435 95 P HA 0.194 nan 4.420 nan 0.000 0.275 95 P C -1.023 176.292 177.300 0.025 0.000 1.228 95 P CA -0.250 62.867 63.100 0.029 0.000 0.786 95 P CB 1.150 32.864 31.700 0.024 0.000 0.927 96 V N 3.062 122.989 119.914 0.021 0.000 2.531 96 V HA 0.153 4.271 4.120 -0.004 0.000 0.301 96 V C 1.020 177.122 176.094 0.014 0.000 1.034 96 V CA -0.239 62.073 62.300 0.020 0.000 0.865 96 V CB 1.610 33.444 31.823 0.019 0.000 0.995 96 V HN 0.573 nan 8.190 nan 0.000 0.424 97 E N 2.749 122.960 120.200 0.019 0.000 2.086 97 E HA 0.098 4.446 4.350 -0.004 0.000 0.190 97 E C -0.053 176.546 176.600 -0.002 0.000 0.975 97 E CA 0.726 57.134 56.400 0.013 0.000 0.813 97 E CB 0.425 30.140 29.700 0.024 0.000 0.768 97 E HN 0.549 nan 8.360 nan 0.000 0.457 98 K N 0.217 120.621 120.400 0.006 0.000 2.551 98 K HA 0.497 4.815 4.320 -0.004 0.000 0.269 98 K C -1.434 175.144 176.600 -0.037 0.000 0.949 98 K CA -0.530 55.722 56.287 -0.058 0.000 0.849 98 K CB 3.204 35.677 32.500 -0.044 0.000 1.411 98 K HN -0.208 nan 8.250 nan 0.000 0.432 99 V N 2.078 121.892 119.914 -0.166 0.000 2.760 99 V HA 0.469 4.587 4.120 -0.004 0.000 0.309 99 V C -1.611 174.364 176.094 -0.198 0.000 1.077 99 V CA -0.907 61.357 62.300 -0.060 0.000 0.910 99 V CB 1.367 33.165 31.823 -0.040 0.000 1.008 99 V HN 0.620 nan 8.190 nan 0.000 0.424 100 Y N 2.181 122.478 120.300 -0.005 0.000 2.446 100 Y HA 0.626 5.175 4.550 -0.003 0.000 0.345 100 Y C 0.441 176.336 175.900 -0.008 0.000 0.984 100 Y CA -0.969 57.128 58.100 -0.006 0.000 1.058 100 Y CB 1.936 40.394 38.460 -0.005 0.000 1.220 100 Y HN 0.412 nan 8.280 nan 0.000 0.455 101 R N 3.183 123.766 120.500 0.138 0.000 2.207 101 R HA 0.364 4.702 4.340 -0.004 0.000 0.334 101 R C 0.695 177.043 176.300 0.079 0.000 1.013 101 R CA -0.176 55.969 56.100 0.075 0.000 0.858 101 R CB 0.729 31.050 30.300 0.035 0.000 1.094 101 R HN 0.845 nan 8.270 nan 0.000 0.457 102 I N 2.023 122.627 120.570 0.058 0.000 2.208 102 I HA -0.331 3.836 4.170 -0.004 0.000 0.245 102 I C 2.708 178.841 176.117 0.027 0.000 1.097 102 I CA 1.280 62.602 61.300 0.036 0.000 1.363 102 I CB -0.258 37.754 38.000 0.019 0.000 1.051 102 I HN 0.621 nan 8.210 nan 0.000 0.413 103 R N 0.830 121.343 120.500 0.022 0.000 2.119 103 R HA -0.226 4.112 4.340 -0.004 0.000 0.246 103 R C 2.151 178.462 176.300 0.017 0.000 1.146 103 R CA 2.422 58.532 56.100 0.015 0.000 0.962 103 R CB -0.270 30.037 30.300 0.011 0.000 0.863 103 R HN 0.529 nan 8.270 nan 0.000 0.442 104 T N -4.689 109.880 114.554 0.025 0.000 3.001 104 T HA 0.224 4.572 4.350 -0.004 0.000 0.251 104 T C 1.203 175.926 174.700 0.037 0.000 1.040 104 T CA 0.502 62.617 62.100 0.025 0.000 0.985 104 T CB 0.838 69.719 68.868 0.022 0.000 1.011 104 T HN 0.409 nan 8.240 nan 0.000 0.509 105 G N 1.568 110.400 108.800 0.052 0.000 2.168 105 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.257 105 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.257 105 G C -0.285 174.687 174.900 0.119 0.000 0.997 105 G CA 0.377 45.520 45.100 0.071 0.000 0.708 105 G HN 0.694 nan 8.290 nan 0.000 0.520 106 E N -0.130 120.133 120.200 0.105 0.000 2.222 106 E HA 0.489 4.836 4.350 -0.004 0.000 0.267 106 E C -0.123 176.514 176.600 0.061 0.000 0.963 106 E CA -0.880 55.573 56.400 0.088 0.000 0.837 106 E CB 1.483 31.204 29.700 0.034 0.000 1.183 106 E HN 0.347 nan 8.360 nan 0.000 0.403 107 E N 2.306 122.474 120.200 -0.053 0.000 2.376 107 E HA -0.024 4.324 4.350 -0.004 0.000 0.266 107 E C -0.732 175.768 176.600 -0.167 0.000 1.009 107 E CA 0.340 56.567 56.400 -0.288 0.000 0.902 107 E CB 0.314 29.786 29.700 -0.380 0.000 0.972 107 E HN 0.369 nan 8.360 nan 0.000 0.439 108 D N 0.000 120.300 120.400 -0.166 0.000 6.856 108 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 108 D CA 0.000 53.944 54.000 -0.094 0.000 0.868 108 D CB 0.000 40.747 40.800 -0.089 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683