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 2j57_1_N DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.718 174.700 0.030 0.000 1.109 7 T CA 0.000 62.116 62.100 0.026 0.000 1.349 7 T CB 0.000 68.887 68.868 0.032 0.000 0.612 8 D N 4.321 124.740 120.400 0.032 0.000 2.380 8 D HA 0.393 5.033 4.640 -0.000 0.000 0.230 8 D C -0.791 175.536 176.300 0.044 0.000 1.154 8 D CA -2.100 51.919 54.000 0.033 0.000 0.859 8 D CB 1.641 42.457 40.800 0.027 0.000 1.045 8 D HN 0.295 nan 8.370 nan 0.000 0.495 9 P HA -0.022 nan 4.420 nan 0.000 0.226 9 P C 0.853 178.185 177.300 0.053 0.000 1.153 9 P CA 0.457 63.588 63.100 0.051 0.000 0.777 9 P CB 0.501 32.224 31.700 0.038 0.000 0.794 10 R N -0.502 120.024 120.500 0.043 0.000 2.317 10 R HA 0.330 4.670 4.340 -0.000 0.000 0.208 10 R C 0.966 177.295 176.300 0.048 0.000 0.914 10 R CA -0.149 55.975 56.100 0.040 0.000 1.060 10 R CB 0.128 30.445 30.300 0.028 0.000 1.015 10 R HN 0.126 nan 8.270 nan 0.000 0.498 11 A N 1.582 124.435 122.820 0.056 0.000 2.351 11 A HA 0.177 4.497 4.320 -0.000 0.000 0.257 11 A C -0.193 177.445 177.584 0.089 0.000 1.087 11 A CA -0.389 51.683 52.037 0.058 0.000 0.798 11 A CB 0.394 19.421 19.000 0.045 0.000 1.033 11 A HN 0.126 nan 8.150 nan 0.000 0.488 12 K N 1.636 122.086 120.400 0.084 0.000 2.485 12 K HA -0.015 4.305 4.320 -0.000 0.000 0.277 12 K C 0.156 176.861 176.600 0.175 0.000 0.990 12 K CA -0.173 56.188 56.287 0.124 0.000 0.994 12 K CB 0.365 32.915 32.500 0.083 0.000 0.906 12 K HN 0.760 nan 8.250 nan 0.000 0.488 13 W N 5.331 126.645 121.300 0.023 0.000 2.223 13 W HA 0.197 4.857 4.660 -0.000 0.000 0.334 13 W C -1.441 175.107 176.519 0.048 0.000 1.334 13 W CA -0.483 56.887 57.345 0.041 0.000 1.246 13 W CB 0.496 29.985 29.460 0.048 0.000 1.184 13 W HN 0.162 nan 8.180 nan 0.000 0.563 14 V N 9.080 128.640 119.914 -0.589 0.000 2.385 14 V HA 0.163 4.283 4.120 -0.000 0.000 0.277 14 V C -1.738 173.874 176.094 -0.802 0.000 1.012 14 V CA -1.522 60.474 62.300 -0.508 0.000 0.832 14 V CB 1.337 33.017 31.823 -0.239 0.000 1.028 14 V HN 0.427 nan 8.190 nan 0.000 0.436 15 P HA 0.408 nan 4.420 nan 0.000 0.275 15 P C -1.138 176.050 177.300 -0.186 0.000 1.228 15 P CA -0.279 62.497 63.100 -0.540 0.000 0.786 15 P CB 1.415 33.092 31.700 -0.038 0.000 0.927 16 Q N 0.358 120.118 119.800 -0.066 0.000 2.496 16 Q HA 0.571 4.911 4.340 -0.000 0.000 0.286 16 Q C -0.812 175.315 176.000 0.211 0.000 1.103 16 Q CA -0.513 55.318 55.803 0.046 0.000 0.813 16 Q CB 0.739 29.504 28.738 0.045 0.000 1.444 16 Q HN 0.164 nan 8.270 nan 0.000 0.443 17 D N -0.737 119.791 120.400 0.214 0.000 2.720 17 D HA 0.172 4.812 4.640 -0.000 0.000 0.285 17 D C -0.565 175.916 176.300 0.301 0.000 1.359 17 D CA -0.011 54.215 54.000 0.377 0.000 0.818 17 D CB 0.089 40.961 40.800 0.120 0.000 1.108 17 D HN 0.690 nan 8.370 nan 0.000 0.474 18 N N -0.763 118.081 118.700 0.240 0.000 2.159 18 N HA 0.063 4.803 4.740 -0.000 0.000 0.217 18 N C -0.627 174.926 175.510 0.071 0.000 1.223 18 N CA -0.246 52.880 53.050 0.126 0.000 0.896 18 N CB 1.356 39.887 38.487 0.073 0.000 1.064 18 N HN -0.071 nan 8.380 nan 0.000 0.518 19 D N 1.286 121.732 120.400 0.077 0.000 2.333 19 D HA 0.121 4.761 4.640 -0.000 0.000 0.225 19 D C 0.793 177.005 176.300 -0.147 0.000 1.345 19 D CA -0.568 53.413 54.000 -0.032 0.000 0.971 19 D CB 1.142 41.957 40.800 0.025 0.000 1.451 19 D HN 0.166 nan 8.370 nan 0.000 0.561 20 I N 0.238 120.556 120.570 -0.421 0.000 3.001 20 I HA -0.020 4.150 4.170 -0.000 0.000 0.268 20 I C 1.073 177.191 176.117 0.001 0.000 1.267 20 I CA 0.762 61.708 61.300 -0.589 0.000 1.472 20 I CB 0.066 37.636 38.000 -0.718 0.000 1.089 20 I HN 0.209 nan 8.210 nan 0.000 0.468 21 Q N 1.558 121.368 119.800 0.017 0.000 2.360 21 Q HA 0.390 4.730 4.340 -0.000 0.000 0.202 21 Q C 0.578 176.647 176.000 0.115 0.000 0.915 21 Q CA 0.097 55.942 55.803 0.069 0.000 0.943 21 Q CB 0.613 29.366 28.738 0.024 0.000 1.064 21 Q HN 0.682 nan 8.270 nan 0.000 0.511 22 A N -0.403 122.518 122.820 0.168 0.000 2.324 22 A HA 0.234 4.554 4.320 -0.000 0.000 0.330 22 A C 0.719 178.500 177.584 0.329 0.000 1.165 22 A CA -0.648 51.502 52.037 0.189 0.000 0.813 22 A CB 0.932 20.018 19.000 0.143 0.000 1.197 22 A HN 0.339 nan 8.150 nan 0.000 0.484 23 c N 0.701 119.470 118.600 0.282 0.000 2.437 23 c HA -0.054 4.516 4.570 -0.000 0.000 0.283 23 c C 1.726 176.127 174.090 0.518 0.000 1.424 23 c CA 1.213 57.759 56.329 0.361 0.000 1.782 23 c CB -1.218 41.437 42.510 0.241 0.000 1.833 23 c HN 0.927 nan 8.230 nan 0.000 0.532 24 D N -1.235 119.366 120.400 0.333 0.000 2.339 24 D HA -0.062 4.578 4.640 -0.000 0.000 0.217 24 D C 0.536 176.890 176.300 0.091 0.000 1.050 24 D CA -0.362 53.680 54.000 0.070 0.000 0.856 24 D CB -0.771 39.920 40.800 -0.182 0.000 0.922 24 D HN 0.495 nan 8.370 nan 0.000 0.518 25 Y N 2.671 123.061 120.300 0.149 0.000 2.810 25 Y HA -0.086 4.464 4.550 -0.000 0.000 0.332 25 Y C 1.722 177.676 175.900 0.091 0.000 1.243 25 Y CA -0.687 57.423 58.100 0.018 0.000 1.537 25 Y CB 0.489 38.837 38.460 -0.186 0.000 1.265 25 Y HN 0.177 nan 8.280 nan 0.000 0.572 26 W N 6.043 126.856 121.300 -0.811 0.000 2.392 26 W HA -0.136 4.524 4.660 -0.000 0.000 0.279 26 W C 0.835 177.264 176.519 -0.150 0.000 1.225 26 W CA 1.317 58.492 57.345 -0.284 0.000 1.233 26 W CB -0.413 28.860 29.460 -0.311 0.000 1.122 26 W HN 0.606 nan 8.180 nan 0.000 0.561 27 R N -0.140 119.449 120.500 -1.518 0.000 2.236 27 R HA -0.072 4.268 4.340 -0.000 0.000 0.208 27 R C 1.156 177.391 176.300 -0.109 0.000 1.036 27 R CA 0.804 56.269 56.100 -1.057 0.000 1.001 27 R CB -0.408 29.217 30.300 -1.125 0.000 0.896 27 R HN 0.221 nan 8.270 nan 0.000 0.464 28 H N -0.473 118.639 119.070 0.070 0.000 2.567 28 H HA 0.024 4.580 4.556 -0.000 0.000 0.294 28 H C 1.864 177.160 175.328 -0.053 0.000 1.050 28 H CA -0.512 55.649 56.048 0.189 0.000 1.168 28 H CB -0.595 29.319 29.762 0.254 0.000 1.422 28 H HN 0.328 nan 8.280 nan 0.000 0.562 29 c N -1.085 117.496 118.600 -0.031 0.000 2.422 29 c HA 0.046 4.616 4.570 -0.000 0.000 0.286 29 c C 1.753 175.492 174.090 -0.585 0.000 1.412 29 c CA 0.740 56.654 56.329 -0.692 0.000 1.786 29 c CB -0.527 41.764 42.510 -0.365 0.000 1.835 29 c HN 0.422 nan 8.230 nan 0.000 0.533 30 S N -0.821 114.629 115.700 -0.416 0.000 3.025 30 S HA 0.418 4.888 4.470 -0.000 0.000 0.251 30 S C -0.211 173.780 174.600 -1.014 0.000 0.954 30 S CA -0.516 57.337 58.200 -0.578 0.000 1.092 30 S CB -0.498 62.524 63.200 -0.297 0.000 1.079 30 S HN 0.601 nan 8.310 nan 0.000 0.543 31 I N 2.166 122.245 120.570 -0.818 0.000 2.519 31 I HA 0.358 4.528 4.170 -0.000 0.000 0.287 31 I C -0.750 175.190 176.117 -0.295 0.000 1.047 31 I CA 0.022 60.984 61.300 -0.563 0.000 1.381 31 I CB 0.754 38.630 38.000 -0.207 0.000 1.417 31 I HN 0.203 nan 8.210 nan 0.000 0.540 32 D N 5.410 125.689 120.400 -0.203 0.000 2.542 32 D HA 0.619 5.259 4.640 -0.000 0.000 0.252 32 D C -0.121 176.079 176.300 -0.167 0.000 1.222 32 D CA 0.481 54.384 54.000 -0.162 0.000 0.895 32 D CB 1.255 41.962 40.800 -0.155 0.000 1.207 32 D HN 0.825 nan 8.370 nan 0.000 0.558 33 G N 3.843 112.555 108.800 -0.148 0.000 2.055 33 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.160 33 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.160 33 G C -1.123 173.794 174.900 0.028 0.000 1.087 33 G CA -0.683 44.340 45.100 -0.128 0.000 1.269 33 G HN 0.552 nan 8.290 nan 0.000 0.461 34 N N 0.062 118.853 118.700 0.153 0.000 2.287 34 N HA 0.491 5.231 4.740 -0.000 0.000 0.289 34 N C -1.031 174.465 175.510 -0.023 0.000 1.066 34 N CA -0.618 52.456 53.050 0.039 0.000 0.841 34 N CB 2.581 41.081 38.487 0.021 0.000 1.599 34 N HN 0.422 nan 8.380 nan 0.000 0.476 35 I N 1.577 122.099 120.570 -0.080 0.000 2.436 35 I HA 0.013 4.183 4.170 -0.000 0.000 0.289 35 I C 1.586 177.663 176.117 -0.067 0.000 1.083 35 I CA -0.382 60.846 61.300 -0.120 0.000 1.372 35 I CB 0.359 38.271 38.000 -0.146 0.000 1.408 35 I HN 0.643 nan 8.210 nan 0.000 0.516 36 c N 3.785 122.354 118.600 -0.051 0.000 2.403 36 c HA -0.183 4.387 4.570 -0.000 0.000 0.279 36 c C 2.341 176.423 174.090 -0.013 0.000 1.269 36 c CA 0.827 57.136 56.329 -0.033 0.000 1.774 36 c CB -1.005 41.494 42.510 -0.018 0.000 1.993 36 c HN 0.874 nan 8.230 nan 0.000 0.496 37 D N -0.045 120.351 120.400 -0.008 0.000 2.190 37 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 37 D C 1.766 178.063 176.300 -0.004 0.000 0.992 37 D CA 1.093 55.089 54.000 -0.006 0.000 0.854 37 D CB -0.232 40.564 40.800 -0.008 0.000 0.936 37 D HN 0.517 nan 8.370 nan 0.000 0.462 38 c N -0.246 118.350 118.600 -0.007 0.000 2.539 38 c HA 0.137 4.707 4.570 -0.000 0.000 0.271 38 c C 1.648 175.745 174.090 0.011 0.000 1.412 38 c CA 0.730 57.058 56.329 -0.001 0.000 1.729 38 c CB -1.330 41.177 42.510 -0.006 0.000 1.739 38 c HN 0.409 nan 8.230 nan 0.000 0.570 39 S N -1.291 114.422 115.700 0.022 0.000 2.977 39 S HA 0.495 4.965 4.470 -0.000 0.000 0.250 39 S C 0.792 175.435 174.600 0.071 0.000 1.005 39 S CA 0.564 58.805 58.200 0.069 0.000 1.081 39 S CB 0.061 63.330 63.200 0.116 0.000 1.018 39 S HN 0.893 nan 8.310 nan 0.000 0.539 40 G N -0.260 108.559 108.800 0.031 0.000 2.179 40 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.220 40 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.220 40 G C 0.540 175.436 174.900 -0.007 0.000 0.990 40 G CA -0.098 45.009 45.100 0.013 0.000 0.646 40 G HN 1.089 nan 8.290 nan 0.000 0.517 41 G N -0.337 108.459 108.800 -0.006 0.000 2.945 41 G HA2 0.921 4.881 3.960 -0.000 0.000 0.156 41 G HA3 0.921 4.881 3.960 -0.000 0.000 0.156 41 G C 0.342 175.233 174.900 -0.015 0.000 1.375 41 G CA 0.826 45.915 45.100 -0.018 0.000 1.039 41 G HN 1.845 nan 8.290 nan 0.000 0.586 42 S N -2.485 113.207 115.700 -0.014 0.000 2.727 42 S HA 0.331 4.801 4.470 -0.000 0.000 0.278 42 S C 0.757 175.354 174.600 -0.004 0.000 1.186 42 S CA 0.001 58.193 58.200 -0.014 0.000 0.836 42 S CB 0.883 64.071 63.200 -0.019 0.000 1.186 42 S HN 0.900 nan 8.310 nan 0.000 0.499 43 L N 1.533 122.751 121.223 -0.010 0.000 2.103 43 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 43 L C 2.053 178.936 176.870 0.021 0.000 1.080 43 L CA 3.208 58.057 54.840 0.014 0.000 0.764 43 L CB -1.204 40.841 42.059 -0.023 0.000 0.890 43 L HN 1.127 nan 8.230 nan 0.000 0.435 44 T N -5.524 109.028 114.554 -0.004 0.000 3.016 44 T HA 0.279 4.629 4.350 -0.000 0.000 0.271 44 T C 0.586 175.275 174.700 -0.019 0.000 0.968 44 T CA -0.501 61.589 62.100 -0.016 0.000 0.891 44 T CB -0.092 68.761 68.868 -0.024 0.000 1.149 44 T HN 0.188 nan 8.240 nan 0.000 0.524 45 N N 0.285 118.974 118.700 -0.019 0.000 2.402 45 N HA 0.509 5.249 4.740 -0.000 0.000 0.294 45 N C -0.761 174.730 175.510 -0.032 0.000 1.203 45 N CA -0.471 52.563 53.050 -0.026 0.000 0.838 45 N CB 1.610 40.081 38.487 -0.028 0.000 1.306 45 N HN 0.158 nan 8.380 nan 0.000 0.510 46 c N 1.219 119.791 118.600 -0.047 0.000 2.534 46 c HA 0.363 4.933 4.570 -0.000 0.000 0.385 46 c C -1.745 172.296 174.090 -0.083 0.000 1.264 46 c CA -0.677 55.611 56.329 -0.068 0.000 2.342 46 c CB 0.322 42.774 42.510 -0.096 0.000 2.564 46 c HN 0.557 nan 8.230 nan 0.000 0.603 47 P HA 0.164 nan 4.420 nan 0.000 0.269 47 P C -2.461 174.726 177.300 -0.188 0.000 1.217 47 P CA -0.569 62.454 63.100 -0.128 0.000 0.783 47 P CB -0.372 31.234 31.700 -0.157 0.000 0.898 48 P HA 0.022 nan 4.420 nan 0.000 0.269 48 P C 1.097 178.259 177.300 -0.230 0.000 1.217 48 P CA 1.103 64.125 63.100 -0.130 0.000 0.783 48 P CB 0.026 31.691 31.700 -0.059 0.000 0.898 49 G N 0.316 109.015 108.800 -0.167 0.000 2.328 49 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.256 49 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.256 49 G C 0.482 175.171 174.900 -0.352 0.000 1.014 49 G CA 0.792 45.803 45.100 -0.147 0.000 0.620 49 G HN 0.879 nan 8.290 nan 0.000 0.530 50 T N -0.732 113.470 114.554 -0.585 0.000 2.849 50 T HA 0.637 4.987 4.350 -0.000 0.000 0.284 50 T C -0.037 174.511 174.700 -0.253 0.000 1.004 50 T CA -0.170 61.589 62.100 -0.570 0.000 1.021 50 T CB 1.883 70.362 68.868 -0.648 0.000 1.013 50 T HN 0.302 nan 8.240 nan 0.000 0.527 51 K N 1.116 121.413 120.400 -0.171 0.000 2.207 51 K HA 0.483 4.803 4.320 -0.000 0.000 0.255 51 K C -0.965 175.590 176.600 -0.076 0.000 0.941 51 K CA -1.005 55.227 56.287 -0.093 0.000 0.825 51 K CB 2.111 34.581 32.500 -0.051 0.000 1.119 51 K HN 0.590 nan 8.250 nan 0.000 0.430 52 L N 2.291 123.484 121.223 -0.050 0.000 2.268 52 L HA 0.324 4.664 4.340 -0.000 0.000 0.289 52 L C -0.127 176.742 176.870 -0.000 0.000 1.064 52 L CA -0.105 54.717 54.840 -0.031 0.000 0.824 52 L CB 0.500 42.541 42.059 -0.031 0.000 1.202 52 L HN 0.785 nan 8.230 nan 0.000 0.433 53 A N 3.273 126.102 122.820 0.016 0.000 2.520 53 A HA 0.344 4.664 4.320 -0.000 0.000 0.235 53 A C 1.229 178.847 177.584 0.058 0.000 1.065 53 A CA 0.572 52.644 52.037 0.057 0.000 0.764 53 A CB -0.059 18.997 19.000 0.093 0.000 1.002 53 A HN 0.940 nan 8.150 nan 0.000 0.502 54 T N -0.804 113.798 114.554 0.081 0.000 3.034 54 T HA 0.475 4.825 4.350 -0.000 0.000 0.248 54 T C 0.750 175.480 174.700 0.050 0.000 1.040 54 T CA 0.661 62.793 62.100 0.053 0.000 1.107 54 T CB -0.158 68.739 68.868 0.048 0.000 0.932 54 T HN 1.309 nan 8.240 nan 0.000 0.474 55 A N 1.570 124.463 122.820 0.121 0.000 2.312 55 A HA 0.815 5.135 4.320 -0.000 0.000 0.326 55 A C 0.274 177.877 177.584 0.031 0.000 1.172 55 A CA -0.320 51.766 52.037 0.082 0.000 0.821 55 A CB 1.048 20.177 19.000 0.216 0.000 1.166 55 A HN 0.816 nan 8.150 nan 0.000 0.493 59 A N 0.986 124.030 122.820 0.374 0.000 2.574 59 A HA 0.895 5.215 4.320 -0.000 0.000 0.297 59 A C -0.374 177.363 177.584 0.255 0.000 1.062 59 A CA 0.037 52.294 52.037 0.367 0.000 0.686 59 A CB 1.770 20.950 19.000 0.301 0.000 1.285 59 A HN 2.260 nan 8.150 nan 0.000 0.403 60 S N 0.684 116.500 115.700 0.192 0.000 2.430 60 S HA 0.415 4.885 4.470 -0.000 0.000 0.282 60 S C -0.208 174.516 174.600 0.207 0.000 1.186 60 S CA -0.221 58.082 58.200 0.172 0.000 1.060 60 S CB -1.053 62.213 63.200 0.110 0.000 0.966 60 S HN 0.787 nan 8.310 nan 0.000 0.501 61 c N 6.027 124.813 118.600 0.310 0.000 2.351 61 c HA 0.407 4.977 4.570 -0.000 0.000 0.326 61 c C -0.231 174.203 174.090 0.573 0.000 1.272 61 c CA -1.020 55.572 56.329 0.438 0.000 1.650 61 c CB -0.293 42.483 42.510 0.443 0.000 2.257 61 c HN 0.908 nan 8.230 nan 0.000 0.505 62 Y N 3.522 124.049 120.300 0.378 0.000 2.402 62 Y HA 0.256 4.806 4.550 0.000 0.000 0.333 62 Y C 0.440 176.382 175.900 0.069 0.000 1.076 62 Y CA 0.340 58.562 58.100 0.202 0.000 1.299 62 Y CB 0.227 38.770 38.460 0.139 0.000 1.197 62 Y HN 0.737 nan 8.280 nan 0.000 0.517 63 N N 8.519 126.703 118.700 -0.860 0.000 2.414 63 N HA 0.231 4.971 4.740 -0.000 0.000 0.256 63 N C -2.108 172.726 175.510 -1.126 0.000 1.029 63 N CA -2.514 49.722 53.050 -1.357 0.000 0.948 63 N CB 1.386 38.876 38.487 -1.661 0.000 1.102 63 N HN 0.424 nan 8.380 nan 0.000 0.496 64 P HA -0.002 nan 4.420 nan 0.000 0.233 64 P C 0.828 177.947 177.300 -0.301 0.000 1.167 64 P CA 0.717 63.604 63.100 -0.355 0.000 0.770 64 P CB 0.404 32.059 31.700 -0.075 0.000 0.837 65 T N 1.186 115.512 114.554 -0.381 0.000 2.674 65 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 65 T C 1.225 175.795 174.700 -0.217 0.000 1.039 65 T CA 2.197 64.148 62.100 -0.249 0.000 1.150 65 T CB -0.635 68.100 68.868 -0.223 0.000 0.864 65 T HN 0.354 nan 8.240 nan 0.000 0.427 66 D N -0.576 119.654 120.400 -0.282 0.000 2.407 66 D HA 0.258 4.898 4.640 -0.000 0.000 0.208 66 D C 1.338 177.524 176.300 -0.191 0.000 1.083 66 D CA 0.625 54.517 54.000 -0.179 0.000 0.844 66 D CB -0.522 40.213 40.800 -0.109 0.000 0.967 66 D HN 0.410 nan 8.370 nan 0.000 0.506 67 G N 0.127 108.714 108.800 -0.354 0.000 2.160 67 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.251 67 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.251 67 G C -0.122 174.650 174.900 -0.212 0.000 1.008 67 G CA 0.167 45.088 45.100 -0.298 0.000 0.724 67 G HN 0.378 nan 8.290 nan 0.000 0.514 68 Q N -0.253 119.343 119.800 -0.340 0.000 2.297 68 Q HA 0.688 5.028 4.340 -0.000 0.000 0.268 68 Q C -0.140 175.664 176.000 -0.326 0.000 1.045 68 Q CA -0.464 55.180 55.803 -0.265 0.000 0.861 68 Q CB 1.948 30.499 28.738 -0.311 0.000 1.344 68 Q HN 0.216 nan 8.270 nan 0.000 0.452 69 S N 0.739 116.300 115.700 -0.232 0.000 2.578 69 S HA 0.655 5.125 4.470 -0.000 0.000 0.283 69 S C -1.070 173.339 174.600 -0.319 0.000 1.195 69 S CA -0.407 57.748 58.200 -0.075 0.000 1.050 69 S CB 0.458 63.718 63.200 0.100 0.000 1.012 69 S HN 0.329 nan 8.310 nan 0.000 0.511 70 Y N 0.868 121.282 120.300 0.190 0.000 2.442 70 Y HA 0.439 4.989 4.550 -0.000 0.000 0.344 70 Y C -0.372 175.623 175.900 0.158 0.000 0.976 70 Y CA -1.043 57.170 58.100 0.189 0.000 1.040 70 Y CB 0.986 39.627 38.460 0.302 0.000 1.228 70 Y HN 0.402 nan 8.280 nan 0.000 0.451 71 L N 5.080 126.437 121.223 0.223 0.000 2.477 71 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 71 L C -0.703 176.213 176.870 0.075 0.000 1.157 71 L CA 0.150 55.075 54.840 0.142 0.000 0.889 71 L CB -0.346 41.771 42.059 0.095 0.000 1.158 71 L HN 0.368 nan 8.230 nan 0.000 0.473 72 I N 4.712 125.265 120.570 -0.028 0.000 2.412 72 I HA 0.413 4.583 4.170 -0.000 0.000 0.296 72 I C 0.310 176.196 176.117 -0.386 0.000 0.987 72 I CA -0.669 60.454 61.300 -0.296 0.000 1.180 72 I CB 1.295 38.954 38.000 -0.569 0.000 1.340 72 I HN 0.652 nan 8.210 nan 0.000 0.455 73 A N 6.535 129.126 122.820 -0.381 0.000 2.273 73 A HA 0.467 4.787 4.320 -0.000 0.000 0.320 73 A C -0.942 176.458 177.584 -0.306 0.000 1.358 73 A CA -0.408 51.459 52.037 -0.283 0.000 0.910 73 A CB -0.227 18.669 19.000 -0.173 0.000 1.159 73 A HN 0.549 nan 8.150 nan 0.000 0.526 74 Y N 2.534 122.800 120.300 -0.056 0.000 2.724 74 Y HA 0.169 4.719 4.550 -0.000 0.000 0.354 74 Y C 0.958 176.879 175.900 0.034 0.000 1.270 74 Y CA 0.158 58.260 58.100 0.004 0.000 1.902 74 Y CB -0.343 38.140 38.460 0.038 0.000 1.981 74 Y HN 0.597 nan 8.280 nan 0.000 0.428 75 R N 1.039 121.595 120.500 0.094 0.000 2.438 75 R HA 0.127 4.467 4.340 -0.000 0.000 0.287 75 R C -0.518 175.860 176.300 0.129 0.000 1.077 75 R CA -0.395 55.766 56.100 0.100 0.000 1.034 75 R CB 0.463 30.782 30.300 0.033 0.000 0.993 75 R HN 0.317 nan 8.270 nan 0.000 0.459 76 D N 1.438 121.929 120.400 0.152 0.000 2.264 76 D HA 0.146 4.786 4.640 -0.000 0.000 0.249 76 D C -0.262 176.024 176.300 -0.024 0.000 1.070 76 D CA -0.362 53.677 54.000 0.065 0.000 0.912 76 D CB 1.137 42.004 40.800 0.111 0.000 1.193 76 D HN 0.428 nan 8.370 nan 0.000 0.427 77 c N 1.778 120.317 118.600 -0.102 0.000 2.388 77 c HA 0.592 5.162 4.570 -0.000 0.000 0.362 77 c C 0.607 174.612 174.090 -0.141 0.000 1.266 77 c CA -0.633 55.630 56.329 -0.110 0.000 2.028 77 c CB -0.343 42.110 42.510 -0.095 0.000 2.440 77 c HN 0.584 nan 8.230 nan 0.000 0.547 78 c N 0.535 119.066 118.600 -0.115 0.000 3.235 78 c HA 0.894 5.464 4.570 -0.000 0.000 0.351 78 c C 1.187 175.249 174.090 -0.047 0.000 1.520 78 c CA 0.349 56.635 56.329 -0.070 0.000 1.474 78 c CB 0.722 43.202 42.510 -0.051 0.000 2.019 78 c HN 1.250 nan 8.230 nan 0.000 0.446 79 G N -0.265 108.546 108.800 0.018 0.000 2.160 79 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.251 79 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.251 79 G C -0.668 174.360 174.900 0.214 0.000 1.008 79 G CA 0.731 45.876 45.100 0.076 0.000 0.724 79 G HN 0.667 nan 8.290 nan 0.000 0.514 80 Y N -0.719 119.534 120.300 -0.079 0.000 2.562 80 Y HA 0.600 5.150 4.550 -0.000 0.000 0.345 80 Y C 0.218 176.150 175.900 0.053 0.000 1.045 80 Y CA -2.007 56.041 58.100 -0.086 0.000 1.028 80 Y CB 1.378 39.620 38.460 -0.362 0.000 1.297 80 Y HN 0.117 nan 8.280 nan 0.000 0.463 81 N N 0.567 119.369 118.700 0.169 0.000 2.416 81 N HA 0.024 4.764 4.740 -0.000 0.000 0.246 81 N C -0.593 175.096 175.510 0.298 0.000 1.260 81 N CA 0.129 53.280 53.050 0.168 0.000 0.897 81 N CB 0.864 39.390 38.487 0.065 0.000 1.110 81 N HN 0.545 nan 8.380 nan 0.000 0.439 82 V N 2.224 122.260 119.914 0.204 0.000 2.694 82 V HA -0.064 4.056 4.120 -0.000 0.000 0.306 82 V C 1.672 177.805 176.094 0.065 0.000 1.054 82 V CA 0.965 63.359 62.300 0.157 0.000 1.161 82 V CB 0.384 32.312 31.823 0.176 0.000 0.916 82 V HN 0.909 nan 8.190 nan 0.000 0.490 83 S N 4.290 119.896 115.700 -0.157 0.000 2.383 83 S HA 0.064 4.534 4.470 -0.000 0.000 0.227 83 S C 1.627 176.222 174.600 -0.009 0.000 1.026 83 S CA 1.064 59.199 58.200 -0.108 0.000 0.981 83 S CB -0.374 62.639 63.200 -0.311 0.000 0.818 83 S HN 2.509 nan 8.310 nan 0.000 0.472 84 G N 1.000 109.791 108.800 -0.014 0.000 2.176 84 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.253 84 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.253 84 G C 0.081 174.981 174.900 -0.000 0.000 0.979 84 G CA 0.101 45.204 45.100 0.005 0.000 0.641 84 G HN 0.646 nan 8.290 nan 0.000 0.530 85 R N -1.195 119.296 120.500 -0.015 0.000 2.637 85 R HA 0.553 4.893 4.340 -0.000 0.000 0.291 85 R C 0.805 177.097 176.300 -0.013 0.000 0.963 85 R CA -0.226 55.869 56.100 -0.008 0.000 0.901 85 R CB 1.306 31.604 30.300 -0.004 0.000 1.160 85 R HN 0.632 nan 8.270 nan 0.000 0.457 86 c N 2.074 120.673 118.600 -0.001 0.000 3.899 86 c HA -0.074 4.496 4.570 -0.000 0.000 0.297 86 c C -1.912 172.174 174.090 -0.006 0.000 1.371 86 c CA -0.706 55.624 56.329 0.002 0.000 2.088 86 c CB -2.352 40.156 42.510 -0.004 0.000 1.346 86 c HN 0.621 nan 8.230 nan 0.000 0.658 87 P HA 0.431 nan 4.420 nan 0.000 0.271 87 P C -0.110 177.189 177.300 -0.000 0.000 1.216 87 P CA 0.330 63.427 63.100 -0.005 0.000 0.771 87 P CB 0.757 32.454 31.700 -0.004 0.000 0.864 88 c N 3.496 122.087 118.600 -0.015 0.000 2.898 88 c HA 0.648 5.218 4.570 -0.000 0.000 0.304 88 c C -0.517 173.553 174.090 -0.034 0.000 1.237 88 c CA -0.415 55.914 56.329 -0.000 0.000 1.529 88 c CB 1.662 44.177 42.510 0.009 0.000 2.021 88 c HN 0.534 nan 8.230 nan 0.000 0.474 89 L N 4.065 125.273 121.223 -0.025 0.000 2.404 89 L HA 0.631 4.971 4.340 -0.000 0.000 0.272 89 L C -1.107 175.723 176.870 -0.068 0.000 0.980 89 L CA 0.111 54.912 54.840 -0.066 0.000 0.836 89 L CB 0.780 42.801 42.059 -0.063 0.000 1.238 89 L HN 0.724 nan 8.230 nan 0.000 0.408 90 N N 2.238 120.851 118.700 -0.144 0.000 2.312 90 N HA 0.695 5.435 4.740 -0.000 0.000 0.296 90 N C -0.606 174.751 175.510 -0.256 0.000 1.193 90 N CA -0.092 52.827 53.050 -0.217 0.000 0.773 90 N CB 2.242 40.493 38.487 -0.394 0.000 1.435 90 N HN 0.580 nan 8.380 nan 0.000 0.484 91 T N -2.907 111.493 114.554 -0.256 0.000 3.948 91 T HA 0.156 4.506 4.350 -0.000 0.000 0.303 91 T C -0.598 173.987 174.700 -0.192 0.000 0.942 91 T CA -0.549 61.440 62.100 -0.185 0.000 1.028 91 T CB -0.055 68.747 68.868 -0.111 0.000 1.154 91 T HN 0.150 nan 8.240 nan 0.000 0.471 92 E N 1.751 121.775 120.200 -0.294 0.000 2.292 92 E HA 0.404 4.754 4.350 -0.000 0.000 0.265 92 E C 1.443 177.946 176.600 -0.161 0.000 1.093 92 E CA 0.923 57.168 56.400 -0.257 0.000 0.922 92 E CB 0.558 30.007 29.700 -0.419 0.000 1.001 92 E HN 0.815 nan 8.360 nan 0.000 0.444 93 G N 3.434 112.151 108.800 -0.138 0.000 2.155 93 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 93 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 93 G C 0.352 175.154 174.900 -0.164 0.000 0.983 93 G CA 0.426 45.420 45.100 -0.177 0.000 0.676 93 G HN 0.513 nan 8.290 nan 0.000 0.528 94 E N 0.573 120.715 120.200 -0.096 0.000 2.351 94 E HA 0.363 4.713 4.350 -0.000 0.000 0.266 94 E C 0.703 177.282 176.600 -0.035 0.000 1.031 94 E CA -0.040 56.340 56.400 -0.034 0.000 0.911 94 E CB 0.121 29.794 29.700 -0.044 0.000 0.986 94 E HN 0.488 nan 8.360 nan 0.000 0.446 95 L N 5.501 126.725 121.223 0.002 0.000 2.352 95 L HA 0.465 4.805 4.340 -0.000 0.000 0.269 95 L C -1.993 174.823 176.870 -0.090 0.000 1.034 95 L CA -2.338 52.469 54.840 -0.055 0.000 0.806 95 L CB 1.001 43.023 42.059 -0.062 0.000 1.244 95 L HN 0.376 nan 8.230 nan 0.000 0.447 96 P HA -0.035 nan 4.420 nan 0.000 0.271 96 P C 0.789 177.957 177.300 -0.219 0.000 1.244 96 P CA -0.276 62.731 63.100 -0.155 0.000 0.793 96 P CB 0.693 32.367 31.700 -0.044 0.000 0.984 97 V N 1.191 121.087 119.914 -0.031 0.000 2.568 97 V HA -0.241 3.879 4.120 -0.000 0.000 0.253 97 V C 1.637 177.763 176.094 0.054 0.000 1.072 97 V CA 1.804 64.123 62.300 0.031 0.000 1.084 97 V CB -1.538 30.324 31.823 0.064 0.000 0.676 97 V HN 0.572 nan 8.190 nan 0.000 0.469 98 Y N 0.007 120.344 120.300 0.062 0.000 2.632 98 Y HA 0.227 4.777 4.550 -0.000 0.000 0.301 98 Y C 1.248 177.194 175.900 0.076 0.000 1.172 98 Y CA -0.073 58.062 58.100 0.058 0.000 1.328 98 Y CB -0.282 38.204 38.460 0.042 0.000 1.016 98 Y HN 0.082 nan 8.280 nan 0.000 0.529 99 R N 1.211 121.548 120.500 -0.273 0.000 2.724 99 R HA 0.255 4.595 4.340 -0.000 0.000 0.284 99 R C -2.469 173.836 176.300 0.009 0.000 1.481 99 R CA -1.819 54.221 56.100 -0.099 0.000 1.652 99 R CB 0.562 30.783 30.300 -0.131 0.000 1.175 99 R HN 0.198 nan 8.270 nan 0.000 0.613 100 P HA -0.143 nan 4.420 nan 0.000 0.219 100 P C 0.607 178.019 177.300 0.187 0.000 1.146 100 P CA 1.090 64.316 63.100 0.210 0.000 0.808 100 P CB 0.474 32.335 31.700 0.268 0.000 0.779 101 E N -1.053 119.106 120.200 -0.069 0.000 2.136 101 E HA -0.189 4.161 4.350 -0.000 0.000 0.202 101 E C 0.794 177.094 176.600 -0.502 0.000 1.019 101 E CA 1.389 57.535 56.400 -0.422 0.000 0.819 101 E CB -0.878 28.328 29.700 -0.823 0.000 0.739 101 E HN 0.374 nan 8.360 nan 0.000 0.458 102 F N -0.913 119.046 119.950 0.015 0.000 2.735 102 F HA 0.453 4.980 4.527 -0.000 0.000 0.304 102 F C 0.056 175.884 175.800 0.048 0.000 1.119 102 F CA -0.551 57.458 58.000 0.015 0.000 1.280 102 F CB 0.494 39.485 39.000 -0.015 0.000 0.994 102 F HN -0.136 nan 8.300 nan 0.000 0.520 103 A N 1.134 124.113 122.820 0.264 0.000 2.260 103 A HA 0.473 4.793 4.320 -0.000 0.000 0.308 103 A C 0.742 178.519 177.584 0.321 0.000 1.254 103 A CA -0.429 51.746 52.037 0.230 0.000 0.874 103 A CB 0.143 19.261 19.000 0.197 0.000 1.153 103 A HN 0.312 nan 8.150 nan 0.000 0.527 104 N N 1.170 119.972 118.700 0.169 0.000 2.203 104 N HA -0.020 4.720 4.740 -0.000 0.000 0.207 104 N C -0.264 175.261 175.510 0.025 0.000 1.130 104 N CA 0.092 53.229 53.050 0.145 0.000 0.861 104 N CB 0.354 38.854 38.487 0.021 0.000 1.005 104 N HN 0.522 nan 8.380 nan 0.000 0.507 105 D N 0.704 121.093 120.400 -0.018 0.000 2.347 105 D HA 0.061 4.701 4.640 -0.000 0.000 0.215 105 D C 0.562 176.768 176.300 -0.157 0.000 0.976 105 D CA 0.221 54.168 54.000 -0.088 0.000 0.884 105 D CB 0.681 41.439 40.800 -0.071 0.000 0.915 105 D HN 0.405 nan 8.370 nan 0.000 0.526 106 I N 2.024 122.461 120.570 -0.221 0.000 2.648 106 I HA -0.069 4.101 4.170 -0.000 0.000 0.284 106 I C 0.594 176.384 176.117 -0.544 0.000 1.153 106 I CA -0.398 60.589 61.300 -0.521 0.000 1.426 106 I CB 0.900 38.319 38.000 -0.968 0.000 1.381 106 I HN -0.247 nan 8.210 nan 0.000 0.571 107 I N 6.129 126.435 120.570 -0.440 0.000 2.406 107 I HA -0.061 4.109 4.170 -0.000 0.000 0.293 107 I C -0.226 175.657 176.117 -0.391 0.000 1.101 107 I CA -0.023 61.111 61.300 -0.276 0.000 1.334 107 I CB -0.694 37.188 38.000 -0.197 0.000 1.421 107 I HN 0.574 nan 8.210 nan 0.000 0.513 108 W N 5.938 127.234 121.300 -0.007 0.000 1.738 108 W HA 0.234 4.894 4.660 -0.000 0.000 0.399 108 W C 0.712 177.179 176.519 -0.087 0.000 0.744 108 W CA -0.497 56.847 57.345 -0.002 0.000 1.695 108 W CB 0.715 30.241 29.460 0.109 0.000 1.820 108 W HN 0.556 nan 8.180 nan 0.000 0.262 109 c N 1.063 119.559 118.600 -0.173 0.000 3.336 109 c HA 0.230 4.800 4.570 -0.000 0.000 0.291 109 c C 0.619 174.627 174.090 -0.137 0.000 1.363 109 c CA -0.599 55.639 56.329 -0.153 0.000 1.737 109 c CB -1.277 41.106 42.510 -0.210 0.000 2.274 109 c HN 0.216 nan 8.230 nan 0.000 0.663 110 F N 1.276 121.335 119.950 0.181 0.000 2.578 110 F HA 0.434 4.961 4.527 -0.000 0.000 0.376 110 F C 1.527 177.390 175.800 0.104 0.000 1.085 110 F CA 1.548 59.629 58.000 0.136 0.000 1.260 110 F CB -0.099 39.009 39.000 0.180 0.000 1.095 110 F HN 0.373 nan 8.300 nan 0.000 0.573 111 G N 1.154 110.093 108.800 0.232 0.000 2.194 111 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.236 111 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.236 111 G C 0.351 175.301 174.900 0.084 0.000 0.987 111 G CA -0.338 44.847 45.100 0.141 0.000 0.635 111 G HN 1.071 nan 8.290 nan 0.000 0.520 112 A N 0.252 123.112 122.820 0.067 0.000 2.520 112 A HA 0.537 4.857 4.320 -0.000 0.000 0.235 112 A C 0.599 178.198 177.584 0.024 0.000 1.065 112 A CA 0.828 52.881 52.037 0.027 0.000 0.764 112 A CB 0.171 19.172 19.000 0.002 0.000 1.002 112 A HN 0.599 nan 8.150 nan 0.000 0.502 113 E N 0.766 120.972 120.200 0.009 0.000 2.404 113 E HA 0.295 4.645 4.350 -0.000 0.000 0.261 113 E C -0.119 176.487 176.600 0.009 0.000 1.074 113 E CA 0.599 57.004 56.400 0.009 0.000 0.917 113 E CB 0.188 29.887 29.700 -0.001 0.000 0.965 113 E HN 0.571 nan 8.360 nan 0.000 0.433 114 D N 1.600 122.008 120.400 0.013 0.000 2.945 114 D HA -0.206 4.434 4.640 -0.000 0.000 0.225 114 D C -0.707 175.604 176.300 0.018 0.000 1.158 114 D CA 1.110 55.118 54.000 0.014 0.000 0.805 114 D CB -1.214 39.593 40.800 0.011 0.000 1.098 114 D HN 0.713 nan 8.370 nan 0.000 0.426 115 D N -1.855 118.560 120.400 0.025 0.000 2.860 115 D HA -0.232 4.408 4.640 -0.000 0.000 0.229 115 D C 0.449 176.758 176.300 0.016 0.000 1.169 115 D CA 1.277 55.295 54.000 0.031 0.000 0.737 115 D CB -1.112 39.711 40.800 0.038 0.000 1.080 115 D HN 0.688 nan 8.370 nan 0.000 0.424 116 A N 0.309 123.134 122.820 0.007 0.000 2.553 116 A HA 0.093 4.413 4.320 -0.000 0.000 0.258 116 A C 1.350 178.918 177.584 -0.027 0.000 1.069 116 A CA 0.651 52.686 52.037 -0.003 0.000 0.767 116 A CB 0.246 19.241 19.000 -0.008 0.000 0.997 116 A HN 0.218 nan 8.150 nan 0.000 0.512 117 M N 2.038 121.620 119.600 -0.030 0.000 2.289 117 M HA 0.065 4.545 4.480 -0.000 0.000 0.335 117 M C 0.772 177.047 176.300 -0.041 0.000 0.961 117 M CA 0.446 55.703 55.300 -0.071 0.000 1.018 117 M CB -0.472 32.078 32.600 -0.083 0.000 1.678 117 M HN 0.796 nan 8.290 nan 0.000 0.589 118 T N -1.034 113.523 114.554 0.005 0.000 2.897 118 T HA 0.312 4.662 4.350 -0.000 0.000 0.294 118 T C -0.536 174.217 174.700 0.087 0.000 1.004 118 T CA -0.385 61.745 62.100 0.050 0.000 1.106 118 T CB 1.327 70.234 68.868 0.065 0.000 0.949 118 T HN 0.186 nan 8.240 nan 0.000 0.520 119 Y N 1.884 122.193 120.300 0.016 0.000 2.359 119 Y HA 0.309 4.859 4.550 -0.000 0.000 0.334 119 Y C 1.001 176.966 175.900 0.108 0.000 1.058 119 Y CA -0.134 57.986 58.100 0.035 0.000 1.244 119 Y CB 0.853 39.308 38.460 -0.008 0.000 1.187 119 Y HN 1.000 nan 8.280 nan 0.000 0.510 120 H N 4.001 122.619 119.070 -0.752 0.000 2.338 120 H HA 0.286 4.842 4.556 -0.000 0.000 0.291 120 H C -0.243 174.712 175.328 -0.621 0.000 0.989 120 H CA 0.934 56.715 56.048 -0.446 0.000 1.281 120 H CB 0.468 30.097 29.762 -0.222 0.000 1.484 120 H HN 0.722 nan 8.280 nan 0.000 0.576 121 c N -1.305 116.767 118.600 -0.881 0.000 3.295 121 c HA 0.748 5.318 4.570 -0.000 0.000 0.341 121 c C -0.800 173.101 174.090 -0.316 0.000 1.418 121 c CA -0.628 55.404 56.329 -0.495 0.000 1.240 121 c CB 1.421 43.762 42.510 -0.282 0.000 1.562 121 c HN 0.433 nan 8.230 nan 0.000 0.457 122 T N 1.522 116.073 114.554 -0.006 0.000 2.887 122 T HA 0.728 5.078 4.350 -0.000 0.000 0.288 122 T C -0.115 174.633 174.700 0.079 0.000 1.021 122 T CA -0.305 61.862 62.100 0.111 0.000 1.000 122 T CB 1.279 70.296 68.868 0.249 0.000 1.034 122 T HN 0.947 nan 8.240 nan 0.000 0.467 123 I N -1.122 119.502 120.570 0.091 0.000 2.947 123 I HA 0.780 4.950 4.170 -0.000 0.000 0.314 123 I C -0.098 176.066 176.117 0.079 0.000 1.028 123 I CA -0.924 60.414 61.300 0.063 0.000 1.077 123 I CB 2.022 40.030 38.000 0.013 0.000 1.274 123 I HN 0.475 nan 8.210 nan 0.000 0.485 124 S N 1.640 117.361 115.700 0.034 0.000 2.617 124 S HA 0.346 4.816 4.470 -0.000 0.000 0.237 124 S C -2.547 171.942 174.600 -0.184 0.000 1.142 124 S CA -0.805 57.349 58.200 -0.076 0.000 1.167 124 S CB -0.358 62.945 63.200 0.172 0.000 1.068 124 S HN 0.556 nan 8.310 nan 0.000 0.470 125 P HA 0.251 nan 4.420 nan 0.000 0.276 125 P C -0.156 177.048 177.300 -0.160 0.000 1.230 125 P CA -0.258 62.762 63.100 -0.133 0.000 0.776 125 P CB 0.610 32.256 31.700 -0.091 0.000 0.888 126 I N 2.881 123.385 120.570 -0.110 0.000 2.618 126 I HA -0.046 4.124 4.170 -0.000 0.000 0.284 126 I C 1.567 177.678 176.117 -0.009 0.000 1.146 126 I CA 0.205 61.483 61.300 -0.037 0.000 1.425 126 I CB 0.659 38.650 38.000 -0.016 0.000 1.383 126 I HN 0.217 nan 8.210 nan 0.000 0.562 127 V N 2.278 122.201 119.914 0.015 0.000 3.253 127 V HA 0.724 4.844 4.120 -0.000 0.000 0.320 127 V C 0.428 176.554 176.094 0.054 0.000 1.442 127 V CA 0.293 62.602 62.300 0.015 0.000 1.097 127 V CB -0.364 31.445 31.823 -0.024 0.000 1.008 127 V HN 0.992 nan 8.190 nan 0.000 0.463 128 G N -0.283 108.590 108.800 0.123 0.000 2.327 128 G HA2 0.254 4.214 3.960 -0.000 0.000 0.291 128 G HA3 0.254 4.214 3.960 -0.000 0.000 0.291 128 G C -1.559 173.463 174.900 0.203 0.000 1.290 128 G CA -1.016 44.170 45.100 0.143 0.000 0.857 128 G HN 0.032 nan 8.290 nan 0.000 0.520 129 K N 0.212 120.658 120.400 0.077 0.000 2.350 129 K HA 0.554 4.874 4.320 -0.000 0.000 0.279 129 K C 0.423 176.981 176.600 -0.071 0.000 1.027 129 K CA 0.455 56.665 56.287 -0.128 0.000 0.969 129 K CB 1.463 33.873 32.500 -0.151 0.000 0.954 129 K HN 1.036 nan 8.250 nan 0.000 0.474 130 A N 2.362 125.114 122.820 -0.112 0.000 2.705 130 A HA 0.185 4.505 4.320 -0.000 0.000 0.294 130 A C 0.338 177.900 177.584 -0.037 0.000 1.039 130 A CA -0.353 51.672 52.037 -0.021 0.000 1.005 130 A CB 0.344 19.378 19.000 0.056 0.000 1.192 130 A HN 0.530 nan 8.150 nan 0.000 0.513 131 S N 0.000 115.650 115.700 -0.084 0.000 2.498 131 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 131 S CA 0.000 58.167 58.200 -0.054 0.000 1.107 131 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517