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 3kk4_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXXEIFIR ANQRSYSVQA RSLRLHGVAT SVRLEQLFWD VLEEIAARDG DATA SEQUENCE XRVTQLIERL YDELVQYRGE AANFTSFLRV CCLRYQVLQA EGRIPADATV DATA SEQUENCE PIRSLDAQAV LRGLPANLYD SRPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.610 174.600 0.017 0.000 1.055 -2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 -2 S CB 0.000 63.209 63.200 0.016 0.000 0.593 -1 N N 1.184 119.897 118.700 0.022 0.000 3.039 -1 N HA 0.790 5.535 4.740 0.007 0.000 0.257 -1 N C -0.284 175.237 175.510 0.019 0.000 1.497 -1 N CA -0.415 52.647 53.050 0.020 0.000 0.861 -1 N CB 0.477 38.978 38.487 0.024 0.000 1.479 -1 N HN 0.353 nan 8.380 nan 0.000 0.547 4 I N 0.581 121.088 120.570 -0.105 0.000 2.252 4 I HA -0.088 4.087 4.170 0.007 0.000 0.245 4 I C 1.651 177.608 176.117 -0.267 0.000 1.102 4 I CA 1.232 62.381 61.300 -0.253 0.000 1.385 4 I CB -0.135 37.595 38.000 -0.450 0.000 1.064 4 I HN 0.095 nan 8.210 nan 0.000 0.414 5 F N -0.283 119.657 119.950 -0.016 0.000 2.262 5 F HA -0.041 4.491 4.527 0.007 0.000 0.292 5 F C 2.284 178.065 175.800 -0.031 0.000 1.081 5 F CA 0.473 58.457 58.000 -0.028 0.000 1.355 5 F CB -0.076 38.902 39.000 -0.036 0.000 1.069 5 F HN -0.106 nan 8.300 nan 0.000 0.506 6 I N 0.267 120.933 120.570 0.159 0.000 2.394 6 I HA -0.184 3.991 4.170 0.007 0.000 0.251 6 I C 1.354 177.520 176.117 0.082 0.000 1.136 6 I CA 1.379 62.734 61.300 0.091 0.000 1.425 6 I CB -1.022 37.021 38.000 0.072 0.000 1.079 6 I HN 0.087 nan 8.210 nan 0.000 0.425 7 R N 1.263 121.799 120.500 0.061 0.000 3.298 7 R HA 0.293 4.637 4.340 0.007 0.000 0.249 7 R C 0.541 176.881 176.300 0.067 0.000 1.563 7 R CA -0.259 55.874 56.100 0.055 0.000 1.378 7 R CB -0.202 30.111 30.300 0.023 0.000 1.250 7 R HN 0.181 nan 8.270 nan 0.000 0.580 8 A N 1.601 124.484 122.820 0.105 0.000 2.483 8 A HA -0.046 4.279 4.320 0.007 0.000 0.238 8 A C 0.336 178.032 177.584 0.186 0.000 1.070 8 A CA -0.279 51.849 52.037 0.151 0.000 0.770 8 A CB 0.146 19.263 19.000 0.196 0.000 1.008 8 A HN 0.470 nan 8.150 nan 0.000 0.497 9 N N 1.493 120.280 118.700 0.146 0.000 2.483 9 N HA -0.054 4.690 4.740 0.007 0.000 0.264 9 N C 0.850 176.427 175.510 0.111 0.000 1.197 9 N CA 0.334 53.446 53.050 0.104 0.000 0.927 9 N CB 0.795 39.321 38.487 0.064 0.000 1.065 9 N HN 0.828 nan 8.380 nan 0.000 0.461 10 Q N 3.649 123.459 119.800 0.015 0.000 2.084 10 Q HA -0.203 4.142 4.340 0.007 0.000 0.202 10 Q C 1.985 177.728 176.000 -0.428 0.000 0.978 10 Q CA 1.348 57.015 55.803 -0.227 0.000 0.844 10 Q CB 0.025 28.674 28.738 -0.148 0.000 0.898 10 Q HN 0.697 nan 8.270 nan 0.000 0.426 11 R N 0.125 120.519 120.500 -0.176 0.000 2.152 11 R HA -0.131 4.213 4.340 0.007 0.000 0.232 11 R C 2.287 178.554 176.300 -0.056 0.000 1.117 11 R CA 1.538 57.567 56.100 -0.119 0.000 0.981 11 R CB -0.251 30.024 30.300 -0.041 0.000 0.870 11 R HN 0.393 nan 8.270 nan 0.000 0.451 12 S N -0.144 115.565 115.700 0.014 0.000 2.440 12 S HA -0.199 4.275 4.470 0.007 0.000 0.238 12 S C 1.413 176.148 174.600 0.226 0.000 1.010 12 S CA 1.049 59.326 58.200 0.129 0.000 0.972 12 S CB -0.402 62.892 63.200 0.157 0.000 0.774 12 S HN 0.708 nan 8.310 nan 0.000 0.501 13 Y N 1.655 122.015 120.300 0.100 0.000 2.584 13 Y HA 0.573 5.127 4.550 0.007 0.000 0.254 13 Y C 0.393 176.345 175.900 0.086 0.000 1.177 13 Y CA -0.743 57.421 58.100 0.107 0.000 1.216 13 Y CB -0.619 37.899 38.460 0.097 0.000 1.172 13 Y HN 0.289 nan 8.280 nan 0.000 0.529 14 S N 0.474 116.136 115.700 -0.062 0.000 2.592 14 S HA 0.496 4.971 4.470 0.007 0.000 0.271 14 S C -0.214 174.438 174.600 0.086 0.000 1.326 14 S CA -0.607 57.585 58.200 -0.014 0.000 1.024 14 S CB 1.766 64.937 63.200 -0.048 0.000 0.921 14 S HN 0.152 nan 8.310 nan 0.000 0.527 15 V N 2.714 122.680 119.914 0.086 0.000 2.394 15 V HA 0.471 4.595 4.120 0.007 0.000 0.282 15 V C 0.026 176.211 176.094 0.153 0.000 1.031 15 V CA -0.511 61.860 62.300 0.119 0.000 0.881 15 V CB 1.080 32.949 31.823 0.076 0.000 0.982 15 V HN 0.982 nan 8.190 nan 0.000 0.451 16 Q N 2.923 122.887 119.800 0.272 0.000 2.337 16 Q HA 0.758 5.103 4.340 0.007 0.000 0.266 16 Q C -0.568 175.643 176.000 0.351 0.000 1.023 16 Q CA -0.508 55.444 55.803 0.249 0.000 0.829 16 Q CB 1.992 30.826 28.738 0.160 0.000 1.306 16 Q HN 0.920 nan 8.270 nan 0.000 0.449 17 A N 3.965 126.893 122.820 0.180 0.000 2.309 17 A HA 0.711 5.035 4.320 0.007 0.000 0.298 17 A C -0.789 176.837 177.584 0.071 0.000 1.165 17 A CA -0.426 51.718 52.037 0.178 0.000 0.821 17 A CB 0.613 19.675 19.000 0.103 0.000 1.102 17 A HN 0.818 nan 8.150 nan 0.000 0.500 18 R N 1.081 121.650 120.500 0.114 0.000 2.744 18 R HA 0.564 4.909 4.340 0.007 0.000 0.279 18 R C -0.726 175.603 176.300 0.048 0.000 0.977 18 R CA -0.549 55.511 56.100 -0.067 0.000 0.906 18 R CB 2.281 32.321 30.300 -0.433 0.000 1.197 18 R HN 0.818 nan 8.270 nan 0.000 0.463 19 S N 2.108 117.807 115.700 -0.001 0.000 2.508 19 S HA 0.681 5.156 4.470 0.007 0.000 0.284 19 S C -0.435 174.183 174.600 0.029 0.000 1.192 19 S CA -0.773 57.442 58.200 0.025 0.000 1.070 19 S CB 0.913 64.115 63.200 0.003 0.000 1.004 19 S HN 0.307 nan 8.310 nan 0.000 0.493 20 L N 1.542 122.791 121.223 0.044 0.000 2.393 20 L HA 0.587 4.931 4.340 0.007 0.000 0.260 20 L C -0.050 176.810 176.870 -0.017 0.000 1.002 20 L CA -0.670 54.191 54.840 0.035 0.000 0.818 20 L CB 2.052 44.168 42.059 0.095 0.000 1.369 20 L HN 0.673 nan 8.230 nan 0.000 0.412 21 R N 1.884 122.365 120.500 -0.031 0.000 2.215 21 R HA 0.700 5.045 4.340 0.007 0.000 0.336 21 R C -1.543 174.684 176.300 -0.122 0.000 0.996 21 R CA -0.379 55.684 56.100 -0.061 0.000 0.847 21 R CB 0.548 30.830 30.300 -0.029 0.000 1.127 21 R HN 0.543 nan 8.270 nan 0.000 0.465 22 L N 4.248 125.323 121.223 -0.247 0.000 2.319 22 L HA 0.332 4.677 4.340 0.007 0.000 0.281 22 L C 0.186 176.874 176.870 -0.303 0.000 1.005 22 L CA -0.695 53.822 54.840 -0.538 0.000 0.828 22 L CB 1.524 42.822 42.059 -1.268 0.000 1.227 22 L HN 0.877 nan 8.230 nan 0.000 0.415 23 H N 2.953 121.916 119.070 -0.179 0.000 2.713 23 H HA -0.237 4.317 4.556 -0.003 0.000 0.311 23 H C 1.331 176.634 175.328 -0.041 0.000 1.175 23 H CA 0.402 56.444 56.048 -0.010 0.000 1.143 23 H CB -0.406 29.425 29.762 0.116 0.000 1.434 23 H HN 1.145 nan 8.280 nan 0.000 0.418 24 G N -1.042 107.775 108.800 0.029 0.000 2.205 24 G HA2 -0.332 3.633 3.960 0.007 0.000 0.261 24 G HA3 -0.332 3.633 3.960 0.007 0.000 0.261 24 G C 0.360 175.250 174.900 -0.015 0.000 0.980 24 G CA 0.544 45.643 45.100 -0.001 0.000 0.632 24 G HN 1.029 nan 8.290 nan 0.000 0.533 25 V N -1.765 118.128 119.914 -0.034 0.000 2.513 25 V HA 0.922 5.046 4.120 0.007 0.000 0.299 25 V C 0.581 176.638 176.094 -0.061 0.000 1.035 25 V CA -0.545 61.732 62.300 -0.038 0.000 0.889 25 V CB 1.368 33.178 31.823 -0.021 0.000 0.988 25 V HN 1.832 nan 8.190 nan 0.000 0.440 26 A N 4.045 126.844 122.820 -0.035 0.000 2.546 26 A HA 0.568 4.893 4.320 0.007 0.000 0.243 26 A C 0.579 178.146 177.584 -0.029 0.000 1.063 26 A CA 0.596 52.617 52.037 -0.027 0.000 0.757 26 A CB -0.443 18.551 19.000 -0.011 0.000 0.991 26 A HN 1.199 nan 8.150 nan 0.000 0.503 27 T N 1.221 115.763 114.554 -0.021 0.000 2.883 27 T HA 0.540 4.895 4.350 0.007 0.000 0.301 27 T C -0.379 174.352 174.700 0.051 0.000 1.158 27 T CA -0.348 61.751 62.100 -0.002 0.000 1.007 27 T CB 1.687 70.521 68.868 -0.057 0.000 1.186 27 T HN 0.869 nan 8.240 nan 0.000 0.499 28 S N 1.126 116.874 115.700 0.080 0.000 2.449 28 S HA 0.690 5.165 4.470 0.007 0.000 0.310 28 S C -0.985 173.710 174.600 0.159 0.000 1.096 28 S CA -0.503 57.762 58.200 0.109 0.000 1.095 28 S CB 0.448 63.699 63.200 0.084 0.000 1.007 28 S HN 0.494 nan 8.310 nan 0.000 0.474 29 V N 6.519 126.566 119.914 0.223 0.000 2.409 29 V HA 0.502 4.627 4.120 0.007 0.000 0.290 29 V C -0.297 175.980 176.094 0.305 0.000 1.017 29 V CA -0.713 61.735 62.300 0.246 0.000 0.841 29 V CB 1.460 33.476 31.823 0.322 0.000 1.003 29 V HN 0.854 nan 8.190 nan 0.000 0.426 30 R N 5.472 126.065 120.500 0.154 0.000 2.246 30 R HA 0.727 5.071 4.340 0.007 0.000 0.332 30 R C -1.166 175.128 176.300 -0.010 0.000 0.974 30 R CA -0.357 55.834 56.100 0.151 0.000 0.837 30 R CB 1.264 31.619 30.300 0.090 0.000 1.145 30 R HN 0.563 nan 8.270 nan 0.000 0.467 31 L N 2.169 123.377 121.223 -0.025 0.000 2.370 31 L HA 0.372 4.716 4.340 0.007 0.000 0.266 31 L C -0.131 176.678 176.870 -0.101 0.000 1.002 31 L CA -1.257 53.363 54.840 -0.367 0.000 0.818 31 L CB 2.303 43.678 42.059 -1.139 0.000 1.325 31 L HN 0.427 nan 8.230 nan 0.000 0.418 32 E N 0.863 121.008 120.200 -0.092 0.000 2.481 32 E HA -0.122 4.233 4.350 0.007 0.000 0.263 32 E C 0.470 177.218 176.600 0.247 0.000 0.992 32 E CA 0.216 56.698 56.400 0.136 0.000 0.938 32 E CB 0.490 30.334 29.700 0.241 0.000 0.933 32 E HN 0.350 nan 8.360 nan 0.000 0.453 33 Q N 2.400 122.375 119.800 0.290 0.000 2.096 33 Q HA -0.174 4.171 4.340 0.007 0.000 0.204 33 Q C 1.537 177.702 176.000 0.275 0.000 0.982 33 Q CA 1.326 57.332 55.803 0.337 0.000 0.850 33 Q CB -0.173 28.694 28.738 0.215 0.000 0.901 33 Q HN 0.660 nan 8.270 nan 0.000 0.422 34 L N -0.554 120.796 121.223 0.211 0.000 2.131 34 L HA -0.087 4.258 4.340 0.007 0.000 0.210 34 L C 1.696 178.553 176.870 -0.022 0.000 1.092 34 L CA 1.619 56.504 54.840 0.075 0.000 0.759 34 L CB -0.594 41.465 42.059 -0.001 0.000 0.903 34 L HN 0.252 nan 8.230 nan 0.000 0.435 35 F N -1.876 118.059 119.950 -0.025 0.000 2.146 35 F HA -0.199 4.333 4.527 0.008 0.000 0.298 35 F C 2.110 177.837 175.800 -0.121 0.000 1.096 35 F CA 1.782 59.704 58.000 -0.130 0.000 1.275 35 F CB -1.074 37.772 39.000 -0.257 0.000 1.008 35 F HN 0.087 nan 8.300 nan 0.000 0.480 36 W N 0.913 122.310 121.300 0.163 0.000 2.321 36 W HA -0.234 4.428 4.660 0.003 0.000 0.306 36 W C 2.177 178.714 176.519 0.030 0.000 1.217 36 W CA 0.977 58.365 57.345 0.073 0.000 1.257 36 W CB -0.505 28.991 29.460 0.059 0.000 1.145 36 W HN -0.073 nan 8.180 nan 0.000 0.509 37 D N -0.152 120.398 120.400 0.250 0.000 2.097 37 D HA -0.169 4.476 4.640 0.007 0.000 0.195 37 D C 2.227 178.566 176.300 0.065 0.000 0.989 37 D CA 1.571 55.648 54.000 0.129 0.000 0.827 37 D CB -0.877 39.974 40.800 0.085 0.000 0.966 37 D HN 0.020 nan 8.370 nan 0.000 0.456 38 V N 0.982 120.906 119.914 0.016 0.000 2.358 38 V HA -0.173 3.951 4.120 0.007 0.000 0.246 38 V C 2.629 178.681 176.094 -0.070 0.000 1.047 38 V CA 0.959 63.240 62.300 -0.031 0.000 1.035 38 V CB -0.421 31.352 31.823 -0.082 0.000 0.658 38 V HN 0.183 nan 8.190 nan 0.000 0.452 39 L N -0.295 120.915 121.223 -0.021 0.000 2.083 39 L HA -0.200 4.144 4.340 0.007 0.000 0.209 39 L C 2.600 179.476 176.870 0.011 0.000 1.083 39 L CA 1.667 56.495 54.840 -0.021 0.000 0.752 39 L CB -0.625 41.467 42.059 0.055 0.000 0.899 39 L HN 0.402 nan 8.230 nan 0.000 0.433 40 E N -0.169 120.075 120.200 0.072 0.000 2.077 40 E HA -0.286 4.068 4.350 0.007 0.000 0.193 40 E C 2.050 178.652 176.600 0.004 0.000 0.989 40 E CA 1.312 57.743 56.400 0.053 0.000 0.800 40 E CB -0.073 29.671 29.700 0.074 0.000 0.746 40 E HN 0.483 nan 8.360 nan 0.000 0.452 41 E N 1.018 121.210 120.200 -0.013 0.000 2.051 41 E HA -0.212 4.142 4.350 0.007 0.000 0.192 41 E C 2.138 178.680 176.600 -0.097 0.000 0.991 41 E CA 0.974 57.358 56.400 -0.025 0.000 0.799 41 E CB -0.066 29.643 29.700 0.016 0.000 0.748 41 E HN 0.215 nan 8.360 nan 0.000 0.449 42 I N 1.133 121.561 120.570 -0.237 0.000 2.163 42 I HA -0.294 3.881 4.170 0.007 0.000 0.243 42 I C 2.671 178.699 176.117 -0.149 0.000 1.085 42 I CA 1.174 62.260 61.300 -0.357 0.000 1.347 42 I CB -0.425 37.260 38.000 -0.526 0.000 1.044 42 I HN 0.199 nan 8.210 nan 0.000 0.408 43 A N 0.783 123.553 122.820 -0.082 0.000 1.883 43 A HA -0.215 4.109 4.320 0.007 0.000 0.217 43 A C 2.557 180.134 177.584 -0.012 0.000 1.186 43 A CA 2.093 54.116 52.037 -0.024 0.000 0.624 43 A CB -1.005 18.001 19.000 0.010 0.000 0.822 43 A HN 0.447 nan 8.150 nan 0.000 0.444 44 A N -0.595 122.220 122.820 -0.010 0.000 1.908 44 A HA -0.200 4.124 4.320 0.007 0.000 0.218 44 A C 2.218 179.804 177.584 0.005 0.000 1.181 44 A CA 1.824 53.863 52.037 0.002 0.000 0.627 44 A CB -0.533 18.471 19.000 0.007 0.000 0.818 44 A HN 0.546 nan 8.150 nan 0.000 0.445 45 R N -0.397 120.102 120.500 -0.001 0.000 2.117 45 R HA -0.189 4.155 4.340 0.007 0.000 0.243 45 R C 0.041 176.350 176.300 0.015 0.000 1.143 45 R CA 1.901 58.011 56.100 0.015 0.000 0.968 45 R CB -0.200 30.113 30.300 0.023 0.000 0.863 45 R HN 0.521 nan 8.270 nan 0.000 0.444 46 D N -0.815 119.588 120.400 0.006 0.000 2.559 46 D HA 0.239 4.884 4.640 0.007 0.000 0.234 46 D C -0.085 176.223 176.300 0.013 0.000 1.226 46 D CA 0.582 54.589 54.000 0.012 0.000 0.830 46 D CB 1.122 41.929 40.800 0.011 0.000 1.028 46 D HN 0.442 nan 8.370 nan 0.000 0.492 50 V N 1.512 121.457 119.914 0.053 0.000 2.380 50 V HA -0.251 3.873 4.120 0.007 0.000 0.251 50 V C 1.735 177.901 176.094 0.119 0.000 1.063 50 V CA 2.970 65.325 62.300 0.091 0.000 1.055 50 V CB -0.129 31.767 31.823 0.121 0.000 0.657 50 V HN 0.871 nan 8.190 nan 0.000 0.455 51 T N -0.737 113.871 114.554 0.090 0.000 2.821 51 T HA -0.232 4.122 4.350 0.007 0.000 0.267 51 T C 1.752 176.516 174.700 0.106 0.000 1.046 51 T CA 1.886 64.048 62.100 0.102 0.000 1.139 51 T CB -0.180 68.723 68.868 0.057 0.000 0.871 51 T HN 0.662 nan 8.240 nan 0.000 0.454 52 Q N 0.274 120.123 119.800 0.081 0.000 2.079 52 Q HA -0.063 4.282 4.340 0.007 0.000 0.200 52 Q C 2.261 178.322 176.000 0.101 0.000 0.974 52 Q CA 0.965 56.816 55.803 0.080 0.000 0.840 52 Q CB -0.292 28.480 28.738 0.057 0.000 0.898 52 Q HN 0.394 nan 8.270 nan 0.000 0.430 53 L N 0.608 121.890 121.223 0.099 0.000 2.012 53 L HA -0.188 4.157 4.340 0.007 0.000 0.210 53 L C 1.957 178.928 176.870 0.168 0.000 1.073 53 L CA 1.809 56.714 54.840 0.108 0.000 0.748 53 L CB -0.446 41.659 42.059 0.076 0.000 0.891 53 L HN 0.367 nan 8.230 nan 0.000 0.431 54 I N -0.656 120.037 120.570 0.205 0.000 2.252 54 I HA -0.262 3.913 4.170 0.007 0.000 0.245 54 I C 2.417 178.747 176.117 0.356 0.000 1.102 54 I CA 1.390 62.882 61.300 0.319 0.000 1.385 54 I CB -0.399 37.804 38.000 0.338 0.000 1.064 54 I HN 0.349 nan 8.210 nan 0.000 0.414 55 E N 0.651 120.988 120.200 0.227 0.000 2.085 55 E HA -0.234 4.120 4.350 0.007 0.000 0.194 55 E C 2.352 179.075 176.600 0.204 0.000 0.994 55 E CA 1.129 57.634 56.400 0.175 0.000 0.801 55 E CB -0.082 29.683 29.700 0.109 0.000 0.743 55 E HN 0.406 nan 8.360 nan 0.000 0.453 56 R N 0.361 120.968 120.500 0.179 0.000 2.075 56 R HA -0.090 4.254 4.340 0.007 0.000 0.232 56 R C 2.474 178.882 176.300 0.181 0.000 1.126 56 R CA 0.897 57.091 56.100 0.157 0.000 0.963 56 R CB -0.275 30.097 30.300 0.119 0.000 0.858 56 R HN 0.163 nan 8.270 nan 0.000 0.435 57 L N -0.712 120.662 121.223 0.250 0.000 2.046 57 L HA -0.240 4.105 4.340 0.007 0.000 0.208 57 L C 2.339 179.383 176.870 0.290 0.000 1.077 57 L CA 1.407 56.441 54.840 0.322 0.000 0.747 57 L CB -0.561 41.786 42.059 0.480 0.000 0.896 57 L HN 0.196 nan 8.230 nan 0.000 0.432 58 Y N 1.263 121.653 120.300 0.150 0.000 2.097 58 Y HA -0.354 4.199 4.550 0.004 0.000 0.282 58 Y C 2.361 178.124 175.900 -0.229 0.000 1.152 58 Y CA 2.048 59.988 58.100 -0.267 0.000 1.136 58 Y CB -0.222 37.911 38.460 -0.544 0.000 0.975 58 Y HN 0.236 nan 8.280 nan 0.000 0.498 59 D N 0.050 120.494 120.400 0.073 0.000 2.106 59 D HA -0.198 4.446 4.640 0.007 0.000 0.191 59 D C 2.058 178.352 176.300 -0.010 0.000 0.997 59 D CA 1.815 55.870 54.000 0.092 0.000 0.834 59 D CB -0.303 40.614 40.800 0.195 0.000 0.956 59 D HN 0.455 nan 8.370 nan 0.000 0.448 60 E N -0.071 120.133 120.200 0.007 0.000 2.152 60 E HA -0.098 4.257 4.350 0.007 0.000 0.192 60 E C 2.219 178.788 176.600 -0.053 0.000 0.983 60 E CA 0.102 56.502 56.400 -0.000 0.000 0.818 60 E CB -0.256 29.458 29.700 0.024 0.000 0.758 60 E HN 0.225 nan 8.360 nan 0.000 0.467 61 L N 0.640 121.771 121.223 -0.154 0.000 2.056 61 L HA -0.126 4.218 4.340 0.007 0.000 0.207 61 L C 2.292 179.016 176.870 -0.244 0.000 1.078 61 L CA 1.149 55.846 54.840 -0.238 0.000 0.749 61 L CB -0.464 41.317 42.059 -0.464 0.000 0.901 61 L HN -0.127 nan 8.230 nan 0.000 0.433 62 V N -0.182 119.489 119.914 -0.405 0.000 2.282 62 V HA -0.383 3.742 4.120 0.007 0.000 0.249 62 V C 2.580 178.596 176.094 -0.131 0.000 1.057 62 V CA 2.286 64.378 62.300 -0.346 0.000 1.032 62 V CB -0.762 30.777 31.823 -0.473 0.000 0.645 62 V HN 0.587 nan 8.190 nan 0.000 0.447 63 Q N -1.646 118.122 119.800 -0.053 0.000 2.079 63 Q HA -0.219 4.126 4.340 0.007 0.000 0.200 63 Q C 2.218 178.251 176.000 0.055 0.000 0.974 63 Q CA 2.011 57.825 55.803 0.017 0.000 0.840 63 Q CB -0.261 28.506 28.738 0.047 0.000 0.898 63 Q HN 0.757 nan 8.270 nan 0.000 0.430 64 Y N 1.070 121.320 120.300 -0.083 0.000 2.163 64 Y HA -0.107 4.446 4.550 0.006 0.000 0.288 64 Y C 1.735 177.589 175.900 -0.078 0.000 1.136 64 Y CA 1.464 59.523 58.100 -0.067 0.000 1.147 64 Y CB 0.287 38.708 38.460 -0.066 0.000 0.987 64 Y HN -0.116 nan 8.280 nan 0.000 0.509 65 R N -1.454 118.992 120.500 -0.091 0.000 2.365 65 R HA 0.260 4.604 4.340 0.007 0.000 0.223 65 R C 1.486 177.704 176.300 -0.138 0.000 0.899 65 R CA 0.650 56.644 56.100 -0.178 0.000 1.059 65 R CB 0.598 30.815 30.300 -0.137 0.000 1.086 65 R HN 0.509 nan 8.270 nan 0.000 0.522 66 G N 2.011 110.744 108.800 -0.113 0.000 2.268 66 G HA2 -0.311 3.653 3.960 0.007 0.000 0.240 66 G HA3 -0.311 3.653 3.960 0.007 0.000 0.240 66 G C 0.003 174.841 174.900 -0.104 0.000 1.010 66 G CA 0.505 45.551 45.100 -0.090 0.000 0.618 66 G HN 0.490 nan 8.290 nan 0.000 0.516 67 E N -1.703 118.408 120.200 -0.148 0.000 2.437 67 E HA 0.693 5.048 4.350 0.007 0.000 0.280 67 E C -0.568 175.870 176.600 -0.270 0.000 1.044 67 E CA -0.604 55.685 56.400 -0.186 0.000 0.826 67 E CB 0.998 30.633 29.700 -0.108 0.000 1.358 67 E HN 1.286 nan 8.360 nan 0.000 0.459 68 A N 0.959 123.570 122.820 -0.347 0.000 3.150 68 A HA 0.685 5.009 4.320 0.007 0.000 0.328 68 A C 0.058 177.583 177.584 -0.098 0.000 1.104 68 A CA -0.024 51.790 52.037 -0.371 0.000 0.937 68 A CB -0.255 18.202 19.000 -0.906 0.000 1.073 68 A HN 0.683 nan 8.150 nan 0.000 0.497 69 A N 1.303 124.093 122.820 -0.050 0.000 2.386 69 A HA 0.473 4.798 4.320 0.007 0.000 0.248 69 A C 0.759 178.396 177.584 0.089 0.000 1.082 69 A CA -0.274 51.777 52.037 0.024 0.000 0.789 69 A CB -0.156 18.845 19.000 0.002 0.000 1.025 69 A HN 0.961 nan 8.150 nan 0.000 0.490 70 N N -0.329 118.437 118.700 0.110 0.000 2.714 70 N HA -0.220 4.525 4.740 0.007 0.000 0.252 70 N C 0.038 175.669 175.510 0.203 0.000 1.014 70 N CA 1.187 54.312 53.050 0.125 0.000 0.735 70 N CB -1.317 37.222 38.487 0.087 0.000 0.924 70 N HN 0.713 nan 8.380 nan 0.000 0.540 71 F N 1.030 121.034 119.950 0.090 0.000 2.186 71 F HA -0.105 4.433 4.527 0.018 0.000 0.299 71 F C 2.251 178.157 175.800 0.177 0.000 1.090 71 F CA 1.693 59.788 58.000 0.158 0.000 1.307 71 F CB -0.207 38.907 39.000 0.190 0.000 1.019 71 F HN 0.164 nan 8.300 nan 0.000 0.489 72 T N -0.802 113.768 114.554 0.026 0.000 2.777 72 T HA -0.161 4.193 4.350 0.007 0.000 0.266 72 T C 2.266 176.852 174.700 -0.191 0.000 1.040 72 T CA 1.678 63.691 62.100 -0.145 0.000 1.141 72 T CB -0.472 68.354 68.868 -0.069 0.000 0.868 72 T HN 0.209 nan 8.240 nan 0.000 0.444 73 S N 1.006 116.655 115.700 -0.085 0.000 2.368 73 S HA -0.068 4.407 4.470 0.007 0.000 0.225 73 S C 1.638 176.195 174.600 -0.072 0.000 1.030 73 S CA 0.970 59.117 58.200 -0.088 0.000 0.999 73 S CB -0.506 62.682 63.200 -0.019 0.000 0.844 73 S HN 0.536 nan 8.310 nan 0.000 0.459 74 F N 2.459 122.319 119.950 -0.150 0.000 2.126 74 F HA -0.121 4.412 4.527 0.009 0.000 0.299 74 F C 1.761 177.435 175.800 -0.210 0.000 1.096 74 F CA 1.316 59.233 58.000 -0.139 0.000 1.255 74 F CB -0.453 38.497 39.000 -0.083 0.000 0.997 74 F HN 0.102 nan 8.300 nan 0.000 0.479 75 L N -0.025 120.909 121.223 -0.482 0.000 2.046 75 L HA -0.223 4.122 4.340 0.007 0.000 0.208 75 L C 2.717 179.378 176.870 -0.349 0.000 1.077 75 L CA 1.452 55.977 54.840 -0.525 0.000 0.747 75 L CB -0.729 41.025 42.059 -0.509 0.000 0.896 75 L HN 0.088 nan 8.230 nan 0.000 0.432 76 R N -0.469 119.846 120.500 -0.309 0.000 2.083 76 R HA -0.146 4.198 4.340 0.007 0.000 0.237 76 R C 2.238 178.542 176.300 0.007 0.000 1.137 76 R CA 1.445 57.425 56.100 -0.199 0.000 0.951 76 R CB -0.549 29.473 30.300 -0.464 0.000 0.851 76 R HN 0.196 nan 8.270 nan 0.000 0.434 77 V N 0.299 120.132 119.914 -0.136 0.000 2.515 77 V HA -0.273 3.851 4.120 0.007 0.000 0.250 77 V C 2.455 178.445 176.094 -0.172 0.000 1.058 77 V CA 1.346 63.582 62.300 -0.106 0.000 1.064 77 V CB -0.374 31.395 31.823 -0.089 0.000 0.675 77 V HN 0.485 nan 8.190 nan 0.000 0.461 78 C N -0.619 118.456 119.300 -0.374 0.000 2.398 78 C HA -0.241 4.223 4.460 0.007 0.000 0.276 78 C C 2.947 177.872 174.990 -0.110 0.000 1.222 78 C CA 1.284 60.108 59.018 -0.323 0.000 1.746 78 C CB -1.329 26.135 27.740 -0.461 0.000 2.039 78 C HN 0.689 nan 8.230 nan 0.000 0.470 79 C N -0.406 118.862 119.300 -0.053 0.000 2.429 79 C HA -0.096 4.369 4.460 0.007 0.000 0.277 79 C C 2.524 177.534 174.990 0.033 0.000 1.262 79 C CA 0.861 59.879 59.018 0.000 0.000 1.733 79 C CB -1.540 26.182 27.740 -0.030 0.000 2.010 79 C HN 0.634 nan 8.230 nan 0.000 0.483 80 L N 1.129 122.378 121.223 0.044 0.000 2.056 80 L HA -0.066 4.278 4.340 0.007 0.000 0.207 80 L C 2.669 179.553 176.870 0.024 0.000 1.078 80 L CA 1.761 56.620 54.840 0.032 0.000 0.749 80 L CB -0.673 41.431 42.059 0.075 0.000 0.901 80 L HN 0.246 nan 8.230 nan 0.000 0.433 81 R N -2.163 118.353 120.500 0.027 0.000 2.075 81 R HA -0.208 4.136 4.340 0.007 0.000 0.232 81 R C 2.241 178.571 176.300 0.050 0.000 1.126 81 R CA 1.568 57.684 56.100 0.027 0.000 0.963 81 R CB -0.769 29.543 30.300 0.020 0.000 0.858 81 R HN 0.379 nan 8.270 nan 0.000 0.435 82 Y N 2.229 122.492 120.300 -0.061 0.000 2.069 82 Y HA -0.329 4.226 4.550 0.009 0.000 0.278 82 Y C 2.266 178.135 175.900 -0.052 0.000 1.175 82 Y CA 1.751 59.818 58.100 -0.056 0.000 1.134 82 Y CB -0.163 38.258 38.460 -0.064 0.000 0.965 82 Y HN 0.011 nan 8.280 nan 0.000 0.498 83 Q N -0.562 119.162 119.800 -0.126 0.000 2.123 83 Q HA -0.107 4.238 4.340 0.007 0.000 0.199 83 Q C 2.591 178.495 176.000 -0.160 0.000 0.966 83 Q CA 1.505 57.176 55.803 -0.219 0.000 0.845 83 Q CB -0.876 27.797 28.738 -0.109 0.000 0.907 83 Q HN 0.483 nan 8.270 nan 0.000 0.439 84 V N 1.577 121.438 119.914 -0.088 0.000 2.287 84 V HA -0.263 3.861 4.120 0.007 0.000 0.248 84 V C 2.449 178.491 176.094 -0.087 0.000 1.053 84 V CA 1.557 63.818 62.300 -0.065 0.000 1.027 84 V CB -0.661 31.145 31.823 -0.027 0.000 0.646 84 V HN 0.259 nan 8.190 nan 0.000 0.447 85 L N -0.735 120.428 121.223 -0.100 0.000 2.046 85 L HA -0.229 4.115 4.340 0.007 0.000 0.208 85 L C 2.690 179.474 176.870 -0.143 0.000 1.077 85 L CA 1.602 56.379 54.840 -0.104 0.000 0.747 85 L CB -0.637 41.375 42.059 -0.077 0.000 0.896 85 L HN 0.380 nan 8.230 nan 0.000 0.432 86 Q N -0.220 119.441 119.800 -0.232 0.000 2.084 86 Q HA -0.191 4.154 4.340 0.007 0.000 0.202 86 Q C 2.466 178.375 176.000 -0.152 0.000 0.978 86 Q CA 1.584 57.246 55.803 -0.236 0.000 0.844 86 Q CB -0.270 28.244 28.738 -0.374 0.000 0.898 86 Q HN 0.566 nan 8.270 nan 0.000 0.426 87 A N 1.197 123.936 122.820 -0.135 0.000 1.972 87 A HA -0.178 4.147 4.320 0.007 0.000 0.219 87 A C 1.731 179.273 177.584 -0.070 0.000 1.169 87 A CA 1.249 53.232 52.037 -0.090 0.000 0.635 87 A CB -0.156 18.800 19.000 -0.073 0.000 0.810 87 A HN 0.191 nan 8.150 nan 0.000 0.446 88 E N -1.250 118.907 120.200 -0.071 0.000 2.489 88 E HA 0.160 4.514 4.350 0.007 0.000 0.193 88 E C 1.207 177.772 176.600 -0.058 0.000 1.057 88 E CA 0.633 56.998 56.400 -0.057 0.000 0.866 88 E CB -0.239 29.429 29.700 -0.054 0.000 0.916 88 E HN 0.775 nan 8.360 nan 0.000 0.500 89 G N 2.168 110.926 108.800 -0.070 0.000 2.160 89 G HA2 -0.375 3.590 3.960 0.007 0.000 0.251 89 G HA3 -0.375 3.590 3.960 0.007 0.000 0.251 89 G C 0.993 175.858 174.900 -0.058 0.000 1.008 89 G CA 0.737 45.800 45.100 -0.062 0.000 0.724 89 G HN 0.304 nan 8.290 nan 0.000 0.514 90 R N -0.913 119.547 120.500 -0.067 0.000 2.140 90 R HA 0.334 4.679 4.340 0.007 0.000 0.213 90 R C 1.163 177.431 176.300 -0.053 0.000 1.059 90 R CA 0.696 56.760 56.100 -0.061 0.000 1.000 90 R CB 0.349 30.607 30.300 -0.070 0.000 0.910 90 R HN 0.497 nan 8.270 nan 0.000 0.455 91 I N 2.455 122.985 120.570 -0.066 0.000 2.378 91 I HA 0.262 4.437 4.170 0.007 0.000 0.291 91 I C -2.348 173.729 176.117 -0.068 0.000 0.992 91 I CA -2.905 58.363 61.300 -0.052 0.000 1.154 91 I CB 1.942 39.908 38.000 -0.057 0.000 1.315 91 I HN -0.255 nan 8.210 nan 0.000 0.448 92 P HA 0.016 nan 4.420 nan 0.000 0.264 92 P C -0.321 176.947 177.300 -0.054 0.000 1.193 92 P CA -0.245 62.832 63.100 -0.039 0.000 0.763 92 P CB 0.650 32.340 31.700 -0.016 0.000 0.810 93 A N 2.558 125.337 122.820 -0.068 0.000 3.029 93 A HA 0.225 4.549 4.320 0.007 0.000 0.251 93 A C 0.034 177.595 177.584 -0.038 0.000 1.749 93 A CA 0.362 52.350 52.037 -0.082 0.000 1.386 93 A CB -1.341 17.605 19.000 -0.091 0.000 1.043 93 A HN 0.526 nan 8.150 nan 0.000 0.638 94 D N -0.842 119.552 120.400 -0.011 0.000 2.966 94 D HA 0.527 5.172 4.640 0.007 0.000 0.222 94 D C 0.719 177.038 176.300 0.031 0.000 1.292 94 D CA 0.165 54.169 54.000 0.007 0.000 0.907 94 D CB 1.410 42.211 40.800 0.001 0.000 1.621 94 D HN 0.064 nan 8.370 nan 0.000 0.557 95 A N 2.215 125.057 122.820 0.037 0.000 2.067 95 A HA -0.072 4.252 4.320 0.007 0.000 0.219 95 A C 1.878 179.484 177.584 0.037 0.000 1.158 95 A CA 1.938 54.004 52.037 0.048 0.000 0.661 95 A CB -0.738 18.286 19.000 0.041 0.000 0.801 95 A HN 0.688 nan 8.150 nan 0.000 0.452 96 T N -2.978 111.591 114.554 0.026 0.000 3.055 96 T HA 0.160 4.515 4.350 0.007 0.000 0.265 96 T C 0.442 175.155 174.700 0.021 0.000 1.111 96 T CA 0.580 62.692 62.100 0.020 0.000 1.118 96 T CB -0.445 68.431 68.868 0.014 0.000 0.909 96 T HN 0.012 nan 8.240 nan 0.000 0.501 97 V N 4.141 124.070 119.914 0.026 0.000 2.353 97 V HA 0.337 4.461 4.120 0.007 0.000 0.264 97 V C -2.398 173.717 176.094 0.035 0.000 1.049 97 V CA -2.260 60.055 62.300 0.025 0.000 0.896 97 V CB 0.652 32.488 31.823 0.021 0.000 1.025 97 V HN 0.235 nan 8.190 nan 0.000 0.475 98 P HA 0.196 nan 4.420 nan 0.000 0.271 98 P C 1.058 178.380 177.300 0.037 0.000 1.216 98 P CA -0.280 62.839 63.100 0.032 0.000 0.776 98 P CB 0.696 32.410 31.700 0.023 0.000 0.881 99 I N 2.368 122.964 120.570 0.045 0.000 2.361 99 I HA -0.166 4.008 4.170 0.007 0.000 0.251 99 I C 1.962 178.099 176.117 0.034 0.000 1.133 99 I CA 1.492 62.822 61.300 0.050 0.000 1.413 99 I CB -1.109 36.926 38.000 0.059 0.000 1.073 99 I HN 0.469 nan 8.210 nan 0.000 0.424 100 R N 0.877 121.394 120.500 0.027 0.000 2.241 100 R HA -0.091 4.254 4.340 0.007 0.000 0.224 100 R C 2.238 178.550 176.300 0.020 0.000 1.101 100 R CA 1.349 57.463 56.100 0.023 0.000 0.995 100 R CB -0.175 30.138 30.300 0.022 0.000 0.870 100 R HN 0.484 nan 8.270 nan 0.000 0.463 101 S N -0.232 115.480 115.700 0.020 0.000 2.558 101 S HA 0.090 4.565 4.470 0.007 0.000 0.217 101 S C 0.876 175.485 174.600 0.014 0.000 0.975 101 S CA -0.161 58.048 58.200 0.016 0.000 0.912 101 S CB 0.018 63.227 63.200 0.015 0.000 0.776 101 S HN 0.061 nan 8.310 nan 0.000 0.526 102 L N 1.580 122.812 121.223 0.015 0.000 2.456 102 L HA 0.452 4.797 4.340 0.007 0.000 0.257 102 L C 0.104 176.979 176.870 0.008 0.000 1.162 102 L CA -0.730 54.117 54.840 0.011 0.000 0.808 102 L CB 0.297 42.364 42.059 0.013 0.000 1.136 102 L HN 0.113 nan 8.230 nan 0.000 0.466 103 D N 0.352 120.754 120.400 0.002 0.000 2.396 103 D HA 0.298 4.943 4.640 0.007 0.000 0.225 103 D C 0.592 176.890 176.300 -0.004 0.000 1.121 103 D CA -0.251 53.750 54.000 0.001 0.000 0.853 103 D CB 1.828 42.628 40.800 -0.001 0.000 1.043 103 D HN 0.561 nan 8.370 nan 0.000 0.500 104 A N 3.960 126.781 122.820 0.001 0.000 1.972 104 A HA -0.231 4.094 4.320 0.007 0.000 0.219 104 A C 1.895 179.471 177.584 -0.012 0.000 1.169 104 A CA 1.354 53.389 52.037 -0.002 0.000 0.635 104 A CB -0.261 18.744 19.000 0.008 0.000 0.810 104 A HN 0.559 nan 8.150 nan 0.000 0.446 105 Q N -0.114 119.685 119.800 -0.002 0.000 2.061 105 Q HA -0.065 4.279 4.340 0.007 0.000 0.204 105 Q C 2.322 178.305 176.000 -0.028 0.000 0.984 105 Q CA 2.067 57.870 55.803 -0.001 0.000 0.846 105 Q CB -0.668 28.078 28.738 0.012 0.000 0.902 105 Q HN 0.659 nan 8.270 nan 0.000 0.421 106 A N -0.301 122.503 122.820 -0.026 0.000 1.930 106 A HA -0.101 4.223 4.320 0.007 0.000 0.217 106 A C 2.293 179.843 177.584 -0.058 0.000 1.175 106 A CA 1.313 53.328 52.037 -0.036 0.000 0.627 106 A CB -0.618 18.368 19.000 -0.023 0.000 0.815 106 A HN 0.226 nan 8.150 nan 0.000 0.443 107 V N -0.126 119.753 119.914 -0.058 0.000 2.427 107 V HA -0.193 3.931 4.120 0.007 0.000 0.248 107 V C 2.335 178.350 176.094 -0.130 0.000 1.051 107 V CA 1.867 64.124 62.300 -0.071 0.000 1.048 107 V CB -0.558 31.239 31.823 -0.044 0.000 0.666 107 V HN 0.558 nan 8.190 nan 0.000 0.456 108 L N -0.171 120.945 121.223 -0.178 0.000 2.477 108 L HA 0.132 4.477 4.340 0.007 0.000 0.220 108 L C 1.371 177.931 176.870 -0.516 0.000 1.106 108 L CA -0.029 54.579 54.840 -0.387 0.000 0.851 108 L CB -0.222 41.617 42.059 -0.366 0.000 0.994 108 L HN 0.370 nan 8.230 nan 0.000 0.462 109 R N 0.874 121.222 120.500 -0.253 0.000 2.522 109 R HA 0.244 4.589 4.340 0.007 0.000 0.284 109 R C 0.848 177.062 176.300 -0.143 0.000 1.032 109 R CA 0.649 56.653 56.100 -0.159 0.000 1.049 109 R CB 0.028 30.292 30.300 -0.060 0.000 0.956 109 R HN 0.169 nan 8.270 nan 0.000 0.422 110 G N 2.473 111.226 108.800 -0.079 0.000 2.159 110 G HA2 -0.286 3.678 3.960 0.007 0.000 0.256 110 G HA3 -0.286 3.678 3.960 0.007 0.000 0.256 110 G C 0.157 175.038 174.900 -0.032 0.000 0.977 110 G CA 0.125 45.212 45.100 -0.022 0.000 0.652 110 G HN 0.536 nan 8.290 nan 0.000 0.531 111 L N 1.179 122.323 121.223 -0.132 0.000 2.467 111 L HA 0.302 4.647 4.340 0.007 0.000 0.270 111 L C -1.143 175.805 176.870 0.129 0.000 1.205 111 L CA -1.608 53.192 54.840 -0.068 0.000 0.828 111 L CB 0.244 42.162 42.059 -0.235 0.000 1.101 111 L HN -0.032 nan 8.230 nan 0.000 0.479 112 P HA -0.033 nan 4.420 nan 0.000 0.268 112 P C -0.075 177.342 177.300 0.196 0.000 1.208 112 P CA -0.032 63.142 63.100 0.123 0.000 0.777 112 P CB 0.659 32.404 31.700 0.075 0.000 0.875 113 A N 2.893 125.791 122.820 0.130 0.000 2.067 113 A HA -0.164 4.161 4.320 0.007 0.000 0.219 113 A C 1.609 179.229 177.584 0.060 0.000 1.158 113 A CA 1.377 53.459 52.037 0.074 0.000 0.661 113 A CB -1.041 17.966 19.000 0.011 0.000 0.801 113 A HN 0.709 nan 8.150 nan 0.000 0.452 114 N N 0.033 118.779 118.700 0.076 0.000 2.467 114 N HA 0.010 4.754 4.740 0.007 0.000 0.184 114 N C 1.021 176.588 175.510 0.095 0.000 1.106 114 N CA 0.607 53.695 53.050 0.064 0.000 0.892 114 N CB -0.328 38.186 38.487 0.046 0.000 0.969 114 N HN 0.491 nan 8.380 nan 0.000 0.454 115 L N -0.863 120.453 121.223 0.155 0.000 2.616 115 L HA 0.267 4.612 4.340 0.007 0.000 0.229 115 L C -0.249 176.792 176.870 0.285 0.000 1.110 115 L CA -0.217 54.727 54.840 0.172 0.000 0.884 115 L CB -0.052 42.081 42.059 0.124 0.000 1.115 115 L HN 0.227 nan 8.230 nan 0.000 0.481 116 Y N -3.952 116.375 120.300 0.045 0.000 2.702 116 Y HA 0.438 4.992 4.550 0.007 0.000 0.336 116 Y C -1.845 174.100 175.900 0.076 0.000 1.203 116 Y CA -1.529 56.607 58.100 0.059 0.000 1.072 116 Y CB 1.016 39.504 38.460 0.046 0.000 1.327 116 Y HN -0.272 nan 8.280 nan 0.000 0.456 117 D N 1.366 121.729 120.400 -0.061 0.000 2.233 117 D HA 0.208 4.853 4.640 0.007 0.000 0.240 117 D C 0.660 176.816 176.300 -0.240 0.000 1.074 117 D CA 0.198 54.119 54.000 -0.131 0.000 0.838 117 D CB 2.174 43.066 40.800 0.153 0.000 1.124 117 D HN 0.725 nan 8.370 nan 0.000 0.475 118 S N 3.446 118.934 115.700 -0.354 0.000 2.515 118 S HA -0.095 4.380 4.470 0.007 0.000 0.231 118 S C 1.102 175.717 174.600 0.025 0.000 0.987 118 S CA -0.002 58.071 58.200 -0.211 0.000 0.936 118 S CB 0.059 63.144 63.200 -0.191 0.000 0.766 118 S HN 0.486 nan 8.310 nan 0.000 0.528 119 R N 3.633 124.175 120.500 0.071 0.000 2.370 119 R HA 0.252 4.597 4.340 0.007 0.000 0.309 119 R C -2.479 173.971 176.300 0.250 0.000 1.059 119 R CA -1.649 54.533 56.100 0.136 0.000 0.981 119 R CB 0.319 30.668 30.300 0.082 0.000 0.972 119 R HN 0.188 nan 8.270 nan 0.000 0.437 120 P HA 0.000 nan 4.420 nan 0.000 0.272 120 P C -0.256 177.163 177.300 0.198 0.000 1.230 120 P CA -0.170 63.022 63.100 0.152 0.000 0.788 120 P CB 0.724 32.486 31.700 0.103 0.000 0.949 121 L N 0.792 122.068 121.223 0.088 0.000 2.452 121 L HA 0.225 4.569 4.340 0.007 0.000 0.267 121 L C 1.712 178.643 176.870 0.101 0.000 1.188 121 L CA -0.081 54.808 54.840 0.083 0.000 0.821 121 L CB -0.061 41.980 42.059 -0.031 0.000 1.102 121 L HN 0.533 nan 8.230 nan 0.000 0.470 122 G N 0.000 108.868 108.800 0.114 0.000 5.446 122 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 122 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 122 G CA 0.000 45.145 45.100 0.074 0.000 0.502 122 G HN 0.000 nan 8.290 nan 0.000 0.925