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 3odk_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPPGWEKAMS RSSGRVYYFN HITNASQWER PSXXXXXXXX XXXXEPARVR DATA SEQUENCE CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL DATA SEQUENCE ASQFSDCSSA KARGDLGAFS RGQMQKPFED ASFALRTGEM SGPVFTDSGI DATA SEQUENCE HIILRTE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.934 176.870 0.107 0.000 1.165 7 L CA 0.000 54.887 54.840 0.078 0.000 0.813 7 L CB 0.000 42.140 42.059 0.135 0.000 0.961 8 P HA 0.061 nan 4.420 nan 0.000 0.272 8 P C -2.564 174.839 177.300 0.170 0.000 1.239 8 P CA -0.628 62.562 63.100 0.149 0.000 0.807 8 P CB -0.537 31.279 31.700 0.193 0.000 0.951 9 P HA -0.077 nan 4.420 nan 0.000 0.252 9 P C 0.984 178.207 177.300 -0.129 0.000 1.147 9 P CA 1.883 64.985 63.100 0.004 0.000 0.779 9 P CB -0.624 31.073 31.700 -0.006 0.000 0.733 10 G N 1.914 110.607 108.800 -0.179 0.000 2.196 10 G HA2 -0.271 3.692 3.960 0.004 0.000 0.268 10 G HA3 -0.271 3.692 3.960 0.004 0.000 0.268 10 G C -0.166 174.410 174.900 -0.539 0.000 0.975 10 G CA -0.405 44.375 45.100 -0.533 0.000 0.648 10 G HN 0.454 nan 8.290 nan 0.000 0.538 11 W N 1.874 123.036 121.300 -0.230 0.000 2.485 11 W HA 0.548 5.211 4.660 0.004 0.000 0.315 11 W C 0.471 176.881 176.519 -0.181 0.000 1.304 11 W CA -0.496 56.732 57.345 -0.196 0.000 1.345 11 W CB 0.592 29.994 29.460 -0.098 0.000 1.368 11 W HN 0.040 nan 8.180 nan 0.000 0.497 12 E N 3.129 123.246 120.200 -0.139 0.000 2.244 12 E HA 0.318 4.671 4.350 0.004 0.000 0.266 12 E C -0.620 175.925 176.600 -0.092 0.000 0.914 12 E CA -1.169 55.133 56.400 -0.162 0.000 0.794 12 E CB 2.313 31.809 29.700 -0.340 0.000 1.210 12 E HN 0.323 nan 8.360 nan 0.000 0.414 13 K N 0.337 120.717 120.400 -0.034 0.000 2.090 13 K HA 0.695 5.017 4.320 0.004 0.000 0.250 13 K C -0.654 175.895 176.600 -0.084 0.000 1.004 13 K CA -0.263 55.903 56.287 -0.202 0.000 0.919 13 K CB 1.062 33.391 32.500 -0.285 0.000 1.045 13 K HN 0.605 nan 8.250 nan 0.000 0.471 14 A N 1.472 124.117 122.820 -0.291 0.000 2.483 14 A HA 0.554 4.877 4.320 0.004 0.000 0.306 14 A C -1.922 175.507 177.584 -0.258 0.000 1.137 14 A CA -0.805 51.087 52.037 -0.242 0.000 0.626 14 A CB 1.033 19.872 19.000 -0.269 0.000 1.352 14 A HN 0.592 nan 8.150 nan 0.000 0.508 15 M N 1.243 120.810 119.600 -0.056 0.000 2.181 15 M HA 0.515 4.997 4.480 0.004 0.000 0.323 15 M C 0.135 176.643 176.300 0.346 0.000 1.004 15 M CA -0.147 55.233 55.300 0.133 0.000 0.941 15 M CB 1.645 34.291 32.600 0.077 0.000 1.579 15 M HN 0.904 nan 8.290 nan 0.000 0.427 16 S N 4.001 119.973 115.700 0.453 0.000 2.498 16 S HA 0.151 4.623 4.470 0.004 0.000 0.281 16 S C 0.985 175.683 174.600 0.164 0.000 1.265 16 S CA -0.260 58.110 58.200 0.284 0.000 1.071 16 S CB 0.266 63.692 63.200 0.376 0.000 0.894 16 S HN 0.805 nan 8.310 nan 0.000 0.491 17 R N 3.262 123.811 120.500 0.082 0.000 2.363 17 R HA 0.241 4.583 4.340 0.004 0.000 0.236 17 R C 0.897 177.226 176.300 0.049 0.000 0.966 17 R CA 0.156 56.289 56.100 0.055 0.000 1.100 17 R CB -0.178 30.137 30.300 0.025 0.000 1.125 17 R HN 0.476 nan 8.270 nan 0.000 0.514 18 S N 0.113 115.857 115.700 0.073 0.000 2.691 18 S HA -0.017 4.456 4.470 0.004 0.000 0.241 18 S C 1.527 176.173 174.600 0.076 0.000 1.077 18 S CA 0.454 58.695 58.200 0.068 0.000 0.900 18 S CB 0.725 63.971 63.200 0.078 0.000 0.805 18 S HN 0.541 nan 8.310 nan 0.000 0.529 19 S N 0.130 115.899 115.700 0.115 0.000 2.520 19 S HA 0.406 4.878 4.470 0.004 0.000 0.219 19 S C 1.497 176.154 174.600 0.095 0.000 1.028 19 S CA 0.711 58.965 58.200 0.089 0.000 0.921 19 S CB 0.326 63.567 63.200 0.068 0.000 0.844 19 S HN 0.786 nan 8.310 nan 0.000 0.495 20 G N 1.889 110.766 108.800 0.128 0.000 2.168 20 G HA2 -0.307 3.655 3.960 0.004 0.000 0.257 20 G HA3 -0.307 3.655 3.960 0.004 0.000 0.257 20 G C 0.042 175.024 174.900 0.135 0.000 0.997 20 G CA 0.493 45.663 45.100 0.117 0.000 0.708 20 G HN 0.709 nan 8.290 nan 0.000 0.520 21 R N 0.192 120.807 120.500 0.192 0.000 2.540 21 R HA 0.544 4.886 4.340 0.004 0.000 0.287 21 R C 1.074 177.596 176.300 0.369 0.000 0.980 21 R CA -0.107 56.114 56.100 0.200 0.000 0.966 21 R CB 1.196 31.554 30.300 0.097 0.000 1.106 21 R HN 0.420 nan 8.270 nan 0.000 0.480 22 V N 3.155 123.235 119.914 0.277 0.000 2.814 22 V HA 0.083 4.206 4.120 0.004 0.000 0.307 22 V C -0.313 176.075 176.094 0.491 0.000 1.089 22 V CA 0.150 62.591 62.300 0.236 0.000 1.212 22 V CB -0.718 31.156 31.823 0.085 0.000 0.912 22 V HN 0.837 nan 8.190 nan 0.000 0.497 23 Y N 2.651 122.989 120.300 0.063 0.000 2.689 23 Y HA 0.796 5.349 4.550 0.005 0.000 0.333 23 Y C -1.842 174.005 175.900 -0.088 0.000 1.208 23 Y CA -1.934 56.211 58.100 0.074 0.000 1.055 23 Y CB 1.471 39.789 38.460 -0.236 0.000 1.304 23 Y HN 0.479 nan 8.280 nan 0.000 0.455 24 Y N 2.634 123.012 120.300 0.131 0.000 2.446 24 Y HA 0.669 5.222 4.550 0.004 0.000 0.345 24 Y C -0.695 175.521 175.900 0.528 0.000 0.984 24 Y CA -1.918 56.309 58.100 0.212 0.000 1.058 24 Y CB 1.595 40.211 38.460 0.260 0.000 1.220 24 Y HN 0.676 nan 8.280 nan 0.000 0.455 25 F N 0.007 120.146 119.950 0.314 0.000 2.577 25 F HA 0.643 5.173 4.527 0.004 0.000 0.318 25 F C -0.701 175.023 175.800 -0.127 0.000 1.065 25 F CA -1.098 57.010 58.000 0.179 0.000 0.929 25 F CB 1.662 40.761 39.000 0.166 0.000 1.237 25 F HN 0.396 nan 8.300 nan 0.000 0.468 26 N N 1.332 119.694 118.700 -0.563 0.000 2.446 26 N HA 0.120 4.863 4.740 0.004 0.000 0.265 26 N C 0.135 175.377 175.510 -0.448 0.000 0.975 26 N CA -0.414 52.060 53.050 -0.960 0.000 0.928 26 N CB 0.787 38.331 38.487 -1.572 0.000 1.160 26 N HN 1.009 nan 8.380 nan 0.000 0.495 27 H N 2.997 121.866 119.070 -0.336 0.000 2.556 27 H HA 0.202 4.760 4.556 0.004 0.000 0.268 27 H C 1.069 176.349 175.328 -0.080 0.000 0.996 27 H CA 0.718 56.728 56.048 -0.063 0.000 1.157 27 H CB 0.146 29.912 29.762 0.006 0.000 1.355 27 H HN 0.529 nan 8.280 nan 0.000 0.597 28 I N 0.220 120.540 120.570 -0.416 0.000 3.265 28 I HA -0.007 4.165 4.170 0.004 0.000 0.282 28 I C 1.429 177.459 176.117 -0.144 0.000 1.207 28 I CA 1.154 62.321 61.300 -0.221 0.000 1.449 28 I CB 0.308 38.137 38.000 -0.285 0.000 1.121 28 I HN 0.530 nan 8.210 nan 0.000 0.442 29 T N -4.136 110.293 114.554 -0.207 0.000 3.043 29 T HA 0.218 4.570 4.350 0.004 0.000 0.272 29 T C 0.592 175.252 174.700 -0.066 0.000 0.990 29 T CA -0.131 61.889 62.100 -0.133 0.000 0.897 29 T CB -0.243 68.519 68.868 -0.177 0.000 1.111 29 T HN 0.280 nan 8.240 nan 0.000 0.529 30 N N 1.039 119.705 118.700 -0.057 0.000 2.708 30 N HA -0.159 4.584 4.740 0.004 0.000 0.251 30 N C 0.172 175.707 175.510 0.041 0.000 1.123 30 N CA 0.082 53.161 53.050 0.047 0.000 0.739 30 N CB -1.273 37.285 38.487 0.119 0.000 1.113 30 N HN 0.817 nan 8.380 nan 0.000 0.561 31 A N 0.812 123.601 122.820 -0.051 0.000 2.407 31 A HA 0.560 4.882 4.320 0.004 0.000 0.248 31 A C 0.586 178.235 177.584 0.108 0.000 1.082 31 A CA 0.408 52.461 52.037 0.026 0.000 0.785 31 A CB 0.522 19.533 19.000 0.017 0.000 1.020 31 A HN 0.412 nan 8.150 nan 0.000 0.489 32 S N 1.499 117.315 115.700 0.193 0.000 2.594 32 S HA 0.643 5.116 4.470 0.004 0.000 0.296 32 S C -0.847 173.873 174.600 0.200 0.000 1.124 32 S CA -0.753 57.617 58.200 0.284 0.000 1.011 32 S CB 1.232 64.550 63.200 0.196 0.000 1.016 32 S HN 1.006 nan 8.310 nan 0.000 0.485 33 Q N 1.536 121.516 119.800 0.300 0.000 2.456 33 Q HA 0.535 4.878 4.340 0.004 0.000 0.283 33 Q C -0.740 175.376 176.000 0.193 0.000 1.084 33 Q CA -1.189 54.705 55.803 0.151 0.000 0.801 33 Q CB 0.821 29.663 28.738 0.175 0.000 1.434 33 Q HN 0.665 nan 8.270 nan 0.000 0.419 34 W N 0.772 122.245 121.300 0.288 0.000 2.444 34 W HA 0.020 4.682 4.660 0.003 0.000 0.308 34 W C 0.122 176.822 176.519 0.301 0.000 1.183 34 W CA 0.391 57.931 57.345 0.326 0.000 1.340 34 W CB 0.252 29.829 29.460 0.195 0.000 1.138 34 W HN 0.609 nan 8.180 nan 0.000 0.510 35 E N 1.061 121.448 120.200 0.311 0.000 2.383 35 E HA 0.067 4.420 4.350 0.004 0.000 0.264 35 E C 0.089 176.439 176.600 -0.416 0.000 1.050 35 E CA -0.517 55.912 56.400 0.047 0.000 0.896 35 E CB 0.262 29.961 29.700 -0.003 0.000 0.982 35 E HN -0.052 nan 8.360 nan 0.000 0.424 36 R N 3.344 123.516 120.500 -0.548 0.000 2.538 36 R HA 0.053 4.396 4.340 0.004 0.000 0.282 36 R C -1.905 173.896 176.300 -0.833 0.000 1.009 36 R CA -1.211 54.239 56.100 -1.083 0.000 1.063 36 R CB -0.012 30.033 30.300 -0.426 0.000 0.945 36 R HN 0.340 nan 8.270 nan 0.000 0.414 37 P HA -0.146 nan 4.420 nan 0.000 0.268 37 P C -0.202 176.765 177.300 -0.555 0.000 1.189 37 P CA 0.411 62.901 63.100 -1.016 0.000 0.771 37 P CB 0.318 31.115 31.700 -1.505 0.000 0.822 52 P HA 0.073 nan 4.420 nan 0.000 0.266 52 P C 0.029 177.420 177.300 0.152 0.000 1.186 52 P CA 0.188 63.341 63.100 0.089 0.000 0.767 52 P CB 0.812 32.548 31.700 0.060 0.000 0.820 53 A N 3.353 126.234 122.820 0.101 0.000 1.943 53 A HA 0.048 4.370 4.320 0.004 0.000 0.213 53 A C 1.000 178.693 177.584 0.182 0.000 1.181 53 A CA 0.657 52.754 52.037 0.100 0.000 0.653 53 A CB 0.017 19.044 19.000 0.046 0.000 0.833 53 A HN 0.661 nan 8.150 nan 0.000 0.451 54 R N -0.814 119.745 120.500 0.098 0.000 2.803 54 R HA 0.612 4.955 4.340 0.004 0.000 0.276 54 R C -1.194 174.963 176.300 -0.238 0.000 0.978 54 R CA -0.502 55.586 56.100 -0.020 0.000 0.939 54 R CB 2.068 32.337 30.300 -0.052 0.000 1.179 54 R HN 0.212 nan 8.270 nan 0.000 0.472 55 V N -1.702 117.832 119.914 -0.632 0.000 3.007 55 V HA 0.651 4.774 4.120 0.004 0.000 0.311 55 V C -0.746 174.891 176.094 -0.762 0.000 1.120 55 V CA -1.196 60.672 62.300 -0.720 0.000 0.980 55 V CB 2.213 33.450 31.823 -0.976 0.000 1.033 55 V HN 0.806 nan 8.190 nan 0.000 0.429 56 R N 1.335 121.589 120.500 -0.410 0.000 2.437 56 R HA 0.809 5.152 4.340 0.004 0.000 0.310 56 R C -1.553 174.697 176.300 -0.083 0.000 0.955 56 R CA -0.158 55.830 56.100 -0.187 0.000 0.851 56 R CB 1.466 31.713 30.300 -0.089 0.000 1.161 56 R HN 0.998 nan 8.270 nan 0.000 0.446 57 C N 1.633 121.011 119.300 0.129 0.000 2.898 57 C HA 0.624 5.086 4.460 0.004 0.000 0.304 57 C C -0.501 174.580 174.990 0.153 0.000 1.237 57 C CA -0.494 58.603 59.018 0.132 0.000 1.529 57 C CB 2.420 30.310 27.740 0.250 0.000 2.021 57 C HN 0.852 nan 8.230 nan 0.000 0.474 58 S N -0.219 115.521 115.700 0.066 0.000 2.607 58 S HA 0.816 5.289 4.470 0.004 0.000 0.303 58 S C -0.946 173.865 174.600 0.352 0.000 1.086 58 S CA -0.528 57.772 58.200 0.167 0.000 0.995 58 S CB 1.344 64.554 63.200 0.017 0.000 1.084 58 S HN 0.990 nan 8.310 nan 0.000 0.507 59 H N -0.750 118.596 119.070 0.459 0.000 3.017 59 H HA 0.753 5.312 4.556 0.005 0.000 0.346 59 H C -1.747 173.885 175.328 0.507 0.000 1.286 59 H CA -1.181 55.250 56.048 0.638 0.000 1.120 59 H CB 0.991 31.134 29.762 0.635 0.000 1.860 59 H HN 0.516 nan 8.280 nan 0.000 0.542 60 L N 2.960 124.271 121.223 0.146 0.000 2.376 60 L HA 0.463 4.805 4.340 0.004 0.000 0.275 60 L C -1.760 174.974 176.870 -0.227 0.000 0.987 60 L CA -1.218 53.500 54.840 -0.203 0.000 0.828 60 L CB 1.543 43.374 42.059 -0.379 0.000 1.249 60 L HN 0.643 nan 8.230 nan 0.000 0.409 61 L N 5.914 126.914 121.223 -0.372 0.000 2.317 61 L HA 0.625 4.967 4.340 0.004 0.000 0.281 61 L C -1.151 175.579 176.870 -0.232 0.000 1.024 61 L CA -0.228 54.385 54.840 -0.379 0.000 0.810 61 L CB 1.914 43.695 42.059 -0.463 0.000 1.240 61 L HN 0.350 nan 8.230 nan 0.000 0.427 62 V N 5.621 125.398 119.914 -0.229 0.000 2.325 62 V HA 0.401 4.524 4.120 0.004 0.000 0.280 62 V C 0.118 176.063 176.094 -0.247 0.000 1.016 62 V CA -0.877 61.321 62.300 -0.170 0.000 0.818 62 V CB 0.962 32.726 31.823 -0.097 0.000 1.019 62 V HN 0.739 nan 8.190 nan 0.000 0.434 63 K N 3.378 123.634 120.400 -0.241 0.000 2.149 63 K HA 0.517 4.840 4.320 0.004 0.000 0.245 63 K C -0.290 176.182 176.600 -0.214 0.000 1.024 63 K CA -0.415 55.691 56.287 -0.302 0.000 0.899 63 K CB 0.597 32.976 32.500 -0.202 0.000 1.038 63 K HN 0.927 nan 8.250 nan 0.000 0.496 64 H N -3.064 115.976 119.070 -0.050 0.000 2.942 64 H HA 0.170 4.728 4.556 0.004 0.000 0.316 64 H C 0.626 175.942 175.328 -0.019 0.000 1.323 64 H CA -0.664 55.364 56.048 -0.033 0.000 1.144 64 H CB 0.272 30.023 29.762 -0.018 0.000 1.866 64 H HN 0.495 nan 8.280 nan 0.000 0.545 65 S N -0.605 115.214 115.700 0.199 0.000 2.370 65 S HA -0.247 4.225 4.470 0.004 0.000 0.226 65 S C 1.274 175.939 174.600 0.108 0.000 1.033 65 S CA 1.639 59.893 58.200 0.090 0.000 1.011 65 S CB -0.669 62.542 63.200 0.019 0.000 0.852 65 S HN 0.692 nan 8.310 nan 0.000 0.457 66 Q N 1.386 121.228 119.800 0.071 0.000 2.482 66 Q HA 0.239 4.582 4.340 0.004 0.000 0.209 66 Q C 0.195 176.361 176.000 0.277 0.000 0.961 66 Q CA -0.038 55.798 55.803 0.056 0.000 0.945 66 Q CB -0.036 28.608 28.738 -0.157 0.000 1.012 66 Q HN 0.473 nan 8.270 nan 0.000 0.515 67 S N 0.222 116.183 115.700 0.434 0.000 2.584 67 S HA 0.042 4.515 4.470 0.004 0.000 0.270 67 S C 1.043 175.702 174.600 0.098 0.000 1.346 67 S CA -0.380 57.925 58.200 0.174 0.000 1.018 67 S CB 1.128 64.305 63.200 -0.039 0.000 0.899 67 S HN 0.348 nan 8.310 nan 0.000 0.542 68 R N 1.386 121.921 120.500 0.058 0.000 2.103 68 R HA -0.082 4.260 4.340 0.004 0.000 0.234 68 R C 0.025 176.342 176.300 0.028 0.000 1.132 68 R CA 1.448 57.574 56.100 0.043 0.000 0.925 68 R CB -0.014 30.305 30.300 0.031 0.000 0.842 68 R HN 0.539 nan 8.270 nan 0.000 0.430 69 R N 0.723 121.231 120.500 0.012 0.000 2.335 69 R HA 0.255 4.598 4.340 0.004 0.000 0.302 69 R C -2.352 173.945 176.300 -0.005 0.000 1.147 69 R CA -1.796 54.308 56.100 0.006 0.000 1.111 69 R CB 1.598 31.901 30.300 0.004 0.000 1.122 69 R HN 0.178 nan 8.270 nan 0.000 0.557 70 P HA -0.037 nan 4.420 nan 0.000 0.251 70 P C -0.663 176.623 177.300 -0.023 0.000 1.624 70 P CA 0.559 63.656 63.100 -0.004 0.000 0.907 70 P CB 0.172 31.883 31.700 0.018 0.000 1.867 71 S N 0.094 115.774 115.700 -0.034 0.000 2.541 71 S HA 0.741 5.213 4.470 0.004 0.000 0.271 71 S C -1.143 173.424 174.600 -0.054 0.000 1.133 71 S CA -0.367 57.810 58.200 -0.038 0.000 0.876 71 S CB 1.116 64.308 63.200 -0.013 0.000 1.105 71 S HN 0.146 nan 8.310 nan 0.000 0.470 72 S N 3.783 119.436 115.700 -0.079 0.000 2.565 72 S HA 0.335 4.807 4.470 0.004 0.000 0.274 72 S C 0.731 175.258 174.600 -0.120 0.000 1.144 72 S CA -0.662 57.468 58.200 -0.116 0.000 0.849 72 S CB 0.034 63.074 63.200 -0.267 0.000 1.103 72 S HN 1.319 nan 8.310 nan 0.000 0.455 73 W N 2.173 123.462 121.300 -0.019 0.000 2.316 73 W HA -0.200 4.462 4.660 0.003 0.000 0.275 73 W C 0.816 177.323 176.519 -0.019 0.000 1.198 73 W CA 1.312 58.645 57.345 -0.020 0.000 1.161 73 W CB -0.871 28.575 29.460 -0.024 0.000 1.135 73 W HN 0.747 nan 8.180 nan 0.000 0.567 74 R N 0.195 120.301 120.500 -0.657 0.000 2.206 74 R HA 0.106 4.449 4.340 0.004 0.000 0.198 74 R C 0.516 176.651 176.300 -0.275 0.000 0.986 74 R CA 0.597 56.311 56.100 -0.644 0.000 1.029 74 R CB 0.313 30.038 30.300 -0.959 0.000 0.966 74 R HN 0.187 nan 8.270 nan 0.000 0.487 75 Q N -0.269 119.405 119.800 -0.210 0.000 2.364 75 Q HA 0.032 4.375 4.340 0.004 0.000 0.257 75 Q C -0.654 175.294 176.000 -0.085 0.000 0.956 75 Q CA -0.208 55.522 55.803 -0.121 0.000 0.924 75 Q CB 1.979 30.640 28.738 -0.128 0.000 1.413 75 Q HN 0.002 nan 8.270 nan 0.000 0.418 76 E N 3.006 123.178 120.200 -0.047 0.000 2.152 76 E HA -0.018 4.335 4.350 0.004 0.000 0.192 76 E C -0.355 176.229 176.600 -0.025 0.000 0.983 76 E CA 0.756 57.139 56.400 -0.027 0.000 0.818 76 E CB 0.483 30.176 29.700 -0.012 0.000 0.758 76 E HN 0.353 nan 8.360 nan 0.000 0.467 77 K N 0.687 121.070 120.400 -0.028 0.000 2.578 77 K HA 0.250 4.572 4.320 0.004 0.000 0.250 77 K C -1.357 175.226 176.600 -0.029 0.000 0.955 77 K CA -0.556 55.718 56.287 -0.022 0.000 0.825 77 K CB 0.989 33.482 32.500 -0.012 0.000 1.151 77 K HN -0.038 nan 8.250 nan 0.000 0.432 78 I N 3.592 124.143 120.570 -0.031 0.000 2.529 78 I HA 0.027 4.200 4.170 0.004 0.000 0.284 78 I C 1.454 177.567 176.117 -0.008 0.000 1.082 78 I CA 0.338 61.620 61.300 -0.031 0.000 1.406 78 I CB 1.663 39.638 38.000 -0.041 0.000 1.405 78 I HN 0.858 nan 8.210 nan 0.000 0.548 79 T N 2.191 116.740 114.554 -0.009 0.000 2.964 79 T HA 0.119 4.471 4.350 0.004 0.000 0.250 79 T C 0.818 175.520 174.700 0.002 0.000 0.982 79 T CA -0.531 61.567 62.100 -0.003 0.000 0.959 79 T CB -0.013 68.849 68.868 -0.010 0.000 1.141 79 T HN 0.580 nan 8.240 nan 0.000 0.494 80 R N 2.982 123.482 120.500 -0.000 0.000 2.619 80 R HA 0.203 4.545 4.340 0.004 0.000 0.268 80 R C 0.497 176.813 176.300 0.028 0.000 0.990 80 R CA 0.470 56.573 56.100 0.004 0.000 1.092 80 R CB -0.379 29.917 30.300 -0.007 0.000 0.935 80 R HN 0.368 nan 8.270 nan 0.000 0.415 81 T N -0.412 114.148 114.554 0.010 0.000 2.689 81 T HA 0.051 4.404 4.350 0.004 0.000 0.308 81 T C 1.037 175.749 174.700 0.020 0.000 1.021 81 T CA -0.176 61.922 62.100 -0.003 0.000 0.973 81 T CB 0.843 69.701 68.868 -0.017 0.000 1.113 81 T HN 0.800 nan 8.240 nan 0.000 0.522 82 K N -0.188 120.185 120.400 -0.045 0.000 2.076 82 K HA -0.072 4.251 4.320 0.004 0.000 0.204 82 K C 2.342 178.985 176.600 0.072 0.000 1.051 82 K CA 1.003 57.289 56.287 -0.001 0.000 0.949 82 K CB -0.221 32.194 32.500 -0.143 0.000 0.726 82 K HN 0.800 nan 8.250 nan 0.000 0.443 83 E N 0.848 121.067 120.200 0.032 0.000 2.118 83 E HA -0.241 4.111 4.350 0.004 0.000 0.195 83 E C 1.518 178.128 176.600 0.016 0.000 0.992 83 E CA 1.489 57.909 56.400 0.033 0.000 0.804 83 E CB 0.126 29.832 29.700 0.009 0.000 0.741 83 E HN 0.384 nan 8.360 nan 0.000 0.458 84 E N -0.113 120.088 120.200 0.002 0.000 2.072 84 E HA -0.124 4.229 4.350 0.004 0.000 0.190 84 E C 2.037 178.612 176.600 -0.043 0.000 0.982 84 E CA 0.676 57.060 56.400 -0.026 0.000 0.803 84 E CB -0.095 29.590 29.700 -0.026 0.000 0.755 84 E HN 0.317 nan 8.360 nan 0.000 0.453 85 A N 1.493 124.310 122.820 -0.004 0.000 1.873 85 A HA -0.239 4.084 4.320 0.004 0.000 0.218 85 A C 2.198 179.736 177.584 -0.077 0.000 1.193 85 A CA 1.461 53.481 52.037 -0.028 0.000 0.629 85 A CB -0.814 18.218 19.000 0.054 0.000 0.826 85 A HN 0.251 nan 8.150 nan 0.000 0.447 86 L N -0.212 120.993 121.223 -0.031 0.000 1.990 86 L HA -0.224 4.119 4.340 0.004 0.000 0.213 86 L C 2.297 179.116 176.870 -0.084 0.000 1.072 86 L CA 2.711 57.527 54.840 -0.041 0.000 0.755 86 L CB -0.720 41.383 42.059 0.073 0.000 0.889 86 L HN 0.577 nan 8.230 nan 0.000 0.432 87 E N -0.710 119.441 120.200 -0.081 0.000 2.049 87 E HA -0.283 4.069 4.350 0.004 0.000 0.198 87 E C 2.285 178.751 176.600 -0.223 0.000 1.007 87 E CA 1.983 58.311 56.400 -0.120 0.000 0.809 87 E CB -0.328 29.310 29.700 -0.102 0.000 0.749 87 E HN 0.511 nan 8.360 nan 0.000 0.450 88 L N 0.528 121.586 121.223 -0.276 0.000 2.042 88 L HA -0.216 4.126 4.340 0.004 0.000 0.210 88 L C 2.392 178.838 176.870 -0.706 0.000 1.076 88 L CA 0.555 55.092 54.840 -0.505 0.000 0.749 88 L CB -0.238 41.580 42.059 -0.403 0.000 0.893 88 L HN 0.287 nan 8.230 nan 0.000 0.432 89 I N 0.015 120.362 120.570 -0.372 0.000 2.252 89 I HA -0.261 3.912 4.170 0.004 0.000 0.245 89 I C 2.224 178.229 176.117 -0.186 0.000 1.102 89 I CA 1.316 62.479 61.300 -0.227 0.000 1.385 89 I CB -1.088 36.837 38.000 -0.125 0.000 1.064 89 I HN 0.371 nan 8.210 nan 0.000 0.414 90 N N 1.140 119.742 118.700 -0.164 0.000 2.149 90 N HA -0.141 4.602 4.740 0.004 0.000 0.188 90 N C 1.915 177.345 175.510 -0.134 0.000 1.019 90 N CA 1.541 54.530 53.050 -0.101 0.000 0.857 90 N CB -0.555 37.886 38.487 -0.077 0.000 0.997 90 N HN 0.419 nan 8.380 nan 0.000 0.426 91 G N -0.305 108.330 108.800 -0.275 0.000 2.418 91 G HA2 -0.219 3.744 3.960 0.004 0.000 0.217 91 G HA3 -0.219 3.744 3.960 0.004 0.000 0.217 91 G C 1.332 176.128 174.900 -0.173 0.000 1.158 91 G CA 0.456 45.384 45.100 -0.286 0.000 0.771 91 G HN 0.415 nan 8.290 nan 0.000 0.545 92 Y N 0.085 120.324 120.300 -0.100 0.000 2.337 92 Y HA 0.124 4.675 4.550 0.003 0.000 0.293 92 Y C 2.712 178.591 175.900 -0.034 0.000 1.123 92 Y CA -0.162 57.886 58.100 -0.087 0.000 1.201 92 Y CB -0.032 38.352 38.460 -0.125 0.000 1.011 92 Y HN 0.103 nan 8.280 nan 0.000 0.545 93 I N 0.271 120.912 120.570 0.118 0.000 2.226 93 I HA -0.343 3.830 4.170 0.004 0.000 0.245 93 I C 2.304 178.471 176.117 0.083 0.000 1.100 93 I CA 1.475 62.835 61.300 0.100 0.000 1.374 93 I CB -0.376 37.666 38.000 0.070 0.000 1.057 93 I HN 0.340 nan 8.210 nan 0.000 0.413 94 Q N 0.637 120.467 119.800 0.051 0.000 2.050 94 Q HA -0.244 4.099 4.340 0.004 0.000 0.202 94 Q C 2.243 178.283 176.000 0.066 0.000 0.980 94 Q CA 1.545 57.377 55.803 0.048 0.000 0.840 94 Q CB -0.138 28.612 28.738 0.020 0.000 0.898 94 Q HN 0.463 nan 8.270 nan 0.000 0.424 95 K N 0.365 120.811 120.400 0.076 0.000 2.103 95 K HA -0.133 4.189 4.320 0.004 0.000 0.207 95 K C 2.018 178.675 176.600 0.094 0.000 1.048 95 K CA 1.103 57.443 56.287 0.087 0.000 0.930 95 K CB -0.100 32.466 32.500 0.110 0.000 0.716 95 K HN 0.195 nan 8.250 nan 0.000 0.444 96 I N 1.088 121.723 120.570 0.109 0.000 2.163 96 I HA -0.273 3.900 4.170 0.004 0.000 0.240 96 I C 2.190 178.374 176.117 0.111 0.000 1.081 96 I CA 1.309 62.681 61.300 0.119 0.000 1.353 96 I CB -0.173 37.919 38.000 0.154 0.000 1.054 96 I HN 0.079 nan 8.210 nan 0.000 0.407 97 K N 0.572 121.036 120.400 0.107 0.000 2.152 97 K HA -0.156 4.167 4.320 0.004 0.000 0.206 97 K C 1.943 178.598 176.600 0.091 0.000 1.048 97 K CA 1.809 58.157 56.287 0.101 0.000 0.933 97 K CB -0.160 32.399 32.500 0.099 0.000 0.721 97 K HN 0.396 nan 8.250 nan 0.000 0.447 98 S N -1.024 114.725 115.700 0.082 0.000 2.605 98 S HA 0.129 4.602 4.470 0.004 0.000 0.217 98 S C 1.360 175.999 174.600 0.066 0.000 0.958 98 S CA 0.316 58.559 58.200 0.072 0.000 0.919 98 S CB 0.447 63.685 63.200 0.063 0.000 0.780 98 S HN 0.430 nan 8.310 nan 0.000 0.507 99 G N 1.655 110.498 108.800 0.071 0.000 2.196 99 G HA2 -0.434 3.529 3.960 0.004 0.000 0.268 99 G HA3 -0.434 3.529 3.960 0.004 0.000 0.268 99 G C 0.635 175.570 174.900 0.059 0.000 0.975 99 G CA 0.725 45.864 45.100 0.064 0.000 0.648 99 G HN 0.603 nan 8.290 nan 0.000 0.538 100 E N -0.236 120.000 120.200 0.060 0.000 2.171 100 E HA -0.098 4.254 4.350 0.004 0.000 0.197 100 E C 0.661 177.299 176.600 0.062 0.000 0.997 100 E CA 1.476 57.910 56.400 0.057 0.000 0.810 100 E CB 0.048 29.783 29.700 0.058 0.000 0.738 100 E HN 0.548 nan 8.360 nan 0.000 0.467 101 E N 0.500 120.742 120.200 0.071 0.000 2.413 101 E HA 0.144 4.497 4.350 0.004 0.000 0.277 101 E C -1.483 175.164 176.600 0.077 0.000 0.958 101 E CA -0.642 55.800 56.400 0.071 0.000 0.779 101 E CB 1.640 31.387 29.700 0.079 0.000 1.278 101 E HN 0.132 nan 8.360 nan 0.000 0.456 102 D N -0.204 120.241 120.400 0.076 0.000 2.272 102 D HA 0.189 4.831 4.640 0.004 0.000 0.247 102 D C 0.950 177.326 176.300 0.128 0.000 0.990 102 D CA -0.750 53.317 54.000 0.111 0.000 0.931 102 D CB 0.689 41.555 40.800 0.110 0.000 1.195 102 D HN 0.337 nan 8.370 nan 0.000 0.477 103 F N 0.863 120.835 119.950 0.038 0.000 2.063 103 F HA -0.333 4.197 4.527 0.005 0.000 0.297 103 F C 1.910 177.721 175.800 0.018 0.000 1.099 103 F CA 2.287 60.308 58.000 0.035 0.000 1.220 103 F CB 0.085 39.112 39.000 0.046 0.000 0.972 103 F HN 0.389 nan 8.300 nan 0.000 0.487 104 E N -0.307 120.076 120.200 0.304 0.000 2.038 104 E HA -0.218 4.135 4.350 0.004 0.000 0.195 104 E C 2.436 179.063 176.600 0.044 0.000 1.000 104 E CA 1.506 58.023 56.400 0.195 0.000 0.803 104 E CB -0.823 28.963 29.700 0.143 0.000 0.750 104 E HN 0.348 nan 8.360 nan 0.000 0.448 105 S N -0.095 115.617 115.700 0.020 0.000 2.354 105 S HA -0.159 4.313 4.470 0.004 0.000 0.219 105 S C 1.887 176.432 174.600 -0.091 0.000 1.035 105 S CA 1.312 59.495 58.200 -0.030 0.000 1.037 105 S CB -0.420 62.778 63.200 -0.003 0.000 0.956 105 S HN 0.199 nan 8.310 nan 0.000 0.428 106 L N 1.171 122.338 121.223 -0.093 0.000 2.043 106 L HA -0.157 4.185 4.340 0.004 0.000 0.212 106 L C 2.897 179.637 176.870 -0.217 0.000 1.075 106 L CA 1.419 56.181 54.840 -0.130 0.000 0.752 106 L CB -0.828 41.050 42.059 -0.302 0.000 0.891 106 L HN 0.421 nan 8.230 nan 0.000 0.432 107 A N -0.798 121.860 122.820 -0.271 0.000 1.902 107 A HA -0.171 4.152 4.320 0.004 0.000 0.217 107 A C 2.464 180.011 177.584 -0.062 0.000 1.181 107 A CA 1.968 53.882 52.037 -0.205 0.000 0.623 107 A CB -0.583 18.326 19.000 -0.151 0.000 0.818 107 A HN 0.341 nan 8.150 nan 0.000 0.443 108 S N -0.891 114.767 115.700 -0.069 0.000 2.515 108 S HA -0.070 4.402 4.470 0.004 0.000 0.231 108 S C 1.875 176.424 174.600 -0.085 0.000 0.987 108 S CA 1.195 59.353 58.200 -0.070 0.000 0.936 108 S CB -0.103 63.050 63.200 -0.079 0.000 0.766 108 S HN 0.698 nan 8.310 nan 0.000 0.528 109 Q N -1.428 118.252 119.800 -0.199 0.000 2.548 109 Q HA 0.249 4.592 4.340 0.004 0.000 0.230 109 Q C 1.013 176.780 176.000 -0.388 0.000 0.899 109 Q CA 0.546 56.107 55.803 -0.405 0.000 0.936 109 Q CB 0.136 28.267 28.738 -1.012 0.000 1.114 109 Q HN 0.546 nan 8.270 nan 0.000 0.606 110 F N 0.126 120.048 119.950 -0.046 0.000 2.622 110 F HA 0.200 4.729 4.527 0.002 0.000 0.288 110 F C 1.180 176.909 175.800 -0.118 0.000 1.120 110 F CA -0.419 57.504 58.000 -0.128 0.000 1.423 110 F CB 0.450 39.289 39.000 -0.268 0.000 1.127 110 F HN -0.186 nan 8.300 nan 0.000 0.588 111 S N 1.458 117.211 115.700 0.089 0.000 2.673 111 S HA -0.111 4.361 4.470 0.004 0.000 0.308 111 S C 0.931 175.565 174.600 0.057 0.000 1.246 111 S CA -0.185 58.037 58.200 0.036 0.000 1.077 111 S CB -0.023 63.193 63.200 0.028 0.000 0.814 111 S HN 0.202 nan 8.310 nan 0.000 0.503 112 D N 2.815 123.152 120.400 -0.105 0.000 2.363 112 D HA 0.024 4.666 4.640 0.004 0.000 0.226 112 D C 0.686 176.976 176.300 -0.017 0.000 1.020 112 D CA 0.226 54.104 54.000 -0.204 0.000 0.892 112 D CB -0.120 40.547 40.800 -0.222 0.000 0.900 112 D HN 0.450 nan 8.370 nan 0.000 0.531 113 C N 1.120 120.479 119.300 0.098 0.000 2.398 113 C HA 0.222 4.684 4.460 0.004 0.000 0.364 113 C C 2.370 177.586 174.990 0.376 0.000 1.219 113 C CA -0.211 58.924 59.018 0.194 0.000 2.312 113 C CB 0.849 28.694 27.740 0.173 0.000 2.428 113 C HN 0.315 nan 8.230 nan 0.000 0.564 114 S N 2.219 118.082 115.700 0.273 0.000 2.453 114 S HA -0.129 4.344 4.470 0.004 0.000 0.231 114 S C 1.613 176.205 174.600 -0.013 0.000 1.005 114 S CA 1.312 59.574 58.200 0.103 0.000 0.949 114 S CB -0.686 62.551 63.200 0.063 0.000 0.774 114 S HN 1.210 nan 8.310 nan 0.000 0.510 115 S N 2.009 117.757 115.700 0.080 0.000 2.520 115 S HA 0.032 4.505 4.470 0.004 0.000 0.249 115 S C 1.856 176.493 174.600 0.062 0.000 0.983 115 S CA 0.683 58.933 58.200 0.082 0.000 0.958 115 S CB -0.850 62.461 63.200 0.185 0.000 0.750 115 S HN 0.803 nan 8.310 nan 0.000 0.527 116 A N 2.246 125.091 122.820 0.042 0.000 1.940 116 A HA -0.095 4.227 4.320 0.004 0.000 0.219 116 A C 2.161 179.663 177.584 -0.137 0.000 1.176 116 A CA 1.693 53.730 52.037 0.000 0.000 0.631 116 A CB -0.624 18.447 19.000 0.117 0.000 0.814 116 A HN 0.421 nan 8.150 nan 0.000 0.446 117 K N -0.037 120.203 120.400 -0.267 0.000 2.362 117 K HA -0.013 4.309 4.320 0.004 0.000 0.202 117 K C 1.146 177.673 176.600 -0.123 0.000 1.045 117 K CA 1.118 57.252 56.287 -0.255 0.000 0.936 117 K CB -0.488 31.841 32.500 -0.285 0.000 0.747 117 K HN 0.454 nan 8.250 nan 0.000 0.467 118 A N 0.002 122.785 122.820 -0.061 0.000 2.827 118 A HA 0.285 4.607 4.320 0.004 0.000 0.300 118 A C -0.368 177.235 177.584 0.031 0.000 1.237 118 A CA -0.431 51.598 52.037 -0.013 0.000 0.964 118 A CB -0.316 18.687 19.000 0.006 0.000 1.143 118 A HN 0.300 nan 8.150 nan 0.000 0.554 119 R N -1.152 119.362 120.500 0.023 0.000 3.627 119 R HA -0.266 4.077 4.340 0.004 0.000 0.281 119 R C 1.163 177.566 176.300 0.172 0.000 1.140 119 R CA 0.871 57.017 56.100 0.077 0.000 0.761 119 R CB -2.214 28.129 30.300 0.071 0.000 1.181 119 R HN 1.750 nan 8.270 nan 0.000 0.472 120 G N -0.142 108.758 108.800 0.167 0.000 2.179 120 G HA2 -0.365 3.597 3.960 0.004 0.000 0.260 120 G HA3 -0.365 3.597 3.960 0.004 0.000 0.260 120 G C -0.047 175.028 174.900 0.292 0.000 0.977 120 G CA 0.206 45.476 45.100 0.284 0.000 0.641 120 G HN 0.552 nan 8.290 nan 0.000 0.533 121 D N -0.079 120.428 120.400 0.177 0.000 2.488 121 D HA 0.307 4.949 4.640 0.004 0.000 0.238 121 D C 1.503 177.888 176.300 0.141 0.000 1.138 121 D CA 0.156 54.238 54.000 0.137 0.000 0.873 121 D CB 0.278 41.127 40.800 0.081 0.000 1.183 121 D HN 0.181 nan 8.370 nan 0.000 0.458 122 L N 2.581 123.886 121.223 0.136 0.000 2.906 122 L HA 0.353 4.696 4.340 0.004 0.000 0.255 122 L C 1.181 178.114 176.870 0.105 0.000 1.166 122 L CA 0.019 54.904 54.840 0.075 0.000 0.977 122 L CB -0.359 41.681 42.059 -0.031 0.000 1.313 122 L HN 0.720 nan 8.230 nan 0.000 0.549 123 G N 0.877 109.754 108.800 0.127 0.000 2.819 123 G HA2 -0.105 3.857 3.960 0.004 0.000 0.682 123 G HA3 -0.105 3.857 3.960 0.004 0.000 0.682 123 G C 0.058 175.089 174.900 0.218 0.000 1.481 123 G CA -0.483 44.693 45.100 0.126 0.000 0.904 123 G HN 0.402 nan 8.290 nan 0.000 0.563 124 A N 0.241 123.136 122.820 0.125 0.000 2.492 124 A HA 0.882 5.205 4.320 0.004 0.000 0.236 124 A C 0.184 177.895 177.584 0.212 0.000 1.078 124 A CA 1.573 53.647 52.037 0.060 0.000 0.773 124 A CB 0.099 19.096 19.000 -0.004 0.000 1.023 124 A HN 2.381 nan 8.150 nan 0.000 0.504 125 F N -1.501 118.449 119.950 -0.000 0.000 2.793 125 F HA 0.591 5.121 4.527 0.004 0.000 0.316 125 F C -0.303 175.561 175.800 0.106 0.000 1.147 125 F CA -0.293 57.732 58.000 0.042 0.000 0.930 125 F CB 0.334 39.360 39.000 0.043 0.000 1.277 125 F HN 0.888 nan 8.300 nan 0.000 0.443 126 S N 0.698 116.609 115.700 0.352 0.000 2.874 126 S HA 0.726 5.199 4.470 0.004 0.000 0.318 126 S C -0.463 174.435 174.600 0.497 0.000 1.109 126 S CA -1.354 57.093 58.200 0.412 0.000 0.878 126 S CB 1.643 64.975 63.200 0.220 0.000 1.307 126 S HN 0.900 nan 8.310 nan 0.000 0.592 127 R N -0.577 120.074 120.500 0.251 0.000 2.747 127 R HA 0.454 4.797 4.340 0.004 0.000 0.278 127 R C 1.653 178.025 176.300 0.120 0.000 1.153 127 R CA 0.617 56.781 56.100 0.106 0.000 1.206 127 R CB -0.674 29.508 30.300 -0.197 0.000 1.161 127 R HN 1.217 nan 8.270 nan 0.000 0.589 128 G N -0.048 108.798 108.800 0.077 0.000 2.494 128 G HA2 -0.399 3.564 3.960 0.004 0.000 0.252 128 G HA3 -0.399 3.564 3.960 0.004 0.000 0.252 128 G C 1.025 175.974 174.900 0.083 0.000 1.025 128 G CA 1.049 46.187 45.100 0.065 0.000 0.638 128 G HN 0.645 nan 8.290 nan 0.000 0.544 129 Q N -0.847 119.033 119.800 0.134 0.000 2.046 129 Q HA 0.144 4.487 4.340 0.004 0.000 0.200 129 Q C 1.630 177.638 176.000 0.013 0.000 0.975 129 Q CA 0.912 56.773 55.803 0.097 0.000 0.836 129 Q CB -0.033 28.808 28.738 0.171 0.000 0.896 129 Q HN 0.526 nan 8.270 nan 0.000 0.428 130 M N 0.567 120.177 119.600 0.017 0.000 2.649 130 M HA 0.228 4.711 4.480 0.004 0.000 0.294 130 M C -0.068 176.233 176.300 0.002 0.000 1.206 130 M CA -0.435 54.810 55.300 -0.090 0.000 0.928 130 M CB 0.908 33.403 32.600 -0.176 0.000 1.571 130 M HN 0.032 nan 8.290 nan 0.000 0.501 131 Q N 0.522 120.300 119.800 -0.037 0.000 2.349 131 Q HA -0.057 4.286 4.340 0.004 0.000 0.287 131 Q C 0.652 176.715 176.000 0.105 0.000 1.044 131 Q CA 0.231 56.052 55.803 0.030 0.000 0.918 131 Q CB 0.738 29.488 28.738 0.019 0.000 1.242 131 Q HN 0.384 nan 8.270 nan 0.000 0.405 132 K N 2.793 123.252 120.400 0.098 0.000 2.032 132 K HA -0.152 4.171 4.320 0.004 0.000 0.209 132 K C -1.037 175.641 176.600 0.130 0.000 1.048 132 K CA 1.776 58.129 56.287 0.109 0.000 0.927 132 K CB -0.863 31.683 32.500 0.076 0.000 0.712 132 K HN 0.421 nan 8.250 nan 0.000 0.441 133 P HA -0.073 nan 4.420 nan 0.000 0.221 133 P C 0.972 178.347 177.300 0.124 0.000 1.150 133 P CA 0.842 64.019 63.100 0.128 0.000 0.800 133 P CB -0.012 31.779 31.700 0.152 0.000 0.787 134 F N 0.761 120.690 119.950 -0.036 0.000 2.163 134 F HA -0.070 4.459 4.527 0.004 0.000 0.297 134 F C 2.311 178.128 175.800 0.029 0.000 1.094 134 F CA 1.279 59.213 58.000 -0.109 0.000 1.290 134 F CB -0.175 38.667 39.000 -0.264 0.000 1.017 134 F HN -0.139 nan 8.300 nan 0.000 0.483 135 E N 0.176 120.566 120.200 0.317 0.000 2.017 135 E HA -0.256 4.096 4.350 0.004 0.000 0.193 135 E C 1.795 178.600 176.600 0.343 0.000 0.997 135 E CA 1.861 58.512 56.400 0.417 0.000 0.804 135 E CB -0.195 29.724 29.700 0.364 0.000 0.757 135 E HN 0.330 nan 8.360 nan 0.000 0.448 136 D N 0.131 120.647 120.400 0.193 0.000 2.104 136 D HA -0.170 4.472 4.640 0.004 0.000 0.194 136 D C 1.797 178.142 176.300 0.075 0.000 0.994 136 D CA 1.520 55.597 54.000 0.128 0.000 0.830 136 D CB -0.464 40.379 40.800 0.071 0.000 0.959 136 D HN 0.312 nan 8.370 nan 0.000 0.452 137 A N 0.416 123.235 122.820 -0.002 0.000 1.865 137 A HA -0.199 4.124 4.320 0.004 0.000 0.217 137 A C 2.364 179.881 177.584 -0.112 0.000 1.191 137 A CA 2.193 54.176 52.037 -0.090 0.000 0.623 137 A CB -0.834 18.073 19.000 -0.155 0.000 0.826 137 A HN 0.196 nan 8.150 nan 0.000 0.444 138 S N -1.416 114.192 115.700 -0.152 0.000 2.440 138 S HA -0.094 4.378 4.470 0.004 0.000 0.238 138 S C 1.205 175.635 174.600 -0.283 0.000 1.010 138 S CA 1.358 59.428 58.200 -0.215 0.000 0.972 138 S CB -0.423 62.725 63.200 -0.087 0.000 0.774 138 S HN 0.550 nan 8.310 nan 0.000 0.501 139 F N -0.066 119.848 119.950 -0.060 0.000 2.721 139 F HA 0.401 4.931 4.527 0.005 0.000 0.301 139 F C 1.894 177.660 175.800 -0.057 0.000 1.096 139 F CA 0.148 58.112 58.000 -0.061 0.000 1.308 139 F CB 0.204 39.182 39.000 -0.036 0.000 1.086 139 F HN 0.157 nan 8.300 nan 0.000 0.587 140 A N -0.455 122.406 122.820 0.068 0.000 2.229 140 A HA 0.334 4.656 4.320 0.004 0.000 0.211 140 A C 0.779 178.369 177.584 0.010 0.000 1.193 140 A CA -0.079 51.970 52.037 0.020 0.000 0.879 140 A CB -0.188 18.773 19.000 -0.064 0.000 0.911 140 A HN 0.117 nan 8.150 nan 0.000 0.492 141 L N 0.396 121.606 121.223 -0.021 0.000 2.436 141 L HA 0.382 4.724 4.340 0.004 0.000 0.265 141 L C 0.437 177.309 176.870 0.003 0.000 1.168 141 L CA -0.394 54.446 54.840 -0.000 0.000 0.815 141 L CB 0.523 42.547 42.059 -0.058 0.000 1.109 141 L HN 0.195 nan 8.230 nan 0.000 0.462 142 R N -0.176 120.341 120.500 0.029 0.000 2.604 142 R HA 0.294 4.636 4.340 0.004 0.000 0.287 142 R C -0.698 175.581 176.300 -0.034 0.000 0.970 142 R CA -0.561 55.536 56.100 -0.006 0.000 0.946 142 R CB 1.556 31.861 30.300 0.008 0.000 1.127 142 R HN 0.551 nan 8.270 nan 0.000 0.473 143 T N 2.318 116.837 114.554 -0.058 0.000 2.308 143 T HA 0.036 4.389 4.350 0.004 0.000 0.204 143 T C 1.166 175.838 174.700 -0.047 0.000 1.089 143 T CA 1.702 63.764 62.100 -0.064 0.000 1.419 143 T CB -0.515 68.318 68.868 -0.059 0.000 1.041 143 T HN 0.899 nan 8.240 nan 0.000 0.458 144 G N 3.109 111.876 108.800 -0.054 0.000 2.307 144 G HA2 -0.172 3.790 3.960 0.004 0.000 0.210 144 G HA3 -0.172 3.790 3.960 0.004 0.000 0.210 144 G C -0.124 174.763 174.900 -0.023 0.000 1.005 144 G CA -0.327 44.750 45.100 -0.038 0.000 0.634 144 G HN 0.690 nan 8.290 nan 0.000 0.496 145 E N 1.183 121.377 120.200 -0.010 0.000 2.360 145 E HA 0.471 4.823 4.350 0.004 0.000 0.269 145 E C 0.275 176.875 176.600 0.001 0.000 1.022 145 E CA -0.057 56.359 56.400 0.026 0.000 0.887 145 E CB 1.262 31.004 29.700 0.070 0.000 0.990 145 E HN 0.436 nan 8.360 nan 0.000 0.426 146 M N 1.956 121.581 119.600 0.040 0.000 2.359 146 M HA 0.136 4.618 4.480 0.004 0.000 0.322 146 M C 0.207 176.549 176.300 0.070 0.000 1.166 146 M CA -0.266 55.069 55.300 0.057 0.000 1.067 146 M CB 1.178 33.857 32.600 0.132 0.000 1.523 146 M HN 0.587 nan 8.290 nan 0.000 0.467 147 S N 1.943 117.682 115.700 0.065 0.000 2.693 147 S HA 0.713 5.185 4.470 0.004 0.000 0.276 147 S C 0.266 174.918 174.600 0.087 0.000 1.192 147 S CA -0.528 57.699 58.200 0.045 0.000 0.994 147 S CB 1.181 64.383 63.200 0.004 0.000 1.012 147 S HN 0.855 nan 8.310 nan 0.000 0.550 148 G N 0.283 109.126 108.800 0.072 0.000 2.494 148 G HA2 0.508 4.471 3.960 0.004 0.000 0.270 148 G HA3 0.508 4.471 3.960 0.004 0.000 0.270 148 G C -2.696 172.263 174.900 0.097 0.000 1.423 148 G CA -1.636 43.518 45.100 0.090 0.000 1.055 148 G HN 0.684 nan 8.290 nan 0.000 0.536 149 P HA 0.264 nan 4.420 nan 0.000 0.271 149 P C -0.785 176.588 177.300 0.121 0.000 1.220 149 P CA 0.002 63.136 63.100 0.057 0.000 0.768 149 P CB 1.395 33.121 31.700 0.042 0.000 0.848 150 V N 4.908 124.869 119.914 0.079 0.000 2.588 150 V HA 0.394 4.516 4.120 0.004 0.000 0.304 150 V C -0.318 175.896 176.094 0.200 0.000 1.042 150 V CA -0.444 61.979 62.300 0.205 0.000 0.877 150 V CB 1.456 33.358 31.823 0.132 0.000 0.996 150 V HN 0.318 nan 8.190 nan 0.000 0.425 151 F N 3.006 123.081 119.950 0.208 0.000 2.427 151 F HA 0.727 5.257 4.527 0.005 0.000 0.346 151 F C 0.682 176.618 175.800 0.227 0.000 1.120 151 F CA -0.256 57.878 58.000 0.222 0.000 1.033 151 F CB 2.156 41.251 39.000 0.158 0.000 1.126 151 F HN 0.622 nan 8.300 nan 0.000 0.462 152 T N -2.103 112.692 114.554 0.402 0.000 2.804 152 T HA 0.294 4.647 4.350 0.004 0.000 0.290 152 T C 0.292 175.147 174.700 0.259 0.000 1.099 152 T CA -0.859 61.427 62.100 0.310 0.000 1.011 152 T CB 1.479 70.549 68.868 0.338 0.000 1.291 152 T HN 0.337 nan 8.240 nan 0.000 0.523 153 D N 0.403 120.916 120.400 0.188 0.000 2.403 153 D HA 0.036 4.678 4.640 0.004 0.000 0.227 153 D C 1.540 177.909 176.300 0.115 0.000 0.995 153 D CA 0.701 54.792 54.000 0.152 0.000 0.928 153 D CB -0.005 40.859 40.800 0.107 0.000 0.887 153 D HN 0.481 nan 8.370 nan 0.000 0.529 154 S N -0.996 114.762 115.700 0.096 0.000 2.506 154 S HA 0.396 4.869 4.470 0.004 0.000 0.230 154 S C 1.244 175.750 174.600 -0.156 0.000 1.066 154 S CA 0.412 58.613 58.200 0.003 0.000 0.940 154 S CB 1.447 64.671 63.200 0.039 0.000 0.818 154 S HN 0.439 nan 8.310 nan 0.000 0.518 155 G N 0.737 109.422 108.800 -0.191 0.000 2.498 155 G HA2 0.378 4.341 3.960 0.004 0.000 0.181 155 G HA3 0.378 4.341 3.960 0.004 0.000 0.181 155 G C -1.916 172.794 174.900 -0.315 0.000 1.169 155 G CA -0.904 43.907 45.100 -0.481 0.000 0.992 155 G HN 0.168 nan 8.290 nan 0.000 0.490 156 I N 1.720 122.052 120.570 -0.397 0.000 2.433 156 I HA 0.439 4.612 4.170 0.004 0.000 0.292 156 I C -0.503 175.458 176.117 -0.260 0.000 1.001 156 I CA -0.808 60.285 61.300 -0.345 0.000 1.119 156 I CB 1.851 39.578 38.000 -0.456 0.000 1.289 156 I HN 0.407 nan 8.210 nan 0.000 0.438 157 H N 6.187 125.249 119.070 -0.015 0.000 2.573 157 H HA 0.598 5.156 4.556 0.005 0.000 0.351 157 H C -0.783 174.613 175.328 0.114 0.000 1.163 157 H CA -0.773 55.362 56.048 0.145 0.000 1.205 157 H CB 2.834 32.837 29.762 0.401 0.000 1.605 157 H HN 0.353 nan 8.280 nan 0.000 0.525 158 I N 3.295 124.049 120.570 0.306 0.000 2.406 158 I HA 0.270 4.442 4.170 0.004 0.000 0.290 158 I C -0.260 176.146 176.117 0.483 0.000 0.999 158 I CA -0.434 61.055 61.300 0.315 0.000 1.124 158 I CB 1.614 39.774 38.000 0.266 0.000 1.289 158 I HN 0.287 nan 8.210 nan 0.000 0.441 159 I N 6.952 127.705 120.570 0.306 0.000 2.382 159 I HA 0.324 4.496 4.170 0.004 0.000 0.286 159 I C -0.825 175.300 176.117 0.013 0.000 1.002 159 I CA -0.700 60.681 61.300 0.136 0.000 1.135 159 I CB 1.952 39.837 38.000 -0.192 0.000 1.288 159 I HN 0.331 nan 8.210 nan 0.000 0.448 160 L N 7.298 128.405 121.223 -0.194 0.000 2.322 160 L HA 0.519 4.861 4.340 0.004 0.000 0.279 160 L C -0.055 176.677 176.870 -0.230 0.000 1.036 160 L CA -0.204 54.430 54.840 -0.343 0.000 0.807 160 L CB 1.351 42.902 42.059 -0.846 0.000 1.226 160 L HN 0.582 nan 8.230 nan 0.000 0.433 161 R N 1.841 122.237 120.500 -0.173 0.000 2.338 161 R HA 0.416 4.759 4.340 0.004 0.000 0.317 161 R C 0.119 176.335 176.300 -0.140 0.000 0.968 161 R CA 0.386 56.393 56.100 -0.155 0.000 0.849 161 R CB 1.155 31.359 30.300 -0.160 0.000 1.128 161 R HN 0.892 nan 8.270 nan 0.000 0.448 162 T N -0.001 114.477 114.554 -0.127 0.000 3.042 162 T HA 0.216 4.568 4.350 0.004 0.000 0.245 162 T C 0.185 174.831 174.700 -0.090 0.000 1.029 162 T CA 0.093 62.132 62.100 -0.101 0.000 1.120 162 T CB 0.192 69.012 68.868 -0.080 0.000 0.917 162 T HN 0.663 nan 8.240 nan 0.000 0.467 163 E N 0.000 120.134 120.200 -0.110 0.000 2.725 163 E HA 0.000 4.353 4.350 0.004 0.000 0.291 163 E CA 0.000 56.337 56.400 -0.106 0.000 0.976 163 E CB 0.000 29.649 29.700 -0.085 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440