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 3lor_1_C DATA FIRST_RESID 6 DATA SEQUENCE NAPLLELDVQ EWVNHEGLSN EDLRGKVVVV EVFQXLCPGC VNHGVPQAQK DATA SEQUENCE IHRXIDESQV QVIGLHSVFE HHDVXTPEAL KVFIDEFGIK FPVAVDXPRE DATA SEQUENCE GQRIPSTXKK YRLEGTPSII LADRKGRIRQ VQFGQVDDFV LGLLLGSLLS DATA SEQUENCE ET 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.514 175.510 0.007 0.000 1.280 6 N CA 0.000 53.053 53.050 0.005 0.000 0.885 6 N CB 0.000 38.488 38.487 0.001 0.000 1.341 7 A N 2.214 125.036 122.820 0.003 0.000 2.488 7 A HA 0.591 4.911 4.320 -0.001 0.000 0.249 7 A C -2.256 175.333 177.584 0.009 0.000 1.083 7 A CA -0.411 51.626 52.037 0.001 0.000 0.768 7 A CB -0.613 18.381 19.000 -0.010 0.000 1.017 7 A HN 0.608 nan 8.150 nan 0.000 0.496 8 P HA 0.365 nan 4.420 nan 0.000 0.274 8 P C -0.438 176.880 177.300 0.031 0.000 1.231 8 P CA -0.339 62.788 63.100 0.044 0.000 0.790 8 P CB 0.410 32.167 31.700 0.094 0.000 0.951 9 L N 1.162 122.416 121.223 0.051 0.000 2.464 9 L HA 0.182 4.522 4.340 -0.001 0.000 0.264 9 L C 0.742 177.655 176.870 0.071 0.000 1.199 9 L CA -0.799 54.069 54.840 0.047 0.000 0.818 9 L CB -0.006 42.084 42.059 0.052 0.000 1.102 9 L HN 0.279 nan 8.230 nan 0.000 0.473 10 L N 2.109 123.360 121.223 0.047 0.000 2.260 10 L HA 0.272 4.611 4.340 -0.001 0.000 0.289 10 L C -0.638 176.315 176.870 0.137 0.000 1.057 10 L CA 0.380 55.258 54.840 0.064 0.000 0.811 10 L CB 0.420 42.483 42.059 0.006 0.000 1.184 10 L HN 0.508 nan 8.230 nan 0.000 0.429 11 E N 6.108 126.450 120.200 0.236 0.000 2.325 11 E HA 0.334 4.683 4.350 -0.001 0.000 0.248 11 E C -1.177 175.533 176.600 0.182 0.000 0.912 11 E CA -0.371 56.134 56.400 0.176 0.000 0.782 11 E CB 1.244 31.019 29.700 0.126 0.000 1.264 11 E HN 0.570 nan 8.360 nan 0.000 0.417 12 L N 2.833 124.157 121.223 0.168 0.000 2.380 12 L HA 0.252 4.592 4.340 -0.001 0.000 0.273 12 L C -0.071 176.848 176.870 0.082 0.000 1.138 12 L CA -0.289 54.632 54.840 0.136 0.000 0.832 12 L CB 0.458 42.605 42.059 0.147 0.000 1.124 12 L HN 0.379 nan 8.230 nan 0.000 0.454 13 D N 3.697 124.112 120.400 0.024 0.000 2.427 13 D HA 0.342 4.982 4.640 -0.001 0.000 0.226 13 D C -0.608 175.668 176.300 -0.040 0.000 1.076 13 D CA -0.095 53.904 54.000 -0.002 0.000 0.849 13 D CB 2.226 43.009 40.800 -0.028 0.000 1.052 13 D HN 0.050 nan 8.370 nan 0.000 0.515 14 V N 2.845 122.736 119.914 -0.039 0.000 2.444 14 V HA 0.103 4.222 4.120 -0.001 0.000 0.294 14 V C 1.368 177.414 176.094 -0.080 0.000 1.022 14 V CA -0.578 61.642 62.300 -0.133 0.000 0.850 14 V CB 2.153 33.835 31.823 -0.235 0.000 0.992 14 V HN 0.476 nan 8.190 nan 0.000 0.426 15 Q N 3.900 123.646 119.800 -0.090 0.000 2.046 15 Q HA -0.061 4.278 4.340 -0.001 0.000 0.200 15 Q C 0.309 176.295 176.000 -0.023 0.000 0.975 15 Q CA 1.645 57.423 55.803 -0.042 0.000 0.836 15 Q CB 0.442 29.158 28.738 -0.036 0.000 0.896 15 Q HN 0.904 nan 8.270 nan 0.000 0.428 16 E N -2.068 118.088 120.200 -0.073 0.000 2.390 16 E HA 0.245 4.595 4.350 -0.001 0.000 0.280 16 E C -1.806 174.744 176.600 -0.084 0.000 0.992 16 E CA -0.857 55.542 56.400 -0.001 0.000 0.790 16 E CB 0.006 29.736 29.700 0.051 0.000 1.248 16 E HN 0.089 nan 8.360 nan 0.000 0.447 17 W N 1.785 123.127 121.300 0.070 0.000 2.316 17 W HA 0.388 5.048 4.660 -0.001 0.000 0.308 17 W C 0.593 177.164 176.519 0.086 0.000 1.106 17 W CA -0.479 56.921 57.345 0.092 0.000 1.262 17 W CB 1.617 31.145 29.460 0.113 0.000 1.233 17 W HN 0.422 nan 8.180 nan 0.000 0.447 18 V N 3.042 123.112 119.914 0.259 0.000 3.235 18 V HA -0.152 3.968 4.120 -0.001 0.000 0.259 18 V C 1.032 177.226 176.094 0.166 0.000 1.133 18 V CA 1.446 63.845 62.300 0.166 0.000 1.128 18 V CB -0.302 31.581 31.823 0.099 0.000 0.757 18 V HN 0.726 nan 8.190 nan 0.000 0.469 19 N N -1.361 117.472 118.700 0.222 0.000 2.217 19 N HA 0.102 4.841 4.740 -0.001 0.000 0.239 19 N C -0.134 175.530 175.510 0.257 0.000 1.330 19 N CA -0.258 52.903 53.050 0.186 0.000 0.838 19 N CB 0.178 38.748 38.487 0.139 0.000 1.287 19 N HN 0.510 nan 8.380 nan 0.000 0.498 20 H N -0.791 118.367 119.070 0.147 0.000 2.981 20 H HA 0.410 4.966 4.556 -0.001 0.000 0.327 20 H C -1.230 174.116 175.328 0.031 0.000 1.342 20 H CA 0.040 56.138 56.048 0.083 0.000 1.123 20 H CB 1.709 31.526 29.762 0.092 0.000 1.851 20 H HN 0.170 nan 8.280 nan 0.000 0.531 21 E N 0.225 120.196 120.200 -0.382 0.000 2.373 21 E HA 0.418 4.768 4.350 -0.001 0.000 0.267 21 E C 0.601 177.035 176.600 -0.277 0.000 1.032 21 E CA -0.038 56.210 56.400 -0.253 0.000 0.889 21 E CB 0.273 29.779 29.700 -0.324 0.000 0.984 21 E HN 0.708 nan 8.360 nan 0.000 0.425 22 G N 0.082 108.629 108.800 -0.421 0.000 2.594 22 G HA2 0.450 4.410 3.960 -0.001 0.000 0.243 22 G HA3 0.450 4.410 3.960 -0.001 0.000 0.243 22 G C -0.375 174.054 174.900 -0.785 0.000 1.229 22 G CA -0.328 44.117 45.100 -1.091 0.000 0.843 22 G HN 0.504 nan 8.290 nan 0.000 0.578 23 L N 1.203 121.830 121.223 -0.994 0.000 2.313 23 L HA 0.382 4.722 4.340 -0.001 0.000 0.283 23 L C 0.867 177.676 176.870 -0.101 0.000 1.013 23 L CA -0.462 54.140 54.840 -0.396 0.000 0.816 23 L CB 1.817 43.666 42.059 -0.350 0.000 1.236 23 L HN 0.675 nan 8.230 nan 0.000 0.419 24 S N 1.064 116.735 115.700 -0.049 0.000 2.624 24 S HA 0.205 4.674 4.470 -0.001 0.000 0.263 24 S C 0.941 175.563 174.600 0.036 0.000 1.287 24 S CA -0.479 57.732 58.200 0.018 0.000 0.990 24 S CB 0.731 63.935 63.200 0.006 0.000 0.950 24 S HN 0.611 nan 8.310 nan 0.000 0.561 25 N N 1.423 120.155 118.700 0.053 0.000 2.120 25 N HA -0.071 4.668 4.740 -0.001 0.000 0.188 25 N C 2.239 177.767 175.510 0.030 0.000 1.024 25 N CA 1.720 54.800 53.050 0.050 0.000 0.852 25 N CB -1.070 37.450 38.487 0.054 0.000 1.003 25 N HN 0.918 nan 8.380 nan 0.000 0.424 26 E N 0.676 120.889 120.200 0.023 0.000 2.204 26 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 26 E C 1.554 178.160 176.600 0.009 0.000 0.990 26 E CA 1.498 57.907 56.400 0.015 0.000 0.821 26 E CB -0.717 28.990 29.700 0.012 0.000 0.750 26 E HN 0.414 nan 8.360 nan 0.000 0.477 27 D N -0.011 120.392 120.400 0.004 0.000 2.117 27 D HA -0.055 4.584 4.640 -0.001 0.000 0.197 27 D C 1.834 178.136 176.300 0.004 0.000 0.987 27 D CA 1.043 55.041 54.000 -0.003 0.000 0.829 27 D CB -0.039 40.749 40.800 -0.020 0.000 0.961 27 D HN 0.482 nan 8.370 nan 0.000 0.460 28 L N -0.598 120.632 121.223 0.012 0.000 2.509 28 L HA 0.184 4.524 4.340 -0.001 0.000 0.222 28 L C 1.552 178.430 176.870 0.014 0.000 1.123 28 L CA -0.129 54.720 54.840 0.015 0.000 0.856 28 L CB -0.545 41.530 42.059 0.028 0.000 0.985 28 L HN -0.078 nan 8.230 nan 0.000 0.456 29 R N 0.940 121.449 120.500 0.014 0.000 2.623 29 R HA 0.418 4.758 4.340 -0.001 0.000 0.271 29 R C 1.326 177.631 176.300 0.008 0.000 1.043 29 R CA 0.400 56.507 56.100 0.012 0.000 1.083 29 R CB -0.877 29.430 30.300 0.012 0.000 0.974 29 R HN 0.439 nan 8.270 nan 0.000 0.436 30 G N 0.200 109.004 108.800 0.006 0.000 2.179 30 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.260 30 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.260 30 G C 0.140 175.043 174.900 0.004 0.000 0.977 30 G CA 0.794 45.897 45.100 0.005 0.000 0.641 30 G HN 0.802 nan 8.290 nan 0.000 0.533 31 K N -0.475 119.928 120.400 0.005 0.000 2.435 31 K HA 0.659 4.979 4.320 -0.001 0.000 0.251 31 K C 0.001 176.601 176.600 0.000 0.000 0.954 31 K CA -0.974 55.315 56.287 0.004 0.000 0.820 31 K CB 2.955 35.460 32.500 0.007 0.000 1.292 31 K HN 0.039 nan 8.250 nan 0.000 0.436 32 V N 2.463 122.375 119.914 -0.003 0.000 2.614 32 V HA 0.153 4.273 4.120 -0.001 0.000 0.291 32 V C -0.222 175.866 176.094 -0.009 0.000 1.049 32 V CA -0.508 61.787 62.300 -0.009 0.000 1.038 32 V CB 1.106 32.921 31.823 -0.013 0.000 0.980 32 V HN 0.414 nan 8.190 nan 0.000 0.481 33 V N 5.413 125.320 119.914 -0.013 0.000 2.459 33 V HA 0.461 4.580 4.120 -0.001 0.000 0.295 33 V C -0.186 175.892 176.094 -0.026 0.000 1.029 33 V CA -0.629 61.664 62.300 -0.013 0.000 0.874 33 V CB 1.902 33.726 31.823 0.002 0.000 0.985 33 V HN 0.568 nan 8.190 nan 0.000 0.438 34 V N 5.346 125.236 119.914 -0.040 0.000 2.357 34 V HA 0.391 4.510 4.120 -0.001 0.000 0.284 34 V C -0.210 175.847 176.094 -0.060 0.000 1.018 34 V CA -0.505 61.762 62.300 -0.056 0.000 0.841 34 V CB 1.874 33.650 31.823 -0.078 0.000 0.991 34 V HN 0.644 nan 8.190 nan 0.000 0.437 35 V N 4.349 124.244 119.914 -0.032 0.000 2.350 35 V HA 0.380 4.500 4.120 -0.001 0.000 0.276 35 V C 0.057 176.154 176.094 0.007 0.000 1.028 35 V CA -0.613 61.684 62.300 -0.005 0.000 0.860 35 V CB 1.560 33.397 31.823 0.023 0.000 0.990 35 V HN 0.938 nan 8.190 nan 0.000 0.453 36 E N 4.685 124.892 120.200 0.011 0.000 2.081 36 E HA 0.417 4.767 4.350 -0.001 0.000 0.281 36 E C -0.935 175.805 176.600 0.232 0.000 0.986 36 E CA -0.304 56.143 56.400 0.079 0.000 0.796 36 E CB 1.347 31.050 29.700 0.007 0.000 1.085 36 E HN 0.469 nan 8.360 nan 0.000 0.398 37 V N 7.180 127.214 119.914 0.200 0.000 2.364 37 V HA 0.465 4.585 4.120 -0.001 0.000 0.272 37 V C -0.296 175.955 176.094 0.261 0.000 1.036 37 V CA -0.488 61.926 62.300 0.191 0.000 0.880 37 V CB -0.611 31.277 31.823 0.109 0.000 0.991 37 V HN 0.593 nan 8.190 nan 0.000 0.460 38 F N 2.521 122.517 119.950 0.076 0.000 2.626 38 F HA 0.803 5.330 4.527 -0.001 0.000 0.311 38 F C -0.516 175.298 175.800 0.023 0.000 1.088 38 F CA -0.946 57.096 58.000 0.070 0.000 0.949 38 F CB 1.630 40.679 39.000 0.082 0.000 1.322 38 F HN 0.362 nan 8.300 nan 0.000 0.461 42 C N 1.741 121.054 119.300 0.021 0.000 2.298 42 C HA 0.507 4.967 4.460 -0.001 0.000 0.323 42 C C -0.772 174.260 174.990 0.070 0.000 1.284 42 C CA -1.512 57.536 59.018 0.050 0.000 1.577 42 C CB 1.132 28.916 27.740 0.073 0.000 2.249 42 C HN 0.160 nan 8.230 nan 0.000 0.497 43 P HA -0.022 nan 4.420 nan 0.000 0.217 43 P C 1.516 178.864 177.300 0.080 0.000 1.150 43 P CA 2.178 65.322 63.100 0.075 0.000 0.832 43 P CB -0.022 31.715 31.700 0.061 0.000 0.787 44 G N -0.125 108.714 108.800 0.065 0.000 2.418 44 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 44 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 44 G C 1.700 176.655 174.900 0.092 0.000 1.158 44 G CA 1.004 46.136 45.100 0.054 0.000 0.771 44 G HN 0.248 nan 8.290 nan 0.000 0.545 45 C N 0.395 119.756 119.300 0.102 0.000 2.453 45 C HA 0.000 4.460 4.460 -0.001 0.000 0.277 45 C C 3.124 178.173 174.990 0.098 0.000 1.262 45 C CA 0.864 59.955 59.018 0.122 0.000 1.718 45 C CB -1.020 26.832 27.740 0.187 0.000 2.031 45 C HN 0.344 nan 8.230 nan 0.000 0.480 46 V N 2.072 122.046 119.914 0.099 0.000 2.307 46 V HA -0.168 3.952 4.120 -0.001 0.000 0.245 46 V C 2.021 178.200 176.094 0.141 0.000 1.045 46 V CA 2.177 64.538 62.300 0.102 0.000 1.024 46 V CB -1.010 30.882 31.823 0.115 0.000 0.651 46 V HN 0.486 nan 8.190 nan 0.000 0.449 47 N N -0.863 117.922 118.700 0.142 0.000 2.244 47 N HA -0.144 4.595 4.740 -0.001 0.000 0.183 47 N C 1.833 177.435 175.510 0.154 0.000 1.016 47 N CA 1.871 55.007 53.050 0.143 0.000 0.866 47 N CB -0.236 38.329 38.487 0.131 0.000 0.980 47 N HN 0.700 nan 8.380 nan 0.000 0.430 48 H N -0.897 118.201 119.070 0.047 0.000 2.143 48 H HA 0.177 4.733 4.556 -0.001 0.000 0.238 48 H C 1.756 177.102 175.328 0.029 0.000 0.914 48 H CA 0.729 56.796 56.048 0.032 0.000 1.154 48 H CB 0.117 29.887 29.762 0.014 0.000 1.359 48 H HN 0.131 nan 8.280 nan 0.000 0.493 49 G N 0.957 109.854 108.800 0.162 0.000 2.421 49 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.216 49 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.216 49 G C 1.678 176.592 174.900 0.024 0.000 1.171 49 G CA 1.197 46.355 45.100 0.098 0.000 0.775 49 G HN 0.272 nan 8.290 nan 0.000 0.543 50 V N 1.993 121.917 119.914 0.016 0.000 2.295 50 V HA -0.094 4.025 4.120 -0.001 0.000 0.246 50 V C 0.307 176.441 176.094 0.066 0.000 1.049 50 V CA 2.168 64.476 62.300 0.013 0.000 1.024 50 V CB -0.934 30.856 31.823 -0.055 0.000 0.648 50 V HN 0.276 nan 8.190 nan 0.000 0.447 51 P HA -0.194 nan 4.420 nan 0.000 0.216 51 P C 1.754 179.045 177.300 -0.015 0.000 1.150 51 P CA 1.452 64.564 63.100 0.021 0.000 0.837 51 P CB -0.022 31.670 31.700 -0.014 0.000 0.786 52 Q N -0.474 119.276 119.800 -0.083 0.000 2.084 52 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 52 Q C 2.019 178.002 176.000 -0.028 0.000 0.978 52 Q CA 1.810 57.560 55.803 -0.088 0.000 0.844 52 Q CB -0.589 28.063 28.738 -0.143 0.000 0.898 52 Q HN 0.090 nan 8.270 nan 0.000 0.426 53 A N 0.514 123.322 122.820 -0.021 0.000 1.933 53 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 53 A C 1.924 179.545 177.584 0.061 0.000 1.175 53 A CA 1.520 53.506 52.037 -0.084 0.000 0.628 53 A CB -0.493 18.357 19.000 -0.249 0.000 0.814 53 A HN 0.518 nan 8.150 nan 0.000 0.444 54 Q N -0.496 119.449 119.800 0.240 0.000 2.084 54 Q HA -0.216 4.124 4.340 -0.001 0.000 0.202 54 Q C 2.168 178.285 176.000 0.196 0.000 0.978 54 Q CA 1.730 57.730 55.803 0.327 0.000 0.844 54 Q CB -0.258 28.611 28.738 0.219 0.000 0.898 54 Q HN 0.764 nan 8.270 nan 0.000 0.426 55 K N 1.212 121.672 120.400 0.099 0.000 2.057 55 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 55 K C 1.969 178.603 176.600 0.056 0.000 1.049 55 K CA 1.187 57.507 56.287 0.055 0.000 0.931 55 K CB -0.091 32.419 32.500 0.017 0.000 0.714 55 K HN 0.138 nan 8.250 nan 0.000 0.440 56 I N 0.478 121.080 120.570 0.052 0.000 2.226 56 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 56 I C 2.720 178.889 176.117 0.086 0.000 1.100 56 I CA 1.539 62.863 61.300 0.040 0.000 1.374 56 I CB -0.624 37.376 38.000 0.001 0.000 1.057 56 I HN 0.432 nan 8.210 nan 0.000 0.413 57 H N 1.896 120.976 119.070 0.018 0.000 2.321 57 H HA -0.055 4.501 4.556 -0.001 0.000 0.300 57 H C 1.478 176.838 175.328 0.054 0.000 1.087 57 H CA 0.891 56.969 56.048 0.051 0.000 1.319 57 H CB 0.283 30.142 29.762 0.162 0.000 1.379 57 H HN 0.204 nan 8.280 nan 0.000 0.501 61 D N 2.705 123.105 120.400 -0.001 0.000 2.348 61 D HA 0.250 4.889 4.640 -0.001 0.000 0.249 61 D C 0.699 177.014 176.300 0.026 0.000 1.110 61 D CA -0.228 53.775 54.000 0.005 0.000 0.967 61 D CB 1.101 41.901 40.800 0.000 0.000 1.139 61 D HN 0.482 nan 8.370 nan 0.000 0.466 62 E N -0.179 120.045 120.200 0.040 0.000 2.418 62 E HA -0.100 4.249 4.350 -0.001 0.000 0.197 62 E C 1.528 178.146 176.600 0.030 0.000 1.026 62 E CA 0.361 56.790 56.400 0.049 0.000 0.862 62 E CB -0.003 29.739 29.700 0.070 0.000 0.799 62 E HN 0.357 nan 8.360 nan 0.000 0.518 63 S N 1.098 116.811 115.700 0.022 0.000 2.382 63 S HA -0.178 4.292 4.470 -0.001 0.000 0.228 63 S C 1.844 176.451 174.600 0.012 0.000 1.027 63 S CA 0.835 59.044 58.200 0.015 0.000 0.991 63 S CB -0.037 63.170 63.200 0.011 0.000 0.823 63 S HN 0.141 nan 8.310 nan 0.000 0.469 64 Q N 0.288 120.095 119.800 0.011 0.000 2.287 64 Q HA 0.434 4.774 4.340 -0.001 0.000 0.201 64 Q C 0.236 176.240 176.000 0.007 0.000 0.946 64 Q CA 0.506 56.313 55.803 0.007 0.000 0.868 64 Q CB 0.039 28.780 28.738 0.004 0.000 0.967 64 Q HN 0.430 nan 8.270 nan 0.000 0.516 65 V N 1.339 121.260 119.914 0.012 0.000 2.760 65 V HA 0.348 4.467 4.120 -0.001 0.000 0.309 65 V C -1.082 175.025 176.094 0.021 0.000 1.077 65 V CA -0.896 61.409 62.300 0.009 0.000 0.910 65 V CB 2.199 34.024 31.823 0.004 0.000 1.008 65 V HN 0.070 nan 8.190 nan 0.000 0.424 66 Q N 3.051 122.857 119.800 0.009 0.000 2.322 66 Q HA 0.647 4.986 4.340 -0.001 0.000 0.265 66 Q C -1.342 174.637 176.000 -0.035 0.000 0.985 66 Q CA -0.286 55.520 55.803 0.005 0.000 0.849 66 Q CB 1.989 30.729 28.738 0.002 0.000 1.274 66 Q HN 0.554 nan 8.270 nan 0.000 0.449 67 V N 6.210 126.077 119.914 -0.079 0.000 2.394 67 V HA 0.481 4.601 4.120 -0.001 0.000 0.282 67 V C -0.144 175.822 176.094 -0.214 0.000 1.031 67 V CA -0.445 61.719 62.300 -0.227 0.000 0.881 67 V CB 1.092 32.657 31.823 -0.431 0.000 0.982 67 V HN 0.757 nan 8.190 nan 0.000 0.451 68 I N 3.833 124.318 120.570 -0.141 0.000 2.436 68 I HA 0.566 4.736 4.170 -0.001 0.000 0.289 68 I C 0.704 176.844 176.117 0.039 0.000 1.010 68 I CA -0.456 60.872 61.300 0.046 0.000 1.098 68 I CB 1.979 40.078 38.000 0.165 0.000 1.266 68 I HN 0.691 nan 8.210 nan 0.000 0.434 69 G N 5.878 114.834 108.800 0.259 0.000 2.356 69 G HA2 0.582 4.542 3.960 -0.001 0.000 0.298 69 G HA3 0.582 4.542 3.960 -0.001 0.000 0.298 69 G C -1.279 173.816 174.900 0.325 0.000 1.145 69 G CA -0.318 45.050 45.100 0.447 0.000 0.850 69 G HN 0.423 nan 8.290 nan 0.000 0.487 70 L N 2.530 123.915 121.223 0.269 0.000 2.372 70 L HA 0.359 4.698 4.340 -0.001 0.000 0.273 70 L C -0.201 176.558 176.870 -0.185 0.000 0.989 70 L CA -0.796 54.057 54.840 0.022 0.000 0.841 70 L CB 1.324 43.382 42.059 -0.002 0.000 1.225 70 L HN 0.679 nan 8.230 nan 0.000 0.414 71 H N 3.863 122.648 119.070 -0.475 0.000 2.846 71 H HA 0.363 4.918 4.556 -0.001 0.000 0.278 71 H C -0.945 174.146 175.328 -0.396 0.000 1.117 71 H CA -0.199 55.381 56.048 -0.779 0.000 1.406 71 H CB 0.824 30.182 29.762 -0.673 0.000 1.445 71 H HN 0.622 nan 8.280 nan 0.000 0.469 72 S N 5.722 121.131 115.700 -0.485 0.000 2.516 72 S HA 0.161 4.630 4.470 -0.001 0.000 0.268 72 S C -0.153 174.265 174.600 -0.303 0.000 1.251 72 S CA -0.702 57.334 58.200 -0.274 0.000 1.153 72 S CB 0.832 63.974 63.200 -0.098 0.000 1.009 72 S HN 0.368 nan 8.310 nan 0.000 0.479 73 V N 5.183 124.842 119.914 -0.425 0.000 2.432 73 V HA 0.248 4.367 4.120 -0.001 0.000 0.271 73 V C 0.397 176.311 176.094 -0.300 0.000 1.046 73 V CA -0.137 61.866 62.300 -0.495 0.000 0.945 73 V CB -0.173 31.338 31.823 -0.520 0.000 0.992 73 V HN 0.925 nan 8.190 nan 0.000 0.471 74 F N 1.866 121.604 119.950 -0.354 0.000 2.706 74 F HA 0.537 5.064 4.527 -0.001 0.000 0.313 74 F C 0.456 176.080 175.800 -0.292 0.000 1.096 74 F CA -0.662 57.206 58.000 -0.221 0.000 1.219 74 F CB 0.210 39.139 39.000 -0.119 0.000 1.051 74 F HN 0.507 nan 8.300 nan 0.000 0.568 75 E N -0.973 118.696 120.200 -0.884 0.000 2.390 75 E HA 0.297 4.647 4.350 -0.001 0.000 0.277 75 E C -0.852 175.341 176.600 -0.678 0.000 0.939 75 E CA -1.115 54.858 56.400 -0.712 0.000 0.769 75 E CB 0.694 29.960 29.700 -0.723 0.000 1.251 75 E HN 0.160 nan 8.360 nan 0.000 0.450 76 H N 0.596 119.523 119.070 -0.239 0.000 2.692 76 H HA -0.140 4.415 4.556 -0.001 0.000 0.316 76 H C 0.177 175.405 175.328 -0.167 0.000 1.176 76 H CA 1.090 57.047 56.048 -0.152 0.000 1.142 76 H CB -2.082 27.586 29.762 -0.157 0.000 1.475 76 H HN 0.710 nan 8.280 nan 0.000 0.423 77 H N 0.791 119.845 119.070 -0.027 0.000 2.353 77 H HA -0.119 4.437 4.556 -0.001 0.000 0.300 77 H C 1.907 177.231 175.328 -0.007 0.000 1.090 77 H CA 1.896 57.922 56.048 -0.037 0.000 1.327 77 H CB 0.162 29.896 29.762 -0.047 0.000 1.383 77 H HN 0.650 nan 8.280 nan 0.000 0.508 78 D N 0.805 121.287 120.400 0.137 0.000 2.218 78 D HA -0.100 4.540 4.640 -0.001 0.000 0.204 78 D C 1.107 177.438 176.300 0.052 0.000 0.976 78 D CA 1.025 55.072 54.000 0.079 0.000 0.853 78 D CB -0.803 40.034 40.800 0.062 0.000 0.939 78 D HN 0.356 nan 8.370 nan 0.000 0.481 82 P HA 0.088 nan 4.420 nan 0.000 0.220 82 P C 1.770 179.076 177.300 0.009 0.000 1.148 82 P CA 1.886 64.992 63.100 0.010 0.000 0.803 82 P CB -0.185 31.527 31.700 0.020 0.000 0.782 83 E N 0.199 120.411 120.200 0.020 0.000 2.077 83 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 83 E C 2.139 178.756 176.600 0.029 0.000 0.989 83 E CA 1.577 57.992 56.400 0.025 0.000 0.800 83 E CB -1.626 28.090 29.700 0.026 0.000 0.746 83 E HN 0.258 nan 8.360 nan 0.000 0.452 84 A N 0.246 123.080 122.820 0.025 0.000 1.933 84 A HA 0.037 4.357 4.320 -0.001 0.000 0.218 84 A C 2.458 180.062 177.584 0.034 0.000 1.175 84 A CA 1.453 53.511 52.037 0.034 0.000 0.628 84 A CB -0.437 18.578 19.000 0.024 0.000 0.814 84 A HN 0.495 nan 8.150 nan 0.000 0.444 85 L N -0.738 120.462 121.223 -0.038 0.000 2.046 85 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 85 L C 3.169 180.073 176.870 0.056 0.000 1.077 85 L CA 2.050 56.829 54.840 -0.102 0.000 0.747 85 L CB -0.454 41.449 42.059 -0.260 0.000 0.896 85 L HN 0.521 nan 8.230 nan 0.000 0.432 86 K N -0.855 119.573 120.400 0.047 0.000 2.097 86 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 86 K C 1.783 178.435 176.600 0.085 0.000 1.049 86 K CA 1.734 58.061 56.287 0.066 0.000 0.933 86 K CB -1.355 31.174 32.500 0.048 0.000 0.717 86 K HN 0.262 nan 8.250 nan 0.000 0.442 87 V N 0.027 119.997 119.914 0.094 0.000 2.358 87 V HA -0.131 3.989 4.120 -0.001 0.000 0.246 87 V C 2.253 178.433 176.094 0.143 0.000 1.047 87 V CA 1.896 64.254 62.300 0.098 0.000 1.035 87 V CB -0.517 31.360 31.823 0.090 0.000 0.658 87 V HN 0.664 nan 8.190 nan 0.000 0.452 88 F N 0.401 120.370 119.950 0.031 0.000 2.171 88 F HA -0.185 4.342 4.527 -0.001 0.000 0.300 88 F C 2.103 177.948 175.800 0.074 0.000 1.090 88 F CA 1.745 59.781 58.000 0.059 0.000 1.293 88 F CB -0.157 38.816 39.000 -0.045 0.000 1.013 88 F HN 0.065 nan 8.300 nan 0.000 0.486 89 I N 0.427 121.108 120.570 0.184 0.000 2.179 89 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 89 I C 1.959 178.042 176.117 -0.056 0.000 1.088 89 I CA 1.572 62.892 61.300 0.034 0.000 1.357 89 I CB -0.630 37.417 38.000 0.078 0.000 1.051 89 I HN 0.135 nan 8.210 nan 0.000 0.409 90 D N 0.450 120.841 120.400 -0.014 0.000 2.117 90 D HA -0.199 4.440 4.640 -0.001 0.000 0.198 90 D C 2.035 178.299 176.300 -0.059 0.000 0.982 90 D CA 1.114 55.096 54.000 -0.030 0.000 0.828 90 D CB -0.147 40.648 40.800 -0.007 0.000 0.967 90 D HN 0.253 nan 8.370 nan 0.000 0.464 91 E N -0.605 119.565 120.200 -0.050 0.000 2.110 91 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 91 E C 1.287 177.756 176.600 -0.219 0.000 0.988 91 E CA 0.855 57.201 56.400 -0.090 0.000 0.804 91 E CB -0.140 29.554 29.700 -0.010 0.000 0.745 91 E HN 0.197 nan 8.360 nan 0.000 0.458 92 F N -0.770 118.952 119.950 -0.379 0.000 2.727 92 F HA 0.304 4.831 4.527 -0.001 0.000 0.302 92 F C 1.452 177.086 175.800 -0.276 0.000 1.097 92 F CA 0.587 58.347 58.000 -0.400 0.000 1.330 92 F CB 0.714 39.284 39.000 -0.716 0.000 1.084 92 F HN 0.132 nan 8.300 nan 0.000 0.578 93 G N 1.676 110.415 108.800 -0.101 0.000 2.249 93 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.273 93 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.273 93 G C 0.144 174.980 174.900 -0.107 0.000 1.036 93 G CA -0.110 44.936 45.100 -0.090 0.000 0.824 93 G HN 0.284 nan 8.290 nan 0.000 0.504 94 I N -0.458 120.004 120.570 -0.179 0.000 2.496 94 I HA 0.260 4.429 4.170 -0.001 0.000 0.285 94 I C 1.426 177.354 176.117 -0.314 0.000 1.080 94 I CA 0.284 61.366 61.300 -0.363 0.000 1.404 94 I CB 1.199 38.860 38.000 -0.564 0.000 1.403 94 I HN 0.105 nan 8.210 nan 0.000 0.539 95 K N 5.619 125.848 120.400 -0.284 0.000 2.412 95 K HA 0.185 4.505 4.320 -0.001 0.000 0.202 95 K C 0.045 176.593 176.600 -0.087 0.000 1.102 95 K CA -0.106 56.146 56.287 -0.059 0.000 1.027 95 K CB 0.351 32.950 32.500 0.164 0.000 0.931 95 K HN 0.522 nan 8.250 nan 0.000 0.557 96 F N 1.742 121.529 119.950 -0.273 0.000 2.406 96 F HA 0.403 4.929 4.527 -0.001 0.000 0.327 96 F C -2.469 173.235 175.800 -0.159 0.000 1.153 96 F CA -3.171 54.536 58.000 -0.488 0.000 1.218 96 F CB -0.406 38.172 39.000 -0.703 0.000 1.215 96 F HN -0.272 nan 8.300 nan 0.000 0.570 97 P HA 0.149 nan 4.420 nan 0.000 0.267 97 P C -0.924 176.636 177.300 0.434 0.000 1.205 97 P CA -0.125 63.105 63.100 0.217 0.000 0.765 97 P CB 1.204 32.922 31.700 0.030 0.000 0.828 98 V N 3.234 123.376 119.914 0.380 0.000 2.487 98 V HA 0.687 4.806 4.120 -0.001 0.000 0.298 98 V C 0.091 176.243 176.094 0.097 0.000 1.028 98 V CA -0.695 61.779 62.300 0.290 0.000 0.860 98 V CB 1.642 33.620 31.823 0.259 0.000 0.991 98 V HN 0.634 nan 8.190 nan 0.000 0.427 99 A N 4.423 127.129 122.820 -0.190 0.000 2.350 99 A HA 0.863 5.182 4.320 -0.001 0.000 0.324 99 A C -0.725 176.682 177.584 -0.296 0.000 1.118 99 A CA -0.596 51.102 52.037 -0.565 0.000 0.783 99 A CB 1.683 19.888 19.000 -1.324 0.000 1.236 99 A HN 0.638 nan 8.150 nan 0.000 0.457 100 V N 3.029 122.795 119.914 -0.248 0.000 2.432 100 V HA 0.148 4.267 4.120 -0.001 0.000 0.275 100 V C 0.534 176.530 176.094 -0.164 0.000 1.043 100 V CA -0.439 61.780 62.300 -0.134 0.000 0.925 100 V CB 1.029 32.814 31.823 -0.064 0.000 0.985 100 V HN 1.017 nan 8.190 nan 0.000 0.466 104 R N 0.079 120.557 120.500 -0.037 0.000 2.562 104 R HA 0.640 4.979 4.340 -0.001 0.000 0.298 104 R C 0.111 176.381 176.300 -0.051 0.000 0.961 104 R CA -0.577 55.498 56.100 -0.042 0.000 0.881 104 R CB 1.498 31.773 30.300 -0.042 0.000 1.159 104 R HN 0.713 nan 8.270 nan 0.000 0.450 105 E N 0.716 120.889 120.200 -0.045 0.000 2.366 105 E HA 0.312 4.661 4.350 -0.001 0.000 0.266 105 E C 1.052 177.620 176.600 -0.053 0.000 1.015 105 E CA 0.137 56.508 56.400 -0.048 0.000 0.906 105 E CB 0.237 29.915 29.700 -0.037 0.000 0.979 105 E HN 0.866 nan 8.360 nan 0.000 0.443 106 G N 1.758 110.519 108.800 -0.065 0.000 2.148 106 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.254 106 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.254 106 G C 0.221 175.079 174.900 -0.071 0.000 0.981 106 G CA 0.453 45.515 45.100 -0.065 0.000 0.670 106 G HN 0.686 nan 8.290 nan 0.000 0.528 107 Q N -0.919 118.831 119.800 -0.083 0.000 2.337 107 Q HA 0.457 4.796 4.340 -0.001 0.000 0.270 107 Q C 1.208 177.159 176.000 -0.082 0.000 1.043 107 Q CA -0.867 54.895 55.803 -0.068 0.000 0.794 107 Q CB 1.347 30.055 28.738 -0.048 0.000 1.281 107 Q HN 0.343 nan 8.270 nan 0.000 0.446 108 R N 0.826 121.303 120.500 -0.038 0.000 2.081 108 R HA 0.019 4.358 4.340 -0.001 0.000 0.235 108 R C 0.651 177.053 176.300 0.170 0.000 1.131 108 R CA 0.957 57.093 56.100 0.061 0.000 0.960 108 R CB 0.216 30.594 30.300 0.131 0.000 0.856 108 R HN 0.431 nan 8.270 nan 0.000 0.436 109 I N 3.364 123.981 120.570 0.077 0.000 2.371 109 I HA 0.184 4.353 4.170 -0.001 0.000 0.290 109 I C -1.997 174.133 176.117 0.021 0.000 1.028 109 I CA -3.388 57.945 61.300 0.055 0.000 1.345 109 I CB 0.405 38.389 38.000 -0.027 0.000 1.407 109 I HN -0.079 nan 8.210 nan 0.000 0.501 110 P HA 0.148 nan 4.420 nan 0.000 0.276 110 P C 0.753 178.027 177.300 -0.043 0.000 1.261 110 P CA -0.351 62.743 63.100 -0.010 0.000 0.800 110 P CB 1.093 32.785 31.700 -0.013 0.000 1.066 111 S N 0.100 115.767 115.700 -0.055 0.000 2.356 111 S HA -0.047 4.423 4.470 -0.001 0.000 0.223 111 S C 0.874 175.405 174.600 -0.114 0.000 1.032 111 S CA 1.395 59.548 58.200 -0.079 0.000 1.005 111 S CB -0.905 62.253 63.200 -0.070 0.000 0.867 111 S HN 0.624 nan 8.310 nan 0.000 0.449 115 K N 0.222 120.492 120.400 -0.216 0.000 2.057 115 K HA -0.077 4.243 4.320 -0.001 0.000 0.207 115 K C 1.107 177.521 176.600 -0.310 0.000 1.049 115 K CA 1.694 57.778 56.287 -0.337 0.000 0.931 115 K CB -0.005 32.128 32.500 -0.613 0.000 0.714 115 K HN 0.051 nan 8.250 nan 0.000 0.440 116 Y N 0.984 121.264 120.300 -0.033 0.000 2.468 116 Y HA 0.177 4.727 4.550 -0.001 0.000 0.268 116 Y C -0.049 175.825 175.900 -0.043 0.000 1.177 116 Y CA -0.161 57.921 58.100 -0.030 0.000 1.265 116 Y CB 0.065 38.513 38.460 -0.020 0.000 1.103 116 Y HN 0.056 nan 8.280 nan 0.000 0.522 117 R N -0.412 120.111 120.500 0.038 0.000 3.333 117 R HA -0.222 4.118 4.340 -0.001 0.000 0.256 117 R C -0.719 175.555 176.300 -0.044 0.000 1.010 117 R CA 0.247 56.333 56.100 -0.022 0.000 0.680 117 R CB -2.908 27.377 30.300 -0.026 0.000 1.102 117 R HN 0.346 nan 8.270 nan 0.000 0.440 118 L N 0.822 122.020 121.223 -0.042 0.000 2.456 118 L HA 0.023 4.363 4.340 -0.001 0.000 0.272 118 L C 1.905 178.657 176.870 -0.198 0.000 1.189 118 L CA 0.221 55.018 54.840 -0.071 0.000 0.846 118 L CB 0.363 42.407 42.059 -0.024 0.000 1.111 118 L HN 0.210 nan 8.230 nan 0.000 0.475 119 E N 1.660 121.689 120.200 -0.285 0.000 2.268 119 E HA 0.069 4.419 4.350 -0.001 0.000 0.195 119 E C 0.914 177.149 176.600 -0.608 0.000 0.995 119 E CA 0.601 56.685 56.400 -0.526 0.000 0.836 119 E CB 0.138 29.333 29.700 -0.842 0.000 0.763 119 E HN 0.896 nan 8.360 nan 0.000 0.491 120 G N 0.110 108.686 108.800 -0.373 0.000 2.351 120 G HA2 0.094 4.054 3.960 -0.001 0.000 0.279 120 G HA3 0.094 4.054 3.960 -0.001 0.000 0.279 120 G C -1.069 174.024 174.900 0.321 0.000 1.297 120 G CA -0.388 44.634 45.100 -0.131 0.000 0.886 120 G HN 0.078 nan 8.290 nan 0.000 0.493 121 T N -0.301 114.526 114.554 0.456 0.000 2.885 121 T HA 0.812 5.162 4.350 -0.001 0.000 0.285 121 T C -2.998 171.840 174.700 0.232 0.000 1.019 121 T CA -1.600 60.705 62.100 0.341 0.000 1.010 121 T CB 2.349 71.385 68.868 0.280 0.000 1.022 121 T HN 0.483 nan 8.240 nan 0.000 0.466 122 P HA 0.558 nan 4.420 nan 0.000 0.277 122 P C -0.831 176.506 177.300 0.061 0.000 1.240 122 P CA -0.499 62.649 63.100 0.080 0.000 0.798 122 P CB 0.866 32.590 31.700 0.039 0.000 0.979 123 S N 1.032 116.814 115.700 0.136 0.000 2.569 123 S HA 0.713 5.182 4.470 -0.001 0.000 0.280 123 S C -0.344 174.309 174.600 0.089 0.000 1.111 123 S CA -0.657 57.625 58.200 0.137 0.000 0.887 123 S CB 0.935 64.248 63.200 0.188 0.000 1.095 123 S HN 0.447 nan 8.310 nan 0.000 0.476 124 I N 0.068 120.673 120.570 0.059 0.000 2.569 124 I HA 0.665 4.835 4.170 -0.001 0.000 0.296 124 I C -1.470 174.652 176.117 0.010 0.000 1.028 124 I CA -0.968 60.351 61.300 0.031 0.000 1.082 124 I CB 1.391 39.398 38.000 0.012 0.000 1.264 124 I HN 0.587 nan 8.210 nan 0.000 0.429 125 I N 5.766 126.329 120.570 -0.011 0.000 2.436 125 I HA 0.437 4.607 4.170 -0.001 0.000 0.289 125 I C -0.626 175.460 176.117 -0.051 0.000 1.010 125 I CA -0.624 60.646 61.300 -0.049 0.000 1.098 125 I CB 2.175 40.123 38.000 -0.087 0.000 1.266 125 I HN 0.403 nan 8.210 nan 0.000 0.434 126 L N 5.955 127.144 121.223 -0.056 0.000 2.305 126 L HA 0.784 5.123 4.340 -0.001 0.000 0.284 126 L C -0.053 176.783 176.870 -0.056 0.000 1.013 126 L CA -0.539 54.272 54.840 -0.049 0.000 0.819 126 L CB 1.710 43.745 42.059 -0.040 0.000 1.227 126 L HN 0.673 nan 8.230 nan 0.000 0.417 127 A N 1.948 124.741 122.820 -0.046 0.000 2.355 127 A HA 0.652 4.972 4.320 -0.001 0.000 0.324 127 A C -0.821 176.747 177.584 -0.026 0.000 1.117 127 A CA -0.715 51.298 52.037 -0.041 0.000 0.785 127 A CB 1.250 20.228 19.000 -0.037 0.000 1.254 127 A HN 0.759 nan 8.150 nan 0.000 0.453 128 D N 0.503 120.889 120.400 -0.023 0.000 2.414 128 D HA 0.176 4.815 4.640 -0.001 0.000 0.251 128 D C 0.847 177.142 176.300 -0.009 0.000 1.252 128 D CA -0.473 53.517 54.000 -0.016 0.000 0.999 128 D CB 0.416 41.207 40.800 -0.015 0.000 1.093 128 D HN 0.444 nan 8.370 nan 0.000 0.515 129 R N -1.000 119.496 120.500 -0.006 0.000 2.193 129 R HA -0.055 4.285 4.340 -0.001 0.000 0.229 129 R C 1.628 177.929 176.300 0.001 0.000 1.110 129 R CA 1.632 57.731 56.100 -0.002 0.000 0.988 129 R CB -0.572 29.727 30.300 -0.002 0.000 0.871 129 R HN 0.614 nan 8.270 nan 0.000 0.458 130 K N 0.460 120.860 120.400 -0.000 0.000 2.437 130 K HA 0.162 4.482 4.320 -0.001 0.000 0.198 130 K C 1.011 177.614 176.600 0.005 0.000 1.024 130 K CA 0.586 56.874 56.287 0.002 0.000 1.148 130 K CB -0.337 32.164 32.500 0.001 0.000 0.860 130 K HN 0.380 nan 8.250 nan 0.000 0.515 131 G N 0.928 109.731 108.800 0.004 0.000 2.155 131 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.257 131 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.257 131 G C 0.183 175.084 174.900 0.002 0.000 0.983 131 G CA 0.515 45.620 45.100 0.008 0.000 0.676 131 G HN 1.006 nan 8.290 nan 0.000 0.528 132 R N -0.183 120.313 120.500 -0.007 0.000 2.589 132 R HA 0.727 5.066 4.340 -0.001 0.000 0.293 132 R C -0.154 176.124 176.300 -0.037 0.000 0.963 132 R CA -1.238 54.853 56.100 -0.015 0.000 0.905 132 R CB 1.111 31.407 30.300 -0.006 0.000 1.144 132 R HN 0.143 nan 8.270 nan 0.000 0.459 133 I N 4.398 124.932 120.570 -0.060 0.000 2.452 133 I HA 0.107 4.276 4.170 -0.001 0.000 0.287 133 I C 1.100 177.176 176.117 -0.068 0.000 1.079 133 I CA -0.351 60.892 61.300 -0.095 0.000 1.387 133 I CB 1.021 38.911 38.000 -0.182 0.000 1.404 133 I HN 0.637 nan 8.210 nan 0.000 0.522 134 R N 4.056 124.520 120.500 -0.060 0.000 2.221 134 R HA 0.260 4.599 4.340 -0.001 0.000 0.195 134 R C 0.048 176.323 176.300 -0.043 0.000 0.956 134 R CA 0.332 56.405 56.100 -0.044 0.000 1.064 134 R CB 0.383 30.662 30.300 -0.035 0.000 1.049 134 R HN 0.587 nan 8.270 nan 0.000 0.534 135 Q N 0.568 120.338 119.800 -0.050 0.000 2.345 135 Q HA 0.431 4.771 4.340 -0.001 0.000 0.275 135 Q C -1.343 174.631 176.000 -0.044 0.000 1.063 135 Q CA -0.612 55.167 55.803 -0.039 0.000 0.819 135 Q CB 3.487 32.207 28.738 -0.030 0.000 1.356 135 Q HN -0.171 nan 8.270 nan 0.000 0.418 136 V N 1.987 121.885 119.914 -0.027 0.000 2.482 136 V HA 0.396 4.516 4.120 -0.001 0.000 0.295 136 V C -0.635 175.473 176.094 0.024 0.000 1.026 136 V CA -0.628 61.665 62.300 -0.011 0.000 0.856 136 V CB 1.870 33.681 31.823 -0.019 0.000 1.001 136 V HN 0.654 nan 8.190 nan 0.000 0.424 137 Q N 3.150 122.974 119.800 0.041 0.000 2.340 137 Q HA 0.595 4.935 4.340 -0.001 0.000 0.268 137 Q C -1.655 174.417 176.000 0.121 0.000 1.031 137 Q CA -0.661 55.182 55.803 0.066 0.000 0.804 137 Q CB 2.469 31.225 28.738 0.031 0.000 1.286 137 Q HN 0.677 nan 8.270 nan 0.000 0.448 138 F N 2.949 122.898 119.950 -0.001 0.000 2.399 138 F HA 0.706 5.233 4.527 -0.001 0.000 0.334 138 F C 0.597 176.401 175.800 0.007 0.000 1.097 138 F CA 1.095 59.097 58.000 0.003 0.000 1.076 138 F CB 1.002 39.998 39.000 -0.007 0.000 1.162 138 F HN 0.732 nan 8.300 nan 0.000 0.495 139 G N 4.274 112.507 108.800 -0.945 0.000 2.627 139 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.214 139 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.214 139 G C -0.922 173.778 174.900 -0.334 0.000 1.331 139 G CA -0.446 44.207 45.100 -0.745 0.000 0.891 139 G HN 0.939 nan 8.290 nan 0.000 0.539 140 Q N -0.483 119.146 119.800 -0.284 0.000 2.289 140 Q HA 0.450 4.790 4.340 -0.001 0.000 0.273 140 Q C -0.066 175.832 176.000 -0.169 0.000 1.029 140 Q CA -0.290 55.339 55.803 -0.291 0.000 0.896 140 Q CB 0.609 29.088 28.738 -0.430 0.000 1.182 140 Q HN 0.648 nan 8.270 nan 0.000 0.385 141 V N 4.483 124.368 119.914 -0.047 0.000 2.435 141 V HA 0.115 4.235 4.120 -0.001 0.000 0.290 141 V C -0.224 175.941 176.094 0.120 0.000 1.030 141 V CA -0.786 61.532 62.300 0.031 0.000 0.881 141 V CB 1.669 33.520 31.823 0.046 0.000 0.983 141 V HN 0.891 nan 8.190 nan 0.000 0.445 142 D N 2.971 123.421 120.400 0.084 0.000 2.424 142 D HA 0.032 4.672 4.640 -0.001 0.000 0.244 142 D C 0.903 177.287 176.300 0.141 0.000 1.134 142 D CA 0.032 54.109 54.000 0.128 0.000 0.881 142 D CB 1.087 41.957 40.800 0.117 0.000 1.191 142 D HN 0.537 nan 8.370 nan 0.000 0.445 143 D N 2.465 122.961 120.400 0.159 0.000 2.123 143 D HA -0.182 4.458 4.640 -0.001 0.000 0.196 143 D C 1.447 177.833 176.300 0.143 0.000 0.992 143 D CA 0.775 54.848 54.000 0.122 0.000 0.833 143 D CB -0.217 40.647 40.800 0.107 0.000 0.954 143 D HN 0.487 nan 8.370 nan 0.000 0.455 144 F N 1.155 121.120 119.950 0.026 0.000 2.102 144 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 144 F C 2.199 178.008 175.800 0.015 0.000 1.105 144 F CA 0.909 58.919 58.000 0.017 0.000 1.239 144 F CB -0.499 38.510 39.000 0.015 0.000 0.991 144 F HN -0.203 nan 8.300 nan 0.000 0.474 145 V N 0.239 120.108 119.914 -0.076 0.000 2.343 145 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 145 V C 2.386 178.396 176.094 -0.140 0.000 1.051 145 V CA 1.685 63.888 62.300 -0.162 0.000 1.036 145 V CB -0.838 30.970 31.823 -0.026 0.000 0.654 145 V HN 0.383 nan 8.190 nan 0.000 0.451 146 L N 1.277 122.464 121.223 -0.060 0.000 2.083 146 L HA -0.025 4.315 4.340 -0.001 0.000 0.209 146 L C 2.356 179.184 176.870 -0.071 0.000 1.083 146 L CA 2.321 57.133 54.840 -0.047 0.000 0.752 146 L CB -1.354 40.702 42.059 -0.005 0.000 0.899 146 L HN 0.286 nan 8.230 nan 0.000 0.433 147 G N -0.685 108.065 108.800 -0.083 0.000 2.418 147 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.217 147 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.217 147 G C 1.635 176.453 174.900 -0.136 0.000 1.158 147 G CA 1.027 46.075 45.100 -0.086 0.000 0.771 147 G HN 0.423 nan 8.290 nan 0.000 0.545 148 L N -0.134 120.939 121.223 -0.249 0.000 2.046 148 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 148 L C 2.931 179.717 176.870 -0.139 0.000 1.077 148 L CA 0.620 55.319 54.840 -0.236 0.000 0.747 148 L CB -0.370 41.478 42.059 -0.352 0.000 0.896 148 L HN 0.192 nan 8.230 nan 0.000 0.432 149 L N -0.808 120.342 121.223 -0.121 0.000 2.017 149 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 149 L C 2.525 179.359 176.870 -0.060 0.000 1.073 149 L CA 1.195 55.988 54.840 -0.078 0.000 0.745 149 L CB -0.415 41.605 42.059 -0.064 0.000 0.894 149 L HN 0.248 nan 8.230 nan 0.000 0.432 150 L N -0.486 120.703 121.223 -0.057 0.000 2.017 150 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 150 L C 2.623 179.470 176.870 -0.038 0.000 1.073 150 L CA 1.488 56.303 54.840 -0.042 0.000 0.745 150 L CB -0.927 41.111 42.059 -0.036 0.000 0.894 150 L HN 0.317 nan 8.230 nan 0.000 0.432 151 G N -1.763 107.010 108.800 -0.045 0.000 2.422 151 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.218 151 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.218 151 G C 1.782 176.662 174.900 -0.033 0.000 1.146 151 G CA 0.962 46.040 45.100 -0.036 0.000 0.769 151 G HN 0.330 nan 8.290 nan 0.000 0.547 152 S N -0.138 115.536 115.700 -0.042 0.000 2.368 152 S HA 0.001 4.470 4.470 -0.001 0.000 0.225 152 S C 2.417 177.001 174.600 -0.027 0.000 1.030 152 S CA 0.930 59.108 58.200 -0.035 0.000 0.999 152 S CB -0.239 62.936 63.200 -0.042 0.000 0.844 152 S HN 0.351 nan 8.310 nan 0.000 0.459 153 L N 0.817 122.024 121.223 -0.028 0.000 2.046 153 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 153 L C 2.340 179.199 176.870 -0.018 0.000 1.077 153 L CA 0.964 55.790 54.840 -0.023 0.000 0.747 153 L CB -0.451 41.593 42.059 -0.025 0.000 0.896 153 L HN 0.321 nan 8.230 nan 0.000 0.432 154 L N -0.528 120.684 121.223 -0.018 0.000 2.131 154 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 154 L C 2.594 179.458 176.870 -0.010 0.000 1.092 154 L CA 1.653 56.485 54.840 -0.013 0.000 0.759 154 L CB -0.267 41.784 42.059 -0.012 0.000 0.903 154 L HN 0.421 nan 8.230 nan 0.000 0.435 155 S N -1.536 114.157 115.700 -0.012 0.000 2.505 155 S HA 0.034 4.504 4.470 -0.001 0.000 0.216 155 S C 0.580 175.175 174.600 -0.008 0.000 1.018 155 S CA -0.656 57.539 58.200 -0.009 0.000 0.911 155 S CB -0.108 63.086 63.200 -0.009 0.000 0.818 155 S HN 0.438 nan 8.310 nan 0.000 0.497 156 E N 2.194 122.388 120.200 -0.010 0.000 2.404 156 E HA 0.445 4.795 4.350 -0.001 0.000 0.261 156 E C 0.214 176.810 176.600 -0.006 0.000 1.074 156 E CA -0.207 56.188 56.400 -0.009 0.000 0.917 156 E CB 0.273 29.967 29.700 -0.010 0.000 0.965 156 E HN 0.368 nan 8.360 nan 0.000 0.433 157 T N 0.000 114.551 114.554 -0.005 0.000 3.816 157 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 157 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 157 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 157 T HN 0.000 nan 8.240 nan 0.000 0.658