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 1z94_1_F DATA FIRST_RESID 2 DATA SEQUENCE PNTIRLHRVL SAPPERVYRA FLDPLALAKW LPPEGFVCKV LEHDARVGGA DATA SEQUENCE YKXEFLAFAS GQKHAFGGRY LELVPGERIR YTDRFDDAGL PGDXITTITL DATA SEQUENCE APLSCGADLS IVQEGIPDAI PPENCYLGWQ QSLKQLAALV EPD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.307 177.300 0.012 0.000 1.155 2 P CA 0.000 63.108 63.100 0.014 0.000 0.800 2 P CB 0.000 31.707 31.700 0.011 0.000 0.726 3 N N -1.260 117.446 118.700 0.010 0.000 2.284 3 N HA 0.799 5.539 4.740 0.000 0.000 0.289 3 N C -1.603 173.902 175.510 -0.008 0.000 1.179 3 N CA -0.401 52.653 53.050 0.007 0.000 0.774 3 N CB 2.144 40.639 38.487 0.013 0.000 1.548 3 N HN 0.355 nan 8.380 nan 0.000 0.473 4 T N 1.490 116.038 114.554 -0.010 0.000 2.841 4 T HA 0.658 5.008 4.350 0.000 0.000 0.283 4 T C -0.483 174.193 174.700 -0.039 0.000 1.000 4 T CA -0.498 61.583 62.100 -0.031 0.000 0.977 4 T CB 0.405 69.259 68.868 -0.023 0.000 0.979 4 T HN 0.449 nan 8.240 nan 0.000 0.446 5 I N 0.050 120.555 120.570 -0.107 0.000 2.846 5 I HA 0.841 5.011 4.170 0.000 0.000 0.307 5 I C -0.795 175.256 176.117 -0.110 0.000 1.053 5 I CA -1.379 59.826 61.300 -0.159 0.000 1.050 5 I CB 2.172 39.821 38.000 -0.585 0.000 1.239 5 I HN 0.368 nan 8.210 nan 0.000 0.439 6 R N 3.889 124.413 120.500 0.039 0.000 2.628 6 R HA 0.807 5.147 4.340 0.000 0.000 0.288 6 R C -1.658 174.709 176.300 0.112 0.000 0.980 6 R CA -0.692 55.422 56.100 0.022 0.000 0.891 6 R CB 2.556 32.879 30.300 0.038 0.000 1.188 6 R HN 0.567 nan 8.270 nan 0.000 0.450 7 L N 1.808 123.032 121.223 0.001 0.000 2.371 7 L HA 0.568 4.908 4.340 0.000 0.000 0.262 7 L C -0.644 176.272 176.870 0.076 0.000 1.006 7 L CA -0.824 54.045 54.840 0.048 0.000 0.818 7 L CB 2.276 44.300 42.059 -0.059 0.000 1.354 7 L HN 0.578 nan 8.230 nan 0.000 0.415 8 H N 2.409 121.479 119.070 -0.000 0.000 2.954 8 H HA 0.655 5.211 4.556 0.000 0.000 0.361 8 H C -1.648 173.687 175.328 0.012 0.000 1.122 8 H CA -0.727 55.318 56.048 -0.005 0.000 1.217 8 H CB 2.284 32.041 29.762 -0.008 0.000 1.776 8 H HN 0.655 nan 8.280 nan 0.000 0.533 9 R N 2.975 123.061 120.500 -0.689 0.000 2.629 9 R HA 0.349 4.689 4.340 0.000 0.000 0.266 9 R C -1.516 174.515 176.300 -0.449 0.000 1.051 9 R CA -0.859 54.951 56.100 -0.482 0.000 0.895 9 R CB 2.720 32.917 30.300 -0.171 0.000 1.246 9 R HN 0.253 nan 8.270 nan 0.000 0.459 10 V N 4.144 123.893 119.914 -0.275 0.000 2.427 10 V HA 0.482 4.602 4.120 0.000 0.000 0.286 10 V C -0.286 175.755 176.094 -0.088 0.000 1.034 10 V CA -0.530 61.685 62.300 -0.142 0.000 0.893 10 V CB 1.440 33.224 31.823 -0.065 0.000 0.982 10 V HN 0.473 nan 8.190 nan 0.000 0.452 11 L N 3.273 124.458 121.223 -0.063 0.000 2.346 11 L HA 0.468 4.808 4.340 0.000 0.000 0.274 11 L C 0.501 177.351 176.870 -0.032 0.000 1.007 11 L CA -0.430 54.380 54.840 -0.050 0.000 0.818 11 L CB 2.250 44.278 42.059 -0.053 0.000 1.284 11 L HN 0.515 nan 8.230 nan 0.000 0.424 12 S N 2.482 118.164 115.700 -0.030 0.000 3.811 12 S HA 0.527 4.997 4.470 0.000 0.000 0.205 12 S C 0.027 174.615 174.600 -0.020 0.000 1.445 12 S CA -0.329 57.859 58.200 -0.020 0.000 1.097 12 S CB -0.342 62.847 63.200 -0.018 0.000 1.350 12 S HN 0.605 nan 8.310 nan 0.000 0.471 13 A N 2.592 125.402 122.820 -0.018 0.000 2.574 13 A HA 0.774 5.094 4.320 0.000 0.000 0.297 13 A C -3.112 174.471 177.584 -0.002 0.000 1.062 13 A CA -1.836 50.193 52.037 -0.012 0.000 0.686 13 A CB 1.259 20.246 19.000 -0.022 0.000 1.285 13 A HN 0.205 nan 8.150 nan 0.000 0.403 14 P HA 0.253 nan 4.420 nan 0.000 0.275 14 P C -2.219 175.096 177.300 0.024 0.000 1.227 14 P CA -1.045 62.061 63.100 0.010 0.000 0.781 14 P CB 0.763 32.468 31.700 0.008 0.000 0.906 15 P HA -0.254 nan 4.420 nan 0.000 0.217 15 P C 1.544 178.891 177.300 0.079 0.000 1.158 15 P CA 1.761 64.885 63.100 0.041 0.000 0.887 15 P CB 0.014 31.721 31.700 0.012 0.000 0.792 16 E N -0.414 119.815 120.200 0.049 0.000 2.110 16 E HA -0.204 4.146 4.350 0.000 0.000 0.193 16 E C 2.160 178.846 176.600 0.143 0.000 0.988 16 E CA 1.332 57.779 56.400 0.077 0.000 0.804 16 E CB -0.604 29.109 29.700 0.022 0.000 0.745 16 E HN 0.031 nan 8.360 nan 0.000 0.458 17 R N -0.394 120.161 120.500 0.091 0.000 2.075 17 R HA -0.068 4.272 4.340 0.000 0.000 0.232 17 R C 2.152 178.508 176.300 0.095 0.000 1.126 17 R CA 1.444 57.590 56.100 0.077 0.000 0.963 17 R CB -0.160 30.160 30.300 0.034 0.000 0.858 17 R HN 0.164 nan 8.270 nan 0.000 0.435 18 V N 0.472 120.448 119.914 0.103 0.000 2.343 18 V HA -0.273 3.847 4.120 0.000 0.000 0.247 18 V C 2.042 178.306 176.094 0.284 0.000 1.051 18 V CA 1.895 64.272 62.300 0.127 0.000 1.036 18 V CB -0.884 31.015 31.823 0.127 0.000 0.654 18 V HN 0.386 nan 8.190 nan 0.000 0.451 19 Y N 1.370 121.759 120.300 0.148 0.000 2.097 19 Y HA -0.312 4.238 4.550 0.000 0.000 0.282 19 Y C 2.812 178.825 175.900 0.189 0.000 1.152 19 Y CA 2.364 60.558 58.100 0.157 0.000 1.136 19 Y CB -0.323 38.175 38.460 0.064 0.000 0.975 19 Y HN 0.058 nan 8.280 nan 0.000 0.498 20 R N 0.127 120.756 120.500 0.215 0.000 2.096 20 R HA -0.207 4.133 4.340 0.000 0.000 0.240 20 R C 2.410 178.755 176.300 0.074 0.000 1.139 20 R CA 1.562 57.726 56.100 0.106 0.000 0.952 20 R CB -0.717 29.658 30.300 0.126 0.000 0.854 20 R HN 0.473 nan 8.270 nan 0.000 0.436 21 A N -0.533 122.346 122.820 0.098 0.000 2.024 21 A HA -0.154 4.166 4.320 0.000 0.000 0.220 21 A C 1.833 179.565 177.584 0.246 0.000 1.164 21 A CA 1.194 53.288 52.037 0.095 0.000 0.643 21 A CB -0.601 18.314 19.000 -0.141 0.000 0.806 21 A HN 0.406 nan 8.150 nan 0.000 0.451 22 F N -0.837 119.211 119.950 0.162 0.000 2.661 22 F HA 0.149 4.676 4.527 0.000 0.000 0.298 22 F C 1.716 177.525 175.800 0.015 0.000 1.137 22 F CA 0.847 58.985 58.000 0.230 0.000 1.454 22 F CB 0.172 39.254 39.000 0.136 0.000 1.103 22 F HN 0.110 nan 8.300 nan 0.000 0.577 23 L N -1.988 119.269 121.223 0.057 0.000 2.609 23 L HA 0.131 4.471 4.340 0.000 0.000 0.230 23 L C 0.263 177.109 176.870 -0.040 0.000 1.064 23 L CA -0.101 54.700 54.840 -0.066 0.000 0.873 23 L CB -0.044 41.878 42.059 -0.228 0.000 1.139 23 L HN -0.251 nan 8.230 nan 0.000 0.490 24 D N 2.647 123.037 120.400 -0.016 0.000 2.382 24 D HA 0.027 4.667 4.640 0.000 0.000 0.259 24 D C -1.434 174.816 176.300 -0.084 0.000 1.224 24 D CA -1.808 52.163 54.000 -0.047 0.000 0.894 24 D CB 1.475 42.272 40.800 -0.006 0.000 1.127 24 D HN -0.024 nan 8.370 nan 0.000 0.487 25 P HA -0.163 nan 4.420 nan 0.000 0.218 25 P C 1.746 178.969 177.300 -0.128 0.000 1.148 25 P CA 0.897 63.865 63.100 -0.219 0.000 0.822 25 P CB 0.361 31.755 31.700 -0.510 0.000 0.784 26 L N -0.769 120.393 121.223 -0.102 0.000 2.109 26 L HA -0.073 4.267 4.340 0.000 0.000 0.207 26 L C 2.845 179.707 176.870 -0.013 0.000 1.086 26 L CA 1.463 56.273 54.840 -0.050 0.000 0.760 26 L CB -1.241 40.797 42.059 -0.035 0.000 0.910 26 L HN -0.055 nan 8.230 nan 0.000 0.437 27 A N 0.395 123.226 122.820 0.019 0.000 1.873 27 A HA -0.117 4.203 4.320 0.000 0.000 0.215 27 A C 2.266 179.906 177.584 0.093 0.000 1.186 27 A CA 1.190 53.300 52.037 0.121 0.000 0.616 27 A CB -0.656 18.451 19.000 0.178 0.000 0.823 27 A HN 0.314 nan 8.150 nan 0.000 0.442 28 L N -0.587 120.588 121.223 -0.080 0.000 2.042 28 L HA -0.214 4.126 4.340 0.000 0.000 0.210 28 L C 3.024 179.698 176.870 -0.325 0.000 1.076 28 L CA 1.104 55.706 54.840 -0.396 0.000 0.749 28 L CB -0.494 41.403 42.059 -0.270 0.000 0.893 28 L HN 0.431 nan 8.230 nan 0.000 0.432 29 A N -0.515 122.219 122.820 -0.143 0.000 2.070 29 A HA -0.229 4.091 4.320 0.000 0.000 0.220 29 A C 2.398 179.929 177.584 -0.087 0.000 1.159 29 A CA 1.830 53.818 52.037 -0.083 0.000 0.656 29 A CB -0.321 18.657 19.000 -0.037 0.000 0.800 29 A HN 0.377 nan 8.150 nan 0.000 0.453 30 K N -1.011 119.348 120.400 -0.069 0.000 2.141 30 K HA -0.021 4.299 4.320 0.000 0.000 0.202 30 K C 1.946 178.556 176.600 0.016 0.000 1.045 30 K CA 0.929 57.207 56.287 -0.015 0.000 0.971 30 K CB -0.279 32.245 32.500 0.041 0.000 0.795 30 K HN 0.823 nan 8.250 nan 0.000 0.459 31 W N 0.758 122.004 121.300 -0.089 0.000 2.762 31 W HA 0.056 4.716 4.660 0.000 0.000 0.265 31 W C 1.209 177.646 176.519 -0.136 0.000 1.263 31 W CA -0.208 57.072 57.345 -0.108 0.000 1.411 31 W CB -0.505 28.883 29.460 -0.120 0.000 1.065 31 W HN -0.025 nan 8.180 nan 0.000 0.609 32 L N 2.708 123.355 121.223 -0.960 0.000 1.976 32 L HA -0.030 4.310 4.340 0.000 0.000 0.209 32 L C -1.002 175.525 176.870 -0.572 0.000 1.071 32 L CA 1.277 55.538 54.840 -0.965 0.000 0.746 32 L CB -1.868 39.712 42.059 -0.798 0.000 0.890 32 L HN -0.306 nan 8.230 nan 0.000 0.432 33 P HA 0.077 nan 4.420 nan 0.000 0.267 33 P C -2.463 174.537 177.300 -0.501 0.000 1.209 33 P CA -1.000 61.476 63.100 -1.039 0.000 0.763 33 P CB 0.220 31.431 31.700 -0.814 0.000 0.816 34 P HA 0.074 nan 4.420 nan 0.000 0.282 34 P C 0.035 177.363 177.300 0.046 0.000 1.286 34 P CA -0.167 62.833 63.100 -0.166 0.000 0.777 34 P CB 0.584 32.164 31.700 -0.199 0.000 1.184 35 E N -0.705 119.550 120.200 0.091 0.000 2.465 35 E HA 0.177 4.527 4.350 0.000 0.000 0.260 35 E C 1.109 177.802 176.600 0.154 0.000 0.980 35 E CA 1.050 57.508 56.400 0.097 0.000 0.927 35 E CB -0.573 29.169 29.700 0.069 0.000 0.934 35 E HN 0.801 nan 8.360 nan 0.000 0.459 36 G N 2.849 111.666 108.800 0.029 0.000 2.179 36 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 36 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 36 G C -0.197 174.560 174.900 -0.239 0.000 0.977 36 G CA -0.111 44.932 45.100 -0.094 0.000 0.641 36 G HN 0.427 nan 8.290 nan 0.000 0.533 37 F N -0.275 119.643 119.950 -0.054 0.000 2.546 37 F HA 0.706 5.233 4.527 0.000 0.000 0.320 37 F C 0.597 176.331 175.800 -0.110 0.000 1.076 37 F CA -0.611 57.347 58.000 -0.069 0.000 0.928 37 F CB 2.227 41.101 39.000 -0.211 0.000 1.189 37 F HN 0.304 nan 8.300 nan 0.000 0.465 38 V N -0.606 119.404 119.914 0.161 0.000 3.019 38 V HA 0.772 4.892 4.120 0.000 0.000 0.317 38 V C -0.987 175.181 176.094 0.123 0.000 1.094 38 V CA -1.152 61.201 62.300 0.088 0.000 1.000 38 V CB 1.462 33.370 31.823 0.142 0.000 1.060 38 V HN 0.974 nan 8.190 nan 0.000 0.443 39 C N 2.725 122.085 119.300 0.100 0.000 2.626 39 C HA 0.769 5.229 4.460 0.000 0.000 0.310 39 C C -0.582 174.488 174.990 0.133 0.000 1.191 39 C CA -0.526 58.617 59.018 0.209 0.000 1.517 39 C CB 1.194 29.062 27.740 0.213 0.000 2.102 39 C HN 1.204 nan 8.230 nan 0.000 0.479 40 K N 4.662 125.143 120.400 0.135 0.000 2.413 40 K HA 0.662 4.982 4.320 0.000 0.000 0.257 40 K C -1.249 175.366 176.600 0.025 0.000 0.946 40 K CA -0.445 55.881 56.287 0.066 0.000 0.823 40 K CB 1.509 34.045 32.500 0.060 0.000 1.109 40 K HN 0.644 nan 8.250 nan 0.000 0.427 41 V N 6.572 126.497 119.914 0.019 0.000 2.389 41 V HA 0.083 4.203 4.120 0.000 0.000 0.264 41 V C 0.776 176.890 176.094 0.034 0.000 1.049 41 V CA -0.446 61.862 62.300 0.014 0.000 0.932 41 V CB 0.898 32.742 31.823 0.035 0.000 1.011 41 V HN 0.803 nan 8.190 nan 0.000 0.475 42 L N 3.114 124.326 121.223 -0.018 0.000 2.249 42 L HA 0.319 4.659 4.340 0.000 0.000 0.207 42 L C 0.836 177.689 176.870 -0.029 0.000 1.090 42 L CA 1.053 55.876 54.840 -0.029 0.000 0.802 42 L CB -0.356 41.656 42.059 -0.078 0.000 0.947 42 L HN 0.720 nan 8.230 nan 0.000 0.453 43 E N -1.368 118.817 120.200 -0.025 0.000 2.343 43 E HA 0.385 4.735 4.350 0.000 0.000 0.278 43 E C -1.196 175.427 176.600 0.038 0.000 0.910 43 E CA -0.489 55.866 56.400 -0.074 0.000 0.757 43 E CB 0.986 30.620 29.700 -0.109 0.000 1.218 43 E HN 0.308 nan 8.360 nan 0.000 0.435 44 H N 0.764 119.868 119.070 0.058 0.000 2.806 44 H HA 0.370 4.926 4.556 0.000 0.000 0.218 44 H C -1.321 174.092 175.328 0.142 0.000 1.392 44 H CA -0.813 55.307 56.048 0.121 0.000 1.358 44 H CB -0.022 29.784 29.762 0.073 0.000 1.944 44 H HN 0.191 nan 8.280 nan 0.000 0.530 45 D N 2.337 122.829 120.400 0.153 0.000 2.435 45 D HA 0.293 4.933 4.640 0.000 0.000 0.230 45 D C 0.392 176.860 176.300 0.279 0.000 1.215 45 D CA -0.251 53.838 54.000 0.148 0.000 0.947 45 D CB 0.285 41.137 40.800 0.087 0.000 1.048 45 D HN 0.677 nan 8.370 nan 0.000 0.512 46 A N 5.156 128.067 122.820 0.152 0.000 3.051 46 A HA 0.264 4.584 4.320 0.000 0.000 0.257 46 A C 0.345 177.875 177.584 -0.089 0.000 1.785 46 A CA -0.176 51.792 52.037 -0.115 0.000 1.420 46 A CB -0.345 18.555 19.000 -0.166 0.000 1.063 46 A HN 0.506 nan 8.150 nan 0.000 0.630 47 R N -0.572 119.959 120.500 0.052 0.000 2.795 47 R HA 0.485 4.825 4.340 0.000 0.000 0.275 47 R C -0.914 175.478 176.300 0.153 0.000 0.981 47 R CA -0.934 55.210 56.100 0.073 0.000 0.917 47 R CB 2.024 32.374 30.300 0.083 0.000 1.202 47 R HN 0.155 nan 8.270 nan 0.000 0.469 48 V N 2.413 122.400 119.914 0.121 0.000 2.557 48 V HA 0.137 4.257 4.120 0.000 0.000 0.301 48 V C 1.364 177.549 176.094 0.152 0.000 1.026 48 V CA 1.976 64.371 62.300 0.159 0.000 1.137 48 V CB 0.569 32.458 31.823 0.110 0.000 0.917 48 V HN 1.141 nan 8.190 nan 0.000 0.484 49 G N 3.795 112.703 108.800 0.180 0.000 2.213 49 G HA2 -0.152 3.808 3.960 0.000 0.000 0.236 49 G HA3 -0.152 3.808 3.960 0.000 0.000 0.236 49 G C 0.573 175.546 174.900 0.122 0.000 0.991 49 G CA -0.098 45.075 45.100 0.123 0.000 0.629 49 G HN 1.338 nan 8.290 nan 0.000 0.517 50 G N 0.266 109.182 108.800 0.193 0.000 2.539 50 G HA2 0.728 4.688 3.960 0.000 0.000 0.258 50 G HA3 0.728 4.688 3.960 0.000 0.000 0.258 50 G C 0.286 175.267 174.900 0.135 0.000 1.202 50 G CA 0.722 45.928 45.100 0.177 0.000 0.851 50 G HN 1.493 nan 8.290 nan 0.000 0.556 51 A N 0.383 123.225 122.820 0.037 0.000 2.295 51 A HA 0.814 5.134 4.320 0.000 0.000 0.318 51 A C -0.825 176.729 177.584 -0.050 0.000 1.134 51 A CA -0.620 51.359 52.037 -0.096 0.000 0.827 51 A CB 0.845 19.758 19.000 -0.146 0.000 1.136 51 A HN 1.343 nan 8.150 nan 0.000 0.493 52 Y N -0.721 119.448 120.300 -0.219 0.000 2.553 52 Y HA 0.850 5.400 4.550 0.000 0.000 0.347 52 Y C -0.655 175.100 175.900 -0.242 0.000 1.019 52 Y CA -1.034 56.953 58.100 -0.189 0.000 1.032 52 Y CB 1.462 39.766 38.460 -0.260 0.000 1.284 52 Y HN 0.839 nan 8.280 nan 0.000 0.466 56 F N 1.637 121.777 119.950 0.315 0.000 2.421 56 F HA 0.574 5.101 4.527 0.000 0.000 0.337 56 F C -0.393 175.606 175.800 0.331 0.000 1.105 56 F CA -1.444 56.743 58.000 0.311 0.000 1.049 56 F CB 1.414 40.578 39.000 0.273 0.000 1.139 56 F HN 0.372 nan 8.300 nan 0.000 0.479 57 L N 2.649 124.177 121.223 0.508 0.000 2.381 57 L HA 0.642 4.982 4.340 0.000 0.000 0.274 57 L C -0.041 177.003 176.870 0.289 0.000 0.988 57 L CA -0.808 54.234 54.840 0.336 0.000 0.824 57 L CB 1.619 43.793 42.059 0.192 0.000 1.263 57 L HN 0.672 nan 8.230 nan 0.000 0.410 58 A N 2.118 125.007 122.820 0.115 0.000 2.451 58 A HA 0.194 4.514 4.320 0.000 0.000 0.266 58 A C 0.878 178.356 177.584 -0.176 0.000 1.119 58 A CA -0.046 51.743 52.037 -0.413 0.000 0.786 58 A CB -0.292 18.473 19.000 -0.392 0.000 1.061 58 A HN 0.733 nan 8.150 nan 0.000 0.503 59 F N 3.385 123.166 119.950 -0.283 0.000 2.095 59 F HA -0.193 4.334 4.527 0.000 0.000 0.298 59 F C 2.321 178.045 175.800 -0.127 0.000 1.104 59 F CA 2.390 60.299 58.000 -0.151 0.000 1.232 59 F CB -0.298 38.625 39.000 -0.129 0.000 0.987 59 F HN 0.593 nan 8.300 nan 0.000 0.475 60 A N -0.765 121.976 122.820 -0.132 0.000 1.902 60 A HA -0.187 4.133 4.320 0.000 0.000 0.217 60 A C 2.297 179.765 177.584 -0.193 0.000 1.181 60 A CA 2.370 54.310 52.037 -0.161 0.000 0.623 60 A CB -1.176 17.777 19.000 -0.078 0.000 0.818 60 A HN 0.488 nan 8.150 nan 0.000 0.443 61 S N -3.251 112.349 115.700 -0.167 0.000 2.497 61 S HA 0.412 4.882 4.470 0.000 0.000 0.218 61 S C 1.493 176.015 174.600 -0.131 0.000 1.023 61 S CA 1.155 59.278 58.200 -0.128 0.000 0.913 61 S CB 0.225 63.374 63.200 -0.085 0.000 0.800 61 S HN 1.931 nan 8.310 nan 0.000 0.505 62 G N 1.163 109.876 108.800 -0.145 0.000 2.175 62 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 62 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 62 G C -0.065 174.800 174.900 -0.057 0.000 0.982 62 G CA 0.174 45.207 45.100 -0.112 0.000 0.641 62 G HN 0.794 nan 8.290 nan 0.000 0.527 63 Q N 1.184 120.954 119.800 -0.050 0.000 2.262 63 Q HA 0.254 4.594 4.340 0.000 0.000 0.298 63 Q C 0.086 176.069 176.000 -0.029 0.000 1.083 63 Q CA 0.624 56.397 55.803 -0.049 0.000 0.962 63 Q CB 0.180 28.911 28.738 -0.011 0.000 1.104 63 Q HN 0.512 nan 8.270 nan 0.000 0.376 64 K N 3.405 123.739 120.400 -0.111 0.000 2.123 64 K HA 0.441 4.761 4.320 0.000 0.000 0.259 64 K C -0.990 175.468 176.600 -0.236 0.000 0.960 64 K CA -0.852 55.404 56.287 -0.051 0.000 0.872 64 K CB 1.333 33.830 32.500 -0.005 0.000 1.079 64 K HN 0.567 nan 8.250 nan 0.000 0.440 65 H N 0.235 119.432 119.070 0.212 0.000 2.934 65 H HA 0.347 4.903 4.556 0.000 0.000 0.340 65 H C -1.203 174.289 175.328 0.273 0.000 1.008 65 H CA -0.675 55.505 56.048 0.221 0.000 1.317 65 H CB 1.963 31.861 29.762 0.227 0.000 1.670 65 H HN 0.766 nan 8.280 nan 0.000 0.516 66 A N 3.864 126.893 122.820 0.348 0.000 2.324 66 A HA 0.765 5.085 4.320 0.000 0.000 0.330 66 A C -0.944 176.817 177.584 0.296 0.000 1.165 66 A CA -0.516 51.640 52.037 0.199 0.000 0.813 66 A CB 0.564 19.601 19.000 0.062 0.000 1.197 66 A HN 0.518 nan 8.150 nan 0.000 0.484 67 F N -0.559 119.330 119.950 -0.102 0.000 2.711 67 F HA 0.924 5.451 4.527 0.000 0.000 0.313 67 F C 0.008 175.639 175.800 -0.281 0.000 1.141 67 F CA -0.475 57.384 58.000 -0.234 0.000 0.941 67 F CB 1.037 39.734 39.000 -0.504 0.000 1.349 67 F HN 1.198 nan 8.300 nan 0.000 0.464 68 G N -1.004 107.620 108.800 -0.292 0.000 2.441 68 G HA2 0.693 4.653 3.960 0.000 0.000 0.294 68 G HA3 0.693 4.653 3.960 0.000 0.000 0.294 68 G C -1.159 173.280 174.900 -0.769 0.000 1.393 68 G CA -0.081 44.538 45.100 -0.801 0.000 0.796 68 G HN 1.901 nan 8.290 nan 0.000 0.494 69 G N -1.270 106.769 108.800 -1.269 0.000 2.364 69 G HA2 0.638 4.598 3.960 0.000 0.000 0.286 69 G HA3 0.638 4.598 3.960 0.000 0.000 0.286 69 G C -1.707 172.918 174.900 -0.458 0.000 1.241 69 G CA -0.763 44.016 45.100 -0.537 0.000 0.887 69 G HN 0.650 nan 8.290 nan 0.000 0.484 70 R N -0.923 119.508 120.500 -0.114 0.000 2.744 70 R HA 0.495 4.835 4.340 0.000 0.000 0.279 70 R C -1.463 174.856 176.300 0.031 0.000 0.977 70 R CA -0.740 55.314 56.100 -0.076 0.000 0.906 70 R CB 2.062 32.350 30.300 -0.020 0.000 1.197 70 R HN 0.477 nan 8.270 nan 0.000 0.463 71 Y N 1.980 122.423 120.300 0.238 0.000 2.377 71 Y HA 0.116 4.666 4.550 0.000 0.000 0.330 71 Y C 1.345 177.338 175.900 0.154 0.000 1.108 71 Y CA -0.112 58.123 58.100 0.226 0.000 1.308 71 Y CB 0.642 39.203 38.460 0.169 0.000 1.216 71 Y HN 0.439 nan 8.280 nan 0.000 0.518 72 L N 1.002 122.400 121.223 0.292 0.000 2.500 72 L HA 0.269 4.610 4.340 0.000 0.000 0.219 72 L C -0.015 176.947 176.870 0.153 0.000 1.057 72 L CA 0.479 55.423 54.840 0.174 0.000 0.854 72 L CB 0.254 42.384 42.059 0.118 0.000 1.078 72 L HN 0.547 nan 8.230 nan 0.000 0.480 73 E N 0.799 121.104 120.200 0.176 0.000 2.314 73 E HA 0.596 4.946 4.350 0.000 0.000 0.272 73 E C -1.188 175.503 176.600 0.152 0.000 0.884 73 E CA -0.402 56.077 56.400 0.132 0.000 0.753 73 E CB 2.945 32.700 29.700 0.091 0.000 1.213 73 E HN -0.003 nan 8.360 nan 0.000 0.432 74 L N 2.553 123.853 121.223 0.127 0.000 2.534 74 L HA 0.313 4.653 4.340 0.000 0.000 0.259 74 L C -1.194 175.761 176.870 0.141 0.000 1.108 74 L CA -0.620 54.321 54.840 0.168 0.000 0.905 74 L CB 1.535 43.660 42.059 0.110 0.000 1.138 74 L HN 0.291 nan 8.230 nan 0.000 0.475 75 V N 2.726 122.705 119.914 0.109 0.000 2.304 75 V HA 0.268 4.388 4.120 0.000 0.000 0.269 75 V C -2.048 173.865 176.094 -0.301 0.000 1.036 75 V CA -1.879 60.395 62.300 -0.043 0.000 0.840 75 V CB 1.123 32.928 31.823 -0.031 0.000 1.036 75 V HN 0.443 nan 8.190 nan 0.000 0.466 76 P HA -0.011 nan 4.420 nan 0.000 0.252 76 P C 1.095 177.891 177.300 -0.841 0.000 1.147 76 P CA 1.720 64.222 63.100 -0.996 0.000 0.779 76 P CB 0.058 31.506 31.700 -0.420 0.000 0.733 77 G N 3.015 111.089 108.800 -1.210 0.000 2.153 77 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 77 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 77 G C 0.604 175.406 174.900 -0.164 0.000 0.994 77 G CA 0.482 45.357 45.100 -0.374 0.000 0.698 77 G HN 0.565 nan 8.290 nan 0.000 0.521 78 E N -1.997 118.111 120.200 -0.153 0.000 2.684 78 E HA 0.229 4.579 4.350 0.000 0.000 0.204 78 E C 0.815 177.422 176.600 0.011 0.000 0.900 78 E CA 0.073 56.444 56.400 -0.049 0.000 1.481 78 E CB 0.715 30.374 29.700 -0.069 0.000 1.468 78 E HN 0.301 nan 8.360 nan 0.000 0.778 79 R N 0.944 121.480 120.500 0.060 0.000 2.604 79 R HA 0.519 4.859 4.340 0.000 0.000 0.270 79 R C -2.242 174.153 176.300 0.158 0.000 1.052 79 R CA -0.243 55.900 56.100 0.071 0.000 0.902 79 R CB 1.045 31.364 30.300 0.031 0.000 1.233 79 R HN -0.019 nan 8.270 nan 0.000 0.455 80 I N 3.266 123.885 120.570 0.081 0.000 2.571 80 I HA 0.514 4.684 4.170 0.000 0.000 0.289 80 I C -0.792 175.386 176.117 0.103 0.000 1.115 80 I CA -0.730 60.643 61.300 0.121 0.000 1.045 80 I CB 2.254 40.285 38.000 0.052 0.000 1.238 80 I HN 0.564 nan 8.210 nan 0.000 0.424 81 R N 6.389 126.998 120.500 0.181 0.000 2.628 81 R HA 0.703 5.043 4.340 0.000 0.000 0.288 81 R C -2.026 174.422 176.300 0.246 0.000 0.980 81 R CA -0.495 55.648 56.100 0.072 0.000 0.891 81 R CB 1.916 32.237 30.300 0.035 0.000 1.188 81 R HN 0.616 nan 8.270 nan 0.000 0.450 82 Y N -1.101 119.274 120.300 0.126 0.000 2.609 82 Y HA 0.474 5.024 4.550 0.000 0.000 0.336 82 Y C -0.795 175.162 175.900 0.094 0.000 1.129 82 Y CA -1.124 57.046 58.100 0.117 0.000 1.040 82 Y CB 1.148 39.650 38.460 0.069 0.000 1.310 82 Y HN 0.603 nan 8.280 nan 0.000 0.460 83 T N -0.971 113.749 114.554 0.278 0.000 2.902 83 T HA 0.535 4.886 4.350 0.000 0.000 0.280 83 T C -1.096 173.782 174.700 0.296 0.000 0.992 83 T CA -0.310 61.889 62.100 0.165 0.000 1.015 83 T CB 1.740 70.653 68.868 0.075 0.000 1.044 83 T HN 0.789 nan 8.240 nan 0.000 0.520 84 D N -0.032 120.461 120.400 0.154 0.000 2.947 84 D HA 0.424 5.064 4.640 0.000 0.000 0.224 84 D C -1.185 175.090 176.300 -0.041 0.000 1.230 84 D CA -0.577 53.505 54.000 0.137 0.000 0.871 84 D CB 2.307 43.197 40.800 0.149 0.000 1.671 84 D HN 0.785 nan 8.370 nan 0.000 0.507 85 R N 3.666 124.103 120.500 -0.105 0.000 2.515 85 R HA 0.356 4.696 4.340 0.000 0.000 0.278 85 R C -1.045 175.200 176.300 -0.091 0.000 1.107 85 R CA -0.514 55.525 56.100 -0.101 0.000 0.945 85 R CB 0.760 31.039 30.300 -0.035 0.000 1.219 85 R HN 0.142 nan 8.270 nan 0.000 0.434 86 F N 1.385 121.366 119.950 0.051 0.000 2.284 86 F HA 0.202 4.729 4.527 0.000 0.000 0.297 86 F C 1.394 177.221 175.800 0.044 0.000 1.215 86 F CA 0.391 58.430 58.000 0.065 0.000 1.120 86 F CB 0.719 39.735 39.000 0.026 0.000 1.426 86 F HN 0.672 nan 8.300 nan 0.000 0.514 87 D N -3.178 117.410 120.400 0.314 0.000 2.602 87 D HA 0.115 4.755 4.640 0.000 0.000 0.265 87 D C -0.016 176.354 176.300 0.116 0.000 1.454 87 D CA -0.058 54.039 54.000 0.162 0.000 0.795 87 D CB -0.131 40.729 40.800 0.099 0.000 1.140 87 D HN 0.346 nan 8.370 nan 0.000 0.486 88 D N 1.092 121.564 120.400 0.119 0.000 3.013 88 D HA 0.492 5.133 4.640 0.000 0.000 0.235 88 D C -0.553 175.768 176.300 0.035 0.000 1.540 88 D CA 0.752 54.793 54.000 0.068 0.000 1.303 88 D CB 0.505 41.354 40.800 0.081 0.000 0.980 88 D HN 0.066 nan 8.370 nan 0.000 0.250 89 A N -0.703 122.127 122.820 0.017 0.000 2.679 89 A HA 0.631 4.951 4.320 0.000 0.000 0.288 89 A C -0.228 177.331 177.584 -0.041 0.000 1.160 89 A CA 0.071 52.107 52.037 -0.001 0.000 0.763 89 A CB 0.602 19.609 19.000 0.012 0.000 1.270 89 A HN 0.850 nan 8.150 nan 0.000 0.417 90 G N 1.711 110.478 108.800 -0.055 0.000 2.459 90 G HA2 0.195 4.155 3.960 0.000 0.000 0.273 90 G HA3 0.195 4.155 3.960 0.000 0.000 0.273 90 G C -0.179 174.664 174.900 -0.095 0.000 1.070 90 G CA -0.035 45.003 45.100 -0.103 0.000 1.287 90 G HN 1.340 nan 8.290 nan 0.000 0.642 91 L N -0.090 121.123 121.223 -0.017 0.000 2.814 91 L HA 0.679 5.019 4.340 0.000 0.000 0.182 91 L C -1.362 175.562 176.870 0.090 0.000 1.386 91 L CA -0.935 53.928 54.840 0.038 0.000 1.190 91 L CB -1.535 40.541 42.059 0.028 0.000 1.399 91 L HN 0.106 nan 8.230 nan 0.000 0.685 92 P HA -0.041 nan 4.420 nan 0.000 0.254 92 P C 0.432 177.768 177.300 0.060 0.000 1.094 92 P CA 1.896 65.029 63.100 0.055 0.000 0.763 92 P CB -0.768 30.953 31.700 0.036 0.000 0.670 93 G N 3.434 112.264 108.800 0.050 0.000 2.909 93 G HA2 -0.243 3.718 3.960 0.000 0.000 0.385 93 G HA3 -0.243 3.718 3.960 0.000 0.000 0.385 93 G C -0.050 174.869 174.900 0.032 0.000 1.436 93 G CA -0.428 44.694 45.100 0.036 0.000 0.949 93 G HN 0.583 nan 8.290 nan 0.000 0.556 97 T N 1.089 115.442 114.554 -0.335 0.000 2.797 97 T HA 0.848 5.198 4.350 0.000 0.000 0.279 97 T C -0.373 174.058 174.700 -0.448 0.000 0.991 97 T CA -0.557 61.306 62.100 -0.395 0.000 0.979 97 T CB 1.553 70.151 68.868 -0.450 0.000 0.943 97 T HN 0.475 nan 8.240 nan 0.000 0.444 98 T N 4.348 118.736 114.554 -0.278 0.000 2.792 98 T HA 0.565 4.915 4.350 0.000 0.000 0.280 98 T C -0.184 174.398 174.700 -0.197 0.000 0.990 98 T CA -0.533 61.444 62.100 -0.204 0.000 0.960 98 T CB 0.500 69.290 68.868 -0.129 0.000 0.939 98 T HN 0.649 nan 8.240 nan 0.000 0.439 99 I N 3.549 124.006 120.570 -0.189 0.000 2.378 99 I HA 0.448 4.618 4.170 0.000 0.000 0.291 99 I C 0.442 176.470 176.117 -0.150 0.000 0.992 99 I CA -0.662 60.492 61.300 -0.242 0.000 1.154 99 I CB 1.747 39.457 38.000 -0.482 0.000 1.315 99 I HN 0.637 nan 8.210 nan 0.000 0.448 100 T N 4.986 119.473 114.554 -0.113 0.000 2.812 100 T HA 0.765 5.115 4.350 0.000 0.000 0.282 100 T C -0.740 173.941 174.700 -0.031 0.000 0.990 100 T CA -0.734 61.334 62.100 -0.053 0.000 0.960 100 T CB 1.190 70.037 68.868 -0.035 0.000 0.948 100 T HN 0.331 nan 8.240 nan 0.000 0.438 101 L N 2.428 123.645 121.223 -0.010 0.000 2.365 101 L HA 0.881 5.221 4.340 0.000 0.000 0.273 101 L C -0.060 176.813 176.870 0.004 0.000 1.000 101 L CA -1.129 53.715 54.840 0.008 0.000 0.819 101 L CB 2.007 44.086 42.059 0.034 0.000 1.284 101 L HN 1.010 nan 8.230 nan 0.000 0.418 102 A N 3.761 126.587 122.820 0.010 0.000 2.475 102 A HA 0.912 5.232 4.320 0.000 0.000 0.301 102 A C -2.802 174.786 177.584 0.008 0.000 1.059 102 A CA -1.480 50.561 52.037 0.006 0.000 0.710 102 A CB 1.852 20.860 19.000 0.012 0.000 1.288 102 A HN 0.377 nan 8.150 nan 0.000 0.408 103 P HA 0.559 nan 4.420 nan 0.000 0.277 103 P C -1.031 176.272 177.300 0.005 0.000 1.240 103 P CA -0.021 63.079 63.100 0.001 0.000 0.798 103 P CB 1.023 32.719 31.700 -0.005 0.000 0.979 104 L N 1.061 122.287 121.223 0.005 0.000 2.424 104 L HA 0.232 4.572 4.340 0.000 0.000 0.258 104 L C 1.773 178.645 176.870 0.003 0.000 0.995 104 L CA -0.619 54.225 54.840 0.007 0.000 0.821 104 L CB 2.064 44.129 42.059 0.011 0.000 1.383 104 L HN 0.336 nan 8.230 nan 0.000 0.410 105 S N -0.964 114.737 115.700 0.003 0.000 2.400 105 S HA -0.189 4.281 4.470 0.000 0.000 0.232 105 S C 1.663 176.263 174.600 0.000 0.000 1.025 105 S CA 1.183 59.384 58.200 0.001 0.000 0.993 105 S CB -0.675 62.525 63.200 0.001 0.000 0.808 105 S HN 0.880 nan 8.310 nan 0.000 0.478 106 C N -0.041 119.259 119.300 0.001 0.000 2.514 106 C HA 0.709 5.169 4.460 0.000 0.000 0.271 106 C C 1.848 176.836 174.990 -0.004 0.000 1.399 106 C CA 0.043 59.060 59.018 -0.002 0.000 1.765 106 C CB -0.894 26.845 27.740 -0.001 0.000 1.893 106 C HN 0.803 nan 8.230 nan 0.000 0.531 107 G N 0.608 109.407 108.800 -0.002 0.000 1.927 107 G HA2 0.487 4.447 3.960 0.000 0.000 0.076 107 G HA3 0.487 4.447 3.960 0.000 0.000 0.076 107 G C -0.523 174.377 174.900 -0.001 0.000 0.850 107 G CA 0.355 45.453 45.100 -0.003 0.000 1.089 107 G HN 1.527 nan 8.290 nan 0.000 0.317 108 A N -0.195 122.623 122.820 -0.003 0.000 2.574 108 A HA 0.663 4.983 4.320 0.000 0.000 0.297 108 A C -2.070 175.510 177.584 -0.006 0.000 1.062 108 A CA 0.027 52.066 52.037 0.002 0.000 0.686 108 A CB 1.896 20.901 19.000 0.010 0.000 1.285 108 A HN 0.539 nan 8.150 nan 0.000 0.403 109 D N 1.475 121.881 120.400 0.010 0.000 2.233 109 D HA 0.485 5.125 4.640 0.000 0.000 0.240 109 D C -1.520 174.785 176.300 0.008 0.000 1.074 109 D CA -0.163 53.848 54.000 0.018 0.000 0.838 109 D CB 1.458 42.312 40.800 0.089 0.000 1.124 109 D HN 0.393 nan 8.370 nan 0.000 0.475 110 L N 2.725 123.918 121.223 -0.050 0.000 2.333 110 L HA 0.451 4.791 4.340 0.000 0.000 0.280 110 L C -1.202 175.666 176.870 -0.004 0.000 1.004 110 L CA -0.232 54.593 54.840 -0.026 0.000 0.820 110 L CB 1.821 43.870 42.059 -0.017 0.000 1.247 110 L HN 0.171 nan 8.230 nan 0.000 0.416 111 S N 5.784 121.495 115.700 0.019 0.000 2.521 111 S HA 0.782 5.252 4.470 0.000 0.000 0.295 111 S C -1.011 173.546 174.600 -0.071 0.000 1.098 111 S CA -0.508 57.712 58.200 0.033 0.000 0.999 111 S CB 1.499 64.733 63.200 0.056 0.000 1.034 111 S HN 0.434 nan 8.310 nan 0.000 0.483 112 I N 2.899 123.400 120.570 -0.116 0.000 2.533 112 I HA 0.504 4.674 4.170 0.000 0.000 0.290 112 I C -0.828 175.153 176.117 -0.226 0.000 1.056 112 I CA -0.756 60.406 61.300 -0.232 0.000 1.057 112 I CB 1.750 39.497 38.000 -0.421 0.000 1.240 112 I HN 0.304 nan 8.210 nan 0.000 0.423 113 V N 5.883 125.669 119.914 -0.213 0.000 2.483 113 V HA 0.439 4.559 4.120 0.000 0.000 0.297 113 V C -0.276 175.702 176.094 -0.193 0.000 1.027 113 V CA -0.626 61.571 62.300 -0.173 0.000 0.855 113 V CB 2.030 33.784 31.823 -0.114 0.000 0.995 113 V HN 0.773 nan 8.190 nan 0.000 0.424 114 Q N 4.033 123.723 119.800 -0.183 0.000 2.363 114 Q HA 0.475 4.815 4.340 0.000 0.000 0.265 114 Q C -0.576 175.371 176.000 -0.088 0.000 1.032 114 Q CA -0.496 55.227 55.803 -0.133 0.000 0.746 114 Q CB 1.440 30.119 28.738 -0.099 0.000 1.237 114 Q HN 0.929 nan 8.270 nan 0.000 0.475 115 E N 1.941 122.098 120.200 -0.071 0.000 2.221 115 E HA 0.699 5.049 4.350 0.000 0.000 0.268 115 E C 0.270 176.854 176.600 -0.027 0.000 0.933 115 E CA -0.717 55.656 56.400 -0.045 0.000 0.809 115 E CB 1.546 31.220 29.700 -0.043 0.000 1.190 115 E HN 0.689 nan 8.360 nan 0.000 0.406 116 G N 1.838 110.630 108.800 -0.013 0.000 2.132 116 G HA2 -0.205 3.755 3.960 0.000 0.000 0.234 116 G HA3 -0.205 3.755 3.960 0.000 0.000 0.234 116 G C 0.078 174.986 174.900 0.014 0.000 0.989 116 G CA -0.175 44.925 45.100 0.000 0.000 0.676 116 G HN 0.467 nan 8.290 nan 0.000 0.522 117 I N 2.465 123.044 120.570 0.015 0.000 2.668 117 I HA 0.143 4.313 4.170 0.000 0.000 0.285 117 I C -1.196 174.945 176.117 0.039 0.000 1.168 117 I CA -2.063 59.259 61.300 0.036 0.000 1.424 117 I CB -0.218 37.798 38.000 0.026 0.000 1.377 117 I HN 0.038 nan 8.210 nan 0.000 0.560 118 P HA -0.001 nan 4.420 nan 0.000 0.265 118 P C 0.153 177.469 177.300 0.027 0.000 1.193 118 P CA -0.042 63.084 63.100 0.044 0.000 0.765 118 P CB 0.825 32.560 31.700 0.059 0.000 0.823 119 D N 2.701 123.113 120.400 0.020 0.000 2.311 119 D HA -0.139 4.501 4.640 0.000 0.000 0.212 119 D C 1.817 178.123 176.300 0.010 0.000 0.972 119 D CA 1.278 55.287 54.000 0.016 0.000 0.887 119 D CB -0.282 40.527 40.800 0.015 0.000 0.915 119 D HN 0.445 nan 8.370 nan 0.000 0.497 120 A N 0.698 123.520 122.820 0.004 0.000 2.015 120 A HA -0.071 4.249 4.320 0.000 0.000 0.219 120 A C 1.178 178.749 177.584 -0.021 0.000 1.163 120 A CA 0.426 52.457 52.037 -0.010 0.000 0.646 120 A CB -0.035 18.953 19.000 -0.020 0.000 0.806 120 A HN 0.077 nan 8.150 nan 0.000 0.448 121 I N 0.958 121.517 120.570 -0.019 0.000 2.301 121 I HA 0.237 4.407 4.170 0.000 0.000 0.292 121 I C -2.654 173.464 176.117 0.002 0.000 1.046 121 I CA -2.949 58.335 61.300 -0.026 0.000 1.282 121 I CB 0.381 38.368 38.000 -0.023 0.000 1.409 121 I HN -0.043 nan 8.210 nan 0.000 0.484 122 P HA 0.114 nan 4.420 nan 0.000 0.263 122 P C -1.905 175.422 177.300 0.046 0.000 1.195 122 P CA -0.819 62.299 63.100 0.031 0.000 0.762 122 P CB 0.177 31.898 31.700 0.034 0.000 0.799 123 P HA -0.235 nan 4.420 nan 0.000 0.216 123 P C 1.397 178.787 177.300 0.149 0.000 1.150 123 P CA 1.392 64.535 63.100 0.071 0.000 0.843 123 P CB -0.191 31.570 31.700 0.103 0.000 0.787 124 E N -0.687 119.623 120.200 0.183 0.000 2.153 124 E HA -0.219 4.131 4.350 0.000 0.000 0.194 124 E C 1.300 178.014 176.600 0.191 0.000 0.988 124 E CA 1.166 57.704 56.400 0.231 0.000 0.811 124 E CB -0.977 28.809 29.700 0.144 0.000 0.746 124 E HN 0.231 nan 8.360 nan 0.000 0.466 125 N N 0.668 119.437 118.700 0.116 0.000 2.331 125 N HA -0.051 4.689 4.740 0.000 0.000 0.180 125 N C 1.693 177.251 175.510 0.080 0.000 1.019 125 N CA 1.090 54.191 53.050 0.084 0.000 0.881 125 N CB -0.487 38.023 38.487 0.040 0.000 0.972 125 N HN 0.298 nan 8.380 nan 0.000 0.435 126 C N -0.055 119.289 119.300 0.073 0.000 2.457 126 C HA 0.000 4.460 4.460 0.000 0.000 0.278 126 C C 2.346 177.433 174.990 0.162 0.000 1.309 126 C CA -0.036 59.025 59.018 0.073 0.000 1.735 126 C CB -1.185 26.551 27.740 -0.008 0.000 1.992 126 C HN 0.357 nan 8.230 nan 0.000 0.493 127 Y N 1.082 121.495 120.300 0.188 0.000 2.220 127 Y HA -0.034 4.517 4.550 0.000 0.000 0.291 127 Y C 2.404 178.411 175.900 0.177 0.000 1.129 127 Y CA 1.173 59.386 58.100 0.188 0.000 1.161 127 Y CB -0.682 37.847 38.460 0.114 0.000 0.997 127 Y HN 0.217 nan 8.280 nan 0.000 0.522 128 L N -1.217 120.174 121.223 0.280 0.000 2.046 128 L HA -0.185 4.155 4.340 0.000 0.000 0.208 128 L C 2.597 179.553 176.870 0.144 0.000 1.077 128 L CA 1.393 56.343 54.840 0.183 0.000 0.747 128 L CB -1.107 41.031 42.059 0.132 0.000 0.896 128 L HN 0.331 nan 8.230 nan 0.000 0.432 129 G N -0.926 107.935 108.800 0.101 0.000 2.404 129 G HA2 -0.272 3.688 3.960 0.000 0.000 0.215 129 G HA3 -0.272 3.688 3.960 0.000 0.000 0.215 129 G C 1.222 176.127 174.900 0.010 0.000 1.174 129 G CA 0.347 45.437 45.100 -0.017 0.000 0.780 129 G HN 0.354 nan 8.290 nan 0.000 0.537 130 W N 0.906 122.252 121.300 0.078 0.000 2.402 130 W HA 0.048 4.708 4.660 0.000 0.000 0.286 130 W C 3.083 179.685 176.519 0.138 0.000 1.221 130 W CA 0.977 58.395 57.345 0.122 0.000 1.257 130 W CB 0.074 29.603 29.460 0.115 0.000 1.120 130 W HN 0.256 nan 8.180 nan 0.000 0.551 131 Q N -0.150 119.863 119.800 0.356 0.000 2.084 131 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 131 Q C 2.123 178.233 176.000 0.183 0.000 0.978 131 Q CA 1.588 57.540 55.803 0.247 0.000 0.844 131 Q CB -0.355 28.499 28.738 0.194 0.000 0.898 131 Q HN 0.451 nan 8.270 nan 0.000 0.426 132 Q N -0.420 119.468 119.800 0.147 0.000 2.079 132 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 132 Q C 2.215 178.281 176.000 0.111 0.000 0.974 132 Q CA 1.421 57.283 55.803 0.099 0.000 0.840 132 Q CB 0.107 28.883 28.738 0.063 0.000 0.898 132 Q HN 0.209 nan 8.270 nan 0.000 0.430 133 S N 0.895 116.672 115.700 0.128 0.000 2.402 133 S HA -0.042 4.428 4.470 0.000 0.000 0.229 133 S C 1.908 176.721 174.600 0.355 0.000 1.021 133 S CA 0.752 59.082 58.200 0.217 0.000 0.974 133 S CB -0.087 63.175 63.200 0.103 0.000 0.800 133 S HN 0.258 nan 8.310 nan 0.000 0.484 134 L N 1.299 122.710 121.223 0.313 0.000 2.156 134 L HA -0.034 4.306 4.340 0.000 0.000 0.208 134 L C 2.551 179.464 176.870 0.071 0.000 1.095 134 L CA 1.029 55.984 54.840 0.193 0.000 0.770 134 L CB -0.360 41.835 42.059 0.227 0.000 0.914 134 L HN 0.260 nan 8.230 nan 0.000 0.439 135 K N 0.315 120.771 120.400 0.093 0.000 2.057 135 K HA -0.200 4.120 4.320 0.000 0.000 0.206 135 K C 2.031 178.651 176.600 0.034 0.000 1.050 135 K CA 1.388 57.705 56.287 0.050 0.000 0.935 135 K CB 0.061 32.595 32.500 0.057 0.000 0.715 135 K HN 0.392 nan 8.250 nan 0.000 0.439 136 Q N 0.472 120.317 119.800 0.075 0.000 2.119 136 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 136 Q C 2.125 178.146 176.000 0.035 0.000 0.972 136 Q CA 0.992 56.846 55.803 0.084 0.000 0.847 136 Q CB -0.112 28.715 28.738 0.149 0.000 0.903 136 Q HN 0.222 nan 8.270 nan 0.000 0.433 137 L N 0.943 122.124 121.223 -0.069 0.000 2.017 137 L HA -0.128 4.212 4.340 0.000 0.000 0.208 137 L C 2.201 178.889 176.870 -0.304 0.000 1.073 137 L CA 2.137 56.687 54.840 -0.482 0.000 0.745 137 L CB -0.858 40.616 42.059 -0.975 0.000 0.894 137 L HN 0.124 nan 8.230 nan 0.000 0.432 138 A N -0.300 122.414 122.820 -0.177 0.000 1.908 138 A HA -0.146 4.174 4.320 0.000 0.000 0.218 138 A C 2.460 179.996 177.584 -0.079 0.000 1.181 138 A CA 2.019 53.988 52.037 -0.113 0.000 0.627 138 A CB -1.291 17.670 19.000 -0.066 0.000 0.818 138 A HN 0.618 nan 8.150 nan 0.000 0.445 139 A N -0.794 121.994 122.820 -0.053 0.000 1.972 139 A HA 0.012 4.332 4.320 0.000 0.000 0.219 139 A C 2.122 179.685 177.584 -0.035 0.000 1.169 139 A CA 1.734 53.752 52.037 -0.031 0.000 0.635 139 A CB -0.480 18.514 19.000 -0.010 0.000 0.810 139 A HN 0.758 nan 8.150 nan 0.000 0.446 140 L N -0.607 120.584 121.223 -0.053 0.000 2.068 140 L HA 0.019 4.359 4.340 0.000 0.000 0.204 140 L C 2.164 178.998 176.870 -0.060 0.000 1.076 140 L CA 1.873 56.686 54.840 -0.045 0.000 0.753 140 L CB -0.319 41.717 42.059 -0.038 0.000 0.910 140 L HN 0.095 nan 8.230 nan 0.000 0.439 141 V N -0.572 119.282 119.914 -0.101 0.000 2.878 141 V HA -0.054 4.066 4.120 0.000 0.000 0.250 141 V C 2.354 178.416 176.094 -0.053 0.000 1.075 141 V CA 1.139 63.390 62.300 -0.082 0.000 1.096 141 V CB -0.436 31.314 31.823 -0.123 0.000 0.724 141 V HN 0.424 nan 8.190 nan 0.000 0.467 142 E N 0.287 120.455 120.200 -0.053 0.000 2.110 142 E HA -0.080 4.270 4.350 0.000 0.000 0.193 142 E C -1.235 175.351 176.600 -0.023 0.000 0.988 142 E CA 0.374 56.752 56.400 -0.035 0.000 0.804 142 E CB -0.958 28.721 29.700 -0.035 0.000 0.745 142 E HN 0.527 nan 8.360 nan 0.000 0.458 143 P HA -0.046 nan 4.420 nan 0.000 0.268 143 P C -0.410 176.884 177.300 -0.010 0.000 1.208 143 P CA 0.590 63.682 63.100 -0.014 0.000 0.777 143 P CB 0.407 32.099 31.700 -0.012 0.000 0.875 144 D N 0.000 120.396 120.400 -0.007 0.000 6.856 144 D HA 0.000 4.640 4.640 0.000 0.000 0.175 144 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 144 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 144 D HN 0.000 nan 8.370 nan 0.000 0.683