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 2afc_1_B DATA FIRST_RESID 2 DATA SEQUENCE EILYIKGDAT APIGSGVKVI THICNDIGGW GKGFVLALSK KWKXPEEAYR DATA SEQUENCE QWYKSQEEFT LGAVQFVNVE NKLYVANXIG QHGIYKDSKG LPPIRYDAVR DATA SEQUENCE QCLKEVALFT IAHKASVHXP RIGCGXAGGK WELXEQIIKE ELITKEIAVT DATA SEQUENCE VYDL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.598 176.600 -0.004 0.000 1.382 2 E CA 0.000 56.413 56.400 0.022 0.000 0.976 2 E CB 0.000 29.720 29.700 0.034 0.000 0.812 3 I N 3.108 123.673 120.570 -0.008 0.000 2.474 3 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 3 I C -0.806 175.202 176.117 -0.182 0.000 1.048 3 I CA -0.437 60.781 61.300 -0.137 0.000 1.383 3 I CB 0.458 38.321 38.000 -0.229 0.000 1.412 3 I HN 0.439 nan 8.210 nan 0.000 0.531 4 L N 9.531 130.617 121.223 -0.229 0.000 2.260 4 L HA 0.439 4.779 4.340 -0.000 0.000 0.289 4 L C -1.548 175.150 176.870 -0.288 0.000 1.057 4 L CA 0.165 54.905 54.840 -0.167 0.000 0.811 4 L CB 0.060 42.037 42.059 -0.136 0.000 1.184 4 L HN 0.515 nan 8.230 nan 0.000 0.429 5 Y N 6.841 127.087 120.300 -0.090 0.000 2.331 5 Y HA 0.617 5.167 4.550 -0.000 0.000 0.338 5 Y C 0.395 176.203 175.900 -0.152 0.000 0.992 5 Y CA -0.774 57.250 58.100 -0.127 0.000 1.121 5 Y CB 1.228 39.632 38.460 -0.093 0.000 1.184 5 Y HN 0.533 nan 8.280 nan 0.000 0.469 6 I N -0.094 120.422 120.570 -0.090 0.000 3.174 6 I HA 0.578 4.748 4.170 -0.000 0.000 0.313 6 I C -1.364 174.735 176.117 -0.031 0.000 1.155 6 I CA -1.668 59.578 61.300 -0.089 0.000 0.977 6 I CB 2.284 40.181 38.000 -0.172 0.000 1.248 6 I HN 0.338 nan 8.210 nan 0.000 0.453 7 K N 2.562 122.972 120.400 0.016 0.000 2.268 7 K HA 0.722 5.042 4.320 -0.000 0.000 0.276 7 K C 0.024 176.693 176.600 0.115 0.000 1.080 7 K CA -0.113 56.209 56.287 0.058 0.000 0.910 7 K CB 0.857 33.379 32.500 0.035 0.000 1.163 7 K HN 1.067 nan 8.250 nan 0.000 0.465 8 G N 1.230 110.155 108.800 0.208 0.000 2.427 8 G HA2 0.074 4.034 3.960 -0.000 0.000 0.306 8 G HA3 0.074 4.034 3.960 -0.000 0.000 0.306 8 G C -1.814 173.255 174.900 0.283 0.000 1.280 8 G CA -0.491 44.773 45.100 0.274 0.000 0.837 8 G HN 0.348 nan 8.290 nan 0.000 0.482 9 D N 0.170 120.673 120.400 0.172 0.000 2.381 9 D HA 0.558 5.198 4.640 -0.000 0.000 0.235 9 D C 1.236 177.380 176.300 -0.261 0.000 1.068 9 D CA 0.152 54.161 54.000 0.014 0.000 0.832 9 D CB 1.710 42.492 40.800 -0.030 0.000 1.101 9 D HN 0.540 nan 8.370 nan 0.000 0.515 10 A N 2.745 125.373 122.820 -0.321 0.000 2.076 10 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 10 A C 1.839 179.332 177.584 -0.153 0.000 1.160 10 A CA 1.972 53.650 52.037 -0.599 0.000 0.653 10 A CB -0.589 18.364 19.000 -0.079 0.000 0.801 10 A HN 0.651 nan 8.150 nan 0.000 0.455 11 T N -3.878 110.655 114.554 -0.035 0.000 3.160 11 T HA 0.423 4.773 4.350 -0.000 0.000 0.257 11 T C 0.663 175.378 174.700 0.025 0.000 1.147 11 T CA 0.838 62.955 62.100 0.029 0.000 1.064 11 T CB -0.087 68.667 68.868 -0.191 0.000 0.949 11 T HN 0.799 nan 8.240 nan 0.000 0.526 12 A N 2.725 125.501 122.820 -0.074 0.000 3.297 12 A HA 0.557 4.877 4.320 -0.000 0.000 0.304 12 A C -2.607 174.949 177.584 -0.045 0.000 0.963 12 A CA -1.506 50.513 52.037 -0.031 0.000 0.935 12 A CB 0.472 19.453 19.000 -0.031 0.000 1.093 12 A HN 0.353 nan 8.150 nan 0.000 0.480 13 P HA 0.200 nan 4.420 nan 0.000 0.266 13 P C 0.217 177.583 177.300 0.109 0.000 1.195 13 P CA 0.322 63.398 63.100 -0.040 0.000 0.768 13 P CB 0.677 32.177 31.700 -0.332 0.000 0.838 14 I N -1.470 119.302 120.570 0.335 0.000 2.970 14 I HA 0.751 4.921 4.170 -0.000 0.000 0.310 14 I C 0.730 176.974 176.117 0.211 0.000 1.010 14 I CA -0.333 61.112 61.300 0.242 0.000 1.228 14 I CB 0.431 38.581 38.000 0.249 0.000 1.433 14 I HN 0.699 nan 8.210 nan 0.000 0.573 15 G N 2.414 111.306 108.800 0.154 0.000 2.627 15 G HA2 0.030 3.990 3.960 -0.000 0.000 0.214 15 G HA3 0.030 3.990 3.960 -0.000 0.000 0.214 15 G C -0.492 174.469 174.900 0.102 0.000 1.331 15 G CA -0.200 44.986 45.100 0.143 0.000 0.891 15 G HN 1.451 nan 8.290 nan 0.000 0.539 16 S N -1.129 114.632 115.700 0.102 0.000 2.810 16 S HA 1.030 5.500 4.470 -0.000 0.000 0.315 16 S C 0.887 175.541 174.600 0.090 0.000 1.138 16 S CA 0.485 58.732 58.200 0.079 0.000 0.889 16 S CB 1.391 64.631 63.200 0.067 0.000 1.236 16 S HN 3.046 nan 8.310 nan 0.000 0.548 17 G N -0.564 108.283 108.800 0.078 0.000 2.855 17 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.352 17 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.352 17 G C -0.464 174.500 174.900 0.108 0.000 1.415 17 G CA -0.527 44.627 45.100 0.090 0.000 0.871 17 G HN 1.517 nan 8.290 nan 0.000 0.543 18 V N 1.172 121.168 119.914 0.136 0.000 2.673 18 V HA 0.374 4.494 4.120 -0.000 0.000 0.303 18 V C 0.860 177.071 176.094 0.194 0.000 1.046 18 V CA 0.912 63.324 62.300 0.187 0.000 1.126 18 V CB 0.920 32.893 31.823 0.250 0.000 0.934 18 V HN 0.777 nan 8.190 nan 0.000 0.487 19 K N 3.229 123.742 120.400 0.189 0.000 2.385 19 K HA 0.817 5.137 4.320 -0.000 0.000 0.248 19 K C -1.651 175.082 176.600 0.223 0.000 0.955 19 K CA -0.837 55.549 56.287 0.166 0.000 0.816 19 K CB 2.635 35.082 32.500 -0.088 0.000 1.250 19 K HN 0.339 nan 8.250 nan 0.000 0.434 20 V N 3.011 123.075 119.914 0.250 0.000 2.447 20 V HA 0.348 4.468 4.120 -0.000 0.000 0.292 20 V C -0.604 175.616 176.094 0.210 0.000 1.021 20 V CA -0.768 61.656 62.300 0.205 0.000 0.850 20 V CB 1.223 33.132 31.823 0.144 0.000 1.005 20 V HN 0.631 nan 8.190 nan 0.000 0.426 21 I N 4.720 125.389 120.570 0.165 0.000 2.352 21 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 21 I C 0.709 176.923 176.117 0.163 0.000 1.036 21 I CA 0.156 61.566 61.300 0.183 0.000 1.336 21 I CB 1.446 39.567 38.000 0.201 0.000 1.407 21 I HN 0.726 nan 8.210 nan 0.000 0.497 22 T N 3.220 117.849 114.554 0.125 0.000 2.823 22 T HA 0.605 4.955 4.350 -0.000 0.000 0.279 22 T C -0.554 174.183 174.700 0.063 0.000 0.998 22 T CA -0.659 61.492 62.100 0.085 0.000 0.994 22 T CB 1.423 70.312 68.868 0.035 0.000 0.960 22 T HN 0.730 nan 8.240 nan 0.000 0.448 23 H N 1.671 120.675 119.070 -0.109 0.000 3.008 23 H HA 0.527 5.083 4.556 -0.000 0.000 0.354 23 H C -1.625 173.637 175.328 -0.110 0.000 1.252 23 H CA -1.623 54.318 56.048 -0.179 0.000 1.117 23 H CB 1.026 30.666 29.762 -0.203 0.000 1.857 23 H HN 0.533 nan 8.280 nan 0.000 0.547 24 I N 1.874 122.289 120.570 -0.258 0.000 2.336 24 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 24 I C 0.286 176.220 176.117 -0.305 0.000 0.991 24 I CA -0.354 60.779 61.300 -0.279 0.000 1.227 24 I CB 0.796 38.706 38.000 -0.150 0.000 1.366 24 I HN 0.490 nan 8.210 nan 0.000 0.466 25 C N 5.398 124.520 119.300 -0.297 0.000 2.397 25 C HA 0.430 4.890 4.460 -0.000 0.000 0.343 25 C C 0.675 175.638 174.990 -0.045 0.000 1.188 25 C CA -0.704 58.186 59.018 -0.212 0.000 1.992 25 C CB 1.199 28.820 27.740 -0.198 0.000 2.358 25 C HN 0.891 nan 8.230 nan 0.000 0.518 26 N N 0.578 119.297 118.700 0.033 0.000 2.364 26 N HA 0.273 5.013 4.740 -0.000 0.000 0.264 26 N C -0.080 175.562 175.510 0.220 0.000 1.263 26 N CA -0.324 52.777 53.050 0.085 0.000 0.959 26 N CB 0.315 38.839 38.487 0.062 0.000 1.204 26 N HN 0.726 nan 8.380 nan 0.000 0.550 27 D N -1.584 118.931 120.400 0.192 0.000 2.463 27 D HA 0.055 4.695 4.640 -0.000 0.000 0.224 27 D C 0.367 176.891 176.300 0.373 0.000 1.174 27 D CA -0.171 54.024 54.000 0.324 0.000 0.829 27 D CB -0.488 40.445 40.800 0.222 0.000 0.993 27 D HN 0.649 nan 8.370 nan 0.000 0.497 28 I N -0.603 120.068 120.570 0.168 0.000 4.154 28 I HA 0.281 4.451 4.170 -0.000 0.000 0.334 28 I C 1.117 176.929 176.117 -0.508 0.000 1.371 28 I CA 0.443 61.737 61.300 -0.011 0.000 1.110 28 I CB 0.193 38.202 38.000 0.015 0.000 1.085 28 I HN 0.163 nan 8.210 nan 0.000 0.398 29 G N 0.944 109.396 108.800 -0.579 0.000 2.159 29 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.256 29 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.256 29 G C 0.609 175.484 174.900 -0.041 0.000 0.977 29 G CA -0.047 44.522 45.100 -0.885 0.000 0.652 29 G HN 0.683 nan 8.290 nan 0.000 0.531 30 G N -0.806 108.079 108.800 0.142 0.000 2.390 30 G HA2 0.437 4.397 3.960 -0.000 0.000 0.270 30 G HA3 0.437 4.397 3.960 -0.000 0.000 0.270 30 G C -0.249 174.847 174.900 0.326 0.000 1.211 30 G CA -0.145 45.071 45.100 0.193 0.000 0.842 30 G HN 0.692 nan 8.290 nan 0.000 0.519 31 W N 3.900 125.242 121.300 0.070 0.000 2.451 31 W HA 0.454 5.114 4.660 0.000 0.000 0.285 31 W C -0.268 176.263 176.519 0.019 0.000 1.024 31 W CA -0.729 56.627 57.345 0.019 0.000 1.421 31 W CB 1.190 30.685 29.460 0.058 0.000 1.319 31 W HN 0.726 nan 8.180 nan 0.000 0.366 32 G N 2.847 111.686 108.800 0.065 0.000 2.474 32 G HA2 0.124 4.084 3.960 -0.000 0.000 0.205 32 G HA3 0.124 4.084 3.960 -0.000 0.000 0.205 32 G C -0.304 174.575 174.900 -0.035 0.000 1.934 32 G CA -0.280 44.854 45.100 0.056 0.000 0.713 32 G HN 0.067 nan 8.290 nan 0.000 0.773 33 K N 0.195 120.566 120.400 -0.048 0.000 2.126 33 K HA 0.517 4.837 4.320 -0.000 0.000 0.257 33 K C 0.480 177.023 176.600 -0.095 0.000 1.007 33 K CA 0.623 56.875 56.287 -0.058 0.000 0.928 33 K CB 0.816 33.298 32.500 -0.029 0.000 1.013 33 K HN 0.999 nan 8.250 nan 0.000 0.473 34 G N 2.009 110.764 108.800 -0.074 0.000 2.428 34 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.202 34 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.202 34 G C 0.109 174.974 174.900 -0.057 0.000 1.247 34 G CA -0.070 45.001 45.100 -0.049 0.000 1.020 34 G HN 0.611 nan 8.290 nan 0.000 0.529 35 F N 1.436 121.286 119.950 -0.168 0.000 2.161 35 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 35 F C 2.977 178.602 175.800 -0.292 0.000 1.089 35 F CA 3.329 61.217 58.000 -0.187 0.000 1.282 35 F CB -0.273 38.635 39.000 -0.154 0.000 1.010 35 F HN 0.822 nan 8.300 nan 0.000 0.485 36 V N -1.296 118.408 119.914 -0.350 0.000 2.568 36 V HA -0.276 3.844 4.120 -0.000 0.000 0.253 36 V C 2.162 178.059 176.094 -0.328 0.000 1.072 36 V CA 1.940 63.809 62.300 -0.718 0.000 1.084 36 V CB -1.196 29.635 31.823 -1.653 0.000 0.676 36 V HN 0.459 nan 8.190 nan 0.000 0.469 37 L N 0.352 121.428 121.223 -0.245 0.000 2.109 37 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 37 L C 3.013 179.780 176.870 -0.171 0.000 1.086 37 L CA 1.379 56.153 54.840 -0.110 0.000 0.760 37 L CB -0.822 41.181 42.059 -0.094 0.000 0.910 37 L HN 0.418 nan 8.230 nan 0.000 0.437 38 A N 0.198 122.822 122.820 -0.327 0.000 1.972 38 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 38 A C 2.232 179.566 177.584 -0.416 0.000 1.169 38 A CA 1.268 53.056 52.037 -0.414 0.000 0.635 38 A CB -0.512 18.117 19.000 -0.618 0.000 0.810 38 A HN 0.329 nan 8.150 nan 0.000 0.446 39 L N -0.805 120.184 121.223 -0.390 0.000 1.988 39 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 39 L C 2.790 179.684 176.870 0.040 0.000 1.071 39 L CA 1.578 56.354 54.840 -0.107 0.000 0.744 39 L CB -0.647 41.443 42.059 0.053 0.000 0.893 39 L HN 0.286 nan 8.230 nan 0.000 0.433 40 S N -0.514 115.277 115.700 0.152 0.000 2.440 40 S HA -0.216 4.254 4.470 -0.000 0.000 0.238 40 S C 1.891 176.484 174.600 -0.011 0.000 1.010 40 S CA 1.206 59.494 58.200 0.147 0.000 0.972 40 S CB -0.227 63.129 63.200 0.259 0.000 0.774 40 S HN 0.289 nan 8.310 nan 0.000 0.501 41 K N 1.084 121.421 120.400 -0.106 0.000 2.148 41 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 41 K C 1.799 178.243 176.600 -0.259 0.000 1.050 41 K CA 1.136 57.325 56.287 -0.164 0.000 0.942 41 K CB 0.052 32.436 32.500 -0.193 0.000 0.724 41 K HN 0.225 nan 8.250 nan 0.000 0.446 42 K N -1.375 118.763 120.400 -0.436 0.000 2.287 42 K HA 0.062 4.381 4.320 -0.000 0.000 0.199 42 K C -0.026 176.143 176.600 -0.719 0.000 1.061 42 K CA 0.288 56.110 56.287 -0.774 0.000 0.976 42 K CB 0.494 32.104 32.500 -1.484 0.000 0.898 42 K HN 0.062 nan 8.250 nan 0.000 0.492 43 W N 2.874 124.157 121.300 -0.028 0.000 2.883 43 W HA 0.294 4.954 4.660 -0.000 0.000 0.335 43 W C -0.376 176.137 176.519 -0.009 0.000 1.083 43 W CA -1.221 56.113 57.345 -0.018 0.000 1.233 43 W CB 0.970 30.422 29.460 -0.014 0.000 1.412 43 W HN -0.091 nan 8.180 nan 0.000 0.490 47 E N 1.093 120.945 120.200 -0.581 0.000 2.058 47 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 47 E C 1.750 178.037 176.600 -0.521 0.000 0.997 47 E CA 1.731 57.310 56.400 -1.369 0.000 0.801 47 E CB 0.064 28.942 29.700 -1.371 0.000 0.746 47 E HN 0.444 nan 8.360 nan 0.000 0.450 48 E N -0.227 119.818 120.200 -0.259 0.000 2.070 48 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 48 E C 1.951 178.536 176.600 -0.024 0.000 1.004 48 E CA 1.200 57.536 56.400 -0.107 0.000 0.805 48 E CB -0.190 29.477 29.700 -0.055 0.000 0.744 48 E HN 0.412 nan 8.360 nan 0.000 0.451 49 A N 0.329 123.155 122.820 0.010 0.000 1.858 49 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 49 A C 2.055 179.776 177.584 0.228 0.000 1.190 49 A CA 1.687 53.781 52.037 0.095 0.000 0.617 49 A CB -1.073 17.981 19.000 0.089 0.000 0.827 49 A HN 0.562 nan 8.150 nan 0.000 0.443 50 Y N 0.756 121.130 120.300 0.124 0.000 2.114 50 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 50 Y C 2.506 178.570 175.900 0.274 0.000 1.165 50 Y CA 2.344 60.636 58.100 0.320 0.000 1.148 50 Y CB -0.366 38.233 38.460 0.233 0.000 0.972 50 Y HN 0.270 nan 8.280 nan 0.000 0.504 51 R N -0.178 120.351 120.500 0.049 0.000 2.081 51 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 51 R C 2.404 178.703 176.300 -0.002 0.000 1.131 51 R CA 1.858 57.925 56.100 -0.055 0.000 0.960 51 R CB -0.416 29.871 30.300 -0.022 0.000 0.856 51 R HN 0.522 nan 8.270 nan 0.000 0.436 52 Q N -0.787 119.049 119.800 0.060 0.000 2.119 52 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 52 Q C 1.742 177.829 176.000 0.144 0.000 0.972 52 Q CA 1.188 57.036 55.803 0.076 0.000 0.847 52 Q CB -0.126 28.659 28.738 0.078 0.000 0.903 52 Q HN 0.404 nan 8.270 nan 0.000 0.433 53 W N 0.192 121.488 121.300 -0.008 0.000 2.381 53 W HA -0.220 4.440 4.660 -0.000 0.000 0.301 53 W C 1.878 178.342 176.519 -0.092 0.000 1.205 53 W CA 1.109 58.487 57.345 0.056 0.000 1.285 53 W CB -0.783 28.802 29.460 0.209 0.000 1.133 53 W HN 0.164 nan 8.180 nan 0.000 0.521 54 Y N 1.590 121.599 120.300 -0.486 0.000 2.145 54 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 54 Y C 2.341 177.863 175.900 -0.631 0.000 1.145 54 Y CA 2.897 60.281 58.100 -1.194 0.000 1.148 54 Y CB -0.555 37.226 38.460 -1.132 0.000 0.981 54 Y HN -0.103 nan 8.280 nan 0.000 0.507 55 K N -0.334 119.856 120.400 -0.349 0.000 2.155 55 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 55 K C 2.348 178.817 176.600 -0.218 0.000 1.052 55 K CA 1.322 57.441 56.287 -0.280 0.000 0.948 55 K CB -0.237 32.206 32.500 -0.095 0.000 0.728 55 K HN 0.443 nan 8.250 nan 0.000 0.448 56 S N 0.581 116.211 115.700 -0.117 0.000 2.406 56 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 56 S C 0.861 175.432 174.600 -0.048 0.000 1.020 56 S CA 0.644 58.830 58.200 -0.023 0.000 0.965 56 S CB -0.152 63.111 63.200 0.104 0.000 0.798 56 S HN 0.322 nan 8.310 nan 0.000 0.488 57 Q N -0.290 119.430 119.800 -0.133 0.000 2.494 57 Q HA -0.176 4.164 4.340 -0.000 0.000 0.266 57 Q C -1.047 174.991 176.000 0.063 0.000 1.053 57 Q CA 0.923 56.655 55.803 -0.118 0.000 1.029 57 Q CB -1.825 26.815 28.738 -0.163 0.000 1.423 57 Q HN 0.697 nan 8.270 nan 0.000 0.516 58 E N 0.901 121.223 120.200 0.204 0.000 1.963 58 E HA 0.201 4.551 4.350 -0.000 0.000 0.274 58 E C -0.299 176.551 176.600 0.417 0.000 1.061 58 E CA -0.113 56.441 56.400 0.257 0.000 0.847 58 E CB 0.424 30.269 29.700 0.240 0.000 1.083 58 E HN 0.140 nan 8.360 nan 0.000 0.402 59 E N 1.320 121.689 120.200 0.283 0.000 2.360 59 E HA -0.270 4.080 4.350 -0.000 0.000 0.238 59 E C -0.902 175.934 176.600 0.393 0.000 1.186 59 E CA 0.175 56.753 56.400 0.296 0.000 0.719 59 E CB -1.069 28.796 29.700 0.275 0.000 1.236 59 E HN 0.422 nan 8.360 nan 0.000 0.386 60 F N 1.104 121.050 119.950 -0.007 0.000 2.377 60 F HA 0.305 4.832 4.527 0.000 0.000 0.360 60 F C 0.024 175.667 175.800 -0.261 0.000 1.147 60 F CA 0.361 58.053 58.000 -0.514 0.000 1.170 60 F CB 0.620 39.151 39.000 -0.782 0.000 1.339 60 F HN -0.153 nan 8.300 nan 0.000 0.552 61 T N 5.190 119.487 114.554 -0.428 0.000 2.853 61 T HA 0.365 4.715 4.350 -0.000 0.000 0.311 61 T C -0.597 173.957 174.700 -0.244 0.000 1.307 61 T CA -0.921 61.045 62.100 -0.223 0.000 1.019 61 T CB 1.451 70.290 68.868 -0.047 0.000 1.264 61 T HN 0.331 nan 8.240 nan 0.000 0.497 62 L N 1.911 123.046 121.223 -0.147 0.000 2.525 62 L HA 0.346 4.686 4.340 -0.000 0.000 0.278 62 L C 1.625 178.455 176.870 -0.067 0.000 1.218 62 L CA 1.435 56.210 54.840 -0.109 0.000 0.878 62 L CB -0.117 41.902 42.059 -0.067 0.000 1.127 62 L HN 1.195 nan 8.230 nan 0.000 0.492 63 G N 1.678 110.447 108.800 -0.052 0.000 2.279 63 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.223 63 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.223 63 G C 0.363 175.276 174.900 0.022 0.000 1.015 63 G CA -0.057 45.036 45.100 -0.012 0.000 0.621 63 G HN 0.970 nan 8.290 nan 0.000 0.506 64 A N -0.349 122.495 122.820 0.040 0.000 2.313 64 A HA 0.789 5.109 4.320 -0.000 0.000 0.261 64 A C 0.123 177.817 177.584 0.183 0.000 1.090 64 A CA 0.620 52.751 52.037 0.156 0.000 0.807 64 A CB 1.272 20.448 19.000 0.294 0.000 1.055 64 A HN 1.306 nan 8.150 nan 0.000 0.492 65 V N 0.645 120.640 119.914 0.134 0.000 2.971 65 V HA 0.472 4.591 4.120 -0.000 0.000 0.309 65 V C -0.517 175.378 176.094 -0.333 0.000 1.130 65 V CA -0.586 61.655 62.300 -0.098 0.000 0.964 65 V CB 1.914 33.556 31.823 -0.301 0.000 1.029 65 V HN 0.993 nan 8.190 nan 0.000 0.427 66 Q N 2.625 122.126 119.800 -0.497 0.000 2.325 66 Q HA 0.586 4.926 4.340 -0.000 0.000 0.270 66 Q C -2.121 173.596 176.000 -0.471 0.000 1.020 66 Q CA -0.503 54.984 55.803 -0.526 0.000 0.785 66 Q CB 1.598 29.957 28.738 -0.631 0.000 1.259 66 Q HN 0.614 nan 8.270 nan 0.000 0.452 67 F N 2.983 122.820 119.950 -0.189 0.000 2.385 67 F HA 0.377 4.904 4.527 -0.000 0.000 0.360 67 F C -0.237 175.548 175.800 -0.025 0.000 1.122 67 F CA -0.739 57.144 58.000 -0.196 0.000 1.090 67 F CB 1.539 40.225 39.000 -0.524 0.000 1.150 67 F HN 0.199 nan 8.300 nan 0.000 0.472 68 V N 3.468 123.461 119.914 0.131 0.000 2.328 68 V HA 0.192 4.312 4.120 -0.000 0.000 0.278 68 V C 0.079 176.160 176.094 -0.022 0.000 1.021 68 V CA -1.090 61.249 62.300 0.065 0.000 0.838 68 V CB 1.220 33.053 31.823 0.016 0.000 0.999 68 V HN 0.773 nan 8.190 nan 0.000 0.447 69 N N 3.586 122.229 118.700 -0.096 0.000 2.402 69 N HA 0.122 4.862 4.740 -0.000 0.000 0.259 69 N C 0.956 176.219 175.510 -0.413 0.000 1.167 69 N CA -0.235 52.529 53.050 -0.478 0.000 0.949 69 N CB 1.341 39.555 38.487 -0.455 0.000 1.212 69 N HN 0.674 nan 8.380 nan 0.000 0.493 70 V N -0.015 119.561 119.914 -0.562 0.000 3.307 70 V HA 0.327 4.447 4.120 -0.000 0.000 0.253 70 V C 0.403 176.170 176.094 -0.546 0.000 1.149 70 V CA 0.726 62.600 62.300 -0.711 0.000 1.112 70 V CB -0.013 30.915 31.823 -1.493 0.000 0.777 70 V HN 0.481 nan 8.190 nan 0.000 0.464 71 E N 0.468 120.413 120.200 -0.424 0.000 2.456 71 E HA 0.335 4.684 4.350 -0.000 0.000 0.278 71 E C -1.357 175.124 176.600 -0.199 0.000 1.034 71 E CA -0.906 55.376 56.400 -0.197 0.000 0.846 71 E CB 1.144 30.799 29.700 -0.076 0.000 1.460 71 E HN 0.248 nan 8.360 nan 0.000 0.463 72 N N 0.979 119.619 118.700 -0.101 0.000 2.492 72 N HA -0.028 4.712 4.740 -0.000 0.000 0.262 72 N C -0.443 175.023 175.510 -0.074 0.000 1.202 72 N CA 0.518 53.518 53.050 -0.083 0.000 0.926 72 N CB 0.160 38.630 38.487 -0.028 0.000 1.078 72 N HN 0.465 nan 8.380 nan 0.000 0.454 73 K N -0.184 120.181 120.400 -0.058 0.000 3.016 73 K HA -0.231 4.089 4.320 -0.000 0.000 0.262 73 K C -1.078 175.543 176.600 0.035 0.000 1.043 73 K CA 0.442 56.757 56.287 0.047 0.000 0.761 73 K CB -1.518 31.026 32.500 0.072 0.000 1.230 73 K HN 0.417 nan 8.250 nan 0.000 0.485 74 L N 0.283 121.411 121.223 -0.159 0.000 2.505 74 L HA 0.491 4.831 4.340 -0.000 0.000 0.266 74 L C -1.319 175.335 176.870 -0.361 0.000 0.954 74 L CA -0.648 54.112 54.840 -0.132 0.000 0.852 74 L CB 1.229 43.197 42.059 -0.152 0.000 1.282 74 L HN 0.068 nan 8.230 nan 0.000 0.403 75 Y N 3.173 123.405 120.300 -0.113 0.000 2.633 75 Y HA 0.826 5.376 4.550 -0.000 0.000 0.339 75 Y C -0.454 175.364 175.900 -0.137 0.000 1.045 75 Y CA -1.105 56.915 58.100 -0.134 0.000 1.098 75 Y CB 2.205 40.609 38.460 -0.094 0.000 1.296 75 Y HN 0.286 nan 8.280 nan 0.000 0.494 76 V N 1.229 121.173 119.914 0.050 0.000 2.588 76 V HA 0.766 4.886 4.120 -0.000 0.000 0.304 76 V C -0.766 175.347 176.094 0.032 0.000 1.042 76 V CA -1.038 61.297 62.300 0.057 0.000 0.877 76 V CB 1.594 33.448 31.823 0.052 0.000 0.996 76 V HN 0.850 nan 8.190 nan 0.000 0.425 77 A N 4.390 127.210 122.820 0.001 0.000 2.256 77 A HA 0.701 5.021 4.320 -0.000 0.000 0.317 77 A C -0.041 177.476 177.584 -0.111 0.000 1.318 77 A CA -0.543 51.322 52.037 -0.286 0.000 0.894 77 A CB 0.045 18.800 19.000 -0.409 0.000 1.165 77 A HN 0.769 nan 8.150 nan 0.000 0.525 81 G N 4.447 113.189 108.800 -0.097 0.000 4.803 81 G HA2 0.357 4.317 3.960 -0.000 0.000 0.266 81 G HA3 0.357 4.317 3.960 -0.000 0.000 0.266 81 G C -0.521 174.319 174.900 -0.099 0.000 1.111 81 G CA 0.015 45.059 45.100 -0.093 0.000 0.874 81 G HN 0.443 nan 8.290 nan 0.000 0.555 82 Q N 0.575 120.337 119.800 -0.064 0.000 2.263 82 Q HA 0.158 4.498 4.340 -0.000 0.000 0.262 82 Q C -1.602 174.410 176.000 0.020 0.000 0.984 82 Q CA -0.699 55.074 55.803 -0.051 0.000 0.813 82 Q CB 1.802 30.499 28.738 -0.068 0.000 1.299 82 Q HN 0.489 nan 8.270 nan 0.000 0.428 83 H N 3.381 122.397 119.070 -0.090 0.000 2.820 83 H HA 0.444 4.999 4.556 -0.000 0.000 0.278 83 H C 0.288 175.561 175.328 -0.093 0.000 1.142 83 H CA 1.186 57.192 56.048 -0.070 0.000 1.346 83 H CB 0.430 30.142 29.762 -0.083 0.000 1.438 83 H HN 0.966 nan 8.280 nan 0.000 0.473 84 G N 3.893 112.515 108.800 -0.296 0.000 2.681 84 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 84 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 84 G C 0.237 175.074 174.900 -0.105 0.000 1.353 84 G CA 0.029 44.974 45.100 -0.259 0.000 0.872 84 G HN 0.639 nan 8.290 nan 0.000 0.557 85 I N 0.565 121.145 120.570 0.017 0.000 4.338 85 I HA 0.300 4.470 4.170 -0.000 0.000 0.329 85 I C 0.370 176.551 176.117 0.108 0.000 1.378 85 I CA -0.058 61.274 61.300 0.053 0.000 1.170 85 I CB 0.219 38.267 38.000 0.081 0.000 1.206 85 I HN 0.603 nan 8.210 nan 0.000 0.432 86 Y N -0.565 119.699 120.300 -0.062 0.000 2.665 86 Y HA 0.683 5.233 4.550 -0.000 0.000 0.336 86 Y C -0.416 175.465 175.900 -0.032 0.000 1.085 86 Y CA -2.395 55.681 58.100 -0.040 0.000 1.096 86 Y CB 0.467 38.906 38.460 -0.035 0.000 1.301 86 Y HN -0.209 nan 8.280 nan 0.000 0.493 87 K N 2.699 123.068 120.400 -0.051 0.000 2.310 87 K HA 0.166 4.486 4.320 -0.000 0.000 0.290 87 K C -0.631 175.902 176.600 -0.111 0.000 1.077 87 K CA -0.274 55.955 56.287 -0.098 0.000 0.922 87 K CB -0.174 32.340 32.500 0.023 0.000 1.057 87 K HN 0.760 nan 8.250 nan 0.000 0.479 88 D N 2.401 122.645 120.400 -0.261 0.000 2.369 88 D HA -0.090 4.550 4.640 -0.000 0.000 0.241 88 D C 0.611 176.945 176.300 0.056 0.000 1.271 88 D CA 0.180 54.120 54.000 -0.101 0.000 0.942 88 D CB 0.703 41.450 40.800 -0.089 0.000 1.129 88 D HN 0.450 nan 8.370 nan 0.000 0.476 89 S N -0.187 115.577 115.700 0.106 0.000 2.440 89 S HA -0.206 4.264 4.470 -0.000 0.000 0.238 89 S C 1.263 175.895 174.600 0.053 0.000 1.010 89 S CA 0.756 59.007 58.200 0.085 0.000 0.972 89 S CB -0.482 62.770 63.200 0.087 0.000 0.774 89 S HN 0.574 nan 8.310 nan 0.000 0.501 90 K N 0.978 121.402 120.400 0.040 0.000 2.487 90 K HA 0.253 4.573 4.320 -0.000 0.000 0.192 90 K C 1.056 177.670 176.600 0.023 0.000 1.027 90 K CA 0.329 56.633 56.287 0.028 0.000 1.054 90 K CB -0.258 32.255 32.500 0.022 0.000 0.824 90 K HN 0.542 nan 8.250 nan 0.000 0.510 91 G N 1.775 110.589 108.800 0.024 0.000 2.182 91 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 91 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 91 G C -0.264 174.643 174.900 0.012 0.000 1.042 91 G CA -0.241 44.872 45.100 0.021 0.000 0.775 91 G HN 0.174 nan 8.290 nan 0.000 0.501 92 L N 1.333 122.555 121.223 -0.002 0.000 2.322 92 L HA 0.521 4.861 4.340 -0.000 0.000 0.281 92 L C -1.543 175.301 176.870 -0.042 0.000 1.014 92 L CA -2.471 52.364 54.840 -0.009 0.000 0.815 92 L CB 2.157 44.214 42.059 -0.003 0.000 1.247 92 L HN -0.054 nan 8.230 nan 0.000 0.421 93 P HA 0.175 nan 4.420 nan 0.000 0.274 93 P C -2.382 174.859 177.300 -0.098 0.000 1.260 93 P CA -1.342 61.721 63.100 -0.062 0.000 0.793 93 P CB 0.278 31.958 31.700 -0.032 0.000 1.048 94 P HA -0.107 nan 4.420 nan 0.000 0.214 94 P C 0.964 178.198 177.300 -0.111 0.000 1.163 94 P CA 0.797 63.820 63.100 -0.129 0.000 0.889 94 P CB -0.318 31.307 31.700 -0.125 0.000 0.790 95 I N 0.231 120.706 120.570 -0.158 0.000 3.087 95 I HA -0.160 4.010 4.170 -0.000 0.000 0.318 95 I C 0.380 176.313 176.117 -0.307 0.000 1.209 95 I CA 1.040 62.181 61.300 -0.264 0.000 1.460 95 I CB 0.084 37.847 38.000 -0.394 0.000 1.306 95 I HN -0.068 nan 8.210 nan 0.000 0.560 96 R N 7.073 127.394 120.500 -0.298 0.000 2.467 96 R HA 0.154 4.494 4.340 -0.000 0.000 0.299 96 R C 0.078 176.255 176.300 -0.205 0.000 1.120 96 R CA -0.453 55.524 56.100 -0.206 0.000 0.940 96 R CB 0.568 30.809 30.300 -0.097 0.000 1.161 96 R HN 0.677 nan 8.270 nan 0.000 0.506 97 Y N 0.702 120.983 120.300 -0.033 0.000 2.165 97 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 97 Y C 1.745 177.622 175.900 -0.039 0.000 1.155 97 Y CA 1.535 59.611 58.100 -0.040 0.000 1.164 97 Y CB 0.126 38.560 38.460 -0.043 0.000 0.978 97 Y HN 0.415 nan 8.280 nan 0.000 0.513 98 D N -0.233 120.235 120.400 0.112 0.000 2.123 98 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 98 D C 2.283 178.595 176.300 0.018 0.000 0.992 98 D CA 1.506 55.537 54.000 0.051 0.000 0.833 98 D CB -0.544 40.273 40.800 0.029 0.000 0.954 98 D HN 0.366 nan 8.370 nan 0.000 0.455 99 A N 0.734 123.550 122.820 -0.007 0.000 1.933 99 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 99 A C 2.562 180.133 177.584 -0.022 0.000 1.175 99 A CA 1.111 53.133 52.037 -0.024 0.000 0.628 99 A CB -0.684 18.287 19.000 -0.048 0.000 0.814 99 A HN 0.147 nan 8.150 nan 0.000 0.444 100 V N -0.030 119.869 119.914 -0.025 0.000 2.343 100 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 100 V C 2.605 178.701 176.094 0.003 0.000 1.051 100 V CA 2.251 64.538 62.300 -0.022 0.000 1.036 100 V CB -0.855 30.956 31.823 -0.021 0.000 0.654 100 V HN 0.528 nan 8.190 nan 0.000 0.451 101 R N -0.197 120.315 120.500 0.021 0.000 2.091 101 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 101 R C 2.447 178.757 176.300 0.018 0.000 1.136 101 R CA 1.759 57.871 56.100 0.019 0.000 0.959 101 R CB -0.336 29.978 30.300 0.022 0.000 0.856 101 R HN 0.640 nan 8.270 nan 0.000 0.437 102 Q N -0.305 119.504 119.800 0.017 0.000 2.079 102 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 102 Q C 2.411 178.430 176.000 0.032 0.000 0.974 102 Q CA 1.427 57.244 55.803 0.024 0.000 0.840 102 Q CB -0.188 28.562 28.738 0.020 0.000 0.898 102 Q HN 0.403 nan 8.270 nan 0.000 0.430 103 C N 0.948 120.258 119.300 0.015 0.000 2.413 103 C HA -0.135 4.325 4.460 -0.000 0.000 0.276 103 C C 2.569 177.580 174.990 0.035 0.000 1.236 103 C CA 0.641 59.666 59.018 0.011 0.000 1.735 103 C CB -1.066 26.656 27.740 -0.031 0.000 2.031 103 C HN 0.473 nan 8.230 nan 0.000 0.474 104 L N 0.379 121.619 121.223 0.027 0.000 2.275 104 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 104 L C 2.501 179.411 176.870 0.066 0.000 1.119 104 L CA 1.166 56.032 54.840 0.043 0.000 0.790 104 L CB -0.599 41.473 42.059 0.021 0.000 0.919 104 L HN 0.325 nan 8.230 nan 0.000 0.443 105 K N 0.117 120.552 120.400 0.059 0.000 2.097 105 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 105 K C 2.142 178.800 176.600 0.096 0.000 1.050 105 K CA 0.999 57.323 56.287 0.062 0.000 0.938 105 K CB 0.108 32.637 32.500 0.048 0.000 0.718 105 K HN 0.164 nan 8.250 nan 0.000 0.442 106 E N -0.139 120.139 120.200 0.129 0.000 2.072 106 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 106 E C 2.020 178.806 176.600 0.310 0.000 0.982 106 E CA 1.065 57.592 56.400 0.211 0.000 0.803 106 E CB -0.103 29.743 29.700 0.244 0.000 0.755 106 E HN 0.083 nan 8.360 nan 0.000 0.453 107 V N 1.934 122.027 119.914 0.298 0.000 2.332 107 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 107 V C 2.529 178.757 176.094 0.223 0.000 1.055 107 V CA 1.809 64.308 62.300 0.333 0.000 1.038 107 V CB -1.030 30.913 31.823 0.200 0.000 0.651 107 V HN 0.226 nan 8.190 nan 0.000 0.450 108 A N 0.317 123.224 122.820 0.146 0.000 1.869 108 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 108 A C 2.222 179.860 177.584 0.090 0.000 1.203 108 A CA 2.386 54.483 52.037 0.099 0.000 0.638 108 A CB -0.787 18.253 19.000 0.066 0.000 0.831 108 A HN 0.512 nan 8.150 nan 0.000 0.450 109 L N -2.391 118.883 121.223 0.085 0.000 2.079 109 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 109 L C 2.514 179.396 176.870 0.020 0.000 1.081 109 L CA 1.685 56.550 54.840 0.043 0.000 0.752 109 L CB -0.539 41.546 42.059 0.042 0.000 0.896 109 L HN 0.513 nan 8.230 nan 0.000 0.433 110 F N 1.120 120.992 119.950 -0.131 0.000 2.128 110 F HA -0.201 4.326 4.527 -0.000 0.000 0.295 110 F C 2.805 178.537 175.800 -0.113 0.000 1.100 110 F CA 1.806 59.647 58.000 -0.266 0.000 1.260 110 F CB -0.466 38.052 39.000 -0.804 0.000 1.009 110 F HN 0.133 nan 8.300 nan 0.000 0.476 111 T N -0.865 113.837 114.554 0.247 0.000 2.746 111 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 111 T C 2.113 176.856 174.700 0.073 0.000 1.039 111 T CA 1.936 64.149 62.100 0.189 0.000 1.142 111 T CB -1.111 67.856 68.868 0.165 0.000 0.866 111 T HN 0.382 nan 8.240 nan 0.000 0.444 112 I N 1.939 122.526 120.570 0.029 0.000 2.252 112 I HA -0.032 4.137 4.170 -0.000 0.000 0.245 112 I C 3.225 179.296 176.117 -0.078 0.000 1.102 112 I CA 1.064 62.356 61.300 -0.014 0.000 1.385 112 I CB -0.614 37.377 38.000 -0.016 0.000 1.064 112 I HN 0.336 nan 8.210 nan 0.000 0.414 113 A N 0.170 122.906 122.820 -0.140 0.000 1.933 113 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 113 A C 1.759 179.088 177.584 -0.425 0.000 1.175 113 A CA 1.762 53.624 52.037 -0.291 0.000 0.628 113 A CB -0.853 17.914 19.000 -0.389 0.000 0.814 113 A HN 0.503 nan 8.150 nan 0.000 0.444 114 H N -1.332 117.526 119.070 -0.353 0.000 2.549 114 H HA 0.280 4.836 4.556 -0.000 0.000 0.279 114 H C -0.125 175.142 175.328 -0.103 0.000 1.018 114 H CA 0.202 56.086 56.048 -0.275 0.000 1.175 114 H CB 0.152 29.670 29.762 -0.406 0.000 1.485 114 H HN 0.489 nan 8.280 nan 0.000 0.543 115 K N -0.540 119.864 120.400 0.007 0.000 3.035 115 K HA -0.202 4.118 4.320 -0.000 0.000 0.262 115 K C -0.021 176.630 176.600 0.084 0.000 1.024 115 K CA 0.473 56.779 56.287 0.031 0.000 0.748 115 K CB -1.540 30.968 32.500 0.013 0.000 1.247 115 K HN 0.417 nan 8.250 nan 0.000 0.482 116 A N -0.019 122.872 122.820 0.119 0.000 2.263 116 A HA 0.786 5.106 4.320 -0.000 0.000 0.318 116 A C 0.052 177.736 177.584 0.165 0.000 1.111 116 A CA -0.076 52.060 52.037 0.164 0.000 0.901 116 A CB 1.672 20.797 19.000 0.210 0.000 1.280 116 A HN 0.158 nan 8.150 nan 0.000 0.503 117 S N -1.780 114.054 115.700 0.224 0.000 2.638 117 S HA 0.651 5.121 4.470 -0.000 0.000 0.302 117 S C -1.175 173.595 174.600 0.283 0.000 1.096 117 S CA -0.462 57.874 58.200 0.228 0.000 0.953 117 S CB 1.401 64.790 63.200 0.315 0.000 1.107 117 S HN 0.810 nan 8.310 nan 0.000 0.503 118 V N 3.557 123.539 119.914 0.113 0.000 2.459 118 V HA 0.570 4.690 4.120 -0.000 0.000 0.295 118 V C -0.893 175.156 176.094 -0.076 0.000 1.029 118 V CA -0.436 61.941 62.300 0.127 0.000 0.874 118 V CB 1.136 32.999 31.823 0.067 0.000 0.985 118 V HN 0.980 nan 8.190 nan 0.000 0.438 122 R N 1.129 121.581 120.500 -0.080 0.000 3.688 122 R HA 0.294 4.634 4.340 -0.000 0.000 0.194 122 R C 0.830 177.212 176.300 0.137 0.000 1.677 122 R CA -0.256 55.788 56.100 -0.094 0.000 1.351 122 R CB -1.172 28.959 30.300 -0.281 0.000 1.338 122 R HN 0.353 nan 8.270 nan 0.000 0.731 123 I N -1.709 118.980 120.570 0.199 0.000 2.826 123 I HA 0.056 4.226 4.170 -0.000 0.000 0.295 123 I C 1.106 177.323 176.117 0.167 0.000 1.213 123 I CA 0.885 62.253 61.300 0.114 0.000 1.436 123 I CB 0.486 38.520 38.000 0.056 0.000 1.348 123 I HN 0.656 nan 8.210 nan 0.000 0.570 124 G N 3.547 112.386 108.800 0.066 0.000 2.195 124 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.246 124 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.246 124 G C 0.197 175.147 174.900 0.082 0.000 0.984 124 G CA 0.025 45.151 45.100 0.045 0.000 0.633 124 G HN 0.862 nan 8.290 nan 0.000 0.525 125 C N 1.316 120.683 119.300 0.112 0.000 2.330 125 C HA 0.831 5.291 4.460 -0.000 0.000 0.344 125 C C 1.119 176.137 174.990 0.047 0.000 1.273 125 C CA 0.933 60.011 59.018 0.100 0.000 1.879 125 C CB 0.171 27.981 27.740 0.116 0.000 2.376 125 C HN 2.112 nan 8.230 nan 0.000 0.534 129 G N -0.354 108.437 108.800 -0.014 0.000 2.132 129 G HA2 0.241 4.201 3.960 -0.000 0.000 0.234 129 G HA3 0.241 4.201 3.960 -0.000 0.000 0.234 129 G C 0.888 175.812 174.900 0.039 0.000 0.989 129 G CA 0.588 45.693 45.100 0.008 0.000 0.676 129 G HN 1.874 nan 8.290 nan 0.000 0.522 130 G N -0.323 108.505 108.800 0.046 0.000 2.389 130 G HA2 0.588 4.548 3.960 -0.000 0.000 0.317 130 G HA3 0.588 4.548 3.960 -0.000 0.000 0.317 130 G C -0.155 174.871 174.900 0.210 0.000 1.137 130 G CA -0.637 44.551 45.100 0.146 0.000 0.870 130 G HN 0.320 nan 8.290 nan 0.000 0.496 131 K N 1.181 121.736 120.400 0.259 0.000 2.183 131 K HA 0.089 4.409 4.320 -0.000 0.000 0.274 131 K C 0.401 177.127 176.600 0.211 0.000 1.009 131 K CA -0.894 55.510 56.287 0.195 0.000 0.888 131 K CB 1.873 34.443 32.500 0.116 0.000 1.078 131 K HN 0.733 nan 8.250 nan 0.000 0.459 132 W N 3.348 124.689 121.300 0.067 0.000 2.392 132 W HA -0.176 4.484 4.660 -0.000 0.000 0.279 132 W C 0.333 176.881 176.519 0.048 0.000 1.225 132 W CA 1.598 58.983 57.345 0.067 0.000 1.233 132 W CB 0.407 29.902 29.460 0.059 0.000 1.122 132 W HN 0.729 nan 8.180 nan 0.000 0.561 133 E N 0.406 120.635 120.200 0.048 0.000 2.338 133 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 133 E C 0.779 177.282 176.600 -0.162 0.000 1.007 133 E CA 0.479 56.850 56.400 -0.048 0.000 0.849 133 E CB -0.321 29.384 29.700 0.008 0.000 0.774 133 E HN 0.036 nan 8.360 nan 0.000 0.506 137 Q N 0.646 120.292 119.800 -0.256 0.000 2.230 137 Q HA 0.036 4.376 4.340 -0.000 0.000 0.202 137 Q C 2.102 178.021 176.000 -0.136 0.000 0.963 137 Q CA 1.055 56.763 55.803 -0.158 0.000 0.866 137 Q CB 0.266 28.918 28.738 -0.143 0.000 0.931 137 Q HN 0.496 nan 8.270 nan 0.000 0.452 138 I N 0.070 120.546 120.570 -0.156 0.000 2.500 138 I HA -0.177 3.993 4.170 -0.000 0.000 0.252 138 I C 1.923 177.986 176.117 -0.089 0.000 1.142 138 I CA 0.407 61.646 61.300 -0.101 0.000 1.451 138 I CB -0.090 37.867 38.000 -0.071 0.000 1.093 138 I HN 0.102 nan 8.210 nan 0.000 0.430 139 I N 1.109 121.601 120.570 -0.129 0.000 2.286 139 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 139 I C 2.360 178.437 176.117 -0.066 0.000 1.104 139 I CA 1.588 62.831 61.300 -0.096 0.000 1.397 139 I CB -0.913 37.008 38.000 -0.132 0.000 1.072 139 I HN 0.244 nan 8.210 nan 0.000 0.417 140 K N 0.430 120.787 120.400 -0.072 0.000 2.097 140 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 140 K C 2.017 178.596 176.600 -0.035 0.000 1.050 140 K CA 1.167 57.428 56.287 -0.045 0.000 0.938 140 K CB -0.080 32.395 32.500 -0.040 0.000 0.718 140 K HN 0.310 nan 8.250 nan 0.000 0.442 141 E N 0.561 120.736 120.200 -0.042 0.000 2.112 141 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 141 E C 1.450 178.038 176.600 -0.020 0.000 0.979 141 E CA 0.803 57.184 56.400 -0.031 0.000 0.814 141 E CB 0.407 30.084 29.700 -0.038 0.000 0.762 141 E HN 0.187 nan 8.360 nan 0.000 0.460 142 E N -0.415 119.773 120.200 -0.020 0.000 2.340 142 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 142 E C 1.804 178.407 176.600 0.004 0.000 0.996 142 E CA 0.328 56.725 56.400 -0.005 0.000 0.869 142 E CB 0.612 30.311 29.700 -0.001 0.000 0.835 142 E HN 0.322 nan 8.360 nan 0.000 0.493 143 L N -0.866 120.354 121.223 -0.004 0.000 2.675 143 L HA 0.152 4.492 4.340 -0.000 0.000 0.178 143 L C 2.026 178.894 176.870 -0.003 0.000 1.135 143 L CA -0.092 54.750 54.840 0.003 0.000 0.855 143 L CB -0.289 41.772 42.059 0.002 0.000 1.235 143 L HN -0.067 nan 8.230 nan 0.000 0.499 144 I N 0.911 121.473 120.570 -0.013 0.000 2.145 144 I HA -0.320 3.850 4.170 -0.000 0.000 0.244 144 I C 2.469 178.582 176.117 -0.007 0.000 1.075 144 I CA 1.968 63.261 61.300 -0.013 0.000 1.332 144 I CB -0.630 37.360 38.000 -0.016 0.000 1.033 144 I HN 0.238 nan 8.210 nan 0.000 0.410 145 T N -0.489 114.060 114.554 -0.008 0.000 2.881 145 T HA -0.182 4.168 4.350 -0.000 0.000 0.270 145 T C 1.629 176.329 174.700 -0.001 0.000 1.068 145 T CA 1.161 63.257 62.100 -0.005 0.000 1.131 145 T CB -0.159 68.704 68.868 -0.008 0.000 0.871 145 T HN 0.112 nan 8.240 nan 0.000 0.479 146 K N 0.957 121.358 120.400 0.002 0.000 2.476 146 K HA 0.156 4.476 4.320 -0.000 0.000 0.196 146 K C 0.612 177.216 176.600 0.007 0.000 1.025 146 K CA 0.013 56.303 56.287 0.006 0.000 1.138 146 K CB -0.131 32.376 32.500 0.012 0.000 0.860 146 K HN 0.331 nan 8.250 nan 0.000 0.515 147 E N -0.209 119.993 120.200 0.004 0.000 3.170 147 E HA -0.236 4.114 4.350 -0.000 0.000 0.284 147 E C -0.401 176.204 176.600 0.008 0.000 0.967 147 E CA 0.327 56.730 56.400 0.005 0.000 0.919 147 E CB -1.123 28.581 29.700 0.005 0.000 1.469 147 E HN 0.190 nan 8.360 nan 0.000 0.444 148 I N 1.115 121.691 120.570 0.011 0.000 2.496 148 I HA 0.168 4.338 4.170 -0.000 0.000 0.285 148 I C 1.252 177.370 176.117 0.003 0.000 1.080 148 I CA 0.180 61.491 61.300 0.019 0.000 1.404 148 I CB 0.440 38.459 38.000 0.032 0.000 1.403 148 I HN 0.064 nan 8.210 nan 0.000 0.539 149 A N 7.232 130.055 122.820 0.004 0.000 2.477 149 A HA 0.451 4.770 4.320 -0.000 0.000 0.246 149 A C -0.145 177.392 177.584 -0.077 0.000 1.078 149 A CA -0.165 51.854 52.037 -0.030 0.000 0.770 149 A CB 0.262 19.254 19.000 -0.013 0.000 1.011 149 A HN 0.497 nan 8.150 nan 0.000 0.494 150 V N 2.512 122.357 119.914 -0.114 0.000 2.638 150 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 150 V C -0.179 175.781 176.094 -0.223 0.000 1.052 150 V CA -0.398 61.811 62.300 -0.151 0.000 0.885 150 V CB 2.195 33.961 31.823 -0.095 0.000 0.999 150 V HN 0.922 nan 8.190 nan 0.000 0.424 151 T N 3.726 118.117 114.554 -0.271 0.000 2.906 151 T HA 0.451 4.801 4.350 -0.000 0.000 0.302 151 T C -0.482 174.101 174.700 -0.196 0.000 1.002 151 T CA -0.375 61.543 62.100 -0.303 0.000 0.988 151 T CB 1.466 70.124 68.868 -0.348 0.000 0.972 151 T HN 0.324 nan 8.240 nan 0.000 0.447 152 V N 4.482 124.221 119.914 -0.292 0.000 2.432 152 V HA 0.382 4.502 4.120 -0.000 0.000 0.275 152 V C -0.749 175.273 176.094 -0.119 0.000 1.043 152 V CA -0.701 61.526 62.300 -0.120 0.000 0.925 152 V CB 0.178 31.871 31.823 -0.216 0.000 0.985 152 V HN 0.734 nan 8.190 nan 0.000 0.466 153 Y N 2.126 122.429 120.300 0.006 0.000 2.334 153 Y HA 0.512 5.062 4.550 0.000 0.000 0.328 153 Y C 0.284 176.194 175.900 0.017 0.000 1.130 153 Y CA -0.930 57.196 58.100 0.043 0.000 1.163 153 Y CB 1.107 39.621 38.460 0.090 0.000 1.207 153 Y HN 0.516 nan 8.280 nan 0.000 0.471 154 D N 3.896 124.384 120.400 0.147 0.000 2.408 154 D HA 0.282 4.922 4.640 -0.000 0.000 0.243 154 D C -0.051 176.295 176.300 0.077 0.000 1.075 154 D CA -0.191 53.848 54.000 0.066 0.000 0.832 154 D CB 1.643 42.442 40.800 -0.000 0.000 1.162 154 D HN 0.380 nan 8.370 nan 0.000 0.515 155 L N 0.000 121.262 121.223 0.065 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.872 54.840 0.054 0.000 0.813 155 L CB 0.000 42.074 42.059 0.025 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502