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 2zup_1_B DATA FIRST_RESID 14 DATA SEQUENCE AWLLMAFTAL ALELTALWFQ HVMLLKPCVL CIYERVALFG VLGAALIGAI DATA SEQUENCE APKTPLRYVA MVIWLYSAFR GVQLTYEHTM LQLYPSPFAT CDFMVRFPEW DATA SEQUENCE LPLDKWVPQV FVASGDSXXX XWDFLGLEMP QWLLGIFIAY LIVAVLVVI 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.710 177.584 0.210 0.000 1.274 14 A CA 0.000 52.134 52.037 0.161 0.000 0.836 14 A CB 0.000 19.136 19.000 0.226 0.000 0.831 15 W N 0.844 122.130 121.300 -0.024 0.000 2.303 15 W HA -0.230 4.430 4.660 -0.000 0.000 0.287 15 W C 1.576 178.002 176.519 -0.156 0.000 1.213 15 W CA 2.555 59.859 57.345 -0.069 0.000 1.203 15 W CB -0.363 29.049 29.460 -0.081 0.000 1.136 15 W HN 0.438 nan 8.180 nan 0.000 0.547 16 L N -1.071 120.197 121.223 0.074 0.000 2.044 16 L HA -0.168 4.172 4.340 -0.001 0.000 0.205 16 L C 2.405 179.211 176.870 -0.107 0.000 1.075 16 L CA 1.460 56.245 54.840 -0.092 0.000 0.747 16 L CB -1.661 40.431 42.059 0.056 0.000 0.903 16 L HN -0.043 nan 8.230 nan 0.000 0.435 17 L N -0.696 120.548 121.223 0.035 0.000 1.990 17 L HA -0.259 4.081 4.340 -0.001 0.000 0.213 17 L C 2.397 179.286 176.870 0.032 0.000 1.072 17 L CA 2.018 56.902 54.840 0.072 0.000 0.755 17 L CB -0.286 41.820 42.059 0.077 0.000 0.889 17 L HN 0.214 nan 8.230 nan 0.000 0.432 18 M N -0.988 118.599 119.600 -0.023 0.000 2.288 18 M HA -0.028 4.452 4.480 -0.001 0.000 0.266 18 M C 2.295 178.455 176.300 -0.235 0.000 1.072 18 M CA 1.204 56.446 55.300 -0.097 0.000 1.132 18 M CB -0.486 32.048 32.600 -0.110 0.000 1.386 18 M HN 0.466 nan 8.290 nan 0.000 0.432 19 A N 0.217 122.817 122.820 -0.368 0.000 1.972 19 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 19 A C 1.629 179.010 177.584 -0.339 0.000 1.169 19 A CA 1.327 53.076 52.037 -0.480 0.000 0.635 19 A CB -0.809 17.791 19.000 -0.667 0.000 0.810 19 A HN 0.548 nan 8.150 nan 0.000 0.446 20 F N -1.172 118.767 119.950 -0.018 0.000 2.695 20 F HA 0.103 4.630 4.527 -0.000 0.000 0.303 20 F C 1.852 177.643 175.800 -0.014 0.000 1.091 20 F CA 0.347 58.343 58.000 -0.006 0.000 1.300 20 F CB 0.386 39.395 39.000 0.015 0.000 1.071 20 F HN 0.039 nan 8.300 nan 0.000 0.578 21 T N -0.620 113.975 114.554 0.069 0.000 3.037 21 T HA 0.156 4.506 4.350 -0.001 0.000 0.252 21 T C 2.109 176.742 174.700 -0.112 0.000 1.073 21 T CA 0.814 62.911 62.100 -0.005 0.000 1.091 21 T CB 0.176 69.058 68.868 0.022 0.000 0.935 21 T HN 0.271 nan 8.240 nan 0.000 0.488 22 A N 1.509 124.254 122.820 -0.124 0.000 1.844 22 A HA 0.248 4.568 4.320 -0.001 0.000 0.212 22 A C 1.725 179.273 177.584 -0.059 0.000 1.221 22 A CA 0.855 52.792 52.037 -0.166 0.000 0.607 22 A CB -0.649 18.220 19.000 -0.219 0.000 0.878 22 A HN 0.352 nan 8.150 nan 0.000 0.451 23 L N -0.766 120.476 121.223 0.032 0.000 2.612 23 L HA 0.289 4.629 4.340 -0.001 0.000 0.230 23 L C 1.831 178.791 176.870 0.150 0.000 1.140 23 L CA 0.982 55.893 54.840 0.118 0.000 0.896 23 L CB 0.264 42.428 42.059 0.175 0.000 1.065 23 L HN 0.462 nan 8.230 nan 0.000 0.447 24 A N -2.156 120.737 122.820 0.121 0.000 2.027 24 A HA 0.331 4.651 4.320 -0.001 0.000 0.196 24 A C 1.536 179.149 177.584 0.049 0.000 1.573 24 A CA 0.143 52.239 52.037 0.097 0.000 1.097 24 A CB 0.139 19.200 19.000 0.102 0.000 1.196 24 A HN 0.193 nan 8.150 nan 0.000 0.462 25 L N -0.732 120.487 121.223 -0.006 0.000 2.445 25 L HA 0.281 4.621 4.340 -0.001 0.000 0.207 25 L C 1.931 178.730 176.870 -0.119 0.000 1.053 25 L CA 0.907 55.698 54.840 -0.081 0.000 0.841 25 L CB -0.334 41.634 42.059 -0.151 0.000 1.074 25 L HN 0.360 nan 8.230 nan 0.000 0.479 26 E N 0.316 120.405 120.200 -0.185 0.000 2.095 26 E HA -0.272 4.078 4.350 -0.001 0.000 0.212 26 E C 1.528 178.055 176.600 -0.123 0.000 1.044 26 E CA 2.014 58.219 56.400 -0.325 0.000 0.857 26 E CB -0.134 29.313 29.700 -0.421 0.000 0.764 26 E HN 0.298 nan 8.360 nan 0.000 0.462 27 L N -0.508 120.712 121.223 -0.005 0.000 2.640 27 L HA 0.072 4.412 4.340 -0.001 0.000 0.230 27 L C 1.934 178.989 176.870 0.307 0.000 1.123 27 L CA 0.254 55.112 54.840 0.031 0.000 0.900 27 L CB 0.417 42.368 42.059 -0.179 0.000 1.146 27 L HN -0.008 nan 8.230 nan 0.000 0.484 28 T N 0.020 114.794 114.554 0.367 0.000 2.881 28 T HA -0.148 4.202 4.350 -0.001 0.000 0.270 28 T C 1.905 176.857 174.700 0.420 0.000 1.068 28 T CA 1.269 63.683 62.100 0.523 0.000 1.131 28 T CB -0.117 68.828 68.868 0.129 0.000 0.871 28 T HN 0.431 nan 8.240 nan 0.000 0.479 29 A N 1.737 124.693 122.820 0.227 0.000 2.243 29 A HA 0.125 4.445 4.320 -0.001 0.000 0.195 29 A C 2.135 179.843 177.584 0.207 0.000 1.405 29 A CA 1.045 53.201 52.037 0.198 0.000 0.651 29 A CB -1.292 17.828 19.000 0.201 0.000 1.010 29 A HN 0.344 nan 8.150 nan 0.000 0.506 30 L N -1.443 119.864 121.223 0.141 0.000 2.082 30 L HA -0.314 4.025 4.340 -0.001 0.000 0.223 30 L C 2.473 179.343 176.870 0.001 0.000 1.086 30 L CA 2.549 57.354 54.840 -0.058 0.000 0.793 30 L CB -0.361 41.534 42.059 -0.274 0.000 0.896 30 L HN 0.737 nan 8.230 nan 0.000 0.441 31 W N -1.578 119.811 121.300 0.149 0.000 2.423 31 W HA -0.110 4.550 4.660 -0.001 0.000 0.321 31 W C 1.561 178.065 176.519 -0.024 0.000 1.180 31 W CA -0.298 57.030 57.345 -0.029 0.000 1.322 31 W CB -0.610 28.652 29.460 -0.330 0.000 1.174 31 W HN -0.114 nan 8.180 nan 0.000 0.470 32 F N 2.261 122.454 119.950 0.405 0.000 2.587 32 F HA -0.075 4.452 4.527 -0.001 0.000 0.350 32 F C 0.844 176.810 175.800 0.277 0.000 1.230 32 F CA 0.829 59.016 58.000 0.311 0.000 1.404 32 F CB -0.928 38.246 39.000 0.289 0.000 1.509 32 F HN 0.150 nan 8.300 nan 0.000 0.600 33 Q N -2.066 117.910 119.800 0.292 0.000 2.299 33 Q HA 0.053 4.393 4.340 -0.001 0.000 0.170 33 Q C 1.602 177.651 176.000 0.082 0.000 0.664 33 Q CA -0.321 55.584 55.803 0.169 0.000 0.895 33 Q CB 0.027 28.769 28.738 0.006 0.000 1.203 33 Q HN 0.266 nan 8.270 nan 0.000 0.382 34 H N 0.788 119.977 119.070 0.199 0.000 2.521 34 H HA 0.034 4.590 4.556 -0.000 0.000 0.286 34 H C 1.942 177.357 175.328 0.145 0.000 1.034 34 H CA 1.061 57.216 56.048 0.178 0.000 1.278 34 H CB 0.304 30.201 29.762 0.225 0.000 1.386 34 H HN 0.030 nan 8.280 nan 0.000 0.567 35 V N 0.896 120.943 119.914 0.222 0.000 2.261 35 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 35 V C 2.313 178.473 176.094 0.110 0.000 1.047 35 V CA 1.517 63.873 62.300 0.094 0.000 1.015 35 V CB -0.283 31.537 31.823 -0.006 0.000 0.642 35 V HN 0.346 nan 8.190 nan 0.000 0.446 36 M N -0.778 118.910 119.600 0.147 0.000 2.568 36 M HA 0.177 4.656 4.480 -0.001 0.000 0.226 36 M C -0.138 176.220 176.300 0.097 0.000 1.148 36 M CA -0.022 55.345 55.300 0.111 0.000 1.007 36 M CB 0.038 32.708 32.600 0.117 0.000 1.651 36 M HN 0.243 nan 8.290 nan 0.000 0.488 37 L N 0.852 122.151 121.223 0.127 0.000 3.790 37 L HA -0.236 4.104 4.340 -0.001 0.000 0.602 37 L C -0.882 176.049 176.870 0.102 0.000 1.172 37 L CA 0.515 55.438 54.840 0.139 0.000 0.901 37 L CB -1.652 40.474 42.059 0.113 0.000 1.342 37 L HN 0.207 nan 8.230 nan 0.000 0.820 38 L N 1.550 122.826 121.223 0.088 0.000 2.344 38 L HA 0.528 4.868 4.340 -0.001 0.000 0.272 38 L C 0.543 177.458 176.870 0.074 0.000 1.035 38 L CA -0.474 54.420 54.840 0.090 0.000 0.807 38 L CB 1.234 43.394 42.059 0.168 0.000 1.237 38 L HN 0.202 nan 8.230 nan 0.000 0.442 39 K N 1.830 122.299 120.400 0.116 0.000 2.205 39 K HA 0.450 4.770 4.320 -0.001 0.000 0.279 39 K C -2.259 174.423 176.600 0.137 0.000 1.027 39 K CA -1.426 54.935 56.287 0.124 0.000 0.932 39 K CB 0.120 32.699 32.500 0.131 0.000 1.032 39 K HN 0.243 nan 8.250 nan 0.000 0.466 40 P HA 0.173 nan 4.420 nan 0.000 0.329 40 P C -0.201 177.160 177.300 0.103 0.000 1.319 40 P CA -0.698 62.448 63.100 0.077 0.000 0.742 40 P CB 0.328 32.055 31.700 0.044 0.000 1.564 41 C N -3.320 116.030 119.300 0.084 0.000 3.704 41 C HA 0.592 5.052 4.460 -0.001 0.000 0.338 41 C C 1.600 176.639 174.990 0.081 0.000 3.585 41 C CA -0.393 58.677 59.018 0.087 0.000 1.633 41 C CB 0.260 28.050 27.740 0.082 0.000 4.025 41 C HN 0.282 nan 8.230 nan 0.000 0.531 42 V N 0.375 120.343 119.914 0.090 0.000 2.521 42 V HA 0.051 4.170 4.120 -0.001 0.000 0.239 42 V C 2.365 178.625 176.094 0.277 0.000 1.053 42 V CA 1.199 63.586 62.300 0.145 0.000 1.073 42 V CB -0.798 31.096 31.823 0.118 0.000 0.746 42 V HN 0.781 nan 8.190 nan 0.000 0.476 43 L N -0.121 121.202 121.223 0.167 0.000 2.043 43 L HA -0.245 4.095 4.340 -0.001 0.000 0.212 43 L C 2.607 179.588 176.870 0.184 0.000 1.075 43 L CA 1.969 56.914 54.840 0.175 0.000 0.752 43 L CB -1.199 40.960 42.059 0.167 0.000 0.891 43 L HN 0.375 nan 8.230 nan 0.000 0.432 44 C N 0.262 119.637 119.300 0.125 0.000 2.250 44 C HA -0.308 4.152 4.460 -0.001 0.000 0.264 44 C C 2.676 177.640 174.990 -0.043 0.000 1.111 44 C CA 1.713 60.744 59.018 0.021 0.000 1.802 44 C CB -1.257 26.497 27.740 0.022 0.000 1.902 44 C HN 0.717 nan 8.230 nan 0.000 0.411 45 I N -1.806 118.705 120.570 -0.098 0.000 3.001 45 I HA -0.098 4.072 4.170 -0.001 0.000 0.268 45 I C 2.014 177.897 176.117 -0.390 0.000 1.267 45 I CA 1.426 62.558 61.300 -0.280 0.000 1.472 45 I CB -0.563 37.225 38.000 -0.354 0.000 1.089 45 I HN 0.404 nan 8.210 nan 0.000 0.468 46 Y N 1.890 122.053 120.300 -0.228 0.000 2.263 46 Y HA -0.070 4.479 4.550 -0.001 0.000 0.292 46 Y C 2.470 178.252 175.900 -0.197 0.000 1.130 46 Y CA 1.681 59.645 58.100 -0.227 0.000 1.179 46 Y CB -0.348 38.002 38.460 -0.183 0.000 0.998 46 Y HN 0.253 nan 8.280 nan 0.000 0.532 47 E N -0.193 119.986 120.200 -0.034 0.000 2.152 47 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 47 E C 2.093 178.733 176.600 0.068 0.000 0.983 47 E CA 0.557 56.889 56.400 -0.114 0.000 0.818 47 E CB -0.104 29.438 29.700 -0.263 0.000 0.758 47 E HN 0.394 nan 8.360 nan 0.000 0.467 48 R N 0.302 120.779 120.500 -0.039 0.000 2.148 48 R HA -0.061 4.279 4.340 -0.001 0.000 0.227 48 R C 2.171 178.428 176.300 -0.072 0.000 1.103 48 R CA 0.665 56.703 56.100 -0.103 0.000 0.983 48 R CB -0.048 30.047 30.300 -0.341 0.000 0.874 48 R HN 0.067 nan 8.270 nan 0.000 0.451 49 V N 0.571 120.396 119.914 -0.148 0.000 2.426 49 V HA 0.005 4.125 4.120 -0.001 0.000 0.242 49 V C 1.383 177.486 176.094 0.015 0.000 1.036 49 V CA 1.312 63.524 62.300 -0.146 0.000 1.044 49 V CB -0.034 31.559 31.823 -0.384 0.000 0.688 49 V HN 0.280 nan 8.190 nan 0.000 0.462 50 A N -0.675 122.169 122.820 0.040 0.000 2.711 50 A HA 0.333 4.653 4.320 -0.001 0.000 0.242 50 A C 0.986 178.726 177.584 0.260 0.000 1.607 50 A CA 0.762 52.868 52.037 0.116 0.000 1.370 50 A CB -0.380 18.659 19.000 0.063 0.000 0.934 50 A HN 0.539 nan 8.150 nan 0.000 0.628 51 L N -3.050 118.310 121.223 0.230 0.000 2.208 51 L HA 0.264 4.604 4.340 -0.001 0.000 0.133 51 L C 0.754 177.720 176.870 0.159 0.000 1.385 51 L CA 0.129 55.089 54.840 0.201 0.000 1.030 51 L CB -0.173 42.090 42.059 0.340 0.000 2.075 51 L HN 0.241 nan 8.230 nan 0.000 0.482 52 F N 1.681 121.619 119.950 -0.020 0.000 2.722 52 F HA 0.121 4.648 4.527 -0.001 0.000 0.298 52 F C 1.849 177.662 175.800 0.022 0.000 1.175 52 F CA 0.955 58.951 58.000 -0.007 0.000 1.462 52 F CB -0.573 38.451 39.000 0.040 0.000 1.111 52 F HN 0.214 nan 8.300 nan 0.000 0.592 53 G N -0.899 108.011 108.800 0.183 0.000 3.820 53 G HA2 0.406 4.366 3.960 -0.001 0.000 0.293 53 G HA3 0.406 4.366 3.960 -0.001 0.000 0.293 53 G C 0.647 175.611 174.900 0.107 0.000 1.152 53 G CA 0.255 45.433 45.100 0.130 0.000 0.921 53 G HN 0.212 nan 8.290 nan 0.000 0.544 54 V N -0.936 119.012 119.914 0.058 0.000 3.273 54 V HA 0.201 4.320 4.120 -0.001 0.000 0.208 54 V C 1.964 178.056 176.094 -0.004 0.000 1.464 54 V CA -0.015 62.315 62.300 0.049 0.000 1.270 54 V CB -0.422 31.371 31.823 -0.050 0.000 1.161 54 V HN 0.238 nan 8.190 nan 0.000 0.512 55 L N 1.300 122.446 121.223 -0.128 0.000 2.675 55 L HA 0.159 4.498 4.340 -0.001 0.000 0.238 55 L C 1.665 178.412 176.870 -0.204 0.000 1.155 55 L CA 1.365 56.075 54.840 -0.216 0.000 0.881 55 L CB -0.082 41.749 42.059 -0.380 0.000 1.008 55 L HN 0.553 nan 8.230 nan 0.000 0.443 56 G N -1.963 106.778 108.800 -0.099 0.000 2.599 56 G HA2 0.159 4.119 3.960 -0.001 0.000 0.196 56 G HA3 0.159 4.119 3.960 -0.001 0.000 0.196 56 G C 0.769 175.673 174.900 0.007 0.000 1.148 56 G CA 0.580 45.643 45.100 -0.063 0.000 0.809 56 G HN 0.243 nan 8.290 nan 0.000 0.764 57 A N 0.355 123.209 122.820 0.058 0.000 3.181 57 A HA 0.796 5.116 4.320 -0.001 0.000 0.293 57 A C 1.025 178.716 177.584 0.179 0.000 1.346 57 A CA 0.820 52.927 52.037 0.117 0.000 1.018 57 A CB -0.387 18.696 19.000 0.139 0.000 1.093 57 A HN 1.109 nan 8.150 nan 0.000 0.629 58 A N -1.202 121.707 122.820 0.149 0.000 2.604 58 A HA 0.287 4.607 4.320 -0.001 0.000 0.157 58 A C 1.213 178.868 177.584 0.119 0.000 1.680 58 A CA 0.217 52.372 52.037 0.197 0.000 1.227 58 A CB -0.319 18.932 19.000 0.418 0.000 1.493 58 A HN 0.328 nan 8.150 nan 0.000 0.453 59 L N 0.370 121.527 121.223 -0.110 0.000 1.913 59 L HA 0.052 4.392 4.340 -0.001 0.000 0.215 59 L C 1.781 178.691 176.870 0.066 0.000 1.117 59 L CA 1.533 56.072 54.840 -0.502 0.000 0.798 59 L CB -0.605 41.055 42.059 -0.664 0.000 0.893 59 L HN 0.349 nan 8.230 nan 0.000 0.440 60 I N 0.147 120.735 120.570 0.030 0.000 3.492 60 I HA -0.073 4.097 4.170 -0.001 0.000 0.305 60 I C 1.479 177.687 176.117 0.151 0.000 1.256 60 I CA 0.234 61.632 61.300 0.163 0.000 1.244 60 I CB -1.265 36.785 38.000 0.083 0.000 1.001 60 I HN 0.350 nan 8.210 nan 0.000 0.536 61 G N 0.753 109.651 108.800 0.163 0.000 3.226 61 G HA2 0.430 4.390 3.960 -0.001 0.000 0.190 61 G HA3 0.430 4.390 3.960 -0.001 0.000 0.190 61 G C 1.005 175.973 174.900 0.114 0.000 1.988 61 G CA 0.580 45.758 45.100 0.129 0.000 0.859 61 G HN 0.316 nan 8.290 nan 0.000 0.631 62 A N -1.238 121.636 122.820 0.090 0.000 2.456 62 A HA 0.460 4.779 4.320 -0.001 0.000 0.237 62 A C 1.841 179.404 177.584 -0.035 0.000 1.217 62 A CA -0.071 51.968 52.037 0.003 0.000 0.962 62 A CB 0.186 19.162 19.000 -0.040 0.000 1.079 62 A HN 0.272 nan 8.150 nan 0.000 0.536 63 I N -0.172 120.426 120.570 0.048 0.000 3.059 63 I HA 0.272 4.441 4.170 -0.001 0.000 0.270 63 I C 1.331 177.503 176.117 0.093 0.000 1.238 63 I CA 1.268 62.610 61.300 0.071 0.000 1.478 63 I CB -0.306 37.803 38.000 0.182 0.000 1.097 63 I HN 0.449 nan 8.210 nan 0.000 0.455 64 A N 0.547 123.526 122.820 0.264 0.000 6.560 64 A HA -0.175 4.144 4.320 -0.001 0.000 0.337 64 A C -1.923 175.642 177.584 -0.031 0.000 1.915 64 A CA -0.028 52.104 52.037 0.157 0.000 0.634 64 A CB -1.979 17.021 19.000 -0.000 0.000 1.742 64 A HN 0.198 nan 8.150 nan 0.000 0.412 65 P HA 0.177 nan 4.420 nan 0.000 0.258 65 P C -0.177 176.953 177.300 -0.283 0.000 1.319 65 P CA 1.210 64.171 63.100 -0.232 0.000 0.785 65 P CB -0.069 31.604 31.700 -0.044 0.000 1.252 66 K N -1.080 119.162 120.400 -0.264 0.000 2.550 66 K HA 0.290 4.609 4.320 -0.001 0.000 0.252 66 K C -0.202 176.263 176.600 -0.225 0.000 0.943 66 K CA -0.332 55.820 56.287 -0.225 0.000 0.806 66 K CB 1.848 34.264 32.500 -0.140 0.000 1.289 66 K HN -0.259 nan 8.250 nan 0.000 0.435 67 T N -0.318 114.103 114.554 -0.223 0.000 3.268 67 T HA 0.270 4.620 4.350 -0.001 0.000 0.258 67 T C -1.572 173.053 174.700 -0.124 0.000 0.966 67 T CA -1.030 60.961 62.100 -0.183 0.000 0.952 67 T CB 0.032 68.778 68.868 -0.204 0.000 1.132 67 T HN 0.314 nan 8.240 nan 0.000 0.536 68 P HA 0.302 nan 4.420 nan 0.000 0.218 68 P C 0.211 177.467 177.300 -0.073 0.000 1.147 68 P CA 0.026 63.079 63.100 -0.079 0.000 0.863 68 P CB 0.578 32.237 31.700 -0.067 0.000 0.812 69 L N 0.914 122.074 121.223 -0.105 0.000 2.366 69 L HA 0.413 4.753 4.340 -0.001 0.000 0.266 69 L C -0.037 176.701 176.870 -0.220 0.000 1.010 69 L CA -0.492 54.263 54.840 -0.142 0.000 0.879 69 L CB 0.753 42.709 42.059 -0.173 0.000 1.228 69 L HN -0.263 nan 8.230 nan 0.000 0.439 70 R N 3.354 123.752 120.500 -0.170 0.000 2.767 70 R HA 0.127 4.466 4.340 -0.001 0.000 0.377 70 R C -0.141 176.064 176.300 -0.158 0.000 1.151 70 R CA -0.169 55.816 56.100 -0.192 0.000 1.046 70 R CB 0.077 30.274 30.300 -0.172 0.000 1.404 70 R HN 0.732 nan 8.270 nan 0.000 0.580 71 Y N -2.907 117.333 120.300 -0.100 0.000 2.462 71 Y HA 0.222 4.772 4.550 -0.001 0.000 0.261 71 Y C 1.233 177.096 175.900 -0.062 0.000 1.146 71 Y CA -0.400 57.647 58.100 -0.088 0.000 1.283 71 Y CB -0.037 38.389 38.460 -0.057 0.000 1.090 71 Y HN -0.177 nan 8.280 nan 0.000 0.526 72 V N 1.100 120.813 119.914 -0.335 0.000 2.453 72 V HA -0.182 3.938 4.120 -0.001 0.000 0.247 72 V C 2.702 178.755 176.094 -0.070 0.000 1.048 72 V CA 1.848 64.052 62.300 -0.159 0.000 1.049 72 V CB -1.158 30.529 31.823 -0.227 0.000 0.672 72 V HN 0.574 nan 8.190 nan 0.000 0.457 73 A N -0.411 122.314 122.820 -0.159 0.000 2.066 73 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 73 A C 2.223 179.583 177.584 -0.374 0.000 1.157 73 A CA 1.625 53.509 52.037 -0.255 0.000 0.670 73 A CB -0.464 18.302 19.000 -0.389 0.000 0.804 73 A HN 0.522 nan 8.150 nan 0.000 0.453 74 M N 0.194 119.657 119.600 -0.228 0.000 2.080 74 M HA -0.160 4.320 4.480 -0.001 0.000 0.260 74 M C 1.702 178.009 176.300 0.013 0.000 1.068 74 M CA 2.459 57.687 55.300 -0.119 0.000 1.109 74 M CB -0.239 32.353 32.600 -0.012 0.000 1.342 74 M HN 0.216 nan 8.290 nan 0.000 0.405 75 V N 0.147 120.110 119.914 0.082 0.000 2.548 75 V HA -0.199 3.920 4.120 -0.001 0.000 0.249 75 V C 2.292 178.527 176.094 0.235 0.000 1.055 75 V CA 1.320 63.724 62.300 0.173 0.000 1.065 75 V CB -0.822 31.150 31.823 0.248 0.000 0.681 75 V HN 0.522 nan 8.190 nan 0.000 0.462 76 I N -1.176 119.514 120.570 0.201 0.000 3.010 76 I HA -0.185 3.985 4.170 -0.001 0.000 0.271 76 I C 1.761 178.216 176.117 0.562 0.000 1.293 76 I CA 1.339 62.821 61.300 0.303 0.000 1.452 76 I CB 0.011 38.150 38.000 0.232 0.000 1.082 76 I HN 0.432 nan 8.210 nan 0.000 0.484 77 W N -1.306 120.030 121.300 0.060 0.000 3.097 77 W HA 0.223 4.883 4.660 0.000 0.000 0.245 77 W C 1.901 178.402 176.519 -0.031 0.000 1.120 77 W CA -0.358 57.010 57.345 0.039 0.000 1.468 77 W CB -0.740 28.735 29.460 0.025 0.000 0.851 77 W HN -0.138 nan 8.180 nan 0.000 0.692 78 L N -0.329 120.941 121.223 0.078 0.000 2.081 78 L HA -0.199 4.141 4.340 -0.001 0.000 0.212 78 L C 0.342 176.847 176.870 -0.608 0.000 1.080 78 L CA 1.742 56.355 54.840 -0.377 0.000 0.754 78 L CB -0.381 41.311 42.059 -0.611 0.000 0.893 78 L HN -0.034 nan 8.230 nan 0.000 0.433 79 Y N -2.460 117.948 120.300 0.180 0.000 2.501 79 Y HA 0.194 4.744 4.550 -0.001 0.000 0.331 79 Y C 0.702 176.757 175.900 0.258 0.000 0.950 79 Y CA 0.102 58.349 58.100 0.244 0.000 1.120 79 Y CB 0.541 39.115 38.460 0.189 0.000 1.154 79 Y HN 0.008 nan 8.280 nan 0.000 0.630 80 S N -1.455 114.450 115.700 0.341 0.000 3.050 80 S HA 0.175 4.645 4.470 -0.001 0.000 0.261 80 S C 1.720 176.441 174.600 0.201 0.000 1.057 80 S CA 0.566 58.920 58.200 0.256 0.000 1.012 80 S CB -0.548 62.793 63.200 0.236 0.000 0.919 80 S HN 0.231 nan 8.310 nan 0.000 0.429 81 A N 1.265 124.184 122.820 0.164 0.000 2.019 81 A HA 0.196 4.516 4.320 -0.001 0.000 0.219 81 A C 1.830 179.556 177.584 0.237 0.000 1.164 81 A CA 1.266 53.382 52.037 0.132 0.000 0.644 81 A CB -1.115 17.894 19.000 0.015 0.000 0.805 81 A HN 0.689 nan 8.150 nan 0.000 0.449 82 F N 0.120 120.118 119.950 0.082 0.000 2.051 82 F HA -0.216 4.311 4.527 -0.000 0.000 0.296 82 F C 2.668 178.513 175.800 0.075 0.000 1.122 82 F CA 1.535 59.581 58.000 0.077 0.000 1.201 82 F CB -0.078 38.983 39.000 0.102 0.000 0.978 82 F HN 0.085 nan 8.300 nan 0.000 0.472 83 R N 0.681 121.184 120.500 0.004 0.000 2.097 83 R HA -0.198 4.141 4.340 -0.001 0.000 0.236 83 R C 2.456 178.671 176.300 -0.142 0.000 1.135 83 R CA 1.545 57.567 56.100 -0.131 0.000 0.934 83 R CB -1.740 28.556 30.300 -0.007 0.000 0.846 83 R HN 0.526 nan 8.270 nan 0.000 0.431 84 G N 0.559 109.340 108.800 -0.032 0.000 2.606 84 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.223 84 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.223 84 G C 1.566 176.301 174.900 -0.275 0.000 1.106 84 G CA 1.385 46.400 45.100 -0.142 0.000 0.745 84 G HN 0.232 nan 8.290 nan 0.000 0.597 85 V N 1.249 121.126 119.914 -0.061 0.000 2.216 85 V HA -0.236 3.883 4.120 -0.001 0.000 0.243 85 V C 2.965 179.004 176.094 -0.092 0.000 1.044 85 V CA 2.580 64.857 62.300 -0.038 0.000 0.995 85 V CB -0.825 31.008 31.823 0.016 0.000 0.633 85 V HN 0.578 nan 8.190 nan 0.000 0.446 86 Q N 0.285 120.000 119.800 -0.142 0.000 2.172 86 Q HA -0.028 4.312 4.340 -0.001 0.000 0.200 86 Q C 1.981 177.936 176.000 -0.075 0.000 0.964 86 Q CA 1.343 57.140 55.803 -0.010 0.000 0.855 86 Q CB -0.764 27.941 28.738 -0.056 0.000 0.918 86 Q HN 0.483 nan 8.270 nan 0.000 0.444 87 L N 1.052 122.162 121.223 -0.189 0.000 1.978 87 L HA -0.268 4.072 4.340 -0.001 0.000 0.218 87 L C 2.497 179.242 176.870 -0.209 0.000 1.075 87 L CA 2.358 57.069 54.840 -0.215 0.000 0.767 87 L CB -1.578 40.314 42.059 -0.278 0.000 0.890 87 L HN 0.536 nan 8.230 nan 0.000 0.434 88 T N -3.023 111.328 114.554 -0.338 0.000 2.746 88 T HA -0.282 4.068 4.350 -0.001 0.000 0.267 88 T C 1.713 176.364 174.700 -0.081 0.000 1.039 88 T CA 1.469 63.387 62.100 -0.303 0.000 1.142 88 T CB -0.849 67.800 68.868 -0.366 0.000 0.866 88 T HN 0.438 nan 8.240 nan 0.000 0.444 89 Y N 2.105 122.321 120.300 -0.139 0.000 2.092 89 Y HA -0.086 4.463 4.550 -0.001 0.000 0.282 89 Y C 2.594 178.470 175.900 -0.040 0.000 1.126 89 Y CA 1.717 59.773 58.100 -0.074 0.000 1.111 89 Y CB -0.277 38.140 38.460 -0.073 0.000 0.987 89 Y HN 0.187 nan 8.280 nan 0.000 0.489 90 E N -0.567 119.434 120.200 -0.332 0.000 2.049 90 E HA -0.381 3.969 4.350 -0.001 0.000 0.198 90 E C 2.028 178.485 176.600 -0.239 0.000 1.007 90 E CA 1.721 57.896 56.400 -0.376 0.000 0.809 90 E CB -0.550 29.044 29.700 -0.176 0.000 0.749 90 E HN 0.701 nan 8.360 nan 0.000 0.450 91 H N -0.123 118.805 119.070 -0.237 0.000 2.268 91 H HA -0.213 4.342 4.556 -0.001 0.000 0.288 91 H C 2.295 177.510 175.328 -0.189 0.000 1.088 91 H CA 2.528 58.462 56.048 -0.191 0.000 1.182 91 H CB -0.277 29.380 29.762 -0.175 0.000 1.348 91 H HN 0.038 nan 8.280 nan 0.000 0.499 92 T N 0.070 114.693 114.554 0.116 0.000 2.962 92 T HA -0.109 4.241 4.350 -0.001 0.000 0.270 92 T C 2.009 176.655 174.700 -0.090 0.000 1.088 92 T CA 0.985 63.120 62.100 0.058 0.000 1.127 92 T CB -0.227 68.656 68.868 0.024 0.000 0.883 92 T HN 0.253 nan 8.240 nan 0.000 0.493 93 M N 0.775 120.236 119.600 -0.232 0.000 2.144 93 M HA -0.026 4.454 4.480 -0.001 0.000 0.260 93 M C 1.725 177.952 176.300 -0.121 0.000 1.067 93 M CA 1.524 56.664 55.300 -0.267 0.000 1.095 93 M CB -0.883 31.468 32.600 -0.417 0.000 1.365 93 M HN 0.334 nan 8.290 nan 0.000 0.406 94 L N -1.778 119.379 121.223 -0.111 0.000 2.607 94 L HA -0.009 4.331 4.340 -0.001 0.000 0.228 94 L C 2.015 178.863 176.870 -0.038 0.000 1.123 94 L CA -0.207 54.593 54.840 -0.067 0.000 0.890 94 L CB -0.414 41.573 42.059 -0.119 0.000 1.103 94 L HN 0.139 nan 8.230 nan 0.000 0.468 95 Q N 0.839 120.616 119.800 -0.038 0.000 2.096 95 Q HA -0.108 4.232 4.340 -0.001 0.000 0.204 95 Q C 1.914 177.917 176.000 0.005 0.000 0.982 95 Q CA 1.789 57.570 55.803 -0.036 0.000 0.850 95 Q CB 0.113 28.828 28.738 -0.038 0.000 0.901 95 Q HN 0.479 nan 8.270 nan 0.000 0.422 96 L N -1.628 119.640 121.223 0.076 0.000 2.966 96 L HA 0.240 4.579 4.340 -0.001 0.000 0.262 96 L C -0.626 176.356 176.870 0.187 0.000 1.165 96 L CA -0.036 54.871 54.840 0.112 0.000 0.978 96 L CB 0.736 42.870 42.059 0.126 0.000 1.337 96 L HN 0.141 nan 8.230 nan 0.000 0.563 97 Y N 2.024 122.288 120.300 -0.061 0.000 2.944 97 Y HA 0.316 4.865 4.550 -0.001 0.000 0.335 97 Y C -2.105 173.743 175.900 -0.087 0.000 1.075 97 Y CA -2.341 55.721 58.100 -0.064 0.000 1.240 97 Y CB 0.627 39.054 38.460 -0.054 0.000 1.167 97 Y HN 0.097 nan 8.280 nan 0.000 0.555 98 P HA 0.257 nan 4.420 nan 0.000 0.281 98 P C -0.675 176.553 177.300 -0.120 0.000 1.281 98 P CA -0.654 62.402 63.100 -0.072 0.000 0.811 98 P CB 1.864 33.513 31.700 -0.084 0.000 1.154 99 S N -0.439 115.166 115.700 -0.158 0.000 2.572 99 S HA 0.507 4.977 4.470 -0.001 0.000 0.274 99 S C -2.045 172.337 174.600 -0.363 0.000 1.150 99 S CA -1.356 56.675 58.200 -0.281 0.000 0.944 99 S CB 0.573 63.625 63.200 -0.248 0.000 1.071 99 S HN 0.112 nan 8.310 nan 0.000 0.479 100 P HA -0.127 nan 4.420 nan 0.000 0.209 100 P C 0.869 177.984 177.300 -0.308 0.000 1.167 100 P CA 1.571 64.425 63.100 -0.410 0.000 0.941 100 P CB -0.196 31.214 31.700 -0.483 0.000 0.787 101 F N -1.958 117.974 119.950 -0.030 0.000 2.733 101 F HA 0.452 4.979 4.527 -0.000 0.000 0.301 101 F C 0.936 176.713 175.800 -0.039 0.000 1.240 101 F CA -1.126 56.856 58.000 -0.030 0.000 1.432 101 F CB -1.899 37.086 39.000 -0.026 0.000 1.089 101 F HN -0.134 nan 8.300 nan 0.000 0.533 102 A N 0.425 123.302 122.820 0.095 0.000 2.378 102 A HA 0.860 5.180 4.320 -0.001 0.000 0.293 102 A C 0.610 178.201 177.584 0.013 0.000 1.250 102 A CA 0.273 52.344 52.037 0.058 0.000 0.915 102 A CB 0.306 19.301 19.000 -0.009 0.000 1.402 102 A HN 0.431 nan 8.150 nan 0.000 0.502 103 T N -4.140 110.405 114.554 -0.014 0.000 2.591 103 T HA 0.596 4.945 4.350 -0.001 0.000 0.274 103 T C -0.692 173.989 174.700 -0.032 0.000 0.945 103 T CA -0.110 61.981 62.100 -0.016 0.000 1.087 103 T CB 0.853 69.716 68.868 -0.009 0.000 1.416 103 T HN 2.185 nan 8.240 nan 0.000 0.514 104 C N 0.778 120.072 119.300 -0.011 0.000 3.008 104 C HA 0.755 5.214 4.460 -0.001 0.000 0.405 104 C C -1.456 173.564 174.990 0.051 0.000 1.046 104 C CA -1.023 57.989 59.018 -0.010 0.000 1.249 104 C CB -0.356 27.372 27.740 -0.020 0.000 1.656 104 C HN 0.954 nan 8.230 nan 0.000 0.517 105 D N 1.288 121.722 120.400 0.057 0.000 2.506 105 D HA 0.770 5.410 4.640 -0.001 0.000 0.254 105 D C 0.316 176.744 176.300 0.214 0.000 1.089 105 D CA -0.586 53.484 54.000 0.116 0.000 1.050 105 D CB 0.715 41.516 40.800 0.002 0.000 1.221 105 D HN 0.613 nan 8.370 nan 0.000 0.589 106 F N -2.582 117.375 119.950 0.011 0.000 2.883 106 F HA 0.429 4.955 4.527 -0.001 0.000 0.351 106 F C -0.104 175.707 175.800 0.019 0.000 0.970 106 F CA -0.357 57.653 58.000 0.017 0.000 1.130 106 F CB 0.104 39.112 39.000 0.013 0.000 1.015 106 F HN 0.001 nan 8.300 nan 0.000 0.585 107 M N 2.183 121.348 119.600 -0.726 0.000 2.613 107 M HA 0.694 5.174 4.480 -0.001 0.000 0.301 107 M C -0.140 176.016 176.300 -0.240 0.000 1.205 107 M CA -0.952 54.010 55.300 -0.562 0.000 0.950 107 M CB 2.162 34.289 32.600 -0.788 0.000 1.585 107 M HN 0.020 nan 8.290 nan 0.000 0.490 108 V N -0.440 119.371 119.914 -0.171 0.000 3.182 108 V HA 0.815 4.935 4.120 -0.001 0.000 0.308 108 V C -0.860 175.182 176.094 -0.087 0.000 1.240 108 V CA -1.142 61.111 62.300 -0.079 0.000 1.063 108 V CB 2.369 34.087 31.823 -0.176 0.000 1.076 108 V HN 0.988 nan 8.190 nan 0.000 0.446 109 R N 0.361 120.830 120.500 -0.051 0.000 2.817 109 R HA 0.725 5.064 4.340 -0.001 0.000 0.268 109 R C -1.990 174.313 176.300 0.005 0.000 1.027 109 R CA -0.774 55.312 56.100 -0.024 0.000 0.928 109 R CB 2.545 32.864 30.300 0.032 0.000 1.228 109 R HN 0.842 nan 8.270 nan 0.000 0.469 110 F N 1.701 121.574 119.950 -0.129 0.000 3.287 110 F HA 0.276 4.803 4.527 -0.000 0.000 0.379 110 F C -2.258 173.497 175.800 -0.075 0.000 1.268 110 F CA -2.001 55.942 58.000 -0.095 0.000 1.220 110 F CB 1.654 40.592 39.000 -0.104 0.000 1.687 110 F HN 0.400 nan 8.300 nan 0.000 0.648 111 P HA -0.243 nan 4.420 nan 0.000 0.213 111 P C 0.334 177.645 177.300 0.019 0.000 1.149 111 P CA 0.932 64.103 63.100 0.118 0.000 0.829 111 P CB 0.031 31.826 31.700 0.158 0.000 0.548 112 E N -2.178 118.065 120.200 0.071 0.000 2.274 112 E HA -0.258 4.092 4.350 -0.001 0.000 0.234 112 E C -0.359 176.283 176.600 0.070 0.000 1.559 112 E CA 0.751 57.182 56.400 0.052 0.000 0.705 112 E CB -1.777 27.949 29.700 0.044 0.000 1.164 112 E HN 0.289 nan 8.360 nan 0.000 0.372 113 W N -3.192 118.014 121.300 -0.156 0.000 4.803 113 W HA -0.289 4.371 4.660 -0.000 0.000 0.322 113 W C -0.420 175.934 176.519 -0.274 0.000 1.138 113 W CA 0.778 58.018 57.345 -0.174 0.000 0.818 113 W CB -1.319 28.083 29.460 -0.097 0.000 2.182 113 W HN 0.092 nan 8.180 nan 0.000 1.608 114 L N 2.263 123.255 121.223 -0.385 0.000 2.410 114 L HA 0.289 4.628 4.340 -0.001 0.000 0.273 114 L C -1.589 174.634 176.870 -1.077 0.000 1.152 114 L CA -1.539 52.830 54.840 -0.786 0.000 0.855 114 L CB -0.077 41.150 42.059 -1.387 0.000 1.129 114 L HN -0.240 nan 8.230 nan 0.000 0.463 115 P HA 0.266 nan 4.420 nan 0.000 0.195 115 P C 0.257 177.589 177.300 0.054 0.000 1.810 115 P CA -0.714 62.208 63.100 -0.296 0.000 1.359 115 P CB 1.058 32.361 31.700 -0.661 0.000 1.492 116 L N 0.313 121.949 121.223 0.687 0.000 1.963 116 L HA -0.214 4.125 4.340 -0.001 0.000 0.220 116 L C 1.698 178.833 176.870 0.442 0.000 1.076 116 L CA 2.073 57.291 54.840 0.630 0.000 0.772 116 L CB -2.433 39.652 42.059 0.043 0.000 0.892 116 L HN 0.092 nan 8.230 nan 0.000 0.435 117 D N 0.826 121.313 120.400 0.147 0.000 2.355 117 D HA -0.261 4.378 4.640 -0.001 0.000 0.192 117 D C 2.053 178.390 176.300 0.061 0.000 1.014 117 D CA 2.602 56.642 54.000 0.066 0.000 0.862 117 D CB -0.221 40.545 40.800 -0.057 0.000 0.986 117 D HN 0.588 nan 8.370 nan 0.000 0.456 118 K N -0.912 119.441 120.400 -0.078 0.000 2.361 118 K HA 0.000 4.320 4.320 -0.001 0.000 0.196 118 K C 2.234 178.841 176.600 0.011 0.000 1.039 118 K CA -0.014 56.208 56.287 -0.110 0.000 1.001 118 K CB 0.118 32.465 32.500 -0.256 0.000 0.795 118 K HN 0.340 nan 8.250 nan 0.000 0.495 119 W N 1.082 122.405 121.300 0.038 0.000 2.381 119 W HA -0.101 4.558 4.660 -0.001 0.000 0.321 119 W C 1.046 177.525 176.519 -0.066 0.000 1.196 119 W CA 0.104 57.447 57.345 -0.003 0.000 1.304 119 W CB 0.089 29.559 29.460 0.017 0.000 1.166 119 W HN -0.186 nan 8.180 nan 0.000 0.473 120 V N 2.997 122.984 119.914 0.123 0.000 2.270 120 V HA 0.151 4.271 4.120 -0.001 0.000 0.263 120 V C -1.703 174.399 176.094 0.013 0.000 1.066 120 V CA -2.006 60.266 62.300 -0.047 0.000 0.857 120 V CB 0.823 32.462 31.823 -0.306 0.000 1.099 120 V HN -0.157 nan 8.190 nan 0.000 0.476 121 P HA -0.174 nan 4.420 nan 0.000 0.216 121 P C 1.334 178.652 177.300 0.029 0.000 1.150 121 P CA 1.413 64.536 63.100 0.039 0.000 0.837 121 P CB 0.299 32.017 31.700 0.029 0.000 0.786 122 Q N -1.398 118.398 119.800 -0.007 0.000 2.167 122 Q HA -0.043 4.297 4.340 -0.001 0.000 0.202 122 Q C 1.887 177.851 176.000 -0.060 0.000 0.970 122 Q CA 1.033 56.810 55.803 -0.043 0.000 0.855 122 Q CB -0.331 28.366 28.738 -0.068 0.000 0.911 122 Q HN 0.124 nan 8.270 nan 0.000 0.438 123 V N -1.459 118.444 119.914 -0.019 0.000 3.497 123 V HA 0.107 4.227 4.120 -0.001 0.000 0.272 123 V C -0.635 175.631 176.094 0.287 0.000 1.474 123 V CA 0.041 62.376 62.300 0.060 0.000 1.025 123 V CB 0.586 32.372 31.823 -0.062 0.000 0.820 123 V HN 0.163 nan 8.190 nan 0.000 0.437 124 F N 0.958 120.868 119.950 -0.067 0.000 2.759 124 F HA 0.584 5.111 4.527 -0.001 0.000 0.322 124 F C -0.006 175.745 175.800 -0.082 0.000 1.199 124 F CA -0.664 57.281 58.000 -0.092 0.000 1.272 124 F CB 0.845 39.808 39.000 -0.061 0.000 1.467 124 F HN -0.059 nan 8.300 nan 0.000 0.561 125 V N 0.411 120.377 119.914 0.087 0.000 2.888 125 V HA 0.890 5.010 4.120 -0.001 0.000 0.309 125 V C -0.993 175.117 176.094 0.027 0.000 1.114 125 V CA -0.627 61.699 62.300 0.044 0.000 0.940 125 V CB 1.932 33.797 31.823 0.070 0.000 1.021 125 V HN 0.313 nan 8.190 nan 0.000 0.426 126 A N 3.794 126.623 122.820 0.014 0.000 2.313 126 A HA 0.996 5.315 4.320 -0.001 0.000 0.323 126 A C -0.198 177.439 177.584 0.088 0.000 1.133 126 A CA -0.018 52.042 52.037 0.037 0.000 0.847 126 A CB 1.939 20.945 19.000 0.009 0.000 1.308 126 A HN 1.866 nan 8.150 nan 0.000 0.475 127 S N -0.087 115.683 115.700 0.116 0.000 2.479 127 S HA 0.480 4.950 4.470 -0.001 0.000 0.169 127 S C -0.045 174.647 174.600 0.153 0.000 1.181 127 S CA 0.000 58.288 58.200 0.147 0.000 1.169 127 S CB 0.134 63.406 63.200 0.120 0.000 1.384 127 S HN 1.706 nan 8.310 nan 0.000 0.412 128 G N 1.841 110.765 108.800 0.207 0.000 2.335 128 G HA2 0.474 4.434 3.960 -0.001 0.000 0.268 128 G HA3 0.474 4.434 3.960 -0.001 0.000 0.268 128 G C -0.561 174.410 174.900 0.118 0.000 1.228 128 G CA 0.078 45.284 45.100 0.176 0.000 0.968 128 G HN 0.664 nan 8.290 nan 0.000 0.459 129 D N 0.307 120.768 120.400 0.103 0.000 2.636 129 D HA 0.378 5.018 4.640 -0.001 0.000 0.275 129 D C 0.795 177.147 176.300 0.086 0.000 1.130 129 D CA -0.308 53.747 54.000 0.093 0.000 1.031 129 D CB 1.709 42.583 40.800 0.124 0.000 1.451 129 D HN 0.498 nan 8.370 nan 0.000 0.505 136 D N 0.306 120.897 120.400 0.318 0.000 10.695 136 D HA -0.144 4.496 4.640 -0.001 0.000 0.330 136 D C -1.416 174.745 176.300 -0.232 0.000 3.085 136 D CA 1.175 55.207 54.000 0.054 0.000 2.708 136 D CB -0.457 40.335 40.800 -0.014 0.000 1.181 136 D HN 0.241 nan 8.370 nan 0.000 0.923 137 F N 3.466 123.226 119.950 -0.318 0.000 2.771 137 F HA 0.503 5.031 4.527 0.001 0.000 0.365 137 F C 0.576 175.776 175.800 -1.000 0.000 1.169 137 F CA -0.694 56.903 58.000 -0.671 0.000 1.093 137 F CB 0.798 39.311 39.000 -0.811 0.000 1.363 137 F HN 0.462 nan 8.300 nan 0.000 0.496 138 L N 1.271 122.182 121.223 -0.519 0.000 7.312 138 L HA -0.246 4.094 4.340 -0.001 0.000 0.053 138 L C 1.737 178.489 176.870 -0.198 0.000 1.661 138 L CA 1.730 56.391 54.840 -0.298 0.000 1.520 138 L CB -1.066 40.866 42.059 -0.211 0.000 2.860 138 L HN 0.729 nan 8.230 nan 0.000 1.142 139 G N -0.245 108.484 108.800 -0.119 0.000 3.279 139 G HA2 0.437 4.397 3.960 -0.001 0.000 0.230 139 G HA3 0.437 4.397 3.960 -0.001 0.000 0.230 139 G C -0.261 174.584 174.900 -0.092 0.000 1.230 139 G CA 0.879 45.938 45.100 -0.069 0.000 0.891 139 G HN 0.334 nan 8.290 nan 0.000 0.518 140 L N -2.358 118.750 121.223 -0.192 0.000 2.461 140 L HA 0.621 4.960 4.340 -0.001 0.000 0.242 140 L C 0.014 176.777 176.870 -0.179 0.000 1.143 140 L CA -0.921 53.810 54.840 -0.180 0.000 0.984 140 L CB 0.785 42.715 42.059 -0.215 0.000 1.573 140 L HN -0.101 nan 8.230 nan 0.000 0.404 141 E N -0.931 119.197 120.200 -0.120 0.000 2.573 141 E HA 0.383 4.733 4.350 -0.001 0.000 0.218 141 E C 0.583 177.136 176.600 -0.078 0.000 0.777 141 E CA -0.885 55.496 56.400 -0.032 0.000 0.970 141 E CB 1.125 30.784 29.700 -0.069 0.000 1.666 141 E HN 0.400 nan 8.360 nan 0.000 0.384 142 M N 1.177 120.690 119.600 -0.145 0.000 2.066 142 M HA -0.083 4.396 4.480 -0.001 0.000 0.259 142 M C -0.982 175.259 176.300 -0.098 0.000 1.074 142 M CA 2.154 57.282 55.300 -0.287 0.000 1.114 142 M CB -1.594 30.774 32.600 -0.386 0.000 1.306 142 M HN 0.284 nan 8.290 nan 0.000 0.411 143 P HA -0.115 nan 4.420 nan 0.000 0.217 143 P C 1.179 178.440 177.300 -0.064 0.000 1.154 143 P CA 1.467 64.440 63.100 -0.212 0.000 0.841 143 P CB -0.298 31.210 31.700 -0.319 0.000 0.788 144 Q N -1.013 118.796 119.800 0.015 0.000 2.061 144 Q HA -0.179 4.161 4.340 -0.001 0.000 0.204 144 Q C 2.087 178.193 176.000 0.176 0.000 0.984 144 Q CA 1.515 57.366 55.803 0.080 0.000 0.846 144 Q CB -1.150 27.631 28.738 0.073 0.000 0.902 144 Q HN 0.171 nan 8.270 nan 0.000 0.421 145 W N 0.535 121.818 121.300 -0.029 0.000 2.359 145 W HA -0.128 4.533 4.660 0.002 0.000 0.275 145 W C 1.237 177.752 176.519 -0.007 0.000 1.217 145 W CA 0.974 58.310 57.345 -0.015 0.000 1.196 145 W CB -0.053 29.390 29.460 -0.028 0.000 1.129 145 W HN 0.165 nan 8.180 nan 0.000 0.566 146 L N -1.356 119.960 121.223 0.156 0.000 2.354 146 L HA 0.030 4.369 4.340 -0.001 0.000 0.212 146 L C 2.125 179.184 176.870 0.314 0.000 1.091 146 L CA 0.790 55.737 54.840 0.178 0.000 0.828 146 L CB -0.817 41.395 42.059 0.255 0.000 0.973 146 L HN -0.198 nan 8.230 nan 0.000 0.461 147 L N -0.637 120.696 121.223 0.183 0.000 2.201 147 L HA -0.075 4.265 4.340 -0.001 0.000 0.212 147 L C 2.327 179.271 176.870 0.124 0.000 1.105 147 L CA 1.439 56.379 54.840 0.167 0.000 0.775 147 L CB -0.977 41.148 42.059 0.109 0.000 0.913 147 L HN 0.325 nan 8.230 nan 0.000 0.440 148 G N -0.194 108.658 108.800 0.087 0.000 2.653 148 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.212 148 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.212 148 G C 1.282 176.165 174.900 -0.029 0.000 1.138 148 G CA 1.100 46.219 45.100 0.032 0.000 0.782 148 G HN 0.585 nan 8.290 nan 0.000 0.535 149 I N -5.637 114.907 120.570 -0.043 0.000 4.922 149 I HA 0.357 4.527 4.170 -0.001 0.000 0.331 149 I C 1.783 177.802 176.117 -0.164 0.000 1.260 149 I CA -0.244 60.975 61.300 -0.135 0.000 1.366 149 I CB -0.146 37.639 38.000 -0.359 0.000 1.386 149 I HN -0.085 nan 8.210 nan 0.000 0.483 150 F N 3.065 122.965 119.950 -0.083 0.000 2.325 150 F HA 0.062 4.588 4.527 -0.001 0.000 0.299 150 F C 2.326 178.116 175.800 -0.017 0.000 1.090 150 F CA 1.945 59.904 58.000 -0.068 0.000 1.392 150 F CB 0.114 39.073 39.000 -0.068 0.000 1.053 150 F HN 0.149 nan 8.300 nan 0.000 0.521 151 I N -3.286 117.385 120.570 0.168 0.000 3.941 151 I HA 0.341 4.510 4.170 -0.001 0.000 0.321 151 I C 1.915 178.073 176.117 0.069 0.000 1.284 151 I CA 0.643 62.007 61.300 0.107 0.000 1.226 151 I CB -0.329 37.720 38.000 0.082 0.000 1.045 151 I HN -0.071 nan 8.210 nan 0.000 0.420 152 A N 1.232 124.093 122.820 0.069 0.000 1.843 152 A HA -0.057 4.262 4.320 -0.001 0.000 0.213 152 A C 1.758 179.371 177.584 0.048 0.000 1.202 152 A CA 1.084 53.154 52.037 0.056 0.000 0.607 152 A CB -1.223 17.820 19.000 0.072 0.000 0.847 152 A HN 0.503 nan 8.150 nan 0.000 0.445 153 Y N 0.258 120.464 120.300 -0.157 0.000 2.665 153 Y HA 0.009 4.558 4.550 -0.001 0.000 0.320 153 Y C 1.716 177.490 175.900 -0.210 0.000 1.204 153 Y CA 0.026 57.989 58.100 -0.227 0.000 1.315 153 Y CB -0.117 38.133 38.460 -0.350 0.000 1.033 153 Y HN 0.267 nan 8.280 nan 0.000 0.509 154 L N -0.229 121.004 121.223 0.016 0.000 2.370 154 L HA -0.026 4.313 4.340 -0.001 0.000 0.191 154 L C 2.155 179.040 176.870 0.025 0.000 1.203 154 L CA 1.319 56.175 54.840 0.027 0.000 0.825 154 L CB -0.916 41.186 42.059 0.072 0.000 1.048 154 L HN 0.244 nan 8.230 nan 0.000 0.487 155 I N -0.094 120.488 120.570 0.020 0.000 2.127 155 I HA -0.172 3.998 4.170 -0.001 0.000 0.241 155 I C 1.508 177.627 176.117 0.004 0.000 1.075 155 I CA 1.045 62.352 61.300 0.012 0.000 1.334 155 I CB -1.035 36.969 38.000 0.006 0.000 1.040 155 I HN 0.018 nan 8.210 nan 0.000 0.405 156 V N 1.551 121.450 119.914 -0.025 0.000 2.670 156 V HA 0.369 4.488 4.120 -0.001 0.000 0.344 156 V C 1.070 177.130 176.094 -0.057 0.000 1.648 156 V CA 0.805 63.075 62.300 -0.050 0.000 1.673 156 V CB -1.226 30.545 31.823 -0.087 0.000 1.382 156 V HN 0.670 nan 8.190 nan 0.000 0.503 157 A N -0.426 122.415 122.820 0.035 0.000 2.018 157 A HA 0.135 4.454 4.320 -0.001 0.000 0.165 157 A C 1.359 179.098 177.584 0.258 0.000 1.969 157 A CA 0.689 52.841 52.037 0.192 0.000 1.528 157 A CB 0.019 19.083 19.000 0.108 0.000 1.630 157 A HN 0.179 nan 8.150 nan 0.000 0.325 158 V N 1.262 121.266 119.914 0.150 0.000 2.307 158 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 158 V C 2.520 178.646 176.094 0.052 0.000 1.045 158 V CA 2.274 64.631 62.300 0.095 0.000 1.024 158 V CB -0.802 31.046 31.823 0.041 0.000 0.651 158 V HN 0.576 nan 8.190 nan 0.000 0.449 159 L N -0.053 121.192 121.223 0.036 0.000 1.991 159 L HA -0.249 4.090 4.340 -0.001 0.000 0.221 159 L C 2.325 179.204 176.870 0.015 0.000 1.079 159 L CA 1.985 56.835 54.840 0.016 0.000 0.778 159 L CB -0.720 41.343 42.059 0.008 0.000 0.893 159 L HN 0.278 nan 8.230 nan 0.000 0.437 160 V N -2.285 117.645 119.914 0.026 0.000 2.951 160 V HA -0.087 4.033 4.120 -0.001 0.000 0.255 160 V C 1.984 178.080 176.094 0.002 0.000 1.088 160 V CA 0.740 63.048 62.300 0.014 0.000 1.109 160 V CB 0.171 32.004 31.823 0.018 0.000 0.724 160 V HN 0.198 nan 8.190 nan 0.000 0.471 161 V N 0.567 120.484 119.914 0.005 0.000 2.490 161 V HA 0.207 4.327 4.120 -0.001 0.000 0.238 161 V C 1.270 177.351 176.094 -0.023 0.000 1.056 161 V CA 0.934 63.216 62.300 -0.030 0.000 1.075 161 V CB 0.093 31.861 31.823 -0.091 0.000 0.746 161 V HN 0.536 nan 8.190 nan 0.000 0.479 162 I N 0.000 120.563 120.570 -0.011 0.000 2.984 162 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 162 I CA 0.000 61.288 61.300 -0.021 0.000 1.566 162 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494