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 1fm2_1_A DATA FIRST_RESID 7 DATA SEQUENCE QAPIAAYKPR SNEILWDGYG VPHIYGVDAP SAFYGYGWAQ ARSHGDNILR DATA SEQUENCE LYGEARGKGA EYWGPDYEQT TVWLLTNGVP ERAQQWYAQQ SPDFRANLDA DATA SEQUENCE FAAGINAYAQ QNPDDISPEV RQVLPVSGAD VVAHAHRLXN FLYVASPGRT DATA SEQUENCE LG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.003 176.000 0.005 0.000 1.003 7 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 7 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 8 A N 2.161 124.985 122.820 0.006 0.000 2.316 8 A HA 0.718 5.038 4.320 0.001 0.000 0.284 8 A C -2.044 175.546 177.584 0.010 0.000 1.115 8 A CA -0.777 51.265 52.037 0.008 0.000 0.812 8 A CB -0.432 18.573 19.000 0.008 0.000 1.064 8 A HN 0.379 nan 8.150 nan 0.000 0.489 9 P HA 0.228 nan 4.420 nan 0.000 0.271 9 P C 0.069 177.379 177.300 0.018 0.000 1.238 9 P CA -0.289 62.819 63.100 0.014 0.000 0.794 9 P CB 0.183 31.892 31.700 0.015 0.000 0.959 10 I N -2.041 118.542 120.570 0.021 0.000 2.836 10 I HA 0.367 4.537 4.170 0.001 0.000 0.285 10 I C 0.290 176.427 176.117 0.034 0.000 1.174 10 I CA -1.072 60.244 61.300 0.026 0.000 1.405 10 I CB 0.214 38.231 38.000 0.029 0.000 1.385 10 I HN 0.238 nan 8.210 nan 0.000 0.594 11 A N 4.652 127.493 122.820 0.036 0.000 2.546 11 A HA 0.463 4.784 4.320 0.001 0.000 0.243 11 A C 0.660 178.282 177.584 0.064 0.000 1.063 11 A CA 0.156 52.218 52.037 0.041 0.000 0.757 11 A CB -0.344 18.679 19.000 0.038 0.000 0.991 11 A HN 1.126 nan 8.150 nan 0.000 0.503 12 A N 2.057 124.913 122.820 0.061 0.000 2.366 12 A HA 0.475 4.796 4.320 0.001 0.000 0.249 12 A C -0.157 177.503 177.584 0.127 0.000 1.084 12 A CA -0.164 51.927 52.037 0.089 0.000 0.794 12 A CB 0.026 19.063 19.000 0.062 0.000 1.034 12 A HN 1.092 nan 8.150 nan 0.000 0.491 13 Y N 1.039 121.370 120.300 0.051 0.000 2.304 13 Y HA 0.409 4.959 4.550 0.000 0.000 0.328 13 Y C -0.070 175.869 175.900 0.066 0.000 1.123 13 Y CA -0.395 57.743 58.100 0.063 0.000 1.218 13 Y CB 1.014 39.541 38.460 0.111 0.000 1.207 13 Y HN 0.435 nan 8.280 nan 0.000 0.495 14 K N 8.472 128.454 120.400 -0.697 0.000 2.419 14 K HA 0.285 4.605 4.320 0.001 0.000 0.244 14 K C -2.778 173.414 176.600 -0.680 0.000 1.045 14 K CA -2.013 53.990 56.287 -0.473 0.000 1.004 14 K CB 0.602 32.931 32.500 -0.284 0.000 1.376 14 K HN 0.542 nan 8.250 nan 0.000 0.460 15 P HA 0.134 nan 4.420 nan 0.000 0.267 15 P C 0.021 177.278 177.300 -0.072 0.000 1.209 15 P CA -0.081 62.972 63.100 -0.078 0.000 0.763 15 P CB 0.822 32.675 31.700 0.256 0.000 0.816 16 R N 1.108 121.575 120.500 -0.056 0.000 2.362 16 R HA 0.179 4.520 4.340 0.001 0.000 0.227 16 R C 0.468 176.768 176.300 -0.000 0.000 0.905 16 R CA 0.117 56.195 56.100 -0.037 0.000 1.067 16 R CB 0.306 30.577 30.300 -0.049 0.000 1.078 16 R HN 0.671 nan 8.270 nan 0.000 0.516 17 S N -0.519 115.199 115.700 0.029 0.000 2.567 17 S HA 0.315 4.785 4.470 0.001 0.000 0.270 17 S C -1.337 173.301 174.600 0.063 0.000 1.152 17 S CA -1.212 57.006 58.200 0.031 0.000 0.835 17 S CB 1.541 64.751 63.200 0.017 0.000 1.115 17 S HN -0.058 nan 8.310 nan 0.000 0.459 18 N N 2.466 121.194 118.700 0.047 0.000 2.422 18 N HA 0.459 5.199 4.740 0.001 0.000 0.264 18 N C -0.479 175.064 175.510 0.056 0.000 1.063 18 N CA -0.166 52.923 53.050 0.066 0.000 0.959 18 N CB 0.864 39.370 38.487 0.032 0.000 1.087 18 N HN 0.861 nan 8.380 nan 0.000 0.483 19 E N 1.020 121.279 120.200 0.099 0.000 2.380 19 E HA 0.401 4.751 4.350 0.001 0.000 0.281 19 E C -1.424 175.248 176.600 0.121 0.000 0.999 19 E CA -0.709 55.737 56.400 0.077 0.000 0.800 19 E CB 0.963 30.699 29.700 0.059 0.000 1.228 19 E HN 0.273 nan 8.360 nan 0.000 0.436 20 I N 2.502 123.105 120.570 0.055 0.000 2.354 20 I HA 0.308 4.478 4.170 0.001 0.000 0.292 20 I C -0.522 175.606 176.117 0.019 0.000 0.989 20 I CA -0.976 60.299 61.300 -0.041 0.000 1.188 20 I CB 1.250 39.112 38.000 -0.230 0.000 1.342 20 I HN 0.385 nan 8.210 nan 0.000 0.457 21 L N 5.998 127.260 121.223 0.064 0.000 2.294 21 L HA 0.365 4.706 4.340 0.001 0.000 0.283 21 L C -1.185 175.791 176.870 0.177 0.000 1.015 21 L CA -0.506 54.429 54.840 0.159 0.000 0.831 21 L CB 0.628 42.785 42.059 0.163 0.000 1.217 21 L HN 0.517 nan 8.230 nan 0.000 0.420 22 W N 2.483 123.893 121.300 0.185 0.000 2.351 22 W HA 0.280 4.940 4.660 0.000 0.000 0.311 22 W C 0.588 177.211 176.519 0.173 0.000 1.168 22 W CA -0.418 57.037 57.345 0.183 0.000 1.200 22 W CB 0.786 30.321 29.460 0.125 0.000 1.221 22 W HN 0.460 nan 8.180 nan 0.000 0.519 23 D N 0.406 121.070 120.400 0.440 0.000 2.506 23 D HA 0.252 4.892 4.640 0.001 0.000 0.272 23 D C 1.488 177.924 176.300 0.226 0.000 1.214 23 D CA -0.592 53.592 54.000 0.306 0.000 1.067 23 D CB 0.139 41.146 40.800 0.344 0.000 1.117 23 D HN 0.486 nan 8.370 nan 0.000 0.578 24 G N -1.594 107.276 108.800 0.118 0.000 2.535 24 G HA2 -0.208 3.752 3.960 0.001 0.000 0.218 24 G HA3 -0.208 3.752 3.960 0.001 0.000 0.218 24 G C 0.623 175.385 174.900 -0.229 0.000 1.122 24 G CA 0.450 45.504 45.100 -0.076 0.000 0.769 24 G HN 0.498 nan 8.290 nan 0.000 0.549 25 Y N -0.546 119.824 120.300 0.117 0.000 2.507 25 Y HA 0.367 4.917 4.550 0.000 0.000 0.254 25 Y C 1.843 177.818 175.900 0.125 0.000 1.171 25 Y CA -0.070 58.089 58.100 0.099 0.000 1.238 25 Y CB 0.783 39.296 38.460 0.089 0.000 1.148 25 Y HN 0.209 nan 8.280 nan 0.000 0.525 26 G N 0.425 109.389 108.800 0.273 0.000 2.136 26 G HA2 -0.251 3.709 3.960 0.001 0.000 0.242 26 G HA3 -0.251 3.709 3.960 0.001 0.000 0.242 26 G C -0.317 174.861 174.900 0.463 0.000 0.989 26 G CA 0.115 45.414 45.100 0.332 0.000 0.682 26 G HN 0.096 nan 8.290 nan 0.000 0.522 27 V N 2.916 123.041 119.914 0.352 0.000 2.432 27 V HA 0.458 4.578 4.120 0.001 0.000 0.271 27 V C -1.284 174.784 176.094 -0.043 0.000 1.046 27 V CA -1.225 61.156 62.300 0.136 0.000 0.945 27 V CB 1.522 33.372 31.823 0.046 0.000 0.992 27 V HN 0.280 nan 8.190 nan 0.000 0.471 28 P HA 0.282 nan 4.420 nan 0.000 0.292 28 P C -0.910 176.000 177.300 -0.651 0.000 1.287 28 P CA -0.333 62.287 63.100 -0.800 0.000 0.800 28 P CB 0.738 31.747 31.700 -1.151 0.000 0.945 29 H N 4.144 123.003 119.070 -0.351 0.000 2.691 29 H HA 0.341 4.898 4.556 0.001 0.000 0.281 29 H C 0.218 175.342 175.328 -0.340 0.000 1.121 29 H CA -0.537 55.337 56.048 -0.290 0.000 1.254 29 H CB 0.451 30.169 29.762 -0.075 0.000 1.390 29 H HN 0.333 nan 8.280 nan 0.000 0.491 30 I N 3.972 124.322 120.570 -0.368 0.000 2.337 30 I HA 0.067 4.238 4.170 0.001 0.000 0.291 30 I C -0.432 175.483 176.117 -0.337 0.000 1.046 30 I CA -0.230 60.915 61.300 -0.258 0.000 1.324 30 I CB 0.131 38.002 38.000 -0.216 0.000 1.409 30 I HN 0.317 nan 8.210 nan 0.000 0.494 31 Y N 4.584 124.880 120.300 -0.005 0.000 2.328 31 Y HA 0.682 5.232 4.550 0.001 0.000 0.337 31 Y C 0.671 176.603 175.900 0.053 0.000 0.966 31 Y CA -0.741 57.388 58.100 0.048 0.000 1.136 31 Y CB 2.005 40.521 38.460 0.093 0.000 1.170 31 Y HN 0.577 nan 8.280 nan 0.000 0.470 32 G N 0.496 109.398 108.800 0.170 0.000 2.524 32 G HA2 0.445 4.405 3.960 0.001 0.000 0.310 32 G HA3 0.445 4.405 3.960 0.001 0.000 0.310 32 G C 0.339 175.307 174.900 0.114 0.000 1.279 32 G CA -0.864 44.315 45.100 0.131 0.000 0.974 32 G HN 0.662 nan 8.290 nan 0.000 0.484 33 V N -1.657 118.306 119.914 0.082 0.000 3.217 33 V HA 0.225 4.345 4.120 0.001 0.000 0.264 33 V C 0.342 176.468 176.094 0.053 0.000 1.135 33 V CA 1.370 63.702 62.300 0.054 0.000 1.142 33 V CB -1.475 30.365 31.823 0.029 0.000 0.754 33 V HN 0.747 nan 8.190 nan 0.000 0.484 34 D N -2.802 117.642 120.400 0.073 0.000 2.665 34 D HA 0.660 5.300 4.640 0.001 0.000 0.287 34 D C 0.768 177.144 176.300 0.128 0.000 1.266 34 D CA -0.061 53.987 54.000 0.080 0.000 0.830 34 D CB 1.109 41.945 40.800 0.059 0.000 1.356 34 D HN 0.072 nan 8.370 nan 0.000 0.437 35 A N -0.394 122.514 122.820 0.147 0.000 1.865 35 A HA 0.023 4.343 4.320 0.001 0.000 0.217 35 A C -0.611 177.176 177.584 0.338 0.000 1.191 35 A CA 2.025 54.214 52.037 0.253 0.000 0.623 35 A CB -1.883 17.237 19.000 0.200 0.000 0.826 35 A HN 0.601 nan 8.150 nan 0.000 0.444 36 P HA -0.119 nan 4.420 nan 0.000 0.216 36 P C 1.738 179.205 177.300 0.279 0.000 1.153 36 P CA 1.885 65.096 63.100 0.184 0.000 0.858 36 P CB -0.129 31.620 31.700 0.082 0.000 0.789 37 S N -0.517 115.301 115.700 0.196 0.000 2.370 37 S HA -0.173 4.297 4.470 0.001 0.000 0.226 37 S C 2.060 176.821 174.600 0.268 0.000 1.033 37 S CA 1.471 59.778 58.200 0.178 0.000 1.011 37 S CB -1.135 62.120 63.200 0.093 0.000 0.852 37 S HN 0.153 nan 8.310 nan 0.000 0.457 38 A N 0.809 123.775 122.820 0.243 0.000 1.902 38 A HA -0.024 4.296 4.320 0.001 0.000 0.217 38 A C 1.848 179.561 177.584 0.215 0.000 1.181 38 A CA 1.309 53.441 52.037 0.158 0.000 0.623 38 A CB -0.882 18.148 19.000 0.050 0.000 0.818 38 A HN 0.459 nan 8.150 nan 0.000 0.443 39 F N -1.817 118.285 119.950 0.254 0.000 2.171 39 F HA -0.117 4.410 4.527 0.001 0.000 0.300 39 F C 2.168 178.241 175.800 0.455 0.000 1.090 39 F CA 1.485 59.724 58.000 0.398 0.000 1.293 39 F CB -0.709 38.471 39.000 0.299 0.000 1.013 39 F HN 0.448 nan 8.300 nan 0.000 0.486 40 Y N 0.539 121.077 120.300 0.397 0.000 2.145 40 Y HA -0.109 4.441 4.550 0.000 0.000 0.286 40 Y C 2.503 178.549 175.900 0.243 0.000 1.145 40 Y CA 1.639 59.902 58.100 0.272 0.000 1.148 40 Y CB -0.895 37.687 38.460 0.204 0.000 0.981 40 Y HN -0.006 nan 8.280 nan 0.000 0.507 41 G N -1.145 107.888 108.800 0.388 0.000 2.432 41 G HA2 -0.324 3.636 3.960 0.001 0.000 0.219 41 G HA3 -0.324 3.636 3.960 0.001 0.000 0.219 41 G C 1.678 176.710 174.900 0.221 0.000 1.135 41 G CA 0.861 46.102 45.100 0.234 0.000 0.767 41 G HN 0.647 nan 8.290 nan 0.000 0.550 42 Y N 1.270 121.618 120.300 0.080 0.000 2.242 42 Y HA -0.039 4.511 4.550 0.001 0.000 0.291 42 Y C 2.835 178.749 175.900 0.023 0.000 1.137 42 Y CA 0.713 58.864 58.100 0.085 0.000 1.181 42 Y CB 0.030 38.586 38.460 0.160 0.000 0.989 42 Y HN 0.236 nan 8.280 nan 0.000 0.527 43 G N 0.305 108.998 108.800 -0.179 0.000 2.402 43 G HA2 -0.302 3.659 3.960 0.001 0.000 0.216 43 G HA3 -0.302 3.659 3.960 0.001 0.000 0.216 43 G C 1.409 176.074 174.900 -0.392 0.000 1.162 43 G CA 0.560 45.138 45.100 -0.871 0.000 0.777 43 G HN 0.645 nan 8.290 nan 0.000 0.539 44 W N 1.939 123.024 121.300 -0.358 0.000 2.355 44 W HA -0.055 4.606 4.660 0.001 0.000 0.309 44 W C 2.493 178.913 176.519 -0.164 0.000 1.206 44 W CA 2.091 59.305 57.345 -0.217 0.000 1.284 44 W CB -0.655 28.732 29.460 -0.122 0.000 1.145 44 W HN 0.312 nan 8.180 nan 0.000 0.502 45 A N 0.867 123.871 122.820 0.307 0.000 1.883 45 A HA -0.284 4.036 4.320 0.001 0.000 0.217 45 A C 1.999 179.645 177.584 0.103 0.000 1.186 45 A CA 2.086 54.309 52.037 0.310 0.000 0.624 45 A CB -1.133 17.930 19.000 0.105 0.000 0.822 45 A HN 0.540 nan 8.150 nan 0.000 0.444 46 Q N -0.934 118.839 119.800 -0.043 0.000 2.124 46 Q HA -0.105 4.235 4.340 0.001 0.000 0.202 46 Q C 2.419 178.296 176.000 -0.204 0.000 0.977 46 Q CA 1.224 56.977 55.803 -0.084 0.000 0.850 46 Q CB -0.338 28.303 28.738 -0.161 0.000 0.901 46 Q HN 0.707 nan 8.270 nan 0.000 0.429 47 A N 1.173 123.759 122.820 -0.390 0.000 1.898 47 A HA -0.210 4.111 4.320 0.001 0.000 0.216 47 A C 2.030 179.132 177.584 -0.804 0.000 1.181 47 A CA 1.541 53.268 52.037 -0.517 0.000 0.620 47 A CB -0.396 18.289 19.000 -0.525 0.000 0.819 47 A HN 0.173 nan 8.150 nan 0.000 0.442 48 R N 0.512 120.320 120.500 -1.154 0.000 2.070 48 R HA -0.080 4.261 4.340 0.001 0.000 0.233 48 R C 2.113 178.144 176.300 -0.449 0.000 1.137 48 R CA 2.590 58.040 56.100 -1.084 0.000 0.945 48 R CB -0.769 29.158 30.300 -0.622 0.000 0.845 48 R HN 0.398 nan 8.270 nan 0.000 0.430 49 S N -0.697 114.844 115.700 -0.266 0.000 2.414 49 S HA 0.025 4.495 4.470 0.001 0.000 0.227 49 S C 0.504 174.754 174.600 -0.584 0.000 1.022 49 S CA 0.768 58.781 58.200 -0.311 0.000 0.958 49 S CB 0.023 63.155 63.200 -0.112 0.000 0.797 49 S HN 0.482 nan 8.310 nan 0.000 0.493 50 H N -0.824 118.164 119.070 -0.136 0.000 2.904 50 H HA 0.261 4.817 4.556 0.000 0.000 0.242 50 H C 1.656 176.882 175.328 -0.169 0.000 1.193 50 H CA 0.198 56.172 56.048 -0.124 0.000 0.946 50 H CB -0.077 29.628 29.762 -0.094 0.000 2.135 50 H HN 0.362 nan 8.280 nan 0.000 0.652 51 G N 1.253 109.973 108.800 -0.134 0.000 2.513 51 G HA2 -0.306 3.654 3.960 0.001 0.000 0.219 51 G HA3 -0.306 3.654 3.960 0.001 0.000 0.219 51 G C 1.327 176.154 174.900 -0.121 0.000 1.160 51 G CA 1.152 46.161 45.100 -0.152 0.000 0.767 51 G HN 0.270 nan 8.290 nan 0.000 0.571 52 D N 0.845 121.191 120.400 -0.091 0.000 2.092 52 D HA -0.099 4.542 4.640 0.001 0.000 0.193 52 D C 2.382 178.614 176.300 -0.114 0.000 0.994 52 D CA 0.990 54.936 54.000 -0.091 0.000 0.828 52 D CB -0.312 40.441 40.800 -0.079 0.000 0.963 52 D HN 0.177 nan 8.370 nan 0.000 0.450 53 N N 0.353 118.997 118.700 -0.094 0.000 2.270 53 N HA -0.019 4.721 4.740 0.001 0.000 0.181 53 N C 2.080 177.496 175.510 -0.157 0.000 1.016 53 N CA 0.215 53.201 53.050 -0.107 0.000 0.870 53 N CB -0.054 38.400 38.487 -0.055 0.000 0.979 53 N HN 0.293 nan 8.380 nan 0.000 0.431 54 I N 0.787 121.232 120.570 -0.209 0.000 2.202 54 I HA -0.201 3.969 4.170 0.001 0.000 0.242 54 I C 2.005 177.845 176.117 -0.461 0.000 1.091 54 I CA 0.797 61.856 61.300 -0.401 0.000 1.368 54 I CB -0.171 37.555 38.000 -0.457 0.000 1.058 54 I HN 0.042 nan 8.210 nan 0.000 0.410 55 L N 0.211 121.266 121.223 -0.281 0.000 2.083 55 L HA -0.218 4.122 4.340 0.001 0.000 0.209 55 L C 2.751 179.671 176.870 0.083 0.000 1.083 55 L CA 1.268 56.045 54.840 -0.105 0.000 0.752 55 L CB -0.542 41.492 42.059 -0.042 0.000 0.899 55 L HN 0.221 nan 8.230 nan 0.000 0.433 56 R N 0.480 120.967 120.500 -0.022 0.000 2.073 56 R HA -0.150 4.191 4.340 0.001 0.000 0.234 56 R C 2.330 178.702 176.300 0.119 0.000 1.134 56 R CA 1.332 57.378 56.100 -0.090 0.000 0.952 56 R CB -0.196 29.869 30.300 -0.392 0.000 0.850 56 R HN 0.250 nan 8.270 nan 0.000 0.433 57 L N -0.528 120.725 121.223 0.051 0.000 2.046 57 L HA -0.201 4.139 4.340 0.001 0.000 0.208 57 L C 2.228 179.299 176.870 0.334 0.000 1.077 57 L CA 1.035 55.956 54.840 0.136 0.000 0.747 57 L CB -0.532 41.466 42.059 -0.102 0.000 0.896 57 L HN 0.255 nan 8.230 nan 0.000 0.432 58 Y N 0.400 120.747 120.300 0.080 0.000 2.224 58 Y HA -0.128 4.423 4.550 0.000 0.000 0.289 58 Y C 2.544 178.573 175.900 0.216 0.000 1.146 58 Y CA 0.809 58.995 58.100 0.142 0.000 1.182 58 Y CB -1.422 37.106 38.460 0.113 0.000 0.983 58 Y HN 0.111 nan 8.280 nan 0.000 0.524 59 G N -0.330 108.773 108.800 0.505 0.000 2.418 59 G HA2 -0.224 3.737 3.960 0.001 0.000 0.217 59 G HA3 -0.224 3.737 3.960 0.001 0.000 0.217 59 G C 1.588 176.683 174.900 0.326 0.000 1.158 59 G CA 0.882 46.296 45.100 0.523 0.000 0.771 59 G HN 0.412 nan 8.290 nan 0.000 0.545 60 E N 0.564 121.018 120.200 0.424 0.000 2.072 60 E HA -0.014 4.336 4.350 0.001 0.000 0.191 60 E C 2.898 179.609 176.600 0.185 0.000 0.985 60 E CA 0.681 57.269 56.400 0.314 0.000 0.801 60 E CB -0.186 29.736 29.700 0.370 0.000 0.750 60 E HN 0.403 nan 8.360 nan 0.000 0.452 61 A N 1.394 124.341 122.820 0.212 0.000 2.070 61 A HA -0.154 4.166 4.320 0.001 0.000 0.220 61 A C 1.954 179.562 177.584 0.041 0.000 1.159 61 A CA 0.951 53.068 52.037 0.133 0.000 0.656 61 A CB -0.325 18.787 19.000 0.187 0.000 0.800 61 A HN 0.071 nan 8.150 nan 0.000 0.453 62 R N -1.575 118.949 120.500 0.039 0.000 2.276 62 R HA 0.124 4.464 4.340 0.001 0.000 0.203 62 R C 1.297 177.545 176.300 -0.088 0.000 1.017 62 R CA 0.575 56.658 56.100 -0.028 0.000 1.010 62 R CB -0.124 30.163 30.300 -0.022 0.000 0.900 62 R HN 0.695 nan 8.270 nan 0.000 0.469 63 G N 1.345 110.098 108.800 -0.077 0.000 2.136 63 G HA2 -0.280 3.681 3.960 0.001 0.000 0.242 63 G HA3 -0.280 3.681 3.960 0.001 0.000 0.242 63 G C 0.384 175.173 174.900 -0.186 0.000 0.989 63 G CA 0.161 45.199 45.100 -0.103 0.000 0.682 63 G HN 0.313 nan 8.290 nan 0.000 0.522 64 K N 0.075 120.286 120.400 -0.314 0.000 2.514 64 K HA 0.323 4.643 4.320 0.001 0.000 0.207 64 K C 2.219 178.385 176.600 -0.723 0.000 1.035 64 K CA 0.221 56.116 56.287 -0.655 0.000 1.113 64 K CB 0.555 32.348 32.500 -1.179 0.000 0.846 64 K HN 0.270 nan 8.250 nan 0.000 0.491 65 G N 1.553 110.211 108.800 -0.237 0.000 2.421 65 G HA2 -0.295 3.666 3.960 0.001 0.000 0.216 65 G HA3 -0.295 3.666 3.960 0.001 0.000 0.216 65 G C 1.545 176.441 174.900 -0.007 0.000 1.171 65 G CA 1.066 46.187 45.100 0.035 0.000 0.775 65 G HN 0.338 nan 8.290 nan 0.000 0.543 66 A N 0.550 123.376 122.820 0.010 0.000 1.902 66 A HA -0.043 4.277 4.320 0.001 0.000 0.217 66 A C 2.166 179.702 177.584 -0.080 0.000 1.181 66 A CA 2.072 54.128 52.037 0.031 0.000 0.623 66 A CB -0.457 18.556 19.000 0.023 0.000 0.818 66 A HN 0.504 nan 8.150 nan 0.000 0.443 67 E N -1.195 118.872 120.200 -0.222 0.000 2.047 67 E HA -0.189 4.161 4.350 0.001 0.000 0.191 67 E C 1.817 178.293 176.600 -0.206 0.000 0.987 67 E CA 1.298 57.561 56.400 -0.228 0.000 0.799 67 E CB -0.266 29.238 29.700 -0.326 0.000 0.752 67 E HN 0.825 nan 8.360 nan 0.000 0.449 68 Y N -1.819 118.134 120.300 -0.579 0.000 2.243 68 Y HA -0.135 4.415 4.550 0.000 0.000 0.293 68 Y C 1.562 176.872 175.900 -0.983 0.000 1.124 68 Y CA 0.034 57.524 58.100 -1.017 0.000 1.159 68 Y CB 0.174 37.432 38.460 -2.002 0.000 1.008 68 Y HN 0.259 nan 8.280 nan 0.000 0.527 69 W N -0.122 121.162 121.300 -0.027 0.000 2.714 69 W HA 0.483 5.143 4.660 0.000 0.000 0.353 69 W C 0.681 177.220 176.519 0.032 0.000 0.999 69 W CA 0.652 57.928 57.345 -0.116 0.000 1.629 69 W CB 0.074 29.212 29.460 -0.538 0.000 1.106 69 W HN 0.155 nan 8.180 nan 0.000 0.545 70 G N 1.137 110.054 108.800 0.195 0.000 2.610 70 G HA2 -0.240 3.720 3.960 0.001 0.000 0.304 70 G HA3 -0.240 3.720 3.960 0.001 0.000 0.304 70 G C -1.840 173.203 174.900 0.238 0.000 1.309 70 G CA -0.485 44.731 45.100 0.193 0.000 0.906 70 G HN -0.204 nan 8.290 nan 0.000 0.521 71 P HA -0.055 nan 4.420 nan 0.000 0.217 71 P C 1.162 178.538 177.300 0.127 0.000 1.151 71 P CA 1.954 65.128 63.100 0.123 0.000 0.849 71 P CB -0.129 31.621 31.700 0.083 0.000 0.787 72 D N -2.962 117.534 120.400 0.160 0.000 2.309 72 D HA -0.141 4.499 4.640 0.001 0.000 0.212 72 D C 0.759 176.984 176.300 -0.126 0.000 0.968 72 D CA 1.097 55.105 54.000 0.015 0.000 0.882 72 D CB -0.455 40.343 40.800 -0.003 0.000 0.918 72 D HN 0.365 nan 8.370 nan 0.000 0.503 73 Y N -0.615 119.753 120.300 0.114 0.000 2.557 73 Y HA 0.242 4.793 4.550 0.000 0.000 0.247 73 Y C 1.753 177.712 175.900 0.099 0.000 1.164 73 Y CA -0.441 57.741 58.100 0.136 0.000 1.218 73 Y CB 0.238 38.853 38.460 0.258 0.000 1.210 73 Y HN -0.084 nan 8.280 nan 0.000 0.529 74 E N 0.669 120.978 120.200 0.183 0.000 2.106 74 E HA -0.220 4.130 4.350 0.001 0.000 0.192 74 E C 1.529 178.183 176.600 0.090 0.000 0.984 74 E CA 1.367 57.836 56.400 0.115 0.000 0.806 74 E CB 0.181 29.930 29.700 0.083 0.000 0.750 74 E HN 0.550 nan 8.360 nan 0.000 0.458 75 Q N -0.356 119.484 119.800 0.067 0.000 2.084 75 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 75 Q C 2.187 178.252 176.000 0.108 0.000 0.978 75 Q CA 2.041 57.880 55.803 0.060 0.000 0.844 75 Q CB -0.023 28.719 28.738 0.007 0.000 0.898 75 Q HN 0.247 nan 8.270 nan 0.000 0.426 76 T N 0.094 114.715 114.554 0.112 0.000 2.821 76 T HA -0.111 4.239 4.350 0.001 0.000 0.267 76 T C 1.887 176.700 174.700 0.188 0.000 1.046 76 T CA 1.541 63.746 62.100 0.176 0.000 1.139 76 T CB -0.285 68.680 68.868 0.161 0.000 0.871 76 T HN 0.316 nan 8.240 nan 0.000 0.454 77 T N 1.853 116.490 114.554 0.137 0.000 2.708 77 T HA -0.083 4.267 4.350 0.001 0.000 0.266 77 T C 2.157 176.884 174.700 0.045 0.000 1.037 77 T CA 1.016 63.159 62.100 0.071 0.000 1.146 77 T CB -0.477 68.417 68.868 0.044 0.000 0.865 77 T HN 0.158 nan 8.240 nan 0.000 0.435 78 V N 0.785 120.744 119.914 0.076 0.000 2.407 78 V HA -0.143 3.977 4.120 0.001 0.000 0.248 78 V C 2.013 178.162 176.094 0.091 0.000 1.055 78 V CA 1.351 63.689 62.300 0.064 0.000 1.049 78 V CB -0.660 31.211 31.823 0.080 0.000 0.662 78 V HN 0.682 nan 8.190 nan 0.000 0.455 79 W N 0.386 121.656 121.300 -0.050 0.000 2.381 79 W HA -0.127 4.534 4.660 0.000 0.000 0.301 79 W C 1.986 178.414 176.519 -0.153 0.000 1.205 79 W CA 1.374 58.680 57.345 -0.066 0.000 1.285 79 W CB -0.092 29.349 29.460 -0.031 0.000 1.133 79 W HN 0.236 nan 8.180 nan 0.000 0.521 80 L N 0.397 121.507 121.223 -0.189 0.000 2.109 80 L HA -0.199 4.141 4.340 0.001 0.000 0.207 80 L C 2.624 179.259 176.870 -0.392 0.000 1.086 80 L CA 0.700 55.293 54.840 -0.412 0.000 0.760 80 L CB -0.953 40.996 42.059 -0.183 0.000 0.910 80 L HN -0.025 nan 8.230 nan 0.000 0.437 81 L N -0.725 120.359 121.223 -0.231 0.000 2.056 81 L HA -0.151 4.189 4.340 0.001 0.000 0.207 81 L C 2.614 179.351 176.870 -0.222 0.000 1.078 81 L CA 1.355 56.078 54.840 -0.195 0.000 0.749 81 L CB -0.792 41.196 42.059 -0.119 0.000 0.901 81 L HN 0.230 nan 8.230 nan 0.000 0.433 82 T N -0.532 113.890 114.554 -0.220 0.000 2.833 82 T HA -0.130 4.221 4.350 0.001 0.000 0.269 82 T C 1.483 176.003 174.700 -0.300 0.000 1.054 82 T CA 1.097 63.074 62.100 -0.205 0.000 1.135 82 T CB -0.198 68.584 68.868 -0.143 0.000 0.869 82 T HN 0.268 nan 8.240 nan 0.000 0.466 83 N N 0.484 118.875 118.700 -0.515 0.000 2.314 83 N HA 0.126 4.867 4.740 0.001 0.000 0.200 83 N C 1.260 176.472 175.510 -0.497 0.000 1.135 83 N CA 0.390 53.070 53.050 -0.616 0.000 0.835 83 N CB 0.257 38.001 38.487 -1.238 0.000 0.989 83 N HN 0.507 nan 8.380 nan 0.000 0.478 84 G N 0.877 109.460 108.800 -0.362 0.000 2.321 84 G HA2 -0.284 3.676 3.960 0.001 0.000 0.287 84 G HA3 -0.284 3.676 3.960 0.001 0.000 0.287 84 G C 1.129 175.864 174.900 -0.275 0.000 1.018 84 G CA 0.619 45.564 45.100 -0.257 0.000 0.855 84 G HN 0.229 nan 8.290 nan 0.000 0.507 85 V N 1.348 121.024 119.914 -0.397 0.000 2.295 85 V HA -0.136 3.984 4.120 0.001 0.000 0.246 85 V C 1.141 177.134 176.094 -0.169 0.000 1.049 85 V CA 2.500 64.606 62.300 -0.324 0.000 1.024 85 V CB -0.869 30.638 31.823 -0.526 0.000 0.648 85 V HN 0.495 nan 8.190 nan 0.000 0.447 86 P HA -0.216 nan 4.420 nan 0.000 0.215 86 P C 1.560 178.798 177.300 -0.103 0.000 1.153 86 P CA 1.750 64.784 63.100 -0.110 0.000 0.853 86 P CB 0.113 31.750 31.700 -0.105 0.000 0.788 87 E N 0.148 120.278 120.200 -0.115 0.000 2.072 87 E HA -0.176 4.174 4.350 0.001 0.000 0.190 87 E C 2.445 178.976 176.600 -0.114 0.000 0.982 87 E CA 0.501 56.845 56.400 -0.094 0.000 0.803 87 E CB -0.191 29.457 29.700 -0.085 0.000 0.755 87 E HN -0.025 nan 8.360 nan 0.000 0.453 88 R N 0.077 120.467 120.500 -0.184 0.000 2.120 88 R HA -0.113 4.228 4.340 0.001 0.000 0.234 88 R C 2.161 178.201 176.300 -0.433 0.000 1.123 88 R CA 1.177 57.080 56.100 -0.328 0.000 0.975 88 R CB -0.222 29.796 30.300 -0.471 0.000 0.866 88 R HN 0.199 nan 8.270 nan 0.000 0.446 89 A N 0.621 123.269 122.820 -0.287 0.000 1.933 89 A HA -0.177 4.144 4.320 0.001 0.000 0.218 89 A C 1.996 179.599 177.584 0.030 0.000 1.175 89 A CA 1.126 53.077 52.037 -0.143 0.000 0.628 89 A CB -0.351 18.620 19.000 -0.047 0.000 0.814 89 A HN 0.341 nan 8.150 nan 0.000 0.444 90 Q N -0.256 119.548 119.800 0.007 0.000 2.124 90 Q HA -0.217 4.124 4.340 0.001 0.000 0.202 90 Q C 2.166 178.264 176.000 0.163 0.000 0.977 90 Q CA 1.871 57.720 55.803 0.077 0.000 0.850 90 Q CB -0.430 28.322 28.738 0.023 0.000 0.901 90 Q HN 0.843 nan 8.270 nan 0.000 0.429 91 Q N -0.954 118.910 119.800 0.106 0.000 2.016 91 Q HA -0.158 4.182 4.340 0.001 0.000 0.200 91 Q C 1.924 178.098 176.000 0.290 0.000 0.978 91 Q CA 1.182 57.081 55.803 0.159 0.000 0.833 91 Q CB -0.164 28.644 28.738 0.117 0.000 0.895 91 Q HN 0.382 nan 8.270 nan 0.000 0.427 92 W N -0.146 121.168 121.300 0.023 0.000 2.342 92 W HA -0.211 4.450 4.660 0.001 0.000 0.297 92 W C 2.157 178.714 176.519 0.063 0.000 1.213 92 W CA 0.751 58.102 57.345 0.011 0.000 1.251 92 W CB -1.144 28.298 29.460 -0.029 0.000 1.136 92 W HN 0.270 nan 8.180 nan 0.000 0.526 93 Y N 0.959 121.399 120.300 0.234 0.000 2.145 93 Y HA -0.157 4.393 4.550 0.000 0.000 0.286 93 Y C 2.412 178.377 175.900 0.108 0.000 1.145 93 Y CA 2.723 60.913 58.100 0.149 0.000 1.148 93 Y CB -0.887 37.636 38.460 0.105 0.000 0.981 93 Y HN -0.123 nan 8.280 nan 0.000 0.507 94 A N 0.040 122.926 122.820 0.109 0.000 1.972 94 A HA -0.206 4.115 4.320 0.001 0.000 0.219 94 A C 1.999 179.556 177.584 -0.046 0.000 1.169 94 A CA 1.715 53.748 52.037 -0.005 0.000 0.635 94 A CB -0.636 18.426 19.000 0.103 0.000 0.810 94 A HN 0.695 nan 8.150 nan 0.000 0.446 95 Q N -0.140 119.667 119.800 0.010 0.000 2.482 95 Q HA 0.010 4.350 4.340 0.001 0.000 0.209 95 Q C 0.118 176.080 176.000 -0.064 0.000 0.961 95 Q CA 0.036 55.828 55.803 -0.018 0.000 0.945 95 Q CB 0.098 28.839 28.738 0.005 0.000 1.012 95 Q HN 0.596 nan 8.270 nan 0.000 0.515 96 Q N 0.899 120.648 119.800 -0.085 0.000 2.454 96 Q HA 0.077 4.417 4.340 0.001 0.000 0.247 96 Q C 0.227 176.187 176.000 -0.066 0.000 1.028 96 Q CA 0.077 55.841 55.803 -0.066 0.000 0.910 96 Q CB 0.890 29.597 28.738 -0.053 0.000 1.276 96 Q HN 0.215 nan 8.270 nan 0.000 0.489 97 S N 0.661 116.345 115.700 -0.026 0.000 2.585 97 S HA 0.153 4.623 4.470 0.001 0.000 0.273 97 S C -1.826 172.763 174.600 -0.018 0.000 1.339 97 S CA -1.053 57.133 58.200 -0.022 0.000 1.028 97 S CB 0.728 63.923 63.200 -0.009 0.000 0.906 97 S HN 0.289 nan 8.310 nan 0.000 0.528 98 P HA -0.129 nan 4.420 nan 0.000 0.215 98 P C 0.929 178.212 177.300 -0.028 0.000 1.157 98 P CA 1.332 64.410 63.100 -0.037 0.000 0.874 98 P CB -0.004 31.680 31.700 -0.025 0.000 0.790 99 D N -1.471 118.928 120.400 -0.001 0.000 2.092 99 D HA -0.171 4.469 4.640 0.001 0.000 0.193 99 D C 1.806 178.096 176.300 -0.016 0.000 0.994 99 D CA 1.182 55.184 54.000 0.002 0.000 0.828 99 D CB -0.871 39.949 40.800 0.033 0.000 0.963 99 D HN 0.127 nan 8.370 nan 0.000 0.450 100 F N 1.456 121.333 119.950 -0.122 0.000 2.234 100 F HA -0.040 4.487 4.527 0.000 0.000 0.299 100 F C 2.446 178.146 175.800 -0.168 0.000 1.087 100 F CA 0.842 58.743 58.000 -0.165 0.000 1.340 100 F CB -0.027 38.897 39.000 -0.127 0.000 1.031 100 F HN -0.226 nan 8.300 nan 0.000 0.500 101 R N 0.189 120.631 120.500 -0.097 0.000 2.120 101 R HA -0.122 4.218 4.340 0.001 0.000 0.234 101 R C 2.210 178.420 176.300 -0.149 0.000 1.123 101 R CA 1.210 57.206 56.100 -0.174 0.000 0.975 101 R CB -0.444 29.699 30.300 -0.262 0.000 0.866 101 R HN 0.278 nan 8.270 nan 0.000 0.446 102 A N 0.843 123.574 122.820 -0.148 0.000 2.015 102 A HA -0.119 4.202 4.320 0.001 0.000 0.219 102 A C 1.585 179.061 177.584 -0.179 0.000 1.163 102 A CA 1.326 53.302 52.037 -0.102 0.000 0.646 102 A CB -0.363 18.594 19.000 -0.072 0.000 0.806 102 A HN 0.391 nan 8.150 nan 0.000 0.448 103 N N 0.206 118.636 118.700 -0.450 0.000 2.216 103 N HA -0.023 4.717 4.740 0.001 0.000 0.183 103 N C 1.635 176.851 175.510 -0.489 0.000 1.017 103 N CA 1.112 53.690 53.050 -0.786 0.000 0.861 103 N CB -0.431 36.952 38.487 -1.839 0.000 0.986 103 N HN 0.490 nan 8.380 nan 0.000 0.428 104 L N 0.985 121.951 121.223 -0.429 0.000 2.093 104 L HA -0.132 4.209 4.340 0.001 0.000 0.208 104 L C 1.597 178.569 176.870 0.170 0.000 1.085 104 L CA 1.016 55.814 54.840 -0.069 0.000 0.755 104 L CB -0.337 41.728 42.059 0.009 0.000 0.904 104 L HN 0.017 nan 8.230 nan 0.000 0.435 105 D N 0.340 120.825 120.400 0.141 0.000 2.144 105 D HA -0.140 4.501 4.640 0.001 0.000 0.200 105 D C 2.245 178.677 176.300 0.221 0.000 0.978 105 D CA 1.491 55.608 54.000 0.195 0.000 0.833 105 D CB 0.012 40.912 40.800 0.167 0.000 0.961 105 D HN 0.307 nan 8.370 nan 0.000 0.470 106 A N 0.333 123.284 122.820 0.218 0.000 1.930 106 A HA -0.148 4.172 4.320 0.001 0.000 0.217 106 A C 2.069 179.907 177.584 0.424 0.000 1.175 106 A CA 0.798 53.035 52.037 0.333 0.000 0.627 106 A CB -0.882 18.301 19.000 0.306 0.000 0.815 106 A HN 0.217 nan 8.150 nan 0.000 0.443 107 F N 0.975 121.081 119.950 0.260 0.000 2.102 107 F HA -0.063 4.464 4.527 0.000 0.000 0.298 107 F C 2.543 178.449 175.800 0.175 0.000 1.105 107 F CA 1.296 59.449 58.000 0.254 0.000 1.239 107 F CB -0.451 38.720 39.000 0.284 0.000 0.991 107 F HN 0.240 nan 8.300 nan 0.000 0.474 108 A N 0.256 123.258 122.820 0.305 0.000 1.933 108 A HA -0.061 4.259 4.320 0.001 0.000 0.218 108 A C 2.370 180.010 177.584 0.094 0.000 1.175 108 A CA 1.708 53.856 52.037 0.185 0.000 0.628 108 A CB -1.543 17.587 19.000 0.217 0.000 0.814 108 A HN 0.500 nan 8.150 nan 0.000 0.444 109 A N -0.485 122.434 122.820 0.164 0.000 1.933 109 A HA 0.140 4.460 4.320 0.001 0.000 0.218 109 A C 2.371 180.003 177.584 0.079 0.000 1.175 109 A CA 1.827 53.991 52.037 0.212 0.000 0.628 109 A CB -1.280 17.943 19.000 0.370 0.000 0.814 109 A HN 0.703 nan 8.150 nan 0.000 0.444 110 G N 0.028 108.714 108.800 -0.191 0.000 2.418 110 G HA2 -0.175 3.785 3.960 0.001 0.000 0.217 110 G HA3 -0.175 3.785 3.960 0.001 0.000 0.217 110 G C 1.511 176.232 174.900 -0.299 0.000 1.158 110 G CA 1.099 45.791 45.100 -0.681 0.000 0.771 110 G HN 0.480 nan 8.290 nan 0.000 0.545 111 I N 0.987 121.394 120.570 -0.273 0.000 2.252 111 I HA -0.152 4.019 4.170 0.001 0.000 0.245 111 I C 2.433 178.486 176.117 -0.106 0.000 1.102 111 I CA 0.759 61.923 61.300 -0.226 0.000 1.385 111 I CB -0.184 37.682 38.000 -0.222 0.000 1.064 111 I HN 0.083 nan 8.210 nan 0.000 0.414 112 N N 1.223 119.900 118.700 -0.039 0.000 2.142 112 N HA -0.104 4.636 4.740 0.001 0.000 0.186 112 N C 1.928 177.444 175.510 0.010 0.000 1.023 112 N CA 1.545 54.597 53.050 0.003 0.000 0.852 112 N CB -0.354 38.163 38.487 0.052 0.000 0.998 112 N HN 0.328 nan 8.380 nan 0.000 0.424 113 A N 0.473 123.336 122.820 0.073 0.000 1.902 113 A HA -0.186 4.134 4.320 0.001 0.000 0.217 113 A C 2.156 179.728 177.584 -0.020 0.000 1.181 113 A CA 1.071 53.222 52.037 0.191 0.000 0.623 113 A CB -0.968 18.319 19.000 0.479 0.000 0.818 113 A HN 0.396 nan 8.150 nan 0.000 0.443 114 Y N 0.645 120.654 120.300 -0.485 0.000 2.145 114 Y HA -0.099 4.451 4.550 0.000 0.000 0.286 114 Y C 2.631 178.197 175.900 -0.558 0.000 1.145 114 Y CA 1.370 58.792 58.100 -1.130 0.000 1.148 114 Y CB -0.527 37.187 38.460 -1.245 0.000 0.981 114 Y HN 0.299 nan 8.280 nan 0.000 0.507 115 A N -0.112 122.521 122.820 -0.312 0.000 1.933 115 A HA -0.250 4.071 4.320 0.001 0.000 0.218 115 A C 2.132 179.571 177.584 -0.242 0.000 1.175 115 A CA 1.855 53.742 52.037 -0.251 0.000 0.628 115 A CB -0.853 18.085 19.000 -0.103 0.000 0.814 115 A HN 0.580 nan 8.150 nan 0.000 0.444 116 Q N -0.415 119.286 119.800 -0.166 0.000 2.050 116 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 116 Q C 2.077 178.009 176.000 -0.113 0.000 0.980 116 Q CA 2.362 58.111 55.803 -0.091 0.000 0.840 116 Q CB -0.378 28.358 28.738 -0.004 0.000 0.898 116 Q HN 0.615 nan 8.270 nan 0.000 0.424 117 Q N -0.150 119.557 119.800 -0.155 0.000 2.389 117 Q HA 0.085 4.425 4.340 0.001 0.000 0.204 117 Q C -0.356 175.495 176.000 -0.248 0.000 0.944 117 Q CA 0.822 56.557 55.803 -0.112 0.000 0.908 117 Q CB 0.436 29.222 28.738 0.080 0.000 1.002 117 Q HN 0.363 nan 8.270 nan 0.000 0.493 118 N N 0.527 118.944 118.700 -0.471 0.000 2.672 118 N HA 0.158 4.898 4.740 0.001 0.000 0.295 118 N C -2.402 172.890 175.510 -0.363 0.000 1.924 118 N CA -0.828 51.928 53.050 -0.491 0.000 0.851 118 N CB 1.476 39.417 38.487 -0.911 0.000 1.281 118 N HN 0.217 nan 8.380 nan 0.000 0.494 119 P HA -0.146 nan 4.420 nan 0.000 0.221 119 P C 0.778 178.007 177.300 -0.118 0.000 1.145 119 P CA 1.263 64.272 63.100 -0.152 0.000 0.795 119 P CB 0.292 31.928 31.700 -0.107 0.000 0.775 120 D N -0.275 120.056 120.400 -0.115 0.000 2.312 120 D HA -0.139 4.502 4.640 0.001 0.000 0.211 120 D C 1.019 177.274 176.300 -0.074 0.000 0.964 120 D CA 0.715 54.666 54.000 -0.082 0.000 0.877 120 D CB -0.843 39.915 40.800 -0.071 0.000 0.924 120 D HN 0.123 nan 8.370 nan 0.000 0.515 121 D N 0.203 120.549 120.400 -0.091 0.000 2.340 121 D HA 0.051 4.692 4.640 0.001 0.000 0.220 121 D C 0.398 176.683 176.300 -0.026 0.000 1.039 121 D CA 0.042 54.017 54.000 -0.042 0.000 0.866 121 D CB 0.739 41.549 40.800 0.017 0.000 0.913 121 D HN 0.268 nan 8.370 nan 0.000 0.523 122 I N 1.209 121.749 120.570 -0.049 0.000 2.312 122 I HA 0.063 4.234 4.170 0.001 0.000 0.290 122 I C 0.798 176.890 176.117 -0.041 0.000 1.008 122 I CA -0.720 60.555 61.300 -0.042 0.000 1.226 122 I CB 0.935 38.903 38.000 -0.053 0.000 1.371 122 I HN -0.265 nan 8.210 nan 0.000 0.468 123 S N 8.273 123.950 115.700 -0.039 0.000 2.563 123 S HA 0.072 4.542 4.470 0.001 0.000 0.294 123 S C -1.189 173.398 174.600 -0.021 0.000 1.279 123 S CA -0.591 57.588 58.200 -0.034 0.000 1.069 123 S CB 0.636 63.809 63.200 -0.045 0.000 0.828 123 S HN 0.397 nan 8.310 nan 0.000 0.497 124 P HA -0.165 nan 4.420 nan 0.000 0.216 124 P C 1.055 178.366 177.300 0.018 0.000 1.157 124 P CA 1.469 64.565 63.100 -0.007 0.000 0.880 124 P CB 0.075 31.772 31.700 -0.005 0.000 0.791 125 E N -0.875 119.353 120.200 0.047 0.000 2.204 125 E HA -0.114 4.236 4.350 0.001 0.000 0.195 125 E C 1.477 178.237 176.600 0.266 0.000 0.990 125 E CA 1.325 57.815 56.400 0.149 0.000 0.821 125 E CB -0.240 29.534 29.700 0.123 0.000 0.750 125 E HN 0.242 nan 8.360 nan 0.000 0.477 126 V N -2.589 117.405 119.914 0.133 0.000 3.578 126 V HA 0.180 4.300 4.120 0.001 0.000 0.290 126 V C 1.554 177.662 176.094 0.024 0.000 1.376 126 V CA 0.045 62.441 62.300 0.161 0.000 1.083 126 V CB 0.057 31.931 31.823 0.085 0.000 0.911 126 V HN 0.025 nan 8.190 nan 0.000 0.433 127 R N 1.853 122.341 120.500 -0.020 0.000 2.120 127 R HA -0.144 4.196 4.340 0.001 0.000 0.234 127 R C 2.340 178.574 176.300 -0.110 0.000 1.123 127 R CA 1.909 57.974 56.100 -0.058 0.000 0.975 127 R CB -0.327 29.941 30.300 -0.053 0.000 0.866 127 R HN 0.868 nan 8.270 nan 0.000 0.446 128 Q N 0.380 120.067 119.800 -0.187 0.000 2.500 128 Q HA -0.053 4.287 4.340 0.001 0.000 0.213 128 Q C 1.498 177.244 176.000 -0.423 0.000 0.974 128 Q CA 1.066 56.678 55.803 -0.319 0.000 0.918 128 Q CB 0.057 28.519 28.738 -0.461 0.000 0.980 128 Q HN 0.163 nan 8.270 nan 0.000 0.505 129 V N 1.149 120.874 119.914 -0.315 0.000 2.591 129 V HA -0.053 4.067 4.120 0.001 0.000 0.249 129 V C 1.438 177.512 176.094 -0.033 0.000 1.053 129 V CA 0.655 62.854 62.300 -0.167 0.000 1.068 129 V CB -0.344 31.502 31.823 0.039 0.000 0.689 129 V HN 0.277 nan 8.190 nan 0.000 0.462 130 L N 2.309 123.508 121.223 -0.039 0.000 2.461 130 L HA 0.216 4.556 4.340 0.001 0.000 0.272 130 L C -1.634 175.229 176.870 -0.012 0.000 1.197 130 L CA -1.123 53.711 54.840 -0.009 0.000 0.836 130 L CB -0.142 41.904 42.059 -0.022 0.000 1.105 130 L HN 0.176 nan 8.230 nan 0.000 0.477 131 P HA 0.264 nan 4.420 nan 0.000 0.279 131 P C -0.926 176.409 177.300 0.058 0.000 1.252 131 P CA -0.443 62.676 63.100 0.031 0.000 0.811 131 P CB 1.601 33.321 31.700 0.033 0.000 1.035 132 V N -1.064 118.903 119.914 0.087 0.000 2.973 132 V HA 0.800 4.920 4.120 0.001 0.000 0.314 132 V C 0.189 176.339 176.094 0.094 0.000 1.066 132 V CA -0.594 61.787 62.300 0.135 0.000 1.021 132 V CB 0.965 32.948 31.823 0.267 0.000 1.076 132 V HN 0.838 nan 8.190 nan 0.000 0.462 133 S N 0.748 116.479 115.700 0.053 0.000 2.667 133 S HA 0.691 5.161 4.470 0.001 0.000 0.292 133 S C 1.019 175.599 174.600 -0.033 0.000 1.126 133 S CA -0.137 58.056 58.200 -0.012 0.000 0.881 133 S CB 1.150 64.283 63.200 -0.111 0.000 1.132 133 S HN 1.512 nan 8.310 nan 0.000 0.492 134 G N 0.555 109.320 108.800 -0.058 0.000 2.442 134 G HA2 -0.037 3.923 3.960 0.001 0.000 0.219 134 G HA3 -0.037 3.923 3.960 0.001 0.000 0.219 134 G C 1.437 176.284 174.900 -0.089 0.000 1.141 134 G CA 0.943 46.078 45.100 0.058 0.000 0.763 134 G HN 1.205 nan 8.290 nan 0.000 0.554 135 A N 0.810 123.319 122.820 -0.518 0.000 1.969 135 A HA -0.020 4.300 4.320 0.001 0.000 0.218 135 A C 2.069 179.568 177.584 -0.141 0.000 1.169 135 A CA 1.918 53.753 52.037 -0.337 0.000 0.635 135 A CB -0.269 18.452 19.000 -0.464 0.000 0.810 135 A HN 0.289 nan 8.150 nan 0.000 0.445 136 D N -0.121 120.175 120.400 -0.174 0.000 2.144 136 D HA -0.096 4.545 4.640 0.001 0.000 0.200 136 D C 2.080 178.105 176.300 -0.457 0.000 0.978 136 D CA 1.431 55.283 54.000 -0.246 0.000 0.833 136 D CB -0.291 40.390 40.800 -0.198 0.000 0.961 136 D HN 0.248 nan 8.370 nan 0.000 0.470 137 V N 0.942 120.659 119.914 -0.328 0.000 2.343 137 V HA -0.191 3.929 4.120 0.001 0.000 0.247 137 V C 2.683 178.779 176.094 0.003 0.000 1.051 137 V CA 0.987 63.163 62.300 -0.207 0.000 1.036 137 V CB -0.440 31.456 31.823 0.123 0.000 0.654 137 V HN 0.048 nan 8.190 nan 0.000 0.451 138 V N 0.289 120.257 119.914 0.089 0.000 2.427 138 V HA -0.205 3.915 4.120 0.001 0.000 0.248 138 V C 2.702 178.904 176.094 0.181 0.000 1.051 138 V CA 1.815 64.241 62.300 0.209 0.000 1.048 138 V CB -1.070 30.933 31.823 0.301 0.000 0.666 138 V HN 0.547 nan 8.190 nan 0.000 0.456 139 A N -0.182 122.683 122.820 0.075 0.000 1.877 139 A HA -0.310 4.010 4.320 0.001 0.000 0.216 139 A C 2.139 179.789 177.584 0.109 0.000 1.186 139 A CA 2.396 54.474 52.037 0.069 0.000 0.620 139 A CB -0.849 18.151 19.000 0.000 0.000 0.822 139 A HN 0.730 nan 8.150 nan 0.000 0.443 140 H N 0.062 119.136 119.070 0.007 0.000 2.321 140 H HA 0.043 4.599 4.556 0.000 0.000 0.300 140 H C 2.143 177.576 175.328 0.175 0.000 1.087 140 H CA 2.007 58.118 56.048 0.106 0.000 1.319 140 H CB -0.395 29.465 29.762 0.164 0.000 1.379 140 H HN 0.364 nan 8.280 nan 0.000 0.501 141 A N -0.214 122.632 122.820 0.042 0.000 1.933 141 A HA -0.239 4.082 4.320 0.001 0.000 0.218 141 A C 2.299 179.988 177.584 0.175 0.000 1.175 141 A CA 1.998 54.077 52.037 0.069 0.000 0.628 141 A CB -1.025 18.091 19.000 0.194 0.000 0.814 141 A HN 0.723 nan 8.150 nan 0.000 0.444 142 H N -0.114 119.034 119.070 0.130 0.000 2.357 142 H HA -0.056 4.500 4.556 0.000 0.000 0.301 142 H C 2.131 177.552 175.328 0.156 0.000 1.082 142 H CA 1.928 58.070 56.048 0.156 0.000 1.342 142 H CB -0.268 29.439 29.762 -0.092 0.000 1.389 142 H HN 0.466 nan 8.280 nan 0.000 0.511 143 R N -0.128 120.353 120.500 -0.032 0.000 2.066 143 R HA -0.061 4.279 4.340 0.001 0.000 0.232 143 R C 0.840 177.179 176.300 0.066 0.000 1.131 143 R CA 0.732 56.823 56.100 -0.014 0.000 0.955 143 R CB -0.522 29.794 30.300 0.027 0.000 0.851 143 R HN 0.294 nan 8.270 nan 0.000 0.432 147 F N 1.484 121.457 119.950 0.039 0.000 2.708 147 F HA 0.511 5.038 4.527 0.000 0.000 0.300 147 F C 1.491 177.423 175.800 0.220 0.000 1.118 147 F CA 0.090 58.189 58.000 0.164 0.000 1.307 147 F CB 0.555 39.596 39.000 0.068 0.000 0.986 147 F HN -0.087 nan 8.300 nan 0.000 0.522 148 L N -2.714 118.619 121.223 0.183 0.000 2.603 148 L HA 0.080 4.421 4.340 0.001 0.000 0.189 148 L C 1.454 178.302 176.870 -0.036 0.000 1.082 148 L CA 0.259 55.122 54.840 0.038 0.000 0.921 148 L CB -0.186 41.845 42.059 -0.047 0.000 1.694 148 L HN -0.020 nan 8.230 nan 0.000 0.491 149 Y N 0.177 120.495 120.300 0.031 0.000 2.114 149 Y HA -0.179 4.371 4.550 0.001 0.000 0.284 149 Y C 2.396 178.295 175.900 -0.003 0.000 1.119 149 Y CA 1.793 59.901 58.100 0.012 0.000 1.108 149 Y CB -0.192 38.275 38.460 0.013 0.000 0.995 149 Y HN -0.159 nan 8.280 nan 0.000 0.491 150 V N -0.303 119.704 119.914 0.155 0.000 2.231 150 V HA -0.117 4.003 4.120 0.001 0.000 0.240 150 V C 0.959 177.063 176.094 0.016 0.000 1.039 150 V CA 1.369 63.698 62.300 0.049 0.000 0.998 150 V CB -1.027 30.786 31.823 -0.017 0.000 0.639 150 V HN 0.310 nan 8.190 nan 0.000 0.451 151 A N 1.198 123.998 122.820 -0.033 0.000 2.540 151 A HA 0.581 4.902 4.320 0.001 0.000 0.340 151 A C 0.347 178.078 177.584 0.245 0.000 1.424 151 A CA -0.119 51.956 52.037 0.064 0.000 0.940 151 A CB 0.078 19.055 19.000 -0.038 0.000 1.149 151 A HN 0.494 nan 8.150 nan 0.000 0.505 152 S N 2.813 118.579 115.700 0.109 0.000 2.584 152 S HA 0.474 4.944 4.470 0.001 0.000 0.273 152 S C -1.444 172.973 174.600 -0.305 0.000 1.311 152 S CA -0.987 57.195 58.200 -0.029 0.000 1.034 152 S CB 0.998 64.145 63.200 -0.088 0.000 0.939 152 S HN 0.456 nan 8.310 nan 0.000 0.513 153 P HA -0.016 nan 4.420 nan 0.000 0.220 153 P C 1.603 178.530 177.300 -0.623 0.000 1.148 153 P CA 1.517 63.738 63.100 -1.464 0.000 0.803 153 P CB -0.540 30.207 31.700 -1.588 0.000 0.782 154 G N 0.841 109.413 108.800 -0.380 0.000 2.446 154 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 154 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 154 G C 1.851 176.666 174.900 -0.141 0.000 1.168 154 G CA 0.414 45.385 45.100 -0.215 0.000 0.771 154 G HN 0.232 nan 8.290 nan 0.000 0.551 155 R N -0.428 120.006 120.500 -0.110 0.000 2.115 155 R HA -0.010 4.331 4.340 0.001 0.000 0.230 155 R C 2.747 179.041 176.300 -0.010 0.000 1.111 155 R CA 1.517 57.592 56.100 -0.042 0.000 0.976 155 R CB -0.365 29.929 30.300 -0.010 0.000 0.870 155 R HN 0.298 nan 8.270 nan 0.000 0.445 156 T N 1.108 115.658 114.554 -0.006 0.000 2.852 156 T HA 0.044 4.394 4.350 0.001 0.000 0.256 156 T C 1.807 176.533 174.700 0.043 0.000 1.038 156 T CA 0.765 62.915 62.100 0.083 0.000 1.141 156 T CB 0.047 69.084 68.868 0.281 0.000 0.869 156 T HN 0.096 nan 8.240 nan 0.000 0.439 157 L N 0.279 121.482 121.223 -0.033 0.000 2.240 157 L HA 0.276 4.616 4.340 0.001 0.000 0.211 157 L C 1.470 178.322 176.870 -0.031 0.000 1.106 157 L CA 0.292 55.117 54.840 -0.026 0.000 0.793 157 L CB -0.714 41.300 42.059 -0.076 0.000 0.927 157 L HN 0.502 nan 8.230 nan 0.000 0.446 158 G N 0.000 108.771 108.800 -0.048 0.000 5.446 158 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 158 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 158 G CA 0.000 45.078 45.100 -0.038 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925