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 1v7u_1_A DATA FIRST_RESID 13 DATA SEQUENCE LPAHGCRHVA IIMDGNGRWA KKQGKIRAFG HKAGAKSVRR AVSFAANNGI DATA SEQUENCE EALTLYAFSS ENWNRPAQEV SALMELFVWA LDSEVKSLHR HNVRLRIIGD DATA SEQUENCE TSRFNSRLQE RIRKSEALTA GNTGLTLNIA ANYGGRWDIV QGVRQLAEKV DATA SEQUENCE QQGNLQPDQI DEEMLNQHVC MHELAPVDLV IRTGGEHRIS NFLLWQIAYA DATA SEQUENCE ELYFTDVLWP DFDEQDFEGA LNAFANR 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.809 176.870 -0.102 0.000 1.165 13 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 13 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 14 P HA 0.325 nan 4.420 nan 0.000 0.272 14 P C 1.269 178.362 177.300 -0.344 0.000 1.223 14 P CA 0.512 63.439 63.100 -0.289 0.000 0.784 14 P CB 1.572 33.023 31.700 -0.416 0.000 0.923 15 A N 2.396 125.071 122.820 -0.241 0.000 1.915 15 A HA -0.286 4.034 4.320 0.000 0.000 0.220 15 A C 2.036 179.566 177.584 -0.089 0.000 1.198 15 A CA 2.468 54.427 52.037 -0.129 0.000 0.647 15 A CB -1.930 17.039 19.000 -0.051 0.000 0.825 15 A HN 0.885 nan 8.150 nan 0.000 0.456 16 H N -2.212 116.913 119.070 0.092 0.000 2.489 16 H HA 0.273 4.829 4.556 0.000 0.000 0.293 16 H C 1.398 176.882 175.328 0.260 0.000 1.066 16 H CA 0.846 56.997 56.048 0.171 0.000 1.305 16 H CB -1.089 28.779 29.762 0.176 0.000 1.386 16 H HN 0.872 nan 8.280 nan 0.000 0.551 17 G N -0.450 108.354 108.800 0.007 0.000 2.203 17 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 17 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 17 G C 0.123 175.262 174.900 0.400 0.000 1.012 17 G CA 0.310 45.517 45.100 0.179 0.000 0.749 17 G HN 0.794 nan 8.290 nan 0.000 0.512 18 C N -0.163 119.457 119.300 0.533 0.000 2.295 18 C HA 0.743 5.203 4.460 0.000 0.000 0.331 18 C C 1.745 176.813 174.990 0.131 0.000 1.280 18 C CA -0.549 58.539 59.018 0.116 0.000 1.746 18 C CB 0.470 28.054 27.740 -0.261 0.000 2.328 18 C HN 0.577 nan 8.230 nan 0.000 0.521 19 R N 1.254 121.791 120.500 0.060 0.000 2.195 19 R HA 0.167 4.507 4.340 0.000 0.000 0.197 19 R C 0.369 176.736 176.300 0.113 0.000 0.990 19 R CA 0.283 56.437 56.100 0.089 0.000 1.048 19 R CB 0.175 30.527 30.300 0.087 0.000 0.997 19 R HN 0.829 nan 8.270 nan 0.000 0.502 20 H N 0.577 119.625 119.070 -0.036 0.000 2.924 20 H HA 0.368 4.925 4.556 0.000 0.000 0.333 20 H C -1.488 173.807 175.328 -0.056 0.000 0.979 20 H CA -0.829 55.204 56.048 -0.025 0.000 1.326 20 H CB 1.352 31.104 29.762 -0.016 0.000 1.600 20 H HN -0.191 nan 8.280 nan 0.000 0.520 21 V N 3.796 123.870 119.914 0.267 0.000 2.547 21 V HA 0.679 4.799 4.120 0.000 0.000 0.299 21 V C -0.007 176.190 176.094 0.171 0.000 1.040 21 V CA -0.457 61.922 62.300 0.131 0.000 0.913 21 V CB 1.291 33.231 31.823 0.195 0.000 0.992 21 V HN 0.869 nan 8.190 nan 0.000 0.449 22 A N 5.627 128.469 122.820 0.038 0.000 2.365 22 A HA 0.922 5.242 4.320 0.000 0.000 0.318 22 A C -0.940 176.663 177.584 0.032 0.000 1.091 22 A CA -0.566 51.529 52.037 0.098 0.000 0.763 22 A CB 1.087 20.131 19.000 0.074 0.000 1.248 22 A HN 0.736 nan 8.150 nan 0.000 0.442 23 I N 2.435 122.986 120.570 -0.033 0.000 2.466 23 I HA 0.352 4.522 4.170 0.000 0.000 0.289 23 I C -0.909 174.937 176.117 -0.451 0.000 1.026 23 I CA -0.339 60.796 61.300 -0.275 0.000 1.078 23 I CB 1.970 39.711 38.000 -0.432 0.000 1.249 23 I HN 0.498 nan 8.210 nan 0.000 0.429 24 I N 6.520 126.836 120.570 -0.424 0.000 2.287 24 I HA 0.250 4.420 4.170 0.000 0.000 0.290 24 I C 0.250 176.085 176.117 -0.469 0.000 1.069 24 I CA -0.255 60.784 61.300 -0.435 0.000 1.237 24 I CB 0.855 38.725 38.000 -0.215 0.000 1.418 24 I HN 0.498 nan 8.210 nan 0.000 0.481 25 M N 4.994 124.180 119.600 -0.690 0.000 3.596 25 M HA 0.144 4.625 4.480 0.000 0.000 0.219 25 M C -0.315 175.721 176.300 -0.440 0.000 1.471 25 M CA 0.055 54.785 55.300 -0.950 0.000 1.644 25 M CB -0.740 30.800 32.600 -1.767 0.000 1.083 25 M HN 0.398 nan 8.290 nan 0.000 0.579 26 D N 0.014 120.306 120.400 -0.180 0.000 2.277 26 D HA 0.612 5.253 4.640 0.000 0.000 0.250 26 D C 1.005 177.362 176.300 0.094 0.000 1.032 26 D CA 0.769 54.739 54.000 -0.050 0.000 0.947 26 D CB 1.446 42.221 40.800 -0.041 0.000 1.159 26 D HN 0.549 nan 8.370 nan 0.000 0.460 27 G N 2.314 111.178 108.800 0.106 0.000 2.231 27 G HA2 -0.252 3.708 3.960 0.000 0.000 0.206 27 G HA3 -0.252 3.708 3.960 0.000 0.000 0.206 27 G C 1.135 176.167 174.900 0.220 0.000 0.996 27 G CA 0.303 45.502 45.100 0.166 0.000 0.645 27 G HN 0.506 nan 8.290 nan 0.000 0.498 28 N N 1.233 120.056 118.700 0.204 0.000 2.061 28 N HA -0.145 4.595 4.740 0.000 0.000 0.193 28 N C 2.355 178.013 175.510 0.246 0.000 1.030 28 N CA 2.069 55.254 53.050 0.224 0.000 0.856 28 N CB -0.696 37.936 38.487 0.242 0.000 1.023 28 N HN 0.572 nan 8.380 nan 0.000 0.424 29 G N 1.288 110.177 108.800 0.149 0.000 2.433 29 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 29 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 29 G C 1.670 176.644 174.900 0.123 0.000 1.186 29 G CA 0.581 45.736 45.100 0.090 0.000 0.779 29 G HN 0.276 nan 8.290 nan 0.000 0.543 30 R N -0.942 119.634 120.500 0.125 0.000 2.105 30 R HA -0.153 4.187 4.340 0.000 0.000 0.239 30 R C 2.239 178.623 176.300 0.140 0.000 1.135 30 R CA 1.545 57.707 56.100 0.102 0.000 0.967 30 R CB -0.402 29.956 30.300 0.097 0.000 0.861 30 R HN 0.559 nan 8.270 nan 0.000 0.442 31 W N 0.507 121.822 121.300 0.026 0.000 2.355 31 W HA -0.189 4.471 4.660 0.000 0.000 0.309 31 W C 2.038 178.562 176.519 0.009 0.000 1.206 31 W CA 2.096 59.456 57.345 0.024 0.000 1.284 31 W CB -0.350 29.137 29.460 0.045 0.000 1.145 31 W HN 0.157 nan 8.180 nan 0.000 0.502 32 A N 0.547 123.525 122.820 0.263 0.000 1.855 32 A HA -0.175 4.145 4.320 0.000 0.000 0.215 32 A C 2.052 179.576 177.584 -0.099 0.000 1.191 32 A CA 1.745 53.822 52.037 0.066 0.000 0.613 32 A CB -0.796 18.357 19.000 0.255 0.000 0.829 32 A HN 0.139 nan 8.150 nan 0.000 0.442 33 K N 0.371 120.752 120.400 -0.032 0.000 2.063 33 K HA -0.147 4.173 4.320 0.000 0.000 0.208 33 K C 1.847 178.377 176.600 -0.117 0.000 1.048 33 K CA 1.646 57.896 56.287 -0.060 0.000 0.928 33 K CB -0.447 32.037 32.500 -0.027 0.000 0.713 33 K HN 0.540 nan 8.250 nan 0.000 0.442 34 K N 0.770 121.083 120.400 -0.146 0.000 2.173 34 K HA -0.198 4.122 4.320 0.000 0.000 0.207 34 K C 1.954 178.422 176.600 -0.220 0.000 1.046 34 K CA 1.404 57.588 56.287 -0.171 0.000 0.929 34 K CB -0.076 32.308 32.500 -0.194 0.000 0.720 34 K HN 0.327 nan 8.250 nan 0.000 0.453 35 Q N -0.820 118.797 119.800 -0.306 0.000 2.403 35 Q HA 0.059 4.400 4.340 0.000 0.000 0.203 35 Q C 0.720 176.577 176.000 -0.237 0.000 0.932 35 Q CA 0.361 55.973 55.803 -0.318 0.000 0.945 35 Q CB 0.801 29.250 28.738 -0.483 0.000 1.045 35 Q HN 0.518 nan 8.270 nan 0.000 0.511 36 G N 1.529 110.223 108.800 -0.176 0.000 2.143 36 G HA2 -0.291 3.670 3.960 0.000 0.000 0.248 36 G HA3 -0.291 3.670 3.960 0.000 0.000 0.248 36 G C -0.133 174.683 174.900 -0.140 0.000 0.991 36 G CA 0.193 45.212 45.100 -0.134 0.000 0.689 36 G HN 0.208 nan 8.290 nan 0.000 0.522 37 K N 0.199 120.503 120.400 -0.161 0.000 2.156 37 K HA 0.691 5.011 4.320 0.000 0.000 0.250 37 K C 1.362 178.009 176.600 0.079 0.000 0.955 37 K CA -0.813 55.395 56.287 -0.131 0.000 0.855 37 K CB 1.598 33.891 32.500 -0.346 0.000 1.101 37 K HN 0.429 nan 8.250 nan 0.000 0.434 38 I N -1.448 119.285 120.570 0.271 0.000 3.004 38 I HA 0.135 4.306 4.170 0.000 0.000 0.287 38 I C 1.410 177.632 176.117 0.176 0.000 1.144 38 I CA -0.446 60.981 61.300 0.211 0.000 1.353 38 I CB 0.563 38.681 38.000 0.197 0.000 1.417 38 I HN 0.649 nan 8.210 nan 0.000 0.602 39 R N 2.756 123.265 120.500 0.015 0.000 2.113 39 R HA -0.227 4.113 4.340 0.000 0.000 0.244 39 R C 2.220 178.357 176.300 -0.271 0.000 1.142 39 R CA 2.502 58.522 56.100 -0.134 0.000 0.953 39 R CB -0.626 29.574 30.300 -0.166 0.000 0.860 39 R HN 0.932 nan 8.270 nan 0.000 0.438 40 A N -0.320 122.373 122.820 -0.212 0.000 1.978 40 A HA -0.171 4.150 4.320 0.000 0.000 0.220 40 A C 1.959 179.423 177.584 -0.201 0.000 1.170 40 A CA 1.416 53.297 52.037 -0.259 0.000 0.636 40 A CB -0.724 18.088 19.000 -0.314 0.000 0.810 40 A HN 0.394 nan 8.150 nan 0.000 0.448 41 F N 0.162 120.119 119.950 0.012 0.000 2.234 41 F HA -0.022 4.505 4.527 0.000 0.000 0.299 41 F C 2.597 178.516 175.800 0.198 0.000 1.087 41 F CA 1.000 59.068 58.000 0.112 0.000 1.340 41 F CB -0.650 38.439 39.000 0.148 0.000 1.031 41 F HN 0.298 nan 8.300 nan 0.000 0.500 42 G N -1.305 107.714 108.800 0.365 0.000 2.422 42 G HA2 -0.209 3.752 3.960 0.000 0.000 0.218 42 G HA3 -0.209 3.752 3.960 0.000 0.000 0.218 42 G C 1.273 176.254 174.900 0.135 0.000 1.140 42 G CA 0.756 46.037 45.100 0.301 0.000 0.775 42 G HN 0.439 nan 8.290 nan 0.000 0.545 43 H N -0.441 118.659 119.070 0.050 0.000 2.395 43 H HA 0.022 4.578 4.556 0.000 0.000 0.299 43 H C 2.519 177.814 175.328 -0.054 0.000 1.070 43 H CA 1.089 57.131 56.048 -0.009 0.000 1.356 43 H CB 0.312 30.054 29.762 -0.033 0.000 1.401 43 H HN 0.274 nan 8.280 nan 0.000 0.524 44 K N 1.721 122.157 120.400 0.059 0.000 1.985 44 K HA -0.081 4.239 4.320 0.000 0.000 0.210 44 K C 2.268 178.833 176.600 -0.059 0.000 1.047 44 K CA 1.542 57.807 56.287 -0.037 0.000 0.932 44 K CB -0.598 31.893 32.500 -0.016 0.000 0.716 44 K HN 0.186 nan 8.250 nan 0.000 0.439 45 A N -0.094 122.663 122.820 -0.104 0.000 2.070 45 A HA -0.018 4.302 4.320 0.000 0.000 0.220 45 A C 2.318 179.708 177.584 -0.324 0.000 1.159 45 A CA 1.846 53.685 52.037 -0.329 0.000 0.656 45 A CB -1.180 17.266 19.000 -0.923 0.000 0.800 45 A HN 0.537 nan 8.150 nan 0.000 0.453 46 G N -0.703 108.015 108.800 -0.138 0.000 2.403 46 G HA2 0.104 4.064 3.960 0.000 0.000 0.216 46 G HA3 0.104 4.064 3.960 0.000 0.000 0.216 46 G C 1.708 176.710 174.900 0.169 0.000 1.154 46 G CA 1.088 46.230 45.100 0.070 0.000 0.784 46 G HN 0.717 nan 8.290 nan 0.000 0.538 47 A N 1.137 124.012 122.820 0.092 0.000 1.902 47 A HA -0.015 4.306 4.320 0.000 0.000 0.217 47 A C 2.285 179.926 177.584 0.094 0.000 1.181 47 A CA 1.949 54.059 52.037 0.122 0.000 0.623 47 A CB -0.356 18.671 19.000 0.046 0.000 0.818 47 A HN 0.374 nan 8.150 nan 0.000 0.443 48 K N -0.484 119.914 120.400 -0.004 0.000 2.063 48 K HA -0.126 4.194 4.320 0.000 0.000 0.208 48 K C 2.391 178.962 176.600 -0.048 0.000 1.048 48 K CA 1.464 57.737 56.287 -0.023 0.000 0.928 48 K CB -0.312 32.141 32.500 -0.078 0.000 0.713 48 K HN 0.387 nan 8.250 nan 0.000 0.442 49 S N 0.539 116.141 115.700 -0.164 0.000 2.383 49 S HA -0.110 4.360 4.470 0.000 0.000 0.229 49 S C 1.979 176.566 174.600 -0.022 0.000 1.030 49 S CA 0.951 58.936 58.200 -0.358 0.000 1.002 49 S CB -0.113 62.451 63.200 -1.060 0.000 0.829 49 S HN 0.080 nan 8.310 nan 0.000 0.467 50 V N 1.713 121.814 119.914 0.312 0.000 2.358 50 V HA -0.139 3.981 4.120 0.000 0.000 0.246 50 V C 2.485 178.737 176.094 0.262 0.000 1.047 50 V CA 2.113 64.679 62.300 0.444 0.000 1.035 50 V CB -0.666 31.366 31.823 0.347 0.000 0.658 50 V HN 0.463 nan 8.190 nan 0.000 0.452 51 R N 0.290 120.895 120.500 0.175 0.000 2.081 51 R HA -0.206 4.134 4.340 0.000 0.000 0.235 51 R C 2.476 178.843 176.300 0.112 0.000 1.131 51 R CA 2.006 58.181 56.100 0.124 0.000 0.960 51 R CB -0.336 30.027 30.300 0.105 0.000 0.856 51 R HN 0.397 nan 8.270 nan 0.000 0.436 52 R N -0.218 120.340 120.500 0.097 0.000 2.081 52 R HA -0.100 4.240 4.340 0.000 0.000 0.235 52 R C 2.128 178.556 176.300 0.214 0.000 1.131 52 R CA 1.605 57.764 56.100 0.098 0.000 0.960 52 R CB -0.267 30.035 30.300 0.004 0.000 0.856 52 R HN 0.369 nan 8.270 nan 0.000 0.436 53 A N -0.062 122.934 122.820 0.294 0.000 1.872 53 A HA -0.064 4.257 4.320 0.000 0.000 0.214 53 A C 2.234 180.111 177.584 0.489 0.000 1.187 53 A CA 1.308 53.671 52.037 0.543 0.000 0.614 53 A CB -0.510 18.866 19.000 0.628 0.000 0.826 53 A HN 0.199 nan 8.150 nan 0.000 0.442 54 V N 0.148 120.253 119.914 0.318 0.000 2.255 54 V HA -0.260 3.860 4.120 0.000 0.000 0.247 54 V C 2.927 179.099 176.094 0.131 0.000 1.051 54 V CA 2.492 64.916 62.300 0.206 0.000 1.018 54 V CB -0.942 30.959 31.823 0.130 0.000 0.641 54 V HN 0.730 nan 8.190 nan 0.000 0.445 55 S N -0.432 115.327 115.700 0.098 0.000 2.370 55 S HA -0.268 4.202 4.470 0.000 0.000 0.226 55 S C 1.981 176.622 174.600 0.068 0.000 1.033 55 S CA 2.096 60.318 58.200 0.037 0.000 1.011 55 S CB -0.576 62.640 63.200 0.027 0.000 0.852 55 S HN 0.540 nan 8.310 nan 0.000 0.457 56 F N 2.403 122.349 119.950 -0.007 0.000 2.095 56 F HA 0.011 4.538 4.527 0.000 0.000 0.298 56 F C 2.446 178.129 175.800 -0.196 0.000 1.104 56 F CA 1.485 59.424 58.000 -0.103 0.000 1.232 56 F CB -1.006 37.921 39.000 -0.123 0.000 0.987 56 F HN 0.302 nan 8.300 nan 0.000 0.475 57 A N 0.275 123.069 122.820 -0.042 0.000 1.933 57 A HA -0.052 4.269 4.320 0.000 0.000 0.218 57 A C 2.351 179.851 177.584 -0.140 0.000 1.175 57 A CA 1.688 53.639 52.037 -0.144 0.000 0.628 57 A CB -1.556 17.503 19.000 0.098 0.000 0.814 57 A HN 0.517 nan 8.150 nan 0.000 0.444 58 A N 0.043 122.822 122.820 -0.068 0.000 2.015 58 A HA -0.149 4.172 4.320 0.000 0.000 0.219 58 A C 1.705 179.237 177.584 -0.088 0.000 1.163 58 A CA 1.516 53.527 52.037 -0.044 0.000 0.646 58 A CB -0.684 18.323 19.000 0.012 0.000 0.806 58 A HN 0.729 nan 8.150 nan 0.000 0.448 59 N N -0.363 118.238 118.700 -0.165 0.000 2.353 59 N HA 0.037 4.777 4.740 0.000 0.000 0.185 59 N C 0.175 175.508 175.510 -0.296 0.000 1.098 59 N CA 0.120 53.054 53.050 -0.194 0.000 0.872 59 N CB 0.148 38.525 38.487 -0.183 0.000 0.970 59 N HN 0.409 nan 8.380 nan 0.000 0.467 60 N N 0.207 118.674 118.700 -0.390 0.000 2.416 60 N HA 0.098 4.838 4.740 0.000 0.000 0.267 60 N C 0.268 175.719 175.510 -0.097 0.000 1.294 60 N CA 0.065 52.911 53.050 -0.340 0.000 0.891 60 N CB 1.325 39.406 38.487 -0.676 0.000 1.238 60 N HN 0.166 nan 8.380 nan 0.000 0.508 61 G N 1.446 110.194 108.800 -0.087 0.000 2.168 61 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 61 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 61 G C 0.160 175.070 174.900 0.016 0.000 0.997 61 G CA 0.050 45.131 45.100 -0.031 0.000 0.708 61 G HN 0.381 nan 8.290 nan 0.000 0.520 62 I N 0.365 120.935 120.570 0.001 0.000 2.529 62 I HA 0.196 4.366 4.170 0.000 0.000 0.284 62 I C 1.557 177.677 176.117 0.005 0.000 1.082 62 I CA -0.217 61.100 61.300 0.029 0.000 1.406 62 I CB 0.958 38.962 38.000 0.005 0.000 1.405 62 I HN 0.209 nan 8.210 nan 0.000 0.548 63 E N 4.366 124.569 120.200 0.005 0.000 2.170 63 E HA 0.129 4.479 4.350 0.000 0.000 0.191 63 E C 0.178 176.728 176.600 -0.084 0.000 0.981 63 E CA 0.402 56.784 56.400 -0.029 0.000 0.830 63 E CB 0.274 29.961 29.700 -0.022 0.000 0.775 63 E HN 0.704 nan 8.360 nan 0.000 0.470 64 A N 0.889 123.631 122.820 -0.131 0.000 2.488 64 A HA 0.558 4.878 4.320 0.000 0.000 0.298 64 A C -1.811 175.687 177.584 -0.143 0.000 1.044 64 A CA -0.648 51.217 52.037 -0.287 0.000 0.693 64 A CB 1.448 19.996 19.000 -0.754 0.000 1.272 64 A HN 0.073 nan 8.150 nan 0.000 0.402 65 L N 1.672 122.870 121.223 -0.042 0.000 2.372 65 L HA 0.751 5.091 4.340 0.000 0.000 0.274 65 L C -0.677 176.261 176.870 0.112 0.000 0.988 65 L CA 0.298 55.209 54.840 0.118 0.000 0.833 65 L CB 2.071 44.225 42.059 0.158 0.000 1.236 65 L HN 0.618 nan 8.230 nan 0.000 0.410 66 T N 6.437 121.111 114.554 0.199 0.000 2.791 66 T HA 0.582 4.932 4.350 0.000 0.000 0.288 66 T C -0.395 174.412 174.700 0.179 0.000 0.999 66 T CA -0.258 61.959 62.100 0.195 0.000 0.952 66 T CB 0.649 69.683 68.868 0.277 0.000 0.938 66 T HN 0.396 nan 8.240 nan 0.000 0.444 67 L N 3.261 124.546 121.223 0.105 0.000 2.296 67 L HA 0.435 4.775 4.340 0.000 0.000 0.286 67 L C -0.346 176.517 176.870 -0.012 0.000 1.023 67 L CA -1.108 53.719 54.840 -0.022 0.000 0.812 67 L CB 1.539 43.557 42.059 -0.067 0.000 1.223 67 L HN 0.708 nan 8.230 nan 0.000 0.421 68 Y N 2.944 122.967 120.300 -0.461 0.000 2.616 68 Y HA 0.168 4.718 4.550 0.001 0.000 0.350 68 Y C 1.075 176.744 175.900 -0.386 0.000 1.119 68 Y CA -0.694 57.069 58.100 -0.561 0.000 1.467 68 Y CB 1.039 38.744 38.460 -1.258 0.000 1.287 68 Y HN 0.863 nan 8.280 nan 0.000 0.504 69 A N 5.683 128.436 122.820 -0.111 0.000 1.855 69 A HA -0.045 4.276 4.320 0.000 0.000 0.213 69 A C -0.372 177.053 177.584 -0.264 0.000 1.195 69 A CA 0.865 52.776 52.037 -0.210 0.000 0.610 69 A CB 0.073 18.979 19.000 -0.158 0.000 0.837 69 A HN 0.655 nan 8.150 nan 0.000 0.444 70 F N 0.399 120.141 119.950 -0.346 0.000 2.617 70 F HA 0.437 4.964 4.527 0.000 0.000 0.325 70 F C 0.125 175.817 175.800 -0.180 0.000 1.179 70 F CA -0.708 57.086 58.000 -0.344 0.000 0.965 70 F CB 1.660 40.463 39.000 -0.329 0.000 1.232 70 F HN 0.156 nan 8.300 nan 0.000 0.461 71 S N 2.294 117.683 115.700 -0.519 0.000 2.610 71 S HA 0.260 4.730 4.470 0.000 0.000 0.273 71 S C 1.060 175.679 174.600 0.031 0.000 1.274 71 S CA -0.007 58.145 58.200 -0.081 0.000 1.023 71 S CB 1.526 64.645 63.200 -0.134 0.000 0.962 71 S HN 0.805 nan 8.310 nan 0.000 0.523 72 S N 0.697 116.505 115.700 0.180 0.000 2.440 72 S HA -0.205 4.265 4.470 0.000 0.000 0.238 72 S C 1.446 176.165 174.600 0.198 0.000 1.010 72 S CA 1.053 59.380 58.200 0.211 0.000 0.972 72 S CB -0.871 62.356 63.200 0.047 0.000 0.774 72 S HN 0.941 nan 8.310 nan 0.000 0.501 73 E N 1.576 121.828 120.200 0.086 0.000 2.170 73 E HA -0.015 4.335 4.350 0.000 0.000 0.191 73 E C 1.447 178.036 176.600 -0.018 0.000 0.981 73 E CA 0.630 57.060 56.400 0.050 0.000 0.830 73 E CB -0.462 29.252 29.700 0.022 0.000 0.775 73 E HN 0.344 nan 8.360 nan 0.000 0.470 74 N N 0.762 119.329 118.700 -0.222 0.000 2.364 74 N HA -0.156 4.584 4.740 0.000 0.000 0.183 74 N C 0.946 176.307 175.510 -0.247 0.000 1.022 74 N CA 0.817 53.582 53.050 -0.475 0.000 0.883 74 N CB -0.407 37.339 38.487 -1.234 0.000 0.965 74 N HN 0.404 nan 8.380 nan 0.000 0.438 75 W N 1.695 123.028 121.300 0.054 0.000 2.424 75 W HA -0.057 4.603 4.660 0.000 0.000 0.264 75 W C -0.348 176.235 176.519 0.106 0.000 1.229 75 W CA 0.690 58.175 57.345 0.233 0.000 1.208 75 W CB -0.481 29.115 29.460 0.227 0.000 1.127 75 W HN 0.085 nan 8.180 nan 0.000 0.588 76 N N 0.993 119.814 118.700 0.203 0.000 3.105 76 N HA 0.169 4.909 4.740 0.000 0.000 0.256 76 N C -0.302 175.238 175.510 0.050 0.000 1.174 76 N CA 0.106 53.234 53.050 0.131 0.000 1.030 76 N CB 0.463 39.011 38.487 0.102 0.000 1.305 76 N HN -0.293 nan 8.380 nan 0.000 0.509 77 R N 0.549 121.077 120.500 0.046 0.000 2.733 77 R HA 0.482 4.822 4.340 0.000 0.000 0.272 77 R C -2.778 173.540 176.300 0.030 0.000 1.029 77 R CA -1.813 54.292 56.100 0.008 0.000 0.888 77 R CB 0.611 30.880 30.300 -0.051 0.000 1.251 77 R HN 0.176 nan 8.270 nan 0.000 0.464 78 P HA -0.004 nan 4.420 nan 0.000 0.262 78 P C 0.322 177.645 177.300 0.038 0.000 1.182 78 P CA 0.306 63.424 63.100 0.030 0.000 0.761 78 P CB 0.428 32.140 31.700 0.020 0.000 0.795 79 A N 4.560 127.410 122.820 0.050 0.000 1.927 79 A HA -0.306 4.015 4.320 0.000 0.000 0.220 79 A C 2.200 179.810 177.584 0.042 0.000 1.185 79 A CA 2.486 54.557 52.037 0.057 0.000 0.639 79 A CB -1.183 17.852 19.000 0.059 0.000 0.820 79 A HN 0.697 nan 8.150 nan 0.000 0.451 80 Q N -0.626 119.195 119.800 0.034 0.000 2.170 80 Q HA -0.157 4.183 4.340 0.000 0.000 0.203 80 Q C 1.636 177.662 176.000 0.043 0.000 0.976 80 Q CA 1.942 57.764 55.803 0.031 0.000 0.858 80 Q CB -0.387 28.364 28.738 0.022 0.000 0.907 80 Q HN 0.623 nan 8.270 nan 0.000 0.433 81 E N 0.406 120.632 120.200 0.043 0.000 2.122 81 E HA -0.030 4.320 4.350 0.000 0.000 0.190 81 E C 1.742 178.368 176.600 0.045 0.000 0.977 81 E CA 0.891 57.327 56.400 0.060 0.000 0.820 81 E CB 0.003 29.722 29.700 0.031 0.000 0.770 81 E HN 0.253 nan 8.360 nan 0.000 0.462 82 V N 0.090 120.021 119.914 0.029 0.000 2.255 82 V HA -0.193 3.927 4.120 0.000 0.000 0.243 82 V C 2.224 178.308 176.094 -0.017 0.000 1.038 82 V CA 1.928 64.243 62.300 0.024 0.000 1.008 82 V CB -0.708 31.104 31.823 -0.018 0.000 0.645 82 V HN 0.216 nan 8.190 nan 0.000 0.449 83 S N 0.429 116.128 115.700 -0.001 0.000 2.399 83 S HA -0.145 4.325 4.470 0.000 0.000 0.231 83 S C 2.167 176.762 174.600 -0.009 0.000 1.022 83 S CA 1.307 59.502 58.200 -0.008 0.000 0.983 83 S CB -0.489 62.722 63.200 0.018 0.000 0.803 83 S HN 0.630 nan 8.310 nan 0.000 0.480 84 A N 1.787 124.615 122.820 0.013 0.000 1.858 84 A HA -0.008 4.312 4.320 0.000 0.000 0.216 84 A C 2.125 179.687 177.584 -0.036 0.000 1.190 84 A CA 1.160 53.210 52.037 0.021 0.000 0.617 84 A CB -0.800 18.265 19.000 0.109 0.000 0.827 84 A HN 0.433 nan 8.150 nan 0.000 0.443 85 L N -1.074 120.109 121.223 -0.067 0.000 1.989 85 L HA -0.253 4.087 4.340 0.000 0.000 0.211 85 L C 2.920 179.748 176.870 -0.071 0.000 1.071 85 L CA 1.443 56.224 54.840 -0.098 0.000 0.749 85 L CB -0.533 41.544 42.059 0.030 0.000 0.890 85 L HN 0.340 nan 8.230 nan 0.000 0.431 86 M N -0.493 119.030 119.600 -0.129 0.000 2.080 86 M HA -0.237 4.243 4.480 0.000 0.000 0.260 86 M C 2.185 178.476 176.300 -0.015 0.000 1.068 86 M CA 1.731 56.947 55.300 -0.141 0.000 1.109 86 M CB -1.108 31.382 32.600 -0.183 0.000 1.342 86 M HN 0.287 nan 8.290 nan 0.000 0.405 87 E N -0.073 120.122 120.200 -0.008 0.000 2.097 87 E HA -0.244 4.106 4.350 0.000 0.000 0.196 87 E C 1.968 178.628 176.600 0.100 0.000 1.000 87 E CA 1.226 57.644 56.400 0.030 0.000 0.804 87 E CB -0.274 29.436 29.700 0.016 0.000 0.740 87 E HN 0.254 nan 8.360 nan 0.000 0.454 88 L N 0.300 121.577 121.223 0.091 0.000 2.109 88 L HA -0.093 4.248 4.340 0.000 0.000 0.207 88 L C 2.002 179.060 176.870 0.314 0.000 1.086 88 L CA 1.286 56.234 54.840 0.179 0.000 0.760 88 L CB -0.435 41.649 42.059 0.042 0.000 0.910 88 L HN 0.050 nan 8.230 nan 0.000 0.437 89 F N -0.532 119.419 119.950 0.001 0.000 2.102 89 F HA -0.158 4.370 4.527 0.000 0.000 0.298 89 F C 2.235 178.000 175.800 -0.058 0.000 1.105 89 F CA 1.864 59.831 58.000 -0.055 0.000 1.239 89 F CB -0.840 38.045 39.000 -0.192 0.000 0.991 89 F HN -0.077 nan 8.300 nan 0.000 0.474 90 V N -0.589 119.276 119.914 -0.081 0.000 2.343 90 V HA -0.316 3.805 4.120 0.000 0.000 0.247 90 V C 2.131 178.159 176.094 -0.110 0.000 1.051 90 V CA 2.001 64.176 62.300 -0.208 0.000 1.036 90 V CB -1.261 30.491 31.823 -0.118 0.000 0.654 90 V HN 0.663 nan 8.190 nan 0.000 0.451 91 W N 1.096 122.342 121.300 -0.091 0.000 2.338 91 W HA -0.209 4.451 4.660 0.000 0.000 0.304 91 W C 2.425 178.914 176.519 -0.051 0.000 1.212 91 W CA 2.160 59.470 57.345 -0.059 0.000 1.264 91 W CB -0.374 29.068 29.460 -0.030 0.000 1.142 91 W HN 0.188 nan 8.180 nan 0.000 0.512 92 A N 0.432 123.158 122.820 -0.158 0.000 1.902 92 A HA -0.189 4.131 4.320 0.000 0.000 0.217 92 A C 2.107 179.433 177.584 -0.430 0.000 1.181 92 A CA 1.940 53.731 52.037 -0.408 0.000 0.623 92 A CB -1.112 17.922 19.000 0.056 0.000 0.818 92 A HN 0.414 nan 8.150 nan 0.000 0.443 93 L N -0.602 120.415 121.223 -0.343 0.000 2.046 93 L HA -0.179 4.162 4.340 0.000 0.000 0.208 93 L C 1.906 178.585 176.870 -0.319 0.000 1.077 93 L CA 1.460 56.105 54.840 -0.327 0.000 0.747 93 L CB -0.597 41.209 42.059 -0.422 0.000 0.896 93 L HN 0.283 nan 8.230 nan 0.000 0.432 94 D N -0.867 119.319 120.400 -0.356 0.000 2.269 94 D HA -0.091 4.549 4.640 0.000 0.000 0.208 94 D C 2.005 178.093 176.300 -0.354 0.000 0.963 94 D CA 1.470 55.291 54.000 -0.300 0.000 0.864 94 D CB 0.212 40.866 40.800 -0.243 0.000 0.936 94 D HN 0.380 nan 8.370 nan 0.000 0.505 95 S N -1.425 113.934 115.700 -0.569 0.000 2.728 95 S HA 0.160 4.630 4.470 0.000 0.000 0.257 95 S C 1.169 175.501 174.600 -0.447 0.000 1.060 95 S CA -0.452 57.431 58.200 -0.529 0.000 1.126 95 S CB 0.651 63.440 63.200 -0.685 0.000 1.099 95 S HN -0.077 nan 8.310 nan 0.000 0.617 96 E N 1.256 121.187 120.200 -0.449 0.000 2.490 96 E HA 0.263 4.613 4.350 0.000 0.000 0.209 96 E C 1.649 178.175 176.600 -0.123 0.000 0.971 96 E CA 0.260 56.512 56.400 -0.246 0.000 0.988 96 E CB 0.478 30.042 29.700 -0.226 0.000 1.029 96 E HN 0.350 nan 8.360 nan 0.000 0.496 97 V N 2.025 121.855 119.914 -0.139 0.000 2.332 97 V HA -0.274 3.846 4.120 0.000 0.000 0.248 97 V C 2.176 178.264 176.094 -0.010 0.000 1.055 97 V CA 1.825 64.082 62.300 -0.072 0.000 1.038 97 V CB -0.441 31.319 31.823 -0.105 0.000 0.651 97 V HN 0.217 nan 8.190 nan 0.000 0.450 98 K N 0.327 120.715 120.400 -0.020 0.000 2.152 98 K HA -0.140 4.181 4.320 0.000 0.000 0.206 98 K C 2.309 178.967 176.600 0.098 0.000 1.048 98 K CA 1.725 58.036 56.287 0.041 0.000 0.933 98 K CB -0.304 32.202 32.500 0.011 0.000 0.721 98 K HN 0.445 nan 8.250 nan 0.000 0.447 99 S N 1.392 117.139 115.700 0.078 0.000 2.395 99 S HA 0.003 4.473 4.470 0.000 0.000 0.225 99 S C 1.940 176.672 174.600 0.220 0.000 1.027 99 S CA 0.671 58.963 58.200 0.153 0.000 0.965 99 S CB -0.151 63.113 63.200 0.107 0.000 0.812 99 S HN 0.170 nan 8.310 nan 0.000 0.482 100 L N 0.684 121.981 121.223 0.124 0.000 2.042 100 L HA -0.188 4.153 4.340 0.000 0.000 0.210 100 L C 2.588 179.572 176.870 0.190 0.000 1.076 100 L CA 1.685 56.601 54.840 0.127 0.000 0.749 100 L CB -0.631 41.476 42.059 0.081 0.000 0.893 100 L HN 0.341 nan 8.230 nan 0.000 0.432 101 H N 0.619 119.725 119.070 0.059 0.000 2.293 101 H HA -0.117 4.439 4.556 0.000 0.000 0.300 101 H C 2.301 177.653 175.328 0.040 0.000 1.082 101 H CA 1.693 57.764 56.048 0.038 0.000 1.308 101 H CB 0.051 29.820 29.762 0.012 0.000 1.375 101 H HN 0.066 nan 8.280 nan 0.000 0.495 102 R N -0.886 119.652 120.500 0.063 0.000 2.293 102 R HA -0.107 4.233 4.340 0.000 0.000 0.219 102 R C 0.865 177.069 176.300 -0.160 0.000 1.091 102 R CA 1.177 57.234 56.100 -0.071 0.000 1.004 102 R CB -0.113 30.175 30.300 -0.020 0.000 0.865 102 R HN 0.529 nan 8.270 nan 0.000 0.469 103 H N -0.879 118.170 119.070 -0.035 0.000 2.549 103 H HA 0.123 4.679 4.556 0.000 0.000 0.279 103 H C 0.127 175.430 175.328 -0.043 0.000 1.018 103 H CA -0.146 55.885 56.048 -0.029 0.000 1.175 103 H CB 0.301 30.063 29.762 -0.000 0.000 1.485 103 H HN 0.059 nan 8.280 nan 0.000 0.543 104 N N 0.037 118.731 118.700 -0.010 0.000 2.747 104 N HA -0.178 4.562 4.740 0.000 0.000 0.249 104 N C -1.248 174.281 175.510 0.033 0.000 1.107 104 N CA 0.524 53.554 53.050 -0.034 0.000 0.707 104 N CB -1.514 36.944 38.487 -0.049 0.000 1.054 104 N HN 0.086 nan 8.380 nan 0.000 0.555 105 V N 1.078 121.039 119.914 0.079 0.000 2.465 105 V HA 0.341 4.461 4.120 0.000 0.000 0.279 105 V C 1.057 177.200 176.094 0.082 0.000 1.045 105 V CA -0.541 61.805 62.300 0.077 0.000 0.938 105 V CB 1.596 33.470 31.823 0.085 0.000 0.986 105 V HN 0.175 nan 8.190 nan 0.000 0.467 106 R N 3.732 124.265 120.500 0.055 0.000 2.229 106 R HA 0.466 4.807 4.340 0.000 0.000 0.328 106 R C -1.221 175.105 176.300 0.043 0.000 1.009 106 R CA -0.693 55.438 56.100 0.051 0.000 0.864 106 R CB 1.172 31.489 30.300 0.027 0.000 1.085 106 R HN 0.574 nan 8.270 nan 0.000 0.453 107 L N 5.251 126.504 121.223 0.050 0.000 2.282 107 L HA 0.481 4.821 4.340 0.000 0.000 0.288 107 L C -0.854 176.049 176.870 0.055 0.000 1.033 107 L CA -0.230 54.641 54.840 0.052 0.000 0.807 107 L CB 0.961 43.051 42.059 0.051 0.000 1.209 107 L HN 0.500 nan 8.230 nan 0.000 0.423 108 R N 5.900 126.439 120.500 0.065 0.000 2.686 108 R HA 0.596 4.936 4.340 0.000 0.000 0.286 108 R C -1.272 175.100 176.300 0.122 0.000 0.969 108 R CA -0.824 55.325 56.100 0.081 0.000 0.898 108 R CB 1.966 32.301 30.300 0.058 0.000 1.183 108 R HN 0.459 nan 8.270 nan 0.000 0.456 109 I N 4.207 124.873 120.570 0.161 0.000 2.441 109 I HA 0.498 4.668 4.170 0.000 0.000 0.295 109 I C 0.559 176.805 176.117 0.215 0.000 0.994 109 I CA -1.084 60.348 61.300 0.221 0.000 1.144 109 I CB 1.466 39.657 38.000 0.317 0.000 1.314 109 I HN 0.567 nan 8.210 nan 0.000 0.445 110 I N 1.967 122.671 120.570 0.223 0.000 2.608 110 I HA 1.013 5.183 4.170 0.000 0.000 0.295 110 I C 0.086 176.440 176.117 0.395 0.000 1.049 110 I CA -0.424 61.050 61.300 0.290 0.000 1.063 110 I CB 2.211 40.332 38.000 0.202 0.000 1.248 110 I HN 0.697 nan 8.210 nan 0.000 0.424 111 G N 3.407 112.455 108.800 0.412 0.000 2.353 111 G HA2 -0.040 3.920 3.960 0.000 0.000 0.424 111 G HA3 -0.040 3.920 3.960 0.000 0.000 0.424 111 G C -1.743 172.882 174.900 -0.459 0.000 1.320 111 G CA -0.791 44.279 45.100 -0.050 0.000 0.995 111 G HN 0.890 nan 8.290 nan 0.000 0.580 112 D N 0.172 119.943 120.400 -1.048 0.000 2.455 112 D HA 0.393 5.033 4.640 0.000 0.000 0.234 112 D C 1.605 177.560 176.300 -0.574 0.000 1.224 112 D CA 0.798 54.364 54.000 -0.724 0.000 0.999 112 D CB 0.832 41.093 40.800 -0.898 0.000 1.072 112 D HN 0.506 nan 8.370 nan 0.000 0.514 113 T N 0.867 115.233 114.554 -0.313 0.000 3.055 113 T HA -0.143 4.207 4.350 0.000 0.000 0.265 113 T C 1.960 176.522 174.700 -0.229 0.000 1.111 113 T CA 1.544 63.475 62.100 -0.282 0.000 1.118 113 T CB -0.047 68.873 68.868 0.086 0.000 0.909 113 T HN 0.367 nan 8.240 nan 0.000 0.501 114 S N 0.989 116.588 115.700 -0.168 0.000 2.400 114 S HA -0.149 4.321 4.470 0.000 0.000 0.232 114 S C 2.213 176.712 174.600 -0.167 0.000 1.025 114 S CA 1.168 59.306 58.200 -0.104 0.000 0.993 114 S CB -0.617 62.549 63.200 -0.056 0.000 0.808 114 S HN 0.634 nan 8.310 nan 0.000 0.478 115 R N -0.516 119.781 120.500 -0.339 0.000 2.148 115 R HA 0.071 4.411 4.340 0.000 0.000 0.227 115 R C -0.208 175.988 176.300 -0.172 0.000 1.103 115 R CA 0.396 56.282 56.100 -0.358 0.000 0.983 115 R CB -0.249 29.683 30.300 -0.613 0.000 0.874 115 R HN 0.388 nan 8.270 nan 0.000 0.451 116 F N 2.019 121.949 119.950 -0.033 0.000 2.545 116 F HA 0.004 4.531 4.527 0.000 0.000 0.348 116 F C 0.725 176.533 175.800 0.014 0.000 1.163 116 F CA -1.112 56.915 58.000 0.044 0.000 1.331 116 F CB -0.175 38.891 39.000 0.109 0.000 1.138 116 F HN 0.168 nan 8.300 nan 0.000 0.602 117 N N -0.726 118.114 118.700 0.233 0.000 2.454 117 N HA 0.038 4.778 4.740 0.000 0.000 0.254 117 N C 0.793 176.361 175.510 0.097 0.000 1.228 117 N CA 0.405 53.523 53.050 0.114 0.000 0.900 117 N CB 0.448 38.981 38.487 0.076 0.000 1.089 117 N HN 0.559 nan 8.380 nan 0.000 0.449 118 S N 1.393 117.130 115.700 0.060 0.000 2.461 118 S HA -0.291 4.180 4.470 0.000 0.000 0.246 118 S C 1.645 176.263 174.600 0.030 0.000 1.007 118 S CA 0.950 59.177 58.200 0.045 0.000 0.976 118 S CB -0.393 62.823 63.200 0.027 0.000 0.763 118 S HN 0.725 nan 8.310 nan 0.000 0.508 119 R N -0.172 120.340 120.500 0.019 0.000 2.080 119 R HA 0.197 4.537 4.340 0.000 0.000 0.222 119 R C 2.314 178.596 176.300 -0.030 0.000 1.107 119 R CA 0.905 57.000 56.100 -0.008 0.000 0.980 119 R CB -0.347 29.944 30.300 -0.015 0.000 0.879 119 R HN 0.462 nan 8.270 nan 0.000 0.439 120 L N 1.538 122.747 121.223 -0.024 0.000 2.083 120 L HA -0.161 4.179 4.340 0.000 0.000 0.209 120 L C 1.924 178.780 176.870 -0.024 0.000 1.083 120 L CA 1.752 56.538 54.840 -0.089 0.000 0.752 120 L CB -0.367 41.619 42.059 -0.122 0.000 0.899 120 L HN 0.189 nan 8.230 nan 0.000 0.433 121 Q N -0.756 119.092 119.800 0.081 0.000 2.096 121 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 121 Q C 2.092 178.115 176.000 0.038 0.000 0.982 121 Q CA 1.725 57.592 55.803 0.107 0.000 0.850 121 Q CB -0.240 28.565 28.738 0.111 0.000 0.901 121 Q HN 0.524 nan 8.270 nan 0.000 0.422 122 E N 1.309 121.513 120.200 0.007 0.000 2.106 122 E HA -0.141 4.210 4.350 0.000 0.000 0.192 122 E C 1.810 178.384 176.600 -0.042 0.000 0.984 122 E CA 1.231 57.623 56.400 -0.012 0.000 0.806 122 E CB 0.046 29.736 29.700 -0.016 0.000 0.750 122 E HN 0.185 nan 8.360 nan 0.000 0.458 123 R N -0.239 120.215 120.500 -0.077 0.000 2.075 123 R HA -0.016 4.324 4.340 0.000 0.000 0.232 123 R C 2.536 178.767 176.300 -0.115 0.000 1.126 123 R CA 1.526 57.553 56.100 -0.121 0.000 0.963 123 R CB -0.378 29.808 30.300 -0.191 0.000 0.858 123 R HN 0.273 nan 8.270 nan 0.000 0.435 124 I N 0.286 120.801 120.570 -0.093 0.000 2.127 124 I HA -0.327 3.843 4.170 0.000 0.000 0.241 124 I C 2.786 178.903 176.117 0.001 0.000 1.075 124 I CA 1.300 62.581 61.300 -0.031 0.000 1.334 124 I CB -0.323 37.723 38.000 0.076 0.000 1.040 124 I HN 0.174 nan 8.210 nan 0.000 0.405 125 R N 1.281 121.788 120.500 0.011 0.000 2.105 125 R HA -0.264 4.077 4.340 0.000 0.000 0.239 125 R C 2.283 178.576 176.300 -0.011 0.000 1.135 125 R CA 1.941 58.049 56.100 0.013 0.000 0.967 125 R CB -0.108 30.201 30.300 0.017 0.000 0.861 125 R HN 0.104 nan 8.270 nan 0.000 0.442 126 K N 0.259 120.639 120.400 -0.034 0.000 2.062 126 K HA 0.040 4.360 4.320 0.000 0.000 0.205 126 K C 1.919 178.479 176.600 -0.066 0.000 1.051 126 K CA 2.012 58.268 56.287 -0.051 0.000 0.941 126 K CB -0.247 32.216 32.500 -0.062 0.000 0.719 126 K HN 0.069 nan 8.250 nan 0.000 0.440 127 S N 1.175 116.832 115.700 -0.071 0.000 2.370 127 S HA -0.158 4.312 4.470 0.000 0.000 0.226 127 S C 1.682 176.255 174.600 -0.045 0.000 1.033 127 S CA 1.659 59.815 58.200 -0.074 0.000 1.011 127 S CB -0.344 62.810 63.200 -0.077 0.000 0.852 127 S HN 0.444 nan 8.310 nan 0.000 0.457 128 E N 1.391 121.582 120.200 -0.014 0.000 2.047 128 E HA -0.090 4.260 4.350 0.000 0.000 0.191 128 E C 2.466 179.062 176.600 -0.007 0.000 0.987 128 E CA 1.015 57.420 56.400 0.008 0.000 0.799 128 E CB -0.311 29.410 29.700 0.034 0.000 0.752 128 E HN 0.511 nan 8.360 nan 0.000 0.449 129 A N 1.760 124.569 122.820 -0.019 0.000 1.883 129 A HA -0.193 4.128 4.320 0.000 0.000 0.217 129 A C 2.250 179.802 177.584 -0.054 0.000 1.186 129 A CA 1.340 53.363 52.037 -0.025 0.000 0.624 129 A CB -0.725 18.259 19.000 -0.025 0.000 0.822 129 A HN 0.252 nan 8.150 nan 0.000 0.444 130 L N 0.586 121.745 121.223 -0.106 0.000 2.081 130 L HA -0.161 4.179 4.340 0.000 0.000 0.212 130 L C 2.268 178.995 176.870 -0.239 0.000 1.080 130 L CA 3.082 57.790 54.840 -0.220 0.000 0.754 130 L CB -0.824 41.052 42.059 -0.306 0.000 0.893 130 L HN 0.550 nan 8.230 nan 0.000 0.433 131 T N -4.484 110.014 114.554 -0.092 0.000 3.054 131 T HA 0.370 4.720 4.350 0.000 0.000 0.255 131 T C 1.690 176.433 174.700 0.072 0.000 1.035 131 T CA 0.244 62.380 62.100 0.061 0.000 0.941 131 T CB -0.236 68.685 68.868 0.088 0.000 1.026 131 T HN 0.307 nan 8.240 nan 0.000 0.533 132 A N 1.649 124.491 122.820 0.036 0.000 2.024 132 A HA 0.233 4.553 4.320 0.000 0.000 0.220 132 A C 2.349 179.957 177.584 0.039 0.000 1.164 132 A CA 1.403 53.461 52.037 0.034 0.000 0.643 132 A CB -1.215 17.798 19.000 0.022 0.000 0.806 132 A HN 0.632 nan 8.150 nan 0.000 0.451 133 G N -0.804 108.029 108.800 0.054 0.000 3.141 133 G HA2 0.132 4.093 3.960 0.000 0.000 0.218 133 G HA3 0.132 4.093 3.960 0.000 0.000 0.218 133 G C 0.158 175.086 174.900 0.047 0.000 1.170 133 G CA -0.406 44.722 45.100 0.046 0.000 0.769 133 G HN 0.389 nan 8.290 nan 0.000 0.546 134 N N 0.765 119.502 118.700 0.063 0.000 2.453 134 N HA 0.214 4.954 4.740 0.000 0.000 0.253 134 N C 1.231 176.752 175.510 0.018 0.000 1.252 134 N CA 0.577 53.651 53.050 0.041 0.000 0.917 134 N CB 1.381 39.910 38.487 0.069 0.000 1.117 134 N HN 0.130 nan 8.380 nan 0.000 0.442 135 T N -3.329 111.226 114.554 0.002 0.000 3.084 135 T HA 0.329 4.679 4.350 0.000 0.000 0.270 135 T C 0.988 175.684 174.700 -0.007 0.000 1.008 135 T CA -0.323 61.774 62.100 -0.004 0.000 0.900 135 T CB 0.091 68.953 68.868 -0.009 0.000 1.084 135 T HN 0.370 nan 8.240 nan 0.000 0.538 136 G N 2.013 110.811 108.800 -0.003 0.000 3.229 136 G HA2 0.517 4.477 3.960 0.000 0.000 0.165 136 G HA3 0.517 4.477 3.960 0.000 0.000 0.165 136 G C -0.164 174.734 174.900 -0.004 0.000 1.753 136 G CA -0.757 44.341 45.100 -0.003 0.000 1.054 136 G HN 0.468 nan 8.290 nan 0.000 0.544 137 L N 0.565 121.790 121.223 0.004 0.000 2.453 137 L HA 0.415 4.755 4.340 0.000 0.000 0.272 137 L C 0.091 176.957 176.870 -0.006 0.000 1.182 137 L CA 0.315 55.153 54.840 -0.003 0.000 0.858 137 L CB 0.875 42.941 42.059 0.011 0.000 1.120 137 L HN 0.240 nan 8.230 nan 0.000 0.474 138 T N 6.614 121.146 114.554 -0.037 0.000 2.744 138 T HA 0.419 4.769 4.350 0.000 0.000 0.291 138 T C -0.618 174.061 174.700 -0.035 0.000 0.957 138 T CA -0.178 61.898 62.100 -0.041 0.000 1.002 138 T CB 0.607 69.425 68.868 -0.084 0.000 0.919 138 T HN 0.505 nan 8.240 nan 0.000 0.468 139 L N 5.332 126.560 121.223 0.008 0.000 2.262 139 L HA 0.474 4.814 4.340 0.000 0.000 0.288 139 L C -0.554 176.341 176.870 0.041 0.000 1.035 139 L CA -0.330 54.531 54.840 0.034 0.000 0.820 139 L CB 0.249 42.342 42.059 0.058 0.000 1.204 139 L HN 0.505 nan 8.230 nan 0.000 0.424 140 N N 6.324 125.049 118.700 0.041 0.000 2.437 140 N HA 0.465 5.205 4.740 0.000 0.000 0.259 140 N C -1.049 174.510 175.510 0.082 0.000 0.983 140 N CA -0.537 52.547 53.050 0.057 0.000 0.937 140 N CB 1.360 39.870 38.487 0.039 0.000 1.122 140 N HN 0.409 nan 8.380 nan 0.000 0.499 141 I N 2.051 122.684 120.570 0.105 0.000 2.307 141 I HA 0.277 4.447 4.170 0.000 0.000 0.289 141 I C 0.279 176.464 176.117 0.113 0.000 1.021 141 I CA -0.811 60.552 61.300 0.105 0.000 1.224 141 I CB 0.611 38.697 38.000 0.143 0.000 1.376 141 I HN 0.516 nan 8.210 nan 0.000 0.470 142 A N 6.276 129.168 122.820 0.120 0.000 2.376 142 A HA 0.662 4.982 4.320 0.000 0.000 0.298 142 A C 0.342 178.070 177.584 0.240 0.000 1.271 142 A CA -0.296 51.854 52.037 0.188 0.000 0.926 142 A CB -0.089 19.033 19.000 0.203 0.000 1.141 142 A HN 0.818 nan 8.150 nan 0.000 0.539 143 A N 3.474 126.428 122.820 0.223 0.000 2.330 143 A HA 0.626 4.946 4.320 0.000 0.000 0.313 143 A C 0.467 178.253 177.584 0.336 0.000 1.124 143 A CA -0.479 51.661 52.037 0.172 0.000 0.774 143 A CB 0.197 19.097 19.000 -0.168 0.000 1.198 143 A HN 1.657 nan 8.150 nan 0.000 0.465 144 N N -0.117 118.858 118.700 0.459 0.000 2.725 144 N HA -0.242 4.498 4.740 0.000 0.000 0.251 144 N C -1.013 174.520 175.510 0.038 0.000 1.031 144 N CA 1.287 54.574 53.050 0.394 0.000 0.720 144 N CB -1.768 36.821 38.487 0.170 0.000 0.930 144 N HN 0.810 nan 8.380 nan 0.000 0.543 145 Y N -0.345 120.038 120.300 0.138 0.000 2.446 145 Y HA 0.693 5.243 4.550 0.000 0.000 0.338 145 Y C 0.633 176.713 175.900 0.300 0.000 1.055 145 Y CA 0.148 58.339 58.100 0.152 0.000 1.101 145 Y CB 1.789 40.429 38.460 0.300 0.000 1.221 145 Y HN 0.228 nan 8.280 nan 0.000 0.460 146 G N 1.794 110.098 108.800 -0.826 0.000 2.766 146 G HA2 0.403 4.363 3.960 0.000 0.000 0.297 146 G HA3 0.403 4.363 3.960 0.000 0.000 0.297 146 G C 0.285 174.887 174.900 -0.496 0.000 1.431 146 G CA -0.276 44.623 45.100 -0.336 0.000 1.042 146 G HN 1.021 nan 8.290 nan 0.000 0.542 147 G N 0.696 109.461 108.800 -0.059 0.000 2.442 147 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 147 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 147 G C 1.632 176.562 174.900 0.050 0.000 1.141 147 G CA 0.788 45.935 45.100 0.079 0.000 0.763 147 G HN 0.601 nan 8.290 nan 0.000 0.554 148 R N -1.170 119.362 120.500 0.054 0.000 2.075 148 R HA -0.068 4.273 4.340 0.000 0.000 0.232 148 R C 2.279 178.584 176.300 0.008 0.000 1.126 148 R CA 1.239 57.367 56.100 0.046 0.000 0.963 148 R CB -0.427 29.911 30.300 0.065 0.000 0.858 148 R HN 0.559 nan 8.270 nan 0.000 0.435 149 W N 2.726 123.952 121.300 -0.124 0.000 2.355 149 W HA -0.214 4.446 4.660 0.001 0.000 0.309 149 W C 1.802 178.245 176.519 -0.127 0.000 1.206 149 W CA 1.671 58.938 57.345 -0.130 0.000 1.284 149 W CB -0.426 28.929 29.460 -0.176 0.000 1.145 149 W HN 0.027 nan 8.180 nan 0.000 0.502 150 D N 0.565 120.786 120.400 -0.299 0.000 2.106 150 D HA -0.256 4.384 4.640 0.000 0.000 0.191 150 D C 2.096 178.155 176.300 -0.400 0.000 0.997 150 D CA 2.546 56.299 54.000 -0.411 0.000 0.834 150 D CB -0.605 40.230 40.800 0.058 0.000 0.956 150 D HN 0.335 nan 8.370 nan 0.000 0.448 151 I N 0.008 120.444 120.570 -0.222 0.000 2.163 151 I HA -0.261 3.910 4.170 0.000 0.000 0.243 151 I C 2.666 178.614 176.117 -0.282 0.000 1.085 151 I CA 0.566 61.738 61.300 -0.213 0.000 1.347 151 I CB -0.260 37.706 38.000 -0.057 0.000 1.044 151 I HN -0.062 nan 8.210 nan 0.000 0.408 152 V N 1.476 121.216 119.914 -0.289 0.000 2.380 152 V HA -0.331 3.789 4.120 0.000 0.000 0.251 152 V C 2.559 178.430 176.094 -0.372 0.000 1.063 152 V CA 2.462 64.591 62.300 -0.285 0.000 1.055 152 V CB -0.922 30.758 31.823 -0.238 0.000 0.657 152 V HN 0.624 nan 8.190 nan 0.000 0.455 153 Q N 1.010 120.459 119.800 -0.585 0.000 2.172 153 Q HA -0.006 4.334 4.340 0.000 0.000 0.200 153 Q C 2.131 177.939 176.000 -0.321 0.000 0.964 153 Q CA 2.083 57.578 55.803 -0.513 0.000 0.855 153 Q CB -1.158 27.113 28.738 -0.779 0.000 0.918 153 Q HN 0.430 nan 8.270 nan 0.000 0.444 154 G N 0.565 109.177 108.800 -0.313 0.000 2.421 154 G HA2 -0.120 3.840 3.960 0.000 0.000 0.217 154 G HA3 -0.120 3.840 3.960 0.000 0.000 0.217 154 G C 1.415 176.159 174.900 -0.260 0.000 1.143 154 G CA 0.740 45.703 45.100 -0.229 0.000 0.784 154 G HN 0.243 nan 8.290 nan 0.000 0.541 155 V N 0.805 120.566 119.914 -0.255 0.000 2.244 155 V HA -0.176 3.944 4.120 0.000 0.000 0.244 155 V C 2.926 178.904 176.094 -0.193 0.000 1.042 155 V CA 2.060 64.231 62.300 -0.214 0.000 1.006 155 V CB -0.505 31.214 31.823 -0.173 0.000 0.641 155 V HN 0.310 nan 8.190 nan 0.000 0.446 156 R N -0.362 120.030 120.500 -0.179 0.000 2.103 156 R HA -0.232 4.108 4.340 0.000 0.000 0.242 156 R C 2.400 178.609 176.300 -0.152 0.000 1.142 156 R CA 1.804 57.818 56.100 -0.144 0.000 0.960 156 R CB -0.406 29.817 30.300 -0.128 0.000 0.858 156 R HN 0.624 nan 8.270 nan 0.000 0.439 157 Q N 0.466 120.156 119.800 -0.183 0.000 2.061 157 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 157 Q C 2.295 178.129 176.000 -0.276 0.000 0.984 157 Q CA 1.410 57.094 55.803 -0.197 0.000 0.846 157 Q CB -0.166 28.459 28.738 -0.189 0.000 0.902 157 Q HN 0.384 nan 8.270 nan 0.000 0.421 158 L N 0.054 121.066 121.223 -0.351 0.000 2.017 158 L HA -0.196 4.145 4.340 0.000 0.000 0.208 158 L C 2.587 179.343 176.870 -0.191 0.000 1.073 158 L CA 0.920 55.568 54.840 -0.321 0.000 0.745 158 L CB -0.788 41.091 42.059 -0.300 0.000 0.894 158 L HN 0.233 nan 8.230 nan 0.000 0.432 159 A N 0.243 122.970 122.820 -0.155 0.000 1.873 159 A HA -0.320 4.001 4.320 0.000 0.000 0.218 159 A C 2.161 179.689 177.584 -0.093 0.000 1.193 159 A CA 2.245 54.218 52.037 -0.107 0.000 0.629 159 A CB -0.654 18.290 19.000 -0.094 0.000 0.826 159 A HN 0.423 nan 8.150 nan 0.000 0.447 160 E N -0.025 120.115 120.200 -0.099 0.000 2.049 160 E HA -0.223 4.127 4.350 0.000 0.000 0.198 160 E C 1.968 178.523 176.600 -0.076 0.000 1.007 160 E CA 2.058 58.410 56.400 -0.079 0.000 0.809 160 E CB -0.206 29.446 29.700 -0.080 0.000 0.749 160 E HN 0.630 nan 8.360 nan 0.000 0.450 161 K N -0.613 119.728 120.400 -0.099 0.000 2.209 161 K HA -0.096 4.225 4.320 0.000 0.000 0.204 161 K C 2.007 178.568 176.600 -0.066 0.000 1.048 161 K CA 1.061 57.299 56.287 -0.081 0.000 0.940 161 K CB 0.035 32.474 32.500 -0.103 0.000 0.729 161 K HN 0.063 nan 8.250 nan 0.000 0.451 162 V N 1.021 120.892 119.914 -0.072 0.000 2.407 162 V HA -0.221 3.899 4.120 0.000 0.000 0.245 162 V C 2.376 178.443 176.094 -0.044 0.000 1.041 162 V CA 1.512 63.779 62.300 -0.056 0.000 1.040 162 V CB -0.276 31.512 31.823 -0.058 0.000 0.671 162 V HN 0.358 nan 8.190 nan 0.000 0.455 163 Q N 0.352 120.124 119.800 -0.046 0.000 2.050 163 Q HA -0.277 4.063 4.340 0.000 0.000 0.202 163 Q C 2.317 178.299 176.000 -0.030 0.000 0.980 163 Q CA 2.087 57.868 55.803 -0.036 0.000 0.840 163 Q CB -0.137 28.579 28.738 -0.037 0.000 0.898 163 Q HN 0.854 nan 8.270 nan 0.000 0.424 164 Q N -1.370 118.411 119.800 -0.031 0.000 2.500 164 Q HA -0.002 4.338 4.340 0.000 0.000 0.213 164 Q C 0.854 176.841 176.000 -0.022 0.000 0.974 164 Q CA 0.951 56.739 55.803 -0.025 0.000 0.918 164 Q CB 0.211 28.934 28.738 -0.025 0.000 0.980 164 Q HN 0.478 nan 8.270 nan 0.000 0.505 165 G N 0.869 109.654 108.800 -0.025 0.000 2.141 165 G HA2 -0.224 3.736 3.960 0.000 0.000 0.231 165 G HA3 -0.224 3.736 3.960 0.000 0.000 0.231 165 G C 0.469 175.357 174.900 -0.021 0.000 0.984 165 G CA 0.219 45.306 45.100 -0.021 0.000 0.660 165 G HN 0.385 nan 8.290 nan 0.000 0.525 166 N N -0.746 117.939 118.700 -0.025 0.000 2.325 166 N HA 0.226 4.966 4.740 0.000 0.000 0.182 166 N C 0.196 175.690 175.510 -0.026 0.000 1.088 166 N CA 0.374 53.410 53.050 -0.022 0.000 0.879 166 N CB 0.600 39.074 38.487 -0.021 0.000 0.983 166 N HN 0.509 nan 8.380 nan 0.000 0.471 167 L N 1.327 122.529 121.223 -0.034 0.000 2.386 167 L HA 0.381 4.721 4.340 0.000 0.000 0.271 167 L C -1.135 175.715 176.870 -0.034 0.000 0.993 167 L CA -0.507 54.310 54.840 -0.038 0.000 0.819 167 L CB 1.914 43.938 42.059 -0.060 0.000 1.294 167 L HN -0.162 nan 8.230 nan 0.000 0.414 168 Q N 5.433 125.216 119.800 -0.028 0.000 2.307 168 Q HA 0.358 4.699 4.340 0.000 0.000 0.262 168 Q C -2.004 173.981 176.000 -0.025 0.000 0.961 168 Q CA -1.936 53.854 55.803 -0.023 0.000 0.882 168 Q CB 1.724 30.452 28.738 -0.016 0.000 1.264 168 Q HN 0.424 nan 8.270 nan 0.000 0.446 169 P HA -0.261 nan 4.420 nan 0.000 0.219 169 P C 0.863 178.153 177.300 -0.017 0.000 1.161 169 P CA 1.824 64.909 63.100 -0.026 0.000 0.909 169 P CB 0.194 31.881 31.700 -0.022 0.000 0.793 170 D N -0.667 119.727 120.400 -0.011 0.000 2.384 170 D HA -0.198 4.442 4.640 0.000 0.000 0.222 170 D C 1.279 177.578 176.300 -0.002 0.000 0.976 170 D CA 1.083 55.080 54.000 -0.004 0.000 0.915 170 D CB -0.653 40.146 40.800 -0.003 0.000 0.896 170 D HN 0.373 nan 8.370 nan 0.000 0.523 171 Q N -0.155 119.640 119.800 -0.007 0.000 2.384 171 Q HA 0.242 4.583 4.340 0.000 0.000 0.207 171 Q C 0.718 176.716 176.000 -0.003 0.000 0.904 171 Q CA -0.184 55.616 55.803 -0.004 0.000 0.933 171 Q CB 0.824 29.557 28.738 -0.008 0.000 1.077 171 Q HN 0.319 nan 8.270 nan 0.000 0.522 172 I N 3.838 124.401 120.570 -0.012 0.000 2.581 172 I HA -0.063 4.107 4.170 0.000 0.000 0.285 172 I C -0.086 176.039 176.117 0.012 0.000 1.129 172 I CA -0.007 61.284 61.300 -0.015 0.000 1.397 172 I CB 0.074 38.053 38.000 -0.035 0.000 1.399 172 I HN 0.175 nan 8.210 nan 0.000 0.537 173 D N 3.967 124.385 120.400 0.030 0.000 2.687 173 D HA 0.207 4.847 4.640 0.000 0.000 0.264 173 D C 0.534 176.902 176.300 0.115 0.000 1.091 173 D CA -0.687 53.352 54.000 0.065 0.000 1.123 173 D CB 0.595 41.430 40.800 0.059 0.000 1.407 173 D HN 0.371 nan 8.370 nan 0.000 0.591 174 E N -0.528 119.776 120.200 0.174 0.000 2.058 174 E HA -0.220 4.131 4.350 0.000 0.000 0.194 174 E C 1.391 178.179 176.600 0.314 0.000 0.997 174 E CA 1.641 58.234 56.400 0.322 0.000 0.801 174 E CB 0.021 29.879 29.700 0.264 0.000 0.746 174 E HN 0.455 nan 8.360 nan 0.000 0.450 175 E N 0.398 120.716 120.200 0.197 0.000 2.118 175 E HA -0.196 4.155 4.350 0.000 0.000 0.195 175 E C 1.862 178.529 176.600 0.112 0.000 0.992 175 E CA 1.031 57.525 56.400 0.158 0.000 0.804 175 E CB -0.165 29.598 29.700 0.105 0.000 0.741 175 E HN 0.257 nan 8.360 nan 0.000 0.458 176 M N -0.224 119.425 119.600 0.082 0.000 2.099 176 M HA -0.098 4.382 4.480 0.000 0.000 0.262 176 M C 1.922 178.251 176.300 0.048 0.000 1.067 176 M CA 1.098 56.435 55.300 0.061 0.000 1.124 176 M CB 0.010 32.627 32.600 0.028 0.000 1.353 176 M HN 0.245 nan 8.290 nan 0.000 0.410 177 L N 0.839 122.028 121.223 -0.056 0.000 2.141 177 L HA -0.171 4.169 4.340 0.000 0.000 0.209 177 L C 1.789 178.416 176.870 -0.405 0.000 1.094 177 L CA 1.832 56.503 54.840 -0.281 0.000 0.763 177 L CB -1.030 40.730 42.059 -0.498 0.000 0.908 177 L HN 0.369 nan 8.230 nan 0.000 0.437 178 N N -0.637 117.974 118.700 -0.148 0.000 2.272 178 N HA -0.221 4.519 4.740 0.000 0.000 0.185 178 N C 1.736 177.241 175.510 -0.008 0.000 1.014 178 N CA 1.287 54.359 53.050 0.036 0.000 0.870 178 N CB -0.029 38.698 38.487 0.399 0.000 0.975 178 N HN 0.550 nan 8.380 nan 0.000 0.433 179 Q N -1.767 117.992 119.800 -0.068 0.000 2.432 179 Q HA -0.000 4.340 4.340 0.000 0.000 0.205 179 Q C 0.394 175.973 176.000 -0.700 0.000 0.945 179 Q CA 0.665 56.308 55.803 -0.266 0.000 0.924 179 Q CB 0.248 28.837 28.738 -0.248 0.000 1.016 179 Q HN 0.614 nan 8.270 nan 0.000 0.503 180 H N -1.370 117.515 119.070 -0.309 0.000 2.674 180 H HA 0.134 4.690 4.556 0.000 0.000 0.274 180 H C -0.053 175.150 175.328 -0.208 0.000 1.121 180 H CA -0.384 55.486 56.048 -0.297 0.000 1.132 180 H CB 0.665 30.268 29.762 -0.265 0.000 1.606 180 H HN -0.009 nan 8.280 nan 0.000 0.558 181 V N -2.124 117.724 119.914 -0.110 0.000 2.973 181 V HA 0.289 4.409 4.120 0.000 0.000 0.314 181 V C 0.723 176.880 176.094 0.105 0.000 1.066 181 V CA -1.385 60.858 62.300 -0.096 0.000 1.021 181 V CB 1.155 32.838 31.823 -0.234 0.000 1.076 181 V HN 0.152 nan 8.190 nan 0.000 0.462 182 C N 4.163 123.534 119.300 0.117 0.000 2.665 182 C HA 0.306 4.766 4.460 0.000 0.000 0.416 182 C C 1.468 176.507 174.990 0.082 0.000 1.305 182 C CA 0.305 59.413 59.018 0.151 0.000 1.903 182 C CB -0.810 27.068 27.740 0.229 0.000 2.704 182 C HN 1.098 nan 8.230 nan 0.000 0.629 183 M N 0.202 119.789 119.600 -0.020 0.000 2.899 183 M HA -0.231 4.249 4.480 0.000 0.000 0.195 183 M C 0.886 177.108 176.300 -0.130 0.000 0.603 183 M CA 1.313 56.565 55.300 -0.081 0.000 0.712 183 M CB -2.128 30.506 32.600 0.058 0.000 2.569 183 M HN 1.083 nan 8.290 nan 0.000 0.406 184 H N 0.673 119.762 119.070 0.033 0.000 2.457 184 H HA -0.096 4.461 4.556 0.000 0.000 0.297 184 H C 1.816 177.158 175.328 0.023 0.000 1.092 184 H CA 1.743 57.804 56.048 0.022 0.000 1.309 184 H CB -0.373 29.362 29.762 -0.046 0.000 1.382 184 H HN 0.741 nan 8.280 nan 0.000 0.535 185 E N 2.030 121.881 120.200 -0.582 0.000 2.418 185 E HA -0.035 4.315 4.350 0.000 0.000 0.197 185 E C 0.265 176.809 176.600 -0.094 0.000 1.026 185 E CA 0.177 56.432 56.400 -0.241 0.000 0.862 185 E CB -0.003 29.509 29.700 -0.313 0.000 0.799 185 E HN 0.558 nan 8.360 nan 0.000 0.518 186 L N 0.811 121.990 121.223 -0.072 0.000 2.376 186 L HA 0.534 4.874 4.340 0.000 0.000 0.267 186 L C 0.585 177.492 176.870 0.062 0.000 1.035 186 L CA -0.891 53.938 54.840 -0.019 0.000 0.800 186 L CB 0.957 42.976 42.059 -0.068 0.000 1.290 186 L HN -0.078 nan 8.230 nan 0.000 0.462 187 A N 0.858 123.722 122.820 0.073 0.000 2.520 187 A HA 0.332 4.653 4.320 0.000 0.000 0.235 187 A C -2.281 175.416 177.584 0.189 0.000 1.065 187 A CA -0.658 51.446 52.037 0.110 0.000 0.764 187 A CB -0.785 18.273 19.000 0.098 0.000 1.002 187 A HN 0.411 nan 8.150 nan 0.000 0.502 188 P HA 0.169 nan 4.420 nan 0.000 0.270 188 P C -0.568 176.744 177.300 0.021 0.000 1.223 188 P CA -0.293 62.867 63.100 0.098 0.000 0.785 188 P CB 0.401 32.156 31.700 0.091 0.000 0.923 189 V N 3.124 122.938 119.914 -0.167 0.000 2.446 189 V HA -0.026 4.094 4.120 0.000 0.000 0.276 189 V C 1.110 177.123 176.094 -0.135 0.000 1.030 189 V CA 0.961 63.033 62.300 -0.380 0.000 1.033 189 V CB 0.019 31.577 31.823 -0.443 0.000 0.993 189 V HN 0.584 nan 8.190 nan 0.000 0.477 190 D N 3.259 123.588 120.400 -0.119 0.000 2.277 190 D HA 0.133 4.773 4.640 0.000 0.000 0.209 190 D C 0.198 176.415 176.300 -0.137 0.000 0.970 190 D CA 0.721 54.671 54.000 -0.084 0.000 0.874 190 D CB 0.894 41.528 40.800 -0.277 0.000 0.982 190 D HN 0.373 nan 8.370 nan 0.000 0.504 191 L N 0.912 122.008 121.223 -0.213 0.000 2.516 191 L HA 0.294 4.634 4.340 0.000 0.000 0.267 191 L C -1.543 175.258 176.870 -0.113 0.000 0.957 191 L CA -0.618 54.122 54.840 -0.166 0.000 0.860 191 L CB 2.226 44.080 42.059 -0.343 0.000 1.265 191 L HN -0.363 nan 8.230 nan 0.000 0.403 192 V N 6.378 126.245 119.914 -0.079 0.000 2.398 192 V HA 0.527 4.647 4.120 0.000 0.000 0.286 192 V C 0.105 176.128 176.094 -0.118 0.000 1.026 192 V CA -0.309 61.943 62.300 -0.078 0.000 0.868 192 V CB 1.447 33.234 31.823 -0.059 0.000 0.982 192 V HN 0.605 nan 8.190 nan 0.000 0.443 193 I N 5.213 125.703 120.570 -0.134 0.000 2.404 193 I HA 0.596 4.766 4.170 0.000 0.000 0.293 193 I C 0.011 176.007 176.117 -0.201 0.000 0.992 193 I CA -0.563 60.654 61.300 -0.139 0.000 1.149 193 I CB 1.762 39.626 38.000 -0.228 0.000 1.315 193 I HN 0.549 nan 8.210 nan 0.000 0.446 194 R N 4.653 125.052 120.500 -0.168 0.000 2.435 194 R HA 0.445 4.785 4.340 0.000 0.000 0.308 194 R C -0.408 175.920 176.300 0.048 0.000 0.975 194 R CA -0.393 55.673 56.100 -0.057 0.000 0.867 194 R CB 1.415 31.803 30.300 0.146 0.000 1.171 194 R HN 0.812 nan 8.270 nan 0.000 0.470 195 T N 0.336 114.883 114.554 -0.012 0.000 2.824 195 T HA 0.521 4.872 4.350 0.000 0.000 0.277 195 T C 1.066 175.842 174.700 0.127 0.000 0.975 195 T CA 0.315 62.474 62.100 0.098 0.000 0.966 195 T CB 1.554 70.511 68.868 0.148 0.000 1.054 195 T HN 0.836 nan 8.240 nan 0.000 0.533 196 G N -0.791 108.103 108.800 0.157 0.000 2.175 196 G HA2 0.159 4.119 3.960 0.000 0.000 0.244 196 G HA3 0.159 4.119 3.960 0.000 0.000 0.244 196 G C 1.230 176.184 174.900 0.090 0.000 0.982 196 G CA 0.567 45.741 45.100 0.123 0.000 0.641 196 G HN 2.326 nan 8.290 nan 0.000 0.527 197 G N -0.995 107.872 108.800 0.112 0.000 2.320 197 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 197 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 197 G C 0.204 175.043 174.900 -0.101 0.000 1.033 197 G CA 0.943 46.067 45.100 0.040 0.000 0.620 197 G HN 1.109 nan 8.290 nan 0.000 0.517 198 E N 1.428 121.601 120.200 -0.045 0.000 2.338 198 E HA 0.405 4.756 4.350 0.000 0.000 0.272 198 E C -0.275 176.287 176.600 -0.063 0.000 1.029 198 E CA -0.263 56.056 56.400 -0.135 0.000 0.872 198 E CB 0.427 30.097 29.700 -0.049 0.000 1.015 198 E HN 0.474 nan 8.360 nan 0.000 0.417 199 H N 3.222 122.065 119.070 -0.379 0.000 2.432 199 H HA 0.290 4.846 4.556 0.000 0.000 0.226 199 H C 0.043 175.041 175.328 -0.550 0.000 1.634 199 H CA -0.334 55.134 56.048 -0.968 0.000 1.253 199 H CB -0.414 28.829 29.762 -0.865 0.000 1.584 199 H HN 0.363 nan 8.280 nan 0.000 0.545 200 R N -0.723 119.747 120.500 -0.049 0.000 2.692 200 R HA 0.333 4.673 4.340 0.000 0.000 0.269 200 R C -0.427 176.021 176.300 0.247 0.000 1.030 200 R CA -0.861 55.296 56.100 0.096 0.000 0.882 200 R CB 0.628 30.953 30.300 0.041 0.000 1.250 200 R HN -0.125 nan 8.270 nan 0.000 0.465 201 I N 0.551 121.256 120.570 0.225 0.000 2.500 201 I HA -0.027 4.143 4.170 0.000 0.000 0.252 201 I C 0.300 176.558 176.117 0.236 0.000 1.142 201 I CA 0.702 62.146 61.300 0.239 0.000 1.451 201 I CB -1.140 36.969 38.000 0.181 0.000 1.093 201 I HN 0.841 nan 8.210 nan 0.000 0.430 202 S N 2.229 118.040 115.700 0.185 0.000 3.682 202 S HA -0.251 4.219 4.470 0.000 0.000 0.354 202 S C 0.718 175.468 174.600 0.249 0.000 1.034 202 S CA 0.857 59.171 58.200 0.191 0.000 1.084 202 S CB -1.787 61.533 63.200 0.199 0.000 0.903 202 S HN 0.658 nan 8.310 nan 0.000 0.470 203 N N -1.167 117.653 118.700 0.200 0.000 2.725 203 N HA -0.192 4.548 4.740 0.000 0.000 0.249 203 N C -0.113 175.551 175.510 0.257 0.000 1.103 203 N CA 1.322 54.490 53.050 0.196 0.000 0.707 203 N CB -1.358 37.234 38.487 0.176 0.000 1.043 203 N HN 0.581 nan 8.380 nan 0.000 0.553 204 F N 0.658 120.596 119.950 -0.020 0.000 2.173 204 F HA 0.468 4.995 4.527 0.001 0.000 0.219 204 F C 0.906 176.717 175.800 0.018 0.000 0.794 204 F CA -0.643 57.165 58.000 -0.319 0.000 1.131 204 F CB -0.339 38.356 39.000 -0.508 0.000 2.087 204 F HN 0.007 nan 8.300 nan 0.000 0.628 205 L N 2.216 122.987 121.223 -0.754 0.000 2.525 205 L HA -0.035 4.305 4.340 0.000 0.000 0.278 205 L C 0.480 177.269 176.870 -0.135 0.000 1.218 205 L CA 0.259 54.840 54.840 -0.432 0.000 0.878 205 L CB -0.075 41.545 42.059 -0.731 0.000 1.127 205 L HN 0.597 nan 8.230 nan 0.000 0.492 206 L N 2.265 123.492 121.223 0.006 0.000 2.691 206 L HA 0.028 4.368 4.340 0.000 0.000 0.185 206 L C 1.835 178.720 176.870 0.024 0.000 1.081 206 L CA 0.044 54.897 54.840 0.022 0.000 0.865 206 L CB -0.480 41.619 42.059 0.067 0.000 1.370 206 L HN 0.755 nan 8.230 nan 0.000 0.488 207 W N 2.350 123.622 121.300 -0.046 0.000 2.317 207 W HA -0.243 4.418 4.660 0.000 0.000 0.318 207 W C 1.880 178.366 176.519 -0.055 0.000 1.227 207 W CA 2.053 59.373 57.345 -0.041 0.000 1.269 207 W CB -0.071 29.379 29.460 -0.017 0.000 1.155 207 W HN 0.255 nan 8.180 nan 0.000 0.484 208 Q N 0.491 120.382 119.800 0.152 0.000 2.364 208 Q HA -0.122 4.218 4.340 0.000 0.000 0.207 208 Q C 1.445 177.389 176.000 -0.094 0.000 0.970 208 Q CA 1.508 57.337 55.803 0.042 0.000 0.888 208 Q CB -0.647 28.094 28.738 0.004 0.000 0.951 208 Q HN 0.496 nan 8.270 nan 0.000 0.469 209 I N -4.107 116.381 120.570 -0.138 0.000 3.891 209 I HA 0.392 4.562 4.170 0.000 0.000 0.331 209 I C 1.419 177.423 176.117 -0.189 0.000 1.406 209 I CA -0.242 60.973 61.300 -0.142 0.000 1.139 209 I CB -0.487 37.438 38.000 -0.124 0.000 1.056 209 I HN -0.077 nan 8.210 nan 0.000 0.399 210 A N 0.728 123.358 122.820 -0.317 0.000 1.997 210 A HA -0.192 4.129 4.320 0.000 0.000 0.221 210 A C 1.629 178.764 177.584 -0.748 0.000 1.172 210 A CA 1.991 53.664 52.037 -0.608 0.000 0.645 210 A CB -0.874 17.595 19.000 -0.885 0.000 0.813 210 A HN 0.601 nan 8.150 nan 0.000 0.454 211 Y N -2.074 118.184 120.300 -0.069 0.000 2.563 211 Y HA 0.548 5.098 4.550 0.001 0.000 0.250 211 Y C 1.124 177.031 175.900 0.012 0.000 1.126 211 Y CA -0.737 57.348 58.100 -0.026 0.000 1.231 211 Y CB -0.281 38.165 38.460 -0.023 0.000 1.288 211 Y HN 0.300 nan 8.280 nan 0.000 0.537 212 A N 0.949 123.820 122.820 0.085 0.000 2.445 212 A HA 0.260 4.580 4.320 0.000 0.000 0.242 212 A C 0.191 177.834 177.584 0.099 0.000 1.075 212 A CA -0.261 51.819 52.037 0.072 0.000 0.777 212 A CB 0.139 19.124 19.000 -0.025 0.000 1.013 212 A HN 0.331 nan 8.150 nan 0.000 0.493 213 E N 1.299 121.598 120.200 0.165 0.000 2.338 213 E HA 0.436 4.786 4.350 0.000 0.000 0.272 213 E C -1.078 175.574 176.600 0.086 0.000 1.029 213 E CA -0.006 56.505 56.400 0.183 0.000 0.872 213 E CB 0.373 30.293 29.700 0.368 0.000 1.015 213 E HN 0.473 nan 8.360 nan 0.000 0.417 214 L N 5.281 126.531 121.223 0.044 0.000 2.296 214 L HA 0.413 4.753 4.340 0.000 0.000 0.286 214 L C -0.999 175.770 176.870 -0.168 0.000 1.023 214 L CA -1.082 53.690 54.840 -0.114 0.000 0.812 214 L CB 0.802 42.826 42.059 -0.057 0.000 1.223 214 L HN 0.646 nan 8.230 nan 0.000 0.421 215 Y N 4.141 124.128 120.300 -0.522 0.000 2.327 215 Y HA 0.512 5.063 4.550 0.000 0.000 0.325 215 Y C -1.350 174.223 175.900 -0.545 0.000 0.999 215 Y CA -0.822 57.057 58.100 -0.369 0.000 1.195 215 Y CB 1.057 39.439 38.460 -0.129 0.000 1.132 215 Y HN 0.296 nan 8.280 nan 0.000 0.455 216 F N 3.837 123.569 119.950 -0.363 0.000 2.427 216 F HA 0.586 5.113 4.527 0.000 0.000 0.346 216 F C 0.406 176.021 175.800 -0.307 0.000 1.120 216 F CA -0.598 57.258 58.000 -0.240 0.000 1.033 216 F CB 2.036 40.874 39.000 -0.270 0.000 1.126 216 F HN 0.379 nan 8.300 nan 0.000 0.462 217 T N 1.244 115.845 114.554 0.078 0.000 2.900 217 T HA 0.282 4.633 4.350 0.000 0.000 0.295 217 T C 0.282 175.092 174.700 0.184 0.000 1.044 217 T CA -0.685 61.476 62.100 0.102 0.000 0.995 217 T CB 1.137 70.139 68.868 0.223 0.000 1.072 217 T HN 0.520 nan 8.240 nan 0.000 0.473 218 D N 1.783 122.277 120.400 0.157 0.000 2.347 218 D HA 0.087 4.727 4.640 0.000 0.000 0.213 218 D C 0.872 177.265 176.300 0.155 0.000 0.985 218 D CA 0.403 54.486 54.000 0.140 0.000 0.879 218 D CB 0.018 40.878 40.800 0.101 0.000 0.919 218 D HN 0.332 nan 8.370 nan 0.000 0.526 219 V N 2.277 122.305 119.914 0.191 0.000 2.617 219 V HA -0.093 4.027 4.120 0.000 0.000 0.304 219 V C 0.954 177.190 176.094 0.237 0.000 1.040 219 V CA -0.018 62.409 62.300 0.211 0.000 1.149 219 V CB 0.332 32.310 31.823 0.259 0.000 0.914 219 V HN 0.049 nan 8.190 nan 0.000 0.487 220 L N 5.134 126.491 121.223 0.224 0.000 2.426 220 L HA 0.075 4.415 4.340 0.000 0.000 0.271 220 L C 1.485 178.489 176.870 0.224 0.000 1.169 220 L CA -0.082 54.902 54.840 0.239 0.000 0.836 220 L CB 0.375 42.619 42.059 0.308 0.000 1.112 220 L HN 0.876 nan 8.230 nan 0.000 0.465 221 W N 4.529 125.845 121.300 0.026 0.000 2.290 221 W HA -0.175 4.485 4.660 0.000 0.000 0.318 221 W C -0.924 175.546 176.519 -0.083 0.000 1.248 221 W CA 1.610 58.940 57.345 -0.026 0.000 1.263 221 W CB -0.957 28.449 29.460 -0.091 0.000 1.147 221 W HN 0.498 nan 8.180 nan 0.000 0.494 222 P HA -0.123 nan 4.420 nan 0.000 0.221 222 P C 0.724 177.670 177.300 -0.590 0.000 1.145 222 P CA 1.942 64.543 63.100 -0.831 0.000 0.795 222 P CB -0.284 30.432 31.700 -1.641 0.000 0.775 223 D N -2.337 117.892 120.400 -0.286 0.000 2.339 223 D HA 0.040 4.680 4.640 0.000 0.000 0.217 223 D C 0.083 176.303 176.300 -0.134 0.000 1.050 223 D CA -0.012 53.934 54.000 -0.091 0.000 0.856 223 D CB -0.335 40.526 40.800 0.101 0.000 0.922 223 D HN 0.163 nan 8.370 nan 0.000 0.518 224 F N 3.146 122.885 119.950 -0.352 0.000 2.434 224 F HA 0.130 4.658 4.527 0.000 0.000 0.358 224 F C 0.501 176.060 175.800 -0.402 0.000 1.136 224 F CA -0.762 57.044 58.000 -0.323 0.000 1.157 224 F CB 0.267 39.080 39.000 -0.311 0.000 1.167 224 F HN -0.171 nan 8.300 nan 0.000 0.539 225 D N 2.732 122.755 120.400 -0.628 0.000 2.624 225 D HA 0.193 4.833 4.640 0.000 0.000 0.257 225 D C 0.795 176.805 176.300 -0.482 0.000 1.167 225 D CA -0.364 53.376 54.000 -0.433 0.000 1.086 225 D CB 0.254 40.895 40.800 -0.266 0.000 1.210 225 D HN 0.354 nan 8.370 nan 0.000 0.631 226 E N -0.694 119.317 120.200 -0.316 0.000 2.085 226 E HA -0.188 4.163 4.350 0.000 0.000 0.194 226 E C 1.936 178.269 176.600 -0.444 0.000 0.994 226 E CA 1.651 57.793 56.400 -0.429 0.000 0.801 226 E CB -0.233 29.413 29.700 -0.090 0.000 0.743 226 E HN 0.355 nan 8.360 nan 0.000 0.453 227 Q N 0.675 120.312 119.800 -0.272 0.000 2.084 227 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 227 Q C 1.607 177.445 176.000 -0.270 0.000 0.978 227 Q CA 1.495 57.180 55.803 -0.197 0.000 0.844 227 Q CB -0.090 28.574 28.738 -0.124 0.000 0.898 227 Q HN 0.327 nan 8.270 nan 0.000 0.426 228 D N -0.750 119.368 120.400 -0.471 0.000 2.144 228 D HA -0.133 4.507 4.640 0.000 0.000 0.200 228 D C 1.508 177.504 176.300 -0.506 0.000 0.978 228 D CA 0.680 54.321 54.000 -0.598 0.000 0.833 228 D CB -0.135 39.968 40.800 -1.160 0.000 0.961 228 D HN 0.165 nan 8.370 nan 0.000 0.470 229 F N 2.216 121.699 119.950 -0.777 0.000 2.102 229 F HA -0.124 4.403 4.527 0.000 0.000 0.298 229 F C 2.293 177.913 175.800 -0.300 0.000 1.105 229 F CA 1.145 58.881 58.000 -0.440 0.000 1.239 229 F CB -0.382 38.061 39.000 -0.928 0.000 0.991 229 F HN -0.087 nan 8.300 nan 0.000 0.474 230 E N -0.553 119.582 120.200 -0.108 0.000 2.085 230 E HA -0.207 4.143 4.350 0.000 0.000 0.194 230 E C 2.477 179.120 176.600 0.072 0.000 0.994 230 E CA 1.062 57.516 56.400 0.090 0.000 0.801 230 E CB -0.768 28.986 29.700 0.091 0.000 0.743 230 E HN 0.522 nan 8.360 nan 0.000 0.453 231 G N 1.218 110.029 108.800 0.017 0.000 2.491 231 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 231 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 231 G C 1.690 176.600 174.900 0.016 0.000 1.180 231 G CA 1.186 46.315 45.100 0.049 0.000 0.774 231 G HN 0.381 nan 8.290 nan 0.000 0.562 232 A N 0.477 123.240 122.820 -0.095 0.000 1.877 232 A HA 0.089 4.409 4.320 0.000 0.000 0.216 232 A C 2.487 179.945 177.584 -0.210 0.000 1.186 232 A CA 1.409 53.114 52.037 -0.553 0.000 0.620 232 A CB -0.451 18.211 19.000 -0.564 0.000 0.822 232 A HN 0.362 nan 8.150 nan 0.000 0.443 233 L N -0.255 120.984 121.223 0.027 0.000 2.042 233 L HA -0.225 4.115 4.340 0.000 0.000 0.210 233 L C 2.285 179.269 176.870 0.190 0.000 1.076 233 L CA 1.367 56.258 54.840 0.085 0.000 0.749 233 L CB -0.724 41.333 42.059 -0.002 0.000 0.893 233 L HN 0.384 nan 8.230 nan 0.000 0.432 234 N N 0.229 119.014 118.700 0.141 0.000 2.188 234 N HA -0.120 4.620 4.740 0.000 0.000 0.184 234 N C 1.882 177.469 175.510 0.129 0.000 1.018 234 N CA 1.445 54.581 53.050 0.144 0.000 0.858 234 N CB -0.243 38.313 38.487 0.116 0.000 0.989 234 N HN 0.308 nan 8.380 nan 0.000 0.426 235 A N 0.595 123.483 122.820 0.114 0.000 1.902 235 A HA -0.127 4.193 4.320 0.000 0.000 0.217 235 A C 2.108 179.779 177.584 0.145 0.000 1.181 235 A CA 0.926 53.051 52.037 0.146 0.000 0.623 235 A CB -0.921 18.227 19.000 0.246 0.000 0.818 235 A HN 0.306 nan 8.150 nan 0.000 0.443 236 F N 1.156 121.110 119.950 0.007 0.000 2.075 236 F HA -0.071 4.457 4.527 0.000 0.000 0.297 236 F C 2.486 178.323 175.800 0.062 0.000 1.113 236 F CA 1.438 59.457 58.000 0.032 0.000 1.218 236 F CB -0.554 38.453 39.000 0.012 0.000 0.984 236 F HN 0.236 nan 8.300 nan 0.000 0.472 237 A N 0.128 123.016 122.820 0.114 0.000 2.032 237 A HA -0.251 4.069 4.320 0.000 0.000 0.221 237 A C 1.146 178.665 177.584 -0.108 0.000 1.165 237 A CA 1.845 53.882 52.037 -0.001 0.000 0.645 237 A CB -1.105 18.000 19.000 0.174 0.000 0.807 237 A HN 0.561 nan 8.150 nan 0.000 0.453 238 N N 0.006 118.671 118.700 -0.058 0.000 3.209 238 N HA 0.267 5.007 4.740 0.000 0.000 0.309 238 N C 0.097 175.557 175.510 -0.083 0.000 1.384 238 N CA -0.073 52.950 53.050 -0.045 0.000 1.173 238 N CB 0.169 38.664 38.487 0.013 0.000 1.460 238 N HN 0.742 nan 8.380 nan 0.000 0.534 239 R N 0.000 120.388 120.500 -0.186 0.000 2.786 239 R HA 0.000 4.340 4.340 0.000 0.000 0.208 239 R CA 0.000 55.996 56.100 -0.174 0.000 0.921 239 R CB 0.000 30.118 30.300 -0.303 0.000 0.687 239 R HN 0.000 nan 8.270 nan 0.000 0.535