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 1x08_1_A DATA FIRST_RESID 13 DATA SEQUENCE LPAHGCRHVA IIMAGNGRWA 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 LNAFANRE 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 0.000 176.847 176.870 -0.039 0.000 1.165 13 L CA 0.000 54.816 54.840 -0.039 0.000 0.813 13 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 14 P HA -0.119 nan 4.420 nan 0.000 0.258 14 P C -0.203 177.112 177.300 0.025 0.000 1.128 14 P CA 0.410 63.506 63.100 -0.006 0.000 0.760 14 P CB 0.349 32.058 31.700 0.015 0.000 0.715 15 A N 4.539 127.379 122.820 0.034 0.000 2.550 15 A HA -0.067 4.252 4.320 -0.002 0.000 0.263 15 A C 0.513 178.302 177.584 0.341 0.000 1.065 15 A CA 0.381 52.524 52.037 0.177 0.000 0.786 15 A CB -1.124 17.998 19.000 0.203 0.000 0.985 15 A HN 0.807 nan 8.150 nan 0.000 0.518 16 H N 0.511 119.630 119.070 0.082 0.000 2.820 16 H HA -0.179 4.376 4.556 -0.001 0.000 0.295 16 H C 1.438 176.903 175.328 0.227 0.000 1.187 16 H CA 1.672 57.809 56.048 0.148 0.000 1.144 16 H CB -1.728 28.153 29.762 0.198 0.000 1.354 16 H HN 2.234 nan 8.280 nan 0.000 0.395 17 G N -1.353 107.573 108.800 0.210 0.000 2.153 17 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.252 17 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.252 17 G C 0.553 175.615 174.900 0.269 0.000 0.994 17 G CA 0.206 45.440 45.100 0.224 0.000 0.698 17 G HN 0.875 nan 8.290 nan 0.000 0.521 18 C N 0.942 120.314 119.300 0.120 0.000 2.281 18 C HA 0.653 5.112 4.460 -0.002 0.000 0.336 18 C C 1.935 176.882 174.990 -0.072 0.000 1.217 18 C CA -0.427 58.463 59.018 -0.213 0.000 1.730 18 C CB -0.366 27.087 27.740 -0.478 0.000 2.338 18 C HN 0.555 nan 8.230 nan 0.000 0.521 19 R N 1.751 122.239 120.500 -0.020 0.000 2.173 19 R HA 0.102 4.441 4.340 -0.002 0.000 0.208 19 R C 0.530 176.869 176.300 0.066 0.000 1.035 19 R CA 0.671 56.787 56.100 0.027 0.000 1.004 19 R CB 0.054 30.386 30.300 0.054 0.000 0.917 19 R HN 0.851 nan 8.270 nan 0.000 0.462 20 H N 0.066 119.099 119.070 -0.061 0.000 3.096 20 H HA 0.329 4.884 4.556 -0.001 0.000 0.335 20 H C -1.646 173.647 175.328 -0.058 0.000 0.990 20 H CA -0.808 55.216 56.048 -0.039 0.000 1.393 20 H CB 1.347 31.089 29.762 -0.033 0.000 1.742 20 H HN -0.189 nan 8.280 nan 0.000 0.501 21 V N 3.796 123.883 119.914 0.288 0.000 2.483 21 V HA 0.708 4.827 4.120 -0.002 0.000 0.295 21 V C -0.116 176.060 176.094 0.137 0.000 1.035 21 V CA -0.408 61.974 62.300 0.136 0.000 0.896 21 V CB 1.320 33.278 31.823 0.224 0.000 0.986 21 V HN 0.855 nan 8.190 nan 0.000 0.447 22 A N 5.895 128.716 122.820 0.002 0.000 2.355 22 A HA 0.919 5.238 4.320 -0.002 0.000 0.317 22 A C -0.945 176.680 177.584 0.068 0.000 1.094 22 A CA -0.549 51.519 52.037 0.052 0.000 0.764 22 A CB 1.055 19.994 19.000 -0.102 0.000 1.230 22 A HN 0.733 nan 8.150 nan 0.000 0.448 23 I N 2.471 123.057 120.570 0.027 0.000 2.498 23 I HA 0.345 4.514 4.170 -0.002 0.000 0.290 23 I C -0.789 175.088 176.117 -0.399 0.000 1.032 23 I CA -0.416 60.745 61.300 -0.232 0.000 1.073 23 I CB 2.034 39.748 38.000 -0.476 0.000 1.251 23 I HN 0.512 nan 8.210 nan 0.000 0.426 24 I N 6.415 126.742 120.570 -0.405 0.000 2.281 24 I HA 0.229 4.398 4.170 -0.002 0.000 0.293 24 I C 0.309 176.130 176.117 -0.492 0.000 1.085 24 I CA -0.179 60.838 61.300 -0.472 0.000 1.257 24 I CB 0.656 38.505 38.000 -0.251 0.000 1.430 24 I HN 0.470 nan 8.210 nan 0.000 0.489 25 M N 6.549 125.728 119.600 -0.702 0.000 3.436 25 M HA 0.300 4.779 4.480 -0.002 0.000 0.240 25 M C 0.355 176.376 176.300 -0.465 0.000 1.469 25 M CA 0.027 54.711 55.300 -1.027 0.000 1.622 25 M CB -0.289 31.336 32.600 -1.625 0.000 1.098 25 M HN 0.630 nan 8.290 nan 0.000 0.568 26 A N 0.268 122.977 122.820 -0.185 0.000 2.282 26 A HA 0.888 5.207 4.320 -0.002 0.000 0.324 26 A C 1.054 178.704 177.584 0.110 0.000 1.119 26 A CA 0.152 52.173 52.037 -0.027 0.000 0.880 26 A CB 0.896 19.881 19.000 -0.024 0.000 1.294 26 A HN 0.865 nan 8.150 nan 0.000 0.493 27 G N -0.246 108.622 108.800 0.113 0.000 2.175 27 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.244 27 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.244 27 G C 0.579 175.592 174.900 0.188 0.000 0.982 27 G CA 0.540 45.733 45.100 0.154 0.000 0.641 27 G HN 0.671 nan 8.290 nan 0.000 0.527 28 N N 0.851 119.654 118.700 0.171 0.000 2.188 28 N HA -0.096 4.643 4.740 -0.002 0.000 0.184 28 N C 2.361 177.960 175.510 0.148 0.000 1.018 28 N CA 1.656 54.796 53.050 0.150 0.000 0.858 28 N CB -0.421 38.180 38.487 0.190 0.000 0.989 28 N HN 0.534 nan 8.380 nan 0.000 0.426 29 G N 2.167 111.007 108.800 0.067 0.000 2.404 29 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.215 29 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.215 29 G C 1.704 176.670 174.900 0.110 0.000 1.174 29 G CA 0.208 45.331 45.100 0.038 0.000 0.780 29 G HN 0.208 nan 8.290 nan 0.000 0.537 30 R N -0.684 119.892 120.500 0.126 0.000 2.091 30 R HA -0.148 4.191 4.340 -0.002 0.000 0.238 30 R C 2.261 178.677 176.300 0.194 0.000 1.136 30 R CA 1.452 57.629 56.100 0.129 0.000 0.959 30 R CB -0.646 29.730 30.300 0.126 0.000 0.856 30 R HN 0.597 nan 8.270 nan 0.000 0.437 31 W N 1.273 122.600 121.300 0.044 0.000 2.358 31 W HA -0.154 4.504 4.660 -0.003 0.000 0.303 31 W C 2.234 178.795 176.519 0.069 0.000 1.208 31 W CA 1.872 59.251 57.345 0.056 0.000 1.274 31 W CB -0.123 29.376 29.460 0.065 0.000 1.138 31 W HN 0.109 nan 8.180 nan 0.000 0.515 32 A N 0.170 123.219 122.820 0.382 0.000 1.897 32 A HA -0.137 4.182 4.320 -0.002 0.000 0.215 32 A C 1.982 179.565 177.584 -0.002 0.000 1.181 32 A CA 1.685 53.850 52.037 0.213 0.000 0.620 32 A CB -0.838 18.372 19.000 0.350 0.000 0.821 32 A HN 0.334 nan 8.150 nan 0.000 0.443 33 K N 0.113 120.527 120.400 0.023 0.000 2.097 33 K HA -0.130 4.189 4.320 -0.002 0.000 0.206 33 K C 1.835 178.396 176.600 -0.064 0.000 1.049 33 K CA 1.528 57.801 56.287 -0.023 0.000 0.933 33 K CB -0.146 32.355 32.500 0.001 0.000 0.717 33 K HN 0.391 nan 8.250 nan 0.000 0.442 34 K N 0.153 120.508 120.400 -0.075 0.000 2.280 34 K HA -0.158 4.161 4.320 -0.002 0.000 0.202 34 K C 1.342 177.846 176.600 -0.159 0.000 1.047 34 K CA 1.256 57.480 56.287 -0.106 0.000 0.942 34 K CB 0.098 32.530 32.500 -0.112 0.000 0.739 34 K HN 0.320 nan 8.250 nan 0.000 0.457 35 Q N -0.941 118.730 119.800 -0.216 0.000 2.198 35 Q HA 0.135 4.474 4.340 -0.002 0.000 0.209 35 Q C 0.392 176.266 176.000 -0.211 0.000 0.848 35 Q CA 0.178 55.833 55.803 -0.246 0.000 0.974 35 Q CB 1.372 29.892 28.738 -0.364 0.000 1.115 35 Q HN 0.396 nan 8.270 nan 0.000 0.494 36 G N 1.599 110.304 108.800 -0.159 0.000 2.147 36 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.244 36 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.244 36 G C -0.156 174.649 174.900 -0.158 0.000 1.005 36 G CA 0.261 45.278 45.100 -0.138 0.000 0.713 36 G HN 0.222 nan 8.290 nan 0.000 0.515 37 K N -0.420 119.879 120.400 -0.168 0.000 2.295 37 K HA 0.757 5.076 4.320 -0.002 0.000 0.239 37 K C 0.953 177.521 176.600 -0.053 0.000 0.991 37 K CA -0.892 55.288 56.287 -0.179 0.000 0.845 37 K CB 1.773 34.039 32.500 -0.391 0.000 1.197 37 K HN 0.407 nan 8.250 nan 0.000 0.441 38 I N -2.017 118.542 120.570 -0.018 0.000 2.886 38 I HA 0.232 4.401 4.170 -0.002 0.000 0.299 38 I C 1.178 177.321 176.117 0.043 0.000 1.044 38 I CA -0.627 60.681 61.300 0.012 0.000 1.310 38 I CB 0.775 38.778 38.000 0.004 0.000 1.441 38 I HN 0.472 nan 8.210 nan 0.000 0.578 39 R N 2.568 123.051 120.500 -0.030 0.000 2.103 39 R HA -0.191 4.148 4.340 -0.002 0.000 0.242 39 R C 2.165 178.293 176.300 -0.287 0.000 1.142 39 R CA 1.847 57.843 56.100 -0.172 0.000 0.960 39 R CB -0.714 29.458 30.300 -0.213 0.000 0.858 39 R HN 0.933 nan 8.270 nan 0.000 0.439 40 A N 0.589 123.351 122.820 -0.096 0.000 1.978 40 A HA -0.209 4.110 4.320 -0.002 0.000 0.220 40 A C 1.933 179.543 177.584 0.044 0.000 1.170 40 A CA 1.210 53.242 52.037 -0.009 0.000 0.636 40 A CB -0.630 18.389 19.000 0.033 0.000 0.810 40 A HN 0.393 nan 8.150 nan 0.000 0.448 41 F N 0.956 120.891 119.950 -0.025 0.000 2.186 41 F HA 0.026 4.552 4.527 -0.002 0.000 0.299 41 F C 2.228 178.111 175.800 0.138 0.000 1.090 41 F CA 1.420 59.450 58.000 0.050 0.000 1.307 41 F CB -0.498 38.541 39.000 0.064 0.000 1.019 41 F HN 0.196 nan 8.300 nan 0.000 0.489 42 G N -1.400 107.512 108.800 0.186 0.000 2.403 42 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.216 42 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.216 42 G C 1.321 176.180 174.900 -0.068 0.000 1.154 42 G CA 0.873 46.052 45.100 0.132 0.000 0.784 42 G HN 0.529 nan 8.290 nan 0.000 0.538 43 H N -0.143 118.911 119.070 -0.026 0.000 2.389 43 H HA 0.017 4.572 4.556 -0.002 0.000 0.299 43 H C 2.501 177.764 175.328 -0.108 0.000 1.081 43 H CA 1.263 57.277 56.048 -0.057 0.000 1.345 43 H CB 0.210 29.929 29.762 -0.071 0.000 1.393 43 H HN 0.304 nan 8.280 nan 0.000 0.520 44 K N 0.978 121.344 120.400 -0.056 0.000 2.026 44 K HA -0.110 4.209 4.320 -0.002 0.000 0.208 44 K C 2.386 178.864 176.600 -0.203 0.000 1.048 44 K CA 1.038 57.228 56.287 -0.161 0.000 0.929 44 K CB -0.098 32.252 32.500 -0.251 0.000 0.713 44 K HN 0.230 nan 8.250 nan 0.000 0.439 45 A N 0.656 123.269 122.820 -0.345 0.000 2.019 45 A HA -0.051 4.268 4.320 -0.002 0.000 0.219 45 A C 2.283 179.652 177.584 -0.360 0.000 1.164 45 A CA 1.701 53.481 52.037 -0.428 0.000 0.644 45 A CB -1.023 17.520 19.000 -0.762 0.000 0.805 45 A HN 0.567 nan 8.150 nan 0.000 0.449 46 G N -0.388 108.284 108.800 -0.214 0.000 2.432 46 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.219 46 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.219 46 G C 1.682 176.674 174.900 0.153 0.000 1.135 46 G CA 1.263 46.384 45.100 0.036 0.000 0.767 46 G HN 0.777 nan 8.290 nan 0.000 0.550 47 A N 0.935 123.815 122.820 0.100 0.000 1.978 47 A HA -0.049 4.270 4.320 -0.002 0.000 0.220 47 A C 2.299 179.950 177.584 0.111 0.000 1.170 47 A CA 1.959 54.091 52.037 0.158 0.000 0.636 47 A CB -0.320 18.789 19.000 0.182 0.000 0.810 47 A HN 0.420 nan 8.150 nan 0.000 0.448 48 K N -0.162 120.244 120.400 0.009 0.000 2.097 48 K HA -0.055 4.264 4.320 -0.002 0.000 0.205 48 K C 2.237 178.806 176.600 -0.052 0.000 1.050 48 K CA 1.424 57.703 56.287 -0.014 0.000 0.938 48 K CB -0.190 32.271 32.500 -0.065 0.000 0.718 48 K HN 0.406 nan 8.250 nan 0.000 0.442 49 S N 0.847 116.441 115.700 -0.177 0.000 2.402 49 S HA -0.089 4.380 4.470 -0.002 0.000 0.229 49 S C 2.102 176.708 174.600 0.011 0.000 1.021 49 S CA 0.857 58.854 58.200 -0.337 0.000 0.974 49 S CB -0.145 62.342 63.200 -1.188 0.000 0.800 49 S HN 0.039 nan 8.310 nan 0.000 0.484 50 V N 1.958 122.039 119.914 0.279 0.000 2.295 50 V HA -0.204 3.915 4.120 -0.002 0.000 0.246 50 V C 2.529 178.758 176.094 0.225 0.000 1.049 50 V CA 1.974 64.503 62.300 0.382 0.000 1.024 50 V CB -0.591 31.412 31.823 0.300 0.000 0.648 50 V HN 0.407 nan 8.190 nan 0.000 0.447 51 R N -0.082 120.505 120.500 0.144 0.000 2.083 51 R HA -0.192 4.147 4.340 -0.002 0.000 0.237 51 R C 2.540 178.901 176.300 0.102 0.000 1.137 51 R CA 1.851 58.010 56.100 0.098 0.000 0.951 51 R CB -0.235 30.105 30.300 0.067 0.000 0.851 51 R HN 0.419 nan 8.270 nan 0.000 0.434 52 R N -0.308 120.251 120.500 0.097 0.000 2.081 52 R HA -0.100 4.239 4.340 -0.002 0.000 0.235 52 R C 2.340 178.787 176.300 0.244 0.000 1.131 52 R CA 1.433 57.603 56.100 0.116 0.000 0.960 52 R CB -0.319 30.009 30.300 0.046 0.000 0.856 52 R HN 0.305 nan 8.270 nan 0.000 0.436 53 A N 0.517 123.534 122.820 0.328 0.000 1.898 53 A HA -0.094 4.225 4.320 -0.002 0.000 0.216 53 A C 2.335 180.214 177.584 0.491 0.000 1.181 53 A CA 1.217 53.592 52.037 0.564 0.000 0.620 53 A CB -0.454 18.887 19.000 0.568 0.000 0.819 53 A HN 0.112 nan 8.150 nan 0.000 0.442 54 V N -0.383 119.709 119.914 0.297 0.000 2.295 54 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 54 V C 2.839 179.000 176.094 0.112 0.000 1.049 54 V CA 2.337 64.749 62.300 0.186 0.000 1.024 54 V CB -0.753 31.133 31.823 0.106 0.000 0.648 54 V HN 0.673 nan 8.190 nan 0.000 0.447 55 S N -0.658 115.090 115.700 0.081 0.000 2.356 55 S HA -0.235 4.234 4.470 -0.002 0.000 0.223 55 S C 1.943 176.557 174.600 0.024 0.000 1.032 55 S CA 1.996 60.192 58.200 -0.007 0.000 1.005 55 S CB -0.474 62.720 63.200 -0.011 0.000 0.867 55 S HN 0.555 nan 8.310 nan 0.000 0.449 56 F N 2.174 122.113 119.950 -0.017 0.000 2.102 56 F HA -0.019 4.508 4.527 -0.001 0.000 0.298 56 F C 2.333 178.015 175.800 -0.197 0.000 1.105 56 F CA 1.432 59.365 58.000 -0.111 0.000 1.239 56 F CB -0.852 38.073 39.000 -0.125 0.000 0.991 56 F HN 0.290 nan 8.300 nan 0.000 0.474 57 A N 0.473 123.346 122.820 0.089 0.000 1.858 57 A HA -0.116 4.203 4.320 -0.002 0.000 0.216 57 A C 2.398 179.926 177.584 -0.095 0.000 1.190 57 A CA 1.975 54.012 52.037 0.001 0.000 0.617 57 A CB -1.668 17.458 19.000 0.209 0.000 0.827 57 A HN 0.515 nan 8.150 nan 0.000 0.443 58 A N 0.120 122.908 122.820 -0.053 0.000 1.978 58 A HA -0.219 4.100 4.320 -0.002 0.000 0.220 58 A C 1.774 179.289 177.584 -0.115 0.000 1.170 58 A CA 1.734 53.732 52.037 -0.066 0.000 0.636 58 A CB -0.862 18.111 19.000 -0.045 0.000 0.810 58 A HN 0.754 nan 8.150 nan 0.000 0.448 59 N N -0.427 118.160 118.700 -0.188 0.000 2.467 59 N HA 0.011 4.750 4.740 -0.002 0.000 0.184 59 N C 0.287 175.614 175.510 -0.305 0.000 1.106 59 N CA 0.219 53.138 53.050 -0.218 0.000 0.892 59 N CB 0.079 38.429 38.487 -0.228 0.000 0.969 59 N HN 0.433 nan 8.380 nan 0.000 0.454 60 N N 0.130 118.596 118.700 -0.389 0.000 2.338 60 N HA 0.085 4.824 4.740 -0.002 0.000 0.251 60 N C 0.441 175.822 175.510 -0.216 0.000 1.199 60 N CA 0.118 52.935 53.050 -0.389 0.000 0.879 60 N CB 1.303 39.372 38.487 -0.698 0.000 1.159 60 N HN 0.177 nan 8.380 nan 0.000 0.514 61 G N 1.518 110.226 108.800 -0.153 0.000 2.168 61 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.257 61 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.257 61 G C 0.209 175.070 174.900 -0.065 0.000 0.997 61 G CA -0.026 45.019 45.100 -0.091 0.000 0.708 61 G HN 0.375 nan 8.290 nan 0.000 0.520 62 I N 0.408 120.937 120.570 -0.069 0.000 2.588 62 I HA 0.131 4.300 4.170 -0.002 0.000 0.283 62 I C 1.592 177.690 176.117 -0.032 0.000 1.119 62 I CA -0.063 61.221 61.300 -0.028 0.000 1.419 62 I CB 0.858 38.865 38.000 0.011 0.000 1.394 62 I HN 0.220 nan 8.210 nan 0.000 0.562 63 E N 4.234 124.410 120.200 -0.039 0.000 2.112 63 E HA 0.081 4.430 4.350 -0.002 0.000 0.190 63 E C 0.230 176.755 176.600 -0.124 0.000 0.979 63 E CA 0.529 56.888 56.400 -0.069 0.000 0.814 63 E CB 0.264 29.925 29.700 -0.065 0.000 0.762 63 E HN 0.730 nan 8.360 nan 0.000 0.460 64 A N 0.736 123.443 122.820 -0.189 0.000 2.486 64 A HA 0.585 4.904 4.320 -0.002 0.000 0.300 64 A C -1.778 175.712 177.584 -0.156 0.000 1.048 64 A CA -0.649 51.194 52.037 -0.323 0.000 0.696 64 A CB 1.471 19.971 19.000 -0.834 0.000 1.278 64 A HN 0.080 nan 8.150 nan 0.000 0.405 65 L N 1.302 122.503 121.223 -0.037 0.000 2.406 65 L HA 0.783 5.122 4.340 -0.002 0.000 0.272 65 L C -0.751 176.177 176.870 0.096 0.000 0.980 65 L CA 0.304 55.213 54.840 0.114 0.000 0.831 65 L CB 2.233 44.387 42.059 0.158 0.000 1.253 65 L HN 0.612 nan 8.230 nan 0.000 0.406 66 T N 6.428 121.075 114.554 0.155 0.000 2.815 66 T HA 0.604 4.953 4.350 -0.002 0.000 0.289 66 T C -0.570 174.210 174.700 0.134 0.000 1.000 66 T CA -0.275 61.902 62.100 0.128 0.000 0.958 66 T CB 0.732 69.691 68.868 0.151 0.000 0.944 66 T HN 0.423 nan 8.240 nan 0.000 0.442 67 L N 3.217 124.481 121.223 0.068 0.000 2.322 67 L HA 0.474 4.813 4.340 -0.002 0.000 0.281 67 L C -0.519 176.337 176.870 -0.024 0.000 1.014 67 L CA -1.140 53.675 54.840 -0.042 0.000 0.815 67 L CB 1.748 43.746 42.059 -0.102 0.000 1.247 67 L HN 0.665 nan 8.230 nan 0.000 0.421 68 Y N 2.298 122.343 120.300 -0.425 0.000 2.504 68 Y HA 0.271 4.820 4.550 -0.002 0.000 0.351 68 Y C 0.773 176.461 175.900 -0.354 0.000 0.988 68 Y CA -0.620 57.176 58.100 -0.507 0.000 1.239 68 Y CB 1.382 39.173 38.460 -1.115 0.000 1.128 68 Y HN 0.820 nan 8.280 nan 0.000 0.525 69 A N 5.816 128.639 122.820 0.005 0.000 2.167 69 A HA 0.146 4.465 4.320 -0.002 0.000 0.208 69 A C -0.652 177.011 177.584 0.132 0.000 1.198 69 A CA 0.122 52.154 52.037 -0.008 0.000 0.863 69 A CB 0.445 19.423 19.000 -0.037 0.000 0.904 69 A HN 0.682 nan 8.150 nan 0.000 0.484 70 F N -0.001 119.878 119.950 -0.118 0.000 2.881 70 F HA 0.410 4.937 4.527 -0.001 0.000 0.348 70 F C -0.215 175.485 175.800 -0.168 0.000 1.240 70 F CA -0.557 57.353 58.000 -0.150 0.000 1.130 70 F CB 0.922 39.956 39.000 0.057 0.000 1.417 70 F HN -0.016 nan 8.300 nan 0.000 0.585 71 S N 2.565 117.813 115.700 -0.754 0.000 2.603 71 S HA 0.265 4.734 4.470 -0.002 0.000 0.268 71 S C 1.191 175.520 174.600 -0.452 0.000 1.317 71 S CA 0.149 58.072 58.200 -0.461 0.000 1.012 71 S CB 1.300 64.179 63.200 -0.536 0.000 0.926 71 S HN 0.867 nan 8.310 nan 0.000 0.539 72 S N 1.554 117.192 115.700 -0.104 0.000 2.515 72 S HA -0.093 4.376 4.470 -0.002 0.000 0.231 72 S C 1.337 175.954 174.600 0.028 0.000 0.987 72 S CA 0.889 59.094 58.200 0.009 0.000 0.936 72 S CB -0.593 62.627 63.200 0.035 0.000 0.766 72 S HN 0.919 nan 8.310 nan 0.000 0.528 73 E N 1.569 121.705 120.200 -0.107 0.000 2.442 73 E HA 0.045 4.394 4.350 -0.002 0.000 0.195 73 E C 1.091 177.592 176.600 -0.165 0.000 1.030 73 E CA 0.341 56.705 56.400 -0.061 0.000 0.869 73 E CB -0.658 29.018 29.700 -0.040 0.000 0.857 73 E HN 0.671 nan 8.360 nan 0.000 0.505 74 N N 0.076 118.478 118.700 -0.496 0.000 2.571 74 N HA -0.038 4.701 4.740 -0.002 0.000 0.189 74 N C 0.324 175.639 175.510 -0.325 0.000 1.154 74 N CA 0.374 53.073 53.050 -0.584 0.000 0.907 74 N CB -0.077 37.770 38.487 -1.067 0.000 0.977 74 N HN 0.329 nan 8.380 nan 0.000 0.449 75 W N 1.556 122.799 121.300 -0.094 0.000 2.519 75 W HA -0.049 4.610 4.660 -0.002 0.000 0.266 75 W C 1.632 178.191 176.519 0.067 0.000 1.253 75 W CA 0.235 57.660 57.345 0.133 0.000 1.274 75 W CB -0.167 29.373 29.460 0.134 0.000 1.114 75 W HN 0.241 nan 8.180 nan 0.000 0.596 76 N N -0.001 118.819 118.700 0.200 0.000 2.383 76 N HA -0.021 4.718 4.740 -0.002 0.000 0.192 76 N C 0.527 176.087 175.510 0.084 0.000 1.141 76 N CA 0.291 53.419 53.050 0.129 0.000 0.851 76 N CB -0.258 38.279 38.487 0.083 0.000 0.976 76 N HN -0.160 nan 8.380 nan 0.000 0.465 77 R N 0.650 121.194 120.500 0.074 0.000 2.652 77 R HA 0.332 4.671 4.340 -0.002 0.000 0.271 77 R C -2.186 174.161 176.300 0.078 0.000 1.129 77 R CA -1.748 54.385 56.100 0.055 0.000 1.200 77 R CB -0.755 29.571 30.300 0.044 0.000 1.146 77 R HN 0.124 nan 8.270 nan 0.000 0.581 78 P HA -0.012 nan 4.420 nan 0.000 0.264 78 P C 0.116 177.459 177.300 0.072 0.000 1.193 78 P CA 0.421 63.557 63.100 0.059 0.000 0.763 78 P CB 0.523 32.248 31.700 0.041 0.000 0.810 79 A N 4.394 127.259 122.820 0.076 0.000 1.940 79 A HA -0.293 4.026 4.320 -0.002 0.000 0.221 79 A C 1.955 179.575 177.584 0.059 0.000 1.190 79 A CA 1.967 54.054 52.037 0.083 0.000 0.647 79 A CB -1.061 17.982 19.000 0.071 0.000 0.821 79 A HN 0.691 nan 8.150 nan 0.000 0.457 80 Q N -0.463 119.361 119.800 0.041 0.000 2.230 80 Q HA -0.153 4.186 4.340 -0.002 0.000 0.202 80 Q C 1.758 177.769 176.000 0.019 0.000 0.963 80 Q CA 1.632 57.449 55.803 0.023 0.000 0.866 80 Q CB -0.513 28.235 28.738 0.017 0.000 0.931 80 Q HN 0.859 nan 8.270 nan 0.000 0.452 81 E N 0.898 121.120 120.200 0.036 0.000 2.072 81 E HA -0.105 4.244 4.350 -0.002 0.000 0.190 81 E C 2.094 178.713 176.600 0.031 0.000 0.982 81 E CA 1.090 57.522 56.400 0.052 0.000 0.803 81 E CB 0.272 30.020 29.700 0.081 0.000 0.755 81 E HN 0.206 nan 8.360 nan 0.000 0.453 82 V N 0.781 120.719 119.914 0.039 0.000 2.261 82 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 82 V C 2.408 178.446 176.094 -0.092 0.000 1.047 82 V CA 1.967 64.272 62.300 0.008 0.000 1.015 82 V CB -0.631 31.260 31.823 0.114 0.000 0.642 82 V HN 0.238 nan 8.190 nan 0.000 0.446 83 S N 0.503 116.181 115.700 -0.037 0.000 2.359 83 S HA -0.217 4.252 4.470 -0.002 0.000 0.224 83 S C 2.235 176.763 174.600 -0.120 0.000 1.035 83 S CA 1.527 59.689 58.200 -0.063 0.000 1.018 83 S CB -0.633 62.556 63.200 -0.017 0.000 0.876 83 S HN 0.662 nan 8.310 nan 0.000 0.448 84 A N 1.191 123.951 122.820 -0.100 0.000 1.940 84 A HA -0.029 4.290 4.320 -0.002 0.000 0.219 84 A C 2.135 179.578 177.584 -0.235 0.000 1.176 84 A CA 1.126 53.087 52.037 -0.125 0.000 0.631 84 A CB -0.675 18.285 19.000 -0.066 0.000 0.814 84 A HN 0.452 nan 8.150 nan 0.000 0.446 85 L N -1.123 119.911 121.223 -0.315 0.000 2.027 85 L HA -0.189 4.150 4.340 -0.002 0.000 0.206 85 L C 2.774 179.089 176.870 -0.924 0.000 1.074 85 L CA 1.151 55.603 54.840 -0.647 0.000 0.745 85 L CB -0.333 41.341 42.059 -0.641 0.000 0.898 85 L HN 0.351 nan 8.230 nan 0.000 0.433 86 M N -0.915 118.313 119.600 -0.620 0.000 2.117 86 M HA -0.192 4.287 4.480 -0.002 0.000 0.262 86 M C 2.123 178.263 176.300 -0.268 0.000 1.065 86 M CA 1.524 56.545 55.300 -0.465 0.000 1.114 86 M CB -1.123 31.306 32.600 -0.284 0.000 1.361 86 M HN 0.152 nan 8.290 nan 0.000 0.408 87 E N 0.246 120.322 120.200 -0.207 0.000 2.204 87 E HA -0.109 4.240 4.350 -0.002 0.000 0.194 87 E C 2.052 178.624 176.600 -0.046 0.000 0.989 87 E CA 0.727 57.072 56.400 -0.091 0.000 0.824 87 E CB -0.507 29.142 29.700 -0.083 0.000 0.756 87 E HN 0.349 nan 8.360 nan 0.000 0.477 88 L N 0.047 121.166 121.223 -0.174 0.000 2.093 88 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 88 L C 1.885 178.860 176.870 0.174 0.000 1.085 88 L CA 1.362 56.163 54.840 -0.064 0.000 0.755 88 L CB -0.477 41.445 42.059 -0.228 0.000 0.904 88 L HN -0.063 nan 8.230 nan 0.000 0.435 89 F N -1.154 118.775 119.950 -0.035 0.000 2.146 89 F HA -0.100 4.426 4.527 -0.002 0.000 0.298 89 F C 2.538 178.326 175.800 -0.020 0.000 1.096 89 F CA 1.097 59.056 58.000 -0.070 0.000 1.275 89 F CB -1.469 37.388 39.000 -0.238 0.000 1.008 89 F HN -0.130 nan 8.300 nan 0.000 0.480 90 V N -1.132 118.895 119.914 0.189 0.000 2.295 90 V HA -0.317 3.802 4.120 -0.002 0.000 0.246 90 V C 2.187 178.378 176.094 0.162 0.000 1.049 90 V CA 1.814 64.188 62.300 0.124 0.000 1.024 90 V CB -0.908 30.968 31.823 0.089 0.000 0.648 90 V HN 0.527 nan 8.190 nan 0.000 0.447 91 W N 0.880 122.186 121.300 0.010 0.000 2.338 91 W HA -0.246 4.413 4.660 -0.002 0.000 0.304 91 W C 2.439 178.972 176.519 0.024 0.000 1.212 91 W CA 2.319 59.670 57.345 0.010 0.000 1.264 91 W CB -0.382 29.077 29.460 -0.002 0.000 1.142 91 W HN 0.205 nan 8.180 nan 0.000 0.512 92 A N -0.149 122.777 122.820 0.176 0.000 1.930 92 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 92 A C 2.048 179.584 177.584 -0.079 0.000 1.175 92 A CA 1.627 53.661 52.037 -0.004 0.000 0.627 92 A CB -1.043 18.059 19.000 0.170 0.000 0.815 92 A HN 0.363 nan 8.150 nan 0.000 0.443 93 L N -0.573 120.637 121.223 -0.021 0.000 2.275 93 L HA -0.159 4.180 4.340 -0.002 0.000 0.215 93 L C 1.566 178.388 176.870 -0.080 0.000 1.119 93 L CA 1.066 55.881 54.840 -0.042 0.000 0.790 93 L CB -0.365 41.682 42.059 -0.018 0.000 0.919 93 L HN 0.301 nan 8.230 nan 0.000 0.443 94 D N -1.334 118.991 120.400 -0.126 0.000 2.240 94 D HA -0.082 4.557 4.640 -0.002 0.000 0.206 94 D C 2.330 178.494 176.300 -0.227 0.000 0.963 94 D CA 1.389 55.297 54.000 -0.154 0.000 0.863 94 D CB 0.209 40.916 40.800 -0.155 0.000 0.973 94 D HN 0.270 nan 8.370 nan 0.000 0.501 95 S N -0.383 115.095 115.700 -0.370 0.000 2.475 95 S HA 0.071 4.540 4.470 -0.002 0.000 0.224 95 S C 1.481 175.936 174.600 -0.241 0.000 1.042 95 S CA 0.200 58.162 58.200 -0.397 0.000 0.935 95 S CB 0.239 62.977 63.200 -0.770 0.000 0.801 95 S HN 0.007 nan 8.310 nan 0.000 0.509 96 E N 1.114 121.203 120.200 -0.185 0.000 2.431 96 E HA 0.210 4.559 4.350 -0.002 0.000 0.200 96 E C 1.990 178.570 176.600 -0.032 0.000 0.995 96 E CA 0.270 56.618 56.400 -0.088 0.000 0.915 96 E CB 0.084 29.747 29.700 -0.061 0.000 0.930 96 E HN 0.372 nan 8.360 nan 0.000 0.496 97 V N 2.325 122.214 119.914 -0.043 0.000 2.324 97 V HA -0.279 3.840 4.120 -0.002 0.000 0.250 97 V C 2.217 178.331 176.094 0.034 0.000 1.060 97 V CA 1.682 63.975 62.300 -0.011 0.000 1.042 97 V CB -0.415 31.387 31.823 -0.035 0.000 0.650 97 V HN 0.137 nan 8.190 nan 0.000 0.450 98 K N -0.017 120.398 120.400 0.025 0.000 2.063 98 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 98 K C 2.467 179.122 176.600 0.092 0.000 1.048 98 K CA 1.777 58.105 56.287 0.068 0.000 0.928 98 K CB -1.028 31.490 32.500 0.030 0.000 0.713 98 K HN 0.458 nan 8.250 nan 0.000 0.442 99 S N 0.863 116.608 115.700 0.075 0.000 2.368 99 S HA -0.032 4.437 4.470 -0.002 0.000 0.225 99 S C 2.028 176.755 174.600 0.212 0.000 1.030 99 S CA 0.734 59.015 58.200 0.136 0.000 0.999 99 S CB -0.183 63.088 63.200 0.119 0.000 0.844 99 S HN 0.211 nan 8.310 nan 0.000 0.459 100 L N 0.523 121.831 121.223 0.143 0.000 2.042 100 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 100 L C 2.618 179.596 176.870 0.180 0.000 1.076 100 L CA 1.845 56.770 54.840 0.142 0.000 0.749 100 L CB -0.755 41.353 42.059 0.083 0.000 0.893 100 L HN 0.431 nan 8.230 nan 0.000 0.432 101 H N 0.700 119.792 119.070 0.036 0.000 2.321 101 H HA -0.122 4.433 4.556 -0.002 0.000 0.300 101 H C 2.372 177.699 175.328 -0.001 0.000 1.087 101 H CA 1.714 57.769 56.048 0.012 0.000 1.319 101 H CB 0.033 29.793 29.762 -0.004 0.000 1.379 101 H HN 0.082 nan 8.280 nan 0.000 0.501 102 R N -0.922 119.531 120.500 -0.078 0.000 2.127 102 R HA -0.128 4.211 4.340 -0.002 0.000 0.238 102 R C 1.405 177.559 176.300 -0.243 0.000 1.134 102 R CA 1.523 57.488 56.100 -0.226 0.000 0.975 102 R CB -0.278 29.884 30.300 -0.230 0.000 0.865 102 R HN 0.558 nan 8.270 nan 0.000 0.447 103 H N -0.564 118.479 119.070 -0.045 0.000 2.533 103 H HA 0.081 4.636 4.556 -0.001 0.000 0.271 103 H C 0.195 175.507 175.328 -0.027 0.000 1.000 103 H CA 0.007 56.036 56.048 -0.032 0.000 1.149 103 H CB 0.140 29.895 29.762 -0.011 0.000 1.375 103 H HN 0.109 nan 8.280 nan 0.000 0.582 104 N N -0.059 118.669 118.700 0.046 0.000 2.776 104 N HA -0.177 4.562 4.740 -0.002 0.000 0.249 104 N C -1.290 174.257 175.510 0.062 0.000 1.111 104 N CA 0.496 53.566 53.050 0.034 0.000 0.711 104 N CB -1.484 37.005 38.487 0.003 0.000 1.065 104 N HN 0.077 nan 8.380 nan 0.000 0.556 105 V N 0.940 120.908 119.914 0.090 0.000 2.509 105 V HA 0.331 4.450 4.120 -0.002 0.000 0.284 105 V C 1.046 177.176 176.094 0.059 0.000 1.047 105 V CA -0.499 61.840 62.300 0.064 0.000 0.952 105 V CB 1.549 33.410 31.823 0.064 0.000 0.988 105 V HN 0.258 nan 8.190 nan 0.000 0.469 106 R N 4.030 124.547 120.500 0.028 0.000 2.229 106 R HA 0.521 4.860 4.340 -0.002 0.000 0.332 106 R C -1.096 175.204 176.300 0.001 0.000 0.989 106 R CA -0.687 55.421 56.100 0.014 0.000 0.842 106 R CB 0.937 31.235 30.300 -0.003 0.000 1.119 106 R HN 0.606 nan 8.270 nan 0.000 0.456 107 L N 4.541 125.764 121.223 -0.000 0.000 2.292 107 L HA 0.491 4.830 4.340 -0.002 0.000 0.284 107 L C -0.874 175.990 176.870 -0.011 0.000 1.065 107 L CA 0.029 54.865 54.840 -0.007 0.000 0.806 107 L CB 0.942 42.995 42.059 -0.009 0.000 1.175 107 L HN 0.601 nan 8.230 nan 0.000 0.431 108 R N 4.768 125.262 120.500 -0.010 0.000 2.686 108 R HA 0.553 4.892 4.340 -0.002 0.000 0.283 108 R C -1.451 174.853 176.300 0.007 0.000 0.978 108 R CA -0.792 55.308 56.100 -0.000 0.000 0.897 108 R CB 1.858 32.157 30.300 -0.003 0.000 1.192 108 R HN 0.505 nan 8.270 nan 0.000 0.457 109 I N 3.887 124.473 120.570 0.027 0.000 2.404 109 I HA 0.449 4.618 4.170 -0.002 0.000 0.293 109 I C 0.330 176.503 176.117 0.092 0.000 0.992 109 I CA -0.615 60.710 61.300 0.042 0.000 1.149 109 I CB 1.361 39.392 38.000 0.052 0.000 1.315 109 I HN 0.471 nan 8.210 nan 0.000 0.446 110 I N 3.189 123.828 120.570 0.114 0.000 2.530 110 I HA 1.056 5.225 4.170 -0.002 0.000 0.297 110 I C 0.199 176.505 176.117 0.316 0.000 1.011 110 I CA -0.373 61.057 61.300 0.217 0.000 1.107 110 I CB 1.798 39.901 38.000 0.172 0.000 1.285 110 I HN 0.713 nan 8.210 nan 0.000 0.436 111 G N 3.578 112.598 108.800 0.367 0.000 2.347 111 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.341 111 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.341 111 G C -1.778 172.937 174.900 -0.308 0.000 1.287 111 G CA -0.695 44.387 45.100 -0.030 0.000 0.984 111 G HN 0.872 nan 8.290 nan 0.000 0.526 112 D N 0.700 120.644 120.400 -0.759 0.000 2.483 112 D HA 0.416 5.055 4.640 -0.002 0.000 0.220 112 D C 2.014 178.068 176.300 -0.411 0.000 1.173 112 D CA 0.528 54.245 54.000 -0.472 0.000 0.964 112 D CB 0.307 40.728 40.800 -0.631 0.000 1.046 112 D HN 0.636 nan 8.370 nan 0.000 0.517 113 T N -1.137 113.271 114.554 -0.244 0.000 3.035 113 T HA -0.086 4.263 4.350 -0.002 0.000 0.268 113 T C 1.800 176.389 174.700 -0.185 0.000 1.109 113 T CA 0.358 62.290 62.100 -0.281 0.000 1.119 113 T CB -0.035 68.862 68.868 0.049 0.000 0.900 113 T HN 0.095 nan 8.240 nan 0.000 0.503 114 S N 1.498 117.134 115.700 -0.107 0.000 2.469 114 S HA -0.005 4.464 4.470 -0.002 0.000 0.238 114 S C 1.867 176.427 174.600 -0.066 0.000 0.998 114 S CA 0.476 58.650 58.200 -0.043 0.000 0.957 114 S CB -0.207 62.986 63.200 -0.010 0.000 0.764 114 S HN 0.503 nan 8.310 nan 0.000 0.514 115 R N -0.072 120.326 120.500 -0.170 0.000 2.317 115 R HA 0.244 4.583 4.340 -0.002 0.000 0.208 115 R C -0.347 176.018 176.300 0.107 0.000 0.914 115 R CA 0.046 56.080 56.100 -0.110 0.000 1.060 115 R CB -0.243 29.954 30.300 -0.171 0.000 1.015 115 R HN 0.310 nan 8.270 nan 0.000 0.498 116 F N 2.098 122.143 119.950 0.158 0.000 2.370 116 F HA 0.132 4.658 4.527 -0.002 0.000 0.319 116 F C 1.194 177.053 175.800 0.099 0.000 1.129 116 F CA -2.179 55.918 58.000 0.162 0.000 1.109 116 F CB 0.028 39.089 39.000 0.102 0.000 1.262 116 F HN 0.031 nan 8.300 nan 0.000 0.534 117 N N -0.875 118.005 118.700 0.300 0.000 2.453 117 N HA 0.025 4.764 4.740 -0.002 0.000 0.253 117 N C 0.672 176.264 175.510 0.136 0.000 1.252 117 N CA 0.200 53.348 53.050 0.164 0.000 0.917 117 N CB 0.398 38.951 38.487 0.110 0.000 1.117 117 N HN 0.448 nan 8.380 nan 0.000 0.442 118 S N 0.211 115.967 115.700 0.095 0.000 2.380 118 S HA -0.288 4.181 4.470 -0.002 0.000 0.229 118 S C 1.682 176.323 174.600 0.068 0.000 1.050 118 S CA 1.489 59.734 58.200 0.075 0.000 1.100 118 S CB -0.468 62.764 63.200 0.054 0.000 0.984 118 S HN 0.712 nan 8.310 nan 0.000 0.434 119 R N 0.271 120.805 120.500 0.057 0.000 2.105 119 R HA -0.110 4.229 4.340 -0.002 0.000 0.239 119 R C 2.294 178.621 176.300 0.046 0.000 1.135 119 R CA 1.377 57.504 56.100 0.045 0.000 0.967 119 R CB -0.441 29.882 30.300 0.038 0.000 0.861 119 R HN 0.366 nan 8.270 nan 0.000 0.442 120 L N 1.482 122.738 121.223 0.054 0.000 2.027 120 L HA -0.147 4.192 4.340 -0.002 0.000 0.206 120 L C 2.163 179.078 176.870 0.076 0.000 1.074 120 L CA 1.769 56.631 54.840 0.037 0.000 0.745 120 L CB -0.631 41.420 42.059 -0.013 0.000 0.898 120 L HN 0.222 nan 8.230 nan 0.000 0.433 121 Q N -0.851 119.026 119.800 0.128 0.000 2.096 121 Q HA -0.268 4.070 4.340 -0.002 0.000 0.204 121 Q C 2.096 178.143 176.000 0.078 0.000 0.982 121 Q CA 1.736 57.618 55.803 0.132 0.000 0.850 121 Q CB -0.153 28.664 28.738 0.130 0.000 0.901 121 Q HN 0.490 nan 8.270 nan 0.000 0.422 122 E N 1.197 121.432 120.200 0.058 0.000 2.106 122 E HA -0.156 4.192 4.350 -0.002 0.000 0.192 122 E C 1.746 178.362 176.600 0.026 0.000 0.984 122 E CA 1.345 57.768 56.400 0.038 0.000 0.806 122 E CB 0.070 29.788 29.700 0.031 0.000 0.750 122 E HN 0.220 nan 8.360 nan 0.000 0.458 123 R N -0.206 120.309 120.500 0.025 0.000 2.092 123 R HA 0.024 4.362 4.340 -0.002 0.000 0.231 123 R C 2.576 178.880 176.300 0.006 0.000 1.119 123 R CA 1.427 57.532 56.100 0.010 0.000 0.970 123 R CB -0.392 29.913 30.300 0.008 0.000 0.864 123 R HN 0.248 nan 8.270 nan 0.000 0.440 124 I N 0.460 121.043 120.570 0.021 0.000 2.142 124 I HA -0.298 3.871 4.170 -0.002 0.000 0.240 124 I C 2.799 178.927 176.117 0.017 0.000 1.078 124 I CA 1.274 62.586 61.300 0.020 0.000 1.343 124 I CB -0.277 37.757 38.000 0.056 0.000 1.046 124 I HN 0.145 nan 8.210 nan 0.000 0.405 125 R N 1.202 121.719 120.500 0.027 0.000 2.091 125 R HA -0.209 4.130 4.340 -0.002 0.000 0.238 125 R C 2.242 178.542 176.300 0.000 0.000 1.136 125 R CA 1.674 57.785 56.100 0.019 0.000 0.959 125 R CB -0.043 30.273 30.300 0.026 0.000 0.856 125 R HN 0.323 nan 8.270 nan 0.000 0.437 126 K N -0.643 119.754 120.400 -0.006 0.000 2.103 126 K HA 0.000 4.319 4.320 -0.002 0.000 0.204 126 K C 2.117 178.692 176.600 -0.042 0.000 1.052 126 K CA 1.421 57.694 56.287 -0.022 0.000 0.945 126 K CB 0.112 32.600 32.500 -0.020 0.000 0.722 126 K HN 0.080 nan 8.250 nan 0.000 0.443 127 S N 1.301 116.979 115.700 -0.037 0.000 2.383 127 S HA -0.119 4.350 4.470 -0.002 0.000 0.227 127 S C 1.665 176.233 174.600 -0.053 0.000 1.026 127 S CA 1.146 59.315 58.200 -0.050 0.000 0.981 127 S CB -0.096 63.082 63.200 -0.037 0.000 0.818 127 S HN 0.324 nan 8.310 nan 0.000 0.472 128 E N 1.366 121.546 120.200 -0.033 0.000 2.106 128 E HA -0.056 4.293 4.350 -0.002 0.000 0.192 128 E C 2.356 178.932 176.600 -0.039 0.000 0.984 128 E CA 0.931 57.315 56.400 -0.027 0.000 0.806 128 E CB -0.231 29.465 29.700 -0.007 0.000 0.750 128 E HN 0.505 nan 8.360 nan 0.000 0.458 129 A N 1.332 124.127 122.820 -0.042 0.000 1.873 129 A HA -0.160 4.159 4.320 -0.002 0.000 0.215 129 A C 2.187 179.720 177.584 -0.084 0.000 1.186 129 A CA 1.000 53.008 52.037 -0.048 0.000 0.616 129 A CB -0.587 18.391 19.000 -0.037 0.000 0.823 129 A HN 0.236 nan 8.150 nan 0.000 0.442 130 L N 0.468 121.615 121.223 -0.128 0.000 2.079 130 L HA -0.128 4.211 4.340 -0.002 0.000 0.210 130 L C 2.297 178.969 176.870 -0.330 0.000 1.081 130 L CA 2.751 57.442 54.840 -0.248 0.000 0.752 130 L CB -0.469 41.416 42.059 -0.290 0.000 0.896 130 L HN 0.537 nan 8.230 nan 0.000 0.433 131 T N -4.559 109.886 114.554 -0.181 0.000 3.054 131 T HA 0.346 4.695 4.350 -0.002 0.000 0.255 131 T C 1.696 176.387 174.700 -0.016 0.000 1.035 131 T CA 0.239 62.294 62.100 -0.075 0.000 0.941 131 T CB -0.133 68.726 68.868 -0.016 0.000 1.026 131 T HN 0.263 nan 8.240 nan 0.000 0.533 132 A N 1.772 124.573 122.820 -0.033 0.000 1.986 132 A HA 0.183 4.502 4.320 -0.002 0.000 0.220 132 A C 2.386 179.969 177.584 -0.002 0.000 1.171 132 A CA 1.531 53.558 52.037 -0.016 0.000 0.640 132 A CB -1.287 17.701 19.000 -0.019 0.000 0.811 132 A HN 0.632 nan 8.150 nan 0.000 0.451 133 G N -0.911 107.896 108.800 0.012 0.000 3.042 133 G HA2 0.100 4.059 3.960 -0.002 0.000 0.212 133 G HA3 0.100 4.059 3.960 -0.002 0.000 0.212 133 G C 0.255 175.175 174.900 0.035 0.000 1.166 133 G CA -0.370 44.743 45.100 0.022 0.000 0.767 133 G HN 0.392 nan 8.290 nan 0.000 0.546 134 N N 0.846 119.576 118.700 0.050 0.000 2.479 134 N HA 0.185 4.924 4.740 -0.002 0.000 0.257 134 N C 1.218 176.739 175.510 0.020 0.000 1.232 134 N CA 0.628 53.709 53.050 0.052 0.000 0.920 134 N CB 1.403 39.941 38.487 0.085 0.000 1.105 134 N HN 0.145 nan 8.380 nan 0.000 0.444 135 T N -2.882 111.678 114.554 0.010 0.000 3.132 135 T HA 0.345 4.694 4.350 -0.002 0.000 0.274 135 T C 0.940 175.634 174.700 -0.009 0.000 1.011 135 T CA -0.358 61.739 62.100 -0.004 0.000 0.899 135 T CB 0.085 68.948 68.868 -0.007 0.000 1.089 135 T HN 0.360 nan 8.240 nan 0.000 0.543 136 G N 1.893 110.692 108.800 -0.002 0.000 3.329 136 G HA2 0.533 4.492 3.960 -0.002 0.000 0.180 136 G HA3 0.533 4.492 3.960 -0.002 0.000 0.180 136 G C -0.229 174.662 174.900 -0.015 0.000 1.640 136 G CA -0.825 44.272 45.100 -0.006 0.000 1.018 136 G HN 0.464 nan 8.290 nan 0.000 0.581 137 L N 0.868 122.085 121.223 -0.009 0.000 2.490 137 L HA 0.391 4.730 4.340 -0.002 0.000 0.274 137 L C 0.149 177.004 176.870 -0.024 0.000 1.201 137 L CA 0.353 55.181 54.840 -0.019 0.000 0.869 137 L CB 0.767 42.824 42.059 -0.003 0.000 1.123 137 L HN 0.247 nan 8.230 nan 0.000 0.484 138 T N 6.602 121.123 114.554 -0.056 0.000 2.767 138 T HA 0.462 4.811 4.350 -0.002 0.000 0.288 138 T C -0.688 173.979 174.700 -0.054 0.000 0.963 138 T CA -0.190 61.874 62.100 -0.060 0.000 1.019 138 T CB 0.721 69.530 68.868 -0.098 0.000 0.923 138 T HN 0.528 nan 8.240 nan 0.000 0.468 139 L N 5.323 126.531 121.223 -0.024 0.000 2.298 139 L HA 0.515 4.854 4.340 -0.002 0.000 0.284 139 L C -0.707 176.157 176.870 -0.011 0.000 1.013 139 L CA -0.419 54.418 54.840 -0.005 0.000 0.824 139 L CB 0.765 42.834 42.059 0.016 0.000 1.221 139 L HN 0.440 nan 8.230 nan 0.000 0.418 140 N N 6.808 125.503 118.700 -0.009 0.000 2.408 140 N HA 0.407 5.146 4.740 -0.002 0.000 0.280 140 N C -1.040 174.468 175.510 -0.004 0.000 1.002 140 N CA -0.455 52.590 53.050 -0.008 0.000 0.907 140 N CB 2.225 40.707 38.487 -0.009 0.000 1.161 140 N HN 0.447 nan 8.380 nan 0.000 0.488 141 I N 1.666 122.225 120.570 -0.018 0.000 2.328 141 I HA 0.242 4.411 4.170 -0.002 0.000 0.287 141 I C 0.417 176.529 176.117 -0.008 0.000 1.012 141 I CA -1.136 60.140 61.300 -0.039 0.000 1.195 141 I CB 0.572 38.507 38.000 -0.108 0.000 1.350 141 I HN 0.383 nan 8.210 nan 0.000 0.464 142 A N 6.179 129.020 122.820 0.036 0.000 2.310 142 A HA 0.734 5.053 4.320 -0.002 0.000 0.300 142 A C 0.210 177.941 177.584 0.245 0.000 1.269 142 A CA -0.327 51.774 52.037 0.106 0.000 0.909 142 A CB 0.059 19.064 19.000 0.008 0.000 1.144 142 A HN 0.817 nan 8.150 nan 0.000 0.540 143 A N 3.479 126.451 122.820 0.254 0.000 2.353 143 A HA 0.652 4.971 4.320 -0.002 0.000 0.299 143 A C 0.413 178.254 177.584 0.428 0.000 1.089 143 A CA -0.347 51.886 52.037 0.327 0.000 0.736 143 A CB 0.209 19.287 19.000 0.129 0.000 1.195 143 A HN 1.332 nan 8.150 nan 0.000 0.447 144 N N 0.513 119.553 118.700 0.566 0.000 2.738 144 N HA -0.229 4.510 4.740 -0.002 0.000 0.249 144 N C -0.965 174.541 175.510 -0.007 0.000 1.047 144 N CA 0.590 53.826 53.050 0.311 0.000 0.707 144 N CB -0.791 37.707 38.487 0.019 0.000 0.937 144 N HN 0.799 nan 8.380 nan 0.000 0.545 145 Y N -0.083 120.261 120.300 0.074 0.000 2.446 145 Y HA 0.653 5.202 4.550 -0.002 0.000 0.338 145 Y C 0.270 176.296 175.900 0.210 0.000 1.055 145 Y CA 0.265 58.401 58.100 0.061 0.000 1.101 145 Y CB 1.921 40.512 38.460 0.219 0.000 1.221 145 Y HN 0.105 nan 8.280 nan 0.000 0.460 146 G N 1.708 110.106 108.800 -0.670 0.000 2.719 146 G HA2 0.419 4.378 3.960 -0.002 0.000 0.298 146 G HA3 0.419 4.378 3.960 -0.002 0.000 0.298 146 G C 0.251 174.856 174.900 -0.492 0.000 1.411 146 G CA -0.367 44.577 45.100 -0.259 0.000 0.991 146 G HN 1.023 nan 8.290 nan 0.000 0.509 147 G N 0.530 109.286 108.800 -0.072 0.000 2.408 147 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.217 147 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.217 147 G C 1.624 176.555 174.900 0.053 0.000 1.150 147 G CA 0.579 45.719 45.100 0.066 0.000 0.776 147 G HN 0.586 nan 8.290 nan 0.000 0.542 148 R N -1.066 119.475 120.500 0.069 0.000 2.075 148 R HA -0.070 4.269 4.340 -0.002 0.000 0.232 148 R C 2.263 178.585 176.300 0.037 0.000 1.126 148 R CA 1.243 57.380 56.100 0.062 0.000 0.963 148 R CB -0.452 29.894 30.300 0.077 0.000 0.858 148 R HN 0.545 nan 8.270 nan 0.000 0.435 149 W N 2.793 124.020 121.300 -0.122 0.000 2.338 149 W HA -0.247 4.412 4.660 -0.002 0.000 0.304 149 W C 1.802 178.238 176.519 -0.138 0.000 1.212 149 W CA 1.833 59.102 57.345 -0.127 0.000 1.264 149 W CB -0.380 28.988 29.460 -0.154 0.000 1.142 149 W HN 0.053 nan 8.180 nan 0.000 0.512 150 D N 0.532 120.829 120.400 -0.172 0.000 2.092 150 D HA -0.257 4.382 4.640 -0.002 0.000 0.193 150 D C 2.071 178.141 176.300 -0.383 0.000 0.994 150 D CA 2.540 56.332 54.000 -0.347 0.000 0.828 150 D CB -0.642 40.185 40.800 0.045 0.000 0.963 150 D HN 0.344 nan 8.370 nan 0.000 0.450 151 I N -0.040 120.395 120.570 -0.226 0.000 2.226 151 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 151 I C 2.601 178.548 176.117 -0.283 0.000 1.100 151 I CA 0.563 61.719 61.300 -0.239 0.000 1.374 151 I CB -0.135 37.810 38.000 -0.091 0.000 1.057 151 I HN -0.049 nan 8.210 nan 0.000 0.413 152 V N 0.344 120.090 119.914 -0.281 0.000 2.490 152 V HA -0.271 3.848 4.120 -0.002 0.000 0.250 152 V C 2.494 178.373 176.094 -0.358 0.000 1.061 152 V CA 1.558 63.695 62.300 -0.272 0.000 1.064 152 V CB -0.650 31.044 31.823 -0.214 0.000 0.670 152 V HN 0.462 nan 8.190 nan 0.000 0.461 153 Q N 0.162 119.626 119.800 -0.560 0.000 2.124 153 Q HA -0.126 4.213 4.340 -0.002 0.000 0.202 153 Q C 2.424 178.239 176.000 -0.310 0.000 0.977 153 Q CA 1.871 57.370 55.803 -0.507 0.000 0.850 153 Q CB -0.764 27.522 28.738 -0.753 0.000 0.901 153 Q HN 0.683 nan 8.270 nan 0.000 0.429 154 G N 0.150 108.768 108.800 -0.303 0.000 2.408 154 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.217 154 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.217 154 G C 1.624 176.382 174.900 -0.236 0.000 1.150 154 G CA 0.739 45.712 45.100 -0.212 0.000 0.776 154 G HN 0.246 nan 8.290 nan 0.000 0.542 155 V N 0.669 120.437 119.914 -0.244 0.000 2.407 155 V HA -0.182 3.937 4.120 -0.002 0.000 0.248 155 V C 2.932 178.921 176.094 -0.176 0.000 1.055 155 V CA 1.943 64.120 62.300 -0.205 0.000 1.049 155 V CB -0.439 31.284 31.823 -0.167 0.000 0.662 155 V HN 0.321 nan 8.190 nan 0.000 0.455 156 R N -0.525 119.875 120.500 -0.167 0.000 2.092 156 R HA -0.166 4.173 4.340 -0.002 0.000 0.231 156 R C 2.422 178.649 176.300 -0.121 0.000 1.119 156 R CA 1.451 57.473 56.100 -0.129 0.000 0.970 156 R CB -0.301 29.926 30.300 -0.121 0.000 0.864 156 R HN 0.591 nan 8.270 nan 0.000 0.440 157 Q N 0.404 120.126 119.800 -0.131 0.000 2.135 157 Q HA -0.124 4.215 4.340 -0.002 0.000 0.204 157 Q C 2.145 178.039 176.000 -0.176 0.000 0.981 157 Q CA 1.264 57.006 55.803 -0.102 0.000 0.856 157 Q CB -0.011 28.728 28.738 0.001 0.000 0.902 157 Q HN 0.352 nan 8.270 nan 0.000 0.425 158 L N -0.457 120.607 121.223 -0.265 0.000 2.131 158 L HA -0.062 4.277 4.340 -0.002 0.000 0.206 158 L C 2.461 179.235 176.870 -0.161 0.000 1.087 158 L CA 0.663 55.339 54.840 -0.273 0.000 0.767 158 L CB -0.555 41.312 42.059 -0.319 0.000 0.917 158 L HN 0.198 nan 8.230 nan 0.000 0.441 159 A N -0.115 122.625 122.820 -0.134 0.000 1.940 159 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 159 A C 2.192 179.730 177.584 -0.076 0.000 1.176 159 A CA 1.420 53.401 52.037 -0.094 0.000 0.631 159 A CB -0.321 18.629 19.000 -0.083 0.000 0.814 159 A HN 0.348 nan 8.150 nan 0.000 0.446 160 E N 0.219 120.373 120.200 -0.076 0.000 2.077 160 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 160 E C 1.935 178.503 176.600 -0.053 0.000 0.989 160 E CA 1.354 57.721 56.400 -0.056 0.000 0.800 160 E CB -0.309 29.362 29.700 -0.049 0.000 0.746 160 E HN 0.660 nan 8.360 nan 0.000 0.452 161 K N 0.461 120.819 120.400 -0.069 0.000 2.147 161 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 161 K C 2.203 178.771 176.600 -0.054 0.000 1.049 161 K CA 0.749 56.999 56.287 -0.061 0.000 0.936 161 K CB 0.012 32.463 32.500 -0.081 0.000 0.722 161 K HN -0.054 nan 8.250 nan 0.000 0.446 162 V N 1.107 120.984 119.914 -0.061 0.000 2.427 162 V HA -0.246 3.873 4.120 -0.002 0.000 0.248 162 V C 2.371 178.442 176.094 -0.038 0.000 1.051 162 V CA 1.659 63.929 62.300 -0.050 0.000 1.048 162 V CB -0.344 31.447 31.823 -0.054 0.000 0.666 162 V HN 0.311 nan 8.190 nan 0.000 0.456 163 Q N 0.694 120.471 119.800 -0.038 0.000 1.975 163 Q HA -0.269 4.070 4.340 -0.002 0.000 0.205 163 Q C 2.164 178.149 176.000 -0.025 0.000 0.990 163 Q CA 2.092 57.877 55.803 -0.030 0.000 0.845 163 Q CB -0.443 28.277 28.738 -0.030 0.000 0.913 163 Q HN 0.680 nan 8.270 nan 0.000 0.420 164 Q N -0.973 118.812 119.800 -0.025 0.000 2.576 164 Q HA -0.011 4.328 4.340 -0.002 0.000 0.218 164 Q C 0.838 176.827 176.000 -0.018 0.000 0.983 164 Q CA 0.612 56.403 55.803 -0.020 0.000 0.920 164 Q CB -0.175 28.552 28.738 -0.019 0.000 0.973 164 Q HN 0.676 nan 8.270 nan 0.000 0.528 165 G N 0.821 109.608 108.800 -0.021 0.000 2.148 165 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.254 165 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.254 165 G C 0.515 175.404 174.900 -0.019 0.000 0.981 165 G CA 0.429 45.518 45.100 -0.019 0.000 0.670 165 G HN 0.358 nan 8.290 nan 0.000 0.528 166 N N -0.640 118.047 118.700 -0.022 0.000 2.336 166 N HA 0.289 5.028 4.740 -0.002 0.000 0.189 166 N C 0.206 175.700 175.510 -0.025 0.000 1.113 166 N CA 0.783 53.821 53.050 -0.020 0.000 0.858 166 N CB 0.683 39.159 38.487 -0.019 0.000 0.970 166 N HN 0.664 nan 8.380 nan 0.000 0.471 167 L N 0.379 121.583 121.223 -0.032 0.000 2.513 167 L HA 0.310 4.649 4.340 -0.002 0.000 0.261 167 L C -1.565 175.284 176.870 -0.035 0.000 0.945 167 L CA -0.549 54.268 54.840 -0.037 0.000 0.848 167 L CB 1.962 43.986 42.059 -0.057 0.000 1.334 167 L HN -0.229 nan 8.230 nan 0.000 0.407 168 Q N 4.931 124.713 119.800 -0.029 0.000 2.243 168 Q HA 0.397 4.736 4.340 -0.002 0.000 0.252 168 Q C -1.975 174.007 176.000 -0.029 0.000 0.909 168 Q CA -2.062 53.726 55.803 -0.025 0.000 0.922 168 Q CB 1.685 30.412 28.738 -0.018 0.000 1.215 168 Q HN 0.445 nan 8.270 nan 0.000 0.427 169 P HA -0.199 nan 4.420 nan 0.000 0.218 169 P C 0.309 177.596 177.300 -0.022 0.000 1.146 169 P CA 1.501 64.584 63.100 -0.029 0.000 0.820 169 P CB 0.270 31.955 31.700 -0.024 0.000 0.778 170 D N -1.879 118.512 120.400 -0.016 0.000 2.349 170 D HA -0.090 4.549 4.640 -0.002 0.000 0.224 170 D C 1.472 177.767 176.300 -0.008 0.000 1.029 170 D CA 0.546 54.540 54.000 -0.010 0.000 0.879 170 D CB -0.746 40.050 40.800 -0.006 0.000 0.906 170 D HN 0.197 nan 8.370 nan 0.000 0.528 171 Q N -0.215 119.576 119.800 -0.014 0.000 2.384 171 Q HA 0.270 4.609 4.340 -0.002 0.000 0.207 171 Q C 0.270 176.261 176.000 -0.016 0.000 0.904 171 Q CA -0.050 55.745 55.803 -0.013 0.000 0.933 171 Q CB 0.709 29.436 28.738 -0.018 0.000 1.077 171 Q HN 0.393 nan 8.270 nan 0.000 0.522 172 I N 3.174 123.730 120.570 -0.023 0.000 2.436 172 I HA 0.004 4.173 4.170 -0.002 0.000 0.289 172 I C -0.281 175.838 176.117 0.002 0.000 1.083 172 I CA -0.253 61.029 61.300 -0.029 0.000 1.372 172 I CB 0.100 38.071 38.000 -0.049 0.000 1.408 172 I HN 0.142 nan 8.210 nan 0.000 0.516 173 D N 3.692 124.104 120.400 0.020 0.000 2.687 173 D HA 0.223 4.862 4.640 -0.002 0.000 0.264 173 D C 0.479 176.844 176.300 0.108 0.000 1.091 173 D CA -0.737 53.298 54.000 0.057 0.000 1.123 173 D CB 0.622 41.453 40.800 0.052 0.000 1.407 173 D HN 0.345 nan 8.370 nan 0.000 0.591 174 E N -0.610 119.689 120.200 0.165 0.000 2.058 174 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 174 E C 1.505 178.290 176.600 0.308 0.000 0.997 174 E CA 1.231 57.819 56.400 0.313 0.000 0.801 174 E CB 0.090 29.935 29.700 0.243 0.000 0.746 174 E HN 0.412 nan 8.360 nan 0.000 0.450 175 E N 0.349 120.662 120.200 0.189 0.000 2.077 175 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 175 E C 2.007 178.676 176.600 0.115 0.000 0.989 175 E CA 0.898 57.393 56.400 0.159 0.000 0.800 175 E CB -0.269 29.495 29.700 0.107 0.000 0.746 175 E HN 0.341 nan 8.360 nan 0.000 0.452 176 M N 0.267 119.913 119.600 0.077 0.000 2.175 176 M HA -0.145 4.334 4.480 -0.002 0.000 0.264 176 M C 2.118 178.426 176.300 0.014 0.000 1.063 176 M CA 0.975 56.300 55.300 0.042 0.000 1.119 176 M CB 0.050 32.645 32.600 -0.009 0.000 1.377 176 M HN 0.110 nan 8.290 nan 0.000 0.415 177 L N 0.743 121.935 121.223 -0.052 0.000 2.156 177 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 177 L C 1.763 178.433 176.870 -0.334 0.000 1.095 177 L CA 1.844 56.537 54.840 -0.244 0.000 0.770 177 L CB -1.095 40.732 42.059 -0.386 0.000 0.914 177 L HN 0.373 nan 8.230 nan 0.000 0.439 178 N N -0.883 117.752 118.700 -0.108 0.000 2.289 178 N HA -0.191 4.548 4.740 -0.002 0.000 0.184 178 N C 1.545 177.010 175.510 -0.076 0.000 1.016 178 N CA 1.038 54.090 53.050 0.004 0.000 0.872 178 N CB 0.024 38.734 38.487 0.371 0.000 0.973 178 N HN 0.451 nan 8.380 nan 0.000 0.433 179 Q N -1.100 118.635 119.800 -0.108 0.000 2.444 179 Q HA -0.005 4.334 4.340 -0.002 0.000 0.206 179 Q C 0.237 175.639 176.000 -0.996 0.000 0.948 179 Q CA 0.619 56.182 55.803 -0.400 0.000 0.946 179 Q CB 0.246 28.863 28.738 -0.200 0.000 1.027 179 Q HN 0.706 nan 8.270 nan 0.000 0.513 180 H N -0.303 118.451 119.070 -0.527 0.000 2.674 180 H HA 0.186 4.740 4.556 -0.002 0.000 0.274 180 H C 0.571 175.687 175.328 -0.352 0.000 1.121 180 H CA -0.077 55.706 56.048 -0.442 0.000 1.132 180 H CB 1.083 30.647 29.762 -0.331 0.000 1.606 180 H HN -0.004 nan 8.280 nan 0.000 0.558 181 V N -1.221 118.534 119.914 -0.266 0.000 2.966 181 V HA 0.340 4.459 4.120 -0.002 0.000 0.317 181 V C 0.925 177.044 176.094 0.043 0.000 1.070 181 V CA -1.149 61.041 62.300 -0.183 0.000 1.008 181 V CB 1.294 32.919 31.823 -0.330 0.000 1.070 181 V HN 0.095 nan 8.190 nan 0.000 0.457 182 C N 3.934 123.286 119.300 0.086 0.000 2.634 182 C HA 0.287 4.746 4.460 -0.002 0.000 0.417 182 C C 1.476 176.541 174.990 0.125 0.000 1.334 182 C CA 0.372 59.480 59.018 0.151 0.000 1.829 182 C CB -0.826 27.046 27.740 0.220 0.000 2.665 182 C HN 1.082 nan 8.230 nan 0.000 0.614 183 M N 0.486 120.128 119.600 0.069 0.000 2.872 183 M HA -0.220 4.259 4.480 -0.002 0.000 0.200 183 M C 0.794 177.086 176.300 -0.013 0.000 0.582 183 M CA 1.301 56.605 55.300 0.006 0.000 0.706 183 M CB -2.131 30.512 32.600 0.072 0.000 2.560 183 M HN 1.085 nan 8.290 nan 0.000 0.476 184 H N 0.345 119.424 119.070 0.015 0.000 2.545 184 H HA 0.010 4.565 4.556 -0.002 0.000 0.282 184 H C 1.746 177.084 175.328 0.018 0.000 1.020 184 H CA 1.387 57.447 56.048 0.021 0.000 1.243 184 H CB -0.129 29.621 29.762 -0.021 0.000 1.377 184 H HN 0.684 nan 8.280 nan 0.000 0.581 185 E N 1.856 121.766 120.200 -0.485 0.000 2.481 185 E HA 0.026 4.375 4.350 -0.002 0.000 0.195 185 E C 0.094 176.622 176.600 -0.121 0.000 1.047 185 E CA 0.007 56.239 56.400 -0.281 0.000 0.867 185 E CB 0.073 29.581 29.700 -0.320 0.000 0.858 185 E HN 0.564 nan 8.360 nan 0.000 0.513 186 L N 0.662 121.839 121.223 -0.076 0.000 2.331 186 L HA 0.617 4.956 4.340 -0.002 0.000 0.268 186 L C 0.456 177.352 176.870 0.044 0.000 1.015 186 L CA -1.203 53.614 54.840 -0.037 0.000 0.807 186 L CB 1.237 43.247 42.059 -0.081 0.000 1.293 186 L HN -0.095 nan 8.230 nan 0.000 0.451 187 A N 1.568 124.416 122.820 0.047 0.000 2.520 187 A HA 0.334 4.653 4.320 -0.002 0.000 0.235 187 A C -2.222 175.490 177.584 0.213 0.000 1.065 187 A CA -0.711 51.387 52.037 0.102 0.000 0.764 187 A CB -0.809 18.240 19.000 0.082 0.000 1.002 187 A HN 0.433 nan 8.150 nan 0.000 0.502 188 P HA 0.157 nan 4.420 nan 0.000 0.272 188 P C -0.350 176.977 177.300 0.046 0.000 1.223 188 P CA -0.184 62.988 63.100 0.122 0.000 0.784 188 P CB 0.410 32.178 31.700 0.113 0.000 0.923 189 V N 3.263 123.067 119.914 -0.185 0.000 2.540 189 V HA -0.044 4.075 4.120 -0.002 0.000 0.297 189 V C 1.376 177.393 176.094 -0.128 0.000 1.024 189 V CA 1.002 63.053 62.300 -0.415 0.000 1.105 189 V CB -0.244 31.275 31.823 -0.505 0.000 0.938 189 V HN 0.570 nan 8.190 nan 0.000 0.482 190 D N 2.888 123.234 120.400 -0.090 0.000 2.324 190 D HA 0.171 4.810 4.640 -0.002 0.000 0.212 190 D C 0.121 176.411 176.300 -0.017 0.000 0.984 190 D CA 0.544 54.543 54.000 -0.003 0.000 0.885 190 D CB 0.939 41.661 40.800 -0.130 0.000 0.996 190 D HN 0.370 nan 8.370 nan 0.000 0.505 191 L N 1.002 122.141 121.223 -0.140 0.000 2.470 191 L HA 0.357 4.696 4.340 -0.002 0.000 0.268 191 L C -1.508 175.307 176.870 -0.091 0.000 0.964 191 L CA -0.684 54.097 54.840 -0.098 0.000 0.839 191 L CB 2.279 44.204 42.059 -0.225 0.000 1.276 191 L HN -0.359 nan 8.230 nan 0.000 0.403 192 V N 6.368 126.239 119.914 -0.072 0.000 2.398 192 V HA 0.523 4.642 4.120 -0.002 0.000 0.286 192 V C 0.054 176.080 176.094 -0.115 0.000 1.026 192 V CA -0.335 61.919 62.300 -0.077 0.000 0.868 192 V CB 1.542 33.325 31.823 -0.068 0.000 0.982 192 V HN 0.617 nan 8.190 nan 0.000 0.443 193 I N 5.239 125.741 120.570 -0.113 0.000 2.404 193 I HA 0.573 4.742 4.170 -0.002 0.000 0.293 193 I C 0.029 176.052 176.117 -0.157 0.000 0.992 193 I CA -0.542 60.695 61.300 -0.105 0.000 1.149 193 I CB 1.681 39.593 38.000 -0.148 0.000 1.315 193 I HN 0.537 nan 8.210 nan 0.000 0.446 194 R N 4.839 125.255 120.500 -0.141 0.000 2.409 194 R HA 0.468 4.807 4.340 -0.002 0.000 0.313 194 R C -0.464 175.881 176.300 0.076 0.000 0.953 194 R CA -0.395 55.690 56.100 -0.025 0.000 0.849 194 R CB 1.404 31.805 30.300 0.168 0.000 1.171 194 R HN 0.794 nan 8.270 nan 0.000 0.458 195 T N 0.299 114.877 114.554 0.040 0.000 2.847 195 T HA 0.550 4.899 4.350 -0.002 0.000 0.279 195 T C 1.082 175.874 174.700 0.153 0.000 0.984 195 T CA 0.261 62.445 62.100 0.140 0.000 0.988 195 T CB 1.649 70.642 68.868 0.209 0.000 1.040 195 T HN 0.791 nan 8.240 nan 0.000 0.528 196 G N -0.660 108.244 108.800 0.173 0.000 2.213 196 G HA2 0.164 4.123 3.960 -0.002 0.000 0.236 196 G HA3 0.164 4.123 3.960 -0.002 0.000 0.236 196 G C 1.110 176.093 174.900 0.139 0.000 0.991 196 G CA 0.508 45.698 45.100 0.151 0.000 0.629 196 G HN 2.323 nan 8.290 nan 0.000 0.517 197 G N -1.001 107.902 108.800 0.171 0.000 2.232 197 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.226 197 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.226 197 G C 0.076 175.071 174.900 0.158 0.000 0.996 197 G CA 0.846 46.042 45.100 0.160 0.000 0.626 197 G HN 1.000 nan 8.290 nan 0.000 0.509 198 E N 0.737 121.028 120.200 0.151 0.000 2.313 198 E HA 0.442 4.791 4.350 -0.002 0.000 0.272 198 E C -0.290 176.398 176.600 0.146 0.000 1.038 198 E CA -0.315 56.133 56.400 0.079 0.000 0.863 198 E CB 0.411 30.138 29.700 0.045 0.000 1.060 198 E HN 0.654 nan 8.360 nan 0.000 0.402 199 H N 2.325 121.176 119.070 -0.365 0.000 2.369 199 H HA 0.361 4.917 4.556 -0.001 0.000 0.228 199 H C -0.090 174.931 175.328 -0.513 0.000 1.548 199 H CA -0.300 55.203 56.048 -0.909 0.000 1.275 199 H CB 0.498 29.738 29.762 -0.869 0.000 1.549 199 H HN 0.042 nan 8.280 nan 0.000 0.542 200 R N 1.090 121.563 120.500 -0.045 0.000 2.774 200 R HA 0.293 4.631 4.340 -0.002 0.000 0.272 200 R C 0.775 177.234 176.300 0.265 0.000 1.000 200 R CA -0.700 55.459 56.100 0.097 0.000 0.906 200 R CB 2.057 32.399 30.300 0.069 0.000 1.227 200 R HN 0.314 nan 8.270 nan 0.000 0.468 201 I N -2.086 118.635 120.570 0.251 0.000 3.968 201 I HA 0.187 4.356 4.170 -0.002 0.000 0.328 201 I C -0.214 176.066 176.117 0.272 0.000 1.290 201 I CA -0.314 61.157 61.300 0.284 0.000 1.163 201 I CB 0.581 38.731 38.000 0.250 0.000 1.024 201 I HN 0.447 nan 8.210 nan 0.000 0.413 202 S N 3.276 119.103 115.700 0.212 0.000 3.550 202 S HA -0.263 4.206 4.470 -0.002 0.000 0.372 202 S C 0.629 175.406 174.600 0.294 0.000 0.966 202 S CA 1.186 59.512 58.200 0.211 0.000 1.229 202 S CB -1.893 61.417 63.200 0.184 0.000 0.917 202 S HN 0.916 nan 8.310 nan 0.000 0.496 203 N N -0.965 117.882 118.700 0.244 0.000 2.747 203 N HA -0.213 4.526 4.740 -0.002 0.000 0.249 203 N C -0.729 174.985 175.510 0.340 0.000 1.107 203 N CA 1.102 54.302 53.050 0.249 0.000 0.707 203 N CB -1.435 37.181 38.487 0.215 0.000 1.054 203 N HN 0.598 nan 8.380 nan 0.000 0.555 204 F N 1.505 121.504 119.950 0.082 0.000 2.361 204 F HA 0.457 4.983 4.527 -0.002 0.000 0.364 204 F C 0.885 176.678 175.800 -0.012 0.000 1.120 204 F CA -0.883 57.047 58.000 -0.117 0.000 1.102 204 F CB 0.235 39.055 39.000 -0.300 0.000 1.183 204 F HN 0.148 nan 8.300 nan 0.000 0.476 205 L N 7.433 128.581 121.223 -0.125 0.000 3.678 205 L HA -0.353 3.986 4.340 -0.002 0.000 0.425 205 L C 1.216 178.064 176.870 -0.036 0.000 1.240 205 L CA 0.074 54.789 54.840 -0.207 0.000 0.876 205 L CB -1.655 39.987 42.059 -0.694 0.000 1.766 205 L HN 0.711 nan 8.230 nan 0.000 0.917 206 L N -0.662 120.611 121.223 0.083 0.000 2.013 206 L HA -0.247 4.092 4.340 -0.002 0.000 0.212 206 L C 2.335 179.251 176.870 0.077 0.000 1.073 206 L CA 2.547 57.434 54.840 0.077 0.000 0.753 206 L CB -0.480 41.646 42.059 0.112 0.000 0.890 206 L HN 0.682 nan 8.230 nan 0.000 0.432 207 W N 1.399 122.676 121.300 -0.038 0.000 2.379 207 W HA -0.183 4.476 4.660 -0.001 0.000 0.307 207 W C 2.270 178.746 176.519 -0.071 0.000 1.200 207 W CA 1.447 58.764 57.345 -0.046 0.000 1.297 207 W CB -0.122 29.326 29.460 -0.019 0.000 1.140 207 W HN 0.231 nan 8.180 nan 0.000 0.507 208 Q N 0.687 120.601 119.800 0.191 0.000 2.364 208 Q HA -0.100 4.238 4.340 -0.002 0.000 0.207 208 Q C 1.844 177.784 176.000 -0.100 0.000 0.970 208 Q CA 1.679 57.515 55.803 0.055 0.000 0.888 208 Q CB -0.569 28.172 28.738 0.004 0.000 0.951 208 Q HN 0.585 nan 8.270 nan 0.000 0.469 209 I N -3.924 116.561 120.570 -0.142 0.000 3.855 209 I HA 0.375 4.544 4.170 -0.002 0.000 0.327 209 I C 1.487 177.475 176.117 -0.214 0.000 1.359 209 I CA -0.055 61.150 61.300 -0.159 0.000 1.142 209 I CB -0.070 37.852 38.000 -0.131 0.000 1.041 209 I HN -0.054 nan 8.210 nan 0.000 0.403 210 A N 1.544 124.149 122.820 -0.358 0.000 1.958 210 A HA -0.206 4.113 4.320 -0.002 0.000 0.221 210 A C 1.471 178.555 177.584 -0.833 0.000 1.178 210 A CA 1.855 53.483 52.037 -0.681 0.000 0.642 210 A CB -0.833 17.571 19.000 -0.994 0.000 0.816 210 A HN 0.702 nan 8.150 nan 0.000 0.453 211 Y N -1.585 118.680 120.300 -0.059 0.000 2.682 211 Y HA 0.595 5.144 4.550 -0.002 0.000 0.251 211 Y C 0.967 176.874 175.900 0.012 0.000 1.172 211 Y CA -0.728 57.358 58.100 -0.022 0.000 1.186 211 Y CB -0.409 38.041 38.460 -0.017 0.000 1.216 211 Y HN 0.318 nan 8.280 nan 0.000 0.540 212 A N 0.509 123.367 122.820 0.063 0.000 2.371 212 A HA 0.331 4.650 4.320 -0.002 0.000 0.257 212 A C 0.342 177.985 177.584 0.097 0.000 1.089 212 A CA -0.489 51.592 52.037 0.074 0.000 0.794 212 A CB 0.380 19.366 19.000 -0.023 0.000 1.029 212 A HN 0.152 nan 8.150 nan 0.000 0.488 213 E N 0.748 121.052 120.200 0.173 0.000 2.354 213 E HA 0.327 4.676 4.350 -0.002 0.000 0.269 213 E C -0.787 175.862 176.600 0.081 0.000 1.036 213 E CA 0.159 56.661 56.400 0.170 0.000 0.876 213 E CB 0.912 30.810 29.700 0.330 0.000 1.009 213 E HN 0.503 nan 8.360 nan 0.000 0.416 214 L N 3.257 124.498 121.223 0.029 0.000 2.313 214 L HA 0.380 4.719 4.340 -0.002 0.000 0.283 214 L C -0.678 176.089 176.870 -0.171 0.000 1.013 214 L CA -0.973 53.783 54.840 -0.140 0.000 0.816 214 L CB 0.915 42.897 42.059 -0.128 0.000 1.236 214 L HN 0.467 nan 8.230 nan 0.000 0.419 215 Y N 3.577 123.587 120.300 -0.482 0.000 2.326 215 Y HA 0.553 5.103 4.550 0.000 0.000 0.329 215 Y C -1.319 174.260 175.900 -0.535 0.000 0.973 215 Y CA -0.705 57.189 58.100 -0.344 0.000 1.162 215 Y CB 1.133 39.518 38.460 -0.125 0.000 1.147 215 Y HN 0.308 nan 8.280 nan 0.000 0.456 216 F N 3.662 123.347 119.950 -0.442 0.000 2.436 216 F HA 0.592 5.119 4.527 0.001 0.000 0.340 216 F C 0.306 175.816 175.800 -0.484 0.000 1.113 216 F CA -0.621 57.140 58.000 -0.398 0.000 1.022 216 F CB 2.161 40.809 39.000 -0.588 0.000 1.128 216 F HN 0.377 nan 8.300 nan 0.000 0.466 217 T N 1.172 115.704 114.554 -0.036 0.000 2.912 217 T HA 0.267 4.616 4.350 -0.002 0.000 0.299 217 T C 0.230 175.009 174.700 0.131 0.000 1.052 217 T CA -0.699 61.406 62.100 0.008 0.000 0.996 217 T CB 1.121 70.065 68.868 0.126 0.000 1.070 217 T HN 0.518 nan 8.240 nan 0.000 0.465 218 D N 1.975 122.449 120.400 0.123 0.000 2.348 218 D HA 0.060 4.699 4.640 -0.002 0.000 0.216 218 D C 0.996 177.385 176.300 0.148 0.000 0.970 218 D CA 0.452 54.533 54.000 0.134 0.000 0.889 218 D CB -0.005 40.858 40.800 0.106 0.000 0.912 218 D HN 0.340 nan 8.370 nan 0.000 0.524 219 V N 1.990 122.005 119.914 0.168 0.000 2.694 219 V HA -0.095 4.024 4.120 -0.002 0.000 0.306 219 V C 0.823 177.042 176.094 0.210 0.000 1.054 219 V CA 0.087 62.499 62.300 0.187 0.000 1.161 219 V CB 0.485 32.442 31.823 0.223 0.000 0.916 219 V HN 0.041 nan 8.190 nan 0.000 0.490 220 L N 5.037 126.377 121.223 0.196 0.000 2.350 220 L HA 0.165 4.504 4.340 -0.002 0.000 0.275 220 L C 1.367 178.312 176.870 0.125 0.000 1.099 220 L CA -0.293 54.664 54.840 0.194 0.000 0.808 220 L CB 0.651 42.871 42.059 0.268 0.000 1.149 220 L HN 0.848 nan 8.230 nan 0.000 0.442 221 W N 4.172 125.444 121.300 -0.046 0.000 2.304 221 W HA -0.149 4.509 4.660 -0.003 0.000 0.315 221 W C -0.901 175.507 176.519 -0.184 0.000 1.233 221 W CA 1.618 58.895 57.345 -0.114 0.000 1.261 221 W CB -0.868 28.502 29.460 -0.150 0.000 1.150 221 W HN 0.491 nan 8.180 nan 0.000 0.494 222 P HA -0.116 nan 4.420 nan 0.000 0.225 222 P C 0.721 177.625 177.300 -0.661 0.000 1.148 222 P CA 1.809 64.319 63.100 -0.983 0.000 0.779 222 P CB -0.262 30.250 31.700 -1.979 0.000 0.780 223 D N -2.198 117.983 120.400 -0.366 0.000 2.367 223 D HA 0.035 4.674 4.640 -0.002 0.000 0.207 223 D C 0.312 176.532 176.300 -0.133 0.000 1.034 223 D CA -0.115 53.819 54.000 -0.111 0.000 0.861 223 D CB -0.351 40.499 40.800 0.084 0.000 0.943 223 D HN 0.151 nan 8.370 nan 0.000 0.515 224 F N 3.240 122.954 119.950 -0.393 0.000 2.571 224 F HA 0.068 4.594 4.527 -0.003 0.000 0.384 224 F C 0.561 176.152 175.800 -0.348 0.000 1.058 224 F CA -0.341 57.443 58.000 -0.361 0.000 1.200 224 F CB 0.346 39.032 39.000 -0.525 0.000 1.077 224 F HN -0.128 nan 8.300 nan 0.000 0.558 225 D N 2.787 122.797 120.400 -0.650 0.000 2.758 225 D HA 0.223 4.862 4.640 -0.002 0.000 0.262 225 D C 0.519 176.506 176.300 -0.521 0.000 1.113 225 D CA -0.486 53.258 54.000 -0.427 0.000 1.114 225 D CB 0.307 40.965 40.800 -0.238 0.000 1.363 225 D HN 0.365 nan 8.370 nan 0.000 0.617 226 E N -0.751 119.276 120.200 -0.288 0.000 2.153 226 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 226 E C 1.742 178.120 176.600 -0.370 0.000 0.988 226 E CA 1.305 57.507 56.400 -0.329 0.000 0.811 226 E CB -0.138 29.571 29.700 0.015 0.000 0.746 226 E HN 0.568 nan 8.360 nan 0.000 0.466 227 Q N 0.551 120.204 119.800 -0.245 0.000 2.172 227 Q HA -0.182 4.157 4.340 -0.002 0.000 0.200 227 Q C 0.971 176.824 176.000 -0.245 0.000 0.964 227 Q CA 1.321 57.017 55.803 -0.177 0.000 0.855 227 Q CB 0.151 28.826 28.738 -0.105 0.000 0.918 227 Q HN 0.229 nan 8.270 nan 0.000 0.444 228 D N -0.008 120.150 120.400 -0.403 0.000 2.117 228 D HA -0.134 4.505 4.640 -0.002 0.000 0.198 228 D C 1.591 177.641 176.300 -0.416 0.000 0.982 228 D CA 0.707 54.442 54.000 -0.441 0.000 0.828 228 D CB -0.276 40.062 40.800 -0.771 0.000 0.967 228 D HN 0.224 nan 8.370 nan 0.000 0.464 229 F N 1.933 121.367 119.950 -0.860 0.000 2.134 229 F HA -0.133 4.393 4.527 -0.001 0.000 0.299 229 F C 2.367 177.871 175.800 -0.493 0.000 1.097 229 F CA 1.092 58.736 58.000 -0.593 0.000 1.264 229 F CB -0.383 38.047 39.000 -0.950 0.000 1.001 229 F HN -0.160 nan 8.300 nan 0.000 0.479 230 E N -0.074 119.936 120.200 -0.317 0.000 2.085 230 E HA -0.101 4.248 4.350 -0.002 0.000 0.194 230 E C 2.475 179.008 176.600 -0.112 0.000 0.994 230 E CA 1.526 57.858 56.400 -0.113 0.000 0.801 230 E CB -1.023 28.666 29.700 -0.019 0.000 0.743 230 E HN 0.375 nan 8.360 nan 0.000 0.453 231 G N 0.229 108.964 108.800 -0.109 0.000 2.446 231 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.217 231 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.217 231 G C 1.712 176.506 174.900 -0.178 0.000 1.168 231 G CA 1.198 46.253 45.100 -0.075 0.000 0.771 231 G HN 0.451 nan 8.290 nan 0.000 0.551 232 A N 0.367 122.989 122.820 -0.330 0.000 1.972 232 A HA 0.136 4.455 4.320 -0.002 0.000 0.219 232 A C 2.422 179.795 177.584 -0.351 0.000 1.169 232 A CA 1.173 52.714 52.037 -0.826 0.000 0.635 232 A CB -0.316 18.285 19.000 -0.666 0.000 0.810 232 A HN 0.369 nan 8.150 nan 0.000 0.446 233 L N -0.436 120.707 121.223 -0.134 0.000 2.109 233 L HA -0.147 4.192 4.340 -0.002 0.000 0.207 233 L C 2.028 178.817 176.870 -0.134 0.000 1.086 233 L CA 0.983 55.781 54.840 -0.071 0.000 0.760 233 L CB -0.548 41.468 42.059 -0.072 0.000 0.910 233 L HN 0.324 nan 8.230 nan 0.000 0.437 234 N N 0.322 118.872 118.700 -0.249 0.000 2.331 234 N HA -0.079 4.660 4.740 -0.002 0.000 0.180 234 N C 1.840 177.344 175.510 -0.011 0.000 1.019 234 N CA 1.253 54.196 53.050 -0.178 0.000 0.881 234 N CB -0.166 38.244 38.487 -0.127 0.000 0.972 234 N HN 0.268 nan 8.380 nan 0.000 0.435 235 A N 0.078 122.898 122.820 0.001 0.000 1.968 235 A HA -0.061 4.258 4.320 -0.002 0.000 0.217 235 A C 2.017 179.662 177.584 0.101 0.000 1.169 235 A CA 0.618 52.704 52.037 0.083 0.000 0.638 235 A CB -0.710 18.389 19.000 0.164 0.000 0.812 235 A HN 0.281 nan 8.150 nan 0.000 0.446 236 F N 0.988 120.914 119.950 -0.039 0.000 2.128 236 F HA 0.041 4.566 4.527 -0.002 0.000 0.295 236 F C 2.475 178.299 175.800 0.040 0.000 1.100 236 F CA 1.173 59.176 58.000 0.005 0.000 1.260 236 F CB -0.448 38.551 39.000 -0.001 0.000 1.009 236 F HN 0.226 nan 8.300 nan 0.000 0.476 237 A N 0.252 123.134 122.820 0.103 0.000 1.978 237 A HA -0.213 4.105 4.320 -0.002 0.000 0.220 237 A C 1.353 178.911 177.584 -0.042 0.000 1.170 237 A CA 1.795 53.872 52.037 0.068 0.000 0.636 237 A CB -0.857 18.322 19.000 0.298 0.000 0.810 237 A HN 0.535 nan 8.150 nan 0.000 0.448 238 N N 0.061 118.746 118.700 -0.025 0.000 2.455 238 N HA 0.042 4.781 4.740 -0.002 0.000 0.258 238 N C 0.743 176.214 175.510 -0.066 0.000 1.158 238 N CA 0.184 53.219 53.050 -0.025 0.000 0.893 238 N CB 0.095 38.593 38.487 0.019 0.000 1.173 238 N HN 0.737 nan 8.380 nan 0.000 0.503 239 R N 0.377 120.769 120.500 -0.180 0.000 2.328 239 R HA 0.002 4.341 4.340 -0.002 0.000 0.206 239 R C 0.421 176.645 176.300 -0.126 0.000 0.990 239 R CA -0.090 55.891 56.100 -0.198 0.000 1.085 239 R CB -0.348 29.680 30.300 -0.453 0.000 0.998 239 R HN 0.371 nan 8.270 nan 0.000 0.484 240 E N 0.000 120.147 120.200 -0.088 0.000 2.725 240 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 240 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 240 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 240 E HN 0.000 nan 8.360 nan 0.000 0.440