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 2wlj_1_B DATA FIRST_RESID 23 DATA SEQUENCE ITRLXXXXXX XXDDHYHDLL TVSWPVFITL ITGLYLVTNA LFALAYLACG DATA SEQUENCE DVIENARPGS FTDAFFFSVQ TMATIGYGKL IPIGPLANTL VTLEALCGML DATA SEQUENCE GLAVAASLIY ARFTRPTAGV LFSSRMVISD FEGKPTLMMR LANLRIEQII DATA SEQUENCE EADVHLVLVR SEISQEGMVF RRFHDLTLTR SRSPIFSLSW TVMHPIDHHS DATA SEQUENCE PIYGETDETL RNSHSEFLVL FTGHHEAFAQ NVHARHAYSC DEIIWGGHFV DATA SEQUENCE DVFTTLPDGR RALDLGKFHE IAQHHHH 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 23 I HA 0.000 nan 4.170 nan 0.000 0.288 23 I C 0.000 176.114 176.117 -0.005 0.000 1.063 23 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 23 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 24 T N 1.331 115.883 114.554 -0.004 0.000 2.918 24 T HA 0.544 4.894 4.350 0.000 0.000 0.302 24 T C 0.104 174.802 174.700 -0.004 0.000 1.045 24 T CA -0.448 61.650 62.100 -0.004 0.000 1.114 24 T CB 0.884 69.750 68.868 -0.004 0.000 0.965 24 T HN 0.777 nan 8.240 nan 0.000 0.540 25 R N 1.232 121.730 120.500 -0.003 0.000 2.810 25 R HA 0.730 5.070 4.340 0.000 0.000 0.245 25 R C -0.055 176.242 176.300 -0.005 0.000 1.168 25 R CA -1.052 55.046 56.100 -0.004 0.000 1.096 25 R CB 0.914 31.212 30.300 -0.004 0.000 1.259 25 R HN 0.529 nan 8.270 nan 0.000 0.518 36 D N -0.412 120.025 120.400 0.062 0.000 3.958 36 D HA -0.378 4.262 4.640 0.000 0.000 0.210 36 D C 1.128 177.493 176.300 0.109 0.000 1.329 36 D CA 1.913 55.959 54.000 0.077 0.000 2.355 36 D CB -2.504 38.335 40.800 0.064 0.000 1.233 36 D HN 0.993 nan 8.370 nan 0.000 0.407 37 H N 0.282 119.346 119.070 -0.011 0.000 2.573 37 H HA 0.323 4.879 4.556 0.000 0.000 0.279 37 H C 0.914 176.224 175.328 -0.030 0.000 1.066 37 H CA 1.132 57.143 56.048 -0.063 0.000 1.179 37 H CB -1.214 28.502 29.762 -0.077 0.000 1.303 37 H HN 1.045 nan 8.280 nan 0.000 0.626 38 Y N 0.600 120.912 120.300 0.019 0.000 2.616 38 Y HA 0.183 4.733 4.550 0.000 0.000 0.350 38 Y C -0.320 175.632 175.900 0.086 0.000 1.119 38 Y CA -0.749 57.360 58.100 0.014 0.000 1.467 38 Y CB -0.743 37.738 38.460 0.035 0.000 1.287 38 Y HN 0.431 nan 8.280 nan 0.000 0.504 39 H N 2.210 121.191 119.070 -0.148 0.000 2.820 39 H HA 0.147 4.703 4.556 0.000 0.000 0.291 39 H C 0.878 176.153 175.328 -0.089 0.000 1.412 39 H CA -0.492 55.484 56.048 -0.121 0.000 1.176 39 H CB -0.313 29.346 29.762 -0.171 0.000 1.467 39 H HN 0.828 nan 8.280 nan 0.000 0.517 40 D N 0.033 120.444 120.400 0.018 0.000 2.263 40 D HA -0.127 4.513 4.640 0.000 0.000 0.208 40 D C 2.082 178.352 176.300 -0.050 0.000 0.971 40 D CA 0.404 54.393 54.000 -0.019 0.000 0.867 40 D CB 0.237 41.034 40.800 -0.004 0.000 0.929 40 D HN 0.464 nan 8.370 nan 0.000 0.492 41 L N -0.051 121.135 121.223 -0.061 0.000 2.129 41 L HA -0.199 4.141 4.340 0.000 0.000 0.212 41 L C 2.243 179.006 176.870 -0.178 0.000 1.087 41 L CA 0.802 55.618 54.840 -0.040 0.000 0.757 41 L CB -0.240 41.765 42.059 -0.091 0.000 0.896 41 L HN 0.079 nan 8.230 nan 0.000 0.434 42 L N -1.345 119.724 121.223 -0.257 0.000 2.341 42 L HA -0.073 4.267 4.340 0.000 0.000 0.214 42 L C 2.376 179.072 176.870 -0.291 0.000 1.115 42 L CA 1.331 55.985 54.840 -0.310 0.000 0.820 42 L CB -0.447 41.475 42.059 -0.227 0.000 0.944 42 L HN 0.367 nan 8.230 nan 0.000 0.452 43 T N -3.834 110.596 114.554 -0.206 0.000 3.018 43 T HA 0.167 4.517 4.350 0.000 0.000 0.246 43 T C 0.808 175.409 174.700 -0.166 0.000 1.026 43 T CA 0.259 62.258 62.100 -0.169 0.000 1.081 43 T CB -0.643 68.164 68.868 -0.101 0.000 0.970 43 T HN 0.019 nan 8.240 nan 0.000 0.475 44 V N 2.810 122.639 119.914 -0.141 0.000 3.332 44 V HA 0.418 4.538 4.120 0.000 0.000 0.305 44 V C 0.682 176.684 176.094 -0.154 0.000 1.114 44 V CA -0.986 61.256 62.300 -0.096 0.000 1.194 44 V CB -0.153 31.652 31.823 -0.030 0.000 1.027 44 V HN 0.616 nan 8.190 nan 0.000 0.492 45 S N 1.311 116.971 115.700 -0.067 0.000 2.593 45 S HA 0.156 4.626 4.470 0.000 0.000 0.269 45 S C 0.435 175.035 174.600 -0.001 0.000 1.334 45 S CA 0.010 58.188 58.200 -0.036 0.000 1.015 45 S CB 0.153 63.385 63.200 0.052 0.000 0.912 45 S HN 0.846 nan 8.310 nan 0.000 0.541 46 W N 1.481 122.826 121.300 0.076 0.000 2.315 46 W HA 0.009 4.669 4.660 -0.000 0.000 0.323 46 W C -0.869 175.756 176.519 0.176 0.000 1.233 46 W CA 1.821 59.246 57.345 0.133 0.000 1.267 46 W CB -1.962 27.556 29.460 0.098 0.000 1.160 46 W HN 0.595 nan 8.180 nan 0.000 0.474 47 P HA -0.244 nan 4.420 nan 0.000 0.217 47 P C 1.672 179.073 177.300 0.167 0.000 1.158 47 P CA 2.217 65.445 63.100 0.213 0.000 0.887 47 P CB -0.347 31.443 31.700 0.150 0.000 0.792 48 V N -1.387 118.612 119.914 0.142 0.000 2.358 48 V HA -0.232 3.888 4.120 0.000 0.000 0.246 48 V C 2.206 178.363 176.094 0.104 0.000 1.047 48 V CA 1.712 64.069 62.300 0.095 0.000 1.035 48 V CB -1.255 30.607 31.823 0.064 0.000 0.658 48 V HN 0.008 nan 8.190 nan 0.000 0.452 49 F N 0.735 120.675 119.950 -0.015 0.000 2.102 49 F HA -0.196 4.331 4.527 0.000 0.000 0.298 49 F C 2.102 177.923 175.800 0.036 0.000 1.105 49 F CA 1.830 59.802 58.000 -0.046 0.000 1.239 49 F CB -0.268 38.626 39.000 -0.177 0.000 0.991 49 F HN 0.072 nan 8.300 nan 0.000 0.474 50 I N -0.392 120.247 120.570 0.114 0.000 2.361 50 I HA -0.302 3.868 4.170 0.000 0.000 0.251 50 I C 2.172 178.257 176.117 -0.053 0.000 1.133 50 I CA 1.625 62.933 61.300 0.014 0.000 1.413 50 I CB -0.854 37.250 38.000 0.173 0.000 1.073 50 I HN 0.173 nan 8.210 nan 0.000 0.424 51 T N 1.256 115.807 114.554 -0.006 0.000 2.777 51 T HA -0.090 4.260 4.350 0.000 0.000 0.266 51 T C 1.947 176.624 174.700 -0.037 0.000 1.040 51 T CA 1.203 63.304 62.100 0.001 0.000 1.141 51 T CB -0.254 68.631 68.868 0.028 0.000 0.868 51 T HN 0.232 nan 8.240 nan 0.000 0.444 52 L N 0.493 121.661 121.223 -0.091 0.000 2.046 52 L HA -0.069 4.271 4.340 0.000 0.000 0.208 52 L C 2.457 179.239 176.870 -0.146 0.000 1.077 52 L CA 0.779 55.555 54.840 -0.107 0.000 0.747 52 L CB -0.575 41.411 42.059 -0.122 0.000 0.896 52 L HN 0.213 nan 8.230 nan 0.000 0.432 53 I N -0.208 120.186 120.570 -0.294 0.000 2.127 53 I HA -0.271 3.899 4.170 0.000 0.000 0.241 53 I C 2.575 178.652 176.117 -0.067 0.000 1.075 53 I CA 1.782 62.930 61.300 -0.255 0.000 1.334 53 I CB -1.615 36.135 38.000 -0.417 0.000 1.040 53 I HN 0.265 nan 8.210 nan 0.000 0.405 54 T N 0.856 115.384 114.554 -0.044 0.000 2.684 54 T HA -0.125 4.225 4.350 0.000 0.000 0.267 54 T C 1.931 176.731 174.700 0.166 0.000 1.036 54 T CA 1.621 63.767 62.100 0.077 0.000 1.148 54 T CB -0.767 68.139 68.868 0.063 0.000 0.863 54 T HN 0.549 nan 8.240 nan 0.000 0.436 55 G N 1.380 110.233 108.800 0.089 0.000 2.418 55 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 55 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 55 G C 1.505 176.468 174.900 0.106 0.000 1.158 55 G CA 0.784 45.940 45.100 0.094 0.000 0.771 55 G HN 0.462 nan 8.290 nan 0.000 0.545 56 L N -0.509 120.764 121.223 0.083 0.000 2.275 56 L HA 0.066 4.406 4.340 0.000 0.000 0.215 56 L C 2.362 179.319 176.870 0.145 0.000 1.119 56 L CA 1.489 56.380 54.840 0.085 0.000 0.790 56 L CB -0.531 41.555 42.059 0.046 0.000 0.919 56 L HN 0.374 nan 8.230 nan 0.000 0.443 57 Y N -0.944 119.377 120.300 0.034 0.000 2.314 57 Y HA -0.034 4.516 4.550 0.000 0.000 0.294 57 Y C 2.007 177.967 175.900 0.100 0.000 1.119 57 Y CA 1.403 59.531 58.100 0.047 0.000 1.179 57 Y CB -0.094 38.379 38.460 0.022 0.000 1.025 57 Y HN 0.129 nan 8.280 nan 0.000 0.541 58 L N -0.764 120.515 121.223 0.093 0.000 1.994 58 L HA -0.219 4.121 4.340 0.000 0.000 0.208 58 L C 2.370 179.336 176.870 0.161 0.000 1.071 58 L CA 1.443 56.362 54.840 0.132 0.000 0.745 58 L CB -1.047 41.146 42.059 0.224 0.000 0.892 58 L HN 0.119 nan 8.230 nan 0.000 0.431 59 V N -0.213 119.778 119.914 0.129 0.000 2.332 59 V HA -0.298 3.822 4.120 0.000 0.000 0.248 59 V C 2.574 178.735 176.094 0.111 0.000 1.055 59 V CA 2.417 64.789 62.300 0.120 0.000 1.038 59 V CB -0.826 31.045 31.823 0.081 0.000 0.651 59 V HN 0.514 nan 8.190 nan 0.000 0.450 60 T N -0.250 114.354 114.554 0.083 0.000 2.867 60 T HA -0.131 4.219 4.350 0.000 0.000 0.268 60 T C 1.823 176.619 174.700 0.161 0.000 1.057 60 T CA 1.269 63.436 62.100 0.111 0.000 1.136 60 T CB -0.318 68.626 68.868 0.126 0.000 0.874 60 T HN 0.443 nan 8.240 nan 0.000 0.466 61 N N 1.202 119.906 118.700 0.006 0.000 2.216 61 N HA 0.032 4.772 4.740 0.000 0.000 0.183 61 N C 2.249 177.836 175.510 0.128 0.000 1.017 61 N CA 1.121 54.111 53.050 -0.101 0.000 0.861 61 N CB -0.336 37.764 38.487 -0.645 0.000 0.986 61 N HN 0.388 nan 8.380 nan 0.000 0.428 62 A N 1.782 124.803 122.820 0.336 0.000 1.892 62 A HA -0.123 4.197 4.320 0.000 0.000 0.218 62 A C 2.397 180.168 177.584 0.312 0.000 1.188 62 A CA 1.093 53.422 52.037 0.487 0.000 0.631 62 A CB -0.822 18.429 19.000 0.418 0.000 0.822 62 A HN 0.203 nan 8.150 nan 0.000 0.447 63 L N -2.359 118.958 121.223 0.157 0.000 2.017 63 L HA -0.160 4.180 4.340 0.000 0.000 0.208 63 L C 2.543 179.366 176.870 -0.078 0.000 1.073 63 L CA 1.431 56.276 54.840 0.008 0.000 0.745 63 L CB -0.577 41.416 42.059 -0.110 0.000 0.894 63 L HN 0.403 nan 8.230 nan 0.000 0.432 64 F N -0.023 119.909 119.950 -0.029 0.000 2.171 64 F HA -0.233 4.294 4.527 0.000 0.000 0.300 64 F C 2.601 178.382 175.800 -0.031 0.000 1.090 64 F CA 1.210 59.143 58.000 -0.113 0.000 1.293 64 F CB -0.505 38.436 39.000 -0.098 0.000 1.013 64 F HN 0.030 nan 8.300 nan 0.000 0.486 65 A N 0.238 123.203 122.820 0.242 0.000 1.902 65 A HA -0.156 4.164 4.320 0.000 0.000 0.217 65 A C 2.230 179.941 177.584 0.211 0.000 1.181 65 A CA 1.451 53.612 52.037 0.207 0.000 0.623 65 A CB -1.035 17.870 19.000 -0.158 0.000 0.818 65 A HN 0.383 nan 8.150 nan 0.000 0.443 66 L N -0.880 120.469 121.223 0.210 0.000 2.017 66 L HA -0.225 4.115 4.340 0.000 0.000 0.208 66 L C 3.169 180.083 176.870 0.075 0.000 1.073 66 L CA 1.177 56.123 54.840 0.177 0.000 0.745 66 L CB -0.837 41.306 42.059 0.140 0.000 0.894 66 L HN 0.463 nan 8.230 nan 0.000 0.432 67 A N -0.172 122.626 122.820 -0.037 0.000 1.873 67 A HA -0.283 4.037 4.320 0.000 0.000 0.218 67 A C 2.056 179.603 177.584 -0.061 0.000 1.193 67 A CA 1.941 53.898 52.037 -0.134 0.000 0.629 67 A CB -1.127 17.681 19.000 -0.320 0.000 0.826 67 A HN 0.366 nan 8.150 nan 0.000 0.447 68 Y N 0.097 120.465 120.300 0.114 0.000 2.151 68 Y HA -0.205 4.345 4.550 0.000 0.000 0.284 68 Y C 2.282 178.217 175.900 0.058 0.000 1.166 68 Y CA 1.422 59.582 58.100 0.101 0.000 1.163 68 Y CB -0.699 37.842 38.460 0.135 0.000 0.974 68 Y HN 0.199 nan 8.280 nan 0.000 0.511 69 L N -1.089 120.260 121.223 0.209 0.000 2.093 69 L HA -0.215 4.125 4.340 0.000 0.000 0.208 69 L C 2.691 179.617 176.870 0.092 0.000 1.085 69 L CA 0.979 55.901 54.840 0.137 0.000 0.755 69 L CB -1.007 41.139 42.059 0.145 0.000 0.904 69 L HN 0.239 nan 8.230 nan 0.000 0.435 70 A N -0.230 122.634 122.820 0.073 0.000 1.958 70 A HA -0.281 4.039 4.320 0.000 0.000 0.221 70 A C 2.188 179.798 177.584 0.044 0.000 1.178 70 A CA 2.199 54.261 52.037 0.041 0.000 0.642 70 A CB -1.164 17.844 19.000 0.013 0.000 0.816 70 A HN 0.634 nan 8.150 nan 0.000 0.453 71 C N -1.703 117.635 119.300 0.064 0.000 2.576 71 C HA 0.522 4.982 4.460 0.000 0.000 0.267 71 C C 1.761 176.783 174.990 0.054 0.000 1.364 71 C CA -0.182 58.872 59.018 0.061 0.000 1.723 71 C CB -1.588 26.206 27.740 0.090 0.000 1.778 71 C HN 1.196 nan 8.230 nan 0.000 0.572 72 G N 1.408 110.240 108.800 0.053 0.000 2.594 72 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 72 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 72 G C -1.328 173.590 174.900 0.029 0.000 1.163 72 G CA 0.025 45.146 45.100 0.036 0.000 1.074 72 G HN 0.316 nan 8.290 nan 0.000 0.589 73 D N 1.665 122.070 120.400 0.008 0.000 2.772 73 D HA 0.433 5.073 4.640 0.000 0.000 0.273 73 D C 1.412 177.687 176.300 -0.041 0.000 1.233 73 D CA 0.412 54.400 54.000 -0.019 0.000 0.984 73 D CB 0.897 41.683 40.800 -0.023 0.000 1.000 73 D HN 0.883 nan 8.370 nan 0.000 0.514 74 V N -1.662 118.231 119.914 -0.034 0.000 3.646 74 V HA 0.262 4.382 4.120 0.000 0.000 0.277 74 V C 0.572 176.551 176.094 -0.192 0.000 1.274 74 V CA -0.019 62.248 62.300 -0.054 0.000 1.164 74 V CB -1.021 30.822 31.823 0.033 0.000 0.926 74 V HN 0.175 nan 8.190 nan 0.000 0.442 75 I N 1.096 121.498 120.570 -0.279 0.000 2.355 75 I HA 0.368 4.538 4.170 0.000 0.000 0.288 75 I C 0.392 176.325 176.117 -0.307 0.000 0.999 75 I CA -0.390 60.611 61.300 -0.498 0.000 1.163 75 I CB 1.212 38.766 38.000 -0.743 0.000 1.316 75 I HN 0.150 nan 8.210 nan 0.000 0.454 76 E N 6.099 126.144 120.200 -0.259 0.000 2.442 76 E HA -0.012 4.338 4.350 0.000 0.000 0.262 76 E C 0.130 176.651 176.600 -0.131 0.000 1.004 76 E CA 0.300 56.610 56.400 -0.149 0.000 0.928 76 E CB 0.251 29.888 29.700 -0.104 0.000 0.937 76 E HN 0.565 nan 8.360 nan 0.000 0.446 77 N N -0.592 118.061 118.700 -0.078 0.000 2.782 77 N HA -0.201 4.539 4.740 0.000 0.000 0.251 77 N C -1.064 174.421 175.510 -0.042 0.000 1.101 77 N CA 1.113 54.135 53.050 -0.048 0.000 0.764 77 N CB -1.048 37.421 38.487 -0.030 0.000 1.122 77 N HN 0.508 nan 8.380 nan 0.000 0.561 78 A N 0.747 123.527 122.820 -0.066 0.000 2.273 78 A HA 0.545 4.865 4.320 0.000 0.000 0.315 78 A C 0.500 178.070 177.584 -0.024 0.000 1.256 78 A CA -0.525 51.484 52.037 -0.045 0.000 0.851 78 A CB 0.742 19.689 19.000 -0.090 0.000 1.172 78 A HN 0.224 nan 8.150 nan 0.000 0.508 79 R N 2.412 122.912 120.500 0.000 0.000 2.474 79 R HA -0.003 4.337 4.340 0.000 0.000 0.290 79 R C -2.367 173.936 176.300 0.005 0.000 0.918 79 R CA -0.316 55.788 56.100 0.007 0.000 1.130 79 R CB -0.364 29.949 30.300 0.021 0.000 0.881 79 R HN 0.450 nan 8.270 nan 0.000 0.416 80 P HA -0.039 nan 4.420 nan 0.000 0.265 80 P C 0.670 177.982 177.300 0.021 0.000 1.193 80 P CA 0.771 63.874 63.100 0.005 0.000 0.765 80 P CB 0.751 32.453 31.700 0.004 0.000 0.823 81 G N 1.694 110.512 108.800 0.030 0.000 2.189 81 G HA2 -0.283 3.677 3.960 0.000 0.000 0.267 81 G HA3 -0.283 3.677 3.960 0.000 0.000 0.267 81 G C 0.482 175.424 174.900 0.071 0.000 0.975 81 G CA 0.374 45.504 45.100 0.049 0.000 0.644 81 G HN 0.781 nan 8.290 nan 0.000 0.537 82 S N -0.415 115.321 115.700 0.060 0.000 2.481 82 S HA 0.502 4.972 4.470 0.000 0.000 0.276 82 S C 1.137 175.797 174.600 0.100 0.000 1.247 82 S CA 0.259 58.503 58.200 0.075 0.000 1.053 82 S CB 0.323 63.550 63.200 0.046 0.000 0.925 82 S HN 0.699 nan 8.310 nan 0.000 0.491 83 F N 4.829 124.774 119.950 -0.008 0.000 2.146 83 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 83 F C 2.298 178.074 175.800 -0.040 0.000 1.096 83 F CA 2.035 60.031 58.000 -0.008 0.000 1.275 83 F CB -0.860 38.115 39.000 -0.041 0.000 1.008 83 F HN 0.647 nan 8.300 nan 0.000 0.480 84 T N 0.480 114.994 114.554 -0.067 0.000 2.607 84 T HA -0.241 4.109 4.350 0.000 0.000 0.267 84 T C 1.384 175.901 174.700 -0.306 0.000 1.049 84 T CA 2.102 64.027 62.100 -0.293 0.000 1.162 84 T CB -0.477 68.324 68.868 -0.113 0.000 0.863 84 T HN 0.260 nan 8.240 nan 0.000 0.424 85 D N 0.978 121.336 120.400 -0.071 0.000 2.178 85 D HA 0.047 4.687 4.640 0.000 0.000 0.202 85 D C 2.193 178.516 176.300 0.038 0.000 0.974 85 D CA 1.033 55.060 54.000 0.046 0.000 0.841 85 D CB -0.468 40.361 40.800 0.049 0.000 0.953 85 D HN 0.430 nan 8.370 nan 0.000 0.478 86 A N -0.082 122.712 122.820 -0.043 0.000 1.968 86 A HA -0.082 4.238 4.320 0.000 0.000 0.217 86 A C 1.994 179.586 177.584 0.012 0.000 1.169 86 A CA 0.617 52.661 52.037 0.011 0.000 0.638 86 A CB -0.777 18.229 19.000 0.011 0.000 0.812 86 A HN 0.242 nan 8.150 nan 0.000 0.446 87 F N -0.198 119.497 119.950 -0.424 0.000 2.060 87 F HA -0.092 4.435 4.527 0.000 0.000 0.295 87 F C 1.845 177.553 175.800 -0.154 0.000 1.120 87 F CA 1.649 59.372 58.000 -0.461 0.000 1.205 87 F CB -0.334 38.158 39.000 -0.846 0.000 0.986 87 F HN 0.206 nan 8.300 nan 0.000 0.470 88 F N -0.283 119.744 119.950 0.128 0.000 2.216 88 F HA -0.143 4.384 4.527 0.000 0.000 0.300 88 F C 2.239 178.028 175.800 -0.018 0.000 1.085 88 F CA 0.748 58.775 58.000 0.045 0.000 1.326 88 F CB -1.761 37.337 39.000 0.165 0.000 1.027 88 F HN 0.108 nan 8.300 nan 0.000 0.497 89 F N 0.417 120.397 119.950 0.050 0.000 2.102 89 F HA -0.209 4.318 4.527 0.000 0.000 0.298 89 F C 2.707 178.430 175.800 -0.127 0.000 1.105 89 F CA 1.592 59.553 58.000 -0.065 0.000 1.239 89 F CB -0.960 37.934 39.000 -0.176 0.000 0.991 89 F HN -0.039 nan 8.300 nan 0.000 0.474 90 S N -0.155 115.392 115.700 -0.254 0.000 2.351 90 S HA -0.193 4.277 4.470 0.000 0.000 0.220 90 S C 2.222 176.565 174.600 -0.429 0.000 1.035 90 S CA 1.895 59.907 58.200 -0.313 0.000 1.031 90 S CB -0.973 62.149 63.200 -0.130 0.000 0.928 90 S HN 0.225 nan 8.310 nan 0.000 0.433 91 V N 1.995 121.657 119.914 -0.421 0.000 2.277 91 V HA -0.284 3.836 4.120 0.000 0.000 0.253 91 V C 2.609 178.558 176.094 -0.241 0.000 1.067 91 V CA 2.520 64.622 62.300 -0.330 0.000 1.047 91 V CB -0.900 30.795 31.823 -0.213 0.000 0.649 91 V HN 0.632 nan 8.190 nan 0.000 0.447 92 Q N -1.278 118.374 119.800 -0.248 0.000 2.369 92 Q HA -0.104 4.236 4.340 0.000 0.000 0.206 92 Q C 2.162 177.955 176.000 -0.346 0.000 0.963 92 Q CA 1.557 57.203 55.803 -0.262 0.000 0.894 92 Q CB -0.142 28.487 28.738 -0.182 0.000 0.965 92 Q HN 0.662 nan 8.270 nan 0.000 0.475 93 T N 0.639 114.907 114.554 -0.477 0.000 2.852 93 T HA -0.020 4.330 4.350 0.000 0.000 0.256 93 T C 1.699 176.201 174.700 -0.331 0.000 1.038 93 T CA 0.568 62.385 62.100 -0.473 0.000 1.141 93 T CB -0.026 68.432 68.868 -0.683 0.000 0.869 93 T HN 0.221 nan 8.240 nan 0.000 0.439 94 M N 1.139 120.539 119.600 -0.332 0.000 2.156 94 M HA 0.055 4.535 4.480 0.000 0.000 0.264 94 M C 2.323 178.535 176.300 -0.146 0.000 1.067 94 M CA 1.395 56.542 55.300 -0.255 0.000 1.131 94 M CB -0.208 32.233 32.600 -0.264 0.000 1.368 94 M HN 0.275 nan 8.290 nan 0.000 0.416 95 A N -0.098 122.651 122.820 -0.118 0.000 2.168 95 A HA -0.061 4.259 4.320 0.000 0.000 0.215 95 A C 1.224 178.734 177.584 -0.123 0.000 1.152 95 A CA 1.630 53.620 52.037 -0.079 0.000 0.716 95 A CB -1.076 17.893 19.000 -0.051 0.000 0.794 95 A HN 0.839 nan 8.150 nan 0.000 0.465 96 T N -3.376 111.079 114.554 -0.165 0.000 4.358 96 T HA -0.194 4.156 4.350 0.000 0.000 0.326 96 T C 0.650 175.237 174.700 -0.189 0.000 0.793 96 T CA 1.291 63.293 62.100 -0.164 0.000 1.973 96 T CB -2.875 65.923 68.868 -0.117 0.000 1.915 96 T HN 0.506 nan 8.240 nan 0.000 0.920 97 I N 0.871 121.287 120.570 -0.257 0.000 2.406 97 I HA 0.256 4.426 4.170 0.000 0.000 0.249 97 I C 2.346 178.216 176.117 -0.413 0.000 1.122 97 I CA 0.641 61.716 61.300 -0.375 0.000 1.431 97 I CB -0.719 36.943 38.000 -0.564 0.000 1.087 97 I HN 0.827 nan 8.210 nan 0.000 0.424 98 G N 0.917 109.521 108.800 -0.327 0.000 2.393 98 G HA2 -0.304 3.656 3.960 0.000 0.000 0.299 98 G HA3 -0.304 3.656 3.960 0.000 0.000 0.299 98 G C 0.391 175.228 174.900 -0.106 0.000 0.990 98 G CA 0.433 45.426 45.100 -0.179 0.000 1.118 98 G HN 0.410 nan 8.290 nan 0.000 0.513 99 Y N -0.455 119.841 120.300 -0.008 0.000 2.069 99 Y HA 0.017 4.567 4.550 0.000 0.000 0.278 99 Y C 2.728 178.637 175.900 0.015 0.000 1.175 99 Y CA 1.778 59.879 58.100 0.002 0.000 1.134 99 Y CB 0.015 38.478 38.460 0.006 0.000 0.965 99 Y HN 1.117 nan 8.280 nan 0.000 0.498 100 G N -1.197 107.726 108.800 0.204 0.000 2.192 100 G HA2 -0.290 3.670 3.960 0.000 0.000 0.193 100 G HA3 -0.290 3.670 3.960 0.000 0.000 0.193 100 G C 0.935 175.897 174.900 0.103 0.000 0.999 100 G CA 0.414 45.589 45.100 0.126 0.000 0.659 100 G HN 0.346 nan 8.290 nan 0.000 0.503 101 K N 0.414 120.884 120.400 0.117 0.000 1.980 101 K HA 0.279 4.599 4.320 0.000 0.000 0.208 101 K C 1.211 177.846 176.600 0.058 0.000 1.043 101 K CA 0.737 57.064 56.287 0.067 0.000 0.938 101 K CB -0.256 32.275 32.500 0.051 0.000 0.724 101 K HN 0.361 nan 8.250 nan 0.000 0.438 102 L N 2.984 124.272 121.223 0.109 0.000 2.367 102 L HA 0.308 4.648 4.340 0.000 0.000 0.275 102 L C 0.090 177.018 176.870 0.096 0.000 1.129 102 L CA -0.541 54.333 54.840 0.056 0.000 0.839 102 L CB 0.505 42.675 42.059 0.186 0.000 1.133 102 L HN 0.372 nan 8.230 nan 0.000 0.453 103 I N 1.323 121.819 120.570 -0.123 0.000 3.102 103 I HA 0.686 4.856 4.170 0.000 0.000 0.310 103 I C -2.856 173.084 176.117 -0.295 0.000 1.246 103 I CA -2.396 58.884 61.300 -0.033 0.000 0.979 103 I CB 2.535 40.547 38.000 0.020 0.000 1.267 103 I HN 0.224 nan 8.210 nan 0.000 0.451 104 P HA 0.426 nan 4.420 nan 0.000 0.284 104 P C -0.064 177.200 177.300 -0.060 0.000 1.258 104 P CA -0.356 62.669 63.100 -0.125 0.000 0.824 104 P CB 2.159 33.920 31.700 0.103 0.000 1.038 105 I N -1.229 119.307 120.570 -0.057 0.000 3.873 105 I HA 0.326 4.496 4.170 0.000 0.000 0.284 105 I C 1.196 177.317 176.117 0.008 0.000 1.186 105 I CA -0.148 61.138 61.300 -0.024 0.000 1.362 105 I CB -0.823 37.153 38.000 -0.041 0.000 1.432 105 I HN 0.226 nan 8.210 nan 0.000 0.454 106 G N 2.680 111.492 108.800 0.020 0.000 2.720 106 G HA2 0.147 4.107 3.960 0.000 0.000 0.237 106 G HA3 0.147 4.107 3.960 0.000 0.000 0.237 106 G C -1.978 172.952 174.900 0.050 0.000 1.239 106 G CA -0.356 44.767 45.100 0.039 0.000 0.847 106 G HN 0.157 nan 8.290 nan 0.000 0.593 107 P HA 0.002 nan 4.420 nan 0.000 0.229 107 P C 1.946 179.286 177.300 0.066 0.000 1.160 107 P CA 0.421 63.550 63.100 0.050 0.000 0.777 107 P CB 0.185 31.907 31.700 0.036 0.000 0.814 108 L N -0.800 120.466 121.223 0.071 0.000 2.005 108 L HA -0.126 4.214 4.340 0.000 0.000 0.207 108 L C 2.489 179.448 176.870 0.149 0.000 1.072 108 L CA 1.715 56.608 54.840 0.088 0.000 0.744 108 L CB -1.440 40.665 42.059 0.076 0.000 0.895 108 L HN -0.034 nan 8.230 nan 0.000 0.433 109 A N 0.758 123.690 122.820 0.187 0.000 1.883 109 A HA -0.257 4.063 4.320 0.000 0.000 0.217 109 A C 1.954 179.720 177.584 0.303 0.000 1.186 109 A CA 2.398 54.628 52.037 0.322 0.000 0.624 109 A CB -0.869 18.242 19.000 0.186 0.000 0.822 109 A HN 0.464 nan 8.150 nan 0.000 0.444 110 N N -0.820 117.986 118.700 0.176 0.000 2.364 110 N HA -0.067 4.673 4.740 0.000 0.000 0.183 110 N C 1.523 177.109 175.510 0.126 0.000 1.022 110 N CA 1.590 54.724 53.050 0.140 0.000 0.883 110 N CB -0.337 38.203 38.487 0.088 0.000 0.965 110 N HN 0.500 nan 8.380 nan 0.000 0.438 111 T N 0.176 114.806 114.554 0.126 0.000 2.851 111 T HA 0.125 4.475 4.350 0.000 0.000 0.262 111 T C 1.820 176.592 174.700 0.121 0.000 1.043 111 T CA 0.465 62.624 62.100 0.099 0.000 1.140 111 T CB -0.061 68.852 68.868 0.075 0.000 0.872 111 T HN 0.094 nan 8.240 nan 0.000 0.446 112 L N 0.683 122.005 121.223 0.164 0.000 2.046 112 L HA -0.073 4.267 4.340 0.000 0.000 0.208 112 L C 2.622 179.613 176.870 0.201 0.000 1.077 112 L CA 0.810 55.759 54.840 0.182 0.000 0.747 112 L CB -0.645 41.435 42.059 0.036 0.000 0.896 112 L HN 0.113 nan 8.230 nan 0.000 0.432 113 V N -0.359 119.710 119.914 0.259 0.000 2.324 113 V HA -0.371 3.749 4.120 0.000 0.000 0.250 113 V C 2.569 178.676 176.094 0.022 0.000 1.060 113 V CA 2.518 64.895 62.300 0.129 0.000 1.042 113 V CB -0.701 31.208 31.823 0.143 0.000 0.650 113 V HN 0.505 nan 8.190 nan 0.000 0.450 114 T N -0.392 114.194 114.554 0.054 0.000 2.777 114 T HA -0.125 4.225 4.350 0.000 0.000 0.266 114 T C 1.864 176.577 174.700 0.021 0.000 1.040 114 T CA 1.503 63.619 62.100 0.028 0.000 1.141 114 T CB -0.238 68.654 68.868 0.040 0.000 0.868 114 T HN 0.330 nan 8.240 nan 0.000 0.444 115 L N 0.559 121.818 121.223 0.061 0.000 2.046 115 L HA -0.067 4.273 4.340 0.000 0.000 0.208 115 L C 2.660 179.551 176.870 0.036 0.000 1.077 115 L CA 1.554 56.453 54.840 0.099 0.000 0.747 115 L CB -0.220 41.959 42.059 0.200 0.000 0.896 115 L HN 0.315 nan 8.230 nan 0.000 0.432 116 E N -0.713 119.391 120.200 -0.160 0.000 2.274 116 E HA -0.170 4.180 4.350 0.000 0.000 0.194 116 E C 2.036 178.452 176.600 -0.306 0.000 0.996 116 E CA 0.753 56.804 56.400 -0.582 0.000 0.840 116 E CB 0.122 29.210 29.700 -1.020 0.000 0.772 116 E HN 0.584 nan 8.360 nan 0.000 0.491 117 A N 0.821 123.538 122.820 -0.171 0.000 1.872 117 A HA -0.136 4.184 4.320 0.000 0.000 0.214 117 A C 2.044 179.584 177.584 -0.073 0.000 1.187 117 A CA 0.768 52.734 52.037 -0.118 0.000 0.614 117 A CB -0.513 18.440 19.000 -0.079 0.000 0.826 117 A HN 0.313 nan 8.150 nan 0.000 0.442 118 L N 0.059 121.258 121.223 -0.040 0.000 2.012 118 L HA -0.197 4.143 4.340 0.000 0.000 0.210 118 L C 2.534 179.401 176.870 -0.004 0.000 1.073 118 L CA 2.115 56.949 54.840 -0.010 0.000 0.748 118 L CB -0.916 41.152 42.059 0.014 0.000 0.891 118 L HN 0.502 nan 8.230 nan 0.000 0.431 119 C N -0.459 118.841 119.300 -0.001 0.000 2.413 119 C HA -0.095 4.365 4.460 0.000 0.000 0.276 119 C C 2.787 177.778 174.990 0.002 0.000 1.236 119 C CA 0.665 59.699 59.018 0.027 0.000 1.735 119 C CB -1.979 25.808 27.740 0.079 0.000 2.031 119 C HN 0.751 nan 8.230 nan 0.000 0.474 120 G N 0.060 108.831 108.800 -0.048 0.000 2.442 120 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 120 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 120 G C 1.611 176.501 174.900 -0.017 0.000 1.141 120 G CA 1.043 46.123 45.100 -0.033 0.000 0.763 120 G HN 0.477 nan 8.290 nan 0.000 0.554 121 M N 0.302 119.888 119.600 -0.023 0.000 2.077 121 M HA 0.047 4.527 4.480 0.000 0.000 0.261 121 M C 2.578 178.879 176.300 0.001 0.000 1.070 121 M CA 1.342 56.634 55.300 -0.014 0.000 1.125 121 M CB -0.577 32.013 32.600 -0.016 0.000 1.339 121 M HN 0.247 nan 8.290 nan 0.000 0.409 122 L N -0.248 120.981 121.223 0.011 0.000 2.046 122 L HA -0.123 4.217 4.340 0.000 0.000 0.208 122 L C 2.710 179.597 176.870 0.028 0.000 1.077 122 L CA 1.363 56.217 54.840 0.022 0.000 0.747 122 L CB -1.686 40.392 42.059 0.031 0.000 0.896 122 L HN 0.441 nan 8.230 nan 0.000 0.432 123 G N 0.503 109.322 108.800 0.032 0.000 2.446 123 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 123 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 123 G C 1.580 176.495 174.900 0.025 0.000 1.168 123 G CA 0.983 46.107 45.100 0.039 0.000 0.771 123 G HN 0.226 nan 8.290 nan 0.000 0.551 124 L N 1.520 122.750 121.223 0.012 0.000 2.012 124 L HA 0.105 4.445 4.340 0.000 0.000 0.210 124 L C 3.051 179.927 176.870 0.010 0.000 1.073 124 L CA 2.307 57.148 54.840 0.001 0.000 0.748 124 L CB -0.970 41.082 42.059 -0.011 0.000 0.891 124 L HN 0.248 nan 8.230 nan 0.000 0.431 125 A N -1.181 121.646 122.820 0.012 0.000 1.902 125 A HA -0.155 4.165 4.320 0.000 0.000 0.217 125 A C 2.313 179.913 177.584 0.028 0.000 1.181 125 A CA 2.096 54.142 52.037 0.014 0.000 0.623 125 A CB -1.151 17.857 19.000 0.013 0.000 0.818 125 A HN 0.324 nan 8.150 nan 0.000 0.443 126 V N -0.266 119.669 119.914 0.036 0.000 2.307 126 V HA -0.221 3.899 4.120 0.000 0.000 0.245 126 V C 3.067 179.198 176.094 0.060 0.000 1.045 126 V CA 1.910 64.239 62.300 0.049 0.000 1.024 126 V CB -1.109 30.745 31.823 0.052 0.000 0.651 126 V HN 0.619 nan 8.190 nan 0.000 0.449 127 A N -0.307 122.546 122.820 0.055 0.000 1.978 127 A HA -0.140 4.180 4.320 0.000 0.000 0.220 127 A C 2.317 179.963 177.584 0.103 0.000 1.170 127 A CA 2.202 54.290 52.037 0.084 0.000 0.636 127 A CB -0.582 18.442 19.000 0.040 0.000 0.810 127 A HN 0.594 nan 8.150 nan 0.000 0.448 128 A N -1.286 121.568 122.820 0.058 0.000 1.935 128 A HA 0.098 4.418 4.320 0.000 0.000 0.214 128 A C 2.374 179.990 177.584 0.053 0.000 1.178 128 A CA 1.506 53.567 52.037 0.040 0.000 0.640 128 A CB -0.720 18.289 19.000 0.015 0.000 0.825 128 A HN 0.400 nan 8.150 nan 0.000 0.447 129 S N 0.169 115.904 115.700 0.058 0.000 2.368 129 S HA -0.190 4.280 4.470 0.000 0.000 0.226 129 S C 1.847 176.482 174.600 0.058 0.000 1.044 129 S CA 1.833 60.077 58.200 0.073 0.000 1.062 129 S CB -0.501 62.737 63.200 0.063 0.000 0.931 129 S HN 0.522 nan 8.310 nan 0.000 0.440 130 L N 0.489 121.740 121.223 0.046 0.000 2.093 130 L HA -0.070 4.270 4.340 0.000 0.000 0.208 130 L C 2.218 178.996 176.870 -0.153 0.000 1.085 130 L CA 0.986 55.810 54.840 -0.025 0.000 0.755 130 L CB -0.505 41.623 42.059 0.114 0.000 0.904 130 L HN 0.293 nan 8.230 nan 0.000 0.435 131 I N -1.336 119.192 120.570 -0.069 0.000 2.179 131 I HA -0.345 3.825 4.170 0.000 0.000 0.242 131 I C 2.561 178.455 176.117 -0.371 0.000 1.088 131 I CA 1.428 62.614 61.300 -0.189 0.000 1.357 131 I CB -0.336 37.605 38.000 -0.099 0.000 1.051 131 I HN 0.163 nan 8.210 nan 0.000 0.409 132 Y N 1.650 121.776 120.300 -0.291 0.000 2.165 132 Y HA -0.323 4.227 4.550 0.000 0.000 0.286 132 Y C 2.416 178.280 175.900 -0.061 0.000 1.155 132 Y CA 1.381 59.359 58.100 -0.204 0.000 1.164 132 Y CB -0.451 37.961 38.460 -0.080 0.000 0.978 132 Y HN 0.147 nan 8.280 nan 0.000 0.513 133 A N 0.487 123.220 122.820 -0.145 0.000 1.858 133 A HA -0.199 4.121 4.320 0.000 0.000 0.216 133 A C 2.311 179.775 177.584 -0.199 0.000 1.190 133 A CA 1.855 53.793 52.037 -0.165 0.000 0.617 133 A CB -0.749 18.198 19.000 -0.088 0.000 0.827 133 A HN 0.503 nan 8.150 nan 0.000 0.443 134 R N -1.671 118.699 120.500 -0.218 0.000 2.139 134 R HA -0.143 4.197 4.340 0.000 0.000 0.243 134 R C 1.599 177.956 176.300 0.096 0.000 1.145 134 R CA 1.489 57.466 56.100 -0.204 0.000 0.976 134 R CB -0.414 29.561 30.300 -0.541 0.000 0.866 134 R HN 0.510 nan 8.270 nan 0.000 0.449 135 F N -0.048 119.832 119.950 -0.116 0.000 2.451 135 F HA -0.066 4.461 4.527 0.000 0.000 0.299 135 F C 2.027 177.692 175.800 -0.225 0.000 1.101 135 F CA 1.243 59.181 58.000 -0.102 0.000 1.436 135 F CB -0.276 38.638 39.000 -0.144 0.000 1.074 135 F HN 0.047 nan 8.300 nan 0.000 0.553 136 T N -2.793 111.686 114.554 -0.126 0.000 3.200 136 T HA 0.190 4.540 4.350 0.000 0.000 0.284 136 T C 0.595 175.196 174.700 -0.165 0.000 1.009 136 T CA -0.639 61.351 62.100 -0.182 0.000 0.907 136 T CB -0.394 68.314 68.868 -0.267 0.000 1.120 136 T HN 0.307 nan 8.240 nan 0.000 0.534 137 R N 0.847 121.240 120.500 -0.178 0.000 3.194 137 R HA 0.525 4.865 4.340 0.000 0.000 0.306 137 R C -2.848 173.295 176.300 -0.262 0.000 1.347 137 R CA -1.325 54.669 56.100 -0.177 0.000 1.540 137 R CB -0.232 29.987 30.300 -0.135 0.000 1.352 137 R HN 0.158 nan 8.270 nan 0.000 0.621 138 P HA 0.136 nan 4.420 nan 0.000 0.277 138 P C -0.176 176.829 177.300 -0.491 0.000 1.240 138 P CA -0.251 62.376 63.100 -0.788 0.000 0.798 138 P CB 1.238 31.608 31.700 -2.216 0.000 0.979 139 T N -1.975 112.390 114.554 -0.316 0.000 2.860 139 T HA 0.371 4.721 4.350 0.000 0.000 0.299 139 T C 1.289 176.001 174.700 0.021 0.000 1.045 139 T CA -0.157 61.893 62.100 -0.084 0.000 1.071 139 T CB 0.638 69.497 68.868 -0.014 0.000 0.985 139 T HN 0.375 nan 8.240 nan 0.000 0.537 140 A N 1.030 123.936 122.820 0.144 0.000 2.066 140 A HA 0.419 4.739 4.320 0.000 0.000 0.218 140 A C 2.007 179.747 177.584 0.259 0.000 1.157 140 A CA 0.671 52.875 52.037 0.277 0.000 0.670 140 A CB -1.444 17.739 19.000 0.305 0.000 0.804 140 A HN 2.225 nan 8.150 nan 0.000 0.453 141 G N -0.878 108.010 108.800 0.145 0.000 2.371 141 G HA2 -0.108 3.852 3.960 0.000 0.000 0.299 141 G HA3 -0.108 3.852 3.960 0.000 0.000 0.299 141 G C -0.148 174.754 174.900 0.003 0.000 1.014 141 G CA 0.423 45.576 45.100 0.088 0.000 1.097 141 G HN 0.913 nan 8.290 nan 0.000 0.512 142 V N 1.004 120.869 119.914 -0.081 0.000 2.487 142 V HA 0.644 4.764 4.120 0.000 0.000 0.298 142 V C 0.129 175.998 176.094 -0.376 0.000 1.028 142 V CA -1.082 61.036 62.300 -0.303 0.000 0.860 142 V CB 1.802 33.280 31.823 -0.574 0.000 0.991 142 V HN 0.453 nan 8.190 nan 0.000 0.427 143 L N 5.572 126.536 121.223 -0.432 0.000 2.289 143 L HA 0.641 4.981 4.340 0.000 0.000 0.285 143 L C -0.872 175.764 176.870 -0.390 0.000 1.049 143 L CA 0.221 54.853 54.840 -0.346 0.000 0.804 143 L CB 0.883 42.625 42.059 -0.528 0.000 1.195 143 L HN 0.450 nan 8.230 nan 0.000 0.428 144 F N 2.698 122.660 119.950 0.021 0.000 2.421 144 F HA 0.438 4.965 4.527 0.000 0.000 0.337 144 F C 0.865 176.862 175.800 0.328 0.000 1.105 144 F CA -0.490 57.548 58.000 0.063 0.000 1.049 144 F CB 1.529 40.365 39.000 -0.272 0.000 1.139 144 F HN 0.604 nan 8.300 nan 0.000 0.479 145 S N 0.548 116.578 115.700 0.550 0.000 2.563 145 S HA 0.000 4.470 4.470 0.000 0.000 0.284 145 S C 1.124 176.048 174.600 0.539 0.000 1.331 145 S CA -0.179 58.306 58.200 0.475 0.000 1.047 145 S CB 0.998 64.149 63.200 -0.081 0.000 0.859 145 S HN 0.793 nan 8.310 nan 0.000 0.514 146 S N 1.886 117.930 115.700 0.573 0.000 2.555 146 S HA 0.130 4.600 4.470 0.000 0.000 0.230 146 S C 0.624 175.476 174.600 0.420 0.000 0.978 146 S CA -0.183 58.195 58.200 0.297 0.000 0.934 146 S CB -0.394 62.806 63.200 0.001 0.000 0.766 146 S HN 0.707 nan 8.310 nan 0.000 0.533 147 R N -0.452 120.288 120.500 0.400 0.000 2.781 147 R HA 0.586 4.926 4.340 0.000 0.000 0.269 147 R C -0.937 175.310 176.300 -0.088 0.000 1.025 147 R CA -0.581 55.630 56.100 0.184 0.000 0.914 147 R CB 1.346 31.697 30.300 0.084 0.000 1.236 147 R HN 0.291 nan 8.270 nan 0.000 0.465 148 M N 0.660 120.053 119.600 -0.345 0.000 2.762 148 M HA 0.626 5.106 4.480 0.000 0.000 0.306 148 M C 0.131 176.169 176.300 -0.438 0.000 1.223 148 M CA -1.232 53.810 55.300 -0.429 0.000 0.896 148 M CB 2.038 34.249 32.600 -0.649 0.000 1.684 148 M HN 0.412 nan 8.290 nan 0.000 0.491 149 V N -0.819 118.801 119.914 -0.490 0.000 3.001 149 V HA 0.742 4.862 4.120 0.000 0.000 0.314 149 V C -1.065 174.710 176.094 -0.532 0.000 1.099 149 V CA -0.796 61.176 62.300 -0.547 0.000 0.989 149 V CB 2.175 33.598 31.823 -0.667 0.000 1.040 149 V HN 0.822 nan 8.190 nan 0.000 0.434 150 I N 3.405 123.625 120.570 -0.584 0.000 2.418 150 I HA 0.786 4.956 4.170 0.000 0.000 0.287 150 I C -0.120 175.783 176.117 -0.357 0.000 1.008 150 I CA -0.071 60.910 61.300 -0.531 0.000 1.104 150 I CB 1.832 39.321 38.000 -0.852 0.000 1.264 150 I HN 1.104 nan 8.210 nan 0.000 0.438 151 S N 3.097 118.647 115.700 -0.250 0.000 2.611 151 S HA 0.401 4.871 4.470 0.000 0.000 0.268 151 S C -1.608 172.976 174.600 -0.027 0.000 1.156 151 S CA -1.107 56.985 58.200 -0.181 0.000 0.817 151 S CB 1.797 64.744 63.200 -0.422 0.000 1.122 151 S HN 0.403 nan 8.310 nan 0.000 0.466 152 D N 1.080 121.515 120.400 0.058 0.000 2.417 152 D HA 0.535 5.175 4.640 0.000 0.000 0.250 152 D C -0.947 175.479 176.300 0.209 0.000 1.166 152 D CA 0.663 54.727 54.000 0.106 0.000 0.881 152 D CB 0.243 41.095 40.800 0.087 0.000 1.164 152 D HN 0.452 nan 8.370 nan 0.000 0.467 153 F N 2.030 121.989 119.950 0.016 0.000 2.561 153 F HA 0.183 4.710 4.527 0.000 0.000 0.313 153 F C -0.124 175.687 175.800 0.019 0.000 1.126 153 F CA -0.803 57.214 58.000 0.028 0.000 0.918 153 F CB 1.251 40.269 39.000 0.029 0.000 1.199 153 F HN 0.123 nan 8.300 nan 0.000 0.444 154 E N 4.015 123.740 120.200 -0.792 0.000 2.328 154 E HA -0.240 4.110 4.350 0.000 0.000 0.233 154 E C 1.141 177.620 176.600 -0.202 0.000 1.219 154 E CA 1.397 57.479 56.400 -0.530 0.000 0.717 154 E CB -1.561 27.800 29.700 -0.565 0.000 1.210 154 E HN 1.367 nan 8.360 nan 0.000 0.381 155 G N -0.731 108.000 108.800 -0.115 0.000 2.184 155 G HA2 -0.367 3.593 3.960 0.000 0.000 0.264 155 G HA3 -0.367 3.593 3.960 0.000 0.000 0.264 155 G C 0.241 175.137 174.900 -0.007 0.000 0.975 155 G CA 0.960 46.033 45.100 -0.045 0.000 0.642 155 G HN 0.326 nan 8.290 nan 0.000 0.536 156 K N 0.785 121.190 120.400 0.010 0.000 2.259 156 K HA 0.507 4.827 4.320 0.000 0.000 0.252 156 K C -2.764 173.857 176.600 0.036 0.000 0.936 156 K CA -2.300 54.004 56.287 0.028 0.000 0.810 156 K CB 2.312 34.832 32.500 0.032 0.000 1.143 156 K HN -0.093 nan 8.250 nan 0.000 0.427 157 P HA -0.010 nan 4.420 nan 0.000 0.264 157 P C -0.957 176.320 177.300 -0.038 0.000 1.183 157 P CA 0.171 63.262 63.100 -0.014 0.000 0.763 157 P CB 0.495 32.180 31.700 -0.025 0.000 0.807 158 T N 3.177 117.692 114.554 -0.065 0.000 2.971 158 T HA 0.387 4.737 4.350 0.000 0.000 0.304 158 T C -0.741 173.866 174.700 -0.155 0.000 1.038 158 T CA -0.481 61.571 62.100 -0.080 0.000 1.007 158 T CB 0.894 69.774 68.868 0.020 0.000 1.055 158 T HN 0.151 nan 8.240 nan 0.000 0.451 159 L N 4.736 125.870 121.223 -0.148 0.000 2.305 159 L HA 0.756 5.096 4.340 0.000 0.000 0.281 159 L C -0.805 175.965 176.870 -0.167 0.000 1.085 159 L CA 0.261 54.965 54.840 -0.226 0.000 0.813 159 L CB 0.111 42.043 42.059 -0.211 0.000 1.157 159 L HN 0.698 nan 8.230 nan 0.000 0.436 160 M N 6.067 125.544 119.600 -0.204 0.000 2.575 160 M HA 0.676 5.156 4.480 0.000 0.000 0.284 160 M C -0.901 175.376 176.300 -0.037 0.000 1.253 160 M CA -0.713 54.532 55.300 -0.091 0.000 0.861 160 M CB 2.378 34.978 32.600 0.001 0.000 1.733 160 M HN 0.662 nan 8.290 nan 0.000 0.462 161 M N 0.231 119.825 119.600 -0.010 0.000 2.924 161 M HA 0.837 5.317 4.480 0.000 0.000 0.271 161 M C -1.553 174.602 176.300 -0.241 0.000 1.280 161 M CA -0.647 54.638 55.300 -0.025 0.000 0.813 161 M CB 1.905 34.421 32.600 -0.140 0.000 1.658 161 M HN 0.684 nan 8.290 nan 0.000 0.467 162 R N 0.076 120.344 120.500 -0.388 0.000 2.764 162 R HA 0.963 5.303 4.340 0.000 0.000 0.270 162 R C -1.950 174.339 176.300 -0.017 0.000 1.014 162 R CA -1.031 54.862 56.100 -0.346 0.000 0.904 162 R CB 1.473 31.381 30.300 -0.653 0.000 1.236 162 R HN 0.795 nan 8.270 nan 0.000 0.466 163 L N 0.580 121.869 121.223 0.109 0.000 2.354 163 L HA 0.884 5.224 4.340 0.000 0.000 0.264 163 L C -0.778 176.247 176.870 0.258 0.000 1.008 163 L CA -1.076 53.814 54.840 0.084 0.000 0.819 163 L CB 2.381 44.303 42.059 -0.228 0.000 1.339 163 L HN 0.937 nan 8.230 nan 0.000 0.420 164 A N 1.135 123.902 122.820 -0.088 0.000 2.393 164 A HA 0.596 4.916 4.320 0.000 0.000 0.306 164 A C -1.156 176.294 177.584 -0.224 0.000 1.050 164 A CA -0.584 51.330 52.037 -0.205 0.000 0.724 164 A CB 1.462 20.022 19.000 -0.733 0.000 1.248 164 A HN 0.639 nan 8.150 nan 0.000 0.424 165 N N 2.283 120.770 118.700 -0.354 0.000 2.401 165 N HA 0.194 4.934 4.740 0.000 0.000 0.255 165 N C 0.139 175.496 175.510 -0.256 0.000 1.110 165 N CA -0.253 52.591 53.050 -0.344 0.000 0.949 165 N CB 0.382 38.480 38.487 -0.648 0.000 1.110 165 N HN 0.593 nan 8.380 nan 0.000 0.490 166 L N 2.478 123.602 121.223 -0.166 0.000 2.645 166 L HA 0.182 4.522 4.340 0.000 0.000 0.235 166 L C 0.799 177.619 176.870 -0.083 0.000 1.150 166 L CA 0.305 55.061 54.840 -0.139 0.000 0.911 166 L CB -0.105 41.889 42.059 -0.108 0.000 1.077 166 L HN 0.349 nan 8.230 nan 0.000 0.438 167 R N -1.062 119.401 120.500 -0.062 0.000 2.837 167 R HA 0.344 4.684 4.340 0.000 0.000 0.271 167 R C 0.640 176.902 176.300 -0.064 0.000 0.993 167 R CA -0.934 55.148 56.100 -0.030 0.000 0.931 167 R CB 2.120 32.453 30.300 0.055 0.000 1.206 167 R HN -0.166 nan 8.270 nan 0.000 0.474 168 I N 1.075 121.609 120.570 -0.061 0.000 2.353 168 I HA -0.083 4.087 4.170 0.000 0.000 0.248 168 I C 0.315 176.389 176.117 -0.072 0.000 1.119 168 I CA 1.279 62.535 61.300 -0.073 0.000 1.417 168 I CB -0.592 37.370 38.000 -0.064 0.000 1.078 168 I HN 0.589 nan 8.210 nan 0.000 0.421 169 E N 1.518 121.695 120.200 -0.039 0.000 2.415 169 E HA 0.051 4.401 4.350 0.000 0.000 0.262 169 E C 0.042 176.570 176.600 -0.119 0.000 1.038 169 E CA 0.258 56.635 56.400 -0.038 0.000 0.921 169 E CB 0.258 29.970 29.700 0.020 0.000 0.950 169 E HN 0.267 nan 8.360 nan 0.000 0.438 170 Q N 0.958 120.678 119.800 -0.133 0.000 2.221 170 Q HA 0.516 4.856 4.340 0.000 0.000 0.242 170 Q C -0.333 175.539 176.000 -0.214 0.000 0.940 170 Q CA -0.515 55.189 55.803 -0.164 0.000 0.896 170 Q CB 1.415 30.102 28.738 -0.085 0.000 1.226 170 Q HN 0.457 nan 8.270 nan 0.000 0.463 171 I N 3.000 123.499 120.570 -0.120 0.000 2.378 171 I HA 0.383 4.553 4.170 0.000 0.000 0.291 171 I C -0.326 175.858 176.117 0.111 0.000 0.992 171 I CA -0.827 60.465 61.300 -0.012 0.000 1.154 171 I CB 1.117 39.231 38.000 0.190 0.000 1.315 171 I HN 0.539 nan 8.210 nan 0.000 0.448 172 I N 1.918 122.556 120.570 0.114 0.000 2.562 172 I HA 0.485 4.655 4.170 0.000 0.000 0.301 172 I C 0.057 176.207 176.117 0.055 0.000 1.003 172 I CA -0.429 60.915 61.300 0.074 0.000 1.127 172 I CB 1.524 39.551 38.000 0.045 0.000 1.304 172 I HN 0.689 nan 8.210 nan 0.000 0.446 173 E N 2.223 122.428 120.200 0.008 0.000 2.320 173 E HA -0.216 4.134 4.350 0.000 0.000 0.234 173 E C -0.122 176.450 176.600 -0.047 0.000 1.183 173 E CA 0.414 56.804 56.400 -0.017 0.000 0.713 173 E CB -1.020 28.672 29.700 -0.013 0.000 1.226 173 E HN 0.849 nan 8.360 nan 0.000 0.382 174 A N 1.536 124.324 122.820 -0.053 0.000 2.450 174 A HA 0.222 4.542 4.320 0.000 0.000 0.255 174 A C 0.146 177.689 177.584 -0.069 0.000 1.096 174 A CA 0.105 52.046 52.037 -0.160 0.000 0.778 174 A CB 0.475 19.479 19.000 0.007 0.000 1.031 174 A HN 0.213 nan 8.150 nan 0.000 0.494 175 D N 0.942 121.231 120.400 -0.184 0.000 2.350 175 D HA 0.491 5.131 4.640 0.000 0.000 0.245 175 D C -1.111 175.138 176.300 -0.086 0.000 1.036 175 D CA -0.113 53.863 54.000 -0.040 0.000 0.848 175 D CB 2.246 43.031 40.800 -0.026 0.000 1.307 175 D HN 0.352 nan 8.370 nan 0.000 0.469 176 V N 2.020 121.894 119.914 -0.068 0.000 2.876 176 V HA 0.442 4.562 4.120 0.000 0.000 0.312 176 V C -1.694 174.286 176.094 -0.191 0.000 1.085 176 V CA -0.386 61.851 62.300 -0.105 0.000 0.945 176 V CB 2.133 33.746 31.823 -0.349 0.000 1.017 176 V HN 0.601 nan 8.190 nan 0.000 0.428 177 H N 4.763 123.858 119.070 0.041 0.000 2.538 177 H HA 0.723 5.279 4.556 0.000 0.000 0.353 177 H C -1.105 174.271 175.328 0.079 0.000 1.109 177 H CA -0.473 55.611 56.048 0.061 0.000 1.192 177 H CB 1.962 31.769 29.762 0.076 0.000 1.555 177 H HN 0.612 nan 8.280 nan 0.000 0.518 178 L N 4.439 125.765 121.223 0.172 0.000 2.319 178 L HA 0.513 4.853 4.340 0.000 0.000 0.281 178 L C -1.486 175.495 176.870 0.185 0.000 1.005 178 L CA -0.667 54.271 54.840 0.163 0.000 0.828 178 L CB 0.965 43.074 42.059 0.084 0.000 1.227 178 L HN 0.448 nan 8.230 nan 0.000 0.415 179 V N 5.851 125.896 119.914 0.218 0.000 2.487 179 V HA 0.420 4.540 4.120 0.000 0.000 0.298 179 V C -0.309 175.844 176.094 0.099 0.000 1.028 179 V CA -0.780 61.631 62.300 0.185 0.000 0.860 179 V CB 1.685 33.639 31.823 0.219 0.000 0.991 179 V HN 0.687 nan 8.190 nan 0.000 0.427 180 L N 7.009 128.241 121.223 0.014 0.000 2.305 180 L HA 0.626 4.966 4.340 0.000 0.000 0.281 180 L C -0.393 176.320 176.870 -0.261 0.000 1.085 180 L CA 0.465 55.126 54.840 -0.299 0.000 0.813 180 L CB 1.295 43.202 42.059 -0.253 0.000 1.157 180 L HN 0.470 nan 8.230 nan 0.000 0.436 181 V N 6.328 125.981 119.914 -0.436 0.000 2.378 181 V HA 0.702 4.822 4.120 0.000 0.000 0.288 181 V C -0.103 175.768 176.094 -0.373 0.000 1.016 181 V CA -0.615 61.381 62.300 -0.506 0.000 0.840 181 V CB 1.073 32.514 31.823 -0.637 0.000 0.994 181 V HN 0.970 nan 8.190 nan 0.000 0.431 182 R N 2.167 122.495 120.500 -0.288 0.000 2.781 182 R HA 0.739 5.079 4.340 0.000 0.000 0.269 182 R C -1.081 175.104 176.300 -0.192 0.000 1.025 182 R CA -0.695 55.287 56.100 -0.195 0.000 0.914 182 R CB 1.826 32.031 30.300 -0.159 0.000 1.236 182 R HN 0.420 nan 8.270 nan 0.000 0.465 183 S N 0.475 116.100 115.700 -0.125 0.000 2.499 183 S HA 0.307 4.777 4.470 0.000 0.000 0.279 183 S C -0.827 173.659 174.600 -0.191 0.000 1.219 183 S CA -0.663 57.444 58.200 -0.156 0.000 1.062 183 S CB 0.978 64.162 63.200 -0.027 0.000 0.978 183 S HN 0.490 nan 8.310 nan 0.000 0.489 184 E N 1.411 121.394 120.200 -0.362 0.000 2.433 184 E HA 0.531 4.881 4.350 0.000 0.000 0.273 184 E C -1.109 175.348 176.600 -0.238 0.000 0.950 184 E CA -0.834 55.384 56.400 -0.304 0.000 0.796 184 E CB 1.721 31.221 29.700 -0.334 0.000 1.330 184 E HN 0.417 nan 8.360 nan 0.000 0.455 185 I N 1.401 121.947 120.570 -0.039 0.000 2.404 185 I HA 0.216 4.386 4.170 0.000 0.000 0.293 185 I C 0.287 176.528 176.117 0.207 0.000 0.992 185 I CA -0.583 60.777 61.300 0.100 0.000 1.149 185 I CB 1.720 39.761 38.000 0.067 0.000 1.315 185 I HN 0.450 nan 8.210 nan 0.000 0.446 186 S N 4.227 120.110 115.700 0.306 0.000 2.669 186 S HA 0.255 4.725 4.470 0.000 0.000 0.270 186 S C 0.770 175.445 174.600 0.126 0.000 1.225 186 S CA -0.511 57.834 58.200 0.241 0.000 0.991 186 S CB 1.403 64.706 63.200 0.171 0.000 0.987 186 S HN 0.710 nan 8.310 nan 0.000 0.552 187 Q N 0.448 120.302 119.800 0.090 0.000 2.112 187 Q HA -0.192 4.148 4.340 0.000 0.000 0.206 187 Q C 1.475 177.503 176.000 0.048 0.000 0.987 187 Q CA 2.068 57.907 55.803 0.060 0.000 0.858 187 Q CB -0.398 28.367 28.738 0.045 0.000 0.905 187 Q HN 0.794 nan 8.270 nan 0.000 0.420 188 E N -0.769 119.455 120.200 0.040 0.000 2.515 188 E HA -0.041 4.309 4.350 0.000 0.000 0.201 188 E C 1.078 177.701 176.600 0.038 0.000 1.071 188 E CA 0.786 57.202 56.400 0.027 0.000 0.880 188 E CB -0.240 29.465 29.700 0.008 0.000 0.828 188 E HN 0.554 nan 8.360 nan 0.000 0.540 189 G N 0.086 108.920 108.800 0.058 0.000 2.199 189 G HA2 -0.362 3.598 3.960 0.000 0.000 0.254 189 G HA3 -0.362 3.598 3.960 0.000 0.000 0.254 189 G C 0.338 175.289 174.900 0.084 0.000 0.982 189 G CA 0.222 45.360 45.100 0.064 0.000 0.632 189 G HN 0.317 nan 8.290 nan 0.000 0.529 190 M N 1.822 121.480 119.600 0.097 0.000 2.219 190 M HA 0.467 4.947 4.480 0.000 0.000 0.353 190 M C 0.024 176.474 176.300 0.250 0.000 1.304 190 M CA 0.079 55.454 55.300 0.125 0.000 1.115 190 M CB 0.933 33.574 32.600 0.069 0.000 1.664 190 M HN -0.044 nan 8.290 nan 0.000 0.459 191 V N 8.021 128.054 119.914 0.199 0.000 2.383 191 V HA 0.477 4.597 4.120 0.000 0.000 0.275 191 V C -0.511 175.730 176.094 0.246 0.000 1.036 191 V CA -0.141 62.268 62.300 0.181 0.000 0.889 191 V CB 0.691 32.560 31.823 0.077 0.000 0.985 191 V HN 0.798 nan 8.190 nan 0.000 0.459 192 F N 4.065 124.025 119.950 0.016 0.000 2.662 192 F HA 0.737 5.264 4.527 0.000 0.000 0.312 192 F C -0.524 175.280 175.800 0.006 0.000 1.113 192 F CA -1.474 56.534 58.000 0.014 0.000 0.951 192 F CB 1.348 40.362 39.000 0.024 0.000 1.344 192 F HN 0.114 nan 8.300 nan 0.000 0.462 193 R N 2.629 123.128 120.500 -0.001 0.000 2.248 193 R HA 0.340 4.680 4.340 0.000 0.000 0.328 193 R C -0.552 175.683 176.300 -0.109 0.000 1.067 193 R CA -0.341 55.670 56.100 -0.148 0.000 0.924 193 R CB 1.047 31.290 30.300 -0.094 0.000 1.013 193 R HN 0.835 nan 8.270 nan 0.000 0.454 194 R N 2.384 122.700 120.500 -0.306 0.000 2.540 194 R HA 0.408 4.748 4.340 0.000 0.000 0.287 194 R C -0.904 175.259 176.300 -0.229 0.000 0.980 194 R CA -0.452 55.562 56.100 -0.143 0.000 0.966 194 R CB 0.832 30.998 30.300 -0.223 0.000 1.106 194 R HN 0.279 nan 8.270 nan 0.000 0.480 195 F N 2.810 122.648 119.950 -0.187 0.000 2.458 195 F HA 0.402 4.929 4.527 0.000 0.000 0.336 195 F C 0.050 175.671 175.800 -0.298 0.000 1.114 195 F CA -0.346 57.575 58.000 -0.132 0.000 0.987 195 F CB 1.584 40.541 39.000 -0.071 0.000 1.130 195 F HN 0.354 nan 8.300 nan 0.000 0.458 196 H N 1.538 120.683 119.070 0.126 0.000 2.744 196 H HA 0.132 4.688 4.556 0.000 0.000 0.339 196 H C -1.325 174.062 175.328 0.098 0.000 1.004 196 H CA -0.890 55.217 56.048 0.099 0.000 1.257 196 H CB 2.146 31.936 29.762 0.047 0.000 1.552 196 H HN 0.437 nan 8.280 nan 0.000 0.522 197 D N 4.219 124.744 120.400 0.208 0.000 2.352 197 D HA 0.129 4.769 4.640 0.000 0.000 0.245 197 D C -0.099 176.292 176.300 0.151 0.000 1.224 197 D CA -0.213 53.900 54.000 0.190 0.000 0.879 197 D CB 0.427 41.340 40.800 0.188 0.000 1.057 197 D HN 0.373 nan 8.370 nan 0.000 0.491 198 L N 3.193 124.460 121.223 0.073 0.000 2.380 198 L HA 0.208 4.548 4.340 0.000 0.000 0.273 198 L C 1.011 177.919 176.870 0.063 0.000 1.138 198 L CA -0.462 54.326 54.840 -0.087 0.000 0.832 198 L CB 0.804 42.560 42.059 -0.505 0.000 1.124 198 L HN 0.255 nan 8.230 nan 0.000 0.454 199 T N 4.786 119.463 114.554 0.205 0.000 2.867 199 T HA 0.276 4.626 4.350 0.000 0.000 0.297 199 T C 0.123 175.005 174.700 0.303 0.000 0.989 199 T CA -0.006 62.243 62.100 0.249 0.000 1.159 199 T CB 0.092 69.114 68.868 0.257 0.000 0.928 199 T HN 0.266 nan 8.240 nan 0.000 0.538 200 L N 3.032 124.359 121.223 0.174 0.000 2.334 200 L HA 0.356 4.696 4.340 0.000 0.000 0.273 200 L C 2.092 179.042 176.870 0.133 0.000 1.013 200 L CA -0.925 54.002 54.840 0.145 0.000 0.816 200 L CB 1.736 43.845 42.059 0.084 0.000 1.278 200 L HN 0.786 nan 8.230 nan 0.000 0.431 201 T N -0.908 113.722 114.554 0.127 0.000 2.788 201 T HA -0.160 4.191 4.350 0.000 0.000 0.268 201 T C 0.814 175.596 174.700 0.138 0.000 1.044 201 T CA 0.864 63.043 62.100 0.133 0.000 1.139 201 T CB -0.013 68.942 68.868 0.145 0.000 0.867 201 T HN 0.604 nan 8.240 nan 0.000 0.454 202 R N 0.185 120.790 120.500 0.175 0.000 2.533 202 R HA 0.484 4.824 4.340 0.000 0.000 0.288 202 R C 0.313 176.798 176.300 0.308 0.000 1.039 202 R CA 0.141 56.369 56.100 0.213 0.000 0.909 202 R CB 1.719 32.153 30.300 0.224 0.000 1.195 202 R HN 0.149 nan 8.270 nan 0.000 0.438 203 S N 3.014 118.852 115.700 0.230 0.000 2.589 203 S HA 0.185 4.655 4.470 0.000 0.000 0.235 203 S C 0.198 174.965 174.600 0.277 0.000 1.051 203 S CA -0.373 57.951 58.200 0.206 0.000 0.978 203 S CB 0.291 63.491 63.200 0.000 0.000 0.929 203 S HN 0.540 nan 8.310 nan 0.000 0.523 204 R N 2.238 122.848 120.500 0.183 0.000 2.393 204 R HA 0.663 5.003 4.340 0.000 0.000 0.315 204 R C -1.072 175.188 176.300 -0.066 0.000 0.952 204 R CA -0.233 55.919 56.100 0.087 0.000 0.842 204 R CB 1.348 31.662 30.300 0.024 0.000 1.163 204 R HN 0.119 nan 8.270 nan 0.000 0.450 205 S N 5.661 121.205 115.700 -0.260 0.000 2.433 205 S HA 0.496 4.966 4.470 0.000 0.000 0.310 205 S C -1.881 172.596 174.600 -0.204 0.000 1.097 205 S CA -1.740 56.177 58.200 -0.471 0.000 1.103 205 S CB 1.297 63.861 63.200 -1.060 0.000 0.992 205 S HN 0.664 nan 8.310 nan 0.000 0.469 206 P HA 0.291 nan 4.420 nan 0.000 0.230 206 P C -0.245 177.029 177.300 -0.044 0.000 1.168 206 P CA 0.503 63.559 63.100 -0.073 0.000 0.793 206 P CB 0.146 31.808 31.700 -0.064 0.000 0.851 207 I N -0.484 120.057 120.570 -0.048 0.000 2.500 207 I HA 0.263 4.433 4.170 0.000 0.000 0.286 207 I C -1.227 174.916 176.117 0.043 0.000 1.063 207 I CA -1.004 60.294 61.300 -0.002 0.000 1.062 207 I CB 2.103 40.090 38.000 -0.023 0.000 1.223 207 I HN -0.244 nan 8.210 nan 0.000 0.435 208 F N 6.295 126.203 119.950 -0.071 0.000 2.332 208 F HA 0.396 4.923 4.527 0.000 0.000 0.368 208 F C 0.708 176.497 175.800 -0.019 0.000 1.110 208 F CA -0.482 57.498 58.000 -0.034 0.000 1.087 208 F CB 1.262 40.332 39.000 0.115 0.000 1.235 208 F HN 0.451 nan 8.300 nan 0.000 0.470 209 S N 4.332 119.820 115.700 -0.354 0.000 2.575 209 S HA 0.260 4.730 4.470 0.000 0.000 0.230 209 S C 0.888 175.192 174.600 -0.493 0.000 1.062 209 S CA 0.023 57.991 58.200 -0.387 0.000 0.913 209 S CB 0.448 63.542 63.200 -0.176 0.000 0.837 209 S HN 0.575 nan 8.310 nan 0.000 0.487 210 L N -0.086 120.864 121.223 -0.456 0.000 3.701 210 L HA 0.518 4.859 4.340 0.000 0.000 0.182 210 L C 0.509 177.240 176.870 -0.231 0.000 1.227 210 L CA -0.067 54.604 54.840 -0.283 0.000 0.926 210 L CB -0.094 41.957 42.059 -0.013 0.000 1.561 210 L HN 0.209 nan 8.230 nan 0.000 0.672 211 S N -1.274 114.495 115.700 0.114 0.000 2.569 211 S HA 0.584 5.054 4.470 0.000 0.000 0.280 211 S C -2.470 172.490 174.600 0.600 0.000 1.111 211 S CA -0.377 58.013 58.200 0.316 0.000 0.887 211 S CB 1.776 65.065 63.200 0.148 0.000 1.095 211 S HN 0.244 nan 8.310 nan 0.000 0.476 212 W N 3.456 124.965 121.300 0.349 0.000 3.036 212 W HA 0.473 5.133 4.660 0.000 0.000 0.337 212 W C -1.521 175.039 176.519 0.068 0.000 1.055 212 W CA -0.643 56.841 57.345 0.231 0.000 1.248 212 W CB 0.975 30.554 29.460 0.199 0.000 1.335 212 W HN 0.525 nan 8.180 nan 0.000 0.446 213 T N 5.280 120.055 114.554 0.369 0.000 2.728 213 T HA 0.411 4.761 4.350 0.000 0.000 0.296 213 T C -0.285 174.395 174.700 -0.034 0.000 0.940 213 T CA -0.212 61.907 62.100 0.031 0.000 1.013 213 T CB 0.962 69.832 68.868 0.003 0.000 0.912 213 T HN 0.154 nan 8.240 nan 0.000 0.484 214 V N 6.055 125.821 119.914 -0.247 0.000 2.439 214 V HA 0.520 4.640 4.120 0.000 0.000 0.282 214 V C 0.063 176.077 176.094 -0.133 0.000 1.039 214 V CA -0.461 61.665 62.300 -0.289 0.000 0.913 214 V CB 1.123 32.681 31.823 -0.440 0.000 0.983 214 V HN 0.853 nan 8.190 nan 0.000 0.460 215 M N 4.690 124.249 119.600 -0.067 0.000 2.386 215 M HA 0.444 4.924 4.480 0.000 0.000 0.293 215 M C -0.891 175.441 176.300 0.054 0.000 1.120 215 M CA -0.424 54.847 55.300 -0.049 0.000 0.909 215 M CB 2.360 34.875 32.600 -0.142 0.000 1.661 215 M HN 0.729 nan 8.290 nan 0.000 0.452 216 H N 3.879 122.921 119.070 -0.046 0.000 2.685 216 H HA 0.439 4.995 4.556 0.000 0.000 0.307 216 H C -2.793 172.547 175.328 0.020 0.000 1.017 216 H CA -1.804 54.244 56.048 0.001 0.000 1.237 216 H CB 1.565 31.323 29.762 -0.006 0.000 1.409 216 H HN 0.248 nan 8.280 nan 0.000 0.488 217 P HA 0.071 nan 4.420 nan 0.000 0.271 217 P C 0.200 177.217 177.300 -0.471 0.000 1.233 217 P CA 0.201 63.157 63.100 -0.241 0.000 0.764 217 P CB 0.671 32.339 31.700 -0.053 0.000 0.825 218 I N 4.375 124.769 120.570 -0.293 0.000 2.270 218 I HA 0.031 4.201 4.170 0.000 0.000 0.300 218 I C 1.117 177.249 176.117 0.026 0.000 1.186 218 I CA -0.085 61.120 61.300 -0.159 0.000 1.431 218 I CB -0.493 37.484 38.000 -0.037 0.000 1.485 218 I HN 0.332 nan 8.210 nan 0.000 0.650 219 D N 1.844 122.234 120.400 -0.016 0.000 2.539 219 D HA 0.078 4.718 4.640 0.000 0.000 0.276 219 D C 1.036 177.165 176.300 -0.284 0.000 1.206 219 D CA -0.409 53.566 54.000 -0.042 0.000 1.081 219 D CB 0.388 41.166 40.800 -0.036 0.000 1.142 219 D HN 0.255 nan 8.370 nan 0.000 0.595 220 H N -1.753 116.937 119.070 -0.633 0.000 2.460 220 H HA -0.097 4.459 4.556 0.000 0.000 0.297 220 H C 1.133 176.090 175.328 -0.618 0.000 1.103 220 H CA 1.779 57.202 56.048 -1.043 0.000 1.292 220 H CB 0.053 29.326 29.762 -0.815 0.000 1.376 220 H HN 0.380 nan 8.280 nan 0.000 0.531 221 H N -1.120 117.911 119.070 -0.065 0.000 2.548 221 H HA 0.146 4.702 4.556 0.000 0.000 0.265 221 H C 0.906 176.281 175.328 0.079 0.000 0.969 221 H CA 0.334 56.394 56.048 0.019 0.000 1.155 221 H CB 0.069 29.862 29.762 0.051 0.000 1.394 221 H HN 0.120 nan 8.280 nan 0.000 0.570 222 S N 2.812 118.620 115.700 0.181 0.000 2.549 222 S HA 0.059 4.529 4.470 0.000 0.000 0.279 222 S C -1.262 173.464 174.600 0.210 0.000 1.321 222 S CA -1.241 57.123 58.200 0.274 0.000 1.054 222 S CB 1.141 64.513 63.200 0.287 0.000 0.899 222 S HN 0.098 nan 8.310 nan 0.000 0.497 223 P HA 0.049 nan 4.420 nan 0.000 0.242 223 P C 0.859 178.176 177.300 0.028 0.000 1.197 223 P CA 0.589 63.677 63.100 -0.021 0.000 0.765 223 P CB -0.363 31.109 31.700 -0.380 0.000 0.936 224 I N -6.451 114.211 120.570 0.153 0.000 3.976 224 I HA 0.258 4.428 4.170 0.000 0.000 0.337 224 I C 0.453 176.668 176.117 0.164 0.000 1.359 224 I CA -0.953 60.443 61.300 0.160 0.000 1.098 224 I CB -0.688 37.440 38.000 0.214 0.000 1.027 224 I HN -0.327 nan 8.210 nan 0.000 0.394 225 Y N 3.786 124.115 120.300 0.048 0.000 2.729 225 Y HA 0.318 4.868 4.550 0.000 0.000 0.331 225 Y C 1.423 177.324 175.900 0.001 0.000 1.208 225 Y CA 1.278 59.376 58.100 -0.004 0.000 1.521 225 Y CB 0.241 38.669 38.460 -0.052 0.000 1.233 225 Y HN 0.472 nan 8.280 nan 0.000 0.539 226 G N 3.621 112.169 108.800 -0.420 0.000 2.195 226 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 226 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 226 G C 0.101 174.938 174.900 -0.106 0.000 0.984 226 G CA 0.098 45.005 45.100 -0.321 0.000 0.633 226 G HN 0.592 nan 8.290 nan 0.000 0.525 227 E N 1.464 121.660 120.200 -0.006 0.000 2.390 227 E HA 0.602 4.952 4.350 0.000 0.000 0.261 227 E C 0.998 177.667 176.600 0.114 0.000 1.076 227 E CA 0.768 57.208 56.400 0.067 0.000 0.905 227 E CB 0.815 30.597 29.700 0.136 0.000 0.984 227 E HN 0.580 nan 8.360 nan 0.000 0.427 228 T N -1.374 113.187 114.554 0.012 0.000 2.858 228 T HA 0.243 4.593 4.350 0.000 0.000 0.285 228 T C 0.851 175.431 174.700 -0.201 0.000 1.052 228 T CA -0.745 61.208 62.100 -0.246 0.000 1.009 228 T CB 1.120 69.790 68.868 -0.329 0.000 1.241 228 T HN 0.389 nan 8.240 nan 0.000 0.542 229 D N -0.059 119.970 120.400 -0.618 0.000 2.133 229 D HA -0.209 4.431 4.640 0.000 0.000 0.195 229 D C 1.526 177.757 176.300 -0.115 0.000 0.997 229 D CA 1.691 55.541 54.000 -0.250 0.000 0.840 229 D CB 0.060 40.570 40.800 -0.482 0.000 0.947 229 D HN 0.783 nan 8.370 nan 0.000 0.452 230 E N -0.552 119.540 120.200 -0.180 0.000 2.077 230 E HA -0.163 4.187 4.350 0.000 0.000 0.193 230 E C 2.101 178.651 176.600 -0.083 0.000 0.989 230 E CA 1.874 58.203 56.400 -0.119 0.000 0.800 230 E CB -0.051 29.572 29.700 -0.128 0.000 0.746 230 E HN 0.415 nan 8.360 nan 0.000 0.452 231 T N -0.750 113.762 114.554 -0.071 0.000 2.821 231 T HA -0.105 4.245 4.350 0.000 0.000 0.267 231 T C 2.050 176.734 174.700 -0.027 0.000 1.046 231 T CA 0.905 62.977 62.100 -0.047 0.000 1.139 231 T CB -0.418 68.431 68.868 -0.032 0.000 0.871 231 T HN 0.129 nan 8.240 nan 0.000 0.454 232 L N 0.225 121.465 121.223 0.028 0.000 2.083 232 L HA -0.004 4.336 4.340 0.000 0.000 0.209 232 L C 3.319 180.186 176.870 -0.005 0.000 1.083 232 L CA 1.296 56.172 54.840 0.061 0.000 0.752 232 L CB -0.494 41.689 42.059 0.206 0.000 0.899 232 L HN 0.227 nan 8.230 nan 0.000 0.433 233 R N -0.024 120.459 120.500 -0.028 0.000 2.073 233 R HA -0.136 4.204 4.340 0.000 0.000 0.234 233 R C 2.102 178.263 176.300 -0.233 0.000 1.134 233 R CA 1.452 57.499 56.100 -0.088 0.000 0.952 233 R CB -0.498 29.760 30.300 -0.070 0.000 0.850 233 R HN 0.440 nan 8.270 nan 0.000 0.433 234 N N 0.755 119.335 118.700 -0.200 0.000 2.120 234 N HA -0.123 4.617 4.740 0.000 0.000 0.188 234 N C 1.671 176.982 175.510 -0.332 0.000 1.024 234 N CA 1.865 54.760 53.050 -0.259 0.000 0.852 234 N CB -0.298 38.106 38.487 -0.138 0.000 1.003 234 N HN 0.239 nan 8.380 nan 0.000 0.424 235 S N 0.073 115.655 115.700 -0.197 0.000 2.650 235 S HA -0.011 4.459 4.470 0.000 0.000 0.219 235 S C 0.007 174.576 174.600 -0.053 0.000 0.960 235 S CA -0.187 57.947 58.200 -0.111 0.000 0.925 235 S CB -0.615 62.540 63.200 -0.074 0.000 0.775 235 S HN 0.322 nan 8.310 nan 0.000 0.525 236 H N 0.488 119.526 119.070 -0.054 0.000 2.713 236 H HA -0.122 4.434 4.556 0.000 0.000 0.311 236 H C -0.465 174.807 175.328 -0.094 0.000 1.175 236 H CA 0.800 56.812 56.048 -0.059 0.000 1.143 236 H CB -2.420 27.303 29.762 -0.065 0.000 1.434 236 H HN 0.464 nan 8.280 nan 0.000 0.418 237 S N 0.812 116.489 115.700 -0.037 0.000 2.549 237 S HA 0.217 4.687 4.470 0.000 0.000 0.286 237 S C 0.868 175.378 174.600 -0.151 0.000 1.314 237 S CA 0.080 58.195 58.200 -0.142 0.000 1.062 237 S CB 1.554 64.684 63.200 -0.116 0.000 0.865 237 S HN 0.356 nan 8.310 nan 0.000 0.498 238 E N 0.482 120.494 120.200 -0.313 0.000 2.392 238 E HA 0.543 4.893 4.350 0.000 0.000 0.269 238 E C -1.522 174.786 176.600 -0.486 0.000 0.924 238 E CA -0.642 55.630 56.400 -0.214 0.000 0.784 238 E CB 1.421 31.058 29.700 -0.106 0.000 1.292 238 E HN 0.445 nan 8.360 nan 0.000 0.447 239 F N 1.517 121.514 119.950 0.079 0.000 2.507 239 F HA 0.376 4.903 4.527 0.000 0.000 0.328 239 F C -0.532 175.354 175.800 0.144 0.000 1.136 239 F CA -0.710 57.355 58.000 0.109 0.000 0.930 239 F CB 0.911 39.990 39.000 0.131 0.000 1.166 239 F HN 0.084 nan 8.300 nan 0.000 0.436 240 L N 4.288 125.644 121.223 0.223 0.000 2.307 240 L HA 0.716 5.056 4.340 0.000 0.000 0.282 240 L C -0.591 176.413 176.870 0.224 0.000 1.051 240 L CA -1.121 53.824 54.840 0.174 0.000 0.804 240 L CB 1.376 43.511 42.059 0.126 0.000 1.197 240 L HN 0.248 nan 8.230 nan 0.000 0.431 241 V N 4.324 124.352 119.914 0.190 0.000 2.459 241 V HA 0.491 4.611 4.120 0.000 0.000 0.295 241 V C -0.170 176.044 176.094 0.200 0.000 1.029 241 V CA -0.469 61.963 62.300 0.220 0.000 0.874 241 V CB 1.814 33.807 31.823 0.284 0.000 0.985 241 V HN 0.465 nan 8.190 nan 0.000 0.438 242 L N 5.277 126.653 121.223 0.254 0.000 2.365 242 L HA 0.643 4.983 4.340 0.000 0.000 0.273 242 L C -0.839 176.238 176.870 0.346 0.000 1.000 242 L CA -0.157 54.853 54.840 0.283 0.000 0.819 242 L CB 1.908 44.096 42.059 0.216 0.000 1.284 242 L HN 0.633 nan 8.230 nan 0.000 0.418 243 F N 1.438 121.520 119.950 0.221 0.000 2.540 243 F HA 0.811 5.338 4.527 0.000 0.000 0.317 243 F C -0.564 175.309 175.800 0.122 0.000 1.104 243 F CA 0.033 58.124 58.000 0.151 0.000 0.913 243 F CB 2.000 41.088 39.000 0.147 0.000 1.170 243 F HN 0.441 nan 8.300 nan 0.000 0.450 244 T N 3.474 117.626 114.554 -0.670 0.000 2.903 244 T HA 0.865 5.215 4.350 0.000 0.000 0.299 244 T C -0.634 173.615 174.700 -0.751 0.000 1.093 244 T CA -0.701 61.064 62.100 -0.560 0.000 1.002 244 T CB 1.735 70.421 68.868 -0.303 0.000 1.127 244 T HN 1.052 nan 8.240 nan 0.000 0.488 245 G N 0.221 108.788 108.800 -0.389 0.000 2.451 245 G HA2 0.473 4.433 3.960 0.000 0.000 0.292 245 G HA3 0.473 4.433 3.960 0.000 0.000 0.292 245 G C -2.088 172.834 174.900 0.036 0.000 1.427 245 G CA -0.870 44.128 45.100 -0.171 0.000 0.792 245 G HN 0.915 nan 8.290 nan 0.000 0.498 246 H N 0.185 119.264 119.070 0.015 0.000 2.594 246 H HA 0.527 5.083 4.556 0.000 0.000 0.304 246 H C -0.333 175.075 175.328 0.133 0.000 1.068 246 H CA -0.547 55.552 56.048 0.084 0.000 1.308 246 H CB 0.592 30.387 29.762 0.055 0.000 1.409 246 H HN 0.436 nan 8.280 nan 0.000 0.460 247 H N 4.459 123.466 119.070 -0.104 0.000 2.646 247 H HA 0.039 4.595 4.556 0.000 0.000 0.325 247 H C 0.613 175.876 175.328 -0.108 0.000 1.075 247 H CA 0.281 56.333 56.048 0.007 0.000 1.421 247 H CB 0.985 30.852 29.762 0.175 0.000 1.461 247 H HN 0.910 nan 8.280 nan 0.000 0.525 248 E N 3.084 123.363 120.200 0.131 0.000 2.208 248 E HA -0.094 4.256 4.350 0.000 0.000 0.193 248 E C 1.901 178.507 176.600 0.010 0.000 0.988 248 E CA 0.769 57.236 56.400 0.111 0.000 0.828 248 E CB 0.260 30.000 29.700 0.067 0.000 0.763 248 E HN 0.694 nan 8.360 nan 0.000 0.478 249 A N 0.509 123.326 122.820 -0.005 0.000 1.978 249 A HA -0.153 4.167 4.320 0.000 0.000 0.220 249 A C 1.520 178.639 177.584 -0.775 0.000 1.170 249 A CA 1.278 52.979 52.037 -0.560 0.000 0.636 249 A CB -0.399 17.953 19.000 -1.079 0.000 0.810 249 A HN 0.256 nan 8.150 nan 0.000 0.448 250 F N -2.703 117.224 119.950 -0.038 0.000 2.767 250 F HA 0.504 5.031 4.527 0.000 0.000 0.323 250 F C 1.388 177.159 175.800 -0.047 0.000 1.091 250 F CA 0.220 58.178 58.000 -0.071 0.000 1.192 250 F CB 0.261 39.193 39.000 -0.113 0.000 1.056 250 F HN 0.199 nan 8.300 nan 0.000 0.571 251 A N 1.156 123.999 122.820 0.038 0.000 2.783 251 A HA -0.238 4.082 4.320 0.000 0.000 0.292 251 A C -0.016 177.556 177.584 -0.019 0.000 1.495 251 A CA 1.190 53.255 52.037 0.046 0.000 0.787 251 A CB -2.448 16.659 19.000 0.179 0.000 1.017 251 A HN 0.600 nan 8.150 nan 0.000 0.516 252 Q N -0.874 118.813 119.800 -0.189 0.000 2.435 252 Q HA 0.549 4.889 4.340 0.000 0.000 0.282 252 Q C -0.744 175.205 176.000 -0.085 0.000 1.020 252 Q CA -1.275 54.503 55.803 -0.041 0.000 0.820 252 Q CB 0.787 29.561 28.738 0.060 0.000 1.436 252 Q HN 0.352 nan 8.270 nan 0.000 0.395 253 N N 0.721 119.447 118.700 0.043 0.000 2.479 253 N HA 0.325 5.065 4.740 0.000 0.000 0.257 253 N C -0.525 175.024 175.510 0.066 0.000 1.232 253 N CA -0.085 52.992 53.050 0.043 0.000 0.920 253 N CB 1.046 39.560 38.487 0.046 0.000 1.105 253 N HN 0.473 nan 8.380 nan 0.000 0.444 254 V N -0.862 119.069 119.914 0.029 0.000 3.046 254 V HA 0.651 4.771 4.120 0.000 0.000 0.316 254 V C -0.678 175.395 176.094 -0.036 0.000 1.104 254 V CA -0.714 61.672 62.300 0.144 0.000 1.006 254 V CB 2.417 34.421 31.823 0.302 0.000 1.058 254 V HN 0.677 nan 8.190 nan 0.000 0.440 255 H N 1.083 120.290 119.070 0.229 0.000 2.865 255 H HA 0.833 5.389 4.556 0.000 0.000 0.362 255 H C -0.537 174.972 175.328 0.302 0.000 1.114 255 H CA -0.066 56.130 56.048 0.247 0.000 1.208 255 H CB 2.223 32.072 29.762 0.145 0.000 1.727 255 H HN 1.203 nan 8.280 nan 0.000 0.534 256 A N 2.976 126.108 122.820 0.521 0.000 2.549 256 A HA 0.731 5.051 4.320 0.000 0.000 0.297 256 A C -0.734 177.148 177.584 0.497 0.000 1.061 256 A CA -0.903 51.426 52.037 0.487 0.000 0.690 256 A CB 2.553 21.855 19.000 0.503 0.000 1.287 256 A HN 0.843 nan 8.150 nan 0.000 0.402 257 R N 0.692 121.353 120.500 0.269 0.000 2.781 257 R HA 0.827 5.167 4.340 0.000 0.000 0.269 257 R C -1.456 174.587 176.300 -0.428 0.000 1.025 257 R CA -0.788 55.310 56.100 -0.003 0.000 0.914 257 R CB 1.458 31.788 30.300 0.051 0.000 1.236 257 R HN 0.916 nan 8.270 nan 0.000 0.465 258 H N -0.621 118.061 119.070 -0.647 0.000 3.079 258 H HA 0.643 5.199 4.556 0.000 0.000 0.356 258 H C -1.954 173.090 175.328 -0.474 0.000 1.221 258 H CA 0.018 55.618 56.048 -0.747 0.000 1.185 258 H CB 2.459 31.411 29.762 -1.349 0.000 1.882 258 H HN 0.984 nan 8.280 nan 0.000 0.543 259 A N 3.232 125.627 122.820 -0.709 0.000 2.350 259 A HA 0.619 4.939 4.320 0.000 0.000 0.324 259 A C -1.807 175.555 177.584 -0.369 0.000 1.118 259 A CA -0.507 51.331 52.037 -0.333 0.000 0.783 259 A CB 0.685 19.555 19.000 -0.216 0.000 1.236 259 A HN 0.555 nan 8.150 nan 0.000 0.457 260 Y N 1.169 121.537 120.300 0.114 0.000 2.364 260 Y HA 0.492 5.042 4.550 0.000 0.000 0.340 260 Y C 1.010 177.011 175.900 0.168 0.000 0.975 260 Y CA -0.317 57.878 58.100 0.158 0.000 1.089 260 Y CB 2.137 40.718 38.460 0.200 0.000 1.192 260 Y HN 0.788 nan 8.280 nan 0.000 0.454 261 S N 0.062 115.918 115.700 0.261 0.000 2.632 261 S HA 0.113 4.583 4.470 0.000 0.000 0.267 261 S C 1.046 175.798 174.600 0.253 0.000 1.276 261 S CA -0.714 57.612 58.200 0.211 0.000 0.998 261 S CB 0.915 64.191 63.200 0.127 0.000 0.953 261 S HN 0.916 nan 8.310 nan 0.000 0.547 262 C N 1.106 120.544 119.300 0.230 0.000 2.391 262 C HA -0.132 4.328 4.460 0.000 0.000 0.276 262 C C 2.323 177.426 174.990 0.188 0.000 1.217 262 C CA 1.295 60.450 59.018 0.230 0.000 1.766 262 C CB -1.595 26.254 27.740 0.182 0.000 2.046 262 C HN 0.918 nan 8.230 nan 0.000 0.475 263 D N 0.387 120.874 120.400 0.145 0.000 2.203 263 D HA -0.132 4.508 4.640 0.000 0.000 0.199 263 D C 1.560 177.934 176.300 0.124 0.000 0.997 263 D CA 1.298 55.369 54.000 0.119 0.000 0.863 263 D CB -0.487 40.370 40.800 0.095 0.000 0.928 263 D HN 0.688 nan 8.370 nan 0.000 0.458 264 E N -0.365 119.921 120.200 0.144 0.000 2.451 264 E HA 0.208 4.558 4.350 0.000 0.000 0.194 264 E C 0.112 176.733 176.600 0.034 0.000 1.027 264 E CA -0.169 56.313 56.400 0.136 0.000 0.914 264 E CB 0.650 30.505 29.700 0.259 0.000 1.054 264 E HN 0.259 nan 8.360 nan 0.000 0.461 265 I N 2.181 122.754 120.570 0.005 0.000 2.321 265 I HA 0.169 4.339 4.170 0.000 0.000 0.291 265 I C -0.367 175.694 176.117 -0.093 0.000 0.998 265 I CA -0.891 60.309 61.300 -0.167 0.000 1.227 265 I CB 1.047 38.886 38.000 -0.267 0.000 1.368 265 I HN -0.050 nan 8.210 nan 0.000 0.466 266 I N 6.145 126.600 120.570 -0.191 0.000 2.291 266 I HA 0.128 4.298 4.170 0.000 0.000 0.292 266 I C -0.427 175.597 176.117 -0.155 0.000 1.064 266 I CA -0.890 60.349 61.300 -0.102 0.000 1.269 266 I CB -0.045 37.855 38.000 -0.168 0.000 1.418 266 I HN 0.460 nan 8.210 nan 0.000 0.485 267 W N 5.443 126.654 121.300 -0.148 0.000 2.304 267 W HA 0.484 5.144 4.660 0.000 0.000 0.313 267 W C 1.441 177.869 176.519 -0.153 0.000 1.323 267 W CA 0.633 57.891 57.345 -0.145 0.000 1.223 267 W CB 0.586 29.984 29.460 -0.102 0.000 1.237 267 W HN 0.865 nan 8.180 nan 0.000 0.535 268 G N 1.940 110.725 108.800 -0.026 0.000 2.176 268 G HA2 -0.211 3.749 3.960 0.000 0.000 0.253 268 G HA3 -0.211 3.749 3.960 0.000 0.000 0.253 268 G C 0.552 175.264 174.900 -0.313 0.000 0.979 268 G CA -0.289 44.742 45.100 -0.116 0.000 0.641 268 G HN 0.973 nan 8.290 nan 0.000 0.530 269 G N -0.570 108.016 108.800 -0.357 0.000 2.503 269 G HA2 0.561 4.521 3.960 0.000 0.000 0.257 269 G HA3 0.561 4.521 3.960 0.000 0.000 0.257 269 G C -0.623 173.874 174.900 -0.671 0.000 1.214 269 G CA -0.196 44.659 45.100 -0.408 0.000 0.839 269 G HN 0.601 nan 8.290 nan 0.000 0.559 270 H N -0.234 118.716 119.070 -0.199 0.000 2.689 270 H HA 0.314 4.870 4.556 0.000 0.000 0.346 270 H C -0.571 174.649 175.328 -0.181 0.000 1.037 270 H CA -0.645 55.303 56.048 -0.166 0.000 1.234 270 H CB 1.220 30.963 29.762 -0.032 0.000 1.572 270 H HN 0.413 nan 8.280 nan 0.000 0.524 271 F N 1.566 121.531 119.950 0.025 0.000 2.629 271 F HA 0.004 4.531 4.527 0.000 0.000 0.377 271 F C 0.632 176.441 175.800 0.015 0.000 1.101 271 F CA -0.113 57.869 58.000 -0.031 0.000 1.301 271 F CB 0.417 39.352 39.000 -0.109 0.000 1.062 271 F HN 0.228 nan 8.300 nan 0.000 0.583 272 V N 3.248 123.286 119.914 0.206 0.000 2.555 272 V HA -0.046 4.074 4.120 0.000 0.000 0.286 272 V C 0.175 176.337 176.094 0.113 0.000 1.044 272 V CA -0.551 61.828 62.300 0.131 0.000 1.026 272 V CB 0.929 32.809 31.823 0.094 0.000 0.981 272 V HN 0.582 nan 8.190 nan 0.000 0.480 273 D N 3.302 123.771 120.400 0.114 0.000 2.586 273 D HA -0.038 4.602 4.640 0.000 0.000 0.234 273 D C 0.897 177.242 176.300 0.074 0.000 1.132 273 D CA 0.466 54.544 54.000 0.130 0.000 0.860 273 D CB 1.296 42.183 40.800 0.145 0.000 1.159 273 D HN 0.397 nan 8.370 nan 0.000 0.490 274 V N 1.630 121.555 119.914 0.019 0.000 3.644 274 V HA 0.308 4.428 4.120 0.000 0.000 0.267 274 V C 0.579 176.532 176.094 -0.234 0.000 1.277 274 V CA -0.095 62.126 62.300 -0.133 0.000 1.096 274 V CB -0.816 30.871 31.823 -0.227 0.000 0.828 274 V HN 0.247 nan 8.190 nan 0.000 0.446 275 F N 2.813 122.781 119.950 0.029 0.000 2.411 275 F HA 0.676 5.203 4.527 0.000 0.000 0.350 275 F C 0.744 176.555 175.800 0.018 0.000 1.114 275 F CA 0.103 58.115 58.000 0.020 0.000 1.135 275 F CB 1.567 40.578 39.000 0.019 0.000 1.120 275 F HN 0.177 nan 8.300 nan 0.000 0.495 276 T N -1.151 113.502 114.554 0.165 0.000 2.883 276 T HA 0.522 4.872 4.350 0.000 0.000 0.301 276 T C -0.572 174.176 174.700 0.080 0.000 1.158 276 T CA -0.975 61.184 62.100 0.100 0.000 1.007 276 T CB 1.573 70.474 68.868 0.055 0.000 1.186 276 T HN 0.318 nan 8.240 nan 0.000 0.499 277 T N 2.529 117.118 114.554 0.058 0.000 2.845 277 T HA 0.532 4.882 4.350 0.000 0.000 0.288 277 T C 0.400 175.118 174.700 0.029 0.000 0.980 277 T CA -0.689 61.436 62.100 0.041 0.000 1.071 277 T CB 0.461 69.349 68.868 0.033 0.000 0.941 277 T HN 0.447 nan 8.240 nan 0.000 0.487 278 L N 3.880 125.117 121.223 0.023 0.000 2.490 278 L HA 0.248 4.588 4.340 0.000 0.000 0.245 278 L C -0.951 175.927 176.870 0.012 0.000 1.185 278 L CA -2.086 52.763 54.840 0.015 0.000 0.813 278 L CB 0.233 42.299 42.059 0.011 0.000 1.233 278 L HN 0.431 nan 8.230 nan 0.000 0.489 279 P HA -0.169 nan 4.420 nan 0.000 0.214 279 P C 0.619 177.923 177.300 0.006 0.000 1.163 279 P CA 1.315 64.419 63.100 0.007 0.000 0.889 279 P CB 0.036 31.738 31.700 0.005 0.000 0.790 280 D N -1.810 118.594 120.400 0.006 0.000 2.178 280 D HA 0.011 4.651 4.640 0.000 0.000 0.202 280 D C 1.641 177.944 176.300 0.006 0.000 0.974 280 D CA 1.637 55.640 54.000 0.005 0.000 0.841 280 D CB -0.843 39.959 40.800 0.003 0.000 0.953 280 D HN 0.340 nan 8.370 nan 0.000 0.478 281 G N -0.041 108.764 108.800 0.009 0.000 2.168 281 G HA2 -0.256 3.704 3.960 0.000 0.000 0.197 281 G HA3 -0.256 3.704 3.960 0.000 0.000 0.197 281 G C 0.150 175.057 174.900 0.012 0.000 0.997 281 G CA -0.447 44.659 45.100 0.010 0.000 0.658 281 G HN 0.273 nan 8.290 nan 0.000 0.513 282 R N -0.005 120.502 120.500 0.012 0.000 2.590 282 R HA 0.438 4.778 4.340 0.000 0.000 0.274 282 R C 0.750 177.065 176.300 0.024 0.000 1.061 282 R CA -0.347 55.761 56.100 0.013 0.000 1.081 282 R CB 0.423 30.728 30.300 0.009 0.000 0.984 282 R HN 0.189 nan 8.270 nan 0.000 0.448 283 R N 1.210 121.729 120.500 0.031 0.000 2.441 283 R HA 0.373 4.713 4.340 0.000 0.000 0.284 283 R C -1.186 175.148 176.300 0.057 0.000 1.070 283 R CA 0.232 56.365 56.100 0.056 0.000 1.047 283 R CB 1.171 31.510 30.300 0.066 0.000 1.016 283 R HN 0.735 nan 8.270 nan 0.000 0.477 284 A N 3.649 126.511 122.820 0.071 0.000 2.498 284 A HA 0.617 4.937 4.320 0.000 0.000 0.298 284 A C -1.838 175.758 177.584 0.019 0.000 1.075 284 A CA -0.752 51.305 52.037 0.034 0.000 0.714 284 A CB 1.475 20.482 19.000 0.012 0.000 1.299 284 A HN 0.595 nan 8.150 nan 0.000 0.407 285 L N 1.258 122.448 121.223 -0.055 0.000 2.305 285 L HA 0.665 5.005 4.340 0.000 0.000 0.284 285 L C -1.088 175.691 176.870 -0.153 0.000 1.013 285 L CA -0.089 54.636 54.840 -0.191 0.000 0.819 285 L CB 1.521 43.419 42.059 -0.268 0.000 1.227 285 L HN 0.628 nan 8.230 nan 0.000 0.417 286 D N 4.659 124.967 120.400 -0.152 0.000 2.472 286 D HA 0.210 4.850 4.640 0.000 0.000 0.234 286 D C 0.745 176.993 176.300 -0.086 0.000 1.088 286 D CA -0.169 53.776 54.000 -0.091 0.000 0.882 286 D CB 0.846 41.617 40.800 -0.047 0.000 1.037 286 D HN 0.674 nan 8.370 nan 0.000 0.520 287 L N 2.564 123.727 121.223 -0.100 0.000 2.551 287 L HA 0.087 4.427 4.340 0.000 0.000 0.228 287 L C 2.266 179.126 176.870 -0.016 0.000 1.153 287 L CA 0.615 55.400 54.840 -0.092 0.000 0.851 287 L CB 0.069 42.005 42.059 -0.205 0.000 0.959 287 L HN 0.460 nan 8.230 nan 0.000 0.451 288 G N 0.075 108.873 108.800 -0.003 0.000 2.448 288 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 288 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 288 G C 1.604 176.545 174.900 0.067 0.000 1.127 288 G CA 0.220 45.342 45.100 0.036 0.000 0.766 288 G HN 0.314 nan 8.290 nan 0.000 0.552 289 K N -0.367 120.064 120.400 0.052 0.000 2.487 289 K HA 0.121 4.441 4.320 0.000 0.000 0.192 289 K C 1.735 178.371 176.600 0.061 0.000 1.027 289 K CA -0.284 56.038 56.287 0.058 0.000 1.054 289 K CB -0.080 32.440 32.500 0.033 0.000 0.824 289 K HN 0.351 nan 8.250 nan 0.000 0.510 290 F N 1.786 121.653 119.950 -0.139 0.000 2.126 290 F HA -0.212 4.315 4.527 0.000 0.000 0.299 290 F C 1.831 177.476 175.800 -0.258 0.000 1.096 290 F CA 1.600 59.436 58.000 -0.273 0.000 1.255 290 F CB 0.096 38.837 39.000 -0.432 0.000 0.997 290 F HN 0.178 nan 8.300 nan 0.000 0.479 291 H N -0.030 119.139 119.070 0.165 0.000 2.524 291 H HA 0.207 4.763 4.556 0.000 0.000 0.280 291 H C -0.037 175.372 175.328 0.134 0.000 1.018 291 H CA 0.054 56.185 56.048 0.137 0.000 1.165 291 H CB -0.510 29.364 29.762 0.188 0.000 1.411 291 H HN 0.371 nan 8.280 nan 0.000 0.569 292 E N 1.130 121.439 120.200 0.182 0.000 2.283 292 E HA 0.400 4.750 4.350 0.000 0.000 0.278 292 E C -0.324 176.360 176.600 0.139 0.000 1.027 292 E CA -0.298 56.190 56.400 0.147 0.000 0.843 292 E CB 1.564 31.329 29.700 0.108 0.000 1.062 292 E HN 0.180 nan 8.360 nan 0.000 0.401 293 I N 2.352 122.958 120.570 0.060 0.000 2.466 293 I HA 0.344 4.514 4.170 0.000 0.000 0.289 293 I C -0.307 175.817 176.117 0.012 0.000 1.026 293 I CA -0.805 60.471 61.300 -0.041 0.000 1.078 293 I CB 1.912 39.794 38.000 -0.196 0.000 1.249 293 I HN 0.490 nan 8.210 nan 0.000 0.429 294 A N 6.203 129.053 122.820 0.050 0.000 2.401 294 A HA 0.575 4.895 4.320 0.000 0.000 0.259 294 A C -0.425 177.235 177.584 0.127 0.000 1.103 294 A CA -0.055 52.045 52.037 0.105 0.000 0.789 294 A CB 0.661 19.736 19.000 0.126 0.000 1.035 294 A HN 0.764 nan 8.150 nan 0.000 0.491 295 Q N 0.135 120.019 119.800 0.139 0.000 2.315 295 Q HA 0.272 4.612 4.340 0.000 0.000 0.273 295 Q C -1.346 174.757 176.000 0.171 0.000 1.053 295 Q CA -0.643 55.223 55.803 0.104 0.000 0.817 295 Q CB 2.163 30.892 28.738 -0.014 0.000 1.326 295 Q HN 0.964 nan 8.270 nan 0.000 0.423 296 H N 2.088 121.186 119.070 0.046 0.000 2.652 296 H HA 0.208 4.764 4.556 0.000 0.000 0.349 296 H C -0.982 174.266 175.328 -0.134 0.000 1.099 296 H CA 0.263 56.347 56.048 0.060 0.000 1.417 296 H CB 0.640 30.449 29.762 0.079 0.000 1.457 296 H HN 0.437 nan 8.280 nan 0.000 0.568 297 H N 4.880 123.587 119.070 -0.605 0.000 2.589 297 H HA 0.168 4.724 4.556 0.000 0.000 0.335 297 H C -0.431 174.611 175.328 -0.476 0.000 1.019 297 H CA -0.866 54.883 56.048 -0.499 0.000 1.213 297 H CB 0.952 30.534 29.762 -0.299 0.000 1.472 297 H HN 0.754 nan 8.280 nan 0.000 0.508 298 H N -0.331 118.771 119.070 0.053 0.000 2.476 298 H HA 0.246 4.802 4.556 0.000 0.000 0.328 298 H C 0.974 176.334 175.328 0.054 0.000 1.073 298 H CA -0.507 55.592 56.048 0.086 0.000 1.229 298 H CB 0.257 30.107 29.762 0.147 0.000 1.432 298 H HN 0.905 nan 8.280 nan 0.000 0.477 299 H N 0.000 119.161 119.070 0.152 0.000 2.539 299 H HA 0.000 4.556 4.556 0.000 0.000 0.296 299 H CA 0.000 56.105 56.048 0.095 0.000 1.023 299 H CB 0.000 29.804 29.762 0.071 0.000 1.292 299 H HN 0.000 nan 8.280 nan 0.000 0.496