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 2wa2_1_A DATA FIRST_RESID 5 DATA SEQUENCE SAPTLGEIWK RKLNQLDAKE FMAYRRRFVV EXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XVSRGTAKLA WIDERGGVEL KGTVVDLGCG RGSWSYYAAS QPNVREVKAY DATA SEQUENCE TLGTSGHEKP RLVETFGWNL ITFKSKVDVT KMEPFQADTV LCDIGESNPT DATA SEQUENCE AAVEASRTLT VLNVISRWLE YNQGCGFCVK VLNPYSCDVL EALMKMQARF DATA SEQUENCE GGGLIRVPLS RNSTHEMYFV SGIKNNIMGN VTAVSRQLLK RME 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.621 174.600 0.035 0.000 1.055 5 S CA 0.000 58.217 58.200 0.028 0.000 1.107 5 S CB 0.000 63.214 63.200 0.024 0.000 0.593 6 A N 3.237 126.084 122.820 0.045 0.000 1.865 6 A HA 0.187 4.505 4.320 -0.004 0.000 0.217 6 A C -0.106 177.529 177.584 0.085 0.000 1.191 6 A CA 2.178 54.252 52.037 0.062 0.000 0.623 6 A CB -1.962 17.081 19.000 0.072 0.000 0.826 6 A HN 0.559 nan 8.150 nan 0.000 0.444 7 P HA -0.092 nan 4.420 nan 0.000 0.215 7 P C 1.514 178.872 177.300 0.096 0.000 1.153 7 P CA 1.811 65.007 63.100 0.160 0.000 0.853 7 P CB -0.273 31.493 31.700 0.110 0.000 0.788 8 T N -0.075 114.510 114.554 0.052 0.000 2.622 8 T HA -0.141 4.207 4.350 -0.004 0.000 0.266 8 T C 1.767 176.468 174.700 0.002 0.000 1.047 8 T CA 1.244 63.361 62.100 0.029 0.000 1.159 8 T CB -1.026 67.857 68.868 0.025 0.000 0.863 8 T HN 0.044 nan 8.240 nan 0.000 0.422 9 L N 0.417 121.636 121.223 -0.007 0.000 2.046 9 L HA -0.018 4.320 4.340 -0.004 0.000 0.208 9 L C 3.005 179.826 176.870 -0.082 0.000 1.077 9 L CA 1.408 56.239 54.840 -0.015 0.000 0.747 9 L CB -0.899 41.162 42.059 0.005 0.000 0.896 9 L HN 0.385 nan 8.230 nan 0.000 0.432 10 G N -0.788 107.836 108.800 -0.293 0.000 2.422 10 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.218 10 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.218 10 G C 1.435 175.944 174.900 -0.651 0.000 1.140 10 G CA 0.383 44.929 45.100 -0.924 0.000 0.775 10 G HN 0.379 nan 8.290 nan 0.000 0.545 11 E N -0.114 119.930 120.200 -0.259 0.000 2.106 11 E HA -0.015 4.332 4.350 -0.004 0.000 0.192 11 E C 2.461 179.066 176.600 0.009 0.000 0.984 11 E CA 0.344 56.745 56.400 0.003 0.000 0.806 11 E CB -0.097 29.650 29.700 0.078 0.000 0.750 11 E HN 0.477 nan 8.360 nan 0.000 0.458 12 I N 0.119 120.691 120.570 0.004 0.000 2.163 12 I HA -0.268 3.900 4.170 -0.004 0.000 0.243 12 I C 2.341 178.474 176.117 0.028 0.000 1.085 12 I CA 1.275 62.584 61.300 0.015 0.000 1.347 12 I CB -0.354 37.660 38.000 0.023 0.000 1.044 12 I HN 0.324 nan 8.210 nan 0.000 0.408 13 W N 2.539 123.781 121.300 -0.097 0.000 2.318 13 W HA -0.334 4.325 4.660 -0.002 0.000 0.313 13 W C 2.552 179.058 176.519 -0.021 0.000 1.221 13 W CA 2.138 59.449 57.345 -0.057 0.000 1.266 13 W CB -0.181 29.263 29.460 -0.027 0.000 1.150 13 W HN -0.110 nan 8.180 nan 0.000 0.496 14 K N 0.550 120.868 120.400 -0.138 0.000 2.026 14 K HA -0.148 4.170 4.320 -0.004 0.000 0.208 14 K C 2.249 178.667 176.600 -0.303 0.000 1.048 14 K CA 1.932 57.994 56.287 -0.375 0.000 0.929 14 K CB -0.463 32.067 32.500 0.051 0.000 0.713 14 K HN 0.117 nan 8.250 nan 0.000 0.439 15 R N 0.139 120.545 120.500 -0.156 0.000 2.092 15 R HA -0.042 4.296 4.340 -0.004 0.000 0.231 15 R C 2.263 178.469 176.300 -0.156 0.000 1.119 15 R CA 1.607 57.637 56.100 -0.117 0.000 0.970 15 R CB -0.133 30.131 30.300 -0.060 0.000 0.864 15 R HN 0.155 nan 8.270 nan 0.000 0.440 16 K N 0.464 120.750 120.400 -0.191 0.000 2.057 16 K HA -0.143 4.175 4.320 -0.004 0.000 0.206 16 K C 2.056 178.486 176.600 -0.284 0.000 1.050 16 K CA 0.943 57.106 56.287 -0.207 0.000 0.935 16 K CB -0.232 32.157 32.500 -0.186 0.000 0.715 16 K HN 0.014 nan 8.250 nan 0.000 0.439 17 L N 2.098 123.051 121.223 -0.450 0.000 2.012 17 L HA -0.211 4.127 4.340 -0.004 0.000 0.210 17 L C 1.432 178.197 176.870 -0.176 0.000 1.073 17 L CA 1.825 56.419 54.840 -0.411 0.000 0.748 17 L CB -0.518 41.110 42.059 -0.719 0.000 0.891 17 L HN 0.149 nan 8.230 nan 0.000 0.431 18 N N -0.496 118.091 118.700 -0.188 0.000 2.453 18 N HA -0.151 4.587 4.740 -0.004 0.000 0.183 18 N C 1.654 177.110 175.510 -0.089 0.000 1.041 18 N CA 0.844 53.825 53.050 -0.116 0.000 0.900 18 N CB -0.161 38.261 38.487 -0.109 0.000 0.961 18 N HN 0.609 nan 8.380 nan 0.000 0.443 19 Q N -0.150 119.593 119.800 -0.095 0.000 2.432 19 Q HA 0.138 4.476 4.340 -0.004 0.000 0.205 19 Q C 0.020 175.990 176.000 -0.050 0.000 0.945 19 Q CA 0.095 55.856 55.803 -0.071 0.000 0.924 19 Q CB 0.295 28.988 28.738 -0.075 0.000 1.016 19 Q HN 0.340 nan 8.270 nan 0.000 0.503 20 L N 2.824 124.027 121.223 -0.033 0.000 2.410 20 L HA 0.040 4.377 4.340 -0.004 0.000 0.273 20 L C 0.402 177.295 176.870 0.039 0.000 1.152 20 L CA -0.707 54.145 54.840 0.020 0.000 0.855 20 L CB 0.102 42.214 42.059 0.089 0.000 1.129 20 L HN 0.168 nan 8.230 nan 0.000 0.463 21 D N 2.450 122.871 120.400 0.035 0.000 2.393 21 D HA 0.152 4.790 4.640 -0.004 0.000 0.246 21 D C 0.990 177.331 176.300 0.068 0.000 1.275 21 D CA 0.016 54.031 54.000 0.026 0.000 0.979 21 D CB 0.806 41.614 40.800 0.014 0.000 1.101 21 D HN 0.489 nan 8.370 nan 0.000 0.505 22 A N 0.160 123.003 122.820 0.039 0.000 1.883 22 A HA -0.222 4.096 4.320 -0.004 0.000 0.217 22 A C 2.058 179.723 177.584 0.134 0.000 1.186 22 A CA 1.856 53.933 52.037 0.067 0.000 0.624 22 A CB -0.763 18.250 19.000 0.022 0.000 0.822 22 A HN 0.618 nan 8.150 nan 0.000 0.444 23 K N -0.460 119.994 120.400 0.090 0.000 2.026 23 K HA -0.160 4.157 4.320 -0.004 0.000 0.208 23 K C 2.057 178.720 176.600 0.105 0.000 1.048 23 K CA 1.724 58.061 56.287 0.084 0.000 0.929 23 K CB -0.210 32.321 32.500 0.050 0.000 0.713 23 K HN 0.636 nan 8.250 nan 0.000 0.439 24 E N 0.013 120.276 120.200 0.105 0.000 2.085 24 E HA -0.221 4.127 4.350 -0.004 0.000 0.194 24 E C 1.854 178.558 176.600 0.172 0.000 0.994 24 E CA 1.281 57.746 56.400 0.109 0.000 0.801 24 E CB -0.209 29.535 29.700 0.073 0.000 0.743 24 E HN 0.239 nan 8.360 nan 0.000 0.453 25 F N 1.189 121.178 119.950 0.066 0.000 2.095 25 F HA -0.248 4.277 4.527 -0.002 0.000 0.298 25 F C 2.196 178.068 175.800 0.119 0.000 1.104 25 F CA 1.373 59.438 58.000 0.108 0.000 1.232 25 F CB 0.008 39.042 39.000 0.057 0.000 0.987 25 F HN -0.048 nan 8.300 nan 0.000 0.475 26 M N 0.348 120.082 119.600 0.224 0.000 2.117 26 M HA -0.124 4.354 4.480 -0.004 0.000 0.262 26 M C 2.540 178.835 176.300 -0.009 0.000 1.065 26 M CA 1.627 56.984 55.300 0.094 0.000 1.114 26 M CB -1.952 30.732 32.600 0.140 0.000 1.361 26 M HN 0.344 nan 8.290 nan 0.000 0.408 27 A N -0.782 122.055 122.820 0.029 0.000 1.898 27 A HA -0.214 4.103 4.320 -0.004 0.000 0.216 27 A C 2.131 179.720 177.584 0.007 0.000 1.181 27 A CA 1.430 53.475 52.037 0.013 0.000 0.620 27 A CB -1.152 17.872 19.000 0.041 0.000 0.819 27 A HN 0.509 nan 8.150 nan 0.000 0.442 28 Y N 1.674 121.920 120.300 -0.091 0.000 2.181 28 Y HA -0.248 4.300 4.550 -0.003 0.000 0.288 28 Y C 2.540 178.364 175.900 -0.126 0.000 1.146 28 Y CA 2.130 60.177 58.100 -0.089 0.000 1.164 28 Y CB -0.352 38.055 38.460 -0.088 0.000 0.982 28 Y HN 0.452 nan 8.280 nan 0.000 0.515 29 R N 1.190 121.424 120.500 -0.442 0.000 2.148 29 R HA -0.142 4.195 4.340 -0.004 0.000 0.227 29 R C 1.774 177.853 176.300 -0.367 0.000 1.103 29 R CA 1.772 57.542 56.100 -0.550 0.000 0.983 29 R CB -0.648 29.310 30.300 -0.571 0.000 0.874 29 R HN 0.497 nan 8.270 nan 0.000 0.451 30 R N 0.344 120.694 120.500 -0.251 0.000 2.312 30 R HA 0.185 4.523 4.340 -0.004 0.000 0.205 30 R C 0.569 176.773 176.300 -0.160 0.000 0.904 30 R CA -0.417 55.581 56.100 -0.170 0.000 1.052 30 R CB -0.089 30.140 30.300 -0.118 0.000 1.014 30 R HN -0.038 nan 8.270 nan 0.000 0.503 31 R N 1.434 121.828 120.500 -0.176 0.000 2.446 31 R HA -0.065 4.273 4.340 -0.004 0.000 0.325 31 R C -0.754 175.563 176.300 0.028 0.000 0.997 31 R CA 0.381 56.405 56.100 -0.127 0.000 1.010 31 R CB -0.183 30.111 30.300 -0.011 0.000 0.946 31 R HN 0.352 nan 8.270 nan 0.000 0.422 32 F N 0.813 120.717 119.950 -0.078 0.000 3.006 32 F HA -0.261 4.264 4.527 -0.004 0.000 0.289 32 F C -0.109 175.638 175.800 -0.088 0.000 0.772 32 F CA 0.419 58.379 58.000 -0.068 0.000 1.162 32 F CB -1.645 37.321 39.000 -0.056 0.000 1.382 32 F HN 0.244 nan 8.300 nan 0.000 0.406 33 V N 1.249 121.172 119.914 0.015 0.000 2.498 33 V HA 0.290 4.408 4.120 -0.004 0.000 0.279 33 V C 0.748 176.820 176.094 -0.037 0.000 1.048 33 V CA -1.016 61.261 62.300 -0.038 0.000 0.967 33 V CB 1.486 33.257 31.823 -0.088 0.000 0.988 33 V HN 0.003 nan 8.190 nan 0.000 0.473 34 V N 5.989 125.874 119.914 -0.048 0.000 2.493 34 V HA 0.090 4.208 4.120 -0.004 0.000 0.292 34 V C 0.575 176.646 176.094 -0.038 0.000 1.016 34 V CA 0.364 62.644 62.300 -0.035 0.000 1.097 34 V CB -1.159 30.635 31.823 -0.048 0.000 0.947 34 V HN 1.113 nan 8.190 nan 0.000 0.479 57 S N 1.331 117.074 115.700 0.071 0.000 2.562 57 S HA 0.227 4.695 4.470 -0.004 0.000 0.281 57 S C 1.230 175.879 174.600 0.082 0.000 1.333 57 S CA -0.069 58.180 58.200 0.081 0.000 1.052 57 S CB 1.117 64.386 63.200 0.115 0.000 0.884 57 S HN 0.356 nan 8.310 nan 0.000 0.506 58 R N 2.945 123.489 120.500 0.074 0.000 2.091 58 R HA -0.100 4.238 4.340 -0.004 0.000 0.238 58 R C 2.365 178.735 176.300 0.117 0.000 1.136 58 R CA 1.566 57.710 56.100 0.073 0.000 0.959 58 R CB -0.991 29.346 30.300 0.061 0.000 0.856 58 R HN 0.866 nan 8.270 nan 0.000 0.437 59 G N -0.194 108.702 108.800 0.160 0.000 2.421 59 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.216 59 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.216 59 G C 1.370 176.491 174.900 0.368 0.000 1.171 59 G CA 1.242 46.523 45.100 0.301 0.000 0.775 59 G HN 0.258 nan 8.290 nan 0.000 0.543 60 T N 1.701 116.391 114.554 0.228 0.000 2.684 60 T HA -0.031 4.317 4.350 -0.004 0.000 0.267 60 T C 2.821 177.479 174.700 -0.071 0.000 1.036 60 T CA 1.691 63.852 62.100 0.101 0.000 1.148 60 T CB -0.436 68.520 68.868 0.147 0.000 0.863 60 T HN 0.373 nan 8.240 nan 0.000 0.436 61 A N 1.486 124.309 122.820 0.006 0.000 1.933 61 A HA -0.127 4.191 4.320 -0.004 0.000 0.218 61 A C 2.261 179.823 177.584 -0.036 0.000 1.175 61 A CA 1.671 53.700 52.037 -0.014 0.000 0.628 61 A CB -0.417 18.596 19.000 0.023 0.000 0.814 61 A HN 0.467 nan 8.150 nan 0.000 0.444 62 K N -1.037 119.352 120.400 -0.019 0.000 2.025 62 K HA -0.052 4.265 4.320 -0.004 0.000 0.207 62 K C 1.907 178.388 176.600 -0.198 0.000 1.049 62 K CA 1.280 57.533 56.287 -0.057 0.000 0.933 62 K CB -0.312 32.197 32.500 0.015 0.000 0.714 62 K HN 0.363 nan 8.250 nan 0.000 0.438 63 L N 1.065 122.053 121.223 -0.393 0.000 2.093 63 L HA -0.064 4.274 4.340 -0.004 0.000 0.208 63 L C 2.123 178.574 176.870 -0.699 0.000 1.085 63 L CA 1.638 55.996 54.840 -0.803 0.000 0.755 63 L CB -0.691 40.578 42.059 -1.317 0.000 0.904 63 L HN 0.130 nan 8.230 nan 0.000 0.435 64 A N -1.273 121.079 122.820 -0.779 0.000 1.902 64 A HA -0.290 4.028 4.320 -0.004 0.000 0.217 64 A C 2.173 179.635 177.584 -0.203 0.000 1.181 64 A CA 1.766 53.425 52.037 -0.630 0.000 0.623 64 A CB -1.459 17.286 19.000 -0.424 0.000 0.818 64 A HN 0.715 nan 8.150 nan 0.000 0.443 65 W N 0.607 121.745 121.300 -0.270 0.000 2.354 65 W HA -0.191 4.467 4.660 -0.003 0.000 0.315 65 W C 1.870 178.282 176.519 -0.178 0.000 1.206 65 W CA 2.142 59.382 57.345 -0.175 0.000 1.290 65 W CB -0.241 29.134 29.460 -0.142 0.000 1.152 65 W HN 0.307 nan 8.180 nan 0.000 0.489 66 I N 0.348 120.991 120.570 0.121 0.000 2.208 66 I HA -0.316 3.852 4.170 -0.004 0.000 0.245 66 I C 2.174 178.174 176.117 -0.195 0.000 1.097 66 I CA 1.975 63.260 61.300 -0.025 0.000 1.363 66 I CB -0.753 37.183 38.000 -0.106 0.000 1.051 66 I HN 0.019 nan 8.210 nan 0.000 0.413 67 D N 1.000 121.282 120.400 -0.197 0.000 2.097 67 D HA -0.202 4.436 4.640 -0.004 0.000 0.197 67 D C 2.047 178.257 176.300 -0.149 0.000 0.984 67 D CA 1.474 55.395 54.000 -0.132 0.000 0.826 67 D CB 0.045 40.848 40.800 0.005 0.000 0.973 67 D HN 0.259 nan 8.370 nan 0.000 0.460 68 E N -0.791 119.293 120.200 -0.194 0.000 2.204 68 E HA -0.031 4.317 4.350 -0.004 0.000 0.194 68 E C 1.839 178.252 176.600 -0.312 0.000 0.989 68 E CA 0.453 56.721 56.400 -0.219 0.000 0.824 68 E CB 0.197 29.765 29.700 -0.220 0.000 0.756 68 E HN 0.118 nan 8.360 nan 0.000 0.477 69 R N -0.599 119.634 120.500 -0.446 0.000 2.313 69 R HA 0.074 4.411 4.340 -0.004 0.000 0.199 69 R C 1.030 177.168 176.300 -0.270 0.000 0.958 69 R CA 0.790 56.615 56.100 -0.458 0.000 1.047 69 R CB 0.174 30.042 30.300 -0.720 0.000 0.955 69 R HN 0.267 nan 8.270 nan 0.000 0.481 70 G N 0.173 108.846 108.800 -0.213 0.000 2.147 70 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.244 70 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.244 70 G C 0.938 175.745 174.900 -0.154 0.000 1.005 70 G CA 0.359 45.364 45.100 -0.158 0.000 0.713 70 G HN 0.475 nan 8.290 nan 0.000 0.515 71 G N -1.462 107.240 108.800 -0.163 0.000 2.443 71 G HA2 0.346 4.303 3.960 -0.004 0.000 0.219 71 G HA3 0.346 4.303 3.960 -0.004 0.000 0.219 71 G C 0.676 175.465 174.900 -0.186 0.000 1.131 71 G CA 1.560 46.575 45.100 -0.143 0.000 0.775 71 G HN 1.596 nan 8.290 nan 0.000 0.547 72 V N -0.354 119.453 119.914 -0.179 0.000 2.852 72 V HA 0.486 4.604 4.120 -0.004 0.000 0.300 72 V C -1.848 174.161 176.094 -0.142 0.000 1.205 72 V CA -1.015 61.170 62.300 -0.192 0.000 0.940 72 V CB 2.241 33.953 31.823 -0.187 0.000 1.047 72 V HN 0.162 nan 8.190 nan 0.000 0.429 73 E N 5.728 125.847 120.200 -0.134 0.000 2.052 73 E HA 0.408 4.756 4.350 -0.004 0.000 0.283 73 E C -0.879 175.679 176.600 -0.070 0.000 1.071 73 E CA -0.046 56.300 56.400 -0.092 0.000 0.851 73 E CB 0.712 30.362 29.700 -0.083 0.000 1.066 73 E HN 0.669 nan 8.360 nan 0.000 0.396 74 L N 6.475 127.664 121.223 -0.056 0.000 2.325 74 L HA 0.334 4.672 4.340 -0.004 0.000 0.284 74 L C 0.143 176.989 176.870 -0.039 0.000 1.089 74 L CA -0.099 54.715 54.840 -0.043 0.000 0.836 74 L CB -0.071 41.966 42.059 -0.037 0.000 1.184 74 L HN 0.566 nan 8.230 nan 0.000 0.444 75 K N 1.967 122.352 120.400 -0.025 0.000 2.568 75 K HA 0.762 5.080 4.320 -0.004 0.000 0.273 75 K C 0.141 176.740 176.600 -0.002 0.000 0.951 75 K CA -0.348 55.928 56.287 -0.019 0.000 0.854 75 K CB 1.664 34.153 32.500 -0.018 0.000 1.424 75 K HN 0.473 nan 8.250 nan 0.000 0.427 76 G N 1.142 109.940 108.800 -0.004 0.000 2.583 76 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.292 76 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.292 76 G C -0.506 174.406 174.900 0.019 0.000 1.203 76 G CA 0.257 45.363 45.100 0.011 0.000 0.987 76 G HN 0.798 nan 8.290 nan 0.000 0.554 77 T N 1.447 116.034 114.554 0.055 0.000 2.727 77 T HA 0.476 4.824 4.350 -0.004 0.000 0.295 77 T C 0.301 175.062 174.700 0.101 0.000 0.915 77 T CA 0.019 62.173 62.100 0.090 0.000 1.066 77 T CB 1.091 70.052 68.868 0.155 0.000 0.891 77 T HN 0.752 nan 8.240 nan 0.000 0.516 78 V N 5.020 124.974 119.914 0.067 0.000 2.427 78 V HA 0.394 4.511 4.120 -0.004 0.000 0.286 78 V C 0.145 176.286 176.094 0.078 0.000 1.034 78 V CA -0.739 61.593 62.300 0.054 0.000 0.893 78 V CB 1.691 33.523 31.823 0.015 0.000 0.982 78 V HN 0.630 nan 8.190 nan 0.000 0.452 79 V N 3.386 123.332 119.914 0.053 0.000 2.417 79 V HA 0.425 4.543 4.120 -0.004 0.000 0.291 79 V C -0.469 175.619 176.094 -0.011 0.000 1.024 79 V CA -0.506 61.814 62.300 0.032 0.000 0.861 79 V CB 1.841 33.559 31.823 -0.175 0.000 0.985 79 V HN 0.901 nan 8.190 nan 0.000 0.436 80 D N 4.796 125.232 120.400 0.059 0.000 2.472 80 D HA 0.389 5.027 4.640 -0.004 0.000 0.234 80 D C -0.490 175.864 176.300 0.090 0.000 1.088 80 D CA -0.233 53.825 54.000 0.097 0.000 0.882 80 D CB 0.763 41.639 40.800 0.127 0.000 1.037 80 D HN 0.414 nan 8.370 nan 0.000 0.520 81 L N 2.908 124.128 121.223 -0.006 0.000 2.281 81 L HA 0.503 4.841 4.340 -0.004 0.000 0.285 81 L C 1.365 178.228 176.870 -0.011 0.000 1.074 81 L CA -0.554 54.264 54.840 -0.036 0.000 0.817 81 L CB 1.303 43.224 42.059 -0.229 0.000 1.168 81 L HN 0.669 nan 8.230 nan 0.000 0.434 82 G N 2.101 110.921 108.800 0.034 0.000 2.368 82 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.290 82 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.290 82 G C 0.718 175.613 174.900 -0.008 0.000 1.098 82 G CA 0.077 45.182 45.100 0.008 0.000 1.073 82 G HN 0.996 nan 8.290 nan 0.000 0.511 83 C N -0.604 118.733 119.300 0.060 0.000 2.481 83 C HA 0.510 4.968 4.460 -0.004 0.000 0.275 83 C C 2.718 177.743 174.990 0.058 0.000 1.419 83 C CA 0.799 59.867 59.018 0.085 0.000 1.773 83 C CB -1.170 26.695 27.740 0.208 0.000 1.862 83 C HN 2.473 nan 8.230 nan 0.000 0.530 84 G N 1.686 110.512 108.800 0.043 0.000 2.651 84 G HA2 -0.378 3.580 3.960 -0.004 0.000 0.315 84 G HA3 -0.378 3.580 3.960 -0.004 0.000 0.315 84 G C 1.029 175.938 174.900 0.015 0.000 1.258 84 G CA 0.930 46.047 45.100 0.028 0.000 1.002 84 G HN 0.595 nan 8.290 nan 0.000 0.551 85 R N 1.564 122.072 120.500 0.014 0.000 2.152 85 R HA 0.220 4.558 4.340 -0.004 0.000 0.232 85 R C 2.119 178.447 176.300 0.045 0.000 1.117 85 R CA 1.457 57.559 56.100 0.002 0.000 0.981 85 R CB -0.352 29.965 30.300 0.027 0.000 0.870 85 R HN 2.039 nan 8.270 nan 0.000 0.451 86 G N -0.374 108.519 108.800 0.156 0.000 2.135 86 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.183 86 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.183 86 G C 0.724 175.916 174.900 0.487 0.000 1.004 86 G CA 0.290 45.608 45.100 0.363 0.000 0.677 86 G HN 0.278 nan 8.290 nan 0.000 0.512 87 S N -0.825 115.109 115.700 0.390 0.000 2.368 87 S HA -0.091 4.376 4.470 -0.004 0.000 0.225 87 S C 1.919 176.852 174.600 0.556 0.000 1.030 87 S CA 1.873 60.343 58.200 0.450 0.000 0.999 87 S CB -0.222 63.178 63.200 0.334 0.000 0.844 87 S HN 0.583 nan 8.310 nan 0.000 0.459 88 W N 1.984 123.413 121.300 0.214 0.000 2.363 88 W HA 0.056 4.715 4.660 -0.003 0.000 0.296 88 W C 2.806 179.440 176.519 0.192 0.000 1.212 88 W CA 0.192 57.652 57.345 0.191 0.000 1.260 88 W CB -1.271 28.265 29.460 0.126 0.000 1.131 88 W HN 0.209 nan 8.180 nan 0.000 0.530 89 S N -1.099 114.816 115.700 0.359 0.000 2.368 89 S HA -0.186 4.282 4.470 -0.004 0.000 0.224 89 S C 1.606 176.218 174.600 0.020 0.000 1.029 89 S CA 1.231 59.482 58.200 0.085 0.000 0.988 89 S CB -0.603 62.535 63.200 -0.102 0.000 0.838 89 S HN 0.202 nan 8.310 nan 0.000 0.462 90 Y N -0.134 120.321 120.300 0.257 0.000 2.242 90 Y HA -0.065 4.483 4.550 -0.004 0.000 0.291 90 Y C 2.185 178.186 175.900 0.169 0.000 1.137 90 Y CA 0.752 58.979 58.100 0.211 0.000 1.181 90 Y CB -0.679 37.934 38.460 0.255 0.000 0.989 90 Y HN 0.322 nan 8.280 nan 0.000 0.527 91 Y N 0.188 120.644 120.300 0.261 0.000 2.114 91 Y HA -0.251 4.297 4.550 -0.003 0.000 0.284 91 Y C 2.496 178.437 175.900 0.069 0.000 1.143 91 Y CA 1.512 59.697 58.100 0.142 0.000 1.135 91 Y CB -0.776 37.731 38.460 0.078 0.000 0.980 91 Y HN 0.031 nan 8.280 nan 0.000 0.499 92 A N 0.604 123.460 122.820 0.060 0.000 1.917 92 A HA -0.204 4.114 4.320 -0.004 0.000 0.219 92 A C 2.376 179.882 177.584 -0.129 0.000 1.182 92 A CA 2.189 54.193 52.037 -0.056 0.000 0.633 92 A CB -1.604 17.408 19.000 0.021 0.000 0.819 92 A HN 0.643 nan 8.150 nan 0.000 0.448 93 A N 0.034 122.795 122.820 -0.098 0.000 2.070 93 A HA -0.008 4.310 4.320 -0.004 0.000 0.220 93 A C 2.270 179.752 177.584 -0.170 0.000 1.159 93 A CA 1.957 53.907 52.037 -0.144 0.000 0.656 93 A CB -0.727 18.186 19.000 -0.146 0.000 0.800 93 A HN 1.051 nan 8.150 nan 0.000 0.453 94 S N -1.072 114.559 115.700 -0.116 0.000 2.593 94 S HA 0.102 4.570 4.470 -0.004 0.000 0.217 94 S C 0.563 175.146 174.600 -0.028 0.000 0.966 94 S CA -0.296 57.901 58.200 -0.005 0.000 0.914 94 S CB -0.035 63.220 63.200 0.092 0.000 0.776 94 S HN 0.457 nan 8.310 nan 0.000 0.523 95 Q N 1.996 121.704 119.800 -0.153 0.000 2.235 95 Q HA 0.342 4.679 4.340 -0.004 0.000 0.250 95 Q C -1.726 174.241 176.000 -0.055 0.000 0.909 95 Q CA -2.352 53.371 55.803 -0.133 0.000 0.910 95 Q CB 1.032 29.650 28.738 -0.199 0.000 1.223 95 Q HN 0.170 nan 8.270 nan 0.000 0.432 96 P HA -0.107 nan 4.420 nan 0.000 0.219 96 P C 0.299 177.586 177.300 -0.021 0.000 1.150 96 P CA 1.170 64.268 63.100 -0.004 0.000 0.814 96 P CB 0.508 32.203 31.700 -0.007 0.000 0.787 97 N N -0.328 118.351 118.700 -0.034 0.000 2.422 97 N HA 0.031 4.769 4.740 -0.004 0.000 0.181 97 N C 0.364 175.851 175.510 -0.037 0.000 1.080 97 N CA 0.222 53.252 53.050 -0.032 0.000 0.893 97 N CB 0.270 38.738 38.487 -0.031 0.000 0.973 97 N HN 0.076 nan 8.380 nan 0.000 0.456 98 V N 1.784 121.667 119.914 -0.052 0.000 2.555 98 V HA 0.127 4.244 4.120 -0.004 0.000 0.286 98 V C 1.429 177.481 176.094 -0.070 0.000 1.044 98 V CA 0.022 62.286 62.300 -0.060 0.000 1.026 98 V CB 1.594 33.368 31.823 -0.081 0.000 0.981 98 V HN 0.090 nan 8.190 nan 0.000 0.480 99 R N 2.353 122.819 120.500 -0.058 0.000 2.167 99 R HA 0.200 4.538 4.340 -0.004 0.000 0.201 99 R C 0.274 176.522 176.300 -0.087 0.000 1.024 99 R CA 0.445 56.506 56.100 -0.066 0.000 1.053 99 R CB 0.555 30.832 30.300 -0.039 0.000 0.987 99 R HN 0.936 nan 8.270 nan 0.000 0.493 100 E N -0.591 119.564 120.200 -0.075 0.000 2.407 100 E HA 0.371 4.719 4.350 -0.004 0.000 0.279 100 E C -1.461 175.087 176.600 -0.087 0.000 1.012 100 E CA -0.922 55.419 56.400 -0.097 0.000 0.800 100 E CB 2.095 31.750 29.700 -0.075 0.000 1.276 100 E HN -0.233 nan 8.360 nan 0.000 0.452 101 V N 1.530 121.358 119.914 -0.142 0.000 2.483 101 V HA 0.382 4.500 4.120 -0.004 0.000 0.297 101 V C -0.719 175.256 176.094 -0.200 0.000 1.027 101 V CA -0.857 61.352 62.300 -0.152 0.000 0.855 101 V CB 1.561 33.251 31.823 -0.222 0.000 0.995 101 V HN 0.570 nan 8.190 nan 0.000 0.424 102 K N 3.809 124.158 120.400 -0.084 0.000 2.316 102 K HA 0.781 5.099 4.320 -0.004 0.000 0.267 102 K C -0.340 176.126 176.600 -0.222 0.000 1.025 102 K CA -0.242 55.977 56.287 -0.115 0.000 0.896 102 K CB 2.050 34.707 32.500 0.261 0.000 1.124 102 K HN 0.782 nan 8.250 nan 0.000 0.451 103 A N 3.606 126.091 122.820 -0.559 0.000 2.318 103 A HA 0.666 4.984 4.320 -0.004 0.000 0.324 103 A C -1.434 175.829 177.584 -0.535 0.000 1.170 103 A CA -0.567 51.238 52.037 -0.385 0.000 0.810 103 A CB 0.426 19.185 19.000 -0.402 0.000 1.198 103 A HN 0.642 nan 8.150 nan 0.000 0.484 104 Y N 0.184 120.538 120.300 0.090 0.000 2.457 104 Y HA 0.725 5.273 4.550 -0.004 0.000 0.343 104 Y C 0.433 176.377 175.900 0.073 0.000 0.994 104 Y CA -0.341 57.814 58.100 0.093 0.000 1.031 104 Y CB 2.846 41.352 38.460 0.076 0.000 1.246 104 Y HN 0.718 nan 8.280 nan 0.000 0.449 105 T N 2.356 117.030 114.554 0.200 0.000 2.840 105 T HA 0.347 4.695 4.350 -0.004 0.000 0.317 105 T C 0.426 175.164 174.700 0.064 0.000 1.401 105 T CA -0.540 61.627 62.100 0.113 0.000 1.028 105 T CB 1.124 70.046 68.868 0.091 0.000 1.317 105 T HN 0.703 nan 8.240 nan 0.000 0.495 106 L N 2.171 123.388 121.223 -0.009 0.000 1.976 106 L HA 0.106 4.444 4.340 -0.004 0.000 0.209 106 L C 2.222 179.052 176.870 -0.066 0.000 1.071 106 L CA 1.851 56.628 54.840 -0.104 0.000 0.746 106 L CB -0.754 41.093 42.059 -0.353 0.000 0.890 106 L HN 1.120 nan 8.230 nan 0.000 0.432 107 G N -0.147 108.640 108.800 -0.022 0.000 2.187 107 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.261 107 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.261 107 G C 0.440 175.360 174.900 0.034 0.000 1.000 107 G CA 0.661 45.782 45.100 0.035 0.000 0.718 107 G HN 0.492 nan 8.290 nan 0.000 0.519 108 T N -2.201 112.351 114.554 -0.003 0.000 2.771 108 T HA 0.622 4.970 4.350 -0.004 0.000 0.290 108 T C 0.880 175.655 174.700 0.125 0.000 1.005 108 T CA 0.252 62.368 62.100 0.026 0.000 0.944 108 T CB 1.119 69.968 68.868 -0.032 0.000 1.147 108 T HN 0.531 nan 8.240 nan 0.000 0.534 109 S N 0.527 116.290 115.700 0.105 0.000 2.673 109 S HA 0.372 4.840 4.470 -0.004 0.000 0.308 109 S C 1.519 176.201 174.600 0.137 0.000 1.246 109 S CA 0.912 59.172 58.200 0.099 0.000 1.077 109 S CB -0.974 62.264 63.200 0.063 0.000 0.814 109 S HN 1.659 nan 8.310 nan 0.000 0.503 110 G N 3.286 112.127 108.800 0.068 0.000 2.143 110 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.248 110 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.248 110 G C -0.120 174.714 174.900 -0.111 0.000 0.991 110 G CA -0.051 45.038 45.100 -0.018 0.000 0.689 110 G HN 0.804 nan 8.290 nan 0.000 0.522 111 H N 0.218 119.288 119.070 0.000 0.000 2.572 111 H HA 0.315 4.869 4.556 -0.004 0.000 0.359 111 H C -0.155 175.171 175.328 -0.004 0.000 1.134 111 H CA -0.885 55.163 56.048 -0.000 0.000 1.187 111 H CB 1.427 31.192 29.762 0.005 0.000 1.597 111 H HN 0.211 nan 8.280 nan 0.000 0.524 112 E N 2.479 122.737 120.200 0.096 0.000 2.452 112 E HA 0.022 4.370 4.350 -0.004 0.000 0.261 112 E C -0.174 176.451 176.600 0.043 0.000 0.987 112 E CA 0.433 56.860 56.400 0.046 0.000 0.926 112 E CB 0.966 30.681 29.700 0.025 0.000 0.934 112 E HN 0.423 nan 8.360 nan 0.000 0.452 113 K N 3.317 123.722 120.400 0.008 0.000 2.118 113 K HA 0.383 4.701 4.320 -0.004 0.000 0.254 113 K C -2.383 174.165 176.600 -0.086 0.000 0.961 113 K CA -1.976 54.297 56.287 -0.023 0.000 0.876 113 K CB 0.849 33.336 32.500 -0.022 0.000 1.077 113 K HN 0.161 nan 8.250 nan 0.000 0.440 114 P HA -0.002 nan 4.420 nan 0.000 0.266 114 P C -1.032 176.087 177.300 -0.302 0.000 1.195 114 P CA -0.039 62.818 63.100 -0.404 0.000 0.768 114 P CB 0.481 31.667 31.700 -0.857 0.000 0.838 115 R N 3.641 124.002 120.500 -0.230 0.000 2.247 115 R HA 0.313 4.651 4.340 -0.004 0.000 0.329 115 R C -0.529 175.738 176.300 -0.054 0.000 1.014 115 R CA -0.323 55.712 56.100 -0.107 0.000 0.907 115 R CB -0.377 29.895 30.300 -0.048 0.000 1.146 115 R HN 0.434 nan 8.270 nan 0.000 0.499 116 L N 5.752 126.941 121.223 -0.055 0.000 2.410 116 L HA 0.288 4.626 4.340 -0.004 0.000 0.273 116 L C 0.134 176.985 176.870 -0.031 0.000 1.144 116 L CA -0.387 54.489 54.840 0.061 0.000 0.863 116 L CB 0.495 42.571 42.059 0.028 0.000 1.140 116 L HN 0.434 nan 8.230 nan 0.000 0.463 117 V N 0.277 120.150 119.914 -0.067 0.000 3.141 117 V HA 0.393 4.510 4.120 -0.004 0.000 0.312 117 V C 0.086 176.062 176.094 -0.197 0.000 1.157 117 V CA -0.856 61.312 62.300 -0.220 0.000 1.041 117 V CB 2.101 33.713 31.823 -0.352 0.000 1.071 117 V HN 0.758 nan 8.190 nan 0.000 0.441 118 E N 0.816 120.888 120.200 -0.214 0.000 2.394 118 E HA 0.178 4.526 4.350 -0.004 0.000 0.191 118 E C 0.504 177.128 176.600 0.040 0.000 1.044 118 E CA 0.118 56.360 56.400 -0.264 0.000 0.939 118 E CB 0.085 29.642 29.700 -0.238 0.000 1.089 118 E HN 0.998 nan 8.360 nan 0.000 0.456 119 T N -1.610 113.007 114.554 0.105 0.000 2.813 119 T HA 0.069 4.417 4.350 -0.004 0.000 0.297 119 T C 0.189 175.136 174.700 0.411 0.000 1.036 119 T CA -0.781 61.444 62.100 0.210 0.000 1.044 119 T CB 0.596 69.524 68.868 0.101 0.000 0.993 119 T HN 0.083 nan 8.240 nan 0.000 0.535 120 F N 1.582 121.654 119.950 0.204 0.000 2.623 120 F HA 0.355 4.880 4.527 -0.004 0.000 0.383 120 F C 1.519 177.412 175.800 0.155 0.000 1.077 120 F CA 1.006 59.104 58.000 0.164 0.000 1.268 120 F CB -0.583 38.465 39.000 0.079 0.000 1.053 120 F HN 1.108 nan 8.300 nan 0.000 0.571 121 G N 6.084 114.469 108.800 -0.692 0.000 2.176 121 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.253 121 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.253 121 G C 1.123 175.860 174.900 -0.272 0.000 0.979 121 G CA 0.370 45.101 45.100 -0.615 0.000 0.641 121 G HN 1.093 nan 8.290 nan 0.000 0.530 122 W N 2.327 123.631 121.300 0.006 0.000 2.313 122 W HA -0.223 4.435 4.660 -0.004 0.000 0.293 122 W C 1.546 178.066 176.519 0.003 0.000 1.216 122 W CA 1.549 58.982 57.345 0.147 0.000 1.223 122 W CB -1.086 28.540 29.460 0.276 0.000 1.138 122 W HN 0.514 nan 8.180 nan 0.000 0.535 123 N N 1.717 119.729 118.700 -1.147 0.000 2.494 123 N HA -0.115 4.623 4.740 -0.004 0.000 0.182 123 N C 1.697 176.892 175.510 -0.526 0.000 1.076 123 N CA 1.011 53.370 53.050 -1.152 0.000 0.908 123 N CB -1.050 36.602 38.487 -1.392 0.000 0.967 123 N HN 0.338 nan 8.380 nan 0.000 0.449 124 L N 0.353 121.320 121.223 -0.426 0.000 2.492 124 L HA 0.253 4.591 4.340 -0.004 0.000 0.223 124 L C 0.603 177.312 176.870 -0.269 0.000 1.132 124 L CA 0.250 54.907 54.840 -0.305 0.000 0.850 124 L CB -0.126 41.758 42.059 -0.291 0.000 0.966 124 L HN 0.011 nan 8.230 nan 0.000 0.454 125 I N -0.454 119.941 120.570 -0.291 0.000 2.385 125 I HA 0.157 4.325 4.170 -0.004 0.000 0.294 125 I C -0.050 175.856 176.117 -0.350 0.000 0.988 125 I CA 0.004 61.052 61.300 -0.421 0.000 1.265 125 I CB 1.618 39.190 38.000 -0.714 0.000 1.388 125 I HN -0.175 nan 8.210 nan 0.000 0.480 126 T N 6.115 120.433 114.554 -0.393 0.000 2.788 126 T HA 0.462 4.810 4.350 -0.004 0.000 0.296 126 T C -0.470 173.976 174.700 -0.422 0.000 1.009 126 T CA -0.314 61.615 62.100 -0.284 0.000 0.949 126 T CB 0.123 68.876 68.868 -0.192 0.000 0.946 126 T HN 0.086 nan 8.240 nan 0.000 0.453 127 F N 2.680 122.546 119.950 -0.141 0.000 2.404 127 F HA 0.515 5.040 4.527 -0.004 0.000 0.345 127 F C 0.730 176.438 175.800 -0.152 0.000 1.110 127 F CA -0.850 57.052 58.000 -0.163 0.000 1.130 127 F CB 1.187 40.139 39.000 -0.079 0.000 1.129 127 F HN 0.255 nan 8.300 nan 0.000 0.500 128 K N 2.268 122.652 120.400 -0.026 0.000 2.559 128 K HA 0.454 4.772 4.320 -0.004 0.000 0.249 128 K C -0.660 176.006 176.600 0.110 0.000 0.958 128 K CA -0.238 56.068 56.287 0.032 0.000 0.901 128 K CB 0.948 33.468 32.500 0.034 0.000 1.124 128 K HN 0.650 nan 8.250 nan 0.000 0.437 129 S N 2.558 118.317 115.700 0.099 0.000 2.686 129 S HA 0.280 4.747 4.470 -0.004 0.000 0.270 129 S C -0.708 173.942 174.600 0.083 0.000 1.194 129 S CA -0.702 57.548 58.200 0.083 0.000 0.990 129 S CB 0.620 63.848 63.200 0.047 0.000 1.029 129 S HN 0.628 nan 8.310 nan 0.000 0.560 130 K N -0.765 119.668 120.400 0.055 0.000 3.150 130 K HA -0.125 4.193 4.320 -0.004 0.000 0.267 130 K C -1.341 175.295 176.600 0.060 0.000 1.028 130 K CA 0.217 56.528 56.287 0.040 0.000 0.753 130 K CB -2.505 30.017 32.500 0.037 0.000 1.288 130 K HN 0.353 nan 8.250 nan 0.000 0.473 131 V N 0.688 120.647 119.914 0.075 0.000 2.623 131 V HA 0.202 4.320 4.120 -0.004 0.000 0.304 131 V C -0.285 175.839 176.094 0.050 0.000 1.054 131 V CA -1.029 61.325 62.300 0.091 0.000 0.882 131 V CB 2.303 34.243 31.823 0.195 0.000 1.002 131 V HN 0.222 nan 8.190 nan 0.000 0.424 132 D N 3.351 123.765 120.400 0.023 0.000 2.380 132 D HA 0.192 4.830 4.640 -0.004 0.000 0.230 132 D C 1.039 177.349 176.300 0.017 0.000 1.154 132 D CA -0.157 53.846 54.000 0.004 0.000 0.859 132 D CB 1.881 42.677 40.800 -0.006 0.000 1.045 132 D HN 0.416 nan 8.370 nan 0.000 0.495 133 V N 2.219 122.146 119.914 0.021 0.000 2.759 133 V HA -0.130 3.988 4.120 -0.004 0.000 0.256 133 V C 1.933 178.054 176.094 0.046 0.000 1.080 133 V CA 1.910 64.224 62.300 0.023 0.000 1.101 133 V CB -1.411 30.412 31.823 -0.001 0.000 0.698 133 V HN 0.650 nan 8.190 nan 0.000 0.477 134 T N -2.535 112.037 114.554 0.030 0.000 3.051 134 T HA -0.043 4.305 4.350 -0.004 0.000 0.269 134 T C 1.372 176.090 174.700 0.030 0.000 1.127 134 T CA 1.091 63.212 62.100 0.035 0.000 1.107 134 T CB -0.341 68.538 68.868 0.018 0.000 0.898 134 T HN 0.535 nan 8.240 nan 0.000 0.517 135 K N 0.005 120.418 120.400 0.021 0.000 2.438 135 K HA 0.393 4.711 4.320 -0.004 0.000 0.205 135 K C 0.085 176.683 176.600 -0.004 0.000 1.033 135 K CA -0.210 56.080 56.287 0.005 0.000 1.089 135 K CB 0.537 33.038 32.500 0.001 0.000 0.857 135 K HN 0.451 nan 8.250 nan 0.000 0.522 136 M N 1.827 121.435 119.600 0.013 0.000 2.233 136 M HA 0.109 4.587 4.480 -0.004 0.000 0.355 136 M C -0.179 176.066 176.300 -0.092 0.000 1.191 136 M CA -0.412 54.882 55.300 -0.009 0.000 1.101 136 M CB 1.171 33.782 32.600 0.018 0.000 1.592 136 M HN -0.047 nan 8.290 nan 0.000 0.461 137 E N 5.994 126.105 120.200 -0.148 0.000 2.351 137 E HA 0.208 4.556 4.350 -0.004 0.000 0.266 137 E C -2.421 173.806 176.600 -0.621 0.000 1.031 137 E CA -1.163 55.060 56.400 -0.296 0.000 0.911 137 E CB 0.446 30.035 29.700 -0.186 0.000 0.986 137 E HN 0.253 nan 8.360 nan 0.000 0.446 138 P HA 0.126 nan 4.420 nan 0.000 0.269 138 P C -1.052 175.304 177.300 -1.573 0.000 1.209 138 P CA 0.089 61.852 63.100 -2.229 0.000 0.776 138 P CB 0.253 30.769 31.700 -1.974 0.000 0.876 139 F N -1.696 117.516 119.950 -1.231 0.000 2.790 139 F HA 0.512 5.037 4.527 -0.004 0.000 0.337 139 F C -0.254 175.479 175.800 -0.112 0.000 1.163 139 F CA -1.665 55.956 58.000 -0.633 0.000 0.997 139 F CB 0.271 39.136 39.000 -0.224 0.000 1.437 139 F HN 0.045 nan 8.300 nan 0.000 0.512 140 Q N 1.566 121.715 119.800 0.582 0.000 2.247 140 Q HA 0.456 4.793 4.340 -0.004 0.000 0.288 140 Q C -0.970 175.326 176.000 0.492 0.000 1.079 140 Q CA 0.602 56.708 55.803 0.506 0.000 0.932 140 Q CB 0.356 29.309 28.738 0.359 0.000 1.133 140 Q HN 0.981 nan 8.270 nan 0.000 0.377 141 A N 4.427 127.455 122.820 0.347 0.000 2.566 141 A HA 0.331 4.649 4.320 -0.004 0.000 0.297 141 A C -0.302 177.399 177.584 0.195 0.000 1.059 141 A CA -0.645 51.558 52.037 0.276 0.000 0.691 141 A CB 1.092 20.244 19.000 0.255 0.000 1.282 141 A HN 0.753 nan 8.150 nan 0.000 0.401 142 D N 0.673 121.159 120.400 0.142 0.000 2.346 142 D HA 0.087 4.725 4.640 -0.004 0.000 0.206 142 D C -0.139 176.210 176.300 0.082 0.000 1.001 142 D CA 1.371 55.431 54.000 0.099 0.000 0.871 142 D CB 0.611 41.452 40.800 0.069 0.000 0.943 142 D HN 0.512 nan 8.370 nan 0.000 0.518 143 T N 0.724 115.328 114.554 0.082 0.000 2.991 143 T HA 0.353 4.701 4.350 -0.004 0.000 0.303 143 T C -0.424 174.315 174.700 0.064 0.000 1.015 143 T CA -0.547 61.590 62.100 0.062 0.000 1.007 143 T CB 2.981 71.865 68.868 0.027 0.000 1.034 143 T HN -0.324 nan 8.240 nan 0.000 0.446 144 V N 4.872 124.837 119.914 0.084 0.000 2.357 144 V HA 0.483 4.601 4.120 -0.004 0.000 0.284 144 V C -0.313 175.827 176.094 0.076 0.000 1.018 144 V CA -0.718 61.590 62.300 0.012 0.000 0.841 144 V CB 1.004 32.824 31.823 -0.005 0.000 0.991 144 V HN 0.719 nan 8.190 nan 0.000 0.437 145 L N 4.463 125.727 121.223 0.069 0.000 2.325 145 L HA 0.733 5.071 4.340 -0.004 0.000 0.278 145 L C -0.455 176.544 176.870 0.215 0.000 1.023 145 L CA -0.362 54.629 54.840 0.251 0.000 0.811 145 L CB 1.879 44.156 42.059 0.364 0.000 1.249 145 L HN 0.706 nan 8.230 nan 0.000 0.431 146 C N 1.866 121.369 119.300 0.339 0.000 2.716 146 C HA 0.364 4.822 4.460 -0.004 0.000 0.366 146 C C -0.526 174.506 174.990 0.070 0.000 1.073 146 C CA -0.516 58.572 59.018 0.116 0.000 1.260 146 C CB 1.286 29.041 27.740 0.025 0.000 1.755 146 C HN 0.911 nan 8.230 nan 0.000 0.475 147 D N 4.323 124.595 120.400 -0.213 0.000 2.891 147 D HA 0.385 5.023 4.640 -0.004 0.000 0.312 147 D C 0.050 176.228 176.300 -0.203 0.000 1.354 147 D CA -0.018 53.752 54.000 -0.383 0.000 0.838 147 D CB -0.025 40.053 40.800 -1.204 0.000 1.117 147 D HN 0.646 nan 8.370 nan 0.000 0.473 148 I N 0.433 120.943 120.570 -0.100 0.000 2.428 148 I HA 0.549 4.717 4.170 -0.004 0.000 0.289 148 I C 0.742 176.832 176.117 -0.045 0.000 1.019 148 I CA -0.105 61.160 61.300 -0.058 0.000 1.351 148 I CB 1.578 39.559 38.000 -0.032 0.000 1.412 148 I HN 0.220 nan 8.210 nan 0.000 0.513 149 G N 5.120 113.904 108.800 -0.027 0.000 2.151 149 G HA2 0.002 3.960 3.960 -0.004 0.000 0.183 149 G HA3 0.002 3.960 3.960 -0.004 0.000 0.183 149 G C -1.198 173.702 174.900 -0.000 0.000 1.472 149 G CA -0.837 44.253 45.100 -0.018 0.000 1.060 149 G HN 0.666 nan 8.290 nan 0.000 0.641 150 E N 2.182 122.389 120.200 0.012 0.000 2.174 150 E HA 0.568 4.916 4.350 -0.004 0.000 0.282 150 E C 0.659 177.280 176.600 0.035 0.000 0.992 150 E CA -0.575 55.836 56.400 0.018 0.000 0.803 150 E CB 0.755 30.457 29.700 0.004 0.000 1.090 150 E HN 0.346 nan 8.360 nan 0.000 0.396 151 S N 4.056 119.792 115.700 0.061 0.000 2.558 151 S HA -0.016 4.452 4.470 -0.004 0.000 0.293 151 S C -0.043 174.594 174.600 0.062 0.000 1.292 151 S CA 0.087 58.343 58.200 0.092 0.000 1.063 151 S CB 0.189 63.472 63.200 0.139 0.000 0.831 151 S HN 0.542 nan 8.310 nan 0.000 0.499 152 N N 2.089 120.829 118.700 0.067 0.000 2.287 152 N HA 0.293 5.031 4.740 -0.004 0.000 0.289 152 N C -2.559 172.977 175.510 0.043 0.000 1.066 152 N CA -1.953 51.120 53.050 0.038 0.000 0.841 152 N CB 2.125 40.628 38.487 0.028 0.000 1.599 152 N HN 0.087 nan 8.380 nan 0.000 0.476 153 P HA -0.010 nan 4.420 nan 0.000 0.221 153 P C -0.149 177.159 177.300 0.013 0.000 1.145 153 P CA 1.221 64.320 63.100 -0.001 0.000 0.795 153 P CB 0.150 31.832 31.700 -0.030 0.000 0.775 154 T N -0.103 114.464 114.554 0.021 0.000 2.733 154 T HA 0.412 4.760 4.350 -0.004 0.000 0.294 154 T C 1.343 176.072 174.700 0.049 0.000 0.956 154 T CA -0.088 62.028 62.100 0.027 0.000 0.987 154 T CB 1.349 70.225 68.868 0.014 0.000 0.920 154 T HN -0.076 nan 8.240 nan 0.000 0.470 155 A N 3.419 126.285 122.820 0.077 0.000 1.972 155 A HA 0.083 4.400 4.320 -0.004 0.000 0.219 155 A C 2.459 180.063 177.584 0.033 0.000 1.169 155 A CA 1.572 53.672 52.037 0.106 0.000 0.635 155 A CB -0.746 18.383 19.000 0.216 0.000 0.810 155 A HN 0.874 nan 8.150 nan 0.000 0.446 156 A N -0.548 122.289 122.820 0.028 0.000 1.969 156 A HA 0.041 4.359 4.320 -0.004 0.000 0.218 156 A C 2.189 179.770 177.584 -0.006 0.000 1.169 156 A CA 1.639 53.678 52.037 0.004 0.000 0.635 156 A CB -0.777 18.228 19.000 0.010 0.000 0.810 156 A HN 0.358 nan 8.150 nan 0.000 0.445 157 V N 0.190 120.106 119.914 0.003 0.000 2.295 157 V HA -0.279 3.839 4.120 -0.004 0.000 0.246 157 V C 2.404 178.494 176.094 -0.007 0.000 1.049 157 V CA 2.302 64.602 62.300 0.000 0.000 1.024 157 V CB -0.867 30.961 31.823 0.007 0.000 0.648 157 V HN 0.641 nan 8.190 nan 0.000 0.447 158 E N 0.363 120.561 120.200 -0.004 0.000 2.077 158 E HA -0.208 4.139 4.350 -0.004 0.000 0.193 158 E C 2.362 178.926 176.600 -0.061 0.000 0.989 158 E CA 1.300 57.689 56.400 -0.018 0.000 0.800 158 E CB -0.383 29.319 29.700 0.004 0.000 0.746 158 E HN 0.592 nan 8.360 nan 0.000 0.452 159 A N 1.134 123.903 122.820 -0.084 0.000 1.892 159 A HA -0.243 4.075 4.320 -0.004 0.000 0.218 159 A C 2.380 179.923 177.584 -0.069 0.000 1.188 159 A CA 1.962 53.936 52.037 -0.105 0.000 0.631 159 A CB -0.618 18.321 19.000 -0.101 0.000 0.822 159 A HN 0.131 nan 8.150 nan 0.000 0.447 160 S N -0.684 114.989 115.700 -0.044 0.000 2.368 160 S HA -0.150 4.318 4.470 -0.004 0.000 0.225 160 S C 2.081 176.664 174.600 -0.029 0.000 1.030 160 S CA 1.468 59.650 58.200 -0.031 0.000 0.999 160 S CB -0.299 62.889 63.200 -0.018 0.000 0.844 160 S HN 0.630 nan 8.310 nan 0.000 0.459 161 R N 0.519 121.003 120.500 -0.026 0.000 2.092 161 R HA -0.025 4.312 4.340 -0.004 0.000 0.231 161 R C 2.450 178.731 176.300 -0.032 0.000 1.119 161 R CA 1.618 57.706 56.100 -0.020 0.000 0.970 161 R CB -0.791 29.503 30.300 -0.011 0.000 0.864 161 R HN 0.307 nan 8.270 nan 0.000 0.440 162 T N 1.733 116.257 114.554 -0.050 0.000 2.708 162 T HA -0.088 4.260 4.350 -0.004 0.000 0.266 162 T C 1.888 176.550 174.700 -0.062 0.000 1.037 162 T CA 1.032 63.092 62.100 -0.066 0.000 1.146 162 T CB -0.162 68.647 68.868 -0.099 0.000 0.865 162 T HN 0.119 nan 8.240 nan 0.000 0.435 163 L N 0.706 121.892 121.223 -0.061 0.000 2.042 163 L HA -0.160 4.177 4.340 -0.004 0.000 0.210 163 L C 2.924 179.772 176.870 -0.035 0.000 1.076 163 L CA 1.346 56.154 54.840 -0.053 0.000 0.749 163 L CB -1.159 40.871 42.059 -0.048 0.000 0.893 163 L HN 0.317 nan 8.230 nan 0.000 0.432 164 T N -0.481 114.057 114.554 -0.026 0.000 2.684 164 T HA -0.172 4.175 4.350 -0.004 0.000 0.267 164 T C 2.003 176.698 174.700 -0.008 0.000 1.036 164 T CA 1.456 63.548 62.100 -0.013 0.000 1.148 164 T CB -0.258 68.605 68.868 -0.008 0.000 0.863 164 T HN 0.065 nan 8.240 nan 0.000 0.436 165 V N 1.623 121.528 119.914 -0.016 0.000 2.255 165 V HA -0.155 3.963 4.120 -0.004 0.000 0.247 165 V C 2.531 178.618 176.094 -0.012 0.000 1.051 165 V CA 1.590 63.882 62.300 -0.013 0.000 1.018 165 V CB -0.745 31.066 31.823 -0.021 0.000 0.641 165 V HN 0.445 nan 8.190 nan 0.000 0.445 166 L N 0.235 121.438 121.223 -0.033 0.000 2.042 166 L HA -0.231 4.106 4.340 -0.004 0.000 0.210 166 L C 2.545 179.406 176.870 -0.015 0.000 1.076 166 L CA 2.120 56.930 54.840 -0.049 0.000 0.749 166 L CB -0.898 41.103 42.059 -0.097 0.000 0.893 166 L HN 0.504 nan 8.230 nan 0.000 0.432 167 N N 0.305 119.001 118.700 -0.006 0.000 2.104 167 N HA -0.169 4.569 4.740 -0.004 0.000 0.190 167 N C 1.810 177.346 175.510 0.044 0.000 1.024 167 N CA 1.608 54.668 53.050 0.016 0.000 0.853 167 N CB 0.162 38.653 38.487 0.007 0.000 1.008 167 N HN 0.100 nan 8.380 nan 0.000 0.424 168 V N 1.930 121.875 119.914 0.051 0.000 2.261 168 V HA -0.205 3.913 4.120 -0.004 0.000 0.246 168 V C 2.517 178.728 176.094 0.194 0.000 1.047 168 V CA 1.058 63.424 62.300 0.110 0.000 1.015 168 V CB -0.421 31.459 31.823 0.095 0.000 0.642 168 V HN 0.316 nan 8.190 nan 0.000 0.446 169 I N 0.335 120.965 120.570 0.100 0.000 2.208 169 I HA -0.200 3.968 4.170 -0.004 0.000 0.245 169 I C 2.601 178.737 176.117 0.032 0.000 1.097 169 I CA 1.599 62.938 61.300 0.064 0.000 1.363 169 I CB -1.447 36.545 38.000 -0.013 0.000 1.051 169 I HN 0.293 nan 8.210 nan 0.000 0.413 170 S N 0.548 116.265 115.700 0.029 0.000 2.387 170 S HA -0.201 4.267 4.470 -0.004 0.000 0.230 170 S C 2.061 176.690 174.600 0.048 0.000 1.035 170 S CA 1.272 59.507 58.200 0.059 0.000 1.014 170 S CB -0.237 63.083 63.200 0.200 0.000 0.836 170 S HN 0.441 nan 8.310 nan 0.000 0.466 171 R N -0.390 120.150 120.500 0.067 0.000 2.081 171 R HA -0.092 4.246 4.340 -0.004 0.000 0.235 171 R C 2.093 178.360 176.300 -0.054 0.000 1.131 171 R CA 1.572 57.674 56.100 0.003 0.000 0.960 171 R CB -0.307 29.955 30.300 -0.063 0.000 0.856 171 R HN 0.444 nan 8.270 nan 0.000 0.436 172 W N 1.002 122.225 121.300 -0.129 0.000 2.358 172 W HA -0.088 4.569 4.660 -0.004 0.000 0.303 172 W C 1.937 178.368 176.519 -0.147 0.000 1.208 172 W CA 0.864 58.121 57.345 -0.147 0.000 1.274 172 W CB -0.384 28.966 29.460 -0.183 0.000 1.138 172 W HN 0.012 nan 8.180 nan 0.000 0.515 173 L N -0.302 120.844 121.223 -0.128 0.000 2.093 173 L HA -0.176 4.162 4.340 -0.004 0.000 0.208 173 L C 2.333 179.027 176.870 -0.294 0.000 1.085 173 L CA 1.565 56.113 54.840 -0.486 0.000 0.755 173 L CB -0.928 40.233 42.059 -1.497 0.000 0.904 173 L HN 0.073 nan 8.230 nan 0.000 0.435 174 E N -0.134 120.012 120.200 -0.089 0.000 2.077 174 E HA -0.285 4.062 4.350 -0.004 0.000 0.193 174 E C 2.193 178.863 176.600 0.116 0.000 0.989 174 E CA 1.389 57.898 56.400 0.182 0.000 0.800 174 E CB -0.160 29.664 29.700 0.208 0.000 0.746 174 E HN 0.427 nan 8.360 nan 0.000 0.452 175 Y N 0.889 121.161 120.300 -0.047 0.000 2.242 175 Y HA -0.040 4.508 4.550 -0.004 0.000 0.291 175 Y C 0.510 176.399 175.900 -0.019 0.000 1.137 175 Y CA 1.120 59.180 58.100 -0.067 0.000 1.181 175 Y CB 0.424 38.773 38.460 -0.185 0.000 0.989 175 Y HN -0.044 nan 8.280 nan 0.000 0.527 176 N N 2.097 120.893 118.700 0.159 0.000 3.114 176 N HA 0.060 4.797 4.740 -0.004 0.000 0.289 176 N C -1.139 174.426 175.510 0.092 0.000 1.519 176 N CA -0.072 53.059 53.050 0.134 0.000 1.026 176 N CB 0.380 38.997 38.487 0.217 0.000 1.306 176 N HN 0.443 nan 8.380 nan 0.000 0.495 177 Q N -0.178 119.659 119.800 0.062 0.000 2.478 177 Q HA -0.043 4.295 4.340 -0.004 0.000 0.323 177 Q C 1.032 177.094 176.000 0.103 0.000 1.087 177 Q CA 0.989 56.848 55.803 0.093 0.000 1.056 177 Q CB 0.223 28.997 28.738 0.060 0.000 1.018 177 Q HN 0.768 nan 8.270 nan 0.000 0.387 178 G N 1.673 110.559 108.800 0.143 0.000 2.179 178 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.260 178 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.260 178 G C 0.469 175.441 174.900 0.120 0.000 0.977 178 G CA -0.016 45.162 45.100 0.130 0.000 0.641 178 G HN 0.928 nan 8.290 nan 0.000 0.533 179 C N 0.826 120.212 119.300 0.143 0.000 2.700 179 C HA 0.715 5.173 4.460 -0.004 0.000 0.397 179 C C 1.591 176.670 174.990 0.149 0.000 1.301 179 C CA -0.270 58.831 59.018 0.137 0.000 2.219 179 C CB 0.333 28.169 27.740 0.159 0.000 2.699 179 C HN 1.441 nan 8.230 nan 0.000 0.669 180 G N 1.239 110.067 108.800 0.048 0.000 2.539 180 G HA2 0.625 4.583 3.960 -0.004 0.000 0.258 180 G HA3 0.625 4.583 3.960 -0.004 0.000 0.258 180 G C -0.902 174.011 174.900 0.021 0.000 1.202 180 G CA -0.304 44.735 45.100 -0.101 0.000 0.851 180 G HN 1.327 nan 8.290 nan 0.000 0.556 181 F N -1.682 118.234 119.950 -0.058 0.000 2.678 181 F HA 0.635 5.160 4.527 -0.004 0.000 0.308 181 F C -0.998 174.780 175.800 -0.037 0.000 1.118 181 F CA -2.123 55.852 58.000 -0.041 0.000 0.959 181 F CB 1.068 40.045 39.000 -0.039 0.000 1.305 181 F HN 0.611 nan 8.300 nan 0.000 0.443 182 C N 3.120 122.588 119.300 0.279 0.000 2.727 182 C HA 0.836 5.294 4.460 -0.004 0.000 0.369 182 C C -1.788 173.486 174.990 0.474 0.000 1.067 182 C CA -0.368 58.814 59.018 0.273 0.000 1.273 182 C CB 0.414 28.179 27.740 0.042 0.000 1.778 182 C HN 0.881 nan 8.230 nan 0.000 0.467 183 V N 6.322 126.561 119.914 0.542 0.000 2.483 183 V HA 0.427 4.544 4.120 -0.004 0.000 0.297 183 V C 0.086 176.403 176.094 0.371 0.000 1.027 183 V CA -0.644 61.926 62.300 0.450 0.000 0.855 183 V CB 1.746 33.794 31.823 0.374 0.000 0.995 183 V HN 0.855 nan 8.190 nan 0.000 0.424 184 K N 3.238 123.774 120.400 0.226 0.000 2.451 184 K HA 0.312 4.629 4.320 -0.004 0.000 0.280 184 K C -0.798 175.704 176.600 -0.163 0.000 1.020 184 K CA 0.001 56.140 56.287 -0.247 0.000 1.008 184 K CB 0.735 33.131 32.500 -0.174 0.000 0.917 184 K HN 0.510 nan 8.250 nan 0.000 0.478 185 V N 7.543 127.308 119.914 -0.248 0.000 2.284 185 V HA 0.033 4.151 4.120 -0.004 0.000 0.274 185 V C 0.840 176.847 176.094 -0.146 0.000 1.023 185 V CA -0.570 61.649 62.300 -0.134 0.000 0.808 185 V CB 0.833 32.614 31.823 -0.070 0.000 1.035 185 V HN 0.824 nan 8.190 nan 0.000 0.445 186 L N 3.788 124.942 121.223 -0.115 0.000 2.017 186 L HA 0.099 4.437 4.340 -0.004 0.000 0.208 186 L C 1.145 177.977 176.870 -0.062 0.000 1.073 186 L CA 1.956 56.755 54.840 -0.069 0.000 0.745 186 L CB -0.094 41.941 42.059 -0.039 0.000 0.894 186 L HN 0.686 nan 8.230 nan 0.000 0.432 187 N N -0.355 118.254 118.700 -0.151 0.000 2.626 187 N HA 0.273 5.011 4.740 -0.004 0.000 0.249 187 N C -2.306 172.962 175.510 -0.403 0.000 1.021 187 N CA -2.215 50.627 53.050 -0.347 0.000 0.886 187 N CB 1.252 39.501 38.487 -0.398 0.000 1.149 187 N HN 0.107 nan 8.380 nan 0.000 0.517 188 P HA 0.055 nan 4.420 nan 0.000 0.255 188 P C 0.379 177.562 177.300 -0.195 0.000 1.248 188 P CA 0.322 63.305 63.100 -0.196 0.000 0.807 188 P CB -0.121 31.555 31.700 -0.042 0.000 1.150 189 Y N -1.648 118.517 120.300 -0.225 0.000 2.500 189 Y HA 0.355 4.903 4.550 -0.005 0.000 0.270 189 Y C 1.144 176.987 175.900 -0.094 0.000 1.134 189 Y CA -0.795 57.195 58.100 -0.184 0.000 1.293 189 Y CB -1.083 37.202 38.460 -0.292 0.000 1.063 189 Y HN -0.205 nan 8.280 nan 0.000 0.534 190 S N 0.510 116.026 115.700 -0.306 0.000 2.549 190 S HA -0.056 4.412 4.470 -0.004 0.000 0.286 190 S C 1.567 176.132 174.600 -0.060 0.000 1.314 190 S CA -0.076 58.040 58.200 -0.140 0.000 1.062 190 S CB 0.748 63.816 63.200 -0.220 0.000 0.865 190 S HN 0.645 nan 8.310 nan 0.000 0.498 191 C N 4.312 123.605 119.300 -0.011 0.000 2.413 191 C HA -0.111 4.347 4.460 -0.004 0.000 0.276 191 C C 2.275 177.247 174.990 -0.030 0.000 1.236 191 C CA 1.791 60.804 59.018 -0.009 0.000 1.735 191 C CB -1.786 25.957 27.740 0.005 0.000 2.031 191 C HN 1.062 nan 8.230 nan 0.000 0.474 192 D N 0.670 121.047 120.400 -0.038 0.000 2.149 192 D HA -0.127 4.511 4.640 -0.004 0.000 0.198 192 D C 1.980 178.242 176.300 -0.063 0.000 0.990 192 D CA 1.788 55.761 54.000 -0.045 0.000 0.839 192 D CB -0.952 39.823 40.800 -0.042 0.000 0.948 192 D HN 0.398 nan 8.370 nan 0.000 0.460 193 V N 0.587 120.450 119.914 -0.085 0.000 2.307 193 V HA -0.175 3.943 4.120 -0.004 0.000 0.245 193 V C 2.788 178.824 176.094 -0.096 0.000 1.045 193 V CA 1.151 63.388 62.300 -0.106 0.000 1.024 193 V CB -0.613 31.123 31.823 -0.144 0.000 0.651 193 V HN 0.197 nan 8.190 nan 0.000 0.449 194 L N -0.252 120.927 121.223 -0.073 0.000 2.012 194 L HA -0.234 4.104 4.340 -0.004 0.000 0.210 194 L C 2.649 179.489 176.870 -0.049 0.000 1.073 194 L CA 1.874 56.685 54.840 -0.049 0.000 0.748 194 L CB -0.617 41.431 42.059 -0.018 0.000 0.891 194 L HN 0.400 nan 8.230 nan 0.000 0.431 195 E N -0.164 120.009 120.200 -0.045 0.000 2.077 195 E HA -0.234 4.114 4.350 -0.004 0.000 0.193 195 E C 2.284 178.847 176.600 -0.062 0.000 0.989 195 E CA 1.106 57.480 56.400 -0.043 0.000 0.800 195 E CB -0.190 29.490 29.700 -0.033 0.000 0.746 195 E HN 0.526 nan 8.360 nan 0.000 0.452 196 A N 1.307 124.081 122.820 -0.077 0.000 1.908 196 A HA -0.180 4.138 4.320 -0.004 0.000 0.218 196 A C 2.208 179.700 177.584 -0.154 0.000 1.181 196 A CA 1.176 53.153 52.037 -0.100 0.000 0.627 196 A CB -0.642 18.298 19.000 -0.100 0.000 0.818 196 A HN 0.129 nan 8.150 nan 0.000 0.445 197 L N -1.170 119.944 121.223 -0.182 0.000 2.056 197 L HA -0.177 4.161 4.340 -0.004 0.000 0.207 197 L C 2.765 179.535 176.870 -0.166 0.000 1.078 197 L CA 0.912 55.582 54.840 -0.284 0.000 0.749 197 L CB -0.456 41.471 42.059 -0.221 0.000 0.901 197 L HN 0.310 nan 8.230 nan 0.000 0.433 198 M N -0.072 119.483 119.600 -0.075 0.000 2.159 198 M HA -0.223 4.255 4.480 -0.004 0.000 0.263 198 M C 2.269 178.549 176.300 -0.033 0.000 1.063 198 M CA 1.641 56.929 55.300 -0.020 0.000 1.110 198 M CB -0.988 31.605 32.600 -0.011 0.000 1.374 198 M HN 0.218 nan 8.290 nan 0.000 0.411 199 K N 0.264 120.624 120.400 -0.067 0.000 2.057 199 K HA -0.109 4.209 4.320 -0.004 0.000 0.206 199 K C 1.987 178.517 176.600 -0.116 0.000 1.050 199 K CA 1.234 57.471 56.287 -0.085 0.000 0.935 199 K CB -0.021 32.430 32.500 -0.081 0.000 0.715 199 K HN 0.217 nan 8.250 nan 0.000 0.439 200 M N 0.796 120.335 119.600 -0.102 0.000 2.117 200 M HA -0.206 4.272 4.480 -0.004 0.000 0.262 200 M C 2.536 178.947 176.300 0.185 0.000 1.065 200 M CA 1.749 57.055 55.300 0.010 0.000 1.114 200 M CB -0.242 32.256 32.600 -0.170 0.000 1.361 200 M HN 0.320 nan 8.290 nan 0.000 0.408 201 Q N 0.342 120.258 119.800 0.193 0.000 2.119 201 Q HA -0.163 4.175 4.340 -0.004 0.000 0.201 201 Q C 2.036 178.125 176.000 0.149 0.000 0.972 201 Q CA 1.669 57.671 55.803 0.333 0.000 0.847 201 Q CB -0.064 28.851 28.738 0.294 0.000 0.903 201 Q HN 0.538 nan 8.270 nan 0.000 0.433 202 A N 0.962 123.798 122.820 0.027 0.000 1.933 202 A HA -0.193 4.125 4.320 -0.004 0.000 0.218 202 A C 2.024 179.540 177.584 -0.114 0.000 1.175 202 A CA 1.537 53.554 52.037 -0.033 0.000 0.628 202 A CB -0.351 18.614 19.000 -0.058 0.000 0.814 202 A HN 0.365 nan 8.150 nan 0.000 0.444 203 R N -2.418 117.906 120.500 -0.294 0.000 2.100 203 R HA 0.106 4.444 4.340 -0.004 0.000 0.220 203 R C 0.734 176.749 176.300 -0.475 0.000 1.091 203 R CA 1.285 57.017 56.100 -0.614 0.000 0.986 203 R CB -0.081 29.431 30.300 -1.314 0.000 0.888 203 R HN 0.560 nan 8.270 nan 0.000 0.444 204 F N -0.822 119.219 119.950 0.152 0.000 2.746 204 F HA 0.397 4.921 4.527 -0.004 0.000 0.320 204 F C 1.200 177.175 175.800 0.291 0.000 1.097 204 F CA 0.121 58.243 58.000 0.205 0.000 1.195 204 F CB 0.472 39.562 39.000 0.151 0.000 1.056 204 F HN 0.162 nan 8.300 nan 0.000 0.562 205 G N 0.635 109.658 108.800 0.372 0.000 2.553 205 G HA2 0.286 4.244 3.960 -0.004 0.000 0.242 205 G HA3 0.286 4.244 3.960 -0.004 0.000 0.242 205 G C 0.463 175.578 174.900 0.360 0.000 1.277 205 G CA -0.194 45.083 45.100 0.295 0.000 0.910 205 G HN 1.364 nan 8.290 nan 0.000 0.576 206 G N -2.204 106.699 108.800 0.172 0.000 2.681 206 G HA2 0.555 4.513 3.960 -0.004 0.000 0.220 206 G HA3 0.555 4.513 3.960 -0.004 0.000 0.220 206 G C 0.989 175.954 174.900 0.108 0.000 1.353 206 G CA 0.727 45.835 45.100 0.013 0.000 0.872 206 G HN 2.986 nan 8.290 nan 0.000 0.557 207 G N -2.199 106.638 108.800 0.060 0.000 2.606 207 G HA2 0.731 4.689 3.960 -0.004 0.000 0.300 207 G HA3 0.731 4.689 3.960 -0.004 0.000 0.300 207 G C -1.907 173.162 174.900 0.282 0.000 1.360 207 G CA 0.134 45.355 45.100 0.202 0.000 0.783 207 G HN 1.763 nan 8.290 nan 0.000 0.484 208 L N 0.791 122.180 121.223 0.277 0.000 2.356 208 L HA 0.829 5.167 4.340 -0.004 0.000 0.277 208 L C -0.297 176.702 176.870 0.216 0.000 0.996 208 L CA -0.842 54.175 54.840 0.295 0.000 0.822 208 L CB 1.423 43.646 42.059 0.273 0.000 1.256 208 L HN 0.682 nan 8.230 nan 0.000 0.413 209 I N 1.091 121.803 120.570 0.237 0.000 2.785 209 I HA 0.723 4.891 4.170 -0.004 0.000 0.302 209 I C -0.845 175.399 176.117 0.213 0.000 1.069 209 I CA -1.125 60.305 61.300 0.217 0.000 1.045 209 I CB 2.014 40.163 38.000 0.248 0.000 1.236 209 I HN 0.654 nan 8.210 nan 0.000 0.429 210 R N 4.066 124.642 120.500 0.127 0.000 2.255 210 R HA 0.579 4.917 4.340 -0.004 0.000 0.326 210 R C -1.575 174.650 176.300 -0.125 0.000 0.986 210 R CA -0.483 55.638 56.100 0.035 0.000 0.847 210 R CB 1.337 31.615 30.300 -0.036 0.000 1.111 210 R HN 0.629 nan 8.270 nan 0.000 0.452 211 V N 8.462 128.259 119.914 -0.195 0.000 2.455 211 V HA 0.234 4.352 4.120 -0.004 0.000 0.273 211 V C -1.330 174.400 176.094 -0.606 0.000 1.045 211 V CA -1.340 60.549 62.300 -0.685 0.000 0.976 211 V CB 1.446 33.004 31.823 -0.442 0.000 0.993 211 V HN 0.877 nan 8.190 nan 0.000 0.475 212 P HA -0.065 nan 4.420 nan 0.000 0.226 212 P C 1.396 178.496 177.300 -0.332 0.000 1.153 212 P CA 0.849 63.686 63.100 -0.438 0.000 0.777 212 P CB 0.380 31.868 31.700 -0.352 0.000 0.794 213 L N -0.922 120.053 121.223 -0.413 0.000 2.291 213 L HA -0.017 4.321 4.340 -0.004 0.000 0.214 213 L C 1.209 177.992 176.870 -0.145 0.000 1.120 213 L CA 0.446 55.147 54.840 -0.233 0.000 0.799 213 L CB -0.735 41.194 42.059 -0.216 0.000 0.925 213 L HN -0.127 nan 8.230 nan 0.000 0.446 214 S N 0.355 115.969 115.700 -0.144 0.000 2.560 214 S HA 0.137 4.605 4.470 -0.004 0.000 0.284 214 S C 0.499 175.051 174.600 -0.080 0.000 1.327 214 S CA -0.337 57.829 58.200 -0.058 0.000 1.055 214 S CB 0.437 63.624 63.200 -0.021 0.000 0.868 214 S HN 0.205 nan 8.310 nan 0.000 0.506 215 R N 1.881 122.351 120.500 -0.050 0.000 2.679 215 R HA 0.158 4.496 4.340 -0.004 0.000 0.269 215 R C 0.868 177.102 176.300 -0.109 0.000 1.076 215 R CA -0.598 55.447 56.100 -0.091 0.000 1.160 215 R CB 0.203 30.461 30.300 -0.070 0.000 1.054 215 R HN 0.575 nan 8.270 nan 0.000 0.507 216 N N 0.404 118.964 118.700 -0.233 0.000 2.459 216 N HA -0.106 4.632 4.740 -0.004 0.000 0.181 216 N C 1.103 176.672 175.510 0.098 0.000 1.046 216 N CA 1.100 53.992 53.050 -0.263 0.000 0.904 216 N CB 0.003 38.002 38.487 -0.813 0.000 0.964 216 N HN 0.517 nan 8.380 nan 0.000 0.444 217 S N -1.315 114.419 115.700 0.057 0.000 2.607 217 S HA 0.032 4.500 4.470 -0.004 0.000 0.224 217 S C 0.858 175.786 174.600 0.545 0.000 0.969 217 S CA -0.147 58.241 58.200 0.314 0.000 0.927 217 S CB 0.056 63.227 63.200 -0.048 0.000 0.772 217 S HN 0.147 nan 8.310 nan 0.000 0.533 218 T N 0.283 115.086 114.554 0.415 0.000 2.893 218 T HA 0.303 4.651 4.350 -0.004 0.000 0.293 218 T C -0.429 174.335 174.700 0.107 0.000 1.027 218 T CA -0.682 61.648 62.100 0.384 0.000 0.988 218 T CB 1.286 70.284 68.868 0.218 0.000 1.043 218 T HN 0.263 nan 8.240 nan 0.000 0.461 219 H N 3.093 122.104 119.070 -0.100 0.000 2.538 219 H HA 0.207 4.761 4.556 -0.004 0.000 0.286 219 H C 0.583 175.842 175.328 -0.115 0.000 1.035 219 H CA -0.055 55.788 56.048 -0.342 0.000 1.169 219 H CB 0.289 29.800 29.762 -0.418 0.000 1.417 219 H HN 0.769 nan 8.280 nan 0.000 0.567 220 E N 0.955 121.196 120.200 0.068 0.000 2.529 220 E HA 0.060 4.408 4.350 -0.004 0.000 0.259 220 E C -0.511 176.069 176.600 -0.032 0.000 0.966 220 E CA 0.376 56.766 56.400 -0.016 0.000 0.937 220 E CB 0.868 30.541 29.700 -0.044 0.000 0.923 220 E HN 0.243 nan 8.360 nan 0.000 0.468 221 M N 2.178 121.716 119.600 -0.103 0.000 2.691 221 M HA 0.399 4.877 4.480 -0.004 0.000 0.293 221 M C -1.424 174.759 176.300 -0.195 0.000 1.259 221 M CA -0.965 54.325 55.300 -0.015 0.000 0.827 221 M CB 2.118 34.772 32.600 0.091 0.000 1.753 221 M HN 0.488 nan 8.290 nan 0.000 0.465 222 Y N 0.423 120.835 120.300 0.186 0.000 2.331 222 Y HA 0.429 4.977 4.550 -0.003 0.000 0.334 222 Y C -0.913 175.164 175.900 0.295 0.000 0.960 222 Y CA -0.540 57.703 58.100 0.239 0.000 1.130 222 Y CB 1.312 39.904 38.460 0.219 0.000 1.164 222 Y HN 0.418 nan 8.280 nan 0.000 0.458 223 F N 6.050 126.168 119.950 0.281 0.000 2.421 223 F HA 0.564 5.089 4.527 -0.003 0.000 0.358 223 F C -0.482 175.574 175.800 0.426 0.000 1.115 223 F CA -1.037 57.143 58.000 0.299 0.000 1.160 223 F CB 0.121 39.258 39.000 0.228 0.000 1.123 223 F HN 0.196 nan 8.300 nan 0.000 0.508 224 V N 2.931 122.772 119.914 -0.122 0.000 2.823 224 V HA 0.511 4.629 4.120 -0.004 0.000 0.312 224 V C 0.387 176.071 176.094 -0.684 0.000 1.072 224 V CA -0.073 62.072 62.300 -0.258 0.000 0.937 224 V CB 1.192 32.959 31.823 -0.092 0.000 1.013 224 V HN 0.757 nan 8.190 nan 0.000 0.430 225 S N 1.927 116.928 115.700 -1.166 0.000 2.446 225 S HA 0.084 4.552 4.470 -0.004 0.000 0.225 225 S C 1.662 175.962 174.600 -0.500 0.000 1.016 225 S CA 0.899 58.366 58.200 -1.222 0.000 0.943 225 S CB -0.258 62.083 63.200 -1.431 0.000 0.786 225 S HN 1.486 nan 8.310 nan 0.000 0.508 226 G N 0.921 109.505 108.800 -0.360 0.000 2.551 226 G HA2 0.334 4.292 3.960 -0.004 0.000 0.216 226 G HA3 0.334 4.292 3.960 -0.004 0.000 0.216 226 G C 0.437 175.254 174.900 -0.139 0.000 1.137 226 G CA -0.021 44.952 45.100 -0.212 0.000 0.798 226 G HN 0.513 nan 8.290 nan 0.000 0.536 227 I N 0.424 120.921 120.570 -0.123 0.000 2.406 227 I HA 0.329 4.497 4.170 -0.004 0.000 0.290 227 I C -0.761 175.341 176.117 -0.024 0.000 0.999 227 I CA -0.669 60.598 61.300 -0.055 0.000 1.124 227 I CB 2.393 40.380 38.000 -0.021 0.000 1.289 227 I HN -0.193 nan 8.210 nan 0.000 0.441 228 K N 6.017 126.419 120.400 0.002 0.000 2.367 228 K HA 0.394 4.711 4.320 -0.004 0.000 0.263 228 K C -0.906 175.726 176.600 0.054 0.000 1.000 228 K CA -0.653 55.657 56.287 0.037 0.000 0.891 228 K CB 0.983 33.503 32.500 0.033 0.000 1.117 228 K HN 0.624 nan 8.250 nan 0.000 0.443 229 N N 0.791 119.540 118.700 0.082 0.000 3.157 229 N HA 0.125 4.863 4.740 -0.004 0.000 0.291 229 N C -1.176 174.389 175.510 0.092 0.000 1.515 229 N CA -1.050 52.047 53.050 0.079 0.000 0.807 229 N CB 0.359 38.892 38.487 0.078 0.000 1.672 229 N HN 0.167 nan 8.380 nan 0.000 0.592 230 N N 0.280 119.027 118.700 0.078 0.000 2.482 230 N HA 0.241 4.978 4.740 -0.004 0.000 0.242 230 N C 0.687 176.248 175.510 0.085 0.000 1.100 230 N CA -0.269 52.825 53.050 0.073 0.000 0.946 230 N CB -0.505 38.015 38.487 0.056 0.000 1.227 230 N HN 0.666 nan 8.380 nan 0.000 0.508 231 I N 2.566 123.197 120.570 0.102 0.000 2.091 231 I HA -0.385 3.783 4.170 -0.004 0.000 0.239 231 I C 2.057 178.226 176.117 0.085 0.000 1.061 231 I CA 1.448 62.815 61.300 0.112 0.000 1.317 231 I CB -0.102 37.972 38.000 0.123 0.000 1.031 231 I HN 0.550 nan 8.210 nan 0.000 0.401 232 M N 0.203 119.843 119.600 0.066 0.000 2.108 232 M HA -0.141 4.337 4.480 -0.004 0.000 0.261 232 M C 2.378 178.713 176.300 0.058 0.000 1.066 232 M CA 2.113 57.446 55.300 0.056 0.000 1.107 232 M CB -0.927 31.699 32.600 0.042 0.000 1.356 232 M HN 0.399 nan 8.290 nan 0.000 0.406 233 G N -0.019 108.814 108.800 0.054 0.000 2.418 233 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.217 233 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.217 233 G C 1.252 176.185 174.900 0.054 0.000 1.158 233 G CA 1.372 46.501 45.100 0.049 0.000 0.771 233 G HN 0.449 nan 8.290 nan 0.000 0.545 234 N N -0.440 118.300 118.700 0.066 0.000 2.142 234 N HA -0.074 4.663 4.740 -0.004 0.000 0.186 234 N C 2.272 177.830 175.510 0.079 0.000 1.023 234 N CA 1.039 54.131 53.050 0.070 0.000 0.852 234 N CB -0.040 38.501 38.487 0.089 0.000 0.998 234 N HN 0.149 nan 8.380 nan 0.000 0.424 235 V N 0.157 120.131 119.914 0.099 0.000 2.287 235 V HA -0.248 3.870 4.120 -0.004 0.000 0.248 235 V C 2.063 178.242 176.094 0.141 0.000 1.053 235 V CA 1.859 64.247 62.300 0.146 0.000 1.027 235 V CB -0.848 31.048 31.823 0.122 0.000 0.646 235 V HN 0.419 nan 8.190 nan 0.000 0.447 236 T N 0.212 114.818 114.554 0.087 0.000 2.788 236 T HA -0.137 4.211 4.350 -0.004 0.000 0.268 236 T C 2.030 176.753 174.700 0.039 0.000 1.044 236 T CA 1.532 63.670 62.100 0.063 0.000 1.139 236 T CB -0.390 68.505 68.868 0.045 0.000 0.867 236 T HN 0.575 nan 8.240 nan 0.000 0.454 237 A N 0.872 123.710 122.820 0.029 0.000 1.933 237 A HA -0.034 4.284 4.320 -0.004 0.000 0.218 237 A C 2.557 180.120 177.584 -0.034 0.000 1.175 237 A CA 1.242 53.280 52.037 0.002 0.000 0.628 237 A CB -0.899 18.105 19.000 0.007 0.000 0.814 237 A HN 0.365 nan 8.150 nan 0.000 0.444 238 V N -0.097 119.791 119.914 -0.044 0.000 2.307 238 V HA -0.214 3.904 4.120 -0.004 0.000 0.245 238 V C 2.781 178.717 176.094 -0.263 0.000 1.045 238 V CA 2.259 64.456 62.300 -0.173 0.000 1.024 238 V CB -0.882 30.813 31.823 -0.215 0.000 0.651 238 V HN 0.561 nan 8.190 nan 0.000 0.449 239 S N -0.232 115.415 115.700 -0.087 0.000 2.365 239 S HA -0.230 4.238 4.470 -0.004 0.000 0.225 239 S C 2.087 176.659 174.600 -0.047 0.000 1.039 239 S CA 1.605 59.786 58.200 -0.032 0.000 1.033 239 S CB -0.356 62.904 63.200 0.099 0.000 0.887 239 S HN 0.521 nan 8.310 nan 0.000 0.447 240 R N 0.907 121.393 120.500 -0.023 0.000 2.092 240 R HA -0.088 4.250 4.340 -0.004 0.000 0.231 240 R C 2.651 178.936 176.300 -0.024 0.000 1.119 240 R CA 1.154 57.248 56.100 -0.010 0.000 0.970 240 R CB -0.405 29.891 30.300 -0.005 0.000 0.864 240 R HN 0.544 nan 8.270 nan 0.000 0.440 241 Q N 1.153 120.916 119.800 -0.062 0.000 2.050 241 Q HA -0.149 4.188 4.340 -0.004 0.000 0.202 241 Q C 2.147 178.124 176.000 -0.040 0.000 0.980 241 Q CA 1.362 57.121 55.803 -0.073 0.000 0.840 241 Q CB -0.021 28.652 28.738 -0.109 0.000 0.898 241 Q HN 0.344 nan 8.270 nan 0.000 0.424 242 L N 0.430 121.607 121.223 -0.076 0.000 2.093 242 L HA -0.184 4.154 4.340 -0.004 0.000 0.208 242 L C 2.481 179.516 176.870 0.274 0.000 1.085 242 L CA 0.636 55.506 54.840 0.050 0.000 0.755 242 L CB -0.365 41.543 42.059 -0.251 0.000 0.904 242 L HN 0.300 nan 8.230 nan 0.000 0.435 243 L N -0.055 121.274 121.223 0.177 0.000 2.027 243 L HA -0.221 4.116 4.340 -0.004 0.000 0.206 243 L C 2.754 179.692 176.870 0.114 0.000 1.074 243 L CA 1.326 56.267 54.840 0.169 0.000 0.745 243 L CB -0.542 41.585 42.059 0.112 0.000 0.898 243 L HN 0.250 nan 8.230 nan 0.000 0.433 244 K N 0.658 121.103 120.400 0.075 0.000 2.063 244 K HA -0.217 4.101 4.320 -0.004 0.000 0.208 244 K C 2.238 178.895 176.600 0.095 0.000 1.048 244 K CA 1.532 57.849 56.287 0.051 0.000 0.928 244 K CB -0.036 32.465 32.500 0.001 0.000 0.713 244 K HN 0.212 nan 8.250 nan 0.000 0.442 245 R N -0.118 120.472 120.500 0.151 0.000 2.193 245 R HA -0.052 4.286 4.340 -0.004 0.000 0.229 245 R C 2.267 178.790 176.300 0.371 0.000 1.110 245 R CA 1.290 57.545 56.100 0.259 0.000 0.988 245 R CB -0.114 30.346 30.300 0.267 0.000 0.871 245 R HN 0.339 nan 8.270 nan 0.000 0.458 246 M N 0.429 120.198 119.600 0.282 0.000 2.447 246 M HA -0.009 4.469 4.480 -0.004 0.000 0.264 246 M C 0.127 176.443 176.300 0.026 0.000 1.095 246 M CA 0.798 56.114 55.300 0.027 0.000 1.125 246 M CB 0.405 32.817 32.600 -0.312 0.000 1.389 246 M HN 0.076 nan 8.290 nan 0.000 0.459 247 E N 0.000 120.235 120.200 0.059 0.000 2.725 247 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 247 E CA 0.000 56.425 56.400 0.042 0.000 0.976 247 E CB 0.000 29.724 29.700 0.040 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440