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 3bo6_1_A DATA FIRST_RESID 22 DATA SEQUENCE GPPQMSATNE DLKTNFHSLH NQMRQMPMSH FREALDAPDY SGMRQSGFFA DATA SEQUENCE MSQGFQLESH GGDVFMHAHR ENPQCKGDFA GDKFHISVQR EQVPQAFQAL DATA SEQUENCE SGLLFSVDSP IDKWKVTDME RVDQQSRVAV GAQFTLYVKP DQENSQYSAS DATA SEQUENCE SLHNTRQFIE CLESRLSESG LMPGQYPESD VHPENWKYVS YRNELRSGRD DATA SEQUENCE GGEMQSQALR EEPFYRLMAE 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 22 G C 0.000 174.900 174.900 0.000 0.000 0.946 22 G CA 0.000 45.100 45.100 0.001 0.000 0.502 23 P HA 0.533 nan 4.420 nan 0.000 0.274 23 P C -2.394 174.906 177.300 -0.001 0.000 1.260 23 P CA -0.822 62.278 63.100 -0.001 0.000 0.793 23 P CB -0.329 31.370 31.700 -0.000 0.000 1.048 24 P HA 0.105 nan 4.420 nan 0.000 0.268 24 P C -0.636 176.663 177.300 -0.002 0.000 1.208 24 P CA -0.238 62.861 63.100 -0.002 0.000 0.777 24 P CB 0.250 31.950 31.700 -0.001 0.000 0.875 25 Q N 2.064 121.862 119.800 -0.004 0.000 2.244 25 Q HA 0.139 4.479 4.340 -0.001 0.000 0.278 25 Q C -0.280 175.716 176.000 -0.007 0.000 1.093 25 Q CA 0.614 56.413 55.803 -0.007 0.000 0.916 25 Q CB -0.049 28.683 28.738 -0.011 0.000 1.159 25 Q HN 0.364 nan 8.270 nan 0.000 0.384 26 M N 2.934 122.532 119.600 -0.004 0.000 2.241 26 M HA 0.271 4.751 4.480 -0.001 0.000 0.335 26 M C -0.626 175.671 176.300 -0.006 0.000 1.122 26 M CA 0.224 55.524 55.300 -0.001 0.000 1.164 26 M CB 0.772 33.374 32.600 0.002 0.000 1.459 26 M HN 0.879 nan 8.290 nan 0.000 0.461 27 S N 2.273 117.972 115.700 -0.002 0.000 2.541 27 S HA 0.682 5.151 4.470 -0.001 0.000 0.280 27 S C 0.203 174.807 174.600 0.007 0.000 1.112 27 S CA -0.480 57.715 58.200 -0.009 0.000 0.925 27 S CB 1.629 64.812 63.200 -0.028 0.000 1.067 27 S HN 0.815 nan 8.310 nan 0.000 0.479 28 A N 2.388 125.209 122.820 0.001 0.000 1.933 28 A HA 0.017 4.336 4.320 -0.001 0.000 0.218 28 A C 2.043 179.643 177.584 0.026 0.000 1.175 28 A CA 2.288 54.332 52.037 0.011 0.000 0.628 28 A CB -1.750 17.251 19.000 0.002 0.000 0.814 28 A HN 0.910 nan 8.150 nan 0.000 0.444 29 T N 0.315 114.876 114.554 0.012 0.000 2.684 29 T HA -0.190 4.159 4.350 -0.001 0.000 0.267 29 T C 1.963 176.740 174.700 0.127 0.000 1.036 29 T CA 1.791 63.914 62.100 0.038 0.000 1.148 29 T CB -0.434 68.418 68.868 -0.026 0.000 0.863 29 T HN 0.645 nan 8.240 nan 0.000 0.436 30 N N 0.658 119.421 118.700 0.105 0.000 2.142 30 N HA -0.100 4.639 4.740 -0.001 0.000 0.186 30 N C 1.860 177.432 175.510 0.104 0.000 1.023 30 N CA 0.968 54.094 53.050 0.126 0.000 0.852 30 N CB -0.103 38.436 38.487 0.087 0.000 0.998 30 N HN 0.208 nan 8.380 nan 0.000 0.424 31 E N 0.276 120.519 120.200 0.072 0.000 2.110 31 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 31 E C 1.319 177.969 176.600 0.083 0.000 0.988 31 E CA 1.024 57.462 56.400 0.062 0.000 0.804 31 E CB -0.522 29.204 29.700 0.042 0.000 0.745 31 E HN 0.600 nan 8.360 nan 0.000 0.458 32 D N 0.364 120.822 120.400 0.096 0.000 2.117 32 D HA -0.103 4.536 4.640 -0.001 0.000 0.198 32 D C 2.101 178.495 176.300 0.156 0.000 0.982 32 D CA 0.706 54.773 54.000 0.112 0.000 0.828 32 D CB -0.051 40.812 40.800 0.106 0.000 0.967 32 D HN 0.068 nan 8.370 nan 0.000 0.464 33 L N -0.057 121.284 121.223 0.196 0.000 2.083 33 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 33 L C 2.529 179.546 176.870 0.244 0.000 1.083 33 L CA 1.177 56.166 54.840 0.248 0.000 0.752 33 L CB -0.377 41.851 42.059 0.281 0.000 0.899 33 L HN 0.064 nan 8.230 nan 0.000 0.433 34 K N -0.576 119.916 120.400 0.152 0.000 2.025 34 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 34 K C 2.083 178.768 176.600 0.141 0.000 1.049 34 K CA 1.819 58.165 56.287 0.097 0.000 0.933 34 K CB -0.305 32.215 32.500 0.035 0.000 0.714 34 K HN 0.220 nan 8.250 nan 0.000 0.438 35 T N 1.452 116.079 114.554 0.122 0.000 2.759 35 T HA -0.081 4.269 4.350 -0.001 0.000 0.269 35 T C 1.204 175.990 174.700 0.144 0.000 1.042 35 T CA 1.196 63.363 62.100 0.112 0.000 1.140 35 T CB -0.084 68.836 68.868 0.086 0.000 0.864 35 T HN 0.205 nan 8.240 nan 0.000 0.455 36 N N -0.016 118.788 118.700 0.174 0.000 2.204 36 N HA 0.196 4.935 4.740 -0.001 0.000 0.219 36 N C 0.867 176.501 175.510 0.206 0.000 1.151 36 N CA -0.167 52.981 53.050 0.162 0.000 0.867 36 N CB 0.160 38.720 38.487 0.123 0.000 1.043 36 N HN 0.238 nan 8.380 nan 0.000 0.516 37 F N 2.644 122.662 119.950 0.114 0.000 2.043 37 F HA -0.274 4.262 4.527 0.014 0.000 0.297 37 F C 2.568 178.476 175.800 0.181 0.000 1.121 37 F CA 1.874 59.962 58.000 0.147 0.000 1.199 37 F CB -0.390 38.700 39.000 0.150 0.000 0.968 37 F HN 0.261 nan 8.300 nan 0.000 0.478 38 H N -1.013 118.123 119.070 0.110 0.000 2.319 38 H HA -0.190 4.364 4.556 -0.003 0.000 0.297 38 H C 2.521 177.650 175.328 -0.330 0.000 1.097 38 H CA 1.877 57.853 56.048 -0.120 0.000 1.285 38 H CB -0.503 29.265 29.762 0.009 0.000 1.368 38 H HN 0.413 nan 8.280 nan 0.000 0.495 39 S N -0.106 115.509 115.700 -0.141 0.000 2.368 39 S HA -0.094 4.375 4.470 -0.001 0.000 0.225 39 S C 2.537 176.990 174.600 -0.245 0.000 1.030 39 S CA 1.108 59.197 58.200 -0.185 0.000 0.999 39 S CB -0.314 62.869 63.200 -0.027 0.000 0.844 39 S HN 0.392 nan 8.310 nan 0.000 0.459 40 L N 0.869 121.990 121.223 -0.170 0.000 1.994 40 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 40 L C 2.590 179.341 176.870 -0.197 0.000 1.071 40 L CA 2.097 56.862 54.840 -0.124 0.000 0.745 40 L CB -0.938 41.106 42.059 -0.024 0.000 0.892 40 L HN 0.643 nan 8.230 nan 0.000 0.431 41 H N -1.795 117.068 119.070 -0.346 0.000 2.423 41 H HA -0.050 4.505 4.556 -0.001 0.000 0.297 41 H C 1.896 177.058 175.328 -0.278 0.000 1.075 41 H CA 1.316 57.158 56.048 -0.343 0.000 1.342 41 H CB -0.390 29.077 29.762 -0.492 0.000 1.395 41 H HN 0.238 nan 8.280 nan 0.000 0.530 42 N N 0.685 118.945 118.700 -0.732 0.000 2.216 42 N HA -0.126 4.613 4.740 -0.001 0.000 0.183 42 N C 1.771 177.116 175.510 -0.274 0.000 1.017 42 N CA 1.214 53.965 53.050 -0.498 0.000 0.861 42 N CB -0.063 38.031 38.487 -0.656 0.000 0.986 42 N HN 0.626 nan 8.380 nan 0.000 0.428 43 Q N 0.501 120.157 119.800 -0.240 0.000 2.050 43 Q HA -0.023 4.317 4.340 -0.001 0.000 0.202 43 Q C 2.132 178.040 176.000 -0.154 0.000 0.980 43 Q CA 1.217 56.924 55.803 -0.159 0.000 0.840 43 Q CB -0.105 28.563 28.738 -0.116 0.000 0.898 43 Q HN 0.365 nan 8.270 nan 0.000 0.424 44 M N -0.079 119.442 119.600 -0.132 0.000 2.108 44 M HA -0.203 4.276 4.480 -0.001 0.000 0.261 44 M C 2.083 178.296 176.300 -0.144 0.000 1.066 44 M CA 1.497 56.728 55.300 -0.115 0.000 1.107 44 M CB -0.207 32.391 32.600 -0.003 0.000 1.356 44 M HN 0.069 nan 8.290 nan 0.000 0.406 45 R N 0.022 120.461 120.500 -0.101 0.000 2.237 45 R HA -0.116 4.223 4.340 -0.001 0.000 0.219 45 R C 1.778 178.018 176.300 -0.100 0.000 1.080 45 R CA 0.972 57.029 56.100 -0.073 0.000 0.995 45 R CB -0.088 30.181 30.300 -0.050 0.000 0.875 45 R HN 0.572 nan 8.270 nan 0.000 0.462 46 Q N -0.591 119.128 119.800 -0.136 0.000 2.425 46 Q HA 0.102 4.442 4.340 -0.001 0.000 0.204 46 Q C 0.161 176.066 176.000 -0.159 0.000 0.933 46 Q CA 0.248 55.976 55.803 -0.124 0.000 0.939 46 Q CB 0.393 29.064 28.738 -0.111 0.000 1.044 46 Q HN 0.255 nan 8.270 nan 0.000 0.513 47 M N 2.186 121.618 119.600 -0.279 0.000 2.249 47 M HA 0.264 4.744 4.480 -0.001 0.000 0.351 47 M C -2.079 174.073 176.300 -0.246 0.000 1.180 47 M CA -1.881 53.191 55.300 -0.380 0.000 1.127 47 M CB 0.622 32.731 32.600 -0.819 0.000 1.546 47 M HN -0.116 nan 8.290 nan 0.000 0.461 48 P HA 0.265 nan 4.420 nan 0.000 0.279 48 P C -0.793 176.602 177.300 0.158 0.000 1.276 48 P CA -0.534 62.578 63.100 0.020 0.000 0.801 48 P CB 0.530 32.231 31.700 0.001 0.000 1.127 49 M N 0.189 119.857 119.600 0.113 0.000 2.246 49 M HA 0.019 4.498 4.480 -0.001 0.000 0.327 49 M C 0.877 177.203 176.300 0.043 0.000 1.090 49 M CA 0.771 56.126 55.300 0.092 0.000 1.087 49 M CB -0.327 32.294 32.600 0.036 0.000 1.587 49 M HN 0.302 nan 8.290 nan 0.000 0.444 50 S N 0.632 116.283 115.700 -0.081 0.000 2.608 50 S HA 0.132 4.602 4.470 -0.001 0.000 0.261 50 S C -0.279 174.098 174.600 -0.371 0.000 1.314 50 S CA -0.492 57.518 58.200 -0.318 0.000 0.992 50 S CB 0.381 63.182 63.200 -0.665 0.000 0.935 50 S HN 0.627 nan 8.310 nan 0.000 0.564 51 H N 0.905 119.619 119.070 -0.595 0.000 2.991 51 H HA 0.341 4.896 4.556 -0.001 0.000 0.304 51 H C -1.939 173.158 175.328 -0.386 0.000 1.040 51 H CA -0.609 55.223 56.048 -0.360 0.000 1.410 51 H CB -0.088 29.573 29.762 -0.169 0.000 1.529 51 H HN 0.385 nan 8.280 nan 0.000 0.509 52 F N 4.257 124.148 119.950 -0.097 0.000 2.332 52 F HA 0.403 4.929 4.527 -0.002 0.000 0.368 52 F C 0.871 176.613 175.800 -0.097 0.000 1.110 52 F CA -0.753 57.239 58.000 -0.014 0.000 1.087 52 F CB 0.794 39.831 39.000 0.061 0.000 1.235 52 F HN 0.284 nan 8.300 nan 0.000 0.470 53 R N 2.894 123.475 120.500 0.134 0.000 2.288 53 R HA 0.140 4.479 4.340 -0.001 0.000 0.330 53 R C 0.029 176.397 176.300 0.113 0.000 1.069 53 R CA -0.224 55.927 56.100 0.084 0.000 0.941 53 R CB 0.309 30.687 30.300 0.131 0.000 0.998 53 R HN 0.641 nan 8.270 nan 0.000 0.452 54 E N 1.574 121.813 120.200 0.065 0.000 2.392 54 E HA 0.090 4.439 4.350 -0.001 0.000 0.264 54 E C -0.185 176.458 176.600 0.072 0.000 1.024 54 E CA -0.300 56.135 56.400 0.059 0.000 0.903 54 E CB 0.855 30.559 29.700 0.007 0.000 0.963 54 E HN 0.562 nan 8.360 nan 0.000 0.432 55 A N 3.949 126.826 122.820 0.094 0.000 2.454 55 A HA 0.207 4.526 4.320 -0.001 0.000 0.260 55 A C 0.039 177.650 177.584 0.045 0.000 1.106 55 A CA -0.642 51.452 52.037 0.093 0.000 0.780 55 A CB -0.031 19.060 19.000 0.151 0.000 1.044 55 A HN 0.440 nan 8.150 nan 0.000 0.498 56 L N 0.695 121.938 121.223 0.032 0.000 2.399 56 L HA 0.661 5.000 4.340 -0.001 0.000 0.266 56 L C 0.221 177.087 176.870 -0.007 0.000 1.114 56 L CA 0.162 55.008 54.840 0.011 0.000 0.804 56 L CB 0.108 42.175 42.059 0.014 0.000 1.146 56 L HN 0.909 nan 8.230 nan 0.000 0.451 57 D N -0.125 120.263 120.400 -0.021 0.000 3.091 57 D HA -0.126 4.513 4.640 -0.001 0.000 0.216 57 D C 0.162 176.404 176.300 -0.096 0.000 1.129 57 D CA 1.169 55.146 54.000 -0.039 0.000 0.913 57 D CB -0.963 39.823 40.800 -0.024 0.000 1.101 57 D HN 1.254 nan 8.370 nan 0.000 0.426 58 A N -0.142 122.598 122.820 -0.134 0.000 2.346 58 A HA 0.619 4.938 4.320 -0.001 0.000 0.252 58 A C -1.876 175.591 177.584 -0.194 0.000 1.089 58 A CA -0.662 51.179 52.037 -0.326 0.000 0.797 58 A CB 0.206 18.999 19.000 -0.344 0.000 1.047 58 A HN 0.211 nan 8.150 nan 0.000 0.494 59 P HA 0.212 nan 4.420 nan 0.000 0.270 59 P C -0.770 176.657 177.300 0.213 0.000 1.223 59 P CA -0.192 62.904 63.100 -0.007 0.000 0.785 59 P CB 0.416 32.130 31.700 0.023 0.000 0.923 60 D N -0.064 120.424 120.400 0.148 0.000 2.466 60 D HA 0.012 4.651 4.640 -0.001 0.000 0.262 60 D C 0.974 177.240 176.300 -0.057 0.000 1.177 60 D CA -0.434 53.692 54.000 0.211 0.000 1.035 60 D CB -0.210 40.671 40.800 0.134 0.000 1.105 60 D HN 0.338 nan 8.370 nan 0.000 0.551 61 Y N 0.399 120.497 120.300 -0.336 0.000 2.114 61 Y HA -0.193 4.356 4.550 -0.002 0.000 0.284 61 Y C 2.465 178.126 175.900 -0.397 0.000 1.143 61 Y CA 2.361 59.999 58.100 -0.771 0.000 1.135 61 Y CB -0.473 37.722 38.460 -0.441 0.000 0.980 61 Y HN 0.330 nan 8.280 nan 0.000 0.499 62 S N -0.110 115.486 115.700 -0.174 0.000 2.382 62 S HA -0.142 4.328 4.470 -0.001 0.000 0.228 62 S C 2.167 176.649 174.600 -0.196 0.000 1.027 62 S CA 1.076 59.165 58.200 -0.185 0.000 0.991 62 S CB -0.992 62.187 63.200 -0.035 0.000 0.823 62 S HN 0.737 nan 8.310 nan 0.000 0.469 63 G N 1.158 109.871 108.800 -0.144 0.000 2.402 63 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.216 63 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.216 63 G C 1.373 176.195 174.900 -0.130 0.000 1.162 63 G CA 1.107 46.145 45.100 -0.103 0.000 0.777 63 G HN 0.402 nan 8.290 nan 0.000 0.539 64 M N 0.706 120.192 119.600 -0.191 0.000 2.108 64 M HA -0.089 4.391 4.480 -0.001 0.000 0.257 64 M C 2.341 178.525 176.300 -0.194 0.000 1.071 64 M CA 1.712 56.912 55.300 -0.166 0.000 1.093 64 M CB -0.373 32.054 32.600 -0.288 0.000 1.345 64 M HN 0.294 nan 8.290 nan 0.000 0.403 65 R N -0.652 119.668 120.500 -0.300 0.000 2.152 65 R HA -0.143 4.196 4.340 -0.001 0.000 0.232 65 R C 1.202 177.436 176.300 -0.111 0.000 1.117 65 R CA 1.259 57.218 56.100 -0.235 0.000 0.981 65 R CB -0.088 30.043 30.300 -0.282 0.000 0.870 65 R HN 0.441 nan 8.270 nan 0.000 0.451 66 Q N -0.184 119.563 119.800 -0.088 0.000 2.322 66 Q HA 0.097 4.437 4.340 -0.001 0.000 0.203 66 Q C 1.329 177.327 176.000 -0.003 0.000 0.923 66 Q CA 0.265 56.047 55.803 -0.034 0.000 0.949 66 Q CB 0.962 29.679 28.738 -0.035 0.000 1.039 66 Q HN 0.255 nan 8.270 nan 0.000 0.496 67 S N 0.064 115.759 115.700 -0.008 0.000 2.419 67 S HA -0.050 4.419 4.470 -0.001 0.000 0.233 67 S C 1.453 176.108 174.600 0.092 0.000 1.016 67 S CA 0.670 58.878 58.200 0.013 0.000 0.974 67 S CB -0.265 62.933 63.200 -0.003 0.000 0.786 67 S HN 0.689 nan 8.310 nan 0.000 0.492 68 G N 1.474 110.347 108.800 0.122 0.000 2.698 68 G HA2 -0.417 3.543 3.960 -0.001 0.000 0.337 68 G HA3 -0.417 3.543 3.960 -0.001 0.000 0.337 68 G C 0.686 175.814 174.900 0.380 0.000 1.286 68 G CA 0.880 46.121 45.100 0.235 0.000 1.000 68 G HN 0.426 nan 8.290 nan 0.000 0.547 69 F N -0.365 119.706 119.950 0.202 0.000 2.134 69 F HA 0.393 4.920 4.527 -0.000 0.000 0.299 69 F C 1.009 177.002 175.800 0.322 0.000 1.097 69 F CA 2.217 60.346 58.000 0.214 0.000 1.264 69 F CB 0.131 39.193 39.000 0.103 0.000 1.001 69 F HN 0.424 nan 8.300 nan 0.000 0.479 70 F N -0.530 119.550 119.950 0.216 0.000 2.656 70 F HA 0.523 5.049 4.527 -0.002 0.000 0.326 70 F C -1.199 174.661 175.800 0.100 0.000 1.109 70 F CA -0.741 57.326 58.000 0.112 0.000 1.086 70 F CB 0.168 39.235 39.000 0.111 0.000 1.324 70 F HN -0.086 nan 8.300 nan 0.000 0.511 71 A N 6.081 128.498 122.820 -0.672 0.000 2.593 71 A HA 0.968 5.287 4.320 -0.001 0.000 0.290 71 A C -1.859 175.294 177.584 -0.717 0.000 1.126 71 A CA -0.839 50.848 52.037 -0.583 0.000 0.695 71 A CB 2.131 21.005 19.000 -0.211 0.000 1.290 71 A HN 0.615 nan 8.150 nan 0.000 0.414 72 M N 0.869 120.222 119.600 -0.412 0.000 2.446 72 M HA 0.665 5.144 4.480 -0.001 0.000 0.294 72 M C -0.666 175.582 176.300 -0.087 0.000 1.158 72 M CA -0.361 54.797 55.300 -0.237 0.000 0.899 72 M CB 1.574 34.071 32.600 -0.171 0.000 1.687 72 M HN 0.830 nan 8.290 nan 0.000 0.455 73 S N 1.741 117.450 115.700 0.016 0.000 2.566 73 S HA 0.396 4.865 4.470 -0.001 0.000 0.273 73 S C -0.528 174.180 174.600 0.180 0.000 1.157 73 S CA -0.199 57.997 58.200 -0.008 0.000 0.938 73 S CB 0.979 64.035 63.200 -0.240 0.000 1.087 73 S HN 0.705 nan 8.310 nan 0.000 0.474 74 Q N 2.102 121.992 119.800 0.150 0.000 2.461 74 Q HA -0.219 4.120 4.340 -0.001 0.000 0.273 74 Q C 0.936 177.145 176.000 0.348 0.000 1.163 74 Q CA 1.502 57.467 55.803 0.270 0.000 0.929 74 Q CB -2.052 26.908 28.738 0.371 0.000 1.334 74 Q HN 1.933 nan 8.270 nan 0.000 0.499 75 G N -1.372 107.551 108.800 0.204 0.000 2.179 75 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.260 75 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.260 75 G C -0.190 174.700 174.900 -0.016 0.000 0.977 75 G CA 0.298 45.446 45.100 0.080 0.000 0.641 75 G HN 0.290 nan 8.290 nan 0.000 0.533 76 F N 1.683 121.683 119.950 0.082 0.000 2.410 76 F HA 0.496 5.022 4.527 -0.002 0.000 0.349 76 F C 1.025 176.755 175.800 -0.117 0.000 1.117 76 F CA -0.577 57.426 58.000 0.005 0.000 1.104 76 F CB 1.232 40.321 39.000 0.148 0.000 1.122 76 F HN 0.082 nan 8.300 nan 0.000 0.483 77 Q N 4.364 124.048 119.800 -0.192 0.000 2.313 77 Q HA 0.425 4.765 4.340 -0.001 0.000 0.266 77 Q C -0.893 174.967 176.000 -0.234 0.000 0.989 77 Q CA -0.122 55.502 55.803 -0.297 0.000 0.890 77 Q CB 1.096 29.572 28.738 -0.436 0.000 1.200 77 Q HN 0.550 nan 8.270 nan 0.000 0.396 78 L N 2.171 123.278 121.223 -0.193 0.000 2.334 78 L HA 0.541 4.881 4.340 -0.001 0.000 0.276 78 L C -0.355 176.495 176.870 -0.033 0.000 1.014 78 L CA -0.638 54.154 54.840 -0.080 0.000 0.815 78 L CB 1.619 43.656 42.059 -0.037 0.000 1.268 78 L HN 0.602 nan 8.230 nan 0.000 0.428 79 E N 1.322 121.547 120.200 0.042 0.000 2.308 79 E HA 0.502 4.851 4.350 -0.001 0.000 0.275 79 E C -1.280 175.363 176.600 0.072 0.000 0.890 79 E CA -0.561 55.887 56.400 0.080 0.000 0.754 79 E CB 2.484 32.222 29.700 0.064 0.000 1.207 79 E HN 0.389 nan 8.360 nan 0.000 0.426 80 S N 2.905 118.631 115.700 0.044 0.000 2.387 80 S HA 0.205 4.674 4.470 -0.001 0.000 0.211 80 S C -1.386 173.239 174.600 0.042 0.000 1.055 80 S CA -0.662 57.533 58.200 -0.008 0.000 1.133 80 S CB 0.026 63.210 63.200 -0.026 0.000 1.235 80 S HN 0.631 nan 8.310 nan 0.000 0.425 81 H N 0.304 119.434 119.070 0.100 0.000 2.946 81 H HA 0.508 5.063 4.556 -0.001 0.000 0.365 81 H C 1.087 176.462 175.328 0.080 0.000 1.197 81 H CA -0.571 55.534 56.048 0.095 0.000 1.131 81 H CB 1.119 30.965 29.762 0.140 0.000 1.849 81 H HN 0.473 nan 8.280 nan 0.000 0.555 82 G N -0.192 108.761 108.800 0.255 0.000 2.621 82 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.215 82 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.215 82 G C 1.243 176.221 174.900 0.130 0.000 1.127 82 G CA 0.739 45.927 45.100 0.145 0.000 0.747 82 G HN 0.779 nan 8.290 nan 0.000 0.561 83 G N -0.957 107.952 108.800 0.181 0.000 2.394 83 G HA2 0.063 4.023 3.960 -0.001 0.000 0.214 83 G HA3 0.063 4.023 3.960 -0.001 0.000 0.214 83 G C 0.566 175.519 174.900 0.089 0.000 1.176 83 G CA 0.891 46.072 45.100 0.136 0.000 0.786 83 G HN 0.422 nan 8.290 nan 0.000 0.533 84 D N -1.587 118.863 120.400 0.083 0.000 2.758 84 D HA 0.331 4.970 4.640 -0.001 0.000 0.279 84 D C 0.711 177.013 176.300 0.004 0.000 1.111 84 D CA -0.237 53.817 54.000 0.091 0.000 1.109 84 D CB 1.878 42.816 40.800 0.229 0.000 1.428 84 D HN 0.129 nan 8.370 nan 0.000 0.586 85 V N -0.581 119.252 119.914 -0.136 0.000 3.099 85 V HA 0.489 4.609 4.120 -0.001 0.000 0.356 85 V C -0.481 175.260 176.094 -0.589 0.000 1.364 85 V CA -0.246 61.842 62.300 -0.352 0.000 1.229 85 V CB -1.187 30.384 31.823 -0.418 0.000 1.227 85 V HN 0.160 nan 8.190 nan 0.000 0.493 86 F N 0.114 120.014 119.950 -0.084 0.000 2.598 86 F HA 0.868 5.395 4.527 0.000 0.000 0.327 86 F C -0.036 175.566 175.800 -0.331 0.000 1.057 86 F CA -1.176 56.688 58.000 -0.226 0.000 0.957 86 F CB 2.176 40.967 39.000 -0.348 0.000 1.278 86 F HN -0.050 nan 8.300 nan 0.000 0.484 87 M N 1.969 121.490 119.600 -0.132 0.000 2.364 87 M HA 0.420 4.899 4.480 -0.001 0.000 0.334 87 M C -0.964 175.184 176.300 -0.254 0.000 1.107 87 M CA -0.243 54.966 55.300 -0.152 0.000 0.988 87 M CB 1.564 34.104 32.600 -0.099 0.000 1.673 87 M HN 0.403 nan 8.290 nan 0.000 0.441 88 H N 1.029 120.076 119.070 -0.039 0.000 2.569 88 H HA 0.856 5.411 4.556 -0.002 0.000 0.357 88 H C -1.112 174.056 175.328 -0.267 0.000 1.153 88 H CA -1.020 54.958 56.048 -0.116 0.000 1.193 88 H CB 1.811 31.540 29.762 -0.054 0.000 1.602 88 H HN 0.790 nan 8.280 nan 0.000 0.523 89 A N 2.974 125.537 122.820 -0.429 0.000 2.374 89 A HA 0.469 4.788 4.320 -0.001 0.000 0.305 89 A C -1.125 176.333 177.584 -0.210 0.000 1.053 89 A CA -0.779 50.937 52.037 -0.535 0.000 0.726 89 A CB 1.541 19.660 19.000 -1.467 0.000 1.229 89 A HN 0.936 nan 8.150 nan 0.000 0.431 90 H N 0.981 120.044 119.070 -0.012 0.000 2.974 90 H HA 0.467 5.023 4.556 -0.001 0.000 0.366 90 H C -1.087 174.172 175.328 -0.115 0.000 1.155 90 H CA -0.878 55.163 56.048 -0.013 0.000 1.186 90 H CB 0.833 30.544 29.762 -0.085 0.000 1.799 90 H HN 0.685 nan 8.280 nan 0.000 0.541 91 R N 1.528 121.837 120.500 -0.317 0.000 2.522 91 R HA -0.051 4.288 4.340 -0.001 0.000 0.284 91 R C 1.340 177.531 176.300 -0.182 0.000 1.032 91 R CA 0.243 56.029 56.100 -0.524 0.000 1.049 91 R CB 0.998 30.983 30.300 -0.525 0.000 0.956 91 R HN 0.825 nan 8.270 nan 0.000 0.422 92 E N 2.587 122.681 120.200 -0.176 0.000 2.110 92 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 92 E C -0.217 176.367 176.600 -0.027 0.000 0.988 92 E CA 1.051 57.424 56.400 -0.046 0.000 0.804 92 E CB 0.278 29.965 29.700 -0.021 0.000 0.745 92 E HN 0.414 nan 8.360 nan 0.000 0.458 93 N N 1.721 120.379 118.700 -0.070 0.000 2.626 93 N HA 0.261 5.000 4.740 -0.001 0.000 0.242 93 N C -2.693 172.775 175.510 -0.069 0.000 1.005 93 N CA -1.329 51.692 53.050 -0.048 0.000 0.905 93 N CB 1.757 40.223 38.487 -0.034 0.000 1.128 93 N HN 0.033 nan 8.380 nan 0.000 0.512 94 P HA 0.145 nan 4.420 nan 0.000 0.271 94 P C 0.558 177.844 177.300 -0.023 0.000 1.216 94 P CA -0.046 63.028 63.100 -0.044 0.000 0.776 94 P CB 1.218 32.907 31.700 -0.019 0.000 0.881 95 Q N 0.166 119.958 119.800 -0.014 0.000 2.269 95 Q HA 0.033 4.373 4.340 -0.001 0.000 0.201 95 Q C -0.063 175.955 176.000 0.030 0.000 0.946 95 Q CA 0.769 56.580 55.803 0.013 0.000 0.877 95 Q CB 0.107 28.861 28.738 0.027 0.000 0.963 95 Q HN 0.469 nan 8.270 nan 0.000 0.472 96 C N 2.005 121.326 119.300 0.035 0.000 2.285 96 C HA 0.258 4.717 4.460 -0.001 0.000 0.335 96 C C 1.063 176.065 174.990 0.020 0.000 1.267 96 C CA -0.757 58.286 59.018 0.042 0.000 1.762 96 C CB 0.621 28.402 27.740 0.069 0.000 2.365 96 C HN 0.279 nan 8.230 nan 0.000 0.527 97 K N 1.806 122.212 120.400 0.010 0.000 2.374 97 K HA 0.160 4.480 4.320 -0.001 0.000 0.196 97 K C 0.981 177.574 176.600 -0.012 0.000 1.023 97 K CA 0.060 56.346 56.287 -0.001 0.000 1.103 97 K CB 0.110 32.610 32.500 0.001 0.000 0.848 97 K HN 0.845 nan 8.250 nan 0.000 0.528 98 G N 0.917 109.702 108.800 -0.024 0.000 2.528 98 G HA2 0.181 4.141 3.960 -0.001 0.000 0.289 98 G HA3 0.181 4.141 3.960 -0.001 0.000 0.289 98 G C -0.694 174.190 174.900 -0.027 0.000 1.192 98 G CA -0.443 44.628 45.100 -0.048 0.000 0.921 98 G HN -0.050 nan 8.290 nan 0.000 0.512 99 D N -0.286 120.096 120.400 -0.030 0.000 2.350 99 D HA 0.167 4.807 4.640 -0.001 0.000 0.249 99 D C 0.226 176.550 176.300 0.040 0.000 1.119 99 D CA -0.166 53.839 54.000 0.009 0.000 0.886 99 D CB 1.154 41.952 40.800 -0.003 0.000 1.195 99 D HN 0.104 nan 8.370 nan 0.000 0.437 100 F N 1.661 121.571 119.950 -0.067 0.000 2.623 100 F HA 0.116 4.648 4.527 0.009 0.000 0.386 100 F C 0.752 176.523 175.800 -0.049 0.000 1.068 100 F CA -0.339 57.630 58.000 -0.052 0.000 1.265 100 F CB 0.540 39.514 39.000 -0.043 0.000 1.026 100 F HN 0.336 nan 8.300 nan 0.000 0.568 101 A N 4.229 126.674 122.820 -0.626 0.000 2.589 101 A HA 0.517 4.837 4.320 -0.001 0.000 0.283 101 A C 1.295 178.451 177.584 -0.713 0.000 1.187 101 A CA 0.309 52.042 52.037 -0.506 0.000 0.957 101 A CB -0.701 18.149 19.000 -0.249 0.000 1.175 101 A HN 1.830 nan 8.150 nan 0.000 0.532 102 G N -0.300 107.555 108.800 -1.576 0.000 2.217 102 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.246 102 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.246 102 G C -0.302 174.261 174.900 -0.562 0.000 0.990 102 G CA 0.090 44.573 45.100 -1.028 0.000 0.627 102 G HN 0.475 nan 8.290 nan 0.000 0.522 103 D N 1.830 121.925 120.400 -0.509 0.000 2.348 103 D HA 0.469 5.108 4.640 -0.001 0.000 0.253 103 D C 0.633 176.826 176.300 -0.177 0.000 1.161 103 D CA 0.741 54.534 54.000 -0.345 0.000 0.876 103 D CB 1.070 41.413 40.800 -0.762 0.000 1.160 103 D HN 0.777 nan 8.370 nan 0.000 0.459 104 K N 1.038 121.247 120.400 -0.319 0.000 2.508 104 K HA 0.542 4.861 4.320 -0.001 0.000 0.260 104 K C -1.445 174.872 176.600 -0.472 0.000 0.949 104 K CA -0.826 55.263 56.287 -0.330 0.000 0.834 104 K CB 1.409 33.739 32.500 -0.283 0.000 1.365 104 K HN 0.102 nan 8.250 nan 0.000 0.437 105 F N 0.557 120.453 119.950 -0.090 0.000 2.507 105 F HA 0.419 4.950 4.527 0.006 0.000 0.327 105 F C 0.089 175.728 175.800 -0.269 0.000 1.068 105 F CA -0.797 57.176 58.000 -0.045 0.000 0.965 105 F CB 1.902 40.937 39.000 0.059 0.000 1.192 105 F HN 0.553 nan 8.300 nan 0.000 0.476 106 H N 1.229 120.500 119.070 0.335 0.000 2.670 106 H HA 0.674 5.228 4.556 -0.004 0.000 0.361 106 H C -0.884 174.577 175.328 0.220 0.000 1.169 106 H CA -0.830 55.359 56.048 0.235 0.000 1.198 106 H CB 2.023 31.911 29.762 0.210 0.000 1.700 106 H HN 0.359 nan 8.280 nan 0.000 0.542 107 I N 1.308 122.077 120.570 0.330 0.000 2.436 107 I HA 0.276 4.446 4.170 -0.001 0.000 0.289 107 I C -0.594 175.670 176.117 0.245 0.000 1.010 107 I CA -0.486 60.927 61.300 0.188 0.000 1.098 107 I CB 1.828 39.798 38.000 -0.051 0.000 1.266 107 I HN 0.442 nan 8.210 nan 0.000 0.434 108 S N 5.685 121.479 115.700 0.156 0.000 2.474 108 S HA 0.615 5.085 4.470 -0.001 0.000 0.321 108 S C -0.160 174.492 174.600 0.086 0.000 1.080 108 S CA -0.685 57.563 58.200 0.080 0.000 1.106 108 S CB 1.630 64.781 63.200 -0.082 0.000 0.984 108 S HN 0.474 nan 8.310 nan 0.000 0.464 109 V N 1.052 121.035 119.914 0.115 0.000 3.103 109 V HA 0.600 4.719 4.120 -0.001 0.000 0.318 109 V C -0.114 176.004 176.094 0.040 0.000 1.114 109 V CA -1.154 61.210 62.300 0.107 0.000 1.020 109 V CB 1.404 33.294 31.823 0.112 0.000 1.085 109 V HN 0.666 nan 8.190 nan 0.000 0.446 110 Q N 0.951 120.766 119.800 0.025 0.000 2.315 110 Q HA 0.053 4.393 4.340 -0.001 0.000 0.289 110 Q C 1.263 177.261 176.000 -0.002 0.000 1.044 110 Q CA 0.661 56.464 55.803 -0.001 0.000 0.920 110 Q CB 0.691 29.428 28.738 -0.003 0.000 1.214 110 Q HN 0.912 nan 8.270 nan 0.000 0.392 111 R N 3.252 123.745 120.500 -0.011 0.000 2.119 111 R HA -0.229 4.110 4.340 -0.001 0.000 0.246 111 R C 0.791 177.072 176.300 -0.032 0.000 1.146 111 R CA 2.289 58.378 56.100 -0.018 0.000 0.962 111 R CB 0.252 30.542 30.300 -0.017 0.000 0.863 111 R HN 0.566 nan 8.270 nan 0.000 0.442 112 E N -0.163 120.020 120.200 -0.028 0.000 2.502 112 E HA -0.056 4.293 4.350 -0.001 0.000 0.194 112 E C 0.825 177.397 176.600 -0.047 0.000 1.062 112 E CA 0.579 56.958 56.400 -0.036 0.000 0.867 112 E CB 0.450 30.136 29.700 -0.024 0.000 0.888 112 E HN 0.459 nan 8.360 nan 0.000 0.510 113 Q N -0.540 119.236 119.800 -0.041 0.000 2.198 113 Q HA 0.122 4.461 4.340 -0.001 0.000 0.209 113 Q C 1.299 177.266 176.000 -0.054 0.000 0.848 113 Q CA -0.126 55.654 55.803 -0.039 0.000 0.974 113 Q CB 0.852 29.583 28.738 -0.012 0.000 1.115 113 Q HN 0.118 nan 8.270 nan 0.000 0.494 114 V N 1.565 121.413 119.914 -0.109 0.000 2.287 114 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 114 V C -0.818 175.096 176.094 -0.299 0.000 1.053 114 V CA 1.999 64.197 62.300 -0.170 0.000 1.027 114 V CB -1.284 30.364 31.823 -0.292 0.000 0.646 114 V HN 0.281 nan 8.190 nan 0.000 0.447 115 P HA -0.153 nan 4.420 nan 0.000 0.216 115 P C 1.666 178.958 177.300 -0.014 0.000 1.153 115 P CA 1.268 64.149 63.100 -0.365 0.000 0.848 115 P CB -0.042 31.523 31.700 -0.225 0.000 0.787 116 Q N -0.532 119.255 119.800 -0.021 0.000 2.119 116 Q HA -0.073 4.266 4.340 -0.001 0.000 0.201 116 Q C 2.259 178.272 176.000 0.022 0.000 0.972 116 Q CA 1.853 57.663 55.803 0.013 0.000 0.847 116 Q CB -1.197 27.532 28.738 -0.014 0.000 0.903 116 Q HN 0.165 nan 8.270 nan 0.000 0.433 117 A N -0.000 122.840 122.820 0.034 0.000 1.902 117 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 117 A C 1.932 179.553 177.584 0.062 0.000 1.181 117 A CA 1.130 53.165 52.037 -0.003 0.000 0.623 117 A CB -0.855 18.182 19.000 0.063 0.000 0.818 117 A HN 0.450 nan 8.150 nan 0.000 0.443 118 F N 0.532 120.589 119.950 0.178 0.000 2.095 118 F HA -0.262 4.264 4.527 -0.002 0.000 0.298 118 F C 2.458 178.317 175.800 0.099 0.000 1.104 118 F CA 2.366 60.523 58.000 0.262 0.000 1.232 118 F CB -0.198 39.018 39.000 0.361 0.000 0.987 118 F HN 0.241 nan 8.300 nan 0.000 0.475 119 Q N 0.134 120.111 119.800 0.295 0.000 2.167 119 Q HA -0.090 4.249 4.340 -0.001 0.000 0.202 119 Q C 2.309 178.295 176.000 -0.024 0.000 0.970 119 Q CA 1.583 57.480 55.803 0.157 0.000 0.855 119 Q CB -0.536 28.291 28.738 0.149 0.000 0.911 119 Q HN 0.515 nan 8.270 nan 0.000 0.438 120 A N -0.159 122.609 122.820 -0.087 0.000 1.969 120 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 120 A C 1.734 179.154 177.584 -0.272 0.000 1.169 120 A CA 0.965 52.898 52.037 -0.173 0.000 0.635 120 A CB -0.238 18.639 19.000 -0.206 0.000 0.810 120 A HN 0.343 nan 8.150 nan 0.000 0.445 121 L N 0.021 121.023 121.223 -0.367 0.000 2.554 121 L HA -0.005 4.334 4.340 -0.001 0.000 0.225 121 L C 2.584 179.161 176.870 -0.489 0.000 1.104 121 L CA 0.831 55.361 54.840 -0.517 0.000 0.866 121 L CB -0.090 41.517 42.059 -0.753 0.000 1.047 121 L HN 0.533 nan 8.230 nan 0.000 0.468 122 S N 0.083 115.547 115.700 -0.392 0.000 2.399 122 S HA -0.119 4.351 4.470 -0.001 0.000 0.231 122 S C 2.096 176.680 174.600 -0.027 0.000 1.022 122 S CA 1.026 59.082 58.200 -0.240 0.000 0.983 122 S CB -0.829 62.303 63.200 -0.114 0.000 0.803 122 S HN 0.405 nan 8.310 nan 0.000 0.480 123 G N 1.983 110.734 108.800 -0.081 0.000 2.476 123 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.218 123 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.218 123 G C 1.446 176.327 174.900 -0.032 0.000 1.164 123 G CA 1.097 46.178 45.100 -0.032 0.000 0.768 123 G HN 0.517 nan 8.290 nan 0.000 0.560 124 L N -0.357 120.774 121.223 -0.154 0.000 2.095 124 L HA 0.154 4.493 4.340 -0.001 0.000 0.204 124 L C 2.823 179.659 176.870 -0.057 0.000 1.080 124 L CA 0.348 55.102 54.840 -0.143 0.000 0.759 124 L CB -0.248 41.528 42.059 -0.472 0.000 0.914 124 L HN 0.155 nan 8.230 nan 0.000 0.439 125 L N -1.513 119.514 121.223 -0.327 0.000 2.201 125 L HA -0.144 4.195 4.340 -0.001 0.000 0.212 125 L C 1.534 178.041 176.870 -0.605 0.000 1.105 125 L CA 1.090 55.568 54.840 -0.604 0.000 0.775 125 L CB -0.170 41.063 42.059 -1.375 0.000 0.913 125 L HN 0.191 nan 8.230 nan 0.000 0.440 126 F N -1.285 118.530 119.950 -0.225 0.000 2.664 126 F HA 0.142 4.670 4.527 0.001 0.000 0.303 126 F C 1.508 177.363 175.800 0.093 0.000 1.092 126 F CA -0.328 57.549 58.000 -0.205 0.000 1.305 126 F CB 0.215 39.159 39.000 -0.095 0.000 1.054 126 F HN -0.159 nan 8.300 nan 0.000 0.565 127 S N 0.646 116.478 115.700 0.221 0.000 2.562 127 S HA 0.075 4.545 4.470 -0.001 0.000 0.281 127 S C 1.682 176.460 174.600 0.297 0.000 1.333 127 S CA -0.297 58.049 58.200 0.243 0.000 1.052 127 S CB 1.015 64.342 63.200 0.211 0.000 0.884 127 S HN 0.256 nan 8.310 nan 0.000 0.506 128 V N 1.641 121.709 119.914 0.256 0.000 2.720 128 V HA -0.032 4.088 4.120 -0.001 0.000 0.256 128 V C 1.086 177.298 176.094 0.197 0.000 1.082 128 V CA 1.875 64.306 62.300 0.217 0.000 1.101 128 V CB -0.603 31.320 31.823 0.167 0.000 0.693 128 V HN 0.793 nan 8.190 nan 0.000 0.479 129 D N 0.386 120.928 120.400 0.236 0.000 2.349 129 D HA 0.155 4.794 4.640 -0.001 0.000 0.214 129 D C 1.147 177.616 176.300 0.282 0.000 1.063 129 D CA 0.631 54.800 54.000 0.282 0.000 0.847 129 D CB 0.575 41.598 40.800 0.372 0.000 0.933 129 D HN 0.539 nan 8.370 nan 0.000 0.513 130 S N 2.129 117.892 115.700 0.107 0.000 2.549 130 S HA 0.097 4.566 4.470 -0.001 0.000 0.283 130 S C -1.571 172.880 174.600 -0.248 0.000 1.320 130 S CA -0.976 57.036 58.200 -0.312 0.000 1.058 130 S CB 1.277 64.303 63.200 -0.290 0.000 0.882 130 S HN -0.063 nan 8.310 nan 0.000 0.498 131 P HA 0.207 nan 4.420 nan 0.000 0.249 131 P C -0.310 176.935 177.300 -0.092 0.000 1.229 131 P CA 0.101 63.111 63.100 -0.149 0.000 0.788 131 P CB -0.011 31.647 31.700 -0.070 0.000 1.072 132 I N 1.479 121.941 120.570 -0.180 0.000 2.307 132 I HA 0.149 4.318 4.170 -0.001 0.000 0.289 132 I C 0.986 177.257 176.117 0.256 0.000 1.021 132 I CA -0.307 61.038 61.300 0.075 0.000 1.224 132 I CB 1.092 39.147 38.000 0.092 0.000 1.376 132 I HN -0.239 nan 8.210 nan 0.000 0.470 133 D N 4.494 125.027 120.400 0.222 0.000 2.277 133 D HA -0.018 4.622 4.640 -0.001 0.000 0.208 133 D C 0.802 177.264 176.300 0.270 0.000 0.962 133 D CA 1.226 55.333 54.000 0.178 0.000 0.865 133 D CB 0.721 41.566 40.800 0.075 0.000 0.939 133 D HN 0.432 nan 8.370 nan 0.000 0.510 134 K N 0.151 120.750 120.400 0.332 0.000 2.535 134 K HA 0.307 4.626 4.320 -0.001 0.000 0.251 134 K C -1.627 175.259 176.600 0.477 0.000 0.942 134 K CA -0.818 55.627 56.287 0.263 0.000 0.798 134 K CB 1.917 34.458 32.500 0.068 0.000 1.267 134 K HN -0.034 nan 8.250 nan 0.000 0.434 135 W N 2.474 123.962 121.300 0.314 0.000 3.005 135 W HA 0.529 5.187 4.660 -0.003 0.000 0.343 135 W C -1.866 174.793 176.519 0.232 0.000 1.243 135 W CA -0.910 56.600 57.345 0.275 0.000 1.186 135 W CB 0.624 30.168 29.460 0.139 0.000 1.453 135 W HN 0.576 nan 8.180 nan 0.000 0.575 136 K N 0.172 120.876 120.400 0.508 0.000 2.509 136 K HA 0.812 5.131 4.320 -0.001 0.000 0.266 136 K C -2.042 174.784 176.600 0.377 0.000 0.987 136 K CA -0.880 55.557 56.287 0.251 0.000 0.868 136 K CB 2.411 34.856 32.500 -0.092 0.000 1.421 136 K HN 0.308 nan 8.250 nan 0.000 0.444 137 V N 0.803 120.888 119.914 0.285 0.000 2.841 137 V HA 0.320 4.439 4.120 -0.001 0.000 0.310 137 V C -0.504 175.716 176.094 0.210 0.000 1.090 137 V CA -0.882 61.490 62.300 0.120 0.000 0.930 137 V CB 2.146 34.039 31.823 0.117 0.000 1.014 137 V HN 0.943 nan 8.190 nan 0.000 0.425 138 T N 2.359 117.000 114.554 0.144 0.000 2.919 138 T HA 0.118 4.467 4.350 -0.001 0.000 0.302 138 T C -0.148 174.547 174.700 -0.009 0.000 1.031 138 T CA 0.139 62.246 62.100 0.012 0.000 1.127 138 T CB 0.503 69.343 68.868 -0.047 0.000 0.952 138 T HN 0.778 nan 8.240 nan 0.000 0.540 139 D N 3.102 123.426 120.400 -0.127 0.000 2.352 139 D HA 0.084 4.723 4.640 -0.001 0.000 0.245 139 D C 0.928 177.207 176.300 -0.035 0.000 1.224 139 D CA -0.473 53.485 54.000 -0.069 0.000 0.879 139 D CB 0.586 41.303 40.800 -0.138 0.000 1.057 139 D HN 0.241 nan 8.370 nan 0.000 0.491 140 M N 2.378 122.030 119.600 0.087 0.000 2.557 140 M HA -0.038 4.441 4.480 -0.001 0.000 0.259 140 M C 1.226 177.529 176.300 0.005 0.000 1.086 140 M CA 0.694 56.010 55.300 0.027 0.000 1.096 140 M CB -0.311 32.306 32.600 0.030 0.000 1.424 140 M HN 0.401 nan 8.290 nan 0.000 0.488 141 E N -0.005 120.201 120.200 0.009 0.000 2.371 141 E HA -0.018 4.331 4.350 -0.001 0.000 0.194 141 E C 1.908 178.489 176.600 -0.032 0.000 1.012 141 E CA 0.545 56.940 56.400 -0.010 0.000 0.860 141 E CB 0.175 29.870 29.700 -0.009 0.000 0.811 141 E HN 0.412 nan 8.360 nan 0.000 0.502 142 R N 0.051 120.517 120.500 -0.056 0.000 2.257 142 R HA 0.171 4.510 4.340 -0.001 0.000 0.195 142 R C 1.000 177.248 176.300 -0.086 0.000 0.921 142 R CA -0.086 55.973 56.100 -0.068 0.000 1.069 142 R CB -0.337 29.914 30.300 -0.083 0.000 1.115 142 R HN -0.002 nan 8.270 nan 0.000 0.571 143 V N 3.427 123.273 119.914 -0.114 0.000 2.999 143 V HA -0.054 4.065 4.120 -0.001 0.000 0.307 143 V C -0.097 175.952 176.094 -0.076 0.000 1.084 143 V CA -0.352 61.870 62.300 -0.130 0.000 1.155 143 V CB 0.808 32.534 31.823 -0.161 0.000 0.975 143 V HN 0.230 nan 8.190 nan 0.000 0.490 144 D N 4.719 125.080 120.400 -0.065 0.000 2.434 144 D HA -0.002 4.638 4.640 -0.001 0.000 0.252 144 D C 0.887 177.166 176.300 -0.034 0.000 1.185 144 D CA 0.321 54.298 54.000 -0.039 0.000 0.886 144 D CB 1.150 41.933 40.800 -0.028 0.000 1.148 144 D HN 0.572 nan 8.370 nan 0.000 0.483 145 Q N 2.525 122.310 119.800 -0.026 0.000 2.437 145 Q HA -0.102 4.237 4.340 -0.001 0.000 0.210 145 Q C 0.698 176.689 176.000 -0.016 0.000 0.972 145 Q CA 0.931 56.720 55.803 -0.022 0.000 0.903 145 Q CB 0.226 28.954 28.738 -0.018 0.000 0.967 145 Q HN 0.638 nan 8.270 nan 0.000 0.486 146 Q N -0.544 119.249 119.800 -0.012 0.000 2.282 146 Q HA 0.133 4.472 4.340 -0.001 0.000 0.206 146 Q C 0.494 176.493 176.000 -0.002 0.000 0.878 146 Q CA -0.074 55.726 55.803 -0.005 0.000 0.944 146 Q CB 0.563 29.300 28.738 -0.002 0.000 1.100 146 Q HN 0.082 nan 8.270 nan 0.000 0.509 147 S N 1.341 117.038 115.700 -0.007 0.000 2.573 147 S HA -0.015 4.454 4.470 -0.001 0.000 0.277 147 S C 1.452 176.056 174.600 0.007 0.000 1.346 147 S CA -0.258 57.942 58.200 -0.000 0.000 1.034 147 S CB 0.788 63.982 63.200 -0.011 0.000 0.879 147 S HN 0.454 nan 8.310 nan 0.000 0.528 148 R N 1.997 122.507 120.500 0.015 0.000 2.249 148 R HA -0.061 4.278 4.340 -0.001 0.000 0.230 148 R C 1.283 177.589 176.300 0.010 0.000 1.121 148 R CA 1.775 57.882 56.100 0.012 0.000 0.997 148 R CB -0.875 29.430 30.300 0.008 0.000 0.867 148 R HN 0.525 nan 8.270 nan 0.000 0.465 149 V N -3.671 116.264 119.914 0.034 0.000 3.444 149 V HA 0.530 4.650 4.120 -0.001 0.000 0.308 149 V C 1.313 177.428 176.094 0.035 0.000 1.371 149 V CA 0.278 62.620 62.300 0.070 0.000 1.141 149 V CB 0.666 32.614 31.823 0.208 0.000 1.037 149 V HN 0.305 nan 8.190 nan 0.000 0.433 150 A N 1.107 123.930 122.820 0.005 0.000 1.999 150 A HA 0.292 4.612 4.320 -0.001 0.000 0.200 150 A C 1.928 179.510 177.584 -0.004 0.000 1.363 150 A CA 1.270 53.299 52.037 -0.013 0.000 0.844 150 A CB -0.013 18.971 19.000 -0.027 0.000 0.954 150 A HN 1.049 nan 8.150 nan 0.000 0.481 151 V N -2.983 116.931 119.914 0.000 0.000 3.306 151 V HA 0.529 4.648 4.120 -0.001 0.000 0.264 151 V C 0.931 177.025 176.094 -0.000 0.000 1.149 151 V CA 0.940 63.240 62.300 -0.001 0.000 1.143 151 V CB -0.714 31.110 31.823 0.000 0.000 0.767 151 V HN 0.765 nan 8.190 nan 0.000 0.476 152 G N -2.221 106.587 108.800 0.013 0.000 2.561 152 G HA2 0.572 4.531 3.960 -0.001 0.000 0.310 152 G HA3 0.572 4.531 3.960 -0.001 0.000 0.310 152 G C 0.167 175.101 174.900 0.056 0.000 1.292 152 G CA -0.375 44.740 45.100 0.024 0.000 0.811 152 G HN 1.354 nan 8.290 nan 0.000 0.482 153 A N -1.185 121.689 122.820 0.091 0.000 2.665 153 A HA -0.209 4.110 4.320 -0.001 0.000 0.301 153 A C 1.390 179.081 177.584 0.177 0.000 1.509 153 A CA 2.230 54.337 52.037 0.117 0.000 0.789 153 A CB -1.658 17.252 19.000 -0.149 0.000 1.024 153 A HN 0.827 nan 8.150 nan 0.000 0.460 154 Q N -1.569 118.348 119.800 0.195 0.000 2.432 154 Q HA 0.356 4.695 4.340 -0.001 0.000 0.205 154 Q C 0.074 176.061 176.000 -0.022 0.000 0.945 154 Q CA 1.024 56.880 55.803 0.088 0.000 0.924 154 Q CB 0.211 28.941 28.738 -0.013 0.000 1.016 154 Q HN 0.835 nan 8.270 nan 0.000 0.503 155 F N -0.548 119.512 119.950 0.182 0.000 2.495 155 F HA 0.473 4.999 4.527 -0.003 0.000 0.327 155 F C -0.079 175.830 175.800 0.181 0.000 1.103 155 F CA -1.010 57.095 58.000 0.175 0.000 0.949 155 F CB 2.171 41.197 39.000 0.042 0.000 1.142 155 F HN -0.394 nan 8.300 nan 0.000 0.457 156 T N 4.514 119.242 114.554 0.290 0.000 2.812 156 T HA 0.607 4.956 4.350 -0.001 0.000 0.282 156 T C -0.951 173.726 174.700 -0.037 0.000 0.990 156 T CA -0.518 61.609 62.100 0.044 0.000 0.960 156 T CB 1.094 69.889 68.868 -0.122 0.000 0.948 156 T HN 0.141 nan 8.240 nan 0.000 0.438 157 L N 3.614 124.783 121.223 -0.090 0.000 2.313 157 L HA 0.493 4.833 4.340 -0.001 0.000 0.283 157 L C -0.953 175.855 176.870 -0.103 0.000 1.013 157 L CA -0.697 54.186 54.840 0.072 0.000 0.816 157 L CB 0.820 43.030 42.059 0.251 0.000 1.236 157 L HN 0.620 nan 8.230 nan 0.000 0.419 158 Y N 2.677 123.083 120.300 0.176 0.000 2.367 158 Y HA 0.504 5.052 4.550 -0.004 0.000 0.342 158 Y C 0.204 176.225 175.900 0.202 0.000 0.979 158 Y CA -0.810 57.351 58.100 0.101 0.000 1.161 158 Y CB 1.181 39.549 38.460 -0.153 0.000 1.155 158 Y HN 0.225 nan 8.280 nan 0.000 0.503 159 V N 4.739 124.874 119.914 0.367 0.000 2.509 159 V HA 0.404 4.523 4.120 -0.001 0.000 0.284 159 V C -0.274 176.040 176.094 0.367 0.000 1.047 159 V CA -1.113 61.380 62.300 0.321 0.000 0.952 159 V CB 1.319 33.239 31.823 0.162 0.000 0.988 159 V HN 0.656 nan 8.190 nan 0.000 0.469 160 K N 4.928 125.509 120.400 0.302 0.000 2.371 160 K HA 0.538 4.857 4.320 -0.001 0.000 0.251 160 K C -2.856 173.761 176.600 0.028 0.000 0.934 160 K CA -1.872 54.521 56.287 0.178 0.000 0.798 160 K CB 2.184 34.774 32.500 0.151 0.000 1.204 160 K HN 0.353 nan 8.250 nan 0.000 0.427 161 P HA -0.073 nan 4.420 nan 0.000 0.266 161 P C -0.254 176.956 177.300 -0.150 0.000 1.195 161 P CA 0.097 62.821 63.100 -0.627 0.000 0.768 161 P CB 0.539 31.791 31.700 -0.746 0.000 0.838 162 D N 1.596 121.984 120.400 -0.021 0.000 2.213 162 D HA -0.098 4.541 4.640 -0.001 0.000 0.205 162 D C 0.125 176.433 176.300 0.014 0.000 0.961 162 D CA 0.947 54.971 54.000 0.040 0.000 0.853 162 D CB -0.112 40.749 40.800 0.101 0.000 0.967 162 D HN 0.469 nan 8.370 nan 0.000 0.496 163 Q N 0.545 120.343 119.800 -0.004 0.000 2.306 163 Q HA 0.189 4.528 4.340 -0.001 0.000 0.241 163 Q C 0.733 176.724 176.000 -0.016 0.000 0.948 163 Q CA -0.296 55.508 55.803 0.001 0.000 0.886 163 Q CB 1.473 30.218 28.738 0.012 0.000 1.227 163 Q HN 0.135 nan 8.270 nan 0.000 0.457 164 E N 1.145 121.342 120.200 -0.006 0.000 2.204 164 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 164 E C 0.917 177.508 176.600 -0.016 0.000 0.990 164 E CA 1.046 57.440 56.400 -0.010 0.000 0.821 164 E CB -0.004 29.694 29.700 -0.003 0.000 0.750 164 E HN 0.555 nan 8.360 nan 0.000 0.477 165 N N -0.127 118.565 118.700 -0.014 0.000 2.449 165 N HA -0.033 4.706 4.740 -0.001 0.000 0.191 165 N C -0.183 175.308 175.510 -0.031 0.000 1.161 165 N CA 0.429 53.471 53.050 -0.015 0.000 0.863 165 N CB 0.425 38.911 38.487 -0.002 0.000 0.980 165 N HN -0.198 nan 8.380 nan 0.000 0.458 166 S N -1.252 114.415 115.700 -0.056 0.000 3.586 166 S HA -0.196 4.273 4.470 -0.001 0.000 0.309 166 S C -0.486 174.031 174.600 -0.139 0.000 1.195 166 S CA 0.544 58.680 58.200 -0.106 0.000 0.895 166 S CB -1.760 61.389 63.200 -0.086 0.000 0.983 166 S HN 0.706 nan 8.310 nan 0.000 0.563 167 Q N -0.370 119.378 119.800 -0.086 0.000 2.245 167 Q HA 0.514 4.854 4.340 -0.001 0.000 0.256 167 Q C -0.636 175.339 176.000 -0.042 0.000 0.942 167 Q CA -0.559 55.221 55.803 -0.038 0.000 0.896 167 Q CB 0.786 29.546 28.738 0.036 0.000 1.272 167 Q HN 0.390 nan 8.270 nan 0.000 0.442 168 Y N 0.980 121.344 120.300 0.106 0.000 2.377 168 Y HA 0.067 4.613 4.550 -0.006 0.000 0.330 168 Y C 0.866 176.833 175.900 0.111 0.000 1.108 168 Y CA -0.177 58.003 58.100 0.133 0.000 1.308 168 Y CB 0.885 39.463 38.460 0.196 0.000 1.216 168 Y HN 0.532 nan 8.280 nan 0.000 0.518 169 S N 1.434 117.288 115.700 0.257 0.000 2.632 169 S HA 0.519 4.988 4.470 -0.001 0.000 0.271 169 S C 1.167 175.869 174.600 0.172 0.000 1.260 169 S CA -0.423 57.881 58.200 0.173 0.000 1.010 169 S CB 1.557 64.832 63.200 0.126 0.000 0.965 169 S HN 0.836 nan 8.310 nan 0.000 0.534 170 A N 2.187 125.073 122.820 0.110 0.000 1.908 170 A HA -0.084 4.235 4.320 -0.001 0.000 0.218 170 A C 2.457 180.106 177.584 0.108 0.000 1.181 170 A CA 2.151 54.235 52.037 0.079 0.000 0.627 170 A CB -1.739 17.272 19.000 0.019 0.000 0.818 170 A HN 1.347 nan 8.150 nan 0.000 0.445 171 S N -0.836 114.927 115.700 0.105 0.000 2.368 171 S HA -0.158 4.311 4.470 -0.001 0.000 0.225 171 S C 2.152 176.862 174.600 0.184 0.000 1.030 171 S CA 1.701 59.980 58.200 0.132 0.000 0.999 171 S CB -0.818 62.438 63.200 0.094 0.000 0.844 171 S HN 0.509 nan 8.310 nan 0.000 0.459 172 S N 1.392 117.204 115.700 0.186 0.000 2.368 172 S HA 0.095 4.564 4.470 -0.001 0.000 0.224 172 S C 1.842 176.584 174.600 0.237 0.000 1.029 172 S CA 1.038 59.371 58.200 0.221 0.000 0.988 172 S CB -0.696 62.658 63.200 0.257 0.000 0.838 172 S HN 0.554 nan 8.310 nan 0.000 0.462 173 L N 0.545 121.897 121.223 0.215 0.000 2.012 173 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 173 L C 2.561 179.503 176.870 0.120 0.000 1.073 173 L CA 2.047 56.961 54.840 0.122 0.000 0.748 173 L CB -0.780 41.304 42.059 0.041 0.000 0.891 173 L HN 0.464 nan 8.230 nan 0.000 0.431 174 H N 0.264 119.368 119.070 0.057 0.000 2.353 174 H HA -0.149 4.406 4.556 -0.002 0.000 0.300 174 H C 2.140 177.535 175.328 0.112 0.000 1.090 174 H CA 1.924 58.004 56.048 0.053 0.000 1.327 174 H CB 0.019 29.801 29.762 0.034 0.000 1.383 174 H HN 0.221 nan 8.280 nan 0.000 0.508 175 N N -0.619 118.135 118.700 0.090 0.000 2.223 175 N HA -0.107 4.632 4.740 -0.001 0.000 0.185 175 N C 1.746 177.386 175.510 0.217 0.000 1.016 175 N CA 1.625 54.759 53.050 0.139 0.000 0.863 175 N CB -0.450 38.166 38.487 0.214 0.000 0.983 175 N HN 0.438 nan 8.380 nan 0.000 0.429 176 T N 0.716 115.372 114.554 0.170 0.000 2.770 176 T HA -0.075 4.274 4.350 -0.001 0.000 0.263 176 T C 1.976 176.742 174.700 0.111 0.000 1.039 176 T CA 0.785 63.002 62.100 0.195 0.000 1.142 176 T CB 0.089 69.137 68.868 0.301 0.000 0.868 176 T HN 0.265 nan 8.240 nan 0.000 0.435 177 R N 0.784 121.304 120.500 0.033 0.000 2.073 177 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 177 R C 2.533 178.796 176.300 -0.062 0.000 1.134 177 R CA 1.272 57.350 56.100 -0.037 0.000 0.952 177 R CB -0.133 30.148 30.300 -0.032 0.000 0.850 177 R HN 0.311 nan 8.270 nan 0.000 0.433 178 Q N -0.387 119.379 119.800 -0.056 0.000 2.135 178 Q HA -0.209 4.130 4.340 -0.001 0.000 0.204 178 Q C 1.927 178.014 176.000 0.146 0.000 0.981 178 Q CA 1.462 57.277 55.803 0.021 0.000 0.856 178 Q CB -0.293 28.427 28.738 -0.031 0.000 0.902 178 Q HN 0.347 nan 8.270 nan 0.000 0.425 179 F N 1.008 120.922 119.950 -0.060 0.000 2.134 179 F HA -0.216 4.310 4.527 -0.003 0.000 0.299 179 F C 1.958 177.493 175.800 -0.442 0.000 1.097 179 F CA 0.800 58.530 58.000 -0.450 0.000 1.264 179 F CB -0.150 38.536 39.000 -0.523 0.000 1.001 179 F HN -0.029 nan 8.300 nan 0.000 0.479 180 I N 0.872 121.213 120.570 -0.382 0.000 2.226 180 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 180 I C 2.263 178.037 176.117 -0.573 0.000 1.100 180 I CA 1.425 62.324 61.300 -0.670 0.000 1.374 180 I CB -1.041 36.394 38.000 -0.942 0.000 1.057 180 I HN 0.207 nan 8.210 nan 0.000 0.413 181 E N -0.874 119.110 120.200 -0.359 0.000 2.153 181 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 181 E C 2.345 178.800 176.600 -0.242 0.000 0.988 181 E CA 1.381 57.643 56.400 -0.230 0.000 0.811 181 E CB -0.231 29.415 29.700 -0.090 0.000 0.746 181 E HN 0.476 nan 8.360 nan 0.000 0.466 182 C N 0.425 119.549 119.300 -0.293 0.000 2.457 182 C HA -0.019 4.440 4.460 -0.001 0.000 0.278 182 C C 2.489 177.195 174.990 -0.474 0.000 1.309 182 C CA 0.214 59.043 59.018 -0.316 0.000 1.735 182 C CB -0.744 26.834 27.740 -0.270 0.000 1.992 182 C HN 0.405 nan 8.230 nan 0.000 0.493 183 L N 0.510 121.330 121.223 -0.672 0.000 2.046 183 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 183 L C 2.797 179.345 176.870 -0.536 0.000 1.077 183 L CA 1.413 55.832 54.840 -0.702 0.000 0.747 183 L CB -0.749 40.821 42.059 -0.816 0.000 0.896 183 L HN 0.355 nan 8.230 nan 0.000 0.432 184 E N -0.357 119.592 120.200 -0.419 0.000 2.051 184 E HA -0.229 4.121 4.350 -0.001 0.000 0.192 184 E C 2.360 178.842 176.600 -0.196 0.000 0.991 184 E CA 1.623 57.882 56.400 -0.234 0.000 0.799 184 E CB -0.246 29.391 29.700 -0.105 0.000 0.748 184 E HN 0.338 nan 8.360 nan 0.000 0.449 185 S N 0.358 115.943 115.700 -0.191 0.000 2.359 185 S HA -0.151 4.319 4.470 -0.001 0.000 0.224 185 S C 1.965 176.455 174.600 -0.184 0.000 1.035 185 S CA 0.939 59.054 58.200 -0.141 0.000 1.018 185 S CB 0.061 63.188 63.200 -0.121 0.000 0.876 185 S HN 0.070 nan 8.310 nan 0.000 0.448 186 R N 0.727 121.068 120.500 -0.264 0.000 2.092 186 R HA 0.091 4.431 4.340 -0.001 0.000 0.231 186 R C 2.329 178.441 176.300 -0.313 0.000 1.119 186 R CA 1.011 56.948 56.100 -0.273 0.000 0.970 186 R CB -1.256 28.850 30.300 -0.323 0.000 0.864 186 R HN 0.474 nan 8.270 nan 0.000 0.440 187 L N -0.135 120.815 121.223 -0.455 0.000 2.027 187 L HA -0.143 4.196 4.340 -0.001 0.000 0.206 187 L C 2.601 179.251 176.870 -0.368 0.000 1.074 187 L CA 1.408 55.883 54.840 -0.609 0.000 0.745 187 L CB -0.536 40.745 42.059 -1.297 0.000 0.898 187 L HN 0.161 nan 8.230 nan 0.000 0.433 188 S N 0.083 115.665 115.700 -0.198 0.000 2.356 188 S HA -0.236 4.233 4.470 -0.001 0.000 0.223 188 S C 1.848 176.431 174.600 -0.030 0.000 1.032 188 S CA 1.756 59.969 58.200 0.021 0.000 1.005 188 S CB -0.217 63.031 63.200 0.081 0.000 0.867 188 S HN 0.639 nan 8.310 nan 0.000 0.449 189 E N -0.313 119.845 120.200 -0.071 0.000 2.427 189 E HA 0.077 4.426 4.350 -0.001 0.000 0.196 189 E C 1.286 177.846 176.600 -0.068 0.000 1.028 189 E CA 0.865 57.230 56.400 -0.059 0.000 0.864 189 E CB -0.165 29.498 29.700 -0.063 0.000 0.813 189 E HN 0.382 nan 8.360 nan 0.000 0.514 190 S N 0.129 115.771 115.700 -0.098 0.000 2.575 190 S HA 0.246 4.715 4.470 -0.001 0.000 0.215 190 S C 1.181 175.740 174.600 -0.067 0.000 0.966 190 S CA 0.311 58.456 58.200 -0.092 0.000 0.911 190 S CB 0.729 63.849 63.200 -0.132 0.000 0.780 190 S HN 0.620 nan 8.310 nan 0.000 0.514 191 G N 1.592 110.365 108.800 -0.046 0.000 2.147 191 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.244 191 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.244 191 G C -0.145 174.752 174.900 -0.005 0.000 1.005 191 G CA -0.405 44.685 45.100 -0.017 0.000 0.713 191 G HN 0.362 nan 8.290 nan 0.000 0.515 192 L N 0.573 121.787 121.223 -0.014 0.000 2.349 192 L HA 0.496 4.836 4.340 -0.001 0.000 0.275 192 L C 1.120 178.085 176.870 0.158 0.000 1.115 192 L CA -0.086 54.766 54.840 0.020 0.000 0.820 192 L CB 0.996 42.998 42.059 -0.095 0.000 1.135 192 L HN 0.167 nan 8.230 nan 0.000 0.445 193 M N 4.421 124.090 119.600 0.114 0.000 2.249 193 M HA 0.323 4.802 4.480 -0.001 0.000 0.351 193 M C -2.066 174.298 176.300 0.107 0.000 1.180 193 M CA -1.788 53.563 55.300 0.085 0.000 1.127 193 M CB 1.110 33.721 32.600 0.018 0.000 1.546 193 M HN 0.198 nan 8.290 nan 0.000 0.461 194 P HA 0.138 nan 4.420 nan 0.000 0.269 194 P C 0.047 177.252 177.300 -0.158 0.000 1.215 194 P CA -0.007 62.946 63.100 -0.245 0.000 0.780 194 P CB 0.549 31.936 31.700 -0.521 0.000 0.898 195 G N 1.011 109.709 108.800 -0.171 0.000 2.606 195 G HA2 0.265 4.224 3.960 -0.001 0.000 0.262 195 G HA3 0.265 4.224 3.960 -0.001 0.000 0.262 195 G C -0.911 173.863 174.900 -0.209 0.000 1.394 195 G CA -0.558 44.463 45.100 -0.132 0.000 1.044 195 G HN 0.441 nan 8.290 nan 0.000 0.553 196 Q N 0.176 119.910 119.800 -0.109 0.000 2.337 196 Q HA 0.253 4.592 4.340 -0.001 0.000 0.255 196 Q C -1.158 174.832 176.000 -0.016 0.000 0.997 196 Q CA -0.144 55.624 55.803 -0.058 0.000 0.925 196 Q CB 1.083 29.822 28.738 0.002 0.000 1.212 196 Q HN 0.483 nan 8.270 nan 0.000 0.436 197 Y N 3.311 123.620 120.300 0.015 0.000 2.578 197 Y HA 0.050 4.601 4.550 0.002 0.000 0.339 197 Y C -1.605 174.322 175.900 0.045 0.000 1.231 197 Y CA -1.692 56.429 58.100 0.035 0.000 1.461 197 Y CB -0.206 38.279 38.460 0.041 0.000 1.323 197 Y HN 0.481 nan 8.280 nan 0.000 0.590 198 P HA 0.023 nan 4.420 nan 0.000 0.276 198 P C 0.189 177.562 177.300 0.122 0.000 1.230 198 P CA -0.159 63.000 63.100 0.098 0.000 0.776 198 P CB 1.067 32.762 31.700 -0.008 0.000 0.888 199 E N 1.476 121.728 120.200 0.086 0.000 2.209 199 E HA -0.140 4.209 4.350 -0.001 0.000 0.196 199 E C 1.747 178.382 176.600 0.058 0.000 0.993 199 E CA 1.555 57.997 56.400 0.071 0.000 0.819 199 E CB -0.388 29.342 29.700 0.050 0.000 0.745 199 E HN 0.583 nan 8.360 nan 0.000 0.477 200 S N 0.352 116.086 115.700 0.056 0.000 2.419 200 S HA -0.106 4.363 4.470 -0.001 0.000 0.233 200 S C 0.716 175.350 174.600 0.056 0.000 1.016 200 S CA 0.641 58.870 58.200 0.049 0.000 0.974 200 S CB 0.055 63.285 63.200 0.051 0.000 0.786 200 S HN -0.009 nan 8.310 nan 0.000 0.492 201 D N 0.729 121.190 120.400 0.102 0.000 2.440 201 D HA 0.636 5.275 4.640 -0.001 0.000 0.258 201 D C -0.114 176.243 176.300 0.096 0.000 1.092 201 D CA -0.441 53.641 54.000 0.136 0.000 1.016 201 D CB 1.789 42.759 40.800 0.283 0.000 1.141 201 D HN 0.259 nan 8.370 nan 0.000 0.552 202 V N -1.575 118.394 119.914 0.091 0.000 3.001 202 V HA 0.927 5.046 4.120 -0.001 0.000 0.314 202 V C -1.033 175.160 176.094 0.165 0.000 1.099 202 V CA -0.826 61.458 62.300 -0.026 0.000 0.989 202 V CB 1.755 33.407 31.823 -0.285 0.000 1.040 202 V HN 0.876 nan 8.190 nan 0.000 0.434 203 H N 0.653 119.710 119.070 -0.022 0.000 3.064 203 H HA 0.876 5.431 4.556 -0.001 0.000 0.352 203 H C -3.241 171.999 175.328 -0.148 0.000 1.260 203 H CA -1.572 54.493 56.048 0.029 0.000 1.160 203 H CB 1.580 31.390 29.762 0.079 0.000 1.879 203 H HN 0.660 nan 8.280 nan 0.000 0.544 204 P HA 0.183 nan 4.420 nan 0.000 0.278 204 P C -0.062 177.131 177.300 -0.178 0.000 1.266 204 P CA -0.558 62.306 63.100 -0.392 0.000 0.807 204 P CB 1.704 33.026 31.700 -0.629 0.000 1.094 205 E N 0.194 120.313 120.200 -0.135 0.000 2.171 205 E HA -0.195 4.154 4.350 -0.001 0.000 0.197 205 E C 1.163 177.806 176.600 0.072 0.000 0.997 205 E CA 1.233 57.629 56.400 -0.007 0.000 0.810 205 E CB -0.331 29.350 29.700 -0.031 0.000 0.738 205 E HN 0.388 nan 8.360 nan 0.000 0.467 206 N N -0.402 118.313 118.700 0.024 0.000 2.467 206 N HA -0.050 4.689 4.740 -0.001 0.000 0.184 206 N C -0.710 175.000 175.510 0.334 0.000 1.106 206 N CA 0.475 53.597 53.050 0.119 0.000 0.892 206 N CB 0.183 38.717 38.487 0.079 0.000 0.969 206 N HN 0.159 nan 8.380 nan 0.000 0.454 207 W N 1.323 122.706 121.300 0.137 0.000 2.291 207 W HA 0.383 5.041 4.660 -0.003 0.000 0.312 207 W C 0.956 177.564 176.519 0.149 0.000 1.061 207 W CA -0.995 56.437 57.345 0.146 0.000 1.296 207 W CB 0.776 30.349 29.460 0.187 0.000 1.223 207 W HN -0.205 nan 8.180 nan 0.000 0.421 208 K N 1.840 122.382 120.400 0.236 0.000 2.356 208 K HA 0.023 4.342 4.320 -0.001 0.000 0.195 208 K C 0.708 177.078 176.600 -0.383 0.000 1.037 208 K CA 0.879 57.107 56.287 -0.099 0.000 1.014 208 K CB 0.275 32.536 32.500 -0.397 0.000 0.815 208 K HN 0.491 nan 8.250 nan 0.000 0.507 209 Y N -0.681 119.647 120.300 0.047 0.000 2.585 209 Y HA 0.169 4.717 4.550 -0.002 0.000 0.272 209 Y C 0.823 176.747 175.900 0.040 0.000 1.119 209 Y CA -0.499 57.552 58.100 -0.083 0.000 1.255 209 Y CB 0.635 39.006 38.460 -0.148 0.000 1.284 209 Y HN -0.376 nan 8.280 nan 0.000 0.499 210 V N 1.911 121.981 119.914 0.261 0.000 2.607 210 V HA 0.488 4.608 4.120 -0.001 0.000 0.289 210 V C 0.109 176.548 176.094 0.574 0.000 1.053 210 V CA -0.428 61.987 62.300 0.192 0.000 0.996 210 V CB 1.261 32.874 31.823 -0.351 0.000 0.995 210 V HN 0.325 nan 8.190 nan 0.000 0.476 211 S N 3.631 119.703 115.700 0.620 0.000 2.651 211 S HA 0.792 5.261 4.470 -0.001 0.000 0.279 211 S C -1.337 173.757 174.600 0.824 0.000 1.148 211 S CA -0.765 57.904 58.200 0.782 0.000 0.837 211 S CB 2.028 65.588 63.200 0.601 0.000 1.138 211 S HN 0.724 nan 8.310 nan 0.000 0.478 212 Y N 0.909 121.563 120.300 0.591 0.000 2.512 212 Y HA 0.773 5.315 4.550 -0.013 0.000 0.348 212 Y C -0.614 175.398 175.900 0.186 0.000 0.990 212 Y CA -0.666 57.678 58.100 0.407 0.000 1.033 212 Y CB 1.582 40.407 38.460 0.608 0.000 1.259 212 Y HN 1.179 nan 8.280 nan 0.000 0.461 213 R N 3.714 123.717 120.500 -0.828 0.000 2.764 213 R HA 0.461 4.800 4.340 -0.001 0.000 0.270 213 R C -2.016 173.614 176.300 -1.116 0.000 1.014 213 R CA -1.067 54.498 56.100 -0.892 0.000 0.904 213 R CB 1.624 31.769 30.300 -0.257 0.000 1.236 213 R HN 0.676 nan 8.270 nan 0.000 0.466 214 N N 0.873 119.201 118.700 -0.620 0.000 2.424 214 N HA 0.086 4.825 4.740 -0.001 0.000 0.271 214 N C -0.100 175.307 175.510 -0.171 0.000 0.985 214 N CA -0.209 52.643 53.050 -0.329 0.000 0.921 214 N CB 1.823 40.246 38.487 -0.107 0.000 1.149 214 N HN 0.754 nan 8.380 nan 0.000 0.492 215 E N 2.714 122.838 120.200 -0.128 0.000 2.153 215 E HA -0.111 4.238 4.350 -0.001 0.000 0.194 215 E C 1.312 177.892 176.600 -0.033 0.000 0.988 215 E CA 0.980 57.363 56.400 -0.028 0.000 0.811 215 E CB 0.298 30.046 29.700 0.080 0.000 0.746 215 E HN 0.651 nan 8.360 nan 0.000 0.466 216 L N -0.164 121.016 121.223 -0.072 0.000 2.179 216 L HA -0.052 4.288 4.340 -0.001 0.000 0.208 216 L C 1.797 178.649 176.870 -0.029 0.000 1.096 216 L CA 0.915 55.726 54.840 -0.049 0.000 0.779 216 L CB -0.016 42.000 42.059 -0.071 0.000 0.922 216 L HN -0.044 nan 8.230 nan 0.000 0.443 217 R N -0.779 119.701 120.500 -0.032 0.000 2.629 217 R HA 0.193 4.533 4.340 -0.001 0.000 0.408 217 R C -0.259 176.030 176.300 -0.018 0.000 1.057 217 R CA -0.009 56.081 56.100 -0.017 0.000 1.119 217 R CB 0.916 31.212 30.300 -0.005 0.000 1.403 217 R HN 0.256 nan 8.270 nan 0.000 0.576 218 S N -1.602 114.083 115.700 -0.025 0.000 2.625 218 S HA 0.731 5.200 4.470 -0.001 0.000 0.271 218 S C -0.392 174.203 174.600 -0.008 0.000 1.161 218 S CA -0.862 57.325 58.200 -0.021 0.000 0.820 218 S CB 2.067 65.243 63.200 -0.040 0.000 1.137 218 S HN 0.105 nan 8.310 nan 0.000 0.470 219 G N -0.143 108.659 108.800 0.003 0.000 2.453 219 G HA2 0.536 4.495 3.960 -0.001 0.000 0.323 219 G HA3 0.536 4.495 3.960 -0.001 0.000 0.323 219 G C 0.554 175.471 174.900 0.029 0.000 1.198 219 G CA -1.000 44.111 45.100 0.018 0.000 0.959 219 G HN 0.971 nan 8.290 nan 0.000 0.482 220 R N -0.320 120.208 120.500 0.046 0.000 2.193 220 R HA -0.013 4.327 4.340 -0.001 0.000 0.229 220 R C 0.012 176.337 176.300 0.042 0.000 1.110 220 R CA 1.502 57.636 56.100 0.056 0.000 0.988 220 R CB 0.130 30.475 30.300 0.075 0.000 0.871 220 R HN 0.370 nan 8.270 nan 0.000 0.458 221 D N 0.876 121.298 120.400 0.035 0.000 2.368 221 D HA 0.112 4.751 4.640 -0.001 0.000 0.218 221 D C 0.603 176.917 176.300 0.023 0.000 1.112 221 D CA 0.355 54.373 54.000 0.029 0.000 0.834 221 D CB 0.706 41.523 40.800 0.029 0.000 0.953 221 D HN 0.407 nan 8.370 nan 0.000 0.505 222 G N -0.149 108.664 108.800 0.022 0.000 2.621 222 G HA2 0.497 4.456 3.960 -0.001 0.000 0.271 222 G HA3 0.497 4.456 3.960 -0.001 0.000 0.271 222 G C 0.389 175.299 174.900 0.017 0.000 1.236 222 G CA 0.115 45.224 45.100 0.015 0.000 0.958 222 G HN 0.215 nan 8.290 nan 0.000 0.512 223 G N -1.540 107.267 108.800 0.011 0.000 3.000 223 G HA2 0.366 4.325 3.960 -0.001 0.000 0.170 223 G HA3 0.366 4.325 3.960 -0.001 0.000 0.170 223 G C 0.600 175.501 174.900 0.003 0.000 1.160 223 G CA 0.663 45.771 45.100 0.013 0.000 0.945 223 G HN 0.553 nan 8.290 nan 0.000 0.593 224 E N -0.162 120.038 120.200 0.001 0.000 2.204 224 E HA -0.069 4.281 4.350 -0.001 0.000 0.195 224 E C 2.347 178.940 176.600 -0.012 0.000 0.990 224 E CA 1.341 57.736 56.400 -0.009 0.000 0.821 224 E CB -0.143 29.553 29.700 -0.007 0.000 0.750 224 E HN 0.275 nan 8.360 nan 0.000 0.477 225 M N 0.403 119.999 119.600 -0.007 0.000 2.460 225 M HA -0.104 4.376 4.480 -0.001 0.000 0.263 225 M C 1.647 177.940 176.300 -0.011 0.000 1.071 225 M CA 1.340 56.636 55.300 -0.008 0.000 1.096 225 M CB -0.608 31.990 32.600 -0.004 0.000 1.408 225 M HN 0.375 nan 8.290 nan 0.000 0.463 226 Q N -1.671 118.122 119.800 -0.013 0.000 2.247 226 Q HA 0.146 4.485 4.340 -0.001 0.000 0.211 226 Q C 1.562 177.544 176.000 -0.029 0.000 0.861 226 Q CA 0.341 56.134 55.803 -0.017 0.000 0.949 226 Q CB 0.068 28.798 28.738 -0.013 0.000 1.115 226 Q HN 0.170 nan 8.270 nan 0.000 0.507 227 S N 1.162 116.841 115.700 -0.035 0.000 2.356 227 S HA -0.272 4.197 4.470 -0.001 0.000 0.223 227 S C 1.963 176.523 174.600 -0.067 0.000 1.032 227 S CA 1.770 59.935 58.200 -0.058 0.000 1.005 227 S CB -0.100 63.065 63.200 -0.059 0.000 0.867 227 S HN 0.631 nan 8.310 nan 0.000 0.449 228 Q N 0.160 119.932 119.800 -0.047 0.000 2.084 228 Q HA -0.067 4.272 4.340 -0.001 0.000 0.202 228 Q C 2.216 178.197 176.000 -0.032 0.000 0.978 228 Q CA 1.469 57.248 55.803 -0.040 0.000 0.844 228 Q CB -0.511 28.210 28.738 -0.029 0.000 0.898 228 Q HN 0.661 nan 8.270 nan 0.000 0.426 229 A N 0.836 123.641 122.820 -0.025 0.000 1.908 229 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 229 A C 2.055 179.637 177.584 -0.003 0.000 1.181 229 A CA 1.336 53.366 52.037 -0.012 0.000 0.627 229 A CB -0.744 18.251 19.000 -0.008 0.000 0.818 229 A HN 0.465 nan 8.150 nan 0.000 0.445 230 L N -1.268 119.940 121.223 -0.025 0.000 2.093 230 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 230 L C 2.791 179.603 176.870 -0.097 0.000 1.085 230 L CA 1.215 56.044 54.840 -0.018 0.000 0.755 230 L CB -0.417 41.607 42.059 -0.059 0.000 0.904 230 L HN 0.345 nan 8.230 nan 0.000 0.435 231 R N 0.056 120.466 120.500 -0.152 0.000 2.193 231 R HA -0.141 4.198 4.340 -0.001 0.000 0.229 231 R C 1.679 178.038 176.300 0.099 0.000 1.110 231 R CA 0.967 57.013 56.100 -0.091 0.000 0.988 231 R CB -0.120 30.154 30.300 -0.044 0.000 0.871 231 R HN 0.490 nan 8.270 nan 0.000 0.458 232 E N 0.434 120.658 120.200 0.041 0.000 2.478 232 E HA -0.008 4.342 4.350 -0.001 0.000 0.194 232 E C -0.212 176.415 176.600 0.045 0.000 1.045 232 E CA -0.061 56.356 56.400 0.028 0.000 0.868 232 E CB 0.292 29.987 29.700 -0.009 0.000 0.885 232 E HN 0.195 nan 8.360 nan 0.000 0.505 233 E N 1.497 121.768 120.200 0.118 0.000 2.480 233 E HA -0.042 4.308 4.350 -0.001 0.000 0.258 233 E C -1.796 174.893 176.600 0.149 0.000 0.984 233 E CA -1.284 55.214 56.400 0.165 0.000 0.930 233 E CB 0.718 30.607 29.700 0.316 0.000 0.936 233 E HN 0.013 nan 8.360 nan 0.000 0.466 234 P HA -0.177 nan 4.420 nan 0.000 0.216 234 P C 1.290 178.709 177.300 0.197 0.000 1.153 234 P CA 0.996 64.157 63.100 0.102 0.000 0.858 234 P CB -0.022 31.734 31.700 0.092 0.000 0.789 235 F N -1.106 118.877 119.950 0.055 0.000 2.126 235 F HA -0.249 4.273 4.527 -0.008 0.000 0.299 235 F C 2.364 178.087 175.800 -0.128 0.000 1.096 235 F CA 1.368 59.332 58.000 -0.059 0.000 1.255 235 F CB -0.942 38.012 39.000 -0.076 0.000 0.997 235 F HN -0.140 nan 8.300 nan 0.000 0.479 236 Y N 1.368 121.516 120.300 -0.254 0.000 2.181 236 Y HA -0.184 4.368 4.550 0.004 0.000 0.288 236 Y C 2.518 178.269 175.900 -0.248 0.000 1.146 236 Y CA 1.941 59.763 58.100 -0.463 0.000 1.164 236 Y CB -0.556 37.643 38.460 -0.435 0.000 0.982 236 Y HN -0.021 nan 8.280 nan 0.000 0.515 237 R N -0.130 120.298 120.500 -0.120 0.000 2.096 237 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 237 R C 2.237 178.434 176.300 -0.172 0.000 1.127 237 R CA 1.748 57.778 56.100 -0.117 0.000 0.968 237 R CB -0.562 29.828 30.300 0.150 0.000 0.861 237 R HN 0.387 nan 8.270 nan 0.000 0.440 238 L N -0.039 121.095 121.223 -0.149 0.000 2.201 238 L HA -0.124 4.215 4.340 -0.001 0.000 0.212 238 L C 2.328 179.026 176.870 -0.287 0.000 1.105 238 L CA 0.750 55.459 54.840 -0.217 0.000 0.775 238 L CB -0.194 41.738 42.059 -0.211 0.000 0.913 238 L HN 0.198 nan 8.230 nan 0.000 0.440 239 M N -1.312 118.050 119.600 -0.396 0.000 2.334 239 M HA 0.032 4.511 4.480 -0.001 0.000 0.266 239 M C 2.084 178.318 176.300 -0.109 0.000 1.082 239 M CA 1.312 56.486 55.300 -0.210 0.000 1.141 239 M CB -0.699 31.850 32.600 -0.085 0.000 1.380 239 M HN 0.253 nan 8.290 nan 0.000 0.440 240 A N -1.179 121.386 122.820 -0.424 0.000 2.138 240 A HA 0.167 4.486 4.320 -0.001 0.000 0.203 240 A C 1.047 178.393 177.584 -0.397 0.000 1.286 240 A CA -0.126 51.568 52.037 -0.572 0.000 0.929 240 A CB 0.381 18.628 19.000 -1.256 0.000 0.975 240 A HN 0.362 nan 8.150 nan 0.000 0.480 241 E N 0.000 120.007 120.200 -0.322 0.000 2.725 241 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 241 E CA 0.000 56.265 56.400 -0.225 0.000 0.976 241 E CB 0.000 29.588 29.700 -0.187 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440