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 1zkn_1_B DATA FIRST_RESID 86 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIPQ 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 86 T HA 0.000 nan 4.350 nan 0.000 0.228 86 T C 0.000 174.701 174.700 0.002 0.000 1.109 86 T CA 0.000 62.101 62.100 0.001 0.000 1.349 86 T CB 0.000 68.869 68.868 0.002 0.000 0.612 87 E N 2.065 122.265 120.200 -0.000 0.000 2.114 87 E HA -0.274 4.156 4.350 0.134 0.000 0.199 87 E C 2.028 178.628 176.600 0.000 0.000 1.008 87 E CA 1.841 58.241 56.400 -0.000 0.000 0.810 87 E CB -0.519 29.180 29.700 -0.002 0.000 0.739 87 E HN 0.694 nan 8.360 nan 0.000 0.456 88 Q N 0.191 119.990 119.800 -0.001 0.000 2.376 88 Q HA -0.030 4.390 4.340 0.134 0.000 0.206 88 Q C 2.023 178.025 176.000 0.003 0.000 0.921 88 Q CA 0.677 56.480 55.803 -0.000 0.000 0.911 88 Q CB 0.150 28.886 28.738 -0.003 0.000 1.032 88 Q HN 0.425 nan 8.270 nan 0.000 0.510 89 E N 1.379 121.581 120.200 0.003 0.000 2.209 89 E HA -0.235 4.195 4.350 0.134 0.000 0.196 89 E C 0.842 177.448 176.600 0.011 0.000 0.993 89 E CA 1.182 57.586 56.400 0.006 0.000 0.819 89 E CB 0.212 29.916 29.700 0.006 0.000 0.745 89 E HN 0.313 nan 8.360 nan 0.000 0.477 90 D N -0.066 120.339 120.400 0.009 0.000 2.162 90 D HA -0.103 4.617 4.640 0.134 0.000 0.203 90 D C 2.080 178.388 176.300 0.014 0.000 0.967 90 D CA 0.893 54.900 54.000 0.012 0.000 0.840 90 D CB 0.107 40.912 40.800 0.009 0.000 0.972 90 D HN 0.152 nan 8.370 nan 0.000 0.482 91 V N 1.704 121.624 119.914 0.011 0.000 2.427 91 V HA -0.163 4.038 4.120 0.134 0.000 0.248 91 V C 2.573 178.678 176.094 0.019 0.000 1.051 91 V CA 0.873 63.181 62.300 0.013 0.000 1.048 91 V CB -0.365 31.462 31.823 0.006 0.000 0.666 91 V HN 0.174 nan 8.190 nan 0.000 0.456 92 L N 0.281 121.513 121.223 0.016 0.000 1.976 92 L HA -0.154 4.266 4.340 0.134 0.000 0.209 92 L C 2.624 179.508 176.870 0.024 0.000 1.071 92 L CA 1.928 56.779 54.840 0.018 0.000 0.746 92 L CB -0.551 41.516 42.059 0.013 0.000 0.890 92 L HN 0.344 nan 8.230 nan 0.000 0.432 93 A N -0.368 122.467 122.820 0.024 0.000 1.978 93 A HA -0.279 4.121 4.320 0.134 0.000 0.220 93 A C 2.333 179.933 177.584 0.028 0.000 1.170 93 A CA 2.007 54.060 52.037 0.027 0.000 0.636 93 A CB -0.497 18.518 19.000 0.026 0.000 0.810 93 A HN 0.477 nan 8.150 nan 0.000 0.448 94 K N -0.455 119.962 120.400 0.028 0.000 2.025 94 K HA -0.163 4.237 4.320 0.134 0.000 0.207 94 K C 1.816 178.440 176.600 0.040 0.000 1.049 94 K CA 1.483 57.788 56.287 0.031 0.000 0.933 94 K CB -0.128 32.390 32.500 0.029 0.000 0.714 94 K HN 0.389 nan 8.250 nan 0.000 0.438 95 E N 0.986 121.213 120.200 0.045 0.000 2.106 95 E HA -0.162 4.269 4.350 0.134 0.000 0.192 95 E C 2.019 178.640 176.600 0.036 0.000 0.984 95 E CA 0.845 57.281 56.400 0.060 0.000 0.806 95 E CB -0.177 29.565 29.700 0.069 0.000 0.750 95 E HN 0.395 nan 8.360 nan 0.000 0.458 96 L N 1.063 122.303 121.223 0.028 0.000 2.642 96 L HA -0.118 4.302 4.340 0.134 0.000 0.236 96 L C 1.911 178.795 176.870 0.024 0.000 1.169 96 L CA 0.614 55.467 54.840 0.021 0.000 0.851 96 L CB -0.315 41.758 42.059 0.023 0.000 0.968 96 L HN 0.090 nan 8.230 nan 0.000 0.453 97 E N -0.174 120.042 120.200 0.028 0.000 2.418 97 E HA -0.135 4.295 4.350 0.134 0.000 0.197 97 E C 0.660 177.279 176.600 0.030 0.000 1.026 97 E CA 0.484 56.902 56.400 0.030 0.000 0.862 97 E CB 0.165 29.883 29.700 0.030 0.000 0.799 97 E HN 0.486 nan 8.360 nan 0.000 0.518 98 D N 0.049 120.461 120.400 0.019 0.000 2.340 98 D HA 0.002 4.722 4.640 0.134 0.000 0.217 98 D C 1.500 177.814 176.300 0.023 0.000 1.081 98 D CA 0.101 54.106 54.000 0.008 0.000 0.842 98 D CB 0.726 41.502 40.800 -0.040 0.000 0.934 98 D HN -0.006 nan 8.370 nan 0.000 0.511 99 V N 1.477 121.415 119.914 0.040 0.000 2.660 99 V HA -0.217 3.984 4.120 0.134 0.000 0.257 99 V C 1.656 177.857 176.094 0.178 0.000 1.088 99 V CA 1.320 63.660 62.300 0.067 0.000 1.106 99 V CB -0.319 31.524 31.823 0.034 0.000 0.686 99 V HN 0.260 nan 8.190 nan 0.000 0.481 100 N N -0.331 118.465 118.700 0.160 0.000 2.280 100 N HA 0.091 4.911 4.740 0.134 0.000 0.192 100 N C 0.390 175.966 175.510 0.110 0.000 1.109 100 N CA 0.251 53.397 53.050 0.160 0.000 0.855 100 N CB 0.366 38.926 38.487 0.121 0.000 0.974 100 N HN 0.544 nan 8.380 nan 0.000 0.482 101 K N -0.144 120.315 120.400 0.097 0.000 2.156 101 K HA 0.187 4.587 4.320 0.134 0.000 0.254 101 K C -0.535 176.148 176.600 0.138 0.000 0.950 101 K CA -0.695 55.655 56.287 0.105 0.000 0.849 101 K CB 1.928 34.459 32.500 0.051 0.000 1.100 101 K HN 0.046 nan 8.250 nan 0.000 0.434 102 W N 1.806 123.087 121.300 -0.033 0.000 2.304 102 W HA 0.157 4.898 4.660 0.135 0.000 0.313 102 W C 0.352 176.833 176.519 -0.062 0.000 1.323 102 W CA 1.073 58.392 57.345 -0.044 0.000 1.223 102 W CB 0.775 30.206 29.460 -0.048 0.000 1.237 102 W HN 0.969 nan 8.180 nan 0.000 0.535 103 G N 4.357 112.992 108.800 -0.274 0.000 2.143 103 G HA2 -0.274 3.767 3.960 0.134 0.000 0.175 103 G HA3 -0.274 3.767 3.960 0.134 0.000 0.175 103 G C -0.542 174.209 174.900 -0.247 0.000 1.004 103 G CA -0.275 44.709 45.100 -0.194 0.000 0.671 103 G HN 0.577 nan 8.290 nan 0.000 0.512 104 L N 2.121 123.197 121.223 -0.245 0.000 2.543 104 L HA 0.336 4.757 4.340 0.134 0.000 0.285 104 L C 0.726 177.457 176.870 -0.231 0.000 1.236 104 L CA -0.187 54.499 54.840 -0.256 0.000 0.871 104 L CB 0.099 42.066 42.059 -0.153 0.000 1.121 104 L HN 0.309 nan 8.230 nan 0.000 0.501 105 H N 5.623 124.675 119.070 -0.029 0.000 3.195 105 H HA 0.024 4.660 4.556 0.133 0.000 0.241 105 H C 1.330 176.622 175.328 -0.061 0.000 1.823 105 H CA 0.286 56.325 56.048 -0.014 0.000 1.466 105 H CB -0.020 29.748 29.762 0.009 0.000 1.819 105 H HN 0.665 nan 8.280 nan 0.000 0.575 106 V N 1.781 121.645 119.914 -0.084 0.000 2.392 106 V HA -0.293 3.907 4.120 0.134 0.000 0.249 106 V C 1.600 177.552 176.094 -0.235 0.000 1.059 106 V CA 1.685 63.862 62.300 -0.204 0.000 1.051 106 V CB -0.542 31.100 31.823 -0.301 0.000 0.658 106 V HN 0.360 nan 8.190 nan 0.000 0.455 107 F N 0.651 120.558 119.950 -0.072 0.000 2.134 107 F HA -0.076 4.530 4.527 0.132 0.000 0.299 107 F C 2.580 178.332 175.800 -0.081 0.000 1.097 107 F CA 1.902 59.824 58.000 -0.131 0.000 1.264 107 F CB -0.676 38.196 39.000 -0.213 0.000 1.001 107 F HN 0.087 nan 8.300 nan 0.000 0.479 108 R N 0.171 120.747 120.500 0.126 0.000 2.075 108 R HA -0.102 4.318 4.340 0.134 0.000 0.232 108 R C 2.254 178.573 176.300 0.033 0.000 1.126 108 R CA 1.453 57.588 56.100 0.058 0.000 0.963 108 R CB -0.611 29.716 30.300 0.046 0.000 0.858 108 R HN 0.301 nan 8.270 nan 0.000 0.435 109 I N 0.742 121.327 120.570 0.024 0.000 2.286 109 I HA -0.272 3.978 4.170 0.134 0.000 0.248 109 I C 2.592 178.702 176.117 -0.013 0.000 1.115 109 I CA 1.130 62.430 61.300 0.000 0.000 1.392 109 I CB -0.439 37.550 38.000 -0.019 0.000 1.065 109 I HN 0.212 nan 8.210 nan 0.000 0.418 110 A N 0.862 123.672 122.820 -0.018 0.000 1.883 110 A HA -0.235 4.165 4.320 0.134 0.000 0.217 110 A C 2.198 179.778 177.584 -0.006 0.000 1.186 110 A CA 1.833 53.859 52.037 -0.018 0.000 0.624 110 A CB -0.575 18.421 19.000 -0.008 0.000 0.822 110 A HN 0.477 nan 8.150 nan 0.000 0.444 111 E N 0.016 120.219 120.200 0.005 0.000 2.028 111 E HA -0.128 4.302 4.350 0.134 0.000 0.191 111 E C 1.973 178.570 176.600 -0.006 0.000 0.988 111 E CA 1.221 57.620 56.400 -0.002 0.000 0.799 111 E CB -0.395 29.303 29.700 -0.003 0.000 0.755 111 E HN 0.609 nan 8.360 nan 0.000 0.447 112 L N 1.348 122.569 121.223 -0.004 0.000 2.127 112 L HA -0.140 4.280 4.340 0.134 0.000 0.211 112 L C 2.523 179.389 176.870 -0.007 0.000 1.089 112 L CA 1.278 56.116 54.840 -0.004 0.000 0.757 112 L CB -0.503 41.556 42.059 0.001 0.000 0.899 112 L HN 0.181 nan 8.230 nan 0.000 0.434 113 S N -0.723 114.971 115.700 -0.010 0.000 2.575 113 S HA 0.199 4.750 4.470 0.134 0.000 0.215 113 S C 1.332 175.921 174.600 -0.018 0.000 0.966 113 S CA 0.222 58.413 58.200 -0.015 0.000 0.911 113 S CB 0.303 63.491 63.200 -0.019 0.000 0.780 113 S HN 0.512 nan 8.310 nan 0.000 0.514 114 G N 1.958 110.748 108.800 -0.015 0.000 2.289 114 G HA2 -0.305 3.735 3.960 0.134 0.000 0.280 114 G HA3 -0.305 3.735 3.960 0.134 0.000 0.280 114 G C 0.147 175.037 174.900 -0.017 0.000 1.089 114 G CA 0.006 45.096 45.100 -0.016 0.000 0.939 114 G HN 0.972 nan 8.290 nan 0.000 0.499 115 N N -1.488 117.202 118.700 -0.016 0.000 2.740 115 N HA -0.192 4.628 4.740 0.134 0.000 0.248 115 N C 0.930 176.424 175.510 -0.027 0.000 1.062 115 N CA 1.465 54.505 53.050 -0.018 0.000 0.704 115 N CB -0.227 38.255 38.487 -0.010 0.000 0.968 115 N HN 0.619 nan 8.380 nan 0.000 0.547 116 R N -0.455 120.025 120.500 -0.034 0.000 2.727 116 R HA 0.233 4.654 4.340 0.134 0.000 0.410 116 R C -1.671 174.598 176.300 -0.052 0.000 1.101 116 R CA -0.908 55.167 56.100 -0.042 0.000 1.045 116 R CB 0.478 30.755 30.300 -0.039 0.000 1.380 116 R HN 0.390 nan 8.270 nan 0.000 0.587 117 P HA -0.197 nan 4.420 nan 0.000 0.215 117 P C 1.455 178.702 177.300 -0.089 0.000 1.157 117 P CA 0.736 63.790 63.100 -0.076 0.000 0.868 117 P CB 0.351 31.992 31.700 -0.098 0.000 0.788 118 L N 0.081 121.233 121.223 -0.120 0.000 1.989 118 L HA -0.129 4.291 4.340 0.134 0.000 0.211 118 L C 2.389 179.213 176.870 -0.077 0.000 1.071 118 L CA 2.384 57.146 54.840 -0.130 0.000 0.749 118 L CB -1.884 40.063 42.059 -0.187 0.000 0.890 118 L HN -0.040 nan 8.230 nan 0.000 0.431 119 T N -0.574 113.941 114.554 -0.066 0.000 2.674 119 T HA -0.175 4.256 4.350 0.134 0.000 0.265 119 T C 1.957 176.650 174.700 -0.012 0.000 1.039 119 T CA 2.252 64.323 62.100 -0.049 0.000 1.150 119 T CB -0.612 68.221 68.868 -0.059 0.000 0.864 119 T HN 0.412 nan 8.240 nan 0.000 0.427 120 V N 0.487 120.395 119.914 -0.011 0.000 2.295 120 V HA -0.097 4.103 4.120 0.134 0.000 0.246 120 V C 2.296 178.423 176.094 0.054 0.000 1.049 120 V CA 1.491 63.810 62.300 0.032 0.000 1.024 120 V CB -1.127 30.702 31.823 0.009 0.000 0.648 120 V HN 0.478 nan 8.190 nan 0.000 0.447 121 I N -0.667 119.907 120.570 0.005 0.000 2.226 121 I HA -0.180 4.070 4.170 0.134 0.000 0.245 121 I C 2.906 179.031 176.117 0.013 0.000 1.100 121 I CA 1.825 63.119 61.300 -0.010 0.000 1.374 121 I CB -0.367 37.606 38.000 -0.046 0.000 1.057 121 I HN 0.273 nan 8.210 nan 0.000 0.413 122 M N -0.215 119.404 119.600 0.031 0.000 2.117 122 M HA -0.246 4.314 4.480 0.134 0.000 0.262 122 M C 2.448 178.822 176.300 0.123 0.000 1.065 122 M CA 1.897 57.246 55.300 0.083 0.000 1.114 122 M CB -1.435 31.158 32.600 -0.011 0.000 1.361 122 M HN 0.295 nan 8.290 nan 0.000 0.408 123 H N 0.292 119.350 119.070 -0.021 0.000 2.321 123 H HA -0.097 4.539 4.556 0.133 0.000 0.300 123 H C 1.760 177.133 175.328 0.075 0.000 1.087 123 H CA 2.635 58.685 56.048 0.003 0.000 1.319 123 H CB -0.201 29.547 29.762 -0.022 0.000 1.379 123 H HN 0.279 nan 8.280 nan 0.000 0.501 124 T N 0.871 115.411 114.554 -0.022 0.000 2.652 124 T HA -0.151 4.279 4.350 0.134 0.000 0.267 124 T C 2.265 176.912 174.700 -0.089 0.000 1.039 124 T CA 1.819 63.870 62.100 -0.082 0.000 1.153 124 T CB -0.362 68.490 68.868 -0.025 0.000 0.863 124 T HN 0.299 nan 8.240 nan 0.000 0.428 125 I N -0.065 120.456 120.570 -0.081 0.000 2.226 125 I HA -0.141 4.109 4.170 0.134 0.000 0.245 125 I C 2.101 178.212 176.117 -0.012 0.000 1.100 125 I CA 1.336 62.530 61.300 -0.176 0.000 1.374 125 I CB -0.407 37.420 38.000 -0.289 0.000 1.057 125 I HN 0.127 nan 8.210 nan 0.000 0.413 126 F N 1.226 121.118 119.950 -0.097 0.000 2.171 126 F HA -0.219 4.389 4.527 0.134 0.000 0.300 126 F C 2.698 178.460 175.800 -0.063 0.000 1.090 126 F CA 1.459 59.439 58.000 -0.032 0.000 1.293 126 F CB -0.470 38.532 39.000 0.003 0.000 1.013 126 F HN 0.128 nan 8.300 nan 0.000 0.486 127 Q N -0.558 119.246 119.800 0.007 0.000 2.062 127 Q HA -0.203 4.217 4.340 0.134 0.000 0.196 127 Q C 2.081 178.066 176.000 -0.024 0.000 0.967 127 Q CA 1.375 57.146 55.803 -0.053 0.000 0.832 127 Q CB -0.459 28.177 28.738 -0.171 0.000 0.899 127 Q HN 0.316 nan 8.270 nan 0.000 0.442 128 E N 1.578 121.760 120.200 -0.029 0.000 2.114 128 E HA -0.201 4.229 4.350 0.134 0.000 0.199 128 E C 1.415 178.031 176.600 0.026 0.000 1.008 128 E CA 1.461 57.864 56.400 0.005 0.000 0.810 128 E CB 0.071 29.774 29.700 0.006 0.000 0.739 128 E HN 0.160 nan 8.360 nan 0.000 0.456 129 R N -0.348 120.158 120.500 0.010 0.000 2.334 129 R HA 0.088 4.508 4.340 0.134 0.000 0.216 129 R C 0.073 176.364 176.300 -0.015 0.000 0.905 129 R CA 0.630 56.735 56.100 0.009 0.000 1.064 129 R CB 0.180 30.478 30.300 -0.004 0.000 1.046 129 R HN 0.149 nan 8.270 nan 0.000 0.508 130 D N 0.057 120.452 120.400 -0.008 0.000 2.837 130 D HA -0.188 4.533 4.640 0.134 0.000 0.230 130 D C 0.502 176.797 176.300 -0.009 0.000 1.152 130 D CA 0.417 54.414 54.000 -0.006 0.000 0.736 130 D CB -0.888 39.901 40.800 -0.018 0.000 1.084 130 D HN 0.250 nan 8.370 nan 0.000 0.429 131 L N -0.718 120.505 121.223 0.001 0.000 2.141 131 L HA -0.140 4.280 4.340 0.134 0.000 0.209 131 L C 2.231 179.227 176.870 0.210 0.000 1.094 131 L CA 0.677 55.550 54.840 0.055 0.000 0.763 131 L CB -0.294 41.642 42.059 -0.205 0.000 0.908 131 L HN 0.235 nan 8.230 nan 0.000 0.437 132 L N -0.289 121.066 121.223 0.220 0.000 2.046 132 L HA -0.196 4.225 4.340 0.134 0.000 0.208 132 L C 2.485 179.435 176.870 0.133 0.000 1.077 132 L CA 1.732 56.707 54.840 0.226 0.000 0.747 132 L CB -0.638 41.534 42.059 0.188 0.000 0.896 132 L HN 0.113 nan 8.230 nan 0.000 0.432 133 K N -0.972 119.465 120.400 0.062 0.000 2.007 133 K HA -0.069 4.331 4.320 0.134 0.000 0.206 133 K C 2.098 178.665 176.600 -0.053 0.000 1.047 133 K CA 1.648 57.942 56.287 0.012 0.000 0.937 133 K CB -0.572 31.924 32.500 -0.007 0.000 0.718 133 K HN 0.202 nan 8.250 nan 0.000 0.438 134 T N 0.921 115.385 114.554 -0.151 0.000 2.685 134 T HA -0.153 4.278 4.350 0.134 0.000 0.268 134 T C 1.052 175.428 174.700 -0.541 0.000 1.034 134 T CA 1.502 63.354 62.100 -0.413 0.000 1.149 134 T CB -0.186 68.282 68.868 -0.666 0.000 0.860 134 T HN 0.100 nan 8.240 nan 0.000 0.449 135 F N 0.563 120.544 119.950 0.053 0.000 2.654 135 F HA 0.409 5.017 4.527 0.136 0.000 0.303 135 F C 0.666 176.510 175.800 0.074 0.000 1.099 135 F CA -0.852 57.190 58.000 0.069 0.000 1.270 135 F CB -0.236 38.827 39.000 0.105 0.000 1.024 135 F HN -0.088 nan 8.300 nan 0.000 0.548 136 K N 1.161 121.657 120.400 0.160 0.000 3.278 136 K HA -0.206 4.194 4.320 0.134 0.000 0.270 136 K C -0.560 176.125 176.600 0.141 0.000 0.955 136 K CA 0.367 56.727 56.287 0.121 0.000 0.723 136 K CB -1.834 30.722 32.500 0.094 0.000 1.382 136 K HN 0.348 nan 8.250 nan 0.000 0.461 137 I N 2.285 122.957 120.570 0.170 0.000 2.291 137 I HA 0.167 4.418 4.170 0.134 0.000 0.290 137 I C -1.567 174.610 176.117 0.100 0.000 1.050 137 I CA -2.324 59.059 61.300 0.139 0.000 1.245 137 I CB 0.483 38.600 38.000 0.194 0.000 1.405 137 I HN -0.036 nan 8.210 nan 0.000 0.478 138 P HA -0.057 nan 4.420 nan 0.000 0.264 138 P C 0.974 178.305 177.300 0.052 0.000 1.193 138 P CA 0.159 63.291 63.100 0.053 0.000 0.763 138 P CB 1.691 33.413 31.700 0.036 0.000 0.810 139 V N 3.507 123.460 119.914 0.065 0.000 2.324 139 V HA -0.283 3.918 4.120 0.134 0.000 0.250 139 V C 2.041 178.155 176.094 0.034 0.000 1.060 139 V CA 2.822 65.166 62.300 0.074 0.000 1.042 139 V CB -0.896 30.981 31.823 0.090 0.000 0.650 139 V HN 0.656 nan 8.190 nan 0.000 0.450 140 D N -1.563 118.850 120.400 0.021 0.000 2.117 140 D HA -0.178 4.542 4.640 0.134 0.000 0.197 140 D C 1.976 178.279 176.300 0.005 0.000 0.987 140 D CA 1.955 55.959 54.000 0.006 0.000 0.829 140 D CB -0.981 39.823 40.800 0.008 0.000 0.961 140 D HN 0.489 nan 8.370 nan 0.000 0.460 141 T N 1.093 115.652 114.554 0.008 0.000 2.777 141 T HA -0.096 4.334 4.350 0.134 0.000 0.266 141 T C 1.940 176.640 174.700 0.000 0.000 1.040 141 T CA 0.949 63.051 62.100 0.003 0.000 1.141 141 T CB -0.387 68.474 68.868 -0.012 0.000 0.868 141 T HN 0.075 nan 8.240 nan 0.000 0.444 142 L N 1.282 122.496 121.223 -0.016 0.000 1.970 142 L HA -0.003 4.418 4.340 0.134 0.000 0.212 142 L C 2.196 179.053 176.870 -0.021 0.000 1.071 142 L CA 1.687 56.498 54.840 -0.048 0.000 0.751 142 L CB -0.666 41.358 42.059 -0.060 0.000 0.889 142 L HN 0.256 nan 8.230 nan 0.000 0.432 143 I N -1.074 119.479 120.570 -0.028 0.000 2.286 143 I HA -0.282 3.968 4.170 0.134 0.000 0.248 143 I C 2.196 178.294 176.117 -0.033 0.000 1.115 143 I CA 1.522 62.790 61.300 -0.054 0.000 1.392 143 I CB -0.726 37.215 38.000 -0.099 0.000 1.065 143 I HN 0.337 nan 8.210 nan 0.000 0.418 144 T N 0.046 114.597 114.554 -0.006 0.000 2.708 144 T HA -0.257 4.173 4.350 0.134 0.000 0.266 144 T C 1.804 176.510 174.700 0.010 0.000 1.037 144 T CA 1.590 63.692 62.100 0.003 0.000 1.146 144 T CB -0.469 68.411 68.868 0.020 0.000 0.865 144 T HN 0.370 nan 8.240 nan 0.000 0.435 145 Y N 1.645 121.908 120.300 -0.062 0.000 2.224 145 Y HA -0.033 4.598 4.550 0.136 0.000 0.289 145 Y C 1.987 177.858 175.900 -0.048 0.000 1.146 145 Y CA 1.017 59.082 58.100 -0.059 0.000 1.182 145 Y CB -0.473 37.929 38.460 -0.096 0.000 0.983 145 Y HN 0.121 nan 8.280 nan 0.000 0.524 146 L N -0.621 120.568 121.223 -0.055 0.000 2.046 146 L HA -0.283 4.138 4.340 0.134 0.000 0.208 146 L C 2.506 179.288 176.870 -0.147 0.000 1.077 146 L CA 1.756 56.528 54.840 -0.114 0.000 0.747 146 L CB -0.538 41.484 42.059 -0.061 0.000 0.896 146 L HN 0.326 nan 8.230 nan 0.000 0.432 147 M N -1.073 118.464 119.600 -0.104 0.000 2.132 147 M HA -0.167 4.394 4.480 0.134 0.000 0.263 147 M C 2.299 178.558 176.300 -0.068 0.000 1.065 147 M CA 1.853 57.110 55.300 -0.071 0.000 1.122 147 M CB -0.644 31.926 32.600 -0.050 0.000 1.365 147 M HN 0.208 nan 8.290 nan 0.000 0.411 148 T N 1.266 115.752 114.554 -0.113 0.000 2.746 148 T HA -0.141 4.289 4.350 0.134 0.000 0.267 148 T C 1.701 176.354 174.700 -0.079 0.000 1.039 148 T CA 1.246 63.302 62.100 -0.074 0.000 1.142 148 T CB -0.306 68.484 68.868 -0.129 0.000 0.866 148 T HN 0.248 nan 8.240 nan 0.000 0.444 149 L N 1.263 122.281 121.223 -0.341 0.000 2.056 149 L HA 0.034 4.454 4.340 0.134 0.000 0.207 149 L C 2.426 179.339 176.870 0.072 0.000 1.078 149 L CA 1.916 56.593 54.840 -0.271 0.000 0.749 149 L CB -0.602 41.177 42.059 -0.468 0.000 0.901 149 L HN 0.236 nan 8.230 nan 0.000 0.433 150 E N -0.732 119.502 120.200 0.055 0.000 2.110 150 E HA -0.251 4.180 4.350 0.134 0.000 0.193 150 E C 1.630 178.339 176.600 0.182 0.000 0.988 150 E CA 1.466 57.953 56.400 0.144 0.000 0.804 150 E CB -0.052 29.652 29.700 0.006 0.000 0.745 150 E HN 0.531 nan 8.360 nan 0.000 0.458 151 D N -0.432 120.031 120.400 0.105 0.000 2.218 151 D HA -0.135 4.586 4.640 0.134 0.000 0.204 151 D C 0.981 177.277 176.300 -0.007 0.000 0.976 151 D CA 0.995 55.021 54.000 0.043 0.000 0.853 151 D CB -0.207 40.593 40.800 -0.000 0.000 0.939 151 D HN 0.372 nan 8.370 nan 0.000 0.481 152 H N -1.666 117.420 119.070 0.026 0.000 2.533 152 H HA 0.136 4.757 4.556 0.109 0.000 0.271 152 H C -0.398 174.937 175.328 0.012 0.000 1.000 152 H CA 0.016 56.065 56.048 0.002 0.000 1.149 152 H CB -0.252 29.464 29.762 -0.077 0.000 1.375 152 H HN 0.118 nan 8.280 nan 0.000 0.582 153 Y N 0.539 120.937 120.300 0.163 0.000 2.323 153 Y HA 0.158 4.806 4.550 0.164 0.000 0.331 153 Y C 0.499 176.553 175.900 0.257 0.000 1.092 153 Y CA -0.609 57.591 58.100 0.167 0.000 1.150 153 Y CB 0.621 39.114 38.460 0.056 0.000 1.200 153 Y HN 0.253 nan 8.280 nan 0.000 0.472 154 H N 2.379 121.549 119.070 0.166 0.000 2.742 154 H HA 0.225 4.809 4.556 0.047 0.000 0.302 154 H C 0.372 175.765 175.328 0.108 0.000 1.069 154 H CA -0.070 56.044 56.048 0.111 0.000 1.446 154 H CB 1.280 31.106 29.762 0.106 0.000 1.462 154 H HN 0.943 nan 8.280 nan 0.000 0.499 155 A N 3.358 126.279 122.820 0.169 0.000 2.168 155 A HA -0.149 4.251 4.320 0.134 0.000 0.215 155 A C 1.738 179.379 177.584 0.096 0.000 1.152 155 A CA 1.088 53.189 52.037 0.106 0.000 0.716 155 A CB -0.071 18.962 19.000 0.055 0.000 0.794 155 A HN 0.840 nan 8.150 nan 0.000 0.465 156 D N -0.664 119.805 120.400 0.115 0.000 2.349 156 D HA 0.043 4.763 4.640 0.134 0.000 0.215 156 D C 0.137 176.509 176.300 0.119 0.000 1.016 156 D CA 0.166 54.224 54.000 0.096 0.000 0.870 156 D CB -0.244 40.604 40.800 0.081 0.000 0.917 156 D HN 0.137 nan 8.370 nan 0.000 0.524 157 V N 1.639 121.648 119.914 0.159 0.000 2.406 157 V HA 0.349 4.549 4.120 0.134 0.000 0.272 157 V C 1.558 177.724 176.094 0.121 0.000 1.043 157 V CA -0.152 62.239 62.300 0.152 0.000 0.915 157 V CB 1.019 32.949 31.823 0.178 0.000 0.988 157 V HN 0.199 nan 8.190 nan 0.000 0.466 158 A N 4.258 127.144 122.820 0.109 0.000 1.933 158 A HA -0.176 4.224 4.320 0.134 0.000 0.218 158 A C 1.777 179.436 177.584 0.125 0.000 1.175 158 A CA 1.951 54.046 52.037 0.097 0.000 0.628 158 A CB -0.314 18.733 19.000 0.078 0.000 0.814 158 A HN 0.914 nan 8.150 nan 0.000 0.444 159 Y N -1.149 119.139 120.300 -0.021 0.000 2.583 159 Y HA 0.210 4.838 4.550 0.130 0.000 0.270 159 Y C 0.824 176.582 175.900 -0.236 0.000 1.113 159 Y CA 0.484 58.512 58.100 -0.121 0.000 1.307 159 Y CB 0.109 38.368 38.460 -0.336 0.000 1.369 159 Y HN 0.351 nan 8.280 nan 0.000 0.506 160 H N 2.121 121.123 119.070 -0.113 0.000 3.680 160 H HA 0.157 4.797 4.556 0.140 0.000 0.204 160 H C -0.651 174.665 175.328 -0.019 0.000 1.738 160 H CA 0.094 55.992 56.048 -0.249 0.000 1.409 160 H CB -1.109 28.265 29.762 -0.646 0.000 1.730 160 H HN 0.412 nan 8.280 nan 0.000 0.684 161 N N -0.847 117.891 118.700 0.064 0.000 3.100 161 N HA 0.038 4.858 4.740 0.134 0.000 0.344 161 N C 1.115 176.552 175.510 -0.121 0.000 1.413 161 N CA -0.868 52.274 53.050 0.153 0.000 0.752 161 N CB 0.291 38.839 38.487 0.102 0.000 1.519 161 N HN 0.106 nan 8.380 nan 0.000 0.620 162 N N 0.086 118.664 118.700 -0.203 0.000 2.289 162 N HA -0.112 4.708 4.740 0.134 0.000 0.184 162 N C 1.185 176.493 175.510 -0.336 0.000 1.016 162 N CA 1.137 53.884 53.050 -0.506 0.000 0.872 162 N CB -0.483 37.872 38.487 -0.221 0.000 0.973 162 N HN 0.651 nan 8.380 nan 0.000 0.433 163 I N 0.411 120.890 120.570 -0.152 0.000 2.286 163 I HA -0.221 4.029 4.170 0.134 0.000 0.245 163 I C 2.587 178.680 176.117 -0.039 0.000 1.104 163 I CA 1.331 62.582 61.300 -0.081 0.000 1.397 163 I CB -0.471 37.529 38.000 -0.001 0.000 1.072 163 I HN 0.198 nan 8.210 nan 0.000 0.417 164 H N 1.447 120.404 119.070 -0.189 0.000 2.389 164 H HA -0.078 4.557 4.556 0.131 0.000 0.299 164 H C 2.130 177.259 175.328 -0.333 0.000 1.081 164 H CA 1.667 57.459 56.048 -0.426 0.000 1.345 164 H CB 0.028 29.390 29.762 -0.667 0.000 1.393 164 H HN 0.260 nan 8.280 nan 0.000 0.520 165 A N 0.950 123.498 122.820 -0.454 0.000 1.902 165 A HA -0.027 4.374 4.320 0.134 0.000 0.217 165 A C 2.640 180.020 177.584 -0.341 0.000 1.181 165 A CA 1.664 53.432 52.037 -0.448 0.000 0.623 165 A CB -1.365 17.173 19.000 -0.771 0.000 0.818 165 A HN 0.625 nan 8.150 nan 0.000 0.443 166 A N 0.013 122.645 122.820 -0.314 0.000 1.877 166 A HA -0.219 4.181 4.320 0.134 0.000 0.216 166 A C 1.855 179.309 177.584 -0.217 0.000 1.186 166 A CA 2.245 54.151 52.037 -0.218 0.000 0.620 166 A CB -0.759 18.131 19.000 -0.184 0.000 0.822 166 A HN 0.545 nan 8.150 nan 0.000 0.443 167 D N -0.552 119.690 120.400 -0.264 0.000 2.117 167 D HA -0.122 4.598 4.640 0.134 0.000 0.197 167 D C 1.756 177.850 176.300 -0.344 0.000 0.987 167 D CA 1.592 55.416 54.000 -0.294 0.000 0.829 167 D CB -0.090 40.514 40.800 -0.326 0.000 0.961 167 D HN 0.153 nan 8.370 nan 0.000 0.460 168 V N -0.297 119.369 119.914 -0.414 0.000 2.427 168 V HA -0.164 4.036 4.120 0.134 0.000 0.248 168 V C 2.567 178.529 176.094 -0.220 0.000 1.051 168 V CA 1.035 63.114 62.300 -0.368 0.000 1.048 168 V CB -0.227 31.309 31.823 -0.478 0.000 0.666 168 V HN 0.146 nan 8.190 nan 0.000 0.456 169 V N -0.253 119.561 119.914 -0.166 0.000 2.270 169 V HA -0.268 3.932 4.120 0.134 0.000 0.245 169 V C 2.539 178.622 176.094 -0.017 0.000 1.043 169 V CA 2.213 64.473 62.300 -0.066 0.000 1.014 169 V CB -0.599 31.199 31.823 -0.042 0.000 0.645 169 V HN 0.537 nan 8.190 nan 0.000 0.447 170 Q N -0.156 119.611 119.800 -0.056 0.000 2.124 170 Q HA -0.174 4.247 4.340 0.134 0.000 0.202 170 Q C 2.366 178.384 176.000 0.030 0.000 0.977 170 Q CA 2.120 57.925 55.803 0.002 0.000 0.850 170 Q CB -0.136 28.562 28.738 -0.066 0.000 0.901 170 Q HN 0.642 nan 8.270 nan 0.000 0.429 171 S N -0.141 115.501 115.700 -0.096 0.000 2.368 171 S HA -0.086 4.465 4.470 0.134 0.000 0.224 171 S C 1.955 176.633 174.600 0.130 0.000 1.029 171 S CA 1.531 59.682 58.200 -0.082 0.000 0.988 171 S CB -0.323 62.713 63.200 -0.272 0.000 0.838 171 S HN 0.454 nan 8.310 nan 0.000 0.462 172 T N 0.668 115.248 114.554 0.043 0.000 2.788 172 T HA -0.153 4.277 4.350 0.134 0.000 0.268 172 T C 1.704 176.472 174.700 0.113 0.000 1.044 172 T CA 1.738 63.864 62.100 0.043 0.000 1.139 172 T CB -0.410 68.448 68.868 -0.017 0.000 0.867 172 T HN 0.563 nan 8.240 nan 0.000 0.454 173 H N 0.880 119.978 119.070 0.047 0.000 2.353 173 H HA -0.012 4.624 4.556 0.134 0.000 0.300 173 H C 2.011 177.403 175.328 0.107 0.000 1.090 173 H CA 1.463 57.549 56.048 0.063 0.000 1.327 173 H CB -0.599 29.192 29.762 0.047 0.000 1.383 173 H HN 0.140 nan 8.280 nan 0.000 0.508 174 V N 0.737 120.671 119.914 0.033 0.000 2.307 174 V HA -0.228 3.972 4.120 0.134 0.000 0.245 174 V C 2.757 178.909 176.094 0.097 0.000 1.045 174 V CA 1.768 64.098 62.300 0.050 0.000 1.024 174 V CB -0.645 31.379 31.823 0.335 0.000 0.651 174 V HN 0.414 nan 8.190 nan 0.000 0.449 175 L N -0.701 120.637 121.223 0.192 0.000 2.079 175 L HA -0.202 4.218 4.340 0.134 0.000 0.210 175 L C 2.389 179.372 176.870 0.188 0.000 1.081 175 L CA 1.476 56.432 54.840 0.193 0.000 0.752 175 L CB -0.565 41.571 42.059 0.128 0.000 0.896 175 L HN 0.321 nan 8.230 nan 0.000 0.433 176 L N -0.956 120.338 121.223 0.119 0.000 2.201 176 L HA -0.144 4.276 4.340 0.134 0.000 0.212 176 L C 2.279 179.209 176.870 0.100 0.000 1.105 176 L CA 0.778 55.700 54.840 0.137 0.000 0.775 176 L CB -0.263 41.852 42.059 0.094 0.000 0.913 176 L HN 0.151 nan 8.230 nan 0.000 0.440 177 S N -1.691 114.015 115.700 0.011 0.000 2.593 177 S HA -0.031 4.520 4.470 0.134 0.000 0.217 177 S C 0.961 175.571 174.600 0.016 0.000 0.966 177 S CA 0.046 58.236 58.200 -0.017 0.000 0.914 177 S CB -0.225 62.908 63.200 -0.111 0.000 0.776 177 S HN 0.352 nan 8.310 nan 0.000 0.523 178 T N 3.247 117.836 114.554 0.058 0.000 2.934 178 T HA 0.057 4.487 4.350 0.134 0.000 0.306 178 T C -1.680 173.027 174.700 0.011 0.000 1.042 178 T CA -1.272 60.855 62.100 0.046 0.000 1.145 178 T CB 0.645 69.574 68.868 0.101 0.000 0.982 178 T HN 0.010 nan 8.240 nan 0.000 0.544 179 P HA -0.097 nan 4.420 nan 0.000 0.216 179 P C 1.082 178.353 177.300 -0.048 0.000 1.154 179 P CA 1.304 64.384 63.100 -0.033 0.000 0.865 179 P CB -0.010 31.663 31.700 -0.045 0.000 0.789 180 A N -1.640 121.140 122.820 -0.065 0.000 2.248 180 A HA -0.047 4.353 4.320 0.134 0.000 0.210 180 A C 1.656 179.180 177.584 -0.100 0.000 1.174 180 A CA 1.067 53.048 52.037 -0.093 0.000 0.750 180 A CB -1.180 17.740 19.000 -0.133 0.000 0.780 180 A HN 0.205 nan 8.150 nan 0.000 0.478 181 L N -1.000 120.186 121.223 -0.061 0.000 3.135 181 L HA 0.176 4.597 4.340 0.134 0.000 0.279 181 L C -0.151 176.687 176.870 -0.055 0.000 1.200 181 L CA -0.343 54.454 54.840 -0.071 0.000 1.016 181 L CB 0.248 42.331 42.059 0.041 0.000 1.391 181 L HN 0.257 nan 8.230 nan 0.000 0.588 182 E N 1.478 121.654 120.200 -0.040 0.000 2.558 182 E HA 0.040 4.470 4.350 0.134 0.000 0.255 182 E C 1.198 177.772 176.600 -0.043 0.000 0.968 182 E CA 0.673 57.058 56.400 -0.026 0.000 0.939 182 E CB 0.439 30.123 29.700 -0.027 0.000 0.921 182 E HN 0.339 nan 8.360 nan 0.000 0.477 183 A N 2.458 125.267 122.820 -0.019 0.000 2.945 183 A HA -0.260 4.140 4.320 0.134 0.000 0.263 183 A C 1.334 178.879 177.584 -0.064 0.000 1.293 183 A CA 1.143 53.166 52.037 -0.023 0.000 0.944 183 A CB -2.026 16.958 19.000 -0.027 0.000 1.093 183 A HN 0.450 nan 8.150 nan 0.000 0.786 184 V N -1.781 118.052 119.914 -0.135 0.000 2.346 184 V HA 0.060 4.260 4.120 0.134 0.000 0.244 184 V C 1.233 177.130 176.094 -0.328 0.000 1.037 184 V CA 1.839 63.954 62.300 -0.308 0.000 1.029 184 V CB -0.424 31.071 31.823 -0.547 0.000 0.663 184 V HN 0.524 nan 8.190 nan 0.000 0.454 185 F N 0.945 120.907 119.950 0.019 0.000 2.399 185 F HA 0.456 5.064 4.527 0.136 0.000 0.334 185 F C 1.045 176.868 175.800 0.039 0.000 1.097 185 F CA -1.077 56.943 58.000 0.032 0.000 1.076 185 F CB 0.755 39.779 39.000 0.041 0.000 1.162 185 F HN 0.003 nan 8.300 nan 0.000 0.495 186 T N -1.965 112.750 114.554 0.269 0.000 2.766 186 T HA 0.078 4.509 4.350 0.134 0.000 0.295 186 T C 0.859 175.669 174.700 0.185 0.000 1.024 186 T CA -0.684 61.521 62.100 0.176 0.000 1.018 186 T CB 0.696 69.656 68.868 0.155 0.000 1.002 186 T HN 0.556 nan 8.240 nan 0.000 0.532 187 D N -0.159 120.342 120.400 0.169 0.000 2.264 187 D HA -0.055 4.665 4.640 0.134 0.000 0.208 187 D C 1.771 178.313 176.300 0.405 0.000 0.966 187 D CA 0.586 54.724 54.000 0.229 0.000 0.864 187 D CB 0.030 40.888 40.800 0.096 0.000 0.933 187 D HN 0.369 nan 8.370 nan 0.000 0.499 188 L N 1.239 122.674 121.223 0.353 0.000 2.095 188 L HA -0.061 4.360 4.340 0.134 0.000 0.204 188 L C 1.982 178.875 176.870 0.040 0.000 1.080 188 L CA 1.519 56.459 54.840 0.167 0.000 0.759 188 L CB -0.185 41.951 42.059 0.127 0.000 0.914 188 L HN -0.132 nan 8.230 nan 0.000 0.439 189 E N -0.436 119.815 120.200 0.084 0.000 2.106 189 E HA -0.199 4.231 4.350 0.134 0.000 0.192 189 E C 2.259 178.829 176.600 -0.051 0.000 0.984 189 E CA 1.496 57.904 56.400 0.014 0.000 0.806 189 E CB -0.149 29.594 29.700 0.072 0.000 0.750 189 E HN 0.522 nan 8.360 nan 0.000 0.458 190 I N 0.803 121.388 120.570 0.025 0.000 2.252 190 I HA -0.241 4.010 4.170 0.134 0.000 0.245 190 I C 2.464 178.584 176.117 0.004 0.000 1.102 190 I CA 0.520 61.829 61.300 0.015 0.000 1.385 190 I CB -0.144 37.904 38.000 0.080 0.000 1.064 190 I HN 0.143 nan 8.210 nan 0.000 0.414 191 L N 1.332 122.559 121.223 0.006 0.000 2.046 191 L HA -0.163 4.257 4.340 0.134 0.000 0.208 191 L C 2.558 179.447 176.870 0.031 0.000 1.077 191 L CA 2.139 56.954 54.840 -0.042 0.000 0.747 191 L CB -0.803 41.131 42.059 -0.208 0.000 0.896 191 L HN 0.184 nan 8.230 nan 0.000 0.432 192 A N -0.356 122.455 122.820 -0.015 0.000 1.883 192 A HA -0.136 4.264 4.320 0.134 0.000 0.217 192 A C 2.466 180.108 177.584 0.096 0.000 1.186 192 A CA 2.076 54.137 52.037 0.040 0.000 0.624 192 A CB -1.283 17.714 19.000 -0.006 0.000 0.822 192 A HN 0.597 nan 8.150 nan 0.000 0.444 193 A N -0.301 122.526 122.820 0.012 0.000 1.902 193 A HA -0.044 4.356 4.320 0.134 0.000 0.217 193 A C 2.139 179.751 177.584 0.046 0.000 1.181 193 A CA 1.502 53.532 52.037 -0.011 0.000 0.623 193 A CB -0.569 18.372 19.000 -0.099 0.000 0.818 193 A HN 0.508 nan 8.150 nan 0.000 0.443 194 I N -2.037 118.588 120.570 0.093 0.000 2.202 194 I HA -0.190 4.060 4.170 0.134 0.000 0.242 194 I C 2.351 178.605 176.117 0.229 0.000 1.091 194 I CA 1.471 62.859 61.300 0.146 0.000 1.368 194 I CB -0.389 37.703 38.000 0.155 0.000 1.058 194 I HN 0.424 nan 8.210 nan 0.000 0.410 195 F N 2.064 122.110 119.950 0.160 0.000 2.095 195 F HA -0.272 4.337 4.527 0.137 0.000 0.298 195 F C 2.508 178.377 175.800 0.115 0.000 1.104 195 F CA 1.551 59.668 58.000 0.194 0.000 1.232 195 F CB -0.476 38.665 39.000 0.234 0.000 0.987 195 F HN 0.012 nan 8.300 nan 0.000 0.475 196 A N -0.547 122.331 122.820 0.097 0.000 1.908 196 A HA -0.200 4.201 4.320 0.134 0.000 0.218 196 A C 2.356 179.913 177.584 -0.046 0.000 1.181 196 A CA 2.168 54.190 52.037 -0.026 0.000 0.627 196 A CB -1.299 17.740 19.000 0.065 0.000 0.818 196 A HN 0.465 nan 8.150 nan 0.000 0.445 197 S N -0.212 115.472 115.700 -0.026 0.000 2.382 197 S HA -0.018 4.532 4.470 0.134 0.000 0.228 197 S C 2.295 176.922 174.600 0.045 0.000 1.027 197 S CA 1.123 59.294 58.200 -0.049 0.000 0.991 197 S CB -0.456 62.698 63.200 -0.076 0.000 0.823 197 S HN 0.812 nan 8.310 nan 0.000 0.469 198 A N 1.874 124.682 122.820 -0.020 0.000 1.902 198 A HA -0.034 4.367 4.320 0.134 0.000 0.217 198 A C 2.069 179.644 177.584 -0.014 0.000 1.181 198 A CA 1.517 53.534 52.037 -0.033 0.000 0.623 198 A CB -0.693 18.290 19.000 -0.027 0.000 0.818 198 A HN 0.684 nan 8.150 nan 0.000 0.443 199 I N -3.117 117.347 120.570 -0.176 0.000 3.883 199 I HA 0.060 4.310 4.170 0.134 0.000 0.326 199 I C 1.890 177.943 176.117 -0.107 0.000 1.283 199 I CA 0.724 61.911 61.300 -0.188 0.000 1.161 199 I CB -0.535 37.177 38.000 -0.479 0.000 1.012 199 I HN 0.493 nan 8.210 nan 0.000 0.421 200 H N 0.813 119.822 119.070 -0.103 0.000 2.518 200 H HA -0.126 4.515 4.556 0.143 0.000 0.292 200 H C 0.108 175.294 175.328 -0.238 0.000 1.068 200 H CA 1.537 57.539 56.048 -0.077 0.000 1.275 200 H CB -0.173 29.573 29.762 -0.027 0.000 1.375 200 H HN 0.417 nan 8.280 nan 0.000 0.563 201 D N 0.706 120.598 120.400 -0.848 0.000 2.556 201 D HA 0.101 4.822 4.640 0.134 0.000 0.237 201 D C -0.038 175.782 176.300 -0.800 0.000 1.296 201 D CA -0.293 53.059 54.000 -1.080 0.000 0.807 201 D CB 0.829 41.360 40.800 -0.447 0.000 1.084 201 D HN 0.118 nan 8.370 nan 0.000 0.510 202 V N 1.639 121.100 119.914 -0.756 0.000 2.644 202 V HA -0.051 4.149 4.120 0.134 0.000 0.305 202 V C 0.636 176.512 176.094 -0.362 0.000 1.053 202 V CA 1.008 62.699 62.300 -1.016 0.000 1.186 202 V CB 0.530 31.978 31.823 -0.626 0.000 0.895 202 V HN 0.401 nan 8.190 nan 0.000 0.490 203 D N 3.225 123.406 120.400 -0.366 0.000 2.907 203 D HA -0.217 4.504 4.640 0.134 0.000 0.226 203 D C 0.076 176.285 176.300 -0.151 0.000 1.141 203 D CA 1.237 55.219 54.000 -0.030 0.000 0.779 203 D CB -1.491 39.418 40.800 0.183 0.000 1.095 203 D HN 0.894 nan 8.370 nan 0.000 0.430 204 H N 0.054 118.925 119.070 -0.330 0.000 2.848 204 H HA 0.160 4.803 4.556 0.145 0.000 0.317 204 H C -1.472 173.568 175.328 -0.480 0.000 1.046 204 H CA -0.528 55.415 56.048 -0.175 0.000 1.470 204 H CB 1.335 31.048 29.762 -0.082 0.000 1.483 204 H HN 0.135 nan 8.280 nan 0.000 0.548 205 P HA 0.051 nan 4.420 nan 0.000 0.236 205 P C 0.635 178.021 177.300 0.143 0.000 1.177 205 P CA 1.309 64.421 63.100 0.020 0.000 0.773 205 P CB 0.627 32.342 31.700 0.026 0.000 0.878 206 G N -0.371 108.632 108.800 0.338 0.000 2.141 206 G HA2 -0.149 3.892 3.960 0.134 0.000 0.231 206 G HA3 -0.149 3.892 3.960 0.134 0.000 0.231 206 G C 0.019 174.989 174.900 0.116 0.000 0.984 206 G CA 0.040 45.277 45.100 0.229 0.000 0.660 206 G HN 0.558 nan 8.290 nan 0.000 0.525 207 V N -1.837 118.111 119.914 0.056 0.000 3.040 207 V HA 0.954 5.154 4.120 0.134 0.000 0.312 207 V C 0.590 176.673 176.094 -0.018 0.000 1.115 207 V CA -0.141 62.092 62.300 -0.112 0.000 0.998 207 V CB 1.493 33.039 31.823 -0.462 0.000 1.042 207 V HN 1.424 nan 8.190 nan 0.000 0.433 208 S N 1.599 117.287 115.700 -0.019 0.000 2.624 208 S HA 0.257 4.807 4.470 0.134 0.000 0.263 208 S C 0.789 175.407 174.600 0.030 0.000 1.287 208 S CA -0.036 58.166 58.200 0.003 0.000 0.990 208 S CB 0.450 63.630 63.200 -0.034 0.000 0.950 208 S HN 0.812 nan 8.310 nan 0.000 0.561 209 N N 0.759 119.460 118.700 0.003 0.000 2.104 209 N HA -0.146 4.675 4.740 0.134 0.000 0.190 209 N C 1.737 177.267 175.510 0.033 0.000 1.024 209 N CA 1.519 54.570 53.050 0.001 0.000 0.853 209 N CB -0.777 37.704 38.487 -0.009 0.000 1.008 209 N HN 0.752 nan 8.380 nan 0.000 0.424 210 Q N 0.265 120.087 119.800 0.037 0.000 2.084 210 Q HA -0.049 4.371 4.340 0.134 0.000 0.202 210 Q C 1.834 177.867 176.000 0.055 0.000 0.978 210 Q CA 1.118 56.940 55.803 0.031 0.000 0.844 210 Q CB -0.600 28.149 28.738 0.018 0.000 0.898 210 Q HN 0.386 nan 8.270 nan 0.000 0.426 211 F N -0.147 119.777 119.950 -0.044 0.000 2.126 211 F HA -0.173 4.426 4.527 0.120 0.000 0.299 211 F C 1.561 177.342 175.800 -0.031 0.000 1.096 211 F CA 1.387 59.367 58.000 -0.034 0.000 1.255 211 F CB -0.146 38.836 39.000 -0.031 0.000 0.997 211 F HN 0.099 nan 8.300 nan 0.000 0.479 212 L N -0.230 121.113 121.223 0.200 0.000 2.046 212 L HA -0.232 4.188 4.340 0.134 0.000 0.208 212 L C 2.442 179.299 176.870 -0.021 0.000 1.077 212 L CA 1.382 56.275 54.840 0.088 0.000 0.747 212 L CB -0.710 41.385 42.059 0.060 0.000 0.896 212 L HN 0.201 nan 8.230 nan 0.000 0.432 213 I N -0.099 120.458 120.570 -0.021 0.000 2.202 213 I HA -0.267 3.983 4.170 0.134 0.000 0.242 213 I C 2.203 178.273 176.117 -0.079 0.000 1.091 213 I CA 1.086 62.364 61.300 -0.037 0.000 1.368 213 I CB -0.425 37.563 38.000 -0.019 0.000 1.058 213 I HN 0.311 nan 8.210 nan 0.000 0.410 214 N N 0.484 119.113 118.700 -0.118 0.000 2.205 214 N HA -0.150 4.670 4.740 0.134 0.000 0.186 214 N C 1.741 177.132 175.510 -0.198 0.000 1.015 214 N CA 1.997 54.953 53.050 -0.156 0.000 0.862 214 N CB -0.608 37.765 38.487 -0.191 0.000 0.986 214 N HN 0.475 nan 8.380 nan 0.000 0.429 215 T N -2.194 112.202 114.554 -0.263 0.000 3.107 215 T HA 0.102 4.532 4.350 0.134 0.000 0.249 215 T C 0.231 174.856 174.700 -0.126 0.000 1.096 215 T CA -0.333 61.626 62.100 -0.235 0.000 1.012 215 T CB -0.099 68.574 68.868 -0.325 0.000 0.977 215 T HN -0.001 nan 8.240 nan 0.000 0.527 216 N N 1.941 120.583 118.700 -0.096 0.000 2.740 216 N HA -0.156 4.664 4.740 0.134 0.000 0.248 216 N C 0.071 175.552 175.510 -0.049 0.000 1.062 216 N CA 1.027 54.041 53.050 -0.061 0.000 0.704 216 N CB -2.059 36.396 38.487 -0.053 0.000 0.968 216 N HN 0.924 nan 8.380 nan 0.000 0.547 217 S N -1.171 114.501 115.700 -0.045 0.000 2.573 217 S HA 0.083 4.633 4.470 0.134 0.000 0.277 217 S C 1.405 175.986 174.600 -0.032 0.000 1.346 217 S CA 0.077 58.261 58.200 -0.027 0.000 1.034 217 S CB 1.852 65.049 63.200 -0.006 0.000 0.879 217 S HN 0.405 nan 8.310 nan 0.000 0.528 218 E N 0.578 120.758 120.200 -0.034 0.000 2.118 218 E HA -0.200 4.231 4.350 0.134 0.000 0.195 218 E C 1.643 178.204 176.600 -0.065 0.000 0.992 218 E CA 1.070 57.441 56.400 -0.047 0.000 0.804 218 E CB -0.189 29.486 29.700 -0.041 0.000 0.741 218 E HN 0.647 nan 8.360 nan 0.000 0.458 219 L N 0.734 121.918 121.223 -0.065 0.000 2.046 219 L HA -0.078 4.343 4.340 0.134 0.000 0.208 219 L C 2.346 179.228 176.870 0.019 0.000 1.077 219 L CA 2.094 56.900 54.840 -0.056 0.000 0.747 219 L CB -0.911 41.075 42.059 -0.121 0.000 0.896 219 L HN 0.258 nan 8.230 nan 0.000 0.432 220 A N -1.316 121.507 122.820 0.005 0.000 1.969 220 A HA -0.127 4.274 4.320 0.134 0.000 0.218 220 A C 2.292 179.879 177.584 0.005 0.000 1.169 220 A CA 1.400 53.453 52.037 0.026 0.000 0.635 220 A CB -0.640 18.362 19.000 0.002 0.000 0.810 220 A HN 0.426 nan 8.150 nan 0.000 0.445 221 L N -1.646 119.558 121.223 -0.032 0.000 2.093 221 L HA -0.158 4.262 4.340 0.134 0.000 0.208 221 L C 2.696 179.512 176.870 -0.090 0.000 1.085 221 L CA 1.530 56.341 54.840 -0.049 0.000 0.755 221 L CB -0.279 41.749 42.059 -0.052 0.000 0.904 221 L HN 0.496 nan 8.230 nan 0.000 0.435 222 M N -0.999 118.506 119.600 -0.160 0.000 2.200 222 M HA -0.188 4.372 4.480 0.134 0.000 0.265 222 M C 1.259 177.297 176.300 -0.436 0.000 1.066 222 M CA 1.908 57.008 55.300 -0.334 0.000 1.127 222 M CB -0.263 32.043 32.600 -0.490 0.000 1.379 222 M HN 0.088 nan 8.290 nan 0.000 0.420 223 Y N 0.784 121.076 120.300 -0.014 0.000 2.524 223 Y HA 0.337 4.952 4.550 0.107 0.000 0.266 223 Y C 0.299 176.194 175.900 -0.008 0.000 1.180 223 Y CA -0.646 57.450 58.100 -0.007 0.000 1.244 223 Y CB -0.594 37.860 38.460 -0.010 0.000 1.125 223 Y HN 0.322 nan 8.280 nan 0.000 0.524 224 N N 1.312 120.057 118.700 0.075 0.000 2.725 224 N HA -0.237 4.584 4.740 0.134 0.000 0.251 224 N C -0.728 174.815 175.510 0.056 0.000 1.031 224 N CA 1.320 54.399 53.050 0.049 0.000 0.720 224 N CB -1.141 37.373 38.487 0.044 0.000 0.930 224 N HN 0.468 nan 8.380 nan 0.000 0.543 225 D N -2.200 118.235 120.400 0.058 0.000 2.955 225 D HA -0.166 4.554 4.640 0.134 0.000 0.226 225 D C -0.704 175.620 176.300 0.041 0.000 1.178 225 D CA 1.521 55.545 54.000 0.040 0.000 0.808 225 D CB -1.449 39.362 40.800 0.019 0.000 1.099 225 D HN 0.495 nan 8.370 nan 0.000 0.421 226 S N -0.474 115.263 115.700 0.062 0.000 2.530 226 S HA 0.428 4.978 4.470 0.134 0.000 0.322 226 S C 0.467 175.074 174.600 0.011 0.000 1.085 226 S CA -0.514 57.711 58.200 0.041 0.000 1.096 226 S CB 2.055 65.286 63.200 0.051 0.000 0.988 226 S HN 0.148 nan 8.310 nan 0.000 0.466 227 S N 1.253 116.947 115.700 -0.011 0.000 3.486 227 S HA -0.156 4.395 4.470 0.134 0.000 0.371 227 S C 1.476 175.996 174.600 -0.134 0.000 1.001 227 S CA 0.508 58.678 58.200 -0.051 0.000 1.164 227 S CB -1.769 61.403 63.200 -0.046 0.000 0.911 227 S HN 0.647 nan 8.310 nan 0.000 0.472 228 V N 0.586 120.447 119.914 -0.088 0.000 2.233 228 V HA -0.310 3.890 4.120 0.134 0.000 0.252 228 V C 2.260 178.199 176.094 -0.257 0.000 1.063 228 V CA 2.674 64.912 62.300 -0.104 0.000 1.032 228 V CB -0.553 31.262 31.823 -0.013 0.000 0.645 228 V HN 0.682 nan 8.190 nan 0.000 0.446 229 L N -0.759 120.308 121.223 -0.261 0.000 2.056 229 L HA -0.167 4.254 4.340 0.134 0.000 0.207 229 L C 2.671 179.126 176.870 -0.691 0.000 1.078 229 L CA 1.472 56.024 54.840 -0.480 0.000 0.749 229 L CB -0.558 41.239 42.059 -0.438 0.000 0.901 229 L HN 0.342 nan 8.230 nan 0.000 0.433 230 E N 0.057 120.082 120.200 -0.291 0.000 2.085 230 E HA -0.199 4.231 4.350 0.134 0.000 0.194 230 E C 1.971 178.463 176.600 -0.180 0.000 0.994 230 E CA 1.001 57.355 56.400 -0.077 0.000 0.801 230 E CB -0.271 29.445 29.700 0.028 0.000 0.743 230 E HN 0.329 nan 8.360 nan 0.000 0.453 231 N N -0.151 118.340 118.700 -0.349 0.000 2.120 231 N HA -0.182 4.638 4.740 0.134 0.000 0.188 231 N C 1.805 177.054 175.510 -0.436 0.000 1.024 231 N CA 1.266 54.016 53.050 -0.499 0.000 0.852 231 N CB -0.281 37.526 38.487 -1.134 0.000 1.003 231 N HN 0.268 nan 8.380 nan 0.000 0.424 232 H N 0.663 119.384 119.070 -0.583 0.000 2.357 232 H HA -0.035 4.590 4.556 0.115 0.000 0.301 232 H C 1.782 177.017 175.328 -0.156 0.000 1.082 232 H CA 1.683 57.571 56.048 -0.267 0.000 1.342 232 H CB -0.116 29.501 29.762 -0.242 0.000 1.389 232 H HN 0.299 nan 8.280 nan 0.000 0.511 233 H N -0.088 118.891 119.070 -0.152 0.000 2.352 233 H HA -0.117 4.517 4.556 0.129 0.000 0.299 233 H C 2.594 177.810 175.328 -0.186 0.000 1.097 233 H CA 1.456 57.382 56.048 -0.204 0.000 1.311 233 H CB -0.509 29.180 29.762 -0.123 0.000 1.377 233 H HN 0.355 nan 8.280 nan 0.000 0.504 234 L N 0.077 121.310 121.223 0.016 0.000 2.005 234 L HA -0.138 4.282 4.340 0.134 0.000 0.207 234 L C 2.906 179.862 176.870 0.144 0.000 1.072 234 L CA 1.046 55.922 54.840 0.059 0.000 0.744 234 L CB -0.562 41.609 42.059 0.188 0.000 0.895 234 L HN 0.221 nan 8.230 nan 0.000 0.433 235 A N -0.465 122.436 122.820 0.136 0.000 1.917 235 A HA -0.195 4.205 4.320 0.134 0.000 0.219 235 A C 2.303 179.939 177.584 0.087 0.000 1.182 235 A CA 2.172 54.321 52.037 0.186 0.000 0.633 235 A CB -0.943 18.180 19.000 0.204 0.000 0.819 235 A HN 0.232 nan 8.150 nan 0.000 0.448 236 V N -0.251 119.596 119.914 -0.112 0.000 2.358 236 V HA -0.134 4.066 4.120 0.134 0.000 0.246 236 V C 2.835 178.876 176.094 -0.088 0.000 1.047 236 V CA 1.801 64.008 62.300 -0.154 0.000 1.035 236 V CB -1.485 30.153 31.823 -0.309 0.000 0.658 236 V HN 0.627 nan 8.190 nan 0.000 0.452 237 G N -0.277 108.451 108.800 -0.119 0.000 2.491 237 G HA2 -0.279 3.762 3.960 0.134 0.000 0.218 237 G HA3 -0.279 3.762 3.960 0.134 0.000 0.218 237 G C 1.435 176.383 174.900 0.079 0.000 1.180 237 G CA 1.184 46.210 45.100 -0.124 0.000 0.774 237 G HN 0.456 nan 8.290 nan 0.000 0.562 238 F N 0.959 121.054 119.950 0.243 0.000 2.206 238 F HA 0.159 4.765 4.527 0.131 0.000 0.298 238 F C 2.692 178.593 175.800 0.169 0.000 1.090 238 F CA 1.146 59.296 58.000 0.251 0.000 1.323 238 F CB -0.218 38.893 39.000 0.184 0.000 1.028 238 F HN 0.044 nan 8.300 nan 0.000 0.492 239 K N 0.293 120.861 120.400 0.280 0.000 2.097 239 K HA -0.118 4.282 4.320 0.134 0.000 0.206 239 K C 1.955 178.631 176.600 0.127 0.000 1.049 239 K CA 1.094 57.480 56.287 0.165 0.000 0.933 239 K CB -0.464 32.095 32.500 0.099 0.000 0.717 239 K HN 0.281 nan 8.250 nan 0.000 0.442 240 L N 1.041 122.326 121.223 0.103 0.000 2.353 240 L HA -0.148 4.273 4.340 0.134 0.000 0.220 240 L C 1.986 179.015 176.870 0.265 0.000 1.133 240 L CA 0.588 55.473 54.840 0.073 0.000 0.798 240 L CB -0.374 41.622 42.059 -0.104 0.000 0.922 240 L HN 0.206 nan 8.230 nan 0.000 0.445 241 L N -0.758 120.651 121.223 0.311 0.000 2.275 241 L HA -0.183 4.237 4.340 0.134 0.000 0.215 241 L C 2.242 179.185 176.870 0.120 0.000 1.119 241 L CA 0.903 55.853 54.840 0.183 0.000 0.790 241 L CB -0.282 41.836 42.059 0.100 0.000 0.919 241 L HN 0.351 nan 8.230 nan 0.000 0.443 242 Q N -0.352 119.520 119.800 0.121 0.000 2.472 242 Q HA 0.005 4.425 4.340 0.134 0.000 0.208 242 Q C 0.231 176.272 176.000 0.068 0.000 0.958 242 Q CA 0.196 56.048 55.803 0.083 0.000 0.932 242 Q CB 0.246 29.031 28.738 0.078 0.000 1.007 242 Q HN 0.518 nan 8.270 nan 0.000 0.508 243 E N 1.351 121.597 120.200 0.076 0.000 2.369 243 E HA 0.009 4.440 4.350 0.134 0.000 0.255 243 E C -0.243 176.389 176.600 0.054 0.000 1.172 243 E CA -0.348 56.088 56.400 0.059 0.000 0.932 243 E CB 0.471 30.203 29.700 0.053 0.000 1.040 243 E HN 0.116 nan 8.360 nan 0.000 0.454 244 E N 2.204 122.429 120.200 0.043 0.000 2.868 244 E HA -0.273 4.157 4.350 0.134 0.000 0.246 244 E C -0.175 176.446 176.600 0.035 0.000 0.962 244 E CA 0.468 56.889 56.400 0.034 0.000 0.955 244 E CB -0.261 29.456 29.700 0.028 0.000 0.903 244 E HN 0.591 nan 8.360 nan 0.000 0.524 245 N N 3.509 122.227 118.700 0.030 0.000 2.705 245 N HA -0.244 4.577 4.740 0.134 0.000 0.255 245 N C -0.409 175.122 175.510 0.036 0.000 1.008 245 N CA 0.343 53.408 53.050 0.025 0.000 0.742 245 N CB -1.021 37.478 38.487 0.020 0.000 0.906 245 N HN 0.472 nan 8.380 nan 0.000 0.541 246 C N -0.446 118.883 119.300 0.048 0.000 3.491 246 C HA 0.137 4.678 4.460 0.134 0.000 0.298 246 C C 0.560 175.543 174.990 -0.012 0.000 1.424 246 C CA -0.350 58.725 59.018 0.096 0.000 1.772 246 C CB -0.262 27.594 27.740 0.193 0.000 2.447 246 C HN 0.520 nan 8.230 nan 0.000 0.670 247 D N 2.273 122.642 120.400 -0.051 0.000 2.455 247 D HA 0.107 4.827 4.640 0.134 0.000 0.234 247 D C 1.349 177.512 176.300 -0.228 0.000 1.224 247 D CA -0.100 53.821 54.000 -0.132 0.000 0.999 247 D CB -0.113 40.666 40.800 -0.035 0.000 1.072 247 D HN 0.620 nan 8.370 nan 0.000 0.514 248 I N -1.051 119.217 120.570 -0.504 0.000 2.916 248 I HA -0.050 4.201 4.170 0.134 0.000 0.267 248 I C 0.404 176.268 176.117 -0.422 0.000 1.263 248 I CA 0.626 61.618 61.300 -0.514 0.000 1.471 248 I CB -0.299 37.261 38.000 -0.733 0.000 1.089 248 I HN 0.014 nan 8.210 nan 0.000 0.468 249 F N 2.079 121.943 119.950 -0.142 0.000 2.664 249 F HA 0.173 4.779 4.527 0.131 0.000 0.303 249 F C 2.381 178.144 175.800 -0.062 0.000 1.092 249 F CA -0.526 57.396 58.000 -0.130 0.000 1.305 249 F CB -0.722 38.158 39.000 -0.201 0.000 1.054 249 F HN 0.222 nan 8.300 nan 0.000 0.565 250 Q N 0.045 119.892 119.800 0.079 0.000 2.248 250 Q HA -0.220 4.200 4.340 0.134 0.000 0.208 250 Q C 0.629 176.673 176.000 0.073 0.000 0.984 250 Q CA 1.830 57.670 55.803 0.062 0.000 0.875 250 Q CB -0.468 28.288 28.738 0.030 0.000 0.910 250 Q HN 0.252 nan 8.270 nan 0.000 0.433 251 N N 0.009 118.768 118.700 0.097 0.000 2.235 251 N HA 0.186 5.006 4.740 0.134 0.000 0.209 251 N C -0.730 174.853 175.510 0.123 0.000 1.122 251 N CA 0.005 53.115 53.050 0.101 0.000 0.845 251 N CB 0.400 38.950 38.487 0.104 0.000 1.004 251 N HN 0.128 nan 8.380 nan 0.000 0.499 252 L N 0.779 122.076 121.223 0.123 0.000 2.399 252 L HA 0.222 4.642 4.340 0.134 0.000 0.266 252 L C 1.394 178.298 176.870 0.057 0.000 1.114 252 L CA -0.240 54.663 54.840 0.105 0.000 0.804 252 L CB 0.724 42.800 42.059 0.028 0.000 1.146 252 L HN 0.060 nan 8.230 nan 0.000 0.451 253 T N -1.704 112.879 114.554 0.049 0.000 2.766 253 T HA 0.132 4.563 4.350 0.134 0.000 0.295 253 T C 1.103 175.801 174.700 -0.003 0.000 1.024 253 T CA -0.410 61.705 62.100 0.024 0.000 1.018 253 T CB 0.519 69.402 68.868 0.024 0.000 1.002 253 T HN 0.637 nan 8.240 nan 0.000 0.532 254 K N 0.450 120.845 120.400 -0.009 0.000 2.063 254 K HA -0.182 4.219 4.320 0.134 0.000 0.208 254 K C 1.917 178.492 176.600 -0.041 0.000 1.048 254 K CA 1.399 57.670 56.287 -0.027 0.000 0.928 254 K CB -0.161 32.327 32.500 -0.021 0.000 0.713 254 K HN 0.499 nan 8.250 nan 0.000 0.442 255 K N 0.953 121.336 120.400 -0.029 0.000 2.032 255 K HA -0.153 4.247 4.320 0.134 0.000 0.209 255 K C 2.217 178.789 176.600 -0.047 0.000 1.048 255 K CA 1.787 58.054 56.287 -0.034 0.000 0.927 255 K CB -0.321 32.169 32.500 -0.016 0.000 0.712 255 K HN 0.299 nan 8.250 nan 0.000 0.441 256 Q N 0.242 120.020 119.800 -0.037 0.000 2.046 256 Q HA -0.051 4.369 4.340 0.134 0.000 0.200 256 Q C 2.267 178.180 176.000 -0.145 0.000 0.975 256 Q CA 1.269 57.035 55.803 -0.061 0.000 0.836 256 Q CB -0.147 28.582 28.738 -0.015 0.000 0.896 256 Q HN 0.247 nan 8.270 nan 0.000 0.428 257 R N 0.692 121.104 120.500 -0.146 0.000 2.080 257 R HA -0.186 4.234 4.340 0.134 0.000 0.236 257 R C 2.344 178.528 176.300 -0.193 0.000 1.137 257 R CA 1.666 57.641 56.100 -0.208 0.000 0.943 257 R CB -0.240 29.978 30.300 -0.136 0.000 0.846 257 R HN 0.371 nan 8.270 nan 0.000 0.431 258 Q N -0.222 119.496 119.800 -0.137 0.000 2.061 258 Q HA -0.181 4.240 4.340 0.134 0.000 0.204 258 Q C 2.289 178.211 176.000 -0.130 0.000 0.984 258 Q CA 1.884 57.611 55.803 -0.128 0.000 0.846 258 Q CB -0.190 28.489 28.738 -0.099 0.000 0.902 258 Q HN 0.214 nan 8.270 nan 0.000 0.421 259 S N 0.464 116.093 115.700 -0.118 0.000 2.356 259 S HA -0.146 4.405 4.470 0.134 0.000 0.223 259 S C 1.877 176.422 174.600 -0.092 0.000 1.032 259 S CA 0.970 59.109 58.200 -0.101 0.000 1.005 259 S CB -0.227 62.933 63.200 -0.067 0.000 0.867 259 S HN 0.332 nan 8.310 nan 0.000 0.449 260 L N 2.172 123.301 121.223 -0.157 0.000 2.012 260 L HA -0.031 4.389 4.340 0.134 0.000 0.210 260 L C 2.508 179.312 176.870 -0.110 0.000 1.073 260 L CA 2.264 56.983 54.840 -0.201 0.000 0.748 260 L CB -0.737 41.047 42.059 -0.458 0.000 0.891 260 L HN 0.327 nan 8.230 nan 0.000 0.431 261 R N -0.228 120.187 120.500 -0.141 0.000 2.083 261 R HA -0.265 4.155 4.340 0.134 0.000 0.237 261 R C 2.494 178.800 176.300 0.011 0.000 1.137 261 R CA 2.218 58.268 56.100 -0.083 0.000 0.951 261 R CB -0.354 29.781 30.300 -0.274 0.000 0.851 261 R HN 0.428 nan 8.270 nan 0.000 0.434 262 K N 0.080 120.463 120.400 -0.028 0.000 2.026 262 K HA -0.155 4.245 4.320 0.134 0.000 0.208 262 K C 2.182 178.856 176.600 0.122 0.000 1.048 262 K CA 1.964 58.262 56.287 0.018 0.000 0.929 262 K CB -0.065 32.402 32.500 -0.055 0.000 0.713 262 K HN 0.222 nan 8.250 nan 0.000 0.439 263 M N 0.228 119.910 119.600 0.137 0.000 2.086 263 M HA -0.173 4.387 4.480 0.134 0.000 0.261 263 M C 2.190 178.583 176.300 0.155 0.000 1.067 263 M CA 1.354 56.762 55.300 0.181 0.000 1.116 263 M CB -0.214 32.470 32.600 0.141 0.000 1.348 263 M HN 0.011 nan 8.290 nan 0.000 0.407 264 V N 0.856 120.885 119.914 0.193 0.000 2.343 264 V HA -0.272 3.928 4.120 0.134 0.000 0.247 264 V C 2.234 178.485 176.094 0.261 0.000 1.051 264 V CA 1.794 64.255 62.300 0.268 0.000 1.036 264 V CB -0.540 31.562 31.823 0.466 0.000 0.654 264 V HN 0.420 nan 8.190 nan 0.000 0.451 265 I N -0.021 120.727 120.570 0.298 0.000 2.179 265 I HA -0.250 4.001 4.170 0.134 0.000 0.242 265 I C 2.321 178.530 176.117 0.153 0.000 1.088 265 I CA 1.701 63.147 61.300 0.243 0.000 1.357 265 I CB -0.517 37.595 38.000 0.186 0.000 1.051 265 I HN 0.320 nan 8.210 nan 0.000 0.409 266 D N 0.892 121.375 120.400 0.138 0.000 2.123 266 D HA -0.157 4.563 4.640 0.134 0.000 0.196 266 D C 2.211 178.552 176.300 0.068 0.000 0.992 266 D CA 1.423 55.486 54.000 0.104 0.000 0.833 266 D CB -0.171 40.709 40.800 0.133 0.000 0.954 266 D HN 0.347 nan 8.370 nan 0.000 0.455 267 I N 0.156 120.769 120.570 0.070 0.000 2.202 267 I HA -0.203 4.047 4.170 0.134 0.000 0.242 267 I C 2.397 178.543 176.117 0.047 0.000 1.091 267 I CA 0.563 61.885 61.300 0.036 0.000 1.368 267 I CB -0.094 37.922 38.000 0.027 0.000 1.058 267 I HN -0.123 nan 8.210 nan 0.000 0.410 268 V N 0.975 120.939 119.914 0.083 0.000 2.427 268 V HA -0.237 3.963 4.120 0.134 0.000 0.248 268 V C 2.339 178.494 176.094 0.101 0.000 1.051 268 V CA 1.471 63.835 62.300 0.106 0.000 1.048 268 V CB -0.504 31.391 31.823 0.120 0.000 0.666 268 V HN 0.374 nan 8.190 nan 0.000 0.456 269 L N 0.303 121.574 121.223 0.080 0.000 2.191 269 L HA -0.112 4.308 4.340 0.134 0.000 0.212 269 L C 2.480 179.369 176.870 0.032 0.000 1.103 269 L CA 1.321 56.194 54.840 0.055 0.000 0.769 269 L CB -0.618 41.469 42.059 0.048 0.000 0.908 269 L HN 0.375 nan 8.230 nan 0.000 0.438 270 A N -0.435 122.393 122.820 0.013 0.000 2.235 270 A HA -0.081 4.319 4.320 0.134 0.000 0.208 270 A C 2.131 179.659 177.584 -0.093 0.000 1.172 270 A CA 1.304 53.311 52.037 -0.049 0.000 0.786 270 A CB -0.661 18.302 19.000 -0.061 0.000 0.804 270 A HN 0.493 nan 8.150 nan 0.000 0.479 271 T N -2.776 111.791 114.554 0.021 0.000 3.100 271 T HA 0.024 4.455 4.350 0.134 0.000 0.253 271 T C 0.467 175.247 174.700 0.133 0.000 1.118 271 T CA 0.267 62.430 62.100 0.105 0.000 1.058 271 T CB -0.288 68.716 68.868 0.227 0.000 0.953 271 T HN 0.298 nan 8.240 nan 0.000 0.515 272 D N 1.624 122.071 120.400 0.078 0.000 2.358 272 D HA 0.050 4.770 4.640 0.134 0.000 0.258 272 D C 1.193 177.544 176.300 0.085 0.000 1.223 272 D CA -0.306 53.748 54.000 0.090 0.000 0.886 272 D CB 0.787 41.619 40.800 0.054 0.000 1.120 272 D HN -0.026 nan 8.370 nan 0.000 0.482 273 M N 2.655 122.339 119.600 0.140 0.000 2.426 273 M HA -0.174 4.387 4.480 0.134 0.000 0.261 273 M C 1.911 178.300 176.300 0.147 0.000 1.068 273 M CA 0.854 56.256 55.300 0.169 0.000 1.066 273 M CB -1.110 31.591 32.600 0.168 0.000 1.399 273 M HN 0.464 nan 8.290 nan 0.000 0.449 274 S N -1.063 114.697 115.700 0.100 0.000 2.522 274 S HA -0.012 4.539 4.470 0.134 0.000 0.227 274 S C 1.573 176.218 174.600 0.075 0.000 0.986 274 S CA 0.430 58.680 58.200 0.083 0.000 0.929 274 S CB 0.014 63.248 63.200 0.057 0.000 0.769 274 S HN 0.312 nan 8.310 nan 0.000 0.529 275 K N 0.432 120.867 120.400 0.058 0.000 2.367 275 K HA 0.179 4.579 4.320 0.134 0.000 0.194 275 K C 1.418 178.023 176.600 0.008 0.000 1.027 275 K CA 0.409 56.705 56.287 0.016 0.000 1.075 275 K CB -0.479 32.006 32.500 -0.025 0.000 0.845 275 K HN 0.584 nan 8.250 nan 0.000 0.529 276 H N 2.067 121.118 119.070 -0.032 0.000 2.255 276 H HA -0.148 4.488 4.556 0.134 0.000 0.290 276 H C 1.901 177.259 175.328 0.050 0.000 1.087 276 H CA 2.381 58.440 56.048 0.018 0.000 1.213 276 H CB 0.105 29.958 29.762 0.151 0.000 1.349 276 H HN -0.101 nan 8.280 nan 0.000 0.487 277 M N 0.432 120.022 119.600 -0.016 0.000 2.082 277 M HA -0.206 4.355 4.480 0.134 0.000 0.258 277 M C 1.972 178.219 176.300 -0.089 0.000 1.069 277 M CA 1.460 56.718 55.300 -0.071 0.000 1.102 277 M CB -1.063 31.572 32.600 0.059 0.000 1.336 277 M HN 0.448 nan 8.290 nan 0.000 0.404 278 N N 0.330 119.000 118.700 -0.049 0.000 2.142 278 N HA -0.046 4.774 4.740 0.134 0.000 0.186 278 N C 1.986 177.457 175.510 -0.064 0.000 1.023 278 N CA 1.001 54.026 53.050 -0.041 0.000 0.852 278 N CB -0.368 38.109 38.487 -0.018 0.000 0.998 278 N HN 0.367 nan 8.380 nan 0.000 0.424 279 L N 0.514 121.682 121.223 -0.093 0.000 1.989 279 L HA -0.191 4.229 4.340 0.134 0.000 0.211 279 L C 2.351 179.168 176.870 -0.088 0.000 1.071 279 L CA 0.875 55.661 54.840 -0.090 0.000 0.749 279 L CB -0.480 41.505 42.059 -0.124 0.000 0.890 279 L HN 0.141 nan 8.230 nan 0.000 0.431 280 L N 0.188 121.314 121.223 -0.162 0.000 2.012 280 L HA -0.209 4.212 4.340 0.134 0.000 0.210 280 L C 2.657 179.483 176.870 -0.073 0.000 1.073 280 L CA 2.165 56.923 54.840 -0.137 0.000 0.748 280 L CB -0.892 41.020 42.059 -0.246 0.000 0.891 280 L HN 0.192 nan 8.230 nan 0.000 0.431 281 A N -0.996 121.783 122.820 -0.068 0.000 1.917 281 A HA -0.263 4.137 4.320 0.134 0.000 0.219 281 A C 2.065 179.632 177.584 -0.029 0.000 1.182 281 A CA 2.125 54.140 52.037 -0.037 0.000 0.633 281 A CB -0.868 18.116 19.000 -0.027 0.000 0.819 281 A HN 0.599 nan 8.150 nan 0.000 0.448 282 D N -0.837 119.545 120.400 -0.031 0.000 2.183 282 D HA -0.069 4.651 4.640 0.134 0.000 0.203 282 D C 1.836 178.124 176.300 -0.020 0.000 0.969 282 D CA 1.081 55.068 54.000 -0.022 0.000 0.842 282 D CB -0.137 40.650 40.800 -0.021 0.000 0.957 282 D HN 0.388 nan 8.370 nan 0.000 0.484 283 L N 1.406 122.619 121.223 -0.017 0.000 2.109 283 L HA -0.088 4.333 4.340 0.134 0.000 0.207 283 L C 1.933 178.790 176.870 -0.023 0.000 1.086 283 L CA 1.636 56.473 54.840 -0.006 0.000 0.760 283 L CB -0.198 41.875 42.059 0.024 0.000 0.910 283 L HN -0.203 nan 8.230 nan 0.000 0.437 284 K N -1.139 119.247 120.400 -0.024 0.000 2.026 284 K HA -0.119 4.281 4.320 0.134 0.000 0.208 284 K C 1.914 178.496 176.600 -0.030 0.000 1.048 284 K CA 1.860 58.132 56.287 -0.026 0.000 0.929 284 K CB -0.474 32.014 32.500 -0.020 0.000 0.713 284 K HN 0.346 nan 8.250 nan 0.000 0.439 285 T N 1.737 116.276 114.554 -0.026 0.000 2.720 285 T HA -0.179 4.251 4.350 0.134 0.000 0.268 285 T C 1.740 176.420 174.700 -0.032 0.000 1.037 285 T CA 1.324 63.408 62.100 -0.026 0.000 1.144 285 T CB -0.109 68.747 68.868 -0.020 0.000 0.864 285 T HN 0.234 nan 8.240 nan 0.000 0.444 286 M N 0.703 120.281 119.600 -0.036 0.000 2.159 286 M HA -0.097 4.464 4.480 0.134 0.000 0.263 286 M C 2.133 178.397 176.300 -0.060 0.000 1.063 286 M CA 1.361 56.634 55.300 -0.045 0.000 1.110 286 M CB -0.210 32.363 32.600 -0.045 0.000 1.374 286 M HN 0.097 nan 8.290 nan 0.000 0.411 287 V N 0.673 120.548 119.914 -0.065 0.000 2.427 287 V HA -0.254 3.947 4.120 0.134 0.000 0.248 287 V C 1.939 177.994 176.094 -0.065 0.000 1.051 287 V CA 1.913 64.166 62.300 -0.078 0.000 1.048 287 V CB -0.776 31.000 31.823 -0.078 0.000 0.666 287 V HN 0.529 nan 8.190 nan 0.000 0.456 288 E N 0.493 120.663 120.200 -0.051 0.000 2.072 288 E HA -0.163 4.267 4.350 0.134 0.000 0.191 288 E C 1.848 178.423 176.600 -0.043 0.000 0.985 288 E CA 1.763 58.137 56.400 -0.044 0.000 0.801 288 E CB -0.229 29.451 29.700 -0.034 0.000 0.750 288 E HN 0.738 nan 8.360 nan 0.000 0.452 289 T N -0.734 113.794 114.554 -0.042 0.000 3.251 289 T HA 0.164 4.594 4.350 0.134 0.000 0.259 289 T C 0.251 174.922 174.700 -0.048 0.000 0.998 289 T CA -0.494 61.582 62.100 -0.040 0.000 0.905 289 T CB -0.018 68.830 68.868 -0.032 0.000 1.067 289 T HN -0.102 nan 8.240 nan 0.000 0.569 290 K N 1.926 122.292 120.400 -0.058 0.000 2.489 290 K HA 0.104 4.505 4.320 0.134 0.000 0.278 290 K C -0.465 176.098 176.600 -0.063 0.000 1.000 290 K CA 0.364 56.610 56.287 -0.069 0.000 1.012 290 K CB 0.346 32.796 32.500 -0.083 0.000 0.903 290 K HN 0.354 nan 8.250 nan 0.000 0.485 291 K N 2.625 122.985 120.400 -0.067 0.000 2.469 291 K HA 0.371 4.772 4.320 0.134 0.000 0.254 291 K C -1.166 175.392 176.600 -0.070 0.000 0.939 291 K CA -1.071 55.179 56.287 -0.060 0.000 0.812 291 K CB 2.190 34.659 32.500 -0.052 0.000 1.301 291 K HN 0.449 nan 8.250 nan 0.000 0.433 292 V N -1.835 118.041 119.914 -0.063 0.000 2.864 292 V HA 0.592 4.793 4.120 0.134 0.000 0.314 292 V C 0.292 176.350 176.094 -0.060 0.000 1.073 292 V CA -0.772 61.487 62.300 -0.068 0.000 0.956 292 V CB 1.420 33.205 31.823 -0.063 0.000 1.023 292 V HN 0.964 nan 8.190 nan 0.000 0.435 293 T N 0.370 114.885 114.554 -0.065 0.000 2.729 293 T HA 0.207 4.637 4.350 0.134 0.000 0.298 293 T C 1.181 175.853 174.700 -0.046 0.000 1.013 293 T CA 0.465 62.531 62.100 -0.056 0.000 0.957 293 T CB 0.515 69.345 68.868 -0.063 0.000 1.130 293 T HN 0.824 nan 8.240 nan 0.000 0.526 294 S N 0.004 115.680 115.700 -0.040 0.000 2.474 294 S HA -0.013 4.538 4.470 0.134 0.000 0.235 294 S C 1.833 176.413 174.600 -0.034 0.000 0.997 294 S CA 0.712 58.892 58.200 -0.033 0.000 0.949 294 S CB -0.392 62.791 63.200 -0.029 0.000 0.766 294 S HN 0.705 nan 8.310 nan 0.000 0.517 295 S N -0.297 115.379 115.700 -0.040 0.000 2.540 295 S HA 0.402 4.952 4.470 0.134 0.000 0.218 295 S C 1.450 176.024 174.600 -0.044 0.000 0.977 295 S CA 0.359 58.535 58.200 -0.039 0.000 0.918 295 S CB 0.653 63.829 63.200 -0.041 0.000 0.806 295 S HN 0.666 nan 8.310 nan 0.000 0.496 296 G N 1.641 110.413 108.800 -0.047 0.000 2.179 296 G HA2 -0.276 3.764 3.960 0.134 0.000 0.260 296 G HA3 -0.276 3.764 3.960 0.134 0.000 0.260 296 G C 0.305 175.167 174.900 -0.064 0.000 0.977 296 G CA 0.292 45.362 45.100 -0.050 0.000 0.641 296 G HN 0.875 nan 8.290 nan 0.000 0.533 297 V N -1.337 118.532 119.914 -0.074 0.000 2.997 297 V HA 0.758 4.958 4.120 0.134 0.000 0.311 297 V C 1.409 177.434 176.094 -0.115 0.000 1.066 297 V CA -1.205 61.037 62.300 -0.096 0.000 1.039 297 V CB 1.646 33.406 31.823 -0.104 0.000 1.081 297 V HN 0.483 nan 8.190 nan 0.000 0.467 298 L N 2.035 123.171 121.223 -0.145 0.000 2.578 298 L HA 0.072 4.493 4.340 0.134 0.000 0.279 298 L C 0.010 176.786 176.870 -0.158 0.000 1.227 298 L CA -0.080 54.666 54.840 -0.158 0.000 0.900 298 L CB 0.682 42.625 42.059 -0.193 0.000 1.144 298 L HN 0.749 nan 8.230 nan 0.000 0.496 299 L N 7.083 128.232 121.223 -0.123 0.000 2.270 299 L HA 0.333 4.753 4.340 0.134 0.000 0.286 299 L C -0.705 176.104 176.870 -0.102 0.000 1.059 299 L CA 0.227 55.004 54.840 -0.105 0.000 0.839 299 L CB 0.359 42.372 42.059 -0.076 0.000 1.221 299 L HN 0.393 nan 8.230 nan 0.000 0.431 300 L N 5.252 126.403 121.223 -0.120 0.000 2.297 300 L HA 0.308 4.728 4.340 0.134 0.000 0.277 300 L C 0.641 177.480 176.870 -0.051 0.000 1.040 300 L CA -0.440 54.346 54.840 -0.091 0.000 0.867 300 L CB 1.066 43.045 42.059 -0.133 0.000 1.244 300 L HN 0.504 nan 8.230 nan 0.000 0.433 301 D N 1.928 122.310 120.400 -0.030 0.000 2.149 301 D HA -0.064 4.656 4.640 0.134 0.000 0.201 301 D C 0.438 176.749 176.300 0.018 0.000 0.972 301 D CA 1.077 55.071 54.000 -0.010 0.000 0.835 301 D CB 0.411 41.205 40.800 -0.011 0.000 0.966 301 D HN 0.709 nan 8.370 nan 0.000 0.476 302 N N -2.419 116.298 118.700 0.028 0.000 2.509 302 N HA 0.110 4.930 4.740 0.134 0.000 0.280 302 N C 0.294 175.859 175.510 0.091 0.000 1.306 302 N CA -0.807 52.284 53.050 0.067 0.000 0.782 302 N CB 0.483 39.006 38.487 0.060 0.000 1.493 302 N HN -0.213 nan 8.380 nan 0.000 0.498 303 Y N 0.603 120.924 120.300 0.035 0.000 2.114 303 Y HA -0.247 4.382 4.550 0.133 0.000 0.282 303 Y C 2.576 178.505 175.900 0.048 0.000 1.165 303 Y CA 2.402 60.529 58.100 0.046 0.000 1.148 303 Y CB -0.593 37.886 38.460 0.032 0.000 0.972 303 Y HN 0.717 nan 8.280 nan 0.000 0.504 304 S N -0.238 115.474 115.700 0.019 0.000 2.374 304 S HA -0.241 4.310 4.470 0.134 0.000 0.227 304 S C 1.799 176.338 174.600 -0.101 0.000 1.037 304 S CA 2.096 60.269 58.200 -0.046 0.000 1.024 304 S CB -0.561 62.663 63.200 0.041 0.000 0.861 304 S HN 0.647 nan 8.310 nan 0.000 0.456 305 D N 0.519 120.886 120.400 -0.055 0.000 2.162 305 D HA 0.028 4.749 4.640 0.134 0.000 0.203 305 D C 2.374 178.659 176.300 -0.025 0.000 0.967 305 D CA 0.766 54.744 54.000 -0.036 0.000 0.840 305 D CB -0.263 40.526 40.800 -0.019 0.000 0.972 305 D HN 0.503 nan 8.370 nan 0.000 0.482 306 R N 0.217 120.699 120.500 -0.030 0.000 2.075 306 R HA -0.050 4.370 4.340 0.134 0.000 0.232 306 R C 2.259 178.552 176.300 -0.012 0.000 1.126 306 R CA 0.577 56.733 56.100 0.094 0.000 0.963 306 R CB -0.276 30.109 30.300 0.142 0.000 0.858 306 R HN 0.124 nan 8.270 nan 0.000 0.435 307 I N 1.392 121.776 120.570 -0.310 0.000 2.439 307 I HA -0.218 4.032 4.170 0.134 0.000 0.251 307 I C 2.525 178.549 176.117 -0.156 0.000 1.139 307 I CA 1.328 62.421 61.300 -0.345 0.000 1.438 307 I CB -0.245 37.344 38.000 -0.685 0.000 1.085 307 I HN 0.134 nan 8.210 nan 0.000 0.427 308 Q N 0.288 120.021 119.800 -0.112 0.000 2.124 308 Q HA -0.140 4.280 4.340 0.134 0.000 0.202 308 Q C 2.146 178.165 176.000 0.032 0.000 0.977 308 Q CA 2.064 57.844 55.803 -0.037 0.000 0.850 308 Q CB -0.210 28.510 28.738 -0.029 0.000 0.901 308 Q HN 0.424 nan 8.270 nan 0.000 0.429 309 V N 1.149 121.113 119.914 0.083 0.000 2.453 309 V HA -0.229 3.972 4.120 0.134 0.000 0.247 309 V C 2.519 178.733 176.094 0.199 0.000 1.048 309 V CA 1.204 63.631 62.300 0.211 0.000 1.049 309 V CB -0.453 31.549 31.823 0.298 0.000 0.672 309 V HN 0.284 nan 8.190 nan 0.000 0.457 310 L N -0.741 120.498 121.223 0.026 0.000 2.109 310 L HA -0.185 4.235 4.340 0.134 0.000 0.207 310 L C 2.632 179.460 176.870 -0.070 0.000 1.086 310 L CA 1.403 56.175 54.840 -0.113 0.000 0.760 310 L CB -0.547 41.356 42.059 -0.259 0.000 0.910 310 L HN 0.352 nan 8.230 nan 0.000 0.437 311 Q N -0.131 119.643 119.800 -0.043 0.000 2.020 311 Q HA -0.184 4.236 4.340 0.134 0.000 0.202 311 Q C 2.032 178.019 176.000 -0.022 0.000 0.982 311 Q CA 1.467 57.248 55.803 -0.036 0.000 0.838 311 Q CB -0.116 28.600 28.738 -0.036 0.000 0.899 311 Q HN 0.471 nan 8.270 nan 0.000 0.423 312 N N 0.300 119.008 118.700 0.014 0.000 2.244 312 N HA -0.130 4.690 4.740 0.134 0.000 0.183 312 N C 1.663 177.034 175.510 -0.230 0.000 1.016 312 N CA 0.868 53.927 53.050 0.015 0.000 0.866 312 N CB -0.110 38.454 38.487 0.128 0.000 0.980 312 N HN 0.291 nan 8.380 nan 0.000 0.430 313 M N 0.635 120.069 119.600 -0.277 0.000 2.059 313 M HA -0.137 4.423 4.480 0.134 0.000 0.259 313 M C 1.804 177.842 176.300 -0.437 0.000 1.072 313 M CA 1.446 56.358 55.300 -0.648 0.000 1.117 313 M CB -0.037 32.405 32.600 -0.263 0.000 1.320 313 M HN -0.147 nan 8.290 nan 0.000 0.408 314 V N -0.042 119.736 119.914 -0.227 0.000 2.407 314 V HA -0.286 3.914 4.120 0.134 0.000 0.248 314 V C 2.393 178.401 176.094 -0.145 0.000 1.055 314 V CA 2.269 64.461 62.300 -0.180 0.000 1.049 314 V CB -1.326 30.417 31.823 -0.133 0.000 0.662 314 V HN 0.610 nan 8.190 nan 0.000 0.455 315 H N -0.291 118.653 119.070 -0.210 0.000 2.353 315 H HA -0.177 4.459 4.556 0.133 0.000 0.300 315 H C 2.234 177.451 175.328 -0.186 0.000 1.090 315 H CA 2.137 58.100 56.048 -0.141 0.000 1.327 315 H CB -0.623 29.087 29.762 -0.086 0.000 1.383 315 H HN 0.421 nan 8.280 nan 0.000 0.508 316 C N 0.318 119.352 119.300 -0.444 0.000 2.440 316 C HA 0.064 4.604 4.460 0.134 0.000 0.278 316 C C 3.095 177.998 174.990 -0.145 0.000 1.295 316 C CA 0.882 59.499 59.018 -0.669 0.000 1.738 316 C CB -1.290 25.564 27.740 -1.477 0.000 1.987 316 C HN 0.767 nan 8.230 nan 0.000 0.492 317 A N 0.399 123.127 122.820 -0.153 0.000 1.898 317 A HA -0.222 4.178 4.320 0.134 0.000 0.216 317 A C 1.863 179.396 177.584 -0.085 0.000 1.181 317 A CA 2.248 54.270 52.037 -0.025 0.000 0.620 317 A CB -0.651 18.278 19.000 -0.119 0.000 0.819 317 A HN 0.550 nan 8.150 nan 0.000 0.442 318 D N -0.394 119.932 120.400 -0.123 0.000 2.178 318 D HA -0.044 4.677 4.640 0.134 0.000 0.202 318 D C 1.067 177.420 176.300 0.088 0.000 0.974 318 D CA 0.817 54.790 54.000 -0.045 0.000 0.841 318 D CB -0.096 40.704 40.800 -0.000 0.000 0.953 318 D HN 0.380 nan 8.370 nan 0.000 0.478 319 L N 0.496 121.748 121.223 0.048 0.000 3.034 319 L HA 0.227 4.648 4.340 0.134 0.000 0.245 319 L C 1.119 178.131 176.870 0.237 0.000 1.295 319 L CA -0.050 54.862 54.840 0.120 0.000 1.068 319 L CB 0.243 42.291 42.059 -0.019 0.000 1.426 319 L HN 0.018 nan 8.230 nan 0.000 0.531 320 S N -3.063 112.738 115.700 0.169 0.000 2.556 320 S HA 0.035 4.585 4.470 0.134 0.000 0.216 320 S C 1.344 175.863 174.600 -0.135 0.000 0.970 320 S CA -0.316 57.961 58.200 0.128 0.000 0.912 320 S CB -0.012 63.323 63.200 0.224 0.000 0.790 320 S HN 0.380 nan 8.310 nan 0.000 0.504 321 N N 3.537 122.148 118.700 -0.149 0.000 2.036 321 N HA -0.029 4.791 4.740 0.134 0.000 0.195 321 N C -1.243 174.045 175.510 -0.371 0.000 1.037 321 N CA 1.492 54.446 53.050 -0.161 0.000 0.855 321 N CB -1.779 36.715 38.487 0.011 0.000 1.033 321 N HN 0.398 nan 8.380 nan 0.000 0.423 322 P HA -0.015 nan 4.420 nan 0.000 0.234 322 P C 0.957 177.853 177.300 -0.674 0.000 1.167 322 P CA 1.152 63.447 63.100 -1.343 0.000 0.763 322 P CB -0.162 31.110 31.700 -0.713 0.000 0.835 323 T N -5.217 109.072 114.554 -0.441 0.000 3.086 323 T HA 0.147 4.577 4.350 0.134 0.000 0.250 323 T C 0.858 175.545 174.700 -0.022 0.000 1.074 323 T CA -0.088 61.825 62.100 -0.312 0.000 0.988 323 T CB -0.219 68.287 68.868 -0.603 0.000 0.988 323 T HN -0.167 nan 8.240 nan 0.000 0.530 324 K N 2.696 123.067 120.400 -0.049 0.000 2.090 324 K HA 0.411 4.811 4.320 0.134 0.000 0.250 324 K C -2.631 174.021 176.600 0.087 0.000 1.004 324 K CA -2.762 53.541 56.287 0.026 0.000 0.919 324 K CB 0.271 32.769 32.500 -0.002 0.000 1.045 324 K HN 0.137 nan 8.250 nan 0.000 0.471 325 P HA -0.085 nan 4.420 nan 0.000 0.264 325 P C 1.054 178.412 177.300 0.098 0.000 1.183 325 P CA -0.181 62.968 63.100 0.081 0.000 0.763 325 P CB 0.521 32.263 31.700 0.070 0.000 0.807 326 L N 3.481 124.728 121.223 0.039 0.000 2.054 326 L HA -0.270 4.150 4.340 0.134 0.000 0.220 326 L C 2.663 179.480 176.870 -0.088 0.000 1.081 326 L CA 2.171 56.980 54.840 -0.051 0.000 0.780 326 L CB -1.322 40.552 42.059 -0.310 0.000 0.893 326 L HN 0.512 nan 8.230 nan 0.000 0.438 327 Q N -1.096 118.657 119.800 -0.077 0.000 2.096 327 Q HA -0.227 4.193 4.340 0.134 0.000 0.204 327 Q C 2.277 178.263 176.000 -0.023 0.000 0.982 327 Q CA 2.230 57.984 55.803 -0.083 0.000 0.850 327 Q CB -0.164 28.543 28.738 -0.051 0.000 0.901 327 Q HN 0.652 nan 8.270 nan 0.000 0.422 328 L N -0.536 120.747 121.223 0.100 0.000 2.072 328 L HA -0.162 4.259 4.340 0.134 0.000 0.205 328 L C 2.507 179.565 176.870 0.312 0.000 1.079 328 L CA 0.959 55.918 54.840 0.199 0.000 0.752 328 L CB -0.687 41.550 42.059 0.297 0.000 0.906 328 L HN 0.333 nan 8.230 nan 0.000 0.436 329 Y N 1.524 121.959 120.300 0.225 0.000 2.165 329 Y HA -0.244 4.385 4.550 0.133 0.000 0.286 329 Y C 2.676 178.729 175.900 0.254 0.000 1.155 329 Y CA 1.435 59.722 58.100 0.313 0.000 1.164 329 Y CB -0.377 38.210 38.460 0.212 0.000 0.978 329 Y HN 0.046 nan 8.280 nan 0.000 0.513 330 R N -0.158 120.327 120.500 -0.026 0.000 2.115 330 R HA -0.151 4.270 4.340 0.134 0.000 0.230 330 R C 2.205 178.455 176.300 -0.084 0.000 1.111 330 R CA 1.450 57.471 56.100 -0.132 0.000 0.976 330 R CB -0.304 29.858 30.300 -0.230 0.000 0.870 330 R HN 0.550 nan 8.270 nan 0.000 0.445 331 Q N -0.713 118.997 119.800 -0.150 0.000 2.119 331 Q HA -0.168 4.252 4.340 0.134 0.000 0.201 331 Q C 1.721 177.608 176.000 -0.190 0.000 0.972 331 Q CA 1.440 57.029 55.803 -0.357 0.000 0.847 331 Q CB -0.074 28.170 28.738 -0.824 0.000 0.903 331 Q HN 0.463 nan 8.270 nan 0.000 0.433 332 W N 0.145 121.540 121.300 0.158 0.000 2.418 332 W HA -0.100 4.638 4.660 0.131 0.000 0.292 332 W C 2.342 178.931 176.519 0.117 0.000 1.213 332 W CA 0.909 58.417 57.345 0.272 0.000 1.283 332 W CB -0.062 29.635 29.460 0.395 0.000 1.119 332 W HN 0.054 nan 8.180 nan 0.000 0.542 333 T N 0.002 114.694 114.554 0.230 0.000 2.777 333 T HA -0.184 4.246 4.350 0.134 0.000 0.266 333 T C 1.076 175.737 174.700 -0.064 0.000 1.040 333 T CA 1.697 63.797 62.100 0.000 0.000 1.141 333 T CB -0.464 68.359 68.868 -0.076 0.000 0.868 333 T HN 0.018 nan 8.240 nan 0.000 0.444 334 D N 1.039 121.422 120.400 -0.027 0.000 2.117 334 D HA -0.046 4.674 4.640 0.134 0.000 0.197 334 D C 2.393 178.659 176.300 -0.056 0.000 0.987 334 D CA 1.007 54.977 54.000 -0.050 0.000 0.829 334 D CB -0.228 40.534 40.800 -0.064 0.000 0.961 334 D HN 0.311 nan 8.370 nan 0.000 0.460 335 R N -0.067 120.439 120.500 0.009 0.000 2.073 335 R HA -0.089 4.331 4.340 0.134 0.000 0.234 335 R C 2.375 178.677 176.300 0.004 0.000 1.134 335 R CA 0.664 56.807 56.100 0.072 0.000 0.952 335 R CB -0.393 30.044 30.300 0.228 0.000 0.850 335 R HN 0.146 nan 8.270 nan 0.000 0.433 336 I N 0.454 120.948 120.570 -0.126 0.000 2.286 336 I HA -0.245 4.006 4.170 0.134 0.000 0.248 336 I C 1.777 177.437 176.117 -0.761 0.000 1.115 336 I CA 1.563 62.490 61.300 -0.622 0.000 1.392 336 I CB 0.015 37.365 38.000 -1.084 0.000 1.065 336 I HN 0.118 nan 8.210 nan 0.000 0.418 337 M N -0.211 119.030 119.600 -0.597 0.000 2.229 337 M HA -0.164 4.396 4.480 0.134 0.000 0.264 337 M C 2.200 178.150 176.300 -0.584 0.000 1.063 337 M CA 1.385 56.246 55.300 -0.732 0.000 1.114 337 M CB -1.467 30.779 32.600 -0.590 0.000 1.387 337 M HN 0.409 nan 8.290 nan 0.000 0.420 338 E N 0.250 120.319 120.200 -0.219 0.000 2.106 338 E HA -0.220 4.210 4.350 0.134 0.000 0.192 338 E C 1.936 178.554 176.600 0.030 0.000 0.984 338 E CA 1.182 57.583 56.400 0.000 0.000 0.806 338 E CB 0.113 29.830 29.700 0.028 0.000 0.750 338 E HN 0.592 nan 8.360 nan 0.000 0.458 339 E N -0.672 119.518 120.200 -0.017 0.000 2.072 339 E HA -0.157 4.273 4.350 0.134 0.000 0.190 339 E C 1.809 178.524 176.600 0.191 0.000 0.982 339 E CA 0.782 57.236 56.400 0.089 0.000 0.803 339 E CB -0.052 29.717 29.700 0.115 0.000 0.755 339 E HN 0.215 nan 8.360 nan 0.000 0.453 340 F N 0.243 120.095 119.950 -0.163 0.000 2.102 340 F HA -0.168 4.437 4.527 0.129 0.000 0.298 340 F C 2.095 177.875 175.800 -0.034 0.000 1.105 340 F CA 0.870 58.769 58.000 -0.169 0.000 1.239 340 F CB -0.989 37.819 39.000 -0.321 0.000 0.991 340 F HN 0.112 nan 8.300 nan 0.000 0.474 341 F N 0.398 120.440 119.950 0.154 0.000 2.171 341 F HA -0.157 4.450 4.527 0.133 0.000 0.300 341 F C 2.460 178.273 175.800 0.021 0.000 1.090 341 F CA 0.931 58.961 58.000 0.049 0.000 1.293 341 F CB -1.317 37.688 39.000 0.008 0.000 1.013 341 F HN -0.070 nan 8.300 nan 0.000 0.486 342 R N -0.117 120.514 120.500 0.218 0.000 2.081 342 R HA -0.220 4.201 4.340 0.134 0.000 0.235 342 R C 2.221 178.554 176.300 0.055 0.000 1.131 342 R CA 1.618 57.785 56.100 0.111 0.000 0.960 342 R CB -0.620 29.728 30.300 0.081 0.000 0.856 342 R HN 0.368 nan 8.270 nan 0.000 0.436 343 Q N -0.088 119.729 119.800 0.028 0.000 2.084 343 Q HA -0.137 4.283 4.340 0.134 0.000 0.202 343 Q C 2.026 178.036 176.000 0.016 0.000 0.978 343 Q CA 1.800 57.553 55.803 -0.084 0.000 0.844 343 Q CB -0.210 28.448 28.738 -0.134 0.000 0.898 343 Q HN 0.450 nan 8.270 nan 0.000 0.426 344 G N 0.437 109.287 108.800 0.084 0.000 2.418 344 G HA2 -0.264 3.777 3.960 0.134 0.000 0.217 344 G HA3 -0.264 3.777 3.960 0.134 0.000 0.217 344 G C 0.922 175.876 174.900 0.091 0.000 1.158 344 G CA 1.017 46.179 45.100 0.104 0.000 0.771 344 G HN 0.370 nan 8.290 nan 0.000 0.545 345 D N 0.310 120.756 120.400 0.077 0.000 2.117 345 D HA -0.040 4.681 4.640 0.134 0.000 0.197 345 D C 2.685 179.035 176.300 0.082 0.000 0.987 345 D CA 0.541 54.578 54.000 0.063 0.000 0.829 345 D CB -0.173 40.655 40.800 0.046 0.000 0.961 345 D HN 0.236 nan 8.370 nan 0.000 0.460 346 R N 0.553 121.106 120.500 0.088 0.000 2.092 346 R HA -0.053 4.367 4.340 0.134 0.000 0.231 346 R C 2.139 178.564 176.300 0.208 0.000 1.119 346 R CA 0.802 56.982 56.100 0.133 0.000 0.970 346 R CB -0.143 30.218 30.300 0.102 0.000 0.864 346 R HN 0.362 nan 8.270 nan 0.000 0.440 347 E N 0.316 120.653 120.200 0.228 0.000 2.072 347 E HA -0.190 4.240 4.350 0.134 0.000 0.191 347 E C 2.108 178.780 176.600 0.121 0.000 0.985 347 E CA 0.879 57.409 56.400 0.217 0.000 0.801 347 E CB -0.089 29.732 29.700 0.201 0.000 0.750 347 E HN 0.202 nan 8.360 nan 0.000 0.452 348 R N 1.330 121.892 120.500 0.103 0.000 2.081 348 R HA -0.179 4.242 4.340 0.134 0.000 0.235 348 R C 1.964 178.306 176.300 0.069 0.000 1.131 348 R CA 1.576 57.724 56.100 0.080 0.000 0.960 348 R CB 0.018 30.371 30.300 0.087 0.000 0.856 348 R HN 0.160 nan 8.270 nan 0.000 0.436 349 E N 0.023 120.268 120.200 0.076 0.000 2.070 349 E HA -0.231 4.200 4.350 0.134 0.000 0.197 349 E C 2.008 178.640 176.600 0.054 0.000 1.004 349 E CA 1.520 57.959 56.400 0.064 0.000 0.805 349 E CB -0.038 29.704 29.700 0.071 0.000 0.744 349 E HN 0.360 nan 8.360 nan 0.000 0.451 350 R N -0.651 119.887 120.500 0.063 0.000 2.313 350 R HA 0.052 4.473 4.340 0.134 0.000 0.199 350 R C 1.126 177.438 176.300 0.021 0.000 0.958 350 R CA 0.507 56.630 56.100 0.039 0.000 1.047 350 R CB 0.315 30.637 30.300 0.037 0.000 0.955 350 R HN 0.263 nan 8.270 nan 0.000 0.481 351 G N 1.028 109.845 108.800 0.029 0.000 2.176 351 G HA2 -0.306 3.734 3.960 0.134 0.000 0.252 351 G HA3 -0.306 3.734 3.960 0.134 0.000 0.252 351 G C 0.074 174.980 174.900 0.010 0.000 1.024 351 G CA 0.124 45.234 45.100 0.018 0.000 0.755 351 G HN 0.170 nan 8.290 nan 0.000 0.507 352 M N -0.111 119.499 119.600 0.017 0.000 2.368 352 M HA 0.420 4.980 4.480 0.134 0.000 0.311 352 M C 0.713 177.026 176.300 0.022 0.000 1.168 352 M CA -0.517 54.785 55.300 0.003 0.000 1.044 352 M CB 0.829 33.423 32.600 -0.010 0.000 1.506 352 M HN 0.177 nan 8.290 nan 0.000 0.475 353 E N 1.329 121.536 120.200 0.012 0.000 2.384 353 E HA 0.194 4.625 4.350 0.134 0.000 0.266 353 E C -0.951 175.672 176.600 0.038 0.000 1.012 353 E CA -0.066 56.346 56.400 0.020 0.000 0.901 353 E CB 0.662 30.367 29.700 0.009 0.000 0.967 353 E HN 0.414 nan 8.360 nan 0.000 0.435 354 I N 2.619 123.216 120.570 0.044 0.000 2.416 354 I HA 0.009 4.260 4.170 0.134 0.000 0.288 354 I C 0.503 176.640 176.117 0.032 0.000 1.051 354 I CA -0.143 61.190 61.300 0.055 0.000 1.375 354 I CB 0.981 39.020 38.000 0.064 0.000 1.407 354 I HN 0.397 nan 8.210 nan 0.000 0.516 355 S N 7.262 122.973 115.700 0.019 0.000 2.584 355 S HA 0.144 4.694 4.470 0.134 0.000 0.270 355 S C -2.163 172.408 174.600 -0.048 0.000 1.346 355 S CA -0.804 57.378 58.200 -0.031 0.000 1.018 355 S CB 0.141 63.293 63.200 -0.080 0.000 0.899 355 S HN 0.415 nan 8.310 nan 0.000 0.542 356 P HA 0.065 nan 4.420 nan 0.000 0.264 356 P C 0.328 177.591 177.300 -0.062 0.000 1.183 356 P CA 0.554 63.626 63.100 -0.047 0.000 0.763 356 P CB 0.033 31.700 31.700 -0.055 0.000 0.807 357 M N -0.386 119.231 119.600 0.028 0.000 2.907 357 M HA -0.270 4.290 4.480 0.134 0.000 0.186 357 M C 0.226 176.620 176.300 0.157 0.000 0.631 357 M CA 0.723 56.085 55.300 0.102 0.000 0.700 357 M CB -2.740 29.934 32.600 0.124 0.000 2.523 357 M HN 0.341 nan 8.290 nan 0.000 0.323 358 C N 0.070 119.436 119.300 0.110 0.000 2.906 358 C HA 0.183 4.723 4.460 0.134 0.000 0.274 358 C C 0.960 176.138 174.990 0.312 0.000 1.257 358 C CA -0.189 58.944 59.018 0.190 0.000 1.695 358 C CB -0.451 27.300 27.740 0.018 0.000 1.958 358 C HN 0.433 nan 8.230 nan 0.000 0.619 359 D N 1.651 122.197 120.400 0.243 0.000 2.428 359 D HA 0.085 4.805 4.640 0.134 0.000 0.221 359 D C 1.339 177.621 176.300 -0.030 0.000 1.123 359 D CA -0.033 54.032 54.000 0.107 0.000 0.869 359 D CB 0.650 41.503 40.800 0.089 0.000 1.032 359 D HN 0.488 nan 8.370 nan 0.000 0.506 360 K N 3.067 123.198 120.400 -0.448 0.000 2.360 360 K HA -0.162 4.239 4.320 0.134 0.000 0.201 360 K C 0.578 176.825 176.600 -0.589 0.000 1.046 360 K CA 1.030 56.679 56.287 -1.062 0.000 0.945 360 K CB -0.049 31.649 32.500 -1.337 0.000 0.750 360 K HN 0.419 nan 8.250 nan 0.000 0.464 361 H N 0.515 119.481 119.070 -0.172 0.000 2.551 361 H HA 0.178 4.815 4.556 0.135 0.000 0.266 361 H C 0.031 175.333 175.328 -0.043 0.000 0.964 361 H CA 0.288 56.279 56.048 -0.096 0.000 1.180 361 H CB 0.387 30.112 29.762 -0.062 0.000 1.408 361 H HN 0.279 nan 8.280 nan 0.000 0.563 362 N N 0.538 119.276 118.700 0.065 0.000 2.651 362 N HA 0.319 5.139 4.740 0.134 0.000 0.277 362 N C -0.813 174.751 175.510 0.090 0.000 1.787 362 N CA 0.003 53.097 53.050 0.073 0.000 0.818 362 N CB 1.446 39.978 38.487 0.075 0.000 1.316 362 N HN 0.101 nan 8.380 nan 0.000 0.503 363 A N -0.111 122.771 122.820 0.103 0.000 2.322 363 A HA 0.845 5.245 4.320 0.134 0.000 0.327 363 A C -0.029 177.639 177.584 0.141 0.000 1.134 363 A CA -0.490 51.656 52.037 0.183 0.000 0.831 363 A CB 1.077 20.305 19.000 0.379 0.000 1.288 363 A HN 0.064 nan 8.150 nan 0.000 0.472 364 S N 0.509 116.292 115.700 0.139 0.000 2.440 364 S HA 0.214 4.765 4.470 0.134 0.000 0.142 364 S C 0.832 175.490 174.600 0.096 0.000 1.578 364 S CA -0.451 57.811 58.200 0.103 0.000 1.260 364 S CB 0.672 63.918 63.200 0.077 0.000 1.407 364 S HN 0.525 nan 8.310 nan 0.000 0.392 365 V N 1.838 121.820 119.914 0.114 0.000 2.231 365 V HA -0.258 3.942 4.120 0.134 0.000 0.248 365 V C 2.286 178.408 176.094 0.047 0.000 1.054 365 V CA 2.113 64.453 62.300 0.066 0.000 1.015 365 V CB -0.528 31.354 31.823 0.099 0.000 0.638 365 V HN 0.543 nan 8.190 nan 0.000 0.444 366 E N 0.295 120.568 120.200 0.121 0.000 2.038 366 E HA -0.232 4.199 4.350 0.134 0.000 0.195 366 E C 2.147 178.809 176.600 0.104 0.000 1.000 366 E CA 1.462 57.970 56.400 0.181 0.000 0.803 366 E CB -0.421 29.399 29.700 0.199 0.000 0.750 366 E HN 0.548 nan 8.360 nan 0.000 0.448 367 K N 0.324 120.777 120.400 0.089 0.000 2.032 367 K HA -0.069 4.331 4.320 0.134 0.000 0.209 367 K C 2.296 178.942 176.600 0.077 0.000 1.048 367 K CA 1.515 57.852 56.287 0.082 0.000 0.927 367 K CB -0.417 32.125 32.500 0.070 0.000 0.712 367 K HN -0.052 nan 8.250 nan 0.000 0.441 368 S N 0.770 116.503 115.700 0.054 0.000 2.370 368 S HA -0.161 4.389 4.470 0.134 0.000 0.226 368 S C 1.867 176.509 174.600 0.070 0.000 1.033 368 S CA 1.107 59.337 58.200 0.050 0.000 1.011 368 S CB -0.211 62.999 63.200 0.018 0.000 0.852 368 S HN 0.260 nan 8.310 nan 0.000 0.457 369 Q N 0.650 120.442 119.800 -0.014 0.000 2.084 369 Q HA -0.010 4.411 4.340 0.134 0.000 0.202 369 Q C 2.437 178.512 176.000 0.125 0.000 0.978 369 Q CA 0.979 56.768 55.803 -0.023 0.000 0.844 369 Q CB -0.799 27.640 28.738 -0.499 0.000 0.898 369 Q HN 0.444 nan 8.270 nan 0.000 0.426 370 V N 0.171 120.156 119.914 0.119 0.000 2.427 370 V HA -0.152 4.049 4.120 0.134 0.000 0.248 370 V C 2.270 178.488 176.094 0.208 0.000 1.051 370 V CA 1.853 64.257 62.300 0.174 0.000 1.048 370 V CB -1.064 30.858 31.823 0.164 0.000 0.666 370 V HN 0.420 nan 8.190 nan 0.000 0.456 371 G N -0.901 108.028 108.800 0.216 0.000 2.408 371 G HA2 -0.280 3.761 3.960 0.134 0.000 0.217 371 G HA3 -0.280 3.761 3.960 0.134 0.000 0.217 371 G C 1.529 176.640 174.900 0.352 0.000 1.150 371 G CA 0.770 46.037 45.100 0.279 0.000 0.776 371 G HN 0.456 nan 8.290 nan 0.000 0.542 372 F N 1.503 121.527 119.950 0.123 0.000 2.134 372 F HA 0.046 4.654 4.527 0.135 0.000 0.299 372 F C 2.368 178.253 175.800 0.142 0.000 1.097 372 F CA 0.774 58.839 58.000 0.108 0.000 1.264 372 F CB -0.186 38.844 39.000 0.050 0.000 1.001 372 F HN 0.104 nan 8.300 nan 0.000 0.479 373 I N -0.202 120.409 120.570 0.069 0.000 2.233 373 I HA -0.248 4.003 4.170 0.134 0.000 0.243 373 I C 2.019 178.171 176.117 0.058 0.000 1.093 373 I CA 1.341 62.633 61.300 -0.013 0.000 1.380 373 I CB -0.570 37.490 38.000 0.100 0.000 1.067 373 I HN 0.004 nan 8.210 nan 0.000 0.413 374 D N 0.356 120.824 120.400 0.113 0.000 2.117 374 D HA -0.191 4.529 4.640 0.134 0.000 0.197 374 D C 1.907 178.156 176.300 -0.085 0.000 0.987 374 D CA 1.756 55.763 54.000 0.011 0.000 0.829 374 D CB -0.201 40.608 40.800 0.016 0.000 0.961 374 D HN 0.370 nan 8.370 nan 0.000 0.460 375 Y N -0.612 119.718 120.300 0.049 0.000 2.510 375 Y HA 0.275 4.905 4.550 0.134 0.000 0.273 375 Y C 2.063 177.998 175.900 0.058 0.000 1.119 375 Y CA 0.168 58.308 58.100 0.067 0.000 1.286 375 Y CB 0.517 39.028 38.460 0.084 0.000 1.061 375 Y HN -0.056 nan 8.280 nan 0.000 0.542 376 I N -2.852 117.760 120.570 0.070 0.000 3.814 376 I HA -0.059 4.192 4.170 0.134 0.000 0.264 376 I C 1.655 177.693 176.117 -0.131 0.000 1.145 376 I CA 0.250 61.510 61.300 -0.066 0.000 1.375 376 I CB -0.086 37.736 38.000 -0.297 0.000 1.638 376 I HN -0.263 nan 8.210 nan 0.000 0.432 377 V N 1.345 121.054 119.914 -0.342 0.000 2.307 377 V HA -0.278 3.922 4.120 0.134 0.000 0.245 377 V C 2.448 178.600 176.094 0.097 0.000 1.045 377 V CA 2.124 64.322 62.300 -0.170 0.000 1.024 377 V CB -0.947 30.691 31.823 -0.309 0.000 0.651 377 V HN 0.481 nan 8.190 nan 0.000 0.449 378 H N 0.786 119.864 119.070 0.013 0.000 2.363 378 H HA -0.056 4.580 4.556 0.134 0.000 0.301 378 H C -0.060 175.323 175.328 0.091 0.000 1.074 378 H CA 1.860 57.952 56.048 0.073 0.000 1.354 378 H CB -0.876 28.902 29.762 0.028 0.000 1.397 378 H HN 0.319 nan 8.280 nan 0.000 0.516 379 P HA -0.143 nan 4.420 nan 0.000 0.216 379 P C 1.869 179.216 177.300 0.079 0.000 1.150 379 P CA 0.832 64.018 63.100 0.143 0.000 0.837 379 P CB -0.091 31.690 31.700 0.135 0.000 0.786 380 L N -1.772 119.499 121.223 0.081 0.000 2.007 380 L HA -0.021 4.400 4.340 0.134 0.000 0.205 380 L C 2.037 178.853 176.870 -0.089 0.000 1.073 380 L CA 1.763 56.599 54.840 -0.006 0.000 0.744 380 L CB -1.477 40.560 42.059 -0.036 0.000 0.898 380 L HN -0.063 nan 8.230 nan 0.000 0.435 381 W N 0.507 121.768 121.300 -0.064 0.000 2.374 381 W HA -0.147 4.592 4.660 0.132 0.000 0.288 381 W C 2.662 179.148 176.519 -0.055 0.000 1.218 381 W CA 1.583 58.893 57.345 -0.059 0.000 1.245 381 W CB -0.133 29.242 29.460 -0.142 0.000 1.126 381 W HN 0.350 nan 8.180 nan 0.000 0.545 382 E N -0.445 119.765 120.200 0.017 0.000 2.077 382 E HA -0.192 4.238 4.350 0.134 0.000 0.193 382 E C 1.779 178.399 176.600 0.033 0.000 0.989 382 E CA 1.967 58.347 56.400 -0.034 0.000 0.800 382 E CB -0.143 29.503 29.700 -0.090 0.000 0.746 382 E HN 0.098 nan 8.360 nan 0.000 0.452 383 T N 0.592 115.167 114.554 0.035 0.000 2.857 383 T HA -0.140 4.291 4.350 0.134 0.000 0.266 383 T C 1.219 175.932 174.700 0.022 0.000 1.048 383 T CA 0.902 63.013 62.100 0.018 0.000 1.139 383 T CB -0.379 68.497 68.868 0.013 0.000 0.874 383 T HN 0.423 nan 8.240 nan 0.000 0.455 384 W N 2.232 123.451 121.300 -0.135 0.000 2.379 384 W HA -0.086 4.656 4.660 0.137 0.000 0.307 384 W C 2.479 178.955 176.519 -0.071 0.000 1.200 384 W CA 1.157 58.403 57.345 -0.165 0.000 1.297 384 W CB -0.521 28.718 29.460 -0.368 0.000 1.140 384 W HN 0.297 nan 8.180 nan 0.000 0.507 385 A N 0.916 123.812 122.820 0.127 0.000 1.948 385 A HA -0.278 4.122 4.320 0.134 0.000 0.220 385 A C 1.703 179.279 177.584 -0.013 0.000 1.177 385 A CA 2.303 54.386 52.037 0.077 0.000 0.636 385 A CB -1.089 17.993 19.000 0.136 0.000 0.815 385 A HN 0.271 nan 8.150 nan 0.000 0.449 386 D N -0.571 119.807 120.400 -0.036 0.000 2.097 386 D HA -0.127 4.594 4.640 0.134 0.000 0.195 386 D C 1.876 178.099 176.300 -0.128 0.000 0.989 386 D CA 1.388 55.351 54.000 -0.062 0.000 0.827 386 D CB -0.485 40.270 40.800 -0.075 0.000 0.966 386 D HN 0.344 nan 8.370 nan 0.000 0.456 387 L N 0.821 121.898 121.223 -0.244 0.000 2.079 387 L HA -0.146 4.275 4.340 0.134 0.000 0.210 387 L C 1.839 178.481 176.870 -0.381 0.000 1.081 387 L CA 1.430 56.063 54.840 -0.346 0.000 0.752 387 L CB -0.146 41.600 42.059 -0.522 0.000 0.896 387 L HN 0.061 nan 8.230 nan 0.000 0.433 388 V N -3.612 116.028 119.914 -0.456 0.000 3.214 388 V HA 0.191 4.391 4.120 0.134 0.000 0.330 388 V C 1.024 177.022 176.094 -0.159 0.000 1.403 388 V CA -0.670 61.424 62.300 -0.343 0.000 1.143 388 V CB -1.474 30.081 31.823 -0.447 0.000 1.098 388 V HN 0.380 nan 8.190 nan 0.000 0.463 389 H N 4.160 123.121 119.070 -0.181 0.000 3.173 389 H HA 0.059 4.695 4.556 0.134 0.000 0.311 389 H C -1.658 173.616 175.328 -0.091 0.000 0.972 389 H CA 0.453 56.434 56.048 -0.112 0.000 1.384 389 H CB 1.719 31.424 29.762 -0.095 0.000 1.349 389 H HN 0.370 nan 8.280 nan 0.000 0.582 390 P HA 0.084 nan 4.420 nan 0.000 0.269 390 P C 0.294 177.423 177.300 -0.285 0.000 1.478 390 P CA -0.228 62.449 63.100 -0.706 0.000 1.045 390 P CB 0.479 31.688 31.700 -0.819 0.000 1.512 391 D N 2.070 122.358 120.400 -0.187 0.000 2.170 391 D HA -0.186 4.534 4.640 0.134 0.000 0.193 391 D C 1.552 177.799 176.300 -0.089 0.000 1.004 391 D CA 1.879 55.812 54.000 -0.112 0.000 0.860 391 D CB -0.514 40.243 40.800 -0.072 0.000 0.931 391 D HN 0.266 nan 8.370 nan 0.000 0.448 392 A N 0.139 122.930 122.820 -0.048 0.000 2.415 392 A HA 0.076 4.477 4.320 0.134 0.000 0.248 392 A C 1.777 179.331 177.584 -0.049 0.000 1.299 392 A CA -0.018 52.008 52.037 -0.018 0.000 0.899 392 A CB 0.105 19.233 19.000 0.214 0.000 0.997 392 A HN -0.026 nan 8.150 nan 0.000 0.506 393 Q N 1.078 120.834 119.800 -0.074 0.000 2.061 393 Q HA -0.194 4.226 4.340 0.134 0.000 0.204 393 Q C 1.210 177.169 176.000 -0.068 0.000 0.984 393 Q CA 2.425 58.195 55.803 -0.055 0.000 0.846 393 Q CB -0.187 28.507 28.738 -0.072 0.000 0.902 393 Q HN 0.661 nan 8.270 nan 0.000 0.421 394 D N -0.439 119.903 120.400 -0.098 0.000 2.144 394 D HA -0.134 4.586 4.640 0.134 0.000 0.199 394 D C 1.914 178.127 176.300 -0.145 0.000 0.984 394 D CA 1.258 55.200 54.000 -0.097 0.000 0.834 394 D CB -0.034 40.711 40.800 -0.091 0.000 0.955 394 D HN 0.384 nan 8.370 nan 0.000 0.465 395 I N 0.936 121.351 120.570 -0.258 0.000 2.252 395 I HA -0.208 4.042 4.170 0.134 0.000 0.245 395 I C 2.623 178.563 176.117 -0.295 0.000 1.102 395 I CA 0.558 61.613 61.300 -0.409 0.000 1.385 395 I CB -0.131 37.420 38.000 -0.749 0.000 1.064 395 I HN -0.013 nan 8.210 nan 0.000 0.414 396 L N 0.523 121.644 121.223 -0.169 0.000 2.093 396 L HA -0.230 4.190 4.340 0.134 0.000 0.208 396 L C 2.102 178.945 176.870 -0.045 0.000 1.085 396 L CA 1.582 56.365 54.840 -0.096 0.000 0.755 396 L CB -0.380 41.670 42.059 -0.015 0.000 0.904 396 L HN 0.280 nan 8.230 nan 0.000 0.435 397 D N -0.836 119.545 120.400 -0.031 0.000 2.117 397 D HA -0.162 4.558 4.640 0.134 0.000 0.198 397 D C 2.034 178.340 176.300 0.010 0.000 0.982 397 D CA 1.810 55.814 54.000 0.008 0.000 0.828 397 D CB -0.190 40.614 40.800 0.006 0.000 0.967 397 D HN 0.334 nan 8.370 nan 0.000 0.464 398 T N 1.718 116.258 114.554 -0.023 0.000 2.746 398 T HA -0.149 4.281 4.350 0.134 0.000 0.267 398 T C 1.959 176.659 174.700 -0.001 0.000 1.039 398 T CA 0.560 62.658 62.100 -0.004 0.000 1.142 398 T CB -0.315 68.547 68.868 -0.010 0.000 0.866 398 T HN 0.042 nan 8.240 nan 0.000 0.444 399 L N 1.517 122.703 121.223 -0.062 0.000 2.012 399 L HA -0.069 4.351 4.340 0.134 0.000 0.210 399 L C 2.249 179.162 176.870 0.072 0.000 1.073 399 L CA 1.863 56.666 54.840 -0.063 0.000 0.748 399 L CB -0.699 41.268 42.059 -0.153 0.000 0.891 399 L HN 0.240 nan 8.230 nan 0.000 0.431 400 E N -0.610 119.655 120.200 0.108 0.000 2.110 400 E HA -0.205 4.225 4.350 0.134 0.000 0.193 400 E C 1.792 178.477 176.600 0.142 0.000 0.988 400 E CA 1.180 57.670 56.400 0.150 0.000 0.804 400 E CB -0.143 29.646 29.700 0.149 0.000 0.745 400 E HN 0.595 nan 8.360 nan 0.000 0.458 401 D N 0.651 121.127 120.400 0.126 0.000 2.084 401 D HA -0.120 4.600 4.640 0.134 0.000 0.196 401 D C 1.682 178.119 176.300 0.228 0.000 0.985 401 D CA 0.770 54.859 54.000 0.148 0.000 0.826 401 D CB -0.337 40.529 40.800 0.111 0.000 0.978 401 D HN 0.083 nan 8.370 nan 0.000 0.456 402 N N 0.989 119.833 118.700 0.240 0.000 2.149 402 N HA -0.171 4.650 4.740 0.134 0.000 0.188 402 N C 1.799 177.631 175.510 0.536 0.000 1.019 402 N CA 0.525 53.814 53.050 0.399 0.000 0.857 402 N CB -0.282 38.456 38.487 0.418 0.000 0.997 402 N HN 0.265 nan 8.380 nan 0.000 0.426 403 R N 1.508 122.236 120.500 0.379 0.000 2.081 403 R HA -0.080 4.341 4.340 0.134 0.000 0.235 403 R C 1.567 178.053 176.300 0.311 0.000 1.131 403 R CA 1.285 57.595 56.100 0.350 0.000 0.960 403 R CB -0.043 30.387 30.300 0.218 0.000 0.856 403 R HN 0.335 nan 8.270 nan 0.000 0.436 404 E N -0.685 119.663 120.200 0.246 0.000 2.077 404 E HA -0.240 4.190 4.350 0.134 0.000 0.193 404 E C 1.610 178.326 176.600 0.193 0.000 0.989 404 E CA 1.482 57.991 56.400 0.181 0.000 0.800 404 E CB -0.309 29.478 29.700 0.145 0.000 0.746 404 E HN 0.437 nan 8.360 nan 0.000 0.452 405 W N 0.570 121.928 121.300 0.096 0.000 2.333 405 W HA -0.274 4.466 4.660 0.133 0.000 0.316 405 W C 1.830 178.346 176.519 -0.005 0.000 1.215 405 W CA 1.684 59.041 57.345 0.021 0.000 1.278 405 W CB -0.502 28.945 29.460 -0.022 0.000 1.154 405 W HN 0.074 nan 8.180 nan 0.000 0.486 406 Y N 0.471 120.947 120.300 0.292 0.000 2.224 406 Y HA -0.281 4.350 4.550 0.135 0.000 0.289 406 Y C 2.806 178.671 175.900 -0.058 0.000 1.146 406 Y CA 2.097 60.251 58.100 0.090 0.000 1.182 406 Y CB -0.965 37.656 38.460 0.268 0.000 0.983 406 Y HN 0.008 nan 8.280 nan 0.000 0.524 407 Q N 0.014 119.908 119.800 0.156 0.000 2.112 407 Q HA -0.191 4.229 4.340 0.134 0.000 0.206 407 Q C 2.361 178.341 176.000 -0.035 0.000 0.987 407 Q CA 2.021 57.868 55.803 0.072 0.000 0.858 407 Q CB -0.530 28.255 28.738 0.079 0.000 0.905 407 Q HN 0.569 nan 8.270 nan 0.000 0.420 408 S N -0.935 114.684 115.700 -0.134 0.000 2.555 408 S HA -0.053 4.498 4.470 0.134 0.000 0.230 408 S C 1.616 176.058 174.600 -0.263 0.000 0.978 408 S CA 1.188 59.271 58.200 -0.195 0.000 0.934 408 S CB -0.293 62.763 63.200 -0.240 0.000 0.766 408 S HN 0.428 nan 8.310 nan 0.000 0.533 409 T N -1.000 113.368 114.554 -0.311 0.000 3.069 409 T HA 0.410 4.841 4.350 0.134 0.000 0.252 409 T C 0.477 175.111 174.700 -0.110 0.000 1.053 409 T CA -0.478 61.449 62.100 -0.288 0.000 0.964 409 T CB -0.578 68.009 68.868 -0.468 0.000 1.005 409 T HN 0.394 nan 8.240 nan 0.000 0.532 410 I N 4.936 125.475 120.570 -0.052 0.000 2.483 410 I HA 0.190 4.440 4.170 0.134 0.000 0.291 410 I C -1.614 174.498 176.117 -0.008 0.000 1.112 410 I CA -2.012 59.290 61.300 0.003 0.000 1.350 410 I CB 0.237 38.255 38.000 0.031 0.000 1.419 410 I HN 0.145 nan 8.210 nan 0.000 0.523 411 P HA -0.105 nan 4.420 nan 0.000 0.270 411 P C -0.156 177.145 177.300 0.002 0.000 1.216 411 P CA 0.042 63.140 63.100 -0.003 0.000 0.788 411 P CB 0.626 32.330 31.700 0.007 0.000 0.883 412 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 412 Q HA 0.000 4.420 4.340 0.134 0.000 0.214 412 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 412 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481