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 3l58_1_B DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYN 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 58 G C 0.000 174.964 174.900 0.107 0.000 0.946 58 G CA 0.000 45.191 45.100 0.151 0.000 0.502 59 S N -0.173 115.478 115.700 -0.082 0.000 2.575 59 S HA 0.759 5.229 4.470 -0.000 0.000 0.278 59 S C -1.323 173.140 174.600 -0.228 0.000 1.139 59 S CA -0.852 57.343 58.200 -0.008 0.000 0.954 59 S CB 1.554 64.748 63.200 -0.011 0.000 1.054 59 S HN 0.657 nan 8.310 nan 0.000 0.483 60 F N 2.289 122.253 119.950 0.023 0.000 2.542 60 F HA 0.363 4.890 4.527 -0.000 0.000 0.323 60 F C 1.268 177.088 175.800 0.034 0.000 1.411 60 F CA -1.104 56.918 58.000 0.037 0.000 1.124 60 F CB 0.458 39.491 39.000 0.054 0.000 1.331 60 F HN 0.481 nan 8.300 nan 0.000 0.560 61 V N 0.707 120.690 119.914 0.116 0.000 2.370 61 V HA -0.319 3.801 4.120 -0.000 0.000 0.252 61 V C 2.525 178.679 176.094 0.101 0.000 1.068 61 V CA 2.358 64.708 62.300 0.084 0.000 1.061 61 V CB -0.331 31.516 31.823 0.039 0.000 0.656 61 V HN 0.600 nan 8.190 nan 0.000 0.455 62 E N 0.020 120.293 120.200 0.122 0.000 2.338 62 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 62 E C 1.787 178.488 176.600 0.168 0.000 1.007 62 E CA 1.393 57.877 56.400 0.140 0.000 0.849 62 E CB -0.344 29.434 29.700 0.130 0.000 0.774 62 E HN 0.629 nan 8.360 nan 0.000 0.506 63 M N 0.551 120.255 119.600 0.174 0.000 2.367 63 M HA 0.156 4.636 4.480 -0.000 0.000 0.256 63 M C 0.279 176.636 176.300 0.094 0.000 1.091 63 M CA -0.145 55.244 55.300 0.148 0.000 1.049 63 M CB 1.256 33.947 32.600 0.153 0.000 1.406 63 M HN -0.215 nan 8.290 nan 0.000 0.498 64 V N 2.810 122.776 119.914 0.087 0.000 2.673 64 V HA -0.077 4.043 4.120 -0.000 0.000 0.303 64 V C 0.172 176.267 176.094 0.001 0.000 1.046 64 V CA 0.539 62.863 62.300 0.041 0.000 1.126 64 V CB 0.174 32.019 31.823 0.036 0.000 0.934 64 V HN 0.545 nan 8.190 nan 0.000 0.487 65 D N 2.745 123.134 120.400 -0.018 0.000 2.870 65 D HA -0.167 4.473 4.640 -0.000 0.000 0.228 65 D C 0.809 177.066 176.300 -0.072 0.000 1.147 65 D CA 1.224 55.198 54.000 -0.043 0.000 0.757 65 D CB -1.123 39.650 40.800 -0.045 0.000 1.091 65 D HN 0.928 nan 8.370 nan 0.000 0.429 66 N N -0.060 118.610 118.700 -0.049 0.000 2.336 66 N HA 0.010 4.750 4.740 -0.000 0.000 0.189 66 N C 0.382 175.862 175.510 -0.050 0.000 1.113 66 N CA 0.114 53.130 53.050 -0.058 0.000 0.858 66 N CB 0.242 38.749 38.487 0.034 0.000 0.970 66 N HN 0.347 nan 8.380 nan 0.000 0.471 67 L N 0.015 121.199 121.223 -0.066 0.000 2.334 67 L HA 0.576 4.916 4.340 -0.000 0.000 0.270 67 L C 0.292 177.069 176.870 -0.154 0.000 1.018 67 L CA -0.912 53.868 54.840 -0.099 0.000 0.811 67 L CB 1.613 43.644 42.059 -0.047 0.000 1.271 67 L HN -0.074 nan 8.230 nan 0.000 0.443 68 R N 0.018 120.293 120.500 -0.375 0.000 2.799 68 R HA 0.815 5.155 4.340 -0.000 0.000 0.270 68 R C -0.545 175.398 176.300 -0.595 0.000 1.010 68 R CA -0.479 55.347 56.100 -0.456 0.000 0.916 68 R CB 2.254 32.267 30.300 -0.477 0.000 1.228 68 R HN 0.859 nan 8.270 nan 0.000 0.469 69 G N 0.906 109.501 108.800 -0.340 0.000 2.352 69 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.324 69 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.324 69 G C -1.714 172.826 174.900 -0.600 0.000 1.249 69 G CA -0.417 44.481 45.100 -0.336 0.000 1.053 69 G HN 0.719 nan 8.290 nan 0.000 0.492 70 K N -2.247 117.665 120.400 -0.813 0.000 2.579 70 K HA 0.708 5.028 4.320 -0.000 0.000 0.284 70 K C 1.302 177.562 176.600 -0.567 0.000 0.990 70 K CA 0.112 55.977 56.287 -0.702 0.000 0.880 70 K CB 1.266 33.612 32.500 -0.257 0.000 1.488 70 K HN 1.356 nan 8.250 nan 0.000 0.425 71 S N 0.231 115.836 115.700 -0.159 0.000 2.374 71 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 71 S C 1.908 176.511 174.600 0.004 0.000 1.037 71 S CA 1.532 59.764 58.200 0.053 0.000 1.024 71 S CB -1.089 62.193 63.200 0.135 0.000 0.861 71 S HN 0.839 nan 8.310 nan 0.000 0.456 72 G N 0.431 109.219 108.800 -0.020 0.000 2.471 72 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.219 72 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.219 72 G C 1.372 176.274 174.900 0.003 0.000 1.125 72 G CA 0.577 45.675 45.100 -0.003 0.000 0.775 72 G HN 0.672 nan 8.290 nan 0.000 0.548 73 Q N -1.034 118.762 119.800 -0.007 0.000 2.164 73 Q HA 0.384 4.724 4.340 -0.000 0.000 0.226 73 Q C 0.677 176.806 176.000 0.214 0.000 0.813 73 Q CA 0.136 55.985 55.803 0.076 0.000 0.978 73 Q CB 1.802 30.559 28.738 0.031 0.000 1.149 73 Q HN 0.434 nan 8.270 nan 0.000 0.489 74 G N 0.833 109.654 108.800 0.036 0.000 2.692 74 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.686 74 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.686 74 G C -1.279 173.556 174.900 -0.108 0.000 1.243 74 G CA -0.960 44.146 45.100 0.010 0.000 0.782 74 G HN 0.127 nan 8.290 nan 0.000 0.625 75 Y N 0.379 120.675 120.300 -0.006 0.000 2.323 75 Y HA 0.658 5.207 4.550 -0.000 0.000 0.331 75 Y C 0.790 176.654 175.900 -0.059 0.000 1.092 75 Y CA -0.046 58.019 58.100 -0.060 0.000 1.150 75 Y CB 1.547 39.951 38.460 -0.093 0.000 1.200 75 Y HN 0.796 nan 8.280 nan 0.000 0.472 76 Y N 0.245 120.588 120.300 0.072 0.000 2.576 76 Y HA 0.828 5.378 4.550 -0.000 0.000 0.346 76 Y C -1.681 174.241 175.900 0.038 0.000 1.018 76 Y CA -1.740 56.360 58.100 -0.001 0.000 1.050 76 Y CB 0.982 39.462 38.460 0.033 0.000 1.280 76 Y HN 0.426 nan 8.280 nan 0.000 0.474 77 V N 1.602 121.634 119.914 0.196 0.000 2.864 77 V HA 0.420 4.540 4.120 -0.000 0.000 0.314 77 V C -0.798 175.411 176.094 0.193 0.000 1.073 77 V CA -0.850 61.526 62.300 0.126 0.000 0.956 77 V CB 1.830 33.668 31.823 0.025 0.000 1.023 77 V HN 0.996 nan 8.190 nan 0.000 0.435 78 E N 4.981 125.295 120.200 0.190 0.000 2.313 78 E HA 0.520 4.870 4.350 -0.000 0.000 0.276 78 E C -0.857 175.790 176.600 0.077 0.000 1.031 78 E CA -0.270 56.230 56.400 0.167 0.000 0.857 78 E CB 0.965 30.789 29.700 0.206 0.000 1.040 78 E HN 0.692 nan 8.360 nan 0.000 0.408 79 M N 1.798 121.426 119.600 0.046 0.000 2.618 79 M HA 0.343 4.823 4.480 -0.000 0.000 0.281 79 M C -0.841 175.467 176.300 0.014 0.000 1.267 79 M CA -0.927 54.370 55.300 -0.005 0.000 0.845 79 M CB 2.550 35.112 32.600 -0.064 0.000 1.732 79 M HN 0.577 nan 8.290 nan 0.000 0.461 80 T N -0.432 114.126 114.554 0.007 0.000 2.893 80 T HA 0.839 5.188 4.350 -0.000 0.000 0.293 80 T C -0.773 173.942 174.700 0.025 0.000 1.027 80 T CA -0.807 61.303 62.100 0.018 0.000 0.988 80 T CB 1.639 70.518 68.868 0.017 0.000 1.043 80 T HN 0.720 nan 8.240 nan 0.000 0.461 81 V N -1.194 118.727 119.914 0.011 0.000 2.876 81 V HA 0.998 5.118 4.120 -0.000 0.000 0.312 81 V C 0.466 176.603 176.094 0.071 0.000 1.085 81 V CA 0.076 62.369 62.300 -0.012 0.000 0.945 81 V CB 0.698 32.366 31.823 -0.257 0.000 1.017 81 V HN 2.077 nan 8.190 nan 0.000 0.428 82 G N 2.777 111.655 108.800 0.129 0.000 2.796 82 G HA2 0.110 4.069 3.960 -0.000 0.000 0.571 82 G HA3 0.110 4.069 3.960 -0.000 0.000 0.571 82 G C -0.365 174.610 174.900 0.124 0.000 1.370 82 G CA -0.252 44.962 45.100 0.191 0.000 0.856 82 G HN 1.832 nan 8.290 nan 0.000 0.538 83 S N 2.479 118.249 115.700 0.117 0.000 2.756 83 S HA 0.690 5.160 4.470 -0.000 0.000 0.303 83 S C -1.985 172.653 174.600 0.064 0.000 1.135 83 S CA -0.403 57.844 58.200 0.079 0.000 1.066 83 S CB 2.754 65.997 63.200 0.072 0.000 1.008 83 S HN 0.832 nan 8.310 nan 0.000 0.482 84 P HA 0.290 nan 4.420 nan 0.000 0.272 84 P C -2.913 174.416 177.300 0.049 0.000 1.240 84 P CA -1.624 61.500 63.100 0.041 0.000 0.791 84 P CB -0.565 31.151 31.700 0.026 0.000 0.978 85 P HA 0.059 nan 4.420 nan 0.000 0.261 85 P C -0.506 176.816 177.300 0.037 0.000 1.183 85 P CA 0.883 64.008 63.100 0.041 0.000 0.761 85 P CB 0.058 31.774 31.700 0.028 0.000 0.785 86 Q N 1.838 121.666 119.800 0.047 0.000 2.348 86 Q HA 0.289 4.629 4.340 -0.000 0.000 0.265 86 Q C -0.313 175.700 176.000 0.021 0.000 0.998 86 Q CA -0.466 55.359 55.803 0.037 0.000 0.831 86 Q CB 1.134 29.919 28.738 0.078 0.000 1.251 86 Q HN 0.341 nan 8.270 nan 0.000 0.456 87 T N 3.805 118.366 114.554 0.011 0.000 2.832 87 T HA 0.482 4.832 4.350 -0.000 0.000 0.296 87 T C -0.194 174.508 174.700 0.003 0.000 0.968 87 T CA -0.084 62.025 62.100 0.015 0.000 1.107 87 T CB 0.275 69.158 68.868 0.025 0.000 0.916 87 T HN 0.340 nan 8.240 nan 0.000 0.517 88 L N 3.208 124.441 121.223 0.015 0.000 2.466 88 L HA 0.443 4.783 4.340 -0.000 0.000 0.258 88 L C -0.267 176.629 176.870 0.042 0.000 0.973 88 L CA -1.036 53.808 54.840 0.006 0.000 0.826 88 L CB 2.292 44.352 42.059 0.003 0.000 1.372 88 L HN 0.570 nan 8.230 nan 0.000 0.409 89 N N 2.743 121.456 118.700 0.021 0.000 2.434 89 N HA 0.535 5.275 4.740 -0.000 0.000 0.272 89 N C -1.149 174.419 175.510 0.097 0.000 1.040 89 N CA -0.559 52.519 53.050 0.047 0.000 0.956 89 N CB 1.378 39.731 38.487 -0.222 0.000 1.108 89 N HN 0.246 nan 8.380 nan 0.000 0.481 90 I N 2.911 123.566 120.570 0.140 0.000 2.436 90 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 90 I C -0.237 175.862 176.117 -0.029 0.000 1.010 90 I CA -0.868 60.479 61.300 0.077 0.000 1.098 90 I CB 1.349 39.398 38.000 0.080 0.000 1.266 90 I HN 0.424 nan 8.210 nan 0.000 0.434 91 L N 7.954 128.982 121.223 -0.326 0.000 2.513 91 L HA 0.112 4.451 4.340 -0.000 0.000 0.272 91 L C -0.125 176.569 176.870 -0.293 0.000 1.187 91 L CA 0.470 54.973 54.840 -0.562 0.000 0.895 91 L CB 0.584 41.848 42.059 -1.325 0.000 1.147 91 L HN 0.326 nan 8.230 nan 0.000 0.483 92 V N 5.360 125.158 119.914 -0.193 0.000 2.405 92 V HA 0.204 4.323 4.120 -0.000 0.000 0.264 92 V C -0.211 175.783 176.094 -0.166 0.000 1.048 92 V CA -0.284 61.913 62.300 -0.172 0.000 0.966 92 V CB 0.791 32.533 31.823 -0.135 0.000 1.015 92 V HN 0.805 nan 8.190 nan 0.000 0.477 93 D N 3.292 123.597 120.400 -0.160 0.000 2.440 93 D HA 0.231 4.871 4.640 -0.000 0.000 0.252 93 D C 1.137 177.397 176.300 -0.066 0.000 1.180 93 D CA -0.210 53.728 54.000 -0.102 0.000 0.894 93 D CB 1.672 42.420 40.800 -0.086 0.000 1.111 93 D HN 0.577 nan 8.370 nan 0.000 0.544 94 T N -0.086 114.427 114.554 -0.068 0.000 3.160 94 T HA 0.122 4.472 4.350 -0.000 0.000 0.257 94 T C 1.475 176.300 174.700 0.207 0.000 1.147 94 T CA 0.271 62.371 62.100 0.000 0.000 1.064 94 T CB 0.147 68.878 68.868 -0.228 0.000 0.949 94 T HN 0.305 nan 8.240 nan 0.000 0.526 95 G N 0.828 109.717 108.800 0.148 0.000 3.434 95 G HA2 0.467 4.427 3.960 -0.000 0.000 0.258 95 G HA3 0.467 4.427 3.960 -0.000 0.000 0.258 95 G C 0.191 175.236 174.900 0.242 0.000 1.128 95 G CA 0.050 45.283 45.100 0.221 0.000 0.792 95 G HN 0.770 nan 8.290 nan 0.000 0.539 96 S N -2.166 113.633 115.700 0.166 0.000 2.656 96 S HA 0.618 5.088 4.470 -0.000 0.000 0.273 96 S C -0.073 174.583 174.600 0.092 0.000 1.168 96 S CA -0.337 57.962 58.200 0.165 0.000 0.817 96 S CB 1.687 65.099 63.200 0.354 0.000 1.146 96 S HN -0.070 nan 8.310 nan 0.000 0.475 97 S N 0.175 115.926 115.700 0.086 0.000 2.780 97 S HA 0.380 4.849 4.470 -0.000 0.000 0.248 97 S C -0.576 174.111 174.600 0.145 0.000 1.036 97 S CA -0.423 57.823 58.200 0.077 0.000 1.061 97 S CB -0.348 62.867 63.200 0.025 0.000 1.037 97 S HN 0.675 nan 8.310 nan 0.000 0.584 98 N N 1.320 120.147 118.700 0.212 0.000 2.430 98 N HA 0.437 5.177 4.740 -0.000 0.000 0.292 98 N C -1.255 174.465 175.510 0.350 0.000 1.051 98 N CA -0.411 52.813 53.050 0.290 0.000 0.917 98 N CB 1.018 39.723 38.487 0.363 0.000 1.164 98 N HN 0.275 nan 8.380 nan 0.000 0.484 99 F N 2.058 122.084 119.950 0.128 0.000 2.391 99 F HA 0.665 5.192 4.527 -0.000 0.000 0.359 99 F C -0.377 175.420 175.800 -0.006 0.000 1.122 99 F CA -0.637 57.385 58.000 0.037 0.000 1.120 99 F CB 0.345 39.359 39.000 0.024 0.000 1.142 99 F HN 0.471 nan 8.300 nan 0.000 0.483 100 A N 5.775 128.425 122.820 -0.282 0.000 2.515 100 A HA 0.753 5.073 4.320 -0.000 0.000 0.298 100 A C -1.488 175.795 177.584 -0.501 0.000 1.059 100 A CA -0.519 51.177 52.037 -0.569 0.000 0.698 100 A CB 1.737 20.172 19.000 -0.942 0.000 1.289 100 A HN 0.996 nan 8.150 nan 0.000 0.404 101 V N -0.707 118.938 119.914 -0.448 0.000 2.925 101 V HA 0.929 5.048 4.120 -0.000 0.000 0.311 101 V C 0.372 176.465 176.094 -0.001 0.000 1.104 101 V CA -0.253 61.944 62.300 -0.172 0.000 0.954 101 V CB 1.258 32.926 31.823 -0.257 0.000 1.022 101 V HN 1.785 nan 8.190 nan 0.000 0.427 102 G N 1.398 110.311 108.800 0.187 0.000 2.380 102 G HA2 0.532 4.492 3.960 -0.000 0.000 0.242 102 G HA3 0.532 4.492 3.960 -0.000 0.000 0.242 102 G C 0.498 175.467 174.900 0.115 0.000 1.298 102 G CA 0.157 45.352 45.100 0.158 0.000 0.878 102 G HN 2.016 nan 8.290 nan 0.000 0.542 103 A N 1.065 123.897 122.820 0.021 0.000 2.630 103 A HA 0.775 5.095 4.320 -0.000 0.000 0.287 103 A C 0.564 177.989 177.584 -0.265 0.000 1.040 103 A CA 0.748 52.805 52.037 0.034 0.000 0.971 103 A CB 0.121 19.137 19.000 0.028 0.000 1.241 103 A HN 1.976 nan 8.150 nan 0.000 0.558 104 A N -0.072 122.374 122.820 -0.623 0.000 2.589 104 A HA 0.713 5.033 4.320 -0.000 0.000 0.296 104 A C -3.255 173.776 177.584 -0.922 0.000 1.062 104 A CA -1.236 50.306 52.037 -0.825 0.000 0.686 104 A CB 0.411 19.214 19.000 -0.328 0.000 1.282 104 A HN 0.015 nan 8.150 nan 0.000 0.404 105 P HA 0.121 nan 4.420 nan 0.000 0.264 105 P C -0.788 176.401 177.300 -0.185 0.000 1.173 105 P CA 0.990 63.868 63.100 -0.369 0.000 0.761 105 P CB 0.107 31.705 31.700 -0.170 0.000 0.794 106 H N 4.154 123.092 119.070 -0.220 0.000 3.029 106 H HA 0.148 4.704 4.556 -0.000 0.000 0.358 106 H C -2.128 173.099 175.328 -0.167 0.000 1.129 106 H CA -1.756 54.159 56.048 -0.222 0.000 1.230 106 H CB 2.155 31.727 29.762 -0.317 0.000 1.827 106 H HN 0.239 nan 8.280 nan 0.000 0.530 107 P HA -0.118 nan 4.420 nan 0.000 0.218 107 P C 1.015 178.500 177.300 0.308 0.000 1.146 107 P CA 1.213 64.277 63.100 -0.059 0.000 0.813 107 P CB -0.019 31.547 31.700 -0.223 0.000 0.778 108 F N -0.894 119.240 119.950 0.307 0.000 2.797 108 F HA 0.205 4.731 4.527 -0.001 0.000 0.302 108 F C 1.293 177.037 175.800 -0.094 0.000 1.130 108 F CA -0.576 57.468 58.000 0.075 0.000 1.387 108 F CB 0.215 39.233 39.000 0.030 0.000 1.107 108 F HN -0.222 nan 8.300 nan 0.000 0.577 109 L N 0.975 122.240 121.223 0.070 0.000 2.329 109 L HA 0.257 4.597 4.340 -0.000 0.000 0.279 109 L C 0.960 177.852 176.870 0.037 0.000 1.014 109 L CA -0.671 54.110 54.840 -0.097 0.000 0.814 109 L CB 1.272 43.158 42.059 -0.289 0.000 1.257 109 L HN 0.145 nan 8.230 nan 0.000 0.424 110 H N 2.171 121.222 119.070 -0.031 0.000 2.672 110 H HA 0.307 4.863 4.556 -0.000 0.000 0.277 110 H C -0.208 175.107 175.328 -0.022 0.000 1.074 110 H CA -0.524 55.517 56.048 -0.012 0.000 1.173 110 H CB 0.647 30.392 29.762 -0.028 0.000 1.558 110 H HN 0.690 nan 8.280 nan 0.000 0.539 111 R N -0.239 120.106 120.500 -0.258 0.000 2.709 111 R HA 0.427 4.767 4.340 -0.000 0.000 0.270 111 R C -2.108 174.123 176.300 -0.114 0.000 1.038 111 R CA -0.971 54.980 56.100 -0.249 0.000 0.872 111 R CB 1.282 31.404 30.300 -0.297 0.000 1.259 111 R HN 0.092 nan 8.270 nan 0.000 0.473 112 Y N -1.579 118.651 120.300 -0.116 0.000 2.656 112 Y HA 0.466 5.016 4.550 -0.000 0.000 0.334 112 Y C -1.700 174.210 175.900 0.017 0.000 1.179 112 Y CA -1.725 56.331 58.100 -0.073 0.000 1.050 112 Y CB 0.542 38.944 38.460 -0.096 0.000 1.308 112 Y HN 0.604 nan 8.280 nan 0.000 0.456 113 Y N 3.004 123.367 120.300 0.105 0.000 2.569 113 Y HA 0.279 4.828 4.550 -0.000 0.000 0.332 113 Y C -0.403 175.532 175.900 0.059 0.000 1.120 113 Y CA -0.406 57.703 58.100 0.015 0.000 1.416 113 Y CB 0.674 39.118 38.460 -0.027 0.000 1.210 113 Y HN 0.675 nan 8.280 nan 0.000 0.528 114 Q N 7.426 127.132 119.800 -0.156 0.000 2.563 114 Q HA 0.260 4.600 4.340 -0.000 0.000 0.232 114 Q C 1.030 176.721 176.000 -0.515 0.000 1.106 114 Q CA -0.443 55.194 55.803 -0.276 0.000 0.913 114 Q CB 0.881 29.508 28.738 -0.185 0.000 1.175 114 Q HN 0.807 nan 8.270 nan 0.000 0.540 115 R N 1.169 121.146 120.500 -0.871 0.000 2.119 115 R HA -0.226 4.114 4.340 -0.000 0.000 0.246 115 R C 2.034 177.990 176.300 -0.574 0.000 1.146 115 R CA 1.701 57.181 56.100 -1.034 0.000 0.962 115 R CB 0.005 29.475 30.300 -1.384 0.000 0.863 115 R HN 0.578 nan 8.270 nan 0.000 0.442 116 Q N 1.062 120.643 119.800 -0.366 0.000 2.437 116 Q HA -0.114 4.226 4.340 -0.000 0.000 0.210 116 Q C 1.459 177.396 176.000 -0.104 0.000 0.972 116 Q CA 1.385 57.080 55.803 -0.179 0.000 0.903 116 Q CB -0.113 28.552 28.738 -0.122 0.000 0.967 116 Q HN 0.447 nan 8.270 nan 0.000 0.486 117 L N 0.569 121.721 121.223 -0.119 0.000 2.640 117 L HA 0.269 4.609 4.340 -0.000 0.000 0.230 117 L C 0.711 177.574 176.870 -0.011 0.000 1.123 117 L CA -0.205 54.601 54.840 -0.056 0.000 0.900 117 L CB 0.451 42.472 42.059 -0.062 0.000 1.146 117 L HN -0.022 nan 8.230 nan 0.000 0.484 118 S N -0.439 115.261 115.700 0.000 0.000 2.438 118 S HA 0.179 4.649 4.470 -0.000 0.000 0.316 118 S C 1.233 175.905 174.600 0.121 0.000 1.084 118 S CA -0.442 57.812 58.200 0.090 0.000 1.107 118 S CB 1.227 64.534 63.200 0.178 0.000 0.981 118 S HN 0.317 nan 8.310 nan 0.000 0.466 119 S N 3.023 118.781 115.700 0.097 0.000 2.453 119 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 119 S C 1.462 176.124 174.600 0.104 0.000 1.005 119 S CA 1.181 59.433 58.200 0.088 0.000 0.949 119 S CB -0.743 62.493 63.200 0.060 0.000 0.774 119 S HN 0.852 nan 8.310 nan 0.000 0.510 120 T N -2.290 112.340 114.554 0.127 0.000 3.122 120 T HA 0.220 4.570 4.350 -0.000 0.000 0.250 120 T C 0.205 174.997 174.700 0.154 0.000 1.067 120 T CA -0.650 61.520 62.100 0.117 0.000 0.966 120 T CB -0.754 68.175 68.868 0.102 0.000 1.002 120 T HN 0.402 nan 8.240 nan 0.000 0.542 121 Y N 3.311 123.660 120.300 0.082 0.000 2.620 121 Y HA 0.349 4.899 4.550 -0.000 0.000 0.330 121 Y C 0.135 176.075 175.900 0.067 0.000 1.186 121 Y CA -0.993 57.163 58.100 0.093 0.000 1.467 121 Y CB 0.328 38.823 38.460 0.058 0.000 1.262 121 Y HN 0.091 nan 8.280 nan 0.000 0.550 122 R N 4.954 125.035 120.500 -0.697 0.000 2.476 122 R HA 0.172 4.512 4.340 -0.000 0.000 0.305 122 R C -1.493 174.309 176.300 -0.830 0.000 0.965 122 R CA -1.023 54.708 56.100 -0.616 0.000 0.867 122 R CB 1.140 31.300 30.300 -0.234 0.000 1.176 122 R HN 0.635 nan 8.270 nan 0.000 0.447 123 D N 3.397 123.374 120.400 -0.706 0.000 2.317 123 D HA 0.077 4.717 4.640 -0.000 0.000 0.252 123 D C 0.671 176.900 176.300 -0.118 0.000 1.174 123 D CA -0.196 53.612 54.000 -0.321 0.000 0.866 123 D CB 1.121 41.877 40.800 -0.074 0.000 1.127 123 D HN 0.481 nan 8.370 nan 0.000 0.467 124 L N 3.617 124.820 121.223 -0.034 0.000 2.591 124 L HA 0.191 4.531 4.340 -0.000 0.000 0.228 124 L C 0.978 177.860 176.870 0.021 0.000 1.133 124 L CA -0.139 54.701 54.840 -0.000 0.000 0.880 124 L CB -0.235 41.839 42.059 0.026 0.000 1.033 124 L HN 0.495 nan 8.230 nan 0.000 0.450 125 R N 0.640 121.160 120.500 0.034 0.000 3.416 125 R HA -0.201 4.139 4.340 -0.000 0.000 0.263 125 R C 0.014 176.339 176.300 0.042 0.000 1.053 125 R CA 0.719 56.842 56.100 0.039 0.000 0.705 125 R CB -1.655 28.660 30.300 0.024 0.000 1.124 125 R HN 0.309 nan 8.270 nan 0.000 0.444 126 K N -0.166 120.268 120.400 0.056 0.000 2.523 126 K HA 0.481 4.801 4.320 -0.000 0.000 0.257 126 K C -0.087 176.558 176.600 0.075 0.000 0.932 126 K CA -0.134 56.186 56.287 0.056 0.000 0.812 126 K CB 1.914 34.444 32.500 0.049 0.000 1.326 126 K HN 0.124 nan 8.250 nan 0.000 0.433 127 G N 0.998 109.839 108.800 0.069 0.000 2.528 127 G HA2 0.563 4.522 3.960 -0.000 0.000 0.289 127 G HA3 0.563 4.522 3.960 -0.000 0.000 0.289 127 G C -1.264 173.698 174.900 0.104 0.000 1.192 127 G CA -0.516 44.637 45.100 0.089 0.000 0.921 127 G HN 0.418 nan 8.290 nan 0.000 0.512 128 V N 0.072 120.073 119.914 0.145 0.000 2.891 128 V HA 0.629 4.749 4.120 -0.000 0.000 0.304 128 V C -2.178 173.996 176.094 0.132 0.000 1.171 128 V CA -0.927 61.454 62.300 0.134 0.000 0.943 128 V CB 1.832 33.766 31.823 0.186 0.000 1.037 128 V HN 0.830 nan 8.190 nan 0.000 0.427 129 Y N 5.501 125.694 120.300 -0.179 0.000 2.361 129 Y HA 0.795 5.344 4.550 -0.000 0.000 0.337 129 Y C -1.058 174.488 175.900 -0.589 0.000 0.965 129 Y CA -0.836 57.065 58.100 -0.333 0.000 1.091 129 Y CB 2.163 40.503 38.460 -0.201 0.000 1.182 129 Y HN 0.472 nan 8.280 nan 0.000 0.450 130 V N 9.187 128.172 119.914 -1.548 0.000 2.380 130 V HA 0.444 4.564 4.120 -0.000 0.000 0.286 130 V C -2.591 172.521 176.094 -1.636 0.000 1.015 130 V CA -1.508 59.827 62.300 -1.609 0.000 0.834 130 V CB 1.761 32.431 31.823 -1.921 0.000 1.009 130 V HN 0.668 nan 8.190 nan 0.000 0.428 131 P HA 0.479 nan 4.420 nan 0.000 0.304 131 P C -1.364 175.596 177.300 -0.567 0.000 1.366 131 P CA -0.383 62.250 63.100 -0.779 0.000 0.859 131 P CB 1.518 32.900 31.700 -0.530 0.000 0.961 132 Y N 0.699 120.882 120.300 -0.194 0.000 2.613 132 Y HA 0.244 4.793 4.550 -0.000 0.000 0.359 132 Y C 2.528 178.407 175.900 -0.036 0.000 1.289 132 Y CA -0.160 57.896 58.100 -0.074 0.000 1.460 132 Y CB -0.531 37.931 38.460 0.005 0.000 1.622 132 Y HN 0.203 nan 8.280 nan 0.000 0.631 133 T N 0.069 114.736 114.554 0.189 0.000 2.701 133 T HA -0.126 4.224 4.350 -0.000 0.000 0.263 133 T C -0.003 174.751 174.700 0.089 0.000 1.040 133 T CA 1.511 63.664 62.100 0.088 0.000 1.147 133 T CB -0.273 68.627 68.868 0.053 0.000 0.865 133 T HN 0.498 nan 8.240 nan 0.000 0.426 134 Q N 0.111 119.982 119.800 0.119 0.000 2.356 134 Q HA 0.594 4.933 4.340 -0.000 0.000 0.270 134 Q C -0.357 175.751 176.000 0.180 0.000 1.058 134 Q CA -0.602 55.269 55.803 0.113 0.000 0.802 134 Q CB 1.557 30.345 28.738 0.083 0.000 1.303 134 Q HN 0.389 nan 8.270 nan 0.000 0.444 135 G N 1.434 110.350 108.800 0.194 0.000 2.712 135 G HA2 0.241 4.200 3.960 -0.000 0.000 0.686 135 G HA3 0.241 4.200 3.960 -0.000 0.000 0.686 135 G C -1.393 173.681 174.900 0.291 0.000 1.181 135 G CA -0.460 44.813 45.100 0.289 0.000 0.762 135 G HN 1.140 nan 8.290 nan 0.000 0.641 136 K N 0.084 120.617 120.400 0.221 0.000 2.625 136 K HA 0.748 5.068 4.320 -0.000 0.000 0.284 136 K C -0.640 175.931 176.600 -0.049 0.000 0.984 136 K CA -1.125 55.106 56.287 -0.094 0.000 0.865 136 K CB 1.655 34.029 32.500 -0.210 0.000 1.468 136 K HN 1.576 nan 8.250 nan 0.000 0.407 137 W N 0.649 121.771 121.300 -0.298 0.000 3.083 137 W HA 0.637 5.296 4.660 -0.000 0.000 0.333 137 W C -1.532 174.943 176.519 -0.075 0.000 1.217 137 W CA -0.715 56.493 57.345 -0.228 0.000 1.170 137 W CB 1.352 30.503 29.460 -0.514 0.000 1.437 137 W HN 0.713 nan 8.180 nan 0.000 0.557 138 E N 1.012 121.505 120.200 0.487 0.000 2.199 138 E HA 0.688 5.037 4.350 -0.000 0.000 0.269 138 E C -0.512 176.360 176.600 0.455 0.000 0.899 138 E CA -0.350 56.310 56.400 0.433 0.000 0.772 138 E CB 1.851 31.714 29.700 0.272 0.000 1.155 138 E HN 0.804 nan 8.360 nan 0.000 0.408 139 G N 2.421 111.478 108.800 0.429 0.000 2.727 139 G HA2 0.536 4.495 3.960 -0.000 0.000 0.289 139 G HA3 0.536 4.495 3.960 -0.000 0.000 0.289 139 G C -1.248 173.772 174.900 0.200 0.000 1.418 139 G CA -0.761 44.511 45.100 0.287 0.000 0.818 139 G HN 0.470 nan 8.290 nan 0.000 0.486 140 E N 0.112 120.396 120.200 0.141 0.000 2.199 140 E HA 0.404 4.754 4.350 -0.000 0.000 0.265 140 E C -0.501 176.186 176.600 0.146 0.000 0.882 140 E CA -0.503 55.975 56.400 0.129 0.000 0.759 140 E CB 2.530 32.293 29.700 0.104 0.000 1.148 140 E HN 0.250 nan 8.360 nan 0.000 0.412 141 L N 2.103 123.411 121.223 0.142 0.000 2.417 141 L HA 0.640 4.979 4.340 -0.000 0.000 0.268 141 L C 0.741 177.699 176.870 0.147 0.000 1.158 141 L CA -0.023 54.901 54.840 0.139 0.000 0.819 141 L CB 0.825 42.954 42.059 0.116 0.000 1.112 141 L HN 0.715 nan 8.230 nan 0.000 0.458 142 G N 0.296 109.186 108.800 0.151 0.000 2.488 142 G HA2 0.559 4.519 3.960 -0.000 0.000 0.301 142 G HA3 0.559 4.519 3.960 -0.000 0.000 0.301 142 G C -1.275 173.693 174.900 0.113 0.000 1.339 142 G CA -0.070 45.095 45.100 0.109 0.000 0.803 142 G HN 0.614 nan 8.290 nan 0.000 0.482 143 T N -2.093 112.494 114.554 0.056 0.000 2.901 143 T HA 0.796 5.146 4.350 -0.000 0.000 0.293 143 T C -1.398 173.385 174.700 0.138 0.000 1.084 143 T CA -0.568 61.592 62.100 0.100 0.000 1.008 143 T CB 2.957 71.856 68.868 0.052 0.000 1.170 143 T HN 0.812 nan 8.240 nan 0.000 0.509 144 D N -0.395 120.104 120.400 0.165 0.000 2.725 144 D HA 0.293 4.933 4.640 -0.000 0.000 0.292 144 D C -1.209 175.182 176.300 0.151 0.000 1.288 144 D CA -0.680 53.433 54.000 0.189 0.000 0.784 144 D CB 1.412 42.398 40.800 0.310 0.000 1.308 144 D HN 0.700 nan 8.370 nan 0.000 0.429 145 L N 1.019 122.322 121.223 0.134 0.000 2.331 145 L HA 0.518 4.858 4.340 -0.000 0.000 0.278 145 L C -0.117 176.824 176.870 0.119 0.000 1.106 145 L CA -0.603 54.303 54.840 0.110 0.000 0.824 145 L CB 1.178 43.288 42.059 0.085 0.000 1.142 145 L HN 0.098 nan 8.230 nan 0.000 0.443 146 V N 2.213 122.208 119.914 0.136 0.000 2.735 146 V HA 0.602 4.721 4.120 -0.000 0.000 0.310 146 V C -0.223 175.942 176.094 0.118 0.000 1.061 146 V CA -0.404 61.981 62.300 0.141 0.000 0.913 146 V CB 2.108 34.065 31.823 0.224 0.000 1.005 146 V HN 0.855 nan 8.190 nan 0.000 0.428 147 S N 3.428 119.166 115.700 0.063 0.000 2.618 147 S HA 0.731 5.201 4.470 -0.000 0.000 0.277 147 S C -0.892 173.712 174.600 0.007 0.000 1.138 147 S CA -0.583 57.646 58.200 0.048 0.000 0.844 147 S CB 2.030 65.248 63.200 0.030 0.000 1.127 147 S HN 0.551 nan 8.310 nan 0.000 0.474 148 I N 2.377 122.955 120.570 0.013 0.000 2.495 148 I HA 0.271 4.441 4.170 -0.000 0.000 0.277 148 I C -2.098 174.004 176.117 -0.024 0.000 1.045 148 I CA -2.121 59.175 61.300 -0.006 0.000 1.135 148 I CB 1.803 39.813 38.000 0.017 0.000 1.241 148 I HN 0.375 nan 8.210 nan 0.000 0.469 149 P HA -0.217 nan 4.420 nan 0.000 0.219 149 P C 0.468 177.551 177.300 -0.361 0.000 1.161 149 P CA 1.665 64.621 63.100 -0.239 0.000 0.909 149 P CB 0.035 31.563 31.700 -0.288 0.000 0.793 150 H N -1.347 117.748 119.070 0.042 0.000 2.452 150 H HA 0.533 5.089 4.556 -0.000 0.000 0.240 150 H C 0.927 176.287 175.328 0.054 0.000 1.498 150 H CA 0.111 56.187 56.048 0.047 0.000 1.142 150 H CB -0.165 29.623 29.762 0.043 0.000 1.599 150 H HN 0.138 nan 8.280 nan 0.000 0.527 151 G N 1.007 109.868 108.800 0.102 0.000 2.846 151 G HA2 0.253 4.213 3.960 -0.000 0.000 0.299 151 G HA3 0.253 4.213 3.960 -0.000 0.000 0.299 151 G C -2.680 172.279 174.900 0.098 0.000 1.242 151 G CA -1.073 44.091 45.100 0.106 0.000 0.800 151 G HN -0.013 nan 8.290 nan 0.000 0.538 152 P HA 0.091 nan 4.420 nan 0.000 0.269 152 P C -0.641 176.694 177.300 0.059 0.000 1.209 152 P CA -0.025 63.129 63.100 0.091 0.000 0.776 152 P CB 0.951 32.700 31.700 0.082 0.000 0.876 153 N N 2.503 121.235 118.700 0.054 0.000 3.103 153 N HA 0.195 4.935 4.740 -0.000 0.000 0.305 153 N C -0.320 175.208 175.510 0.030 0.000 1.232 153 N CA -0.219 52.851 53.050 0.034 0.000 1.190 153 N CB -0.914 37.592 38.487 0.030 0.000 1.461 153 N HN 0.245 nan 8.380 nan 0.000 0.538 154 V N -1.902 118.028 119.914 0.028 0.000 3.181 154 V HA 0.743 4.863 4.120 -0.000 0.000 0.308 154 V C -0.262 175.845 176.094 0.021 0.000 1.214 154 V CA -0.823 61.489 62.300 0.020 0.000 1.053 154 V CB 1.885 33.712 31.823 0.007 0.000 1.069 154 V HN 0.099 nan 8.190 nan 0.000 0.441 155 T N 1.798 116.362 114.554 0.015 0.000 2.921 155 T HA 0.763 5.113 4.350 -0.000 0.000 0.297 155 T C -0.611 174.096 174.700 0.010 0.000 1.013 155 T CA -0.284 61.832 62.100 0.027 0.000 0.990 155 T CB 1.433 70.319 68.868 0.030 0.000 1.023 155 T HN 1.653 nan 8.240 nan 0.000 0.447 156 V N 1.071 120.997 119.914 0.021 0.000 2.962 156 V HA 0.743 4.863 4.120 -0.000 0.000 0.313 156 V C -0.464 175.649 176.094 0.032 0.000 1.099 156 V CA -1.522 60.768 62.300 -0.016 0.000 0.971 156 V CB 2.058 33.807 31.823 -0.123 0.000 1.028 156 V HN 0.857 nan 8.190 nan 0.000 0.430 157 R N 2.072 122.581 120.500 0.014 0.000 2.202 157 R HA 0.788 5.128 4.340 -0.000 0.000 0.334 157 R C -0.278 176.055 176.300 0.056 0.000 1.036 157 R CA 0.369 56.499 56.100 0.050 0.000 0.878 157 R CB 0.849 31.170 30.300 0.035 0.000 1.067 157 R HN 1.259 nan 8.270 nan 0.000 0.457 158 A N 4.050 126.952 122.820 0.136 0.000 2.479 158 A HA 0.446 4.765 4.320 -0.000 0.000 0.296 158 A C -1.058 176.662 177.584 0.227 0.000 1.121 158 A CA -1.080 51.068 52.037 0.185 0.000 0.743 158 A CB 1.311 20.513 19.000 0.336 0.000 1.323 158 A HN 0.784 nan 8.150 nan 0.000 0.415 159 N N 0.389 119.227 118.700 0.230 0.000 2.513 159 N HA 0.414 5.154 4.740 -0.000 0.000 0.268 159 N C -0.971 174.698 175.510 0.265 0.000 1.180 159 N CA 0.558 53.733 53.050 0.209 0.000 0.948 159 N CB 0.770 39.361 38.487 0.172 0.000 1.083 159 N HN 0.504 nan 8.380 nan 0.000 0.455 160 I N 0.876 121.536 120.570 0.149 0.000 2.512 160 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 160 I C -0.372 175.741 176.117 -0.006 0.000 1.069 160 I CA -0.983 60.297 61.300 -0.033 0.000 1.056 160 I CB 1.922 39.839 38.000 -0.138 0.000 1.229 160 I HN 0.374 nan 8.210 nan 0.000 0.429 161 A N 5.113 127.871 122.820 -0.104 0.000 2.279 161 A HA 0.752 5.071 4.320 -0.000 0.000 0.306 161 A C 0.274 177.752 177.584 -0.178 0.000 1.300 161 A CA -0.412 51.588 52.037 -0.061 0.000 0.925 161 A CB 0.493 19.478 19.000 -0.024 0.000 1.152 161 A HN 0.801 nan 8.150 nan 0.000 0.544 162 A N 4.207 127.021 122.820 -0.011 0.000 2.415 162 A HA 0.519 4.839 4.320 -0.000 0.000 0.309 162 A C 0.180 177.734 177.584 -0.050 0.000 1.356 162 A CA -0.337 51.710 52.037 0.017 0.000 0.998 162 A CB -0.496 18.560 19.000 0.092 0.000 1.145 162 A HN 0.776 nan 8.150 nan 0.000 0.545 163 I N 3.340 123.821 120.570 -0.148 0.000 2.587 163 I HA 0.015 4.185 4.170 -0.000 0.000 0.284 163 I C 1.562 177.695 176.117 0.027 0.000 1.134 163 I CA 0.569 61.803 61.300 -0.109 0.000 1.410 163 I CB 0.849 38.731 38.000 -0.197 0.000 1.392 163 I HN 0.836 nan 8.210 nan 0.000 0.545 164 T N 1.140 115.738 114.554 0.074 0.000 2.971 164 T HA 0.291 4.641 4.350 -0.000 0.000 0.252 164 T C 0.449 175.205 174.700 0.094 0.000 1.022 164 T CA -0.165 61.967 62.100 0.054 0.000 0.980 164 T CB 0.332 69.224 68.868 0.040 0.000 1.044 164 T HN 0.577 nan 8.240 nan 0.000 0.501 165 E N 1.075 121.369 120.200 0.157 0.000 2.331 165 E HA 0.605 4.954 4.350 -0.000 0.000 0.275 165 E C -1.431 175.317 176.600 0.245 0.000 0.895 165 E CA -0.859 55.647 56.400 0.176 0.000 0.753 165 E CB 2.439 32.221 29.700 0.136 0.000 1.216 165 E HN 0.389 nan 8.360 nan 0.000 0.434 166 S N 1.257 117.113 115.700 0.260 0.000 2.550 166 S HA 0.559 5.028 4.470 -0.000 0.000 0.270 166 S C -1.634 173.120 174.600 0.257 0.000 1.145 166 S CA -1.000 57.368 58.200 0.280 0.000 0.852 166 S CB 2.243 65.623 63.200 0.299 0.000 1.119 166 S HN 0.447 nan 8.310 nan 0.000 0.465 167 D N 0.769 121.316 120.400 0.245 0.000 2.476 167 D HA 0.332 4.972 4.640 -0.000 0.000 0.251 167 D C -0.766 175.674 176.300 0.234 0.000 1.291 167 D CA -0.335 53.790 54.000 0.209 0.000 0.939 167 D CB 0.699 41.599 40.800 0.165 0.000 1.221 167 D HN 0.747 nan 8.370 nan 0.000 0.567 168 K N 2.221 122.764 120.400 0.238 0.000 3.071 168 K HA -0.248 4.072 4.320 -0.000 0.000 0.265 168 K C 0.176 176.941 176.600 0.275 0.000 1.060 168 K CA 0.469 56.898 56.287 0.236 0.000 0.767 168 K CB -1.339 31.270 32.500 0.182 0.000 1.241 168 K HN 0.402 nan 8.250 nan 0.000 0.486 169 F N 0.284 120.293 119.950 0.098 0.000 2.389 169 F HA 0.263 4.789 4.527 -0.000 0.000 0.275 169 F C 0.716 176.502 175.800 -0.023 0.000 1.009 169 F CA 0.023 58.028 58.000 0.007 0.000 1.187 169 F CB 0.185 39.103 39.000 -0.137 0.000 1.139 169 F HN -0.041 nan 8.300 nan 0.000 0.613 170 F N 2.077 121.990 119.950 -0.061 0.000 2.553 170 F HA 0.221 4.748 4.527 -0.000 0.000 0.356 170 F C 0.125 175.825 175.800 -0.166 0.000 1.142 170 F CA 0.091 57.860 58.000 -0.385 0.000 1.322 170 F CB 0.116 38.872 39.000 -0.406 0.000 1.126 170 F HN -0.213 nan 8.300 nan 0.000 0.599 171 I N 2.390 122.765 120.570 -0.324 0.000 2.406 171 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 171 I C -0.055 175.760 176.117 -0.504 0.000 0.999 171 I CA -0.655 60.459 61.300 -0.311 0.000 1.124 171 I CB 1.475 39.276 38.000 -0.333 0.000 1.289 171 I HN 0.601 nan 8.210 nan 0.000 0.441 172 N N 4.825 123.007 118.700 -0.865 0.000 2.440 172 N HA 0.064 4.804 4.740 -0.000 0.000 0.265 172 N C 0.994 176.203 175.510 -0.501 0.000 1.239 172 N CA 0.973 53.403 53.050 -1.034 0.000 0.909 172 N CB 0.484 38.113 38.487 -1.431 0.000 1.066 172 N HN 1.000 nan 8.380 nan 0.000 0.474 173 G N 1.908 110.493 108.800 -0.358 0.000 2.157 173 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.248 173 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.248 173 G C 0.888 175.659 174.900 -0.215 0.000 0.979 173 G CA 0.549 45.508 45.100 -0.234 0.000 0.650 173 G HN 0.752 nan 8.290 nan 0.000 0.529 174 S N -0.039 115.459 115.700 -0.336 0.000 2.428 174 S HA 0.016 4.486 4.470 -0.000 0.000 0.230 174 S C 1.371 175.818 174.600 -0.255 0.000 1.014 174 S CA 1.336 59.335 58.200 -0.334 0.000 0.957 174 S CB -0.198 62.528 63.200 -0.789 0.000 0.784 174 S HN 1.774 nan 8.310 nan 0.000 0.499 175 N N 0.281 118.790 118.700 -0.318 0.000 2.925 175 N HA -0.125 4.614 4.740 -0.000 0.000 0.244 175 N C -0.331 174.919 175.510 -0.434 0.000 1.000 175 N CA 1.382 54.284 53.050 -0.247 0.000 0.895 175 N CB -1.930 36.491 38.487 -0.110 0.000 1.119 175 N HN 0.883 nan 8.380 nan 0.000 0.569 176 W N -0.421 120.622 121.300 -0.428 0.000 2.627 176 W HA 0.717 5.377 4.660 0.000 0.000 0.339 176 W C -0.020 176.395 176.519 -0.173 0.000 1.058 176 W CA -0.618 56.486 57.345 -0.402 0.000 1.223 176 W CB 0.694 29.946 29.460 -0.348 0.000 1.389 176 W HN -0.087 nan 8.180 nan 0.000 0.541 177 E N 1.667 122.010 120.200 0.238 0.000 2.562 177 E HA 0.341 4.691 4.350 -0.000 0.000 0.214 177 E C 0.573 177.442 176.600 0.448 0.000 0.979 177 E CA 0.023 56.532 56.400 0.181 0.000 1.002 177 E CB 1.318 30.996 29.700 -0.037 0.000 1.048 177 E HN 0.657 nan 8.360 nan 0.000 0.488 178 G N -0.091 109.020 108.800 0.518 0.000 2.606 178 G HA2 0.632 4.592 3.960 -0.000 0.000 0.300 178 G HA3 0.632 4.592 3.960 -0.000 0.000 0.300 178 G C -1.701 173.300 174.900 0.168 0.000 1.360 178 G CA -0.684 44.623 45.100 0.344 0.000 0.783 178 G HN 0.065 nan 8.290 nan 0.000 0.484 179 I N -0.479 120.165 120.570 0.123 0.000 2.686 179 I HA 0.663 4.832 4.170 -0.000 0.000 0.295 179 I C -1.690 174.524 176.117 0.163 0.000 1.114 179 I CA -1.215 60.106 61.300 0.035 0.000 1.038 179 I CB 2.188 40.280 38.000 0.154 0.000 1.238 179 I HN 0.458 nan 8.210 nan 0.000 0.420 180 L N 7.473 128.722 121.223 0.043 0.000 2.301 180 L HA 0.615 4.955 4.340 -0.000 0.000 0.278 180 L C -0.020 176.842 176.870 -0.013 0.000 1.022 180 L CA -0.083 54.764 54.840 0.011 0.000 0.854 180 L CB 0.963 42.891 42.059 -0.218 0.000 1.226 180 L HN 0.628 nan 8.230 nan 0.000 0.429 181 G N 5.218 114.075 108.800 0.095 0.000 2.372 181 G HA2 0.344 4.304 3.960 -0.000 0.000 0.286 181 G HA3 0.344 4.304 3.960 -0.000 0.000 0.286 181 G C 0.510 175.424 174.900 0.023 0.000 1.153 181 G CA -0.375 44.775 45.100 0.083 0.000 0.985 181 G HN 0.734 nan 8.290 nan 0.000 0.429 182 L N 1.942 123.132 121.223 -0.055 0.000 2.592 182 L HA 0.235 4.575 4.340 -0.000 0.000 0.227 182 L C 1.878 178.751 176.870 0.005 0.000 1.127 182 L CA -0.150 54.614 54.840 -0.127 0.000 0.884 182 L CB -0.164 41.608 42.059 -0.478 0.000 1.065 182 L HN 0.576 nan 8.230 nan 0.000 0.457 183 A N -0.917 121.892 122.820 -0.019 0.000 2.275 183 A HA 0.420 4.740 4.320 -0.000 0.000 0.282 183 A C -0.609 176.772 177.584 -0.338 0.000 1.275 183 A CA -0.239 51.631 52.037 -0.278 0.000 0.842 183 A CB 0.042 18.940 19.000 -0.170 0.000 1.280 183 A HN 0.088 nan 8.150 nan 0.000 0.508 184 Y N -1.510 118.696 120.300 -0.157 0.000 2.298 184 Y HA 0.394 4.944 4.550 -0.000 0.000 0.329 184 Y C 1.688 177.577 175.900 -0.018 0.000 1.293 184 Y CA 0.304 58.374 58.100 -0.051 0.000 1.388 184 Y CB 0.723 39.157 38.460 -0.044 0.000 1.309 184 Y HN 0.663 nan 8.280 nan 0.000 0.544 185 A N 0.636 123.572 122.820 0.193 0.000 2.024 185 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 185 A C 2.020 179.654 177.584 0.082 0.000 1.164 185 A CA 1.906 54.011 52.037 0.112 0.000 0.643 185 A CB -0.803 18.258 19.000 0.103 0.000 0.806 185 A HN 0.962 nan 8.150 nan 0.000 0.451 186 E N 0.222 120.483 120.200 0.102 0.000 2.171 186 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 186 E C 1.511 178.144 176.600 0.054 0.000 0.997 186 E CA 1.607 58.054 56.400 0.077 0.000 0.810 186 E CB -0.262 29.499 29.700 0.102 0.000 0.738 186 E HN 0.844 nan 8.360 nan 0.000 0.467 187 I N -2.450 118.123 120.570 0.005 0.000 3.891 187 I HA 0.406 4.575 4.170 -0.000 0.000 0.331 187 I C 0.395 176.469 176.117 -0.072 0.000 1.406 187 I CA -0.592 60.656 61.300 -0.088 0.000 1.139 187 I CB 0.439 38.230 38.000 -0.349 0.000 1.056 187 I HN -0.092 nan 8.210 nan 0.000 0.399 188 A N 1.897 124.707 122.820 -0.016 0.000 2.340 188 A HA 0.646 4.966 4.320 -0.000 0.000 0.268 188 A C 0.054 177.626 177.584 -0.019 0.000 1.100 188 A CA -0.432 51.606 52.037 0.002 0.000 0.803 188 A CB 0.491 19.519 19.000 0.046 0.000 1.043 188 A HN 0.338 nan 8.150 nan 0.000 0.488 189 R N 2.230 122.707 120.500 -0.037 0.000 2.604 189 R HA 0.371 4.711 4.340 -0.000 0.000 0.287 189 R C -2.052 174.248 176.300 0.001 0.000 0.970 189 R CA -2.317 53.747 56.100 -0.061 0.000 0.946 189 R CB 1.069 31.262 30.300 -0.179 0.000 1.127 189 R HN 0.588 nan 8.270 nan 0.000 0.473 190 P HA -0.096 nan 4.420 nan 0.000 0.225 190 P C -0.631 176.668 177.300 -0.001 0.000 1.156 190 P CA 1.040 64.139 63.100 -0.002 0.000 0.787 190 P CB 0.555 32.265 31.700 0.018 0.000 0.802 191 D N -1.988 118.418 120.400 0.010 0.000 2.692 191 D HA 0.066 4.706 4.640 -0.000 0.000 0.303 191 D C -0.127 176.186 176.300 0.022 0.000 1.278 191 D CA -0.633 53.375 54.000 0.012 0.000 0.852 191 D CB -0.378 40.430 40.800 0.013 0.000 1.375 191 D HN -0.307 nan 8.370 nan 0.000 0.453 192 D N -0.802 119.612 120.400 0.023 0.000 2.392 192 D HA -0.090 4.550 4.640 -0.000 0.000 0.228 192 D C 1.232 177.554 176.300 0.036 0.000 1.003 192 D CA 0.843 54.863 54.000 0.033 0.000 0.917 192 D CB -0.399 40.419 40.800 0.031 0.000 0.890 192 D HN 0.295 nan 8.370 nan 0.000 0.532 193 S N -0.652 115.067 115.700 0.032 0.000 2.527 193 S HA 0.001 4.471 4.470 -0.000 0.000 0.222 193 S C 0.852 175.477 174.600 0.041 0.000 0.985 193 S CA -0.560 57.659 58.200 0.032 0.000 0.921 193 S CB -0.394 62.821 63.200 0.025 0.000 0.772 193 S HN 0.224 nan 8.310 nan 0.000 0.529 194 L N 3.536 124.790 121.223 0.051 0.000 2.356 194 L HA 0.367 4.707 4.340 -0.000 0.000 0.282 194 L C 0.206 177.122 176.870 0.077 0.000 1.132 194 L CA -0.336 54.544 54.840 0.067 0.000 0.923 194 L CB -0.214 41.892 42.059 0.078 0.000 1.278 194 L HN 0.285 nan 8.230 nan 0.000 0.436 195 E N 6.103 126.343 120.200 0.068 0.000 2.585 195 E HA 0.024 4.374 4.350 -0.000 0.000 0.252 195 E C -2.103 174.552 176.600 0.091 0.000 0.981 195 E CA -1.237 55.203 56.400 0.066 0.000 0.943 195 E CB 0.530 30.253 29.700 0.039 0.000 0.923 195 E HN 0.452 nan 8.360 nan 0.000 0.486 196 P HA -0.051 nan 4.420 nan 0.000 0.270 196 P C -0.050 177.324 177.300 0.122 0.000 1.223 196 P CA -0.137 63.043 63.100 0.133 0.000 0.785 196 P CB 0.371 32.138 31.700 0.111 0.000 0.923 197 F N 2.315 122.281 119.950 0.027 0.000 2.065 197 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 197 F C 1.941 177.706 175.800 -0.058 0.000 1.112 197 F CA 1.595 59.558 58.000 -0.062 0.000 1.212 197 F CB -0.770 38.087 39.000 -0.239 0.000 0.975 197 F HN 0.255 nan 8.300 nan 0.000 0.476 198 F N 1.333 121.174 119.950 -0.183 0.000 2.216 198 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 198 F C 1.925 177.584 175.800 -0.235 0.000 1.085 198 F CA 2.097 59.940 58.000 -0.262 0.000 1.326 198 F CB -0.659 38.284 39.000 -0.096 0.000 1.027 198 F HN 0.042 nan 8.300 nan 0.000 0.497 199 D N -0.891 119.492 120.400 -0.029 0.000 2.117 199 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 199 D C 2.355 178.542 176.300 -0.189 0.000 0.987 199 D CA 1.669 55.640 54.000 -0.047 0.000 0.829 199 D CB -0.204 40.620 40.800 0.040 0.000 0.961 199 D HN 0.165 nan 8.370 nan 0.000 0.460 200 S N 0.218 115.763 115.700 -0.258 0.000 2.368 200 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 200 S C 1.750 176.106 174.600 -0.407 0.000 1.030 200 S CA 0.301 58.332 58.200 -0.281 0.000 0.999 200 S CB -0.259 62.789 63.200 -0.253 0.000 0.844 200 S HN 0.169 nan 8.310 nan 0.000 0.459 201 L N 2.125 122.944 121.223 -0.673 0.000 1.970 201 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 201 L C 2.216 178.786 176.870 -0.500 0.000 1.071 201 L CA 1.792 56.213 54.840 -0.698 0.000 0.751 201 L CB -0.876 40.581 42.059 -1.004 0.000 0.889 201 L HN 0.149 nan 8.230 nan 0.000 0.432 202 V N -0.141 119.457 119.914 -0.526 0.000 2.343 202 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 202 V C 2.637 178.598 176.094 -0.222 0.000 1.051 202 V CA 2.104 64.203 62.300 -0.335 0.000 1.036 202 V CB -0.787 30.893 31.823 -0.238 0.000 0.654 202 V HN 0.544 nan 8.190 nan 0.000 0.451 203 K N -0.156 120.125 120.400 -0.198 0.000 2.097 203 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 203 K C 2.068 178.570 176.600 -0.165 0.000 1.050 203 K CA 1.457 57.655 56.287 -0.147 0.000 0.938 203 K CB -0.027 32.408 32.500 -0.108 0.000 0.718 203 K HN 0.533 nan 8.250 nan 0.000 0.442 204 Q N 0.018 119.706 119.800 -0.187 0.000 2.424 204 Q HA 0.008 4.348 4.340 -0.000 0.000 0.204 204 Q C 0.404 176.297 176.000 -0.178 0.000 0.933 204 Q CA 0.770 56.475 55.803 -0.163 0.000 0.929 204 Q CB 0.939 29.591 28.738 -0.143 0.000 1.037 204 Q HN 0.392 nan 8.270 nan 0.000 0.511 205 T N -4.149 110.274 114.554 -0.218 0.000 2.669 205 T HA 0.283 4.633 4.350 -0.000 0.000 0.283 205 T C -0.082 174.437 174.700 -0.302 0.000 1.019 205 T CA -0.752 61.231 62.100 -0.196 0.000 1.039 205 T CB 0.752 69.559 68.868 -0.101 0.000 1.374 205 T HN 0.016 nan 8.240 nan 0.000 0.523 206 H N -1.056 117.989 119.070 -0.041 0.000 2.549 206 H HA 0.500 5.056 4.556 -0.000 0.000 0.279 206 H C 0.246 175.568 175.328 -0.010 0.000 1.018 206 H CA -0.251 55.785 56.048 -0.020 0.000 1.175 206 H CB -0.018 29.742 29.762 -0.002 0.000 1.485 206 H HN 0.277 nan 8.280 nan 0.000 0.543 207 V N 3.186 123.121 119.914 0.035 0.000 2.557 207 V HA 0.003 4.123 4.120 -0.000 0.000 0.301 207 V C -1.752 174.360 176.094 0.030 0.000 1.026 207 V CA -1.254 61.062 62.300 0.027 0.000 1.137 207 V CB 0.494 32.280 31.823 -0.061 0.000 0.917 207 V HN 0.184 nan 8.190 nan 0.000 0.484 208 P HA -0.018 nan 4.420 nan 0.000 0.266 208 P C 0.018 177.418 177.300 0.165 0.000 1.193 208 P CA 0.066 63.237 63.100 0.118 0.000 0.770 208 P CB 0.254 32.036 31.700 0.137 0.000 0.836 209 N N 3.565 122.373 118.700 0.179 0.000 2.971 209 N HA 0.210 4.950 4.740 -0.000 0.000 0.294 209 N C -0.972 174.747 175.510 0.347 0.000 1.210 209 N CA 0.317 53.556 53.050 0.316 0.000 1.157 209 N CB -1.060 37.567 38.487 0.234 0.000 1.450 209 N HN 0.302 nan 8.380 nan 0.000 0.527 210 L N 1.719 123.198 121.223 0.427 0.000 2.672 210 L HA 0.542 4.882 4.340 -0.000 0.000 0.256 210 L C -1.891 175.112 176.870 0.222 0.000 0.946 210 L CA -0.910 54.033 54.840 0.172 0.000 0.889 210 L CB 0.975 43.066 42.059 0.054 0.000 1.441 210 L HN 0.179 nan 8.230 nan 0.000 0.418 211 F N 1.114 120.995 119.950 -0.115 0.000 2.645 211 F HA 0.892 5.419 4.527 -0.000 0.000 0.310 211 F C -1.001 174.718 175.800 -0.135 0.000 1.102 211 F CA -0.521 57.395 58.000 -0.140 0.000 0.952 211 F CB 1.725 40.573 39.000 -0.253 0.000 1.326 211 F HN 0.451 nan 8.300 nan 0.000 0.456 212 S N 2.038 117.747 115.700 0.014 0.000 2.548 212 S HA 0.869 5.339 4.470 -0.000 0.000 0.286 212 S C -1.535 173.108 174.600 0.072 0.000 1.098 212 S CA -0.831 57.280 58.200 -0.148 0.000 0.930 212 S CB 1.877 64.834 63.200 -0.404 0.000 1.070 212 S HN 0.861 nan 8.310 nan 0.000 0.480 213 L N 1.865 123.104 121.223 0.026 0.000 2.356 213 L HA 0.566 4.906 4.340 -0.000 0.000 0.277 213 L C -0.402 176.571 176.870 0.172 0.000 0.996 213 L CA -0.430 54.481 54.840 0.119 0.000 0.822 213 L CB 2.041 44.175 42.059 0.124 0.000 1.256 213 L HN 0.806 nan 8.230 nan 0.000 0.413 214 Q N 4.730 124.631 119.800 0.168 0.000 2.456 214 Q HA 0.484 4.824 4.340 -0.000 0.000 0.252 214 Q C -1.616 174.332 176.000 -0.087 0.000 1.042 214 Q CA -0.513 55.364 55.803 0.123 0.000 0.766 214 Q CB 1.122 29.901 28.738 0.068 0.000 1.196 214 Q HN 0.623 nan 8.270 nan 0.000 0.504 215 L N 3.276 124.389 121.223 -0.183 0.000 2.265 215 L HA 0.465 4.805 4.340 -0.000 0.000 0.288 215 L C -0.644 176.035 176.870 -0.319 0.000 1.058 215 L CA -0.844 53.688 54.840 -0.513 0.000 0.809 215 L CB 1.251 42.903 42.059 -0.678 0.000 1.179 215 L HN 0.669 nan 8.230 nan 0.000 0.429 216 c N 3.294 121.732 118.600 -0.270 0.000 2.225 216 c HA 0.490 5.060 4.570 -0.000 0.000 0.323 216 c C 1.066 175.182 174.090 0.044 0.000 1.164 216 c CA -0.980 55.308 56.329 -0.068 0.000 1.565 216 c CB 0.048 42.533 42.510 -0.042 0.000 2.124 216 c HN 0.923 nan 8.230 nan 0.000 0.461 217 G N 1.855 110.675 108.800 0.033 0.000 2.432 217 G HA2 0.449 4.409 3.960 -0.000 0.000 0.257 217 G HA3 0.449 4.409 3.960 -0.000 0.000 0.257 217 G C 0.815 175.661 174.900 -0.090 0.000 1.238 217 G CA 0.247 45.368 45.100 0.034 0.000 0.838 217 G HN 0.959 nan 8.290 nan 0.000 0.547 218 A N 1.138 123.823 122.820 -0.225 0.000 2.014 218 A HA 0.397 4.717 4.320 -0.000 0.000 0.218 218 A C 2.182 179.469 177.584 -0.496 0.000 1.163 218 A CA 1.711 53.443 52.037 -0.508 0.000 0.652 218 A CB -0.471 17.945 19.000 -0.973 0.000 0.808 218 A HN 2.298 nan 8.150 nan 0.000 0.449 219 G N -2.462 106.179 108.800 -0.265 0.000 2.175 219 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 219 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 219 G C 0.127 175.145 174.900 0.197 0.000 0.982 219 G CA 0.430 45.533 45.100 0.005 0.000 0.641 219 G HN 1.518 nan 8.290 nan 0.000 0.527 220 F N -2.153 117.843 119.950 0.076 0.000 2.686 220 F HA 0.810 5.337 4.527 -0.000 0.000 0.311 220 F C -2.980 172.826 175.800 0.009 0.000 1.128 220 F CA -2.989 55.037 58.000 0.043 0.000 0.946 220 F CB 0.249 39.270 39.000 0.034 0.000 1.336 220 F HN -0.061 nan 8.300 nan 0.000 0.457 221 P HA 0.337 nan 4.420 nan 0.000 0.268 221 P C -1.141 176.236 177.300 0.128 0.000 1.205 221 P CA 0.101 63.248 63.100 0.079 0.000 0.771 221 P CB 0.644 32.380 31.700 0.060 0.000 0.858 222 L N 3.137 124.374 121.223 0.024 0.000 2.349 222 L HA 0.384 4.723 4.340 -0.000 0.000 0.278 222 L C 0.660 177.543 176.870 0.021 0.000 0.996 222 L CA -0.983 53.878 54.840 0.035 0.000 0.825 222 L CB 1.450 43.487 42.059 -0.036 0.000 1.243 222 L HN 0.408 nan 8.230 nan 0.000 0.412 223 N N 1.486 120.208 118.700 0.036 0.000 2.285 223 N HA 0.000 4.740 4.740 -0.000 0.000 0.262 223 N C 0.712 176.222 175.510 -0.000 0.000 1.299 223 N CA -0.404 52.653 53.050 0.012 0.000 0.930 223 N CB 0.401 38.896 38.487 0.013 0.000 1.157 223 N HN 0.632 nan 8.380 nan 0.000 0.532 224 Q N -0.613 119.179 119.800 -0.013 0.000 2.045 224 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 224 Q C 1.636 177.631 176.000 -0.008 0.000 0.991 224 Q CA 2.845 58.635 55.803 -0.021 0.000 0.851 224 Q CB -0.305 28.412 28.738 -0.035 0.000 0.911 224 Q HN 0.823 nan 8.270 nan 0.000 0.418 225 S N -0.308 115.389 115.700 -0.004 0.000 2.368 225 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 225 S C 1.652 176.262 174.600 0.017 0.000 1.029 225 S CA 1.147 59.349 58.200 0.003 0.000 0.988 225 S CB -0.378 62.823 63.200 0.001 0.000 0.838 225 S HN 0.453 nan 8.310 nan 0.000 0.462 226 E N 0.832 121.047 120.200 0.024 0.000 2.058 226 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 226 E C 2.196 178.814 176.600 0.030 0.000 0.997 226 E CA 1.280 57.703 56.400 0.039 0.000 0.801 226 E CB -0.477 29.262 29.700 0.066 0.000 0.746 226 E HN 0.392 nan 8.360 nan 0.000 0.450 227 V N 1.322 121.247 119.914 0.018 0.000 2.594 227 V HA -0.192 3.928 4.120 -0.000 0.000 0.253 227 V C 1.903 178.017 176.094 0.035 0.000 1.069 227 V CA 1.325 63.630 62.300 0.008 0.000 1.082 227 V CB -0.207 31.615 31.823 -0.002 0.000 0.680 227 V HN 0.236 nan 8.190 nan 0.000 0.469 228 L N -0.100 121.151 121.223 0.046 0.000 2.156 228 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 228 L C 2.526 179.428 176.870 0.054 0.000 1.095 228 L CA 1.350 56.232 54.840 0.070 0.000 0.770 228 L CB -0.596 41.494 42.059 0.052 0.000 0.914 228 L HN 0.408 nan 8.230 nan 0.000 0.439 229 A N -1.471 121.369 122.820 0.035 0.000 2.169 229 A HA 0.059 4.379 4.320 -0.000 0.000 0.210 229 A C 1.355 178.950 177.584 0.018 0.000 1.168 229 A CA 0.075 52.128 52.037 0.027 0.000 0.813 229 A CB 0.021 19.036 19.000 0.025 0.000 0.861 229 A HN 0.236 nan 8.150 nan 0.000 0.481 230 S N 0.016 115.725 115.700 0.016 0.000 2.580 230 S HA 0.402 4.872 4.470 -0.000 0.000 0.274 230 S C -0.103 174.490 174.600 -0.011 0.000 1.329 230 S CA -0.369 57.835 58.200 0.007 0.000 1.036 230 S CB 0.702 63.905 63.200 0.004 0.000 0.919 230 S HN 0.221 nan 8.310 nan 0.000 0.515 231 V N 5.015 124.922 119.914 -0.011 0.000 2.427 231 V HA 0.340 4.460 4.120 -0.000 0.000 0.268 231 V C 1.452 177.543 176.094 -0.005 0.000 1.046 231 V CA 0.339 62.625 62.300 -0.023 0.000 0.970 231 V CB 0.764 32.573 31.823 -0.024 0.000 1.001 231 V HN 1.105 nan 8.190 nan 0.000 0.476 232 G N 2.929 111.734 108.800 0.008 0.000 2.939 232 G HA2 0.544 4.504 3.960 -0.000 0.000 0.210 232 G HA3 0.544 4.504 3.960 -0.000 0.000 0.210 232 G C 0.571 175.508 174.900 0.062 0.000 1.160 232 G CA 0.613 45.792 45.100 0.133 0.000 0.770 232 G HN 1.247 nan 8.290 nan 0.000 0.543 233 G N -1.145 107.640 108.800 -0.025 0.000 2.339 233 G HA2 0.375 4.335 3.960 -0.000 0.000 0.275 233 G HA3 0.375 4.335 3.960 -0.000 0.000 0.275 233 G C -1.310 173.557 174.900 -0.054 0.000 1.323 233 G CA -0.111 44.942 45.100 -0.078 0.000 0.927 233 G HN 0.633 nan 8.290 nan 0.000 0.486 234 S N -0.336 115.339 115.700 -0.041 0.000 2.547 234 S HA 0.712 5.181 4.470 -0.000 0.000 0.281 234 S C -0.526 174.095 174.600 0.036 0.000 1.118 234 S CA -0.437 57.763 58.200 0.001 0.000 0.947 234 S CB 1.700 64.907 63.200 0.012 0.000 1.053 234 S HN 0.869 nan 8.310 nan 0.000 0.482 235 M N 4.580 124.202 119.600 0.036 0.000 2.046 235 M HA 0.481 4.961 4.480 -0.000 0.000 0.309 235 M C -1.789 174.547 176.300 0.060 0.000 0.935 235 M CA -0.661 54.669 55.300 0.050 0.000 0.915 235 M CB 0.257 32.856 32.600 -0.001 0.000 1.474 235 M HN 0.449 nan 8.290 nan 0.000 0.415 236 I N 6.436 127.046 120.570 0.066 0.000 2.291 236 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 236 I C -0.082 176.018 176.117 -0.028 0.000 1.064 236 I CA -0.480 60.797 61.300 -0.038 0.000 1.269 236 I CB 0.415 38.332 38.000 -0.138 0.000 1.418 236 I HN 0.598 nan 8.210 nan 0.000 0.485 237 I N 5.618 126.199 120.570 0.019 0.000 2.337 237 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 237 I C 1.289 177.452 176.117 0.077 0.000 1.046 237 I CA 0.160 61.545 61.300 0.141 0.000 1.324 237 I CB 0.327 38.429 38.000 0.169 0.000 1.409 237 I HN 0.888 nan 8.210 nan 0.000 0.494 238 G N 4.384 113.271 108.800 0.145 0.000 2.157 238 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.239 238 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.239 238 G C 0.361 175.243 174.900 -0.030 0.000 0.982 238 G CA -0.094 45.072 45.100 0.111 0.000 0.650 238 G HN 1.160 nan 8.290 nan 0.000 0.527 239 G N -1.237 107.382 108.800 -0.301 0.000 2.554 239 G HA2 0.636 4.595 3.960 -0.000 0.000 0.306 239 G HA3 0.636 4.595 3.960 -0.000 0.000 0.306 239 G C -1.532 173.126 174.900 -0.403 0.000 1.320 239 G CA -0.475 44.370 45.100 -0.425 0.000 0.800 239 G HN 0.757 nan 8.290 nan 0.000 0.481 240 I N 1.099 121.553 120.570 -0.194 0.000 2.466 240 I HA 0.311 4.480 4.170 -0.000 0.000 0.289 240 I C -1.352 174.793 176.117 0.047 0.000 1.026 240 I CA -0.662 60.628 61.300 -0.015 0.000 1.078 240 I CB 2.224 40.233 38.000 0.014 0.000 1.249 240 I HN 0.357 nan 8.210 nan 0.000 0.429 241 D N 5.655 126.145 120.400 0.150 0.000 2.329 241 D HA 0.171 4.811 4.640 -0.000 0.000 0.232 241 D C 0.909 177.222 176.300 0.022 0.000 1.088 241 D CA -0.259 53.815 54.000 0.123 0.000 0.835 241 D CB 0.932 41.826 40.800 0.157 0.000 1.078 241 D HN 0.497 nan 8.370 nan 0.000 0.495 242 H N 1.810 120.987 119.070 0.179 0.000 2.521 242 H HA -0.092 4.464 4.556 -0.000 0.000 0.286 242 H C 1.829 176.984 175.328 -0.288 0.000 1.034 242 H CA 1.039 57.062 56.048 -0.040 0.000 1.278 242 H CB 0.134 29.864 29.762 -0.053 0.000 1.386 242 H HN 0.404 nan 8.280 nan 0.000 0.567 243 S N 0.401 116.059 115.700 -0.069 0.000 2.522 243 S HA 0.010 4.480 4.470 -0.000 0.000 0.227 243 S C 1.894 176.393 174.600 -0.167 0.000 0.986 243 S CA 0.132 58.263 58.200 -0.114 0.000 0.929 243 S CB -0.446 62.721 63.200 -0.056 0.000 0.769 243 S HN 0.286 nan 8.310 nan 0.000 0.529 244 L N 0.335 121.414 121.223 -0.241 0.000 2.554 244 L HA 0.283 4.622 4.340 -0.000 0.000 0.226 244 L C 0.463 177.221 176.870 -0.188 0.000 1.137 244 L CA -0.100 54.535 54.840 -0.341 0.000 0.863 244 L CB -0.436 41.159 42.059 -0.773 0.000 0.985 244 L HN 0.574 nan 8.230 nan 0.000 0.451 245 Y N -2.487 117.695 120.300 -0.196 0.000 2.655 245 Y HA 0.698 5.248 4.550 -0.000 0.000 0.336 245 Y C -0.349 175.567 175.900 0.025 0.000 1.154 245 Y CA -1.633 56.449 58.100 -0.029 0.000 1.055 245 Y CB 0.893 39.416 38.460 0.105 0.000 1.295 245 Y HN -0.115 nan 8.280 nan 0.000 0.465 246 T N -1.141 113.511 114.554 0.165 0.000 2.916 246 T HA 0.785 5.135 4.350 -0.000 0.000 0.292 246 T C 0.314 175.133 174.700 0.199 0.000 1.055 246 T CA -0.259 61.876 62.100 0.059 0.000 1.009 246 T CB 1.110 70.006 68.868 0.048 0.000 1.118 246 T HN 2.325 nan 8.240 nan 0.000 0.497 247 G N 1.523 110.400 108.800 0.128 0.000 2.642 247 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.231 247 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.231 247 G C -0.223 174.830 174.900 0.255 0.000 1.338 247 G CA -0.263 44.939 45.100 0.171 0.000 0.883 247 G HN 1.246 nan 8.290 nan 0.000 0.570 248 S N -0.743 115.092 115.700 0.225 0.000 2.690 248 S HA 0.709 5.179 4.470 -0.000 0.000 0.291 248 S C 0.336 174.977 174.600 0.068 0.000 1.138 248 S CA -0.616 57.668 58.200 0.140 0.000 1.013 248 S CB 1.416 64.603 63.200 -0.022 0.000 1.053 248 S HN 0.652 nan 8.310 nan 0.000 0.539 249 L N 1.751 122.890 121.223 -0.140 0.000 2.276 249 L HA 0.413 4.753 4.340 -0.000 0.000 0.286 249 L C -1.227 175.317 176.870 -0.544 0.000 1.061 249 L CA -0.314 54.312 54.840 -0.356 0.000 0.807 249 L CB 0.557 42.324 42.059 -0.488 0.000 1.177 249 L HN 0.626 nan 8.230 nan 0.000 0.429 250 W N 2.582 123.508 121.300 -0.623 0.000 2.529 250 W HA 0.472 5.132 4.660 -0.000 0.000 0.321 250 W C -0.678 175.267 176.519 -0.957 0.000 1.047 250 W CA -0.316 56.507 57.345 -0.871 0.000 1.216 250 W CB 1.007 29.599 29.460 -1.448 0.000 1.357 250 W HN 0.201 nan 8.180 nan 0.000 0.489 251 Y N 1.426 121.550 120.300 -0.293 0.000 2.360 251 Y HA 0.548 5.098 4.550 -0.000 0.000 0.337 251 Y C 0.594 176.651 175.900 0.261 0.000 1.039 251 Y CA -0.858 57.224 58.100 -0.030 0.000 1.109 251 Y CB 2.015 40.444 38.460 -0.052 0.000 1.201 251 Y HN 0.190 nan 8.280 nan 0.000 0.458 252 T N 4.227 119.102 114.554 0.535 0.000 2.856 252 T HA 0.516 4.866 4.350 -0.000 0.000 0.283 252 T C -2.869 172.016 174.700 0.308 0.000 1.008 252 T CA -2.656 59.735 62.100 0.484 0.000 0.997 252 T CB 1.198 70.311 68.868 0.408 0.000 0.992 252 T HN 0.254 nan 8.240 nan 0.000 0.454 253 P HA 0.277 nan 4.420 nan 0.000 0.271 253 P C -0.596 176.815 177.300 0.184 0.000 1.216 253 P CA -0.149 63.058 63.100 0.179 0.000 0.776 253 P CB 0.347 32.134 31.700 0.144 0.000 0.881 254 I N 3.885 124.565 120.570 0.182 0.000 2.347 254 I HA 0.145 4.314 4.170 -0.000 0.000 0.294 254 I C 1.950 178.169 176.117 0.169 0.000 1.090 254 I CA -0.019 61.412 61.300 0.218 0.000 1.314 254 I CB 0.454 38.611 38.000 0.262 0.000 1.423 254 I HN 0.459 nan 8.210 nan 0.000 0.503 255 R N 5.865 126.476 120.500 0.185 0.000 2.083 255 R HA -0.062 4.278 4.340 -0.000 0.000 0.237 255 R C 0.891 177.261 176.300 0.116 0.000 1.137 255 R CA 1.478 57.668 56.100 0.151 0.000 0.951 255 R CB 0.261 30.668 30.300 0.179 0.000 0.851 255 R HN 0.595 nan 8.270 nan 0.000 0.434 256 R N -0.072 120.533 120.500 0.175 0.000 2.698 256 R HA 0.131 4.471 4.340 -0.000 0.000 0.275 256 R C -1.455 174.937 176.300 0.154 0.000 1.001 256 R CA -0.504 55.649 56.100 0.088 0.000 0.896 256 R CB 1.715 31.996 30.300 -0.032 0.000 1.218 256 R HN 0.095 nan 8.270 nan 0.000 0.462 257 E N 4.738 124.871 120.200 -0.112 0.000 1.964 257 E HA 0.086 4.436 4.350 -0.000 0.000 0.264 257 E C -0.287 176.215 176.600 -0.164 0.000 1.120 257 E CA -0.114 55.974 56.400 -0.519 0.000 1.061 257 E CB 0.273 29.408 29.700 -0.941 0.000 1.190 257 E HN 0.503 nan 8.360 nan 0.000 0.459 258 W N 1.229 122.461 121.300 -0.114 0.000 4.559 258 W HA 0.182 4.842 4.660 -0.000 0.000 0.172 258 W C -0.269 176.240 176.519 -0.017 0.000 3.305 258 W CA -0.196 57.126 57.345 -0.040 0.000 1.529 258 W CB -0.449 28.968 29.460 -0.072 0.000 1.951 258 W HN 0.005 nan 8.180 nan 0.000 0.514 259 Y N 0.456 120.534 120.300 -0.370 0.000 2.418 259 Y HA 0.357 4.907 4.550 -0.000 0.000 0.327 259 Y C -0.203 175.607 175.900 -0.150 0.000 1.309 259 Y CA -0.632 57.252 58.100 -0.361 0.000 1.423 259 Y CB 0.147 38.259 38.460 -0.581 0.000 1.423 259 Y HN -0.184 nan 8.280 nan 0.000 0.532 260 Y N 0.878 121.369 120.300 0.318 0.000 2.632 260 Y HA 0.119 4.668 4.550 -0.000 0.000 0.336 260 Y C 0.366 176.413 175.900 0.246 0.000 1.237 260 Y CA -0.392 57.914 58.100 0.344 0.000 1.595 260 Y CB -0.293 38.406 38.460 0.398 0.000 1.508 260 Y HN 0.402 nan 8.280 nan 0.000 0.480 261 E N 2.859 123.257 120.200 0.330 0.000 2.313 261 E HA 0.456 4.806 4.350 -0.000 0.000 0.276 261 E C -0.708 176.048 176.600 0.261 0.000 1.031 261 E CA -0.531 56.037 56.400 0.280 0.000 0.857 261 E CB 0.824 30.775 29.700 0.418 0.000 1.040 261 E HN 0.422 nan 8.360 nan 0.000 0.408 262 V N 1.529 121.562 119.914 0.199 0.000 3.156 262 V HA 0.644 4.764 4.120 -0.000 0.000 0.311 262 V C -0.533 175.634 176.094 0.122 0.000 1.208 262 V CA -1.018 61.379 62.300 0.161 0.000 1.063 262 V CB 1.667 33.574 31.823 0.140 0.000 1.098 262 V HN 0.625 nan 8.190 nan 0.000 0.452 263 I N 1.591 122.213 120.570 0.086 0.000 2.447 263 I HA 0.485 4.655 4.170 -0.000 0.000 0.287 263 I C -0.779 175.347 176.117 0.015 0.000 1.023 263 I CA -0.408 60.936 61.300 0.074 0.000 1.083 263 I CB 1.872 39.925 38.000 0.089 0.000 1.245 263 I HN 0.496 nan 8.210 nan 0.000 0.434 264 I N 6.626 127.212 120.570 0.027 0.000 2.342 264 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 264 I C 1.135 177.296 176.117 0.075 0.000 1.010 264 I CA -0.263 61.023 61.300 -0.022 0.000 1.308 264 I CB 1.625 39.594 38.000 -0.051 0.000 1.400 264 I HN 0.497 nan 8.210 nan 0.000 0.488 265 V N 2.739 122.669 119.914 0.026 0.000 3.645 265 V HA 0.395 4.514 4.120 -0.000 0.000 0.275 265 V C 0.509 176.641 176.094 0.063 0.000 1.356 265 V CA 0.033 62.374 62.300 0.069 0.000 1.051 265 V CB -0.067 31.764 31.823 0.013 0.000 0.828 265 V HN 0.874 nan 8.190 nan 0.000 0.441 266 R N -0.292 120.184 120.500 -0.040 0.000 2.634 266 R HA 0.687 5.027 4.340 -0.000 0.000 0.263 266 R C -2.475 173.662 176.300 -0.273 0.000 1.060 266 R CA -0.365 55.633 56.100 -0.170 0.000 0.898 266 R CB 2.672 32.637 30.300 -0.558 0.000 1.253 266 R HN 0.053 nan 8.270 nan 0.000 0.461 267 V N 2.783 122.490 119.914 -0.344 0.000 2.638 267 V HA 0.483 4.602 4.120 -0.000 0.000 0.306 267 V C -0.818 175.192 176.094 -0.141 0.000 1.052 267 V CA -0.738 61.364 62.300 -0.329 0.000 0.885 267 V CB 2.017 33.459 31.823 -0.636 0.000 0.999 267 V HN 0.797 nan 8.190 nan 0.000 0.424 268 E N 4.383 124.548 120.200 -0.058 0.000 2.288 268 E HA 0.625 4.975 4.350 -0.000 0.000 0.268 268 E C -1.534 175.062 176.600 -0.006 0.000 0.885 268 E CA -0.897 55.493 56.400 -0.016 0.000 0.767 268 E CB 2.854 32.578 29.700 0.041 0.000 1.220 268 E HN 0.353 nan 8.360 nan 0.000 0.427 269 I N 2.973 123.548 120.570 0.009 0.000 2.411 269 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 269 I C -0.305 175.843 176.117 0.053 0.000 1.012 269 I CA -0.765 60.555 61.300 0.034 0.000 1.119 269 I CB 0.805 38.818 38.000 0.022 0.000 1.261 269 I HN 0.569 nan 8.210 nan 0.000 0.448 270 N N 5.232 123.980 118.700 0.080 0.000 2.714 270 N HA -0.215 4.525 4.740 -0.000 0.000 0.252 270 N C 1.267 176.808 175.510 0.051 0.000 1.014 270 N CA 1.320 54.415 53.050 0.075 0.000 0.735 270 N CB -0.834 37.701 38.487 0.080 0.000 0.924 270 N HN 1.124 nan 8.380 nan 0.000 0.540 271 G N -0.915 107.912 108.800 0.045 0.000 2.245 271 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.264 271 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.264 271 G C -0.034 174.874 174.900 0.014 0.000 0.985 271 G CA 0.780 45.901 45.100 0.035 0.000 0.625 271 G HN 0.696 nan 8.290 nan 0.000 0.536 272 Q N 1.021 120.828 119.800 0.011 0.000 2.294 272 Q HA 0.423 4.763 4.340 -0.000 0.000 0.257 272 Q C -0.379 175.611 176.000 -0.016 0.000 0.955 272 Q CA -0.597 55.204 55.803 -0.003 0.000 0.936 272 Q CB 0.544 29.283 28.738 0.001 0.000 1.188 272 Q HN 0.246 nan 8.270 nan 0.000 0.420 273 D N 3.671 124.051 120.400 -0.032 0.000 2.450 273 D HA -0.100 4.540 4.640 -0.000 0.000 0.247 273 D C 0.657 176.950 176.300 -0.012 0.000 1.162 273 D CA 0.003 53.976 54.000 -0.044 0.000 0.879 273 D CB 0.875 41.638 40.800 -0.063 0.000 1.163 273 D HN 0.624 nan 8.370 nan 0.000 0.472 274 L N 4.451 125.680 121.223 0.010 0.000 2.362 274 L HA -0.011 4.328 4.340 -0.000 0.000 0.219 274 L C 1.374 178.283 176.870 0.065 0.000 1.134 274 L CA 1.125 55.993 54.840 0.047 0.000 0.807 274 L CB -0.816 41.292 42.059 0.082 0.000 0.927 274 L HN 0.806 nan 8.230 nan 0.000 0.447 275 K N -0.071 120.366 120.400 0.061 0.000 3.148 275 K HA -0.240 4.080 4.320 -0.000 0.000 0.267 275 K C -0.494 176.104 176.600 -0.003 0.000 0.996 275 K CA 0.606 56.906 56.287 0.021 0.000 0.737 275 K CB -1.064 31.430 32.500 -0.009 0.000 1.308 275 K HN 0.441 nan 8.250 nan 0.000 0.470 276 M N 0.483 120.080 119.600 -0.005 0.000 2.654 276 M HA 0.195 4.675 4.480 -0.000 0.000 0.310 276 M C 0.172 176.292 176.300 -0.300 0.000 1.211 276 M CA -0.912 54.289 55.300 -0.166 0.000 0.947 276 M CB 0.962 33.422 32.600 -0.234 0.000 1.647 276 M HN 0.101 nan 8.290 nan 0.000 0.481 277 D N 1.239 121.471 120.400 -0.280 0.000 2.434 277 D HA -0.009 4.631 4.640 -0.000 0.000 0.252 277 D C 1.102 177.144 176.300 -0.431 0.000 1.185 277 D CA -0.129 53.722 54.000 -0.250 0.000 0.886 277 D CB 1.002 41.696 40.800 -0.175 0.000 1.148 277 D HN 0.856 nan 8.370 nan 0.000 0.483 278 c N 3.667 122.074 118.600 -0.322 0.000 2.409 278 c HA -0.064 4.506 4.570 -0.000 0.000 0.288 278 c C 2.225 176.196 174.090 -0.198 0.000 1.395 278 c CA 0.191 56.337 56.329 -0.306 0.000 1.792 278 c CB -0.843 41.675 42.510 0.014 0.000 1.847 278 c HN 0.714 nan 8.230 nan 0.000 0.534 279 K N 0.908 121.221 120.400 -0.143 0.000 2.148 279 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 279 K C 2.095 178.670 176.600 -0.042 0.000 1.050 279 K CA 1.343 57.617 56.287 -0.022 0.000 0.942 279 K CB -0.161 32.349 32.500 0.016 0.000 0.724 279 K HN 0.466 nan 8.250 nan 0.000 0.446 280 E N 0.103 120.184 120.200 -0.199 0.000 2.160 280 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 280 E C 1.787 178.390 176.600 0.004 0.000 0.991 280 E CA 1.325 57.636 56.400 -0.148 0.000 0.810 280 E CB -0.331 29.219 29.700 -0.250 0.000 0.742 280 E HN 0.573 nan 8.360 nan 0.000 0.466 281 Y N 0.646 120.972 120.300 0.042 0.000 2.421 281 Y HA -0.049 4.500 4.550 -0.000 0.000 0.292 281 Y C 1.460 177.385 175.900 0.041 0.000 1.136 281 Y CA 0.344 58.463 58.100 0.031 0.000 1.255 281 Y CB 0.160 38.623 38.460 0.005 0.000 0.991 281 Y HN 0.018 nan 8.280 nan 0.000 0.552 282 N N -1.014 117.807 118.700 0.202 0.000 2.282 282 N HA -0.014 4.726 4.740 -0.000 0.000 0.240 282 N C -1.119 174.478 175.510 0.146 0.000 1.182 282 N CA -0.066 53.083 53.050 0.165 0.000 0.874 282 N CB 0.262 38.859 38.487 0.182 0.000 1.126 282 N HN 0.196 nan 8.380 nan 0.000 0.516 283 Y N 3.006 123.268 120.300 -0.063 0.000 2.425 283 Y HA 0.150 4.700 4.550 -0.000 0.000 0.347 283 Y C 0.593 176.374 175.900 -0.198 0.000 0.976 283 Y CA -1.126 56.811 58.100 -0.271 0.000 1.190 283 Y CB 0.469 38.736 38.460 -0.321 0.000 1.136 283 Y HN 0.002 nan 8.280 nan 0.000 0.517 284 D N 3.771 123.764 120.400 -0.678 0.000 2.363 284 D HA 0.113 4.753 4.640 -0.000 0.000 0.214 284 D C -0.614 175.736 176.300 0.084 0.000 1.093 284 D CA 0.029 53.766 54.000 -0.438 0.000 0.837 284 D CB 0.026 40.596 40.800 -0.385 0.000 0.948 284 D HN 0.612 nan 8.370 nan 0.000 0.507 285 K N -2.391 118.022 120.400 0.022 0.000 2.736 285 K HA 0.514 4.834 4.320 -0.000 0.000 0.290 285 K C -1.690 174.917 176.600 0.012 0.000 1.033 285 K CA -0.830 55.521 56.287 0.106 0.000 0.852 285 K CB 0.784 33.370 32.500 0.143 0.000 1.494 285 K HN -0.178 nan 8.250 nan 0.000 0.378 286 S N 1.258 116.985 115.700 0.045 0.000 2.561 286 S HA 0.663 5.132 4.470 -0.000 0.000 0.303 286 S C -0.490 174.118 174.600 0.012 0.000 1.110 286 S CA -0.852 57.357 58.200 0.015 0.000 1.034 286 S CB 0.517 63.746 63.200 0.049 0.000 1.010 286 S HN 0.571 nan 8.310 nan 0.000 0.482 287 I N -0.712 119.839 120.570 -0.032 0.000 2.934 287 I HA 0.776 4.946 4.170 -0.000 0.000 0.306 287 I C -1.184 174.988 176.117 0.092 0.000 1.110 287 I CA -1.332 59.978 61.300 0.017 0.000 1.019 287 I CB 1.831 39.744 38.000 -0.144 0.000 1.227 287 I HN 0.232 nan 8.210 nan 0.000 0.434 288 V N 2.787 122.826 119.914 0.208 0.000 2.364 288 V HA 0.367 4.487 4.120 -0.000 0.000 0.272 288 V C -0.811 175.437 176.094 0.256 0.000 1.036 288 V CA 0.102 62.546 62.300 0.239 0.000 0.880 288 V CB 0.843 32.829 31.823 0.272 0.000 0.991 288 V HN 0.734 nan 8.190 nan 0.000 0.460 289 D N 3.057 123.558 120.400 0.169 0.000 2.402 289 D HA 0.208 4.848 4.640 -0.000 0.000 0.252 289 D C 1.059 177.415 176.300 0.094 0.000 1.294 289 D CA -0.125 53.952 54.000 0.128 0.000 0.948 289 D CB 1.924 42.767 40.800 0.073 0.000 1.202 289 D HN 0.481 nan 8.370 nan 0.000 0.561 290 S N 1.296 117.041 115.700 0.075 0.000 2.507 290 S HA 0.003 4.473 4.470 -0.000 0.000 0.235 290 S C 1.769 176.388 174.600 0.031 0.000 0.988 290 S CA 0.625 58.856 58.200 0.052 0.000 0.944 290 S CB 0.079 63.283 63.200 0.006 0.000 0.762 290 S HN 0.393 nan 8.310 nan 0.000 0.526 291 G N 0.357 109.156 108.800 -0.001 0.000 2.985 291 G HA2 0.316 4.276 3.960 -0.000 0.000 0.209 291 G HA3 0.316 4.276 3.960 -0.000 0.000 0.209 291 G C 0.030 174.911 174.900 -0.033 0.000 1.165 291 G CA 0.017 45.086 45.100 -0.053 0.000 0.776 291 G HN 0.482 nan 8.290 nan 0.000 0.541 292 T N -0.251 114.309 114.554 0.010 0.000 2.848 292 T HA 0.361 4.711 4.350 -0.000 0.000 0.285 292 T C 1.195 175.917 174.700 0.037 0.000 0.995 292 T CA -0.420 61.688 62.100 0.014 0.000 0.970 292 T CB 2.069 70.941 68.868 0.007 0.000 0.976 292 T HN -0.047 nan 8.240 nan 0.000 0.441 293 T N 3.084 117.659 114.554 0.035 0.000 2.614 293 T HA -0.051 4.299 4.350 -0.000 0.000 0.263 293 T C 1.126 175.851 174.700 0.042 0.000 1.055 293 T CA 1.149 63.278 62.100 0.048 0.000 1.162 293 T CB -0.174 68.716 68.868 0.036 0.000 0.863 293 T HN 0.457 nan 8.240 nan 0.000 0.414 294 N N 1.260 119.969 118.700 0.014 0.000 2.381 294 N HA 0.323 5.062 4.740 -0.000 0.000 0.254 294 N C -0.641 174.867 175.510 -0.003 0.000 1.264 294 N CA -0.655 52.391 53.050 -0.007 0.000 0.942 294 N CB 0.123 38.583 38.487 -0.045 0.000 1.190 294 N HN 0.104 nan 8.380 nan 0.000 0.495 295 L N 1.083 122.295 121.223 -0.018 0.000 2.315 295 L HA 0.262 4.602 4.340 -0.000 0.000 0.283 295 L C -0.162 176.695 176.870 -0.022 0.000 1.089 295 L CA 0.126 54.961 54.840 -0.009 0.000 0.833 295 L CB -0.174 41.875 42.059 -0.017 0.000 1.170 295 L HN 0.345 nan 8.230 nan 0.000 0.442 296 R N 5.949 126.439 120.500 -0.018 0.000 2.393 296 R HA 0.692 5.032 4.340 -0.000 0.000 0.310 296 R C -1.216 175.085 176.300 0.001 0.000 0.968 296 R CA -0.705 55.376 56.100 -0.031 0.000 0.867 296 R CB 1.374 31.639 30.300 -0.059 0.000 1.124 296 R HN 0.617 nan 8.270 nan 0.000 0.450 297 L N 3.733 124.983 121.223 0.045 0.000 2.354 297 L HA 0.512 4.852 4.340 -0.000 0.000 0.269 297 L C -2.340 174.588 176.870 0.096 0.000 1.005 297 L CA -2.676 52.225 54.840 0.103 0.000 0.819 297 L CB 2.333 44.514 42.059 0.203 0.000 1.311 297 L HN 0.259 nan 8.230 nan 0.000 0.423 298 P HA -0.046 nan 4.420 nan 0.000 0.265 298 P C 0.315 177.703 177.300 0.146 0.000 1.187 298 P CA 0.158 63.310 63.100 0.087 0.000 0.766 298 P CB 0.664 32.441 31.700 0.128 0.000 0.820 299 K N 4.410 124.879 120.400 0.114 0.000 2.049 299 K HA -0.314 4.006 4.320 -0.000 0.000 0.219 299 K C 1.760 178.476 176.600 0.193 0.000 1.056 299 K CA 2.263 58.637 56.287 0.146 0.000 0.946 299 K CB -0.221 32.339 32.500 0.100 0.000 0.723 299 K HN 0.262 nan 8.250 nan 0.000 0.453 300 K N 0.115 120.600 120.400 0.142 0.000 2.097 300 K HA -0.116 4.203 4.320 -0.000 0.000 0.206 300 K C 1.890 178.559 176.600 0.115 0.000 1.049 300 K CA 1.512 57.861 56.287 0.103 0.000 0.933 300 K CB 0.088 32.618 32.500 0.050 0.000 0.717 300 K HN 0.099 nan 8.250 nan 0.000 0.442 301 V N 0.988 120.995 119.914 0.156 0.000 2.379 301 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 301 V C 2.004 178.196 176.094 0.164 0.000 1.044 301 V CA 1.614 64.023 62.300 0.181 0.000 1.036 301 V CB -0.624 31.347 31.823 0.247 0.000 0.664 301 V HN 0.319 nan 8.190 nan 0.000 0.453 302 F N 1.618 121.607 119.950 0.066 0.000 2.095 302 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 302 F C 2.400 178.237 175.800 0.061 0.000 1.104 302 F CA 2.198 60.236 58.000 0.065 0.000 1.232 302 F CB -0.290 38.748 39.000 0.063 0.000 0.987 302 F HN 0.220 nan 8.300 nan 0.000 0.475 303 E N 0.253 120.488 120.200 0.058 0.000 2.085 303 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 303 E C 2.369 178.891 176.600 -0.129 0.000 0.994 303 E CA 1.163 57.530 56.400 -0.055 0.000 0.801 303 E CB -0.513 29.227 29.700 0.065 0.000 0.743 303 E HN 0.521 nan 8.360 nan 0.000 0.453 304 A N 1.482 124.267 122.820 -0.059 0.000 1.898 304 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 304 A C 2.399 179.926 177.584 -0.095 0.000 1.181 304 A CA 1.545 53.549 52.037 -0.056 0.000 0.620 304 A CB -0.584 18.418 19.000 0.005 0.000 0.819 304 A HN 0.284 nan 8.150 nan 0.000 0.442 305 A N -0.500 122.257 122.820 -0.106 0.000 1.902 305 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 305 A C 2.210 179.683 177.584 -0.185 0.000 1.181 305 A CA 1.788 53.756 52.037 -0.115 0.000 0.623 305 A CB -0.930 18.018 19.000 -0.086 0.000 0.818 305 A HN 0.389 nan 8.150 nan 0.000 0.443 306 V N 0.282 119.989 119.914 -0.344 0.000 2.407 306 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 306 V C 2.415 178.247 176.094 -0.436 0.000 1.055 306 V CA 2.318 64.358 62.300 -0.434 0.000 1.049 306 V CB -0.721 30.734 31.823 -0.613 0.000 0.662 306 V HN 0.553 nan 8.190 nan 0.000 0.455 307 K N 0.043 120.256 120.400 -0.313 0.000 2.032 307 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 307 K C 2.512 178.993 176.600 -0.200 0.000 1.048 307 K CA 1.765 57.901 56.287 -0.251 0.000 0.927 307 K CB -0.421 31.982 32.500 -0.162 0.000 0.712 307 K HN 0.401 nan 8.250 nan 0.000 0.441 308 S N 0.994 116.607 115.700 -0.144 0.000 2.368 308 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 308 S C 1.951 176.515 174.600 -0.061 0.000 1.029 308 S CA 0.819 58.968 58.200 -0.083 0.000 0.988 308 S CB -0.179 62.991 63.200 -0.050 0.000 0.838 308 S HN 0.192 nan 8.310 nan 0.000 0.462 309 I N 1.090 121.618 120.570 -0.071 0.000 2.315 309 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 309 I C 2.484 178.607 176.117 0.010 0.000 1.117 309 I CA 1.155 62.485 61.300 0.051 0.000 1.404 309 I CB -0.296 37.799 38.000 0.158 0.000 1.071 309 I HN 0.278 nan 8.210 nan 0.000 0.419 310 K N 1.080 121.304 120.400 -0.295 0.000 2.057 310 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 310 K C 2.319 178.867 176.600 -0.086 0.000 1.049 310 K CA 1.484 57.591 56.287 -0.299 0.000 0.931 310 K CB -0.273 31.881 32.500 -0.576 0.000 0.714 310 K HN 0.288 nan 8.250 nan 0.000 0.440 311 A N 1.651 124.413 122.820 -0.097 0.000 1.902 311 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 311 A C 2.394 179.969 177.584 -0.015 0.000 1.181 311 A CA 1.877 53.882 52.037 -0.053 0.000 0.623 311 A CB -0.710 18.257 19.000 -0.055 0.000 0.818 311 A HN 0.335 nan 8.150 nan 0.000 0.443 312 A N 0.048 122.875 122.820 0.011 0.000 1.969 312 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 312 A C 2.185 179.781 177.584 0.021 0.000 1.169 312 A CA 2.008 54.067 52.037 0.036 0.000 0.635 312 A CB -0.654 18.396 19.000 0.084 0.000 0.810 312 A HN 1.047 nan 8.150 nan 0.000 0.445 313 S N -0.154 115.563 115.700 0.029 0.000 2.582 313 S HA 0.085 4.554 4.470 -0.000 0.000 0.234 313 S C 1.393 175.983 174.600 -0.018 0.000 0.961 313 S CA 0.628 58.794 58.200 -0.057 0.000 0.953 313 S CB -0.444 62.674 63.200 -0.137 0.000 0.800 313 S HN 0.767 nan 8.310 nan 0.000 0.471 314 S N 2.125 117.818 115.700 -0.011 0.000 2.462 314 S HA -0.203 4.267 4.470 -0.000 0.000 0.243 314 S C 1.921 176.483 174.600 -0.062 0.000 1.003 314 S CA 1.555 59.739 58.200 -0.027 0.000 0.970 314 S CB -1.669 61.513 63.200 -0.031 0.000 0.762 314 S HN 0.805 nan 8.310 nan 0.000 0.510 315 T N -0.858 113.652 114.554 -0.072 0.000 2.977 315 T HA 0.050 4.400 4.350 -0.000 0.000 0.271 315 T C 0.357 174.988 174.700 -0.114 0.000 1.105 315 T CA 0.657 62.710 62.100 -0.079 0.000 1.116 315 T CB -0.441 68.387 68.868 -0.067 0.000 0.878 315 T HN 0.647 nan 8.240 nan 0.000 0.509 316 E N 0.637 120.731 120.200 -0.177 0.000 2.246 316 E HA 0.414 4.764 4.350 -0.000 0.000 0.266 316 E C -1.001 175.243 176.600 -0.593 0.000 0.880 316 E CA -1.054 55.138 56.400 -0.347 0.000 0.762 316 E CB 1.485 30.994 29.700 -0.318 0.000 1.180 316 E HN 0.006 nan 8.360 nan 0.000 0.416 317 K N 2.499 122.577 120.400 -0.536 0.000 2.172 317 K HA 0.473 4.793 4.320 -0.000 0.000 0.276 317 K C -0.735 175.494 176.600 -0.618 0.000 1.013 317 K CA -0.272 55.773 56.287 -0.404 0.000 0.913 317 K CB 0.659 33.068 32.500 -0.152 0.000 1.055 317 K HN 0.372 nan 8.250 nan 0.000 0.461 318 F N 3.021 123.067 119.950 0.160 0.000 2.546 318 F HA 0.356 4.883 4.527 -0.000 0.000 0.320 318 F C -1.483 174.417 175.800 0.167 0.000 1.076 318 F CA -2.042 55.972 58.000 0.025 0.000 0.928 318 F CB 1.462 40.309 39.000 -0.254 0.000 1.189 318 F HN 0.393 nan 8.300 nan 0.000 0.465 319 P HA 0.039 nan 4.420 nan 0.000 0.272 319 P C -0.164 177.340 177.300 0.340 0.000 1.230 319 P CA -0.134 63.108 63.100 0.237 0.000 0.788 319 P CB 1.166 32.952 31.700 0.143 0.000 0.949 320 D N 1.817 122.399 120.400 0.304 0.000 2.158 320 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 320 D C 2.147 178.621 176.300 0.290 0.000 0.995 320 D CA 1.950 56.152 54.000 0.338 0.000 0.846 320 D CB -0.875 40.060 40.800 0.226 0.000 0.941 320 D HN 0.664 nan 8.370 nan 0.000 0.456 321 G N 0.375 109.301 108.800 0.211 0.000 2.469 321 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 321 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 321 G C 1.450 176.449 174.900 0.166 0.000 1.136 321 G CA 0.491 45.692 45.100 0.168 0.000 0.759 321 G HN 0.244 nan 8.290 nan 0.000 0.562 322 F N 0.557 120.501 119.950 -0.010 0.000 2.075 322 F HA -0.048 4.479 4.527 -0.000 0.000 0.297 322 F C 2.304 178.007 175.800 -0.161 0.000 1.113 322 F CA 1.313 59.204 58.000 -0.182 0.000 1.218 322 F CB -0.507 38.228 39.000 -0.441 0.000 0.984 322 F HN 0.241 nan 8.300 nan 0.000 0.472 323 W N 0.492 121.745 121.300 -0.078 0.000 2.468 323 W HA -0.046 4.614 4.660 -0.000 0.000 0.262 323 W C 1.758 178.361 176.519 0.140 0.000 1.241 323 W CA 0.403 57.626 57.345 -0.204 0.000 1.232 323 W CB -0.510 28.899 29.460 -0.084 0.000 1.124 323 W HN 0.015 nan 8.180 nan 0.000 0.597 324 L N 0.384 121.786 121.223 0.299 0.000 2.591 324 L HA 0.273 4.613 4.340 -0.000 0.000 0.228 324 L C 1.910 178.893 176.870 0.188 0.000 1.133 324 L CA 0.566 55.569 54.840 0.271 0.000 0.880 324 L CB -0.929 41.247 42.059 0.194 0.000 1.033 324 L HN 0.226 nan 8.230 nan 0.000 0.450 325 G N 0.451 109.344 108.800 0.154 0.000 2.168 325 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 325 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 325 G C 0.753 175.687 174.900 0.056 0.000 0.997 325 G CA 0.827 45.976 45.100 0.081 0.000 0.708 325 G HN 0.525 nan 8.290 nan 0.000 0.520 326 E N -0.466 119.775 120.200 0.069 0.000 2.127 326 E HA 0.063 4.412 4.350 -0.000 0.000 0.191 326 E C 1.464 178.107 176.600 0.072 0.000 0.964 326 E CA 0.919 57.360 56.400 0.067 0.000 0.832 326 E CB 0.048 29.793 29.700 0.074 0.000 0.790 326 E HN 0.852 nan 8.360 nan 0.000 0.465 327 Q N 1.363 121.220 119.800 0.094 0.000 2.301 327 Q HA 0.459 4.799 4.340 -0.000 0.000 0.267 327 Q C -0.467 175.623 176.000 0.149 0.000 1.035 327 Q CA -1.095 54.768 55.803 0.100 0.000 0.856 327 Q CB 1.506 30.299 28.738 0.091 0.000 1.337 327 Q HN -0.033 nan 8.270 nan 0.000 0.450 328 L N -0.211 121.070 121.223 0.097 0.000 2.439 328 L HA 0.745 5.085 4.340 -0.000 0.000 0.259 328 L C -0.585 176.279 176.870 -0.009 0.000 1.129 328 L CA -0.723 54.173 54.840 0.094 0.000 0.803 328 L CB 0.751 42.831 42.059 0.035 0.000 1.161 328 L HN 0.492 nan 8.230 nan 0.000 0.462 329 V N -0.271 119.568 119.914 -0.125 0.000 2.735 329 V HA 0.627 4.747 4.120 -0.000 0.000 0.310 329 V C -0.456 175.348 176.094 -0.483 0.000 1.061 329 V CA -0.321 61.712 62.300 -0.446 0.000 0.913 329 V CB 1.759 33.040 31.823 -0.904 0.000 1.005 329 V HN 1.085 nan 8.190 nan 0.000 0.428 330 c N 3.233 121.483 118.600 -0.583 0.000 2.707 330 c HA 0.745 5.314 4.570 -0.000 0.000 0.313 330 c C -0.943 172.827 174.090 -0.533 0.000 1.209 330 c CA -0.871 55.226 56.329 -0.387 0.000 1.635 330 c CB 1.860 44.259 42.510 -0.185 0.000 2.206 330 c HN 0.878 nan 8.230 nan 0.000 0.485 331 W N 0.822 122.134 121.300 0.020 0.000 3.033 331 W HA 0.417 5.077 4.660 -0.000 0.000 0.336 331 W C -0.228 176.295 176.519 0.007 0.000 1.173 331 W CA -0.453 56.900 57.345 0.014 0.000 1.185 331 W CB 1.180 30.644 29.460 0.007 0.000 1.425 331 W HN 0.727 nan 8.180 nan 0.000 0.536 332 Q N 1.591 121.533 119.800 0.237 0.000 2.333 332 Q HA 0.266 4.605 4.340 -0.000 0.000 0.299 332 Q C 0.461 176.541 176.000 0.133 0.000 1.067 332 Q CA 0.206 56.089 55.803 0.134 0.000 0.943 332 Q CB 0.863 29.660 28.738 0.099 0.000 1.233 332 Q HN 0.471 nan 8.270 nan 0.000 0.401 333 A N 3.189 126.062 122.820 0.088 0.000 2.592 333 A HA 0.230 4.550 4.320 -0.000 0.000 0.250 333 A C 1.261 178.892 177.584 0.079 0.000 1.017 333 A CA 0.909 52.991 52.037 0.075 0.000 0.794 333 A CB -1.100 17.924 19.000 0.040 0.000 0.917 333 A HN 1.442 nan 8.150 nan 0.000 0.515 334 G N 1.874 110.733 108.800 0.099 0.000 2.184 334 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.264 334 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.264 334 G C 0.865 175.809 174.900 0.073 0.000 0.975 334 G CA 1.352 46.510 45.100 0.096 0.000 0.642 334 G HN 2.202 nan 8.290 nan 0.000 0.536 335 T N -1.474 113.111 114.554 0.052 0.000 3.145 335 T HA 0.409 4.759 4.350 -0.000 0.000 0.255 335 T C 0.895 175.453 174.700 -0.237 0.000 1.039 335 T CA 0.854 62.941 62.100 -0.022 0.000 0.928 335 T CB 0.220 69.109 68.868 0.034 0.000 1.029 335 T HN 0.377 nan 8.240 nan 0.000 0.554 336 T N 6.027 120.375 114.554 -0.343 0.000 2.800 336 T HA 0.119 4.469 4.350 -0.000 0.000 0.283 336 T C -1.960 172.087 174.700 -1.089 0.000 0.999 336 T CA -0.454 61.038 62.100 -1.013 0.000 1.176 336 T CB 0.606 68.757 68.868 -1.195 0.000 0.973 336 T HN 0.279 nan 8.240 nan 0.000 0.519 337 P HA 0.098 nan 4.420 nan 0.000 0.220 337 P C 0.315 177.442 177.300 -0.288 0.000 1.806 337 P CA -0.380 62.383 63.100 -0.561 0.000 0.976 337 P CB -0.312 31.117 31.700 -0.451 0.000 1.952 338 W N 2.311 123.539 121.300 -0.119 0.000 2.305 338 W HA -0.295 4.365 4.660 -0.000 0.000 0.308 338 W C 2.147 178.729 176.519 0.104 0.000 1.226 338 W CA 1.665 59.004 57.345 -0.010 0.000 1.253 338 W CB -1.578 27.856 29.460 -0.043 0.000 1.146 338 W HN 0.305 nan 8.180 nan 0.000 0.507 339 N N 1.525 120.383 118.700 0.263 0.000 2.364 339 N HA -0.195 4.544 4.740 -0.000 0.000 0.183 339 N C 1.440 177.014 175.510 0.107 0.000 1.022 339 N CA 1.974 55.120 53.050 0.159 0.000 0.883 339 N CB -1.043 37.474 38.487 0.050 0.000 0.965 339 N HN 0.429 nan 8.380 nan 0.000 0.438 340 I N -4.023 116.581 120.570 0.055 0.000 3.059 340 I HA 0.207 4.377 4.170 -0.000 0.000 0.270 340 I C -0.359 175.717 176.117 -0.067 0.000 1.238 340 I CA -0.120 61.144 61.300 -0.061 0.000 1.478 340 I CB -0.272 37.615 38.000 -0.189 0.000 1.097 340 I HN -0.158 nan 8.210 nan 0.000 0.455 341 F N 4.045 124.097 119.950 0.169 0.000 2.384 341 F HA 0.495 5.021 4.527 -0.000 0.000 0.338 341 F C -1.924 174.039 175.800 0.272 0.000 1.103 341 F CA -2.543 55.620 58.000 0.272 0.000 1.157 341 F CB 0.408 39.584 39.000 0.294 0.000 1.167 341 F HN -0.112 nan 8.300 nan 0.000 0.529 342 P HA 0.236 nan 4.420 nan 0.000 0.279 342 P C -0.873 176.677 177.300 0.417 0.000 1.252 342 P CA -0.305 63.006 63.100 0.352 0.000 0.811 342 P CB 1.872 33.725 31.700 0.255 0.000 1.035 343 V N -0.050 120.032 119.914 0.281 0.000 2.904 343 V HA 0.512 4.632 4.120 -0.000 0.000 0.305 343 V C 0.156 176.377 176.094 0.212 0.000 1.067 343 V CA -0.644 61.816 62.300 0.267 0.000 1.044 343 V CB 0.482 32.406 31.823 0.168 0.000 1.050 343 V HN 0.321 nan 8.190 nan 0.000 0.475 344 I N 2.382 123.068 120.570 0.193 0.000 2.436 344 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 344 I C -0.148 175.987 176.117 0.030 0.000 1.010 344 I CA -0.170 61.178 61.300 0.081 0.000 1.098 344 I CB 2.023 40.044 38.000 0.035 0.000 1.266 344 I HN 0.701 nan 8.210 nan 0.000 0.434 345 S N 7.121 122.807 115.700 -0.024 0.000 2.449 345 S HA 0.635 5.105 4.470 -0.000 0.000 0.310 345 S C -0.465 174.046 174.600 -0.148 0.000 1.096 345 S CA -0.607 57.528 58.200 -0.109 0.000 1.095 345 S CB 1.329 64.457 63.200 -0.119 0.000 1.007 345 S HN 0.355 nan 8.310 nan 0.000 0.474 346 L N 3.790 124.853 121.223 -0.266 0.000 2.298 346 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 346 L C -1.278 175.343 176.870 -0.415 0.000 1.013 346 L CA -0.807 53.861 54.840 -0.287 0.000 0.824 346 L CB 0.669 42.541 42.059 -0.313 0.000 1.221 346 L HN 0.601 nan 8.230 nan 0.000 0.418 347 Y N 3.947 123.986 120.300 -0.435 0.000 2.316 347 Y HA 0.488 5.038 4.550 -0.000 0.000 0.331 347 Y C 0.172 175.770 175.900 -0.503 0.000 1.083 347 Y CA -0.328 57.480 58.100 -0.487 0.000 1.206 347 Y CB 0.933 39.148 38.460 -0.408 0.000 1.195 347 Y HN 0.361 nan 8.280 nan 0.000 0.497 348 L N 3.990 124.830 121.223 -0.638 0.000 2.342 348 L HA 0.494 4.834 4.340 -0.000 0.000 0.271 348 L C -0.026 176.608 176.870 -0.393 0.000 1.008 348 L CA -1.143 53.336 54.840 -0.602 0.000 0.818 348 L CB 1.887 43.387 42.059 -0.932 0.000 1.296 348 L HN 0.602 nan 8.230 nan 0.000 0.427 349 M N 1.356 120.884 119.600 -0.120 0.000 2.248 349 M HA 0.232 4.712 4.480 -0.000 0.000 0.345 349 M C 0.388 176.799 176.300 0.185 0.000 1.243 349 M CA 0.318 55.644 55.300 0.044 0.000 1.090 349 M CB 0.693 33.339 32.600 0.077 0.000 1.683 349 M HN 0.717 nan 8.290 nan 0.000 0.450 350 G N 3.260 112.226 108.800 0.277 0.000 2.531 350 G HA2 0.270 4.230 3.960 -0.000 0.000 0.313 350 G HA3 0.270 4.230 3.960 -0.000 0.000 0.313 350 G C -0.060 175.013 174.900 0.289 0.000 1.238 350 G CA -0.464 44.898 45.100 0.437 0.000 0.994 350 G HN 0.898 nan 8.290 nan 0.000 0.493 351 E N -1.388 118.969 120.200 0.262 0.000 2.299 351 E HA 0.020 4.370 4.350 -0.000 0.000 0.193 351 E C 0.535 177.209 176.600 0.124 0.000 0.998 351 E CA 0.075 56.572 56.400 0.162 0.000 0.851 351 E CB 0.342 30.108 29.700 0.109 0.000 0.795 351 E HN 0.102 nan 8.360 nan 0.000 0.492 352 V N 2.164 122.165 119.914 0.145 0.000 2.607 352 V HA 0.038 4.158 4.120 -0.000 0.000 0.289 352 V C 0.518 176.679 176.094 0.111 0.000 1.053 352 V CA -0.380 61.987 62.300 0.112 0.000 0.996 352 V CB 1.529 33.423 31.823 0.118 0.000 0.995 352 V HN 0.079 nan 8.190 nan 0.000 0.476 353 T N 5.225 119.829 114.554 0.082 0.000 2.934 353 T HA 0.005 4.355 4.350 -0.000 0.000 0.306 353 T C 0.926 175.675 174.700 0.082 0.000 1.042 353 T CA 0.312 62.456 62.100 0.074 0.000 1.145 353 T CB -0.275 68.625 68.868 0.054 0.000 0.982 353 T HN 0.856 nan 8.240 nan 0.000 0.544 354 N N 1.237 119.985 118.700 0.080 0.000 2.714 354 N HA -0.176 4.564 4.740 -0.000 0.000 0.250 354 N C -0.176 175.399 175.510 0.108 0.000 1.117 354 N CA 0.909 54.007 53.050 0.081 0.000 0.719 354 N CB -0.731 37.794 38.487 0.064 0.000 1.081 354 N HN 0.821 nan 8.380 nan 0.000 0.557 355 Q N 0.314 120.197 119.800 0.138 0.000 2.347 355 Q HA 0.573 4.912 4.340 -0.000 0.000 0.271 355 Q C -0.763 175.375 176.000 0.231 0.000 1.064 355 Q CA -0.528 55.387 55.803 0.186 0.000 0.800 355 Q CB 1.665 30.522 28.738 0.199 0.000 1.304 355 Q HN 0.290 nan 8.270 nan 0.000 0.438 356 S N 2.167 118.028 115.700 0.268 0.000 2.704 356 S HA 0.880 5.350 4.470 -0.000 0.000 0.296 356 S C -0.841 173.968 174.600 0.347 0.000 1.138 356 S CA -0.706 57.647 58.200 0.254 0.000 0.875 356 S CB 1.197 64.487 63.200 0.151 0.000 1.151 356 S HN 0.601 nan 8.310 nan 0.000 0.500 357 F N -1.342 118.633 119.950 0.043 0.000 2.692 357 F HA 0.896 5.423 4.527 -0.000 0.000 0.320 357 F C -0.694 174.892 175.800 -0.356 0.000 1.123 357 F CA -1.363 56.519 58.000 -0.196 0.000 0.961 357 F CB 1.345 39.990 39.000 -0.592 0.000 1.383 357 F HN 0.945 nan 8.300 nan 0.000 0.483 358 R N 1.678 121.912 120.500 -0.444 0.000 2.795 358 R HA 0.838 5.178 4.340 -0.000 0.000 0.275 358 R C -1.581 174.426 176.300 -0.488 0.000 0.981 358 R CA -0.971 54.629 56.100 -0.833 0.000 0.917 358 R CB 2.523 31.935 30.300 -1.480 0.000 1.202 358 R HN 0.986 nan 8.270 nan 0.000 0.469 359 I N -0.833 119.408 120.570 -0.548 0.000 2.474 359 I HA 0.541 4.711 4.170 -0.000 0.000 0.294 359 I C -1.084 174.907 176.117 -0.210 0.000 1.005 359 I CA -0.745 60.295 61.300 -0.432 0.000 1.113 359 I CB 2.565 40.012 38.000 -0.922 0.000 1.289 359 I HN 0.519 nan 8.210 nan 0.000 0.436 360 T N 7.419 122.004 114.554 0.051 0.000 2.792 360 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 360 T C -0.085 174.748 174.700 0.221 0.000 0.990 360 T CA -0.449 61.701 62.100 0.083 0.000 0.960 360 T CB 1.358 70.244 68.868 0.030 0.000 0.939 360 T HN 0.635 nan 8.240 nan 0.000 0.439 361 I N 1.103 121.793 120.570 0.201 0.000 2.607 361 I HA 0.707 4.876 4.170 -0.000 0.000 0.305 361 I C -0.842 175.385 176.117 0.184 0.000 0.995 361 I CA -1.249 60.166 61.300 0.192 0.000 1.148 361 I CB 1.196 39.347 38.000 0.251 0.000 1.323 361 I HN 0.410 nan 8.210 nan 0.000 0.461 362 L N 4.004 125.285 121.223 0.096 0.000 2.365 362 L HA 0.508 4.847 4.340 -0.000 0.000 0.267 362 L C -1.446 175.329 176.870 -0.159 0.000 1.033 362 L CA -1.712 53.152 54.840 0.041 0.000 0.802 362 L CB 1.484 43.522 42.059 -0.036 0.000 1.267 362 L HN 0.472 nan 8.230 nan 0.000 0.457 363 P HA -0.148 nan 4.420 nan 0.000 0.226 363 P C 0.714 177.725 177.300 -0.482 0.000 1.153 363 P CA 1.037 63.588 63.100 -0.914 0.000 0.777 363 P CB 0.366 31.832 31.700 -0.389 0.000 0.794 364 Q N -0.244 119.284 119.800 -0.453 0.000 2.364 364 Q HA -0.148 4.192 4.340 -0.000 0.000 0.209 364 Q C 2.091 177.961 176.000 -0.217 0.000 0.977 364 Q CA 1.555 57.034 55.803 -0.539 0.000 0.885 364 Q CB -0.572 27.753 28.738 -0.687 0.000 0.941 364 Q HN 0.349 nan 8.270 nan 0.000 0.464 365 Q N -1.717 117.983 119.800 -0.166 0.000 2.287 365 Q HA 0.008 4.348 4.340 -0.000 0.000 0.201 365 Q C 1.386 177.407 176.000 0.035 0.000 0.946 365 Q CA 0.978 56.762 55.803 -0.031 0.000 0.868 365 Q CB -0.245 28.509 28.738 0.026 0.000 0.967 365 Q HN 0.684 nan 8.270 nan 0.000 0.516 366 Y N -0.969 119.354 120.300 0.037 0.000 2.529 366 Y HA 0.358 4.908 4.550 -0.000 0.000 0.290 366 Y C -0.163 175.740 175.900 0.006 0.000 1.177 366 Y CA -0.163 57.937 58.100 -0.000 0.000 1.305 366 Y CB -0.193 38.259 38.460 -0.013 0.000 1.047 366 Y HN -0.156 nan 8.280 nan 0.000 0.522 367 L N 3.030 124.231 121.223 -0.036 0.000 2.294 367 L HA 0.434 4.774 4.340 -0.000 0.000 0.283 367 L C -0.004 176.998 176.870 0.219 0.000 1.015 367 L CA -0.700 54.182 54.840 0.070 0.000 0.831 367 L CB 1.375 43.330 42.059 -0.174 0.000 1.217 367 L HN 0.091 nan 8.230 nan 0.000 0.420 368 R N 5.018 125.664 120.500 0.243 0.000 2.234 368 R HA 0.348 4.688 4.340 -0.000 0.000 0.324 368 R C -2.448 174.023 176.300 0.285 0.000 1.054 368 R CA -1.511 54.727 56.100 0.228 0.000 0.912 368 R CB 1.034 31.410 30.300 0.126 0.000 1.030 368 R HN 0.223 nan 8.270 nan 0.000 0.455 369 P HA -0.077 nan 4.420 nan 0.000 0.263 369 P C -1.156 176.136 177.300 -0.014 0.000 1.195 369 P CA 0.084 63.213 63.100 0.048 0.000 0.762 369 P CB 0.867 32.612 31.700 0.075 0.000 0.799 370 V N 0.397 120.259 119.914 -0.086 0.000 3.078 370 V HA 0.636 4.756 4.120 -0.000 0.000 0.311 370 V C -0.502 175.551 176.094 -0.067 0.000 1.138 370 V CA -1.361 60.913 62.300 -0.045 0.000 1.007 370 V CB 2.214 34.032 31.823 -0.008 0.000 1.045 370 V HN 0.194 nan 8.190 nan 0.000 0.432 371 E N 1.631 121.808 120.200 -0.038 0.000 2.313 371 E HA 0.335 4.685 4.350 -0.000 0.000 0.276 371 E C -0.517 176.061 176.600 -0.036 0.000 1.031 371 E CA 0.080 56.459 56.400 -0.034 0.000 0.857 371 E CB 1.191 30.879 29.700 -0.020 0.000 1.040 371 E HN 0.934 nan 8.360 nan 0.000 0.408 372 D N 2.380 122.756 120.400 -0.040 0.000 2.372 372 D HA -0.012 4.628 4.640 -0.000 0.000 0.243 372 D C 0.837 177.121 176.300 -0.026 0.000 1.121 372 D CA -0.156 53.821 54.000 -0.038 0.000 0.898 372 D CB 1.111 41.886 40.800 -0.042 0.000 1.202 372 D HN 0.273 nan 8.370 nan 0.000 0.428 373 V N 2.981 122.882 119.914 -0.023 0.000 2.546 373 V HA -0.228 3.892 4.120 -0.000 0.000 0.254 373 V C 1.975 178.059 176.094 -0.016 0.000 1.076 373 V CA 2.281 64.570 62.300 -0.017 0.000 1.087 373 V CB -0.892 30.922 31.823 -0.014 0.000 0.674 373 V HN 0.710 nan 8.190 nan 0.000 0.470 374 A N -1.908 120.901 122.820 -0.019 0.000 2.275 374 A HA 0.158 4.478 4.320 -0.000 0.000 0.212 374 A C 1.385 178.959 177.584 -0.015 0.000 1.201 374 A CA 0.937 52.965 52.037 -0.016 0.000 0.843 374 A CB -0.228 18.762 19.000 -0.017 0.000 0.873 374 A HN 0.494 nan 8.150 nan 0.000 0.492 375 T N 0.978 115.522 114.554 -0.017 0.000 4.210 375 T HA -0.216 4.134 4.350 -0.000 0.000 0.329 375 T C 0.797 175.489 174.700 -0.014 0.000 0.793 375 T CA 0.821 62.912 62.100 -0.015 0.000 1.935 375 T CB -2.548 66.313 68.868 -0.013 0.000 1.918 375 T HN 1.225 nan 8.240 nan 0.000 0.875 376 S N 0.458 116.148 115.700 -0.016 0.000 2.650 376 S HA 0.151 4.621 4.470 -0.000 0.000 0.251 376 S C 1.106 175.699 174.600 -0.011 0.000 1.325 376 S CA -0.255 57.937 58.200 -0.013 0.000 0.967 376 S CB 0.482 63.674 63.200 -0.014 0.000 1.000 376 S HN 0.558 nan 8.310 nan 0.000 0.584 377 Q N 0.150 119.947 119.800 -0.006 0.000 2.280 377 Q HA 0.180 4.520 4.340 -0.000 0.000 0.201 377 Q C -0.686 175.319 176.000 0.008 0.000 0.890 377 Q CA -0.163 55.638 55.803 -0.002 0.000 0.947 377 Q CB -0.013 28.724 28.738 -0.002 0.000 1.081 377 Q HN 0.576 nan 8.270 nan 0.000 0.502 378 D N 1.503 121.907 120.400 0.006 0.000 2.357 378 D HA 0.057 4.697 4.640 -0.000 0.000 0.242 378 D C -0.425 175.884 176.300 0.014 0.000 1.153 378 D CA 0.287 54.302 54.000 0.025 0.000 0.918 378 D CB 0.680 41.485 40.800 0.008 0.000 1.181 378 D HN -0.067 nan 8.370 nan 0.000 0.435 379 D N 0.658 121.095 120.400 0.062 0.000 2.317 379 D HA 0.246 4.886 4.640 -0.000 0.000 0.234 379 D C -0.365 175.886 176.300 -0.082 0.000 1.112 379 D CA -0.180 53.818 54.000 -0.004 0.000 0.840 379 D CB 0.642 41.534 40.800 0.154 0.000 1.078 379 D HN 0.174 nan 8.370 nan 0.000 0.486 380 c N 2.563 120.949 118.600 -0.356 0.000 2.562 380 c HA 0.718 5.288 4.570 -0.000 0.000 0.332 380 c C -0.620 173.129 174.090 -0.568 0.000 1.201 380 c CA -0.710 55.447 56.329 -0.286 0.000 1.803 380 c CB 0.368 42.786 42.510 -0.152 0.000 2.328 380 c HN 0.567 nan 8.230 nan 0.000 0.500 381 Y N -0.436 119.907 120.300 0.072 0.000 2.638 381 Y HA 0.545 5.095 4.550 -0.000 0.000 0.335 381 Y C -0.204 175.789 175.900 0.155 0.000 1.155 381 Y CA -1.021 57.153 58.100 0.123 0.000 1.046 381 Y CB 1.249 39.805 38.460 0.160 0.000 1.303 381 Y HN 0.460 nan 8.280 nan 0.000 0.460 382 K N 0.834 121.432 120.400 0.329 0.000 2.267 382 K HA 0.436 4.756 4.320 -0.000 0.000 0.246 382 K C -1.614 175.107 176.600 0.202 0.000 0.954 382 K CA -0.976 55.459 56.287 0.246 0.000 0.824 382 K CB 2.127 34.703 32.500 0.127 0.000 1.167 382 K HN 0.505 nan 8.250 nan 0.000 0.431 383 F N 2.038 121.826 119.950 -0.272 0.000 2.466 383 F HA 0.183 4.710 4.527 -0.000 0.000 0.363 383 F C 0.379 176.127 175.800 -0.087 0.000 1.109 383 F CA -0.665 57.110 58.000 -0.375 0.000 1.161 383 F CB 0.357 38.734 39.000 -1.038 0.000 1.117 383 F HN 0.618 nan 8.300 nan 0.000 0.539 384 A N 8.190 130.862 122.820 -0.247 0.000 2.929 384 A HA 0.421 4.741 4.320 -0.000 0.000 0.279 384 A C -0.015 177.373 177.584 -0.327 0.000 1.418 384 A CA -0.193 51.727 52.037 -0.195 0.000 1.035 384 A CB -1.214 17.770 19.000 -0.026 0.000 1.047 384 A HN 0.637 nan 8.150 nan 0.000 0.609 385 I N 0.929 121.102 120.570 -0.663 0.000 2.499 385 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 385 I C -0.119 175.950 176.117 -0.080 0.000 1.048 385 I CA -0.372 60.667 61.300 -0.434 0.000 1.062 385 I CB 2.421 40.019 38.000 -0.669 0.000 1.238 385 I HN 0.318 nan 8.210 nan 0.000 0.426 386 S N 4.359 120.046 115.700 -0.023 0.000 2.627 386 S HA 0.484 4.954 4.470 -0.000 0.000 0.283 386 S C -0.878 173.396 174.600 -0.543 0.000 1.127 386 S CA -0.881 57.183 58.200 -0.226 0.000 0.863 386 S CB 2.087 65.185 63.200 -0.171 0.000 1.121 386 S HN 0.652 nan 8.310 nan 0.000 0.479 387 Q N 0.626 119.803 119.800 -1.039 0.000 2.327 387 Q HA 0.514 4.853 4.340 -0.000 0.000 0.254 387 Q C -0.607 175.203 176.000 -0.317 0.000 0.952 387 Q CA -0.168 55.151 55.803 -0.805 0.000 0.884 387 Q CB 0.919 29.162 28.738 -0.826 0.000 1.224 387 Q HN 0.746 nan 8.270 nan 0.000 0.422 388 S N 0.987 116.582 115.700 -0.174 0.000 2.568 388 S HA 0.440 4.910 4.470 -0.000 0.000 0.293 388 S C -0.090 174.455 174.600 -0.092 0.000 1.089 388 S CA -0.190 57.941 58.200 -0.116 0.000 0.945 388 S CB 1.578 64.721 63.200 -0.096 0.000 1.077 388 S HN 0.723 nan 8.310 nan 0.000 0.485 389 S N 0.629 116.271 115.700 -0.096 0.000 2.603 389 S HA 0.144 4.614 4.470 -0.000 0.000 0.232 389 S C 0.614 175.120 174.600 -0.158 0.000 1.016 389 S CA 0.369 58.511 58.200 -0.097 0.000 0.976 389 S CB -0.034 63.132 63.200 -0.057 0.000 0.921 389 S HN 0.866 nan 8.310 nan 0.000 0.516 390 T N -1.455 113.001 114.554 -0.162 0.000 3.380 390 T HA 0.635 4.985 4.350 -0.000 0.000 0.289 390 T C 0.809 175.376 174.700 -0.221 0.000 1.012 390 T CA 0.047 62.033 62.100 -0.190 0.000 0.944 390 T CB 0.011 68.797 68.868 -0.136 0.000 1.172 390 T HN 1.291 nan 8.240 nan 0.000 0.502 391 G N 1.150 109.809 108.800 -0.234 0.000 2.685 391 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.387 391 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.387 391 G C -0.446 174.390 174.900 -0.107 0.000 1.324 391 G CA -0.650 44.342 45.100 -0.181 0.000 0.878 391 G HN 0.527 nan 8.290 nan 0.000 0.527 392 T N 0.009 114.527 114.554 -0.060 0.000 2.884 392 T HA 0.499 4.849 4.350 -0.000 0.000 0.298 392 T C 0.305 174.970 174.700 -0.059 0.000 0.998 392 T CA 0.112 62.193 62.100 -0.031 0.000 1.124 392 T CB 1.423 70.294 68.868 0.006 0.000 0.931 392 T HN 1.128 nan 8.240 nan 0.000 0.531 393 V N 4.956 124.843 119.914 -0.044 0.000 2.409 393 V HA 0.303 4.423 4.120 -0.000 0.000 0.290 393 V C -0.008 176.087 176.094 0.002 0.000 1.017 393 V CA -0.671 61.605 62.300 -0.039 0.000 0.841 393 V CB 1.373 33.165 31.823 -0.051 0.000 1.003 393 V HN 0.902 nan 8.190 nan 0.000 0.426 394 M N 4.654 124.273 119.600 0.032 0.000 2.725 394 M HA 0.349 4.828 4.480 -0.000 0.000 0.322 394 M C 1.018 177.372 176.300 0.091 0.000 1.393 394 M CA 0.103 55.443 55.300 0.066 0.000 1.452 394 M CB 0.426 33.082 32.600 0.093 0.000 1.242 394 M HN 0.774 nan 8.290 nan 0.000 0.487 395 G N 0.980 109.823 108.800 0.072 0.000 2.553 395 G HA2 0.428 4.388 3.960 -0.000 0.000 0.278 395 G HA3 0.428 4.388 3.960 -0.000 0.000 0.278 395 G C 0.918 175.881 174.900 0.105 0.000 1.349 395 G CA -0.000 45.146 45.100 0.077 0.000 1.037 395 G HN 0.721 nan 8.290 nan 0.000 0.508 396 A N -1.325 121.560 122.820 0.108 0.000 1.948 396 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 396 A C 2.592 180.255 177.584 0.132 0.000 1.177 396 A CA 2.245 54.364 52.037 0.138 0.000 0.636 396 A CB -0.818 18.303 19.000 0.202 0.000 0.815 396 A HN 0.580 nan 8.150 nan 0.000 0.449 397 V N 0.540 120.524 119.914 0.116 0.000 2.250 397 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 397 V C 2.440 178.608 176.094 0.124 0.000 1.060 397 V CA 2.167 64.531 62.300 0.108 0.000 1.030 397 V CB -0.702 31.174 31.823 0.088 0.000 0.643 397 V HN 0.561 nan 8.190 nan 0.000 0.445 398 I N -0.783 119.877 120.570 0.149 0.000 2.286 398 I HA -0.190 3.979 4.170 -0.000 0.000 0.245 398 I C 2.442 178.739 176.117 0.299 0.000 1.104 398 I CA 1.729 63.163 61.300 0.223 0.000 1.397 398 I CB -1.058 37.063 38.000 0.202 0.000 1.072 398 I HN 0.320 nan 8.210 nan 0.000 0.417 399 M N 0.215 119.954 119.600 0.232 0.000 2.279 399 M HA -0.192 4.288 4.480 -0.000 0.000 0.264 399 M C 1.893 178.268 176.300 0.124 0.000 1.062 399 M CA 1.464 56.895 55.300 0.219 0.000 1.099 399 M CB -0.539 32.140 32.600 0.132 0.000 1.394 399 M HN 0.229 nan 8.290 nan 0.000 0.426 400 E N 0.073 120.309 120.200 0.059 0.000 2.333 400 E HA -0.118 4.231 4.350 -0.000 0.000 0.198 400 E C 1.966 178.525 176.600 -0.068 0.000 1.007 400 E CA 0.894 57.288 56.400 -0.010 0.000 0.845 400 E CB -0.219 29.492 29.700 0.018 0.000 0.766 400 E HN 0.639 nan 8.360 nan 0.000 0.507 401 G N -0.225 108.461 108.800 -0.190 0.000 2.939 401 G HA2 0.101 4.061 3.960 -0.000 0.000 0.210 401 G HA3 0.101 4.061 3.960 -0.000 0.000 0.210 401 G C 0.123 174.393 174.900 -1.051 0.000 1.160 401 G CA -0.075 44.647 45.100 -0.631 0.000 0.770 401 G HN -0.009 nan 8.290 nan 0.000 0.543 402 F N -2.294 117.692 119.950 0.060 0.000 2.629 402 F HA 0.481 5.008 4.527 -0.000 0.000 0.316 402 F C -1.008 174.846 175.800 0.089 0.000 1.081 402 F CA -1.742 56.304 58.000 0.076 0.000 0.954 402 F CB 1.483 40.573 39.000 0.150 0.000 1.337 402 F HN -0.109 nan 8.300 nan 0.000 0.474 403 Y N 2.228 122.595 120.300 0.111 0.000 2.367 403 Y HA 0.656 5.205 4.550 -0.000 0.000 0.342 403 Y C -1.027 174.750 175.900 -0.206 0.000 0.979 403 Y CA -1.498 56.579 58.100 -0.039 0.000 1.161 403 Y CB 0.728 39.173 38.460 -0.025 0.000 1.155 403 Y HN 0.295 nan 8.280 nan 0.000 0.503 404 V N 7.431 127.056 119.914 -0.482 0.000 2.384 404 V HA 0.368 4.488 4.120 -0.000 0.000 0.287 404 V C -0.619 174.888 176.094 -0.979 0.000 1.020 404 V CA -0.999 60.788 62.300 -0.854 0.000 0.850 404 V CB 1.390 32.763 31.823 -0.749 0.000 0.987 404 V HN 0.546 nan 8.190 nan 0.000 0.436 405 V N 5.667 124.933 119.914 -1.081 0.000 2.333 405 V HA 0.397 4.517 4.120 -0.000 0.000 0.274 405 V C -0.370 175.202 176.094 -0.870 0.000 1.028 405 V CA -0.298 61.497 62.300 -0.840 0.000 0.851 405 V CB 0.913 32.365 31.823 -0.617 0.000 1.000 405 V HN 0.718 nan 8.190 nan 0.000 0.456 406 F N 2.882 122.311 119.950 -0.869 0.000 2.499 406 F HA 0.258 4.785 4.527 -0.000 0.000 0.353 406 F C 0.896 176.325 175.800 -0.618 0.000 1.196 406 F CA -0.429 56.998 58.000 -0.956 0.000 1.244 406 F CB 0.323 38.211 39.000 -1.854 0.000 1.577 406 F HN 0.436 nan 8.300 nan 0.000 0.614 407 D N 2.918 123.196 120.400 -0.204 0.000 2.551 407 D HA 0.071 4.711 4.640 -0.000 0.000 0.223 407 D C 1.471 177.795 176.300 0.041 0.000 1.144 407 D CA 0.140 54.099 54.000 -0.069 0.000 1.025 407 D CB 0.217 40.993 40.800 -0.040 0.000 1.085 407 D HN 0.436 nan 8.370 nan 0.000 0.506 408 R N 1.675 122.231 120.500 0.094 0.000 2.096 408 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 408 R C 2.092 178.509 176.300 0.196 0.000 1.139 408 R CA 1.656 57.905 56.100 0.247 0.000 0.952 408 R CB -0.206 30.269 30.300 0.292 0.000 0.854 408 R HN 0.391 nan 8.270 nan 0.000 0.436 409 A N 1.209 124.112 122.820 0.139 0.000 1.940 409 A HA -0.171 4.148 4.320 -0.000 0.000 0.219 409 A C 1.770 179.388 177.584 0.057 0.000 1.176 409 A CA 1.405 53.501 52.037 0.099 0.000 0.631 409 A CB -0.244 18.802 19.000 0.077 0.000 0.814 409 A HN 0.263 nan 8.150 nan 0.000 0.446 410 R N -1.478 119.037 120.500 0.026 0.000 2.468 410 R HA 0.197 4.537 4.340 -0.000 0.000 0.280 410 R C 0.023 176.330 176.300 0.013 0.000 0.963 410 R CA 0.214 56.306 56.100 -0.014 0.000 1.083 410 R CB 0.076 30.319 30.300 -0.096 0.000 1.200 410 R HN 0.501 nan 8.270 nan 0.000 0.541 411 K N 2.210 122.653 120.400 0.072 0.000 3.490 411 K HA -0.246 4.073 4.320 -0.000 0.000 0.273 411 K C -1.084 175.582 176.600 0.110 0.000 0.916 411 K CA 0.861 57.214 56.287 0.110 0.000 0.718 411 K CB -0.653 31.890 32.500 0.072 0.000 1.477 411 K HN 0.467 nan 8.250 nan 0.000 0.452 412 R N 0.142 120.708 120.500 0.109 0.000 2.710 412 R HA 0.615 4.955 4.340 -0.000 0.000 0.270 412 R C -0.918 175.456 176.300 0.124 0.000 1.021 412 R CA -1.170 55.011 56.100 0.135 0.000 0.889 412 R CB 1.099 31.454 30.300 0.092 0.000 1.243 412 R HN 0.085 nan 8.270 nan 0.000 0.464 413 I N 1.197 121.844 120.570 0.129 0.000 2.436 413 I HA 0.459 4.629 4.170 -0.000 0.000 0.289 413 I C 0.079 176.103 176.117 -0.154 0.000 1.010 413 I CA -0.942 60.264 61.300 -0.158 0.000 1.098 413 I CB 2.259 40.096 38.000 -0.271 0.000 1.266 413 I HN 0.874 nan 8.210 nan 0.000 0.434 414 G N 5.244 113.702 108.800 -0.570 0.000 2.389 414 G HA2 0.726 4.685 3.960 -0.000 0.000 0.328 414 G HA3 0.726 4.685 3.960 -0.000 0.000 0.328 414 G C -1.301 173.071 174.900 -0.881 0.000 1.133 414 G CA -0.223 44.282 45.100 -0.992 0.000 0.891 414 G HN 0.327 nan 8.290 nan 0.000 0.485 415 F N 0.351 119.961 119.950 -0.566 0.000 2.540 415 F HA 0.743 5.270 4.527 -0.000 0.000 0.317 415 F C 0.382 176.038 175.800 -0.241 0.000 1.104 415 F CA -0.688 57.099 58.000 -0.354 0.000 0.913 415 F CB 2.705 41.526 39.000 -0.298 0.000 1.170 415 F HN 0.714 nan 8.300 nan 0.000 0.450 416 A N 1.501 124.376 122.820 0.092 0.000 2.572 416 A HA 0.740 5.060 4.320 -0.000 0.000 0.295 416 A C -1.375 176.433 177.584 0.374 0.000 1.072 416 A CA -0.857 51.282 52.037 0.170 0.000 0.691 416 A CB 1.151 20.106 19.000 -0.075 0.000 1.291 416 A HN 0.472 nan 8.150 nan 0.000 0.404 417 V N 1.767 121.872 119.914 0.319 0.000 2.557 417 V HA 0.193 4.313 4.120 -0.000 0.000 0.301 417 V C 1.235 177.410 176.094 0.134 0.000 1.026 417 V CA 0.509 62.888 62.300 0.131 0.000 1.137 417 V CB 1.058 32.886 31.823 0.009 0.000 0.917 417 V HN 0.931 nan 8.190 nan 0.000 0.484 418 S N 4.070 119.777 115.700 0.011 0.000 2.549 418 S HA 0.373 4.843 4.470 -0.000 0.000 0.279 418 S C 1.283 175.994 174.600 0.186 0.000 1.321 418 S CA -0.144 58.128 58.200 0.119 0.000 1.054 418 S CB 1.237 64.475 63.200 0.064 0.000 0.899 418 S HN 1.000 nan 8.310 nan 0.000 0.497 419 A N 3.081 125.964 122.820 0.105 0.000 2.172 419 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 419 A C 1.690 179.304 177.584 0.050 0.000 1.154 419 A CA 1.083 53.159 52.037 0.064 0.000 0.701 419 A CB -1.038 17.954 19.000 -0.012 0.000 0.789 419 A HN 1.229 nan 8.150 nan 0.000 0.465 420 c N -0.896 117.736 118.600 0.055 0.000 2.976 420 c HA 0.408 4.978 4.570 -0.000 0.000 0.274 420 c C 0.621 174.715 174.090 0.006 0.000 1.487 420 c CA -0.478 55.854 56.329 0.006 0.000 1.789 420 c CB -1.860 40.640 42.510 -0.017 0.000 2.771 420 c HN 0.640 nan 8.230 nan 0.000 0.551 421 H N 0.237 119.282 119.070 -0.043 0.000 2.629 421 H HA 0.571 5.127 4.556 -0.000 0.000 0.357 421 H C -0.653 174.671 175.328 -0.008 0.000 1.121 421 H CA -0.332 55.671 56.048 -0.075 0.000 1.406 421 H CB 0.853 30.514 29.762 -0.167 0.000 1.456 421 H HN 0.157 nan 8.280 nan 0.000 0.579 422 V N 5.562 125.394 119.914 -0.137 0.000 2.546 422 V HA 0.197 4.317 4.120 -0.000 0.000 0.284 422 V C 0.635 176.579 176.094 -0.250 0.000 1.050 422 V CA -0.087 62.065 62.300 -0.247 0.000 0.981 422 V CB 0.438 32.142 31.823 -0.199 0.000 0.990 422 V HN 1.066 nan 8.190 nan 0.000 0.474 423 H N 2.447 121.280 119.070 -0.396 0.000 2.984 423 H HA 0.678 5.234 4.556 -0.000 0.000 0.277 423 H C -1.511 173.611 175.328 -0.344 0.000 1.502 423 H CA -0.856 54.984 56.048 -0.347 0.000 1.195 423 H CB 1.678 31.297 29.762 -0.238 0.000 1.866 423 H HN 0.640 nan 8.280 nan 0.000 0.594 424 D N -1.252 119.045 120.400 -0.172 0.000 2.687 424 D HA 0.095 4.735 4.640 -0.000 0.000 0.264 424 D C 0.979 177.239 176.300 -0.066 0.000 1.091 424 D CA -0.599 53.282 54.000 -0.198 0.000 1.123 424 D CB 0.985 41.702 40.800 -0.138 0.000 1.407 424 D HN 0.562 nan 8.370 nan 0.000 0.591 425 E N -0.196 119.847 120.200 -0.261 0.000 2.478 425 E HA -0.067 4.283 4.350 -0.000 0.000 0.198 425 E C 0.844 177.180 176.600 -0.441 0.000 1.046 425 E CA 0.797 56.965 56.400 -0.388 0.000 0.870 425 E CB -0.544 28.812 29.700 -0.573 0.000 0.818 425 E HN 0.600 nan 8.360 nan 0.000 0.527 426 F N 0.590 120.574 119.950 0.058 0.000 2.622 426 F HA 0.331 4.858 4.527 -0.000 0.000 0.288 426 F C 1.313 177.145 175.800 0.052 0.000 1.120 426 F CA -0.209 57.822 58.000 0.053 0.000 1.423 426 F CB 0.517 39.549 39.000 0.054 0.000 1.127 426 F HN -0.219 nan 8.300 nan 0.000 0.588 427 R N -0.759 119.864 120.500 0.205 0.000 2.771 427 R HA 0.577 4.917 4.340 -0.000 0.000 0.274 427 R C -0.981 175.372 176.300 0.088 0.000 0.987 427 R CA -0.607 55.574 56.100 0.135 0.000 0.908 427 R CB 2.234 32.616 30.300 0.138 0.000 1.213 427 R HN -0.193 nan 8.270 nan 0.000 0.468 428 T N -0.159 114.423 114.554 0.046 0.000 2.896 428 T HA 0.657 5.007 4.350 -0.000 0.000 0.297 428 T C -0.812 173.896 174.700 0.012 0.000 1.108 428 T CA -0.410 61.704 62.100 0.023 0.000 1.004 428 T CB 1.593 70.405 68.868 -0.093 0.000 1.159 428 T HN 0.671 nan 8.240 nan 0.000 0.499 429 A N 1.656 124.425 122.820 -0.085 0.000 2.386 429 A HA 0.807 5.127 4.320 -0.000 0.000 0.246 429 A C 0.368 177.875 177.584 -0.129 0.000 1.089 429 A CA 0.156 52.057 52.037 -0.227 0.000 0.790 429 A CB -0.311 18.270 19.000 -0.697 0.000 1.042 429 A HN 1.544 nan 8.150 nan 0.000 0.497 430 A N -0.568 122.284 122.820 0.053 0.000 2.606 430 A HA 0.637 4.957 4.320 -0.000 0.000 0.293 430 A C -1.383 176.306 177.584 0.176 0.000 1.082 430 A CA -0.376 51.717 52.037 0.094 0.000 0.685 430 A CB 1.383 20.408 19.000 0.041 0.000 1.284 430 A HN 1.440 nan 8.150 nan 0.000 0.408 431 V N 1.744 121.728 119.914 0.117 0.000 2.488 431 V HA 0.503 4.622 4.120 -0.000 0.000 0.293 431 V C -0.623 175.425 176.094 -0.076 0.000 1.027 431 V CA -0.273 62.051 62.300 0.040 0.000 0.862 431 V CB 1.166 33.084 31.823 0.158 0.000 1.008 431 V HN 0.928 nan 8.190 nan 0.000 0.428 432 E N 2.465 122.523 120.200 -0.237 0.000 2.317 432 E HA 0.863 5.212 4.350 -0.000 0.000 0.270 432 E C -0.070 176.158 176.600 -0.619 0.000 0.885 432 E CA -0.748 55.470 56.400 -0.303 0.000 0.760 432 E CB 3.043 32.706 29.700 -0.062 0.000 1.227 432 E HN 0.836 nan 8.360 nan 0.000 0.434 433 G N 1.595 109.871 108.800 -0.874 0.000 2.495 433 G HA2 0.484 4.443 3.960 -0.000 0.000 0.294 433 G HA3 0.484 4.443 3.960 -0.000 0.000 0.294 433 G C -2.968 171.598 174.900 -0.558 0.000 1.397 433 G CA -0.738 43.679 45.100 -1.138 0.000 0.790 433 G HN 0.385 nan 8.290 nan 0.000 0.486 434 P HA 0.803 nan 4.420 nan 0.000 0.287 434 P C -1.656 175.320 177.300 -0.540 0.000 1.292 434 P CA -0.669 62.257 63.100 -0.290 0.000 0.879 434 P CB 1.890 33.684 31.700 0.158 0.000 1.214 435 F N -1.236 118.745 119.950 0.052 0.000 2.551 435 F HA 0.289 4.816 4.527 -0.000 0.000 0.316 435 F C 0.120 175.962 175.800 0.070 0.000 1.089 435 F CA -1.100 56.941 58.000 0.070 0.000 0.915 435 F CB 2.015 41.087 39.000 0.119 0.000 1.186 435 F HN -0.094 nan 8.300 nan 0.000 0.456 436 V N 2.402 122.445 119.914 0.216 0.000 2.405 436 V HA 0.305 4.425 4.120 -0.000 0.000 0.264 436 V C -0.196 175.969 176.094 0.119 0.000 1.048 436 V CA 0.079 62.462 62.300 0.138 0.000 0.966 436 V CB 0.367 32.246 31.823 0.093 0.000 1.015 436 V HN 0.804 nan 8.190 nan 0.000 0.477 437 T N 6.858 121.474 114.554 0.104 0.000 2.841 437 T HA 0.603 4.953 4.350 -0.000 0.000 0.285 437 T C -0.283 174.446 174.700 0.049 0.000 0.991 437 T CA -0.412 61.724 62.100 0.059 0.000 0.966 437 T CB 1.224 70.124 68.868 0.055 0.000 0.962 437 T HN 0.304 nan 8.240 nan 0.000 0.438 438 L N 2.062 123.302 121.223 0.028 0.000 2.375 438 L HA 0.436 4.776 4.340 -0.000 0.000 0.268 438 L C 0.356 177.239 176.870 0.020 0.000 1.058 438 L CA -0.840 54.015 54.840 0.026 0.000 0.803 438 L CB 0.495 42.565 42.059 0.019 0.000 1.212 438 L HN 0.681 nan 8.230 nan 0.000 0.451 439 D N 1.411 121.824 120.400 0.022 0.000 2.737 439 D HA -0.233 4.407 4.640 -0.000 0.000 0.233 439 D C 1.168 177.482 176.300 0.024 0.000 1.155 439 D CA 0.810 54.822 54.000 0.019 0.000 0.667 439 D CB -0.468 40.337 40.800 0.010 0.000 1.060 439 D HN 0.590 nan 8.370 nan 0.000 0.427 440 M N -0.438 119.182 119.600 0.034 0.000 2.279 440 M HA -0.158 4.321 4.480 -0.000 0.000 0.264 440 M C 2.018 178.346 176.300 0.046 0.000 1.062 440 M CA 1.389 56.714 55.300 0.041 0.000 1.099 440 M CB -0.155 32.475 32.600 0.051 0.000 1.394 440 M HN 0.074 nan 8.290 nan 0.000 0.426 441 E N 0.551 120.776 120.200 0.042 0.000 2.204 441 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 441 E C 1.219 177.842 176.600 0.039 0.000 0.990 441 E CA 0.851 57.277 56.400 0.042 0.000 0.821 441 E CB -0.165 29.555 29.700 0.033 0.000 0.750 441 E HN 0.525 nan 8.360 nan 0.000 0.477 442 D N 0.099 120.518 120.400 0.031 0.000 2.348 442 D HA -0.081 4.559 4.640 -0.000 0.000 0.216 442 D C 1.561 177.885 176.300 0.039 0.000 0.970 442 D CA 0.527 54.543 54.000 0.026 0.000 0.889 442 D CB -0.083 40.724 40.800 0.012 0.000 0.912 442 D HN 0.259 nan 8.370 nan 0.000 0.524 443 c N 0.884 119.514 118.600 0.050 0.000 2.468 443 c HA 0.149 4.719 4.570 -0.000 0.000 0.277 443 c C 1.695 175.851 174.090 0.109 0.000 1.400 443 c CA -0.242 56.127 56.329 0.067 0.000 1.770 443 c CB -0.945 41.610 42.510 0.075 0.000 1.905 443 c HN 0.214 nan 8.230 nan 0.000 0.519 444 G N -0.983 107.883 108.800 0.109 0.000 2.442 444 G HA2 0.370 4.330 3.960 -0.000 0.000 0.249 444 G HA3 0.370 4.330 3.960 -0.000 0.000 0.249 444 G C -0.957 174.055 174.900 0.186 0.000 1.263 444 G CA 0.052 45.239 45.100 0.146 0.000 0.846 444 G HN 0.401 nan 8.290 nan 0.000 0.555 445 Y N 2.287 122.651 120.300 0.106 0.000 2.310 445 Y HA 0.393 4.943 4.550 -0.000 0.000 0.326 445 Y C 0.307 176.265 175.900 0.098 0.000 1.151 445 Y CA -0.943 57.229 58.100 0.119 0.000 1.195 445 Y CB 0.956 39.532 38.460 0.193 0.000 1.210 445 Y HN 0.491 nan 8.280 nan 0.000 0.483 446 N N 0.000 118.290 118.700 -0.683 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.744 53.050 -0.509 0.000 0.885 446 N CB 0.000 38.319 38.487 -0.279 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667