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 2jes_1_M DATA FIRST_RESID 29 DATA SEQUENCE PDTTMIQKLI DEHNPEPLLK GVRYYMCEND IEKKRRTYYD AAGQQLVDDT DATA SEQUENCE KTNNRTSHAW HKLFVDQKTQ YLVGEPVTFT SDNKTLLEYV NELADDDFDD DATA SEQUENCE ILNETVKNMS NKGIEYWHPF VDEEGEFDYV IFPAEEMIVV YXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX WGRVPIIPFK NNEEMVSDLK FYKDLIDNYD SITSSTMDSF DATA SEQUENCE SDFQQIVYVL KNYDGENPKE FTANLRYHSV IKVSGDGGVD TLRAEIPVDS DATA SEQUENCE AAKELERIQD ELYKSAQAVD NSPETIGGGA TGPALEKLYA LLDLKANMAE DATA SEQUENCE RKIRAGLRLF FWFFAEYLRN TGKGDFNPDK ELTMTFTRTR IQNDSEIVQS DATA SEQUENCE LVQGVTGGIM SKETAVARNP FVQDPEEELA RIEEEMNQY 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.306 177.300 0.011 0.000 1.155 29 P CA 0.000 63.108 63.100 0.013 0.000 0.800 29 P CB 0.000 31.708 31.700 0.013 0.000 0.726 30 D N -0.928 119.478 120.400 0.010 0.000 2.217 30 D HA 0.413 5.053 4.640 0.000 0.000 0.248 30 D C 0.097 176.402 176.300 0.008 0.000 1.008 30 D CA -0.184 53.821 54.000 0.009 0.000 0.914 30 D CB 2.156 42.961 40.800 0.009 0.000 1.182 30 D HN 0.297 nan 8.370 nan 0.000 0.451 31 T N 0.881 115.439 114.554 0.007 0.000 3.044 31 T HA -0.010 4.340 4.350 0.000 0.000 0.255 31 T C 1.715 176.419 174.700 0.006 0.000 1.073 31 T CA 0.621 62.724 62.100 0.006 0.000 1.125 31 T CB 0.191 69.062 68.868 0.005 0.000 0.908 31 T HN 0.399 nan 8.240 nan 0.000 0.480 32 T N 3.451 118.009 114.554 0.007 0.000 2.812 32 T HA -0.021 4.329 4.350 0.000 0.000 0.264 32 T C 2.107 176.812 174.700 0.008 0.000 1.042 32 T CA 1.091 63.195 62.100 0.007 0.000 1.140 32 T CB -0.329 68.544 68.868 0.007 0.000 0.870 32 T HN 0.394 nan 8.240 nan 0.000 0.445 33 M N 0.991 120.597 119.600 0.009 0.000 2.159 33 M HA -0.053 4.427 4.480 0.000 0.000 0.263 33 M C 2.112 178.418 176.300 0.010 0.000 1.063 33 M CA 1.699 57.005 55.300 0.010 0.000 1.110 33 M CB -0.768 31.838 32.600 0.010 0.000 1.374 33 M HN 0.210 nan 8.290 nan 0.000 0.411 34 I N 0.930 121.504 120.570 0.007 0.000 2.127 34 I HA -0.332 3.838 4.170 0.000 0.000 0.241 34 I C 2.741 178.861 176.117 0.005 0.000 1.075 34 I CA 1.905 63.207 61.300 0.003 0.000 1.334 34 I CB -0.472 37.528 38.000 0.000 0.000 1.040 34 I HN 0.427 nan 8.210 nan 0.000 0.405 35 Q N 1.369 121.173 119.800 0.007 0.000 2.061 35 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 35 Q C 2.070 178.080 176.000 0.016 0.000 0.984 35 Q CA 1.889 57.697 55.803 0.009 0.000 0.846 35 Q CB -0.176 28.567 28.738 0.008 0.000 0.902 35 Q HN 0.270 nan 8.270 nan 0.000 0.421 36 K N -0.422 119.988 120.400 0.016 0.000 2.044 36 K HA -0.158 4.162 4.320 0.000 0.000 0.210 36 K C 2.118 178.737 176.600 0.031 0.000 1.049 36 K CA 1.647 57.947 56.287 0.021 0.000 0.927 36 K CB -0.328 32.183 32.500 0.018 0.000 0.713 36 K HN 0.257 nan 8.250 nan 0.000 0.443 37 L N 0.619 121.859 121.223 0.029 0.000 2.042 37 L HA -0.216 4.124 4.340 0.000 0.000 0.210 37 L C 2.362 179.267 176.870 0.058 0.000 1.076 37 L CA 1.165 56.029 54.840 0.040 0.000 0.749 37 L CB -0.351 41.721 42.059 0.022 0.000 0.893 37 L HN 0.235 nan 8.230 nan 0.000 0.432 38 I N -0.266 120.323 120.570 0.033 0.000 2.202 38 I HA -0.263 3.907 4.170 0.000 0.000 0.242 38 I C 1.862 178.025 176.117 0.076 0.000 1.091 38 I CA 1.232 62.553 61.300 0.036 0.000 1.368 38 I CB -0.265 37.737 38.000 0.004 0.000 1.058 38 I HN 0.240 nan 8.210 nan 0.000 0.410 39 D N 0.179 120.611 120.400 0.053 0.000 2.269 39 D HA -0.170 4.470 4.640 0.000 0.000 0.208 39 D C 1.983 178.314 176.300 0.052 0.000 0.963 39 D CA 0.716 54.745 54.000 0.047 0.000 0.864 39 D CB -0.119 40.698 40.800 0.029 0.000 0.936 39 D HN 0.405 nan 8.370 nan 0.000 0.505 40 E N 0.110 120.347 120.200 0.062 0.000 2.230 40 E HA -0.131 4.219 4.350 0.000 0.000 0.192 40 E C 0.274 176.911 176.600 0.063 0.000 0.987 40 E CA -0.021 56.409 56.400 0.050 0.000 0.841 40 E CB 0.091 29.818 29.700 0.045 0.000 0.783 40 E HN 0.283 nan 8.360 nan 0.000 0.481 41 H N 1.728 120.803 119.070 0.008 0.000 2.897 41 H HA 0.027 4.583 4.556 0.000 0.000 0.347 41 H C -0.477 174.857 175.328 0.009 0.000 1.068 41 H CA 0.674 56.728 56.048 0.011 0.000 1.426 41 H CB 0.379 30.149 29.762 0.013 0.000 1.410 41 H HN 0.114 nan 8.280 nan 0.000 0.597 42 N N 5.086 123.494 118.700 -0.486 0.000 2.371 42 N HA 0.185 4.925 4.740 0.000 0.000 0.291 42 N C -2.757 172.540 175.510 -0.355 0.000 1.053 42 N CA -2.041 50.845 53.050 -0.274 0.000 0.870 42 N CB 2.113 40.514 38.487 -0.143 0.000 1.503 42 N HN 0.353 nan 8.380 nan 0.000 0.485 43 P HA 0.085 nan 4.420 nan 0.000 0.257 43 P C 0.784 178.068 177.300 -0.027 0.000 1.241 43 P CA 0.367 63.451 63.100 -0.026 0.000 0.816 43 P CB 0.422 32.176 31.700 0.089 0.000 1.150 44 E N 1.150 121.326 120.200 -0.040 0.000 2.118 44 E HA -0.145 4.205 4.350 0.000 0.000 0.195 44 E C -0.788 175.786 176.600 -0.042 0.000 0.992 44 E CA 1.133 57.516 56.400 -0.028 0.000 0.804 44 E CB -2.229 27.456 29.700 -0.025 0.000 0.741 44 E HN 0.264 nan 8.360 nan 0.000 0.458 45 P HA -0.113 nan 4.420 nan 0.000 0.216 45 P C 1.339 178.600 177.300 -0.066 0.000 1.153 45 P CA 1.095 64.149 63.100 -0.077 0.000 0.848 45 P CB -0.019 31.629 31.700 -0.087 0.000 0.787 46 L N -1.943 119.255 121.223 -0.041 0.000 2.341 46 L HA 0.014 4.354 4.340 0.000 0.000 0.214 46 L C 2.154 179.023 176.870 -0.002 0.000 1.115 46 L CA 0.716 55.545 54.840 -0.017 0.000 0.820 46 L CB -0.577 41.492 42.059 0.018 0.000 0.944 46 L HN -0.041 nan 8.230 nan 0.000 0.452 47 L N -0.671 120.555 121.223 0.005 0.000 2.477 47 L HA -0.020 4.320 4.340 0.000 0.000 0.220 47 L C 2.338 179.231 176.870 0.038 0.000 1.106 47 L CA 0.132 54.988 54.840 0.026 0.000 0.851 47 L CB -0.112 41.966 42.059 0.032 0.000 0.994 47 L HN 0.126 nan 8.230 nan 0.000 0.462 48 K N 1.048 121.452 120.400 0.006 0.000 2.001 48 K HA -0.231 4.089 4.320 0.000 0.000 0.223 48 K C 1.974 178.580 176.600 0.010 0.000 1.055 48 K CA 2.182 58.466 56.287 -0.005 0.000 0.965 48 K CB -0.811 31.622 32.500 -0.112 0.000 0.730 48 K HN 0.278 nan 8.250 nan 0.000 0.449 49 G N -0.544 108.215 108.800 -0.068 0.000 2.475 49 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 49 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 49 G C 1.446 176.448 174.900 0.170 0.000 1.125 49 G CA 1.248 46.314 45.100 -0.057 0.000 0.755 49 G HN 0.240 nan 8.290 nan 0.000 0.565 50 V N 0.876 120.873 119.914 0.138 0.000 2.379 50 V HA -0.055 4.065 4.120 0.000 0.000 0.245 50 V C 3.399 179.625 176.094 0.220 0.000 1.044 50 V CA 2.463 64.859 62.300 0.160 0.000 1.036 50 V CB -1.039 30.830 31.823 0.076 0.000 0.664 50 V HN 0.536 nan 8.190 nan 0.000 0.453 51 R N -0.822 119.793 120.500 0.193 0.000 2.075 51 R HA -0.187 4.153 4.340 0.000 0.000 0.232 51 R C 2.086 178.501 176.300 0.191 0.000 1.126 51 R CA 2.026 58.227 56.100 0.169 0.000 0.963 51 R CB -1.593 28.792 30.300 0.140 0.000 0.858 51 R HN 0.617 nan 8.270 nan 0.000 0.435 52 Y N -0.742 119.613 120.300 0.092 0.000 2.224 52 Y HA -0.139 4.411 4.550 0.000 0.000 0.289 52 Y C 2.271 178.326 175.900 0.258 0.000 1.146 52 Y CA 1.316 59.488 58.100 0.119 0.000 1.182 52 Y CB -0.746 37.719 38.460 0.009 0.000 0.983 52 Y HN 0.469 nan 8.280 nan 0.000 0.524 53 Y N -0.532 120.028 120.300 0.434 0.000 2.315 53 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 53 Y C 1.697 177.671 175.900 0.125 0.000 1.154 53 Y CA 1.220 59.506 58.100 0.309 0.000 1.229 53 Y CB -0.037 38.571 38.460 0.246 0.000 0.980 53 Y HN 0.005 nan 8.280 nan 0.000 0.540 54 M N -0.945 118.802 119.600 0.244 0.000 2.419 54 M HA 0.115 4.595 4.480 0.000 0.000 0.252 54 M C 0.401 176.699 176.300 -0.004 0.000 1.143 54 M CA 0.098 55.467 55.300 0.115 0.000 0.985 54 M CB -1.251 31.426 32.600 0.128 0.000 1.489 54 M HN 0.349 nan 8.290 nan 0.000 0.484 55 C N 3.069 122.342 119.300 -0.044 0.000 4.167 55 C HA -0.118 4.342 4.460 0.000 0.000 0.302 55 C C 0.432 175.337 174.990 -0.142 0.000 1.384 55 C CA 0.345 59.288 59.018 -0.125 0.000 2.041 55 C CB -2.608 25.048 27.740 -0.140 0.000 1.303 55 C HN 0.523 nan 8.230 nan 0.000 0.718 56 E N 0.137 120.243 120.200 -0.157 0.000 3.312 56 E HA 0.174 4.524 4.350 0.000 0.000 0.215 56 E C -0.065 176.346 176.600 -0.315 0.000 1.160 56 E CA -0.265 56.041 56.400 -0.156 0.000 1.267 56 E CB 0.378 30.042 29.700 -0.059 0.000 1.361 56 E HN 0.671 nan 8.360 nan 0.000 0.433 57 N N 1.189 119.591 118.700 -0.496 0.000 2.467 57 N HA 0.013 4.753 4.740 0.000 0.000 0.262 57 N C 0.680 176.005 175.510 -0.308 0.000 1.234 57 N CA -0.335 52.190 53.050 -0.874 0.000 0.952 57 N CB 0.623 38.630 38.487 -0.800 0.000 1.158 57 N HN 0.004 nan 8.380 nan 0.000 0.463 58 D N 0.275 120.624 120.400 -0.085 0.000 2.357 58 D HA -0.140 4.500 4.640 0.000 0.000 0.216 58 D C 1.389 177.705 176.300 0.026 0.000 0.973 58 D CA 0.516 54.553 54.000 0.061 0.000 0.912 58 D CB -0.028 40.872 40.800 0.167 0.000 0.900 58 D HN 0.517 nan 8.370 nan 0.000 0.501 59 I N 0.730 121.299 120.570 -0.001 0.000 2.928 59 I HA -0.144 4.026 4.170 0.000 0.000 0.266 59 I C 1.192 177.303 176.117 -0.010 0.000 1.234 59 I CA 0.783 62.092 61.300 0.015 0.000 1.483 59 I CB 0.147 38.169 38.000 0.038 0.000 1.097 59 I HN -0.113 nan 8.210 nan 0.000 0.455 60 E N 1.135 121.312 120.200 -0.038 0.000 2.409 60 E HA -0.194 4.156 4.350 0.000 0.000 0.198 60 E C 1.542 178.132 176.600 -0.016 0.000 1.024 60 E CA 0.674 57.053 56.400 -0.036 0.000 0.861 60 E CB -0.055 29.612 29.700 -0.055 0.000 0.788 60 E HN 0.585 nan 8.360 nan 0.000 0.521 61 K N 0.937 121.335 120.400 -0.004 0.000 2.400 61 K HA 0.032 4.352 4.320 0.000 0.000 0.194 61 K C 1.070 177.675 176.600 0.008 0.000 1.033 61 K CA -0.059 56.231 56.287 0.004 0.000 1.021 61 K CB 0.242 32.749 32.500 0.012 0.000 0.808 61 K HN -0.080 nan 8.250 nan 0.000 0.505 62 K N 2.070 122.476 120.400 0.011 0.000 2.489 62 K HA -0.035 4.285 4.320 0.000 0.000 0.278 62 K C -0.553 176.054 176.600 0.011 0.000 1.000 62 K CA 0.480 56.777 56.287 0.017 0.000 1.012 62 K CB 0.488 33.001 32.500 0.022 0.000 0.903 62 K HN -0.116 nan 8.250 nan 0.000 0.485 63 R N 3.910 124.418 120.500 0.013 0.000 2.584 63 R HA 0.228 4.568 4.340 0.000 0.000 0.276 63 R C -0.928 175.382 176.300 0.016 0.000 1.046 63 R CA -0.823 55.284 56.100 0.011 0.000 0.906 63 R CB 1.604 31.907 30.300 0.005 0.000 1.215 63 R HN 0.700 nan 8.270 nan 0.000 0.449 64 R N 1.234 121.746 120.500 0.020 0.000 2.210 64 R HA 0.201 4.541 4.340 0.000 0.000 0.338 64 R C 0.595 176.921 176.300 0.044 0.000 1.062 64 R CA -0.066 56.052 56.100 0.029 0.000 0.902 64 R CB 0.813 31.127 30.300 0.023 0.000 1.050 64 R HN 0.672 nan 8.270 nan 0.000 0.461 65 T N 0.268 114.850 114.554 0.047 0.000 2.937 65 T HA 0.615 4.965 4.350 0.000 0.000 0.283 65 T C -0.511 174.272 174.700 0.137 0.000 1.012 65 T CA -0.660 61.467 62.100 0.044 0.000 0.997 65 T CB 1.271 70.091 68.868 -0.080 0.000 1.136 65 T HN 0.640 nan 8.240 nan 0.000 0.551 66 Y N -1.653 118.549 120.300 -0.164 0.000 2.750 66 Y HA 0.673 5.223 4.550 0.000 0.000 0.335 66 Y C -2.365 173.394 175.900 -0.236 0.000 1.252 66 Y CA -1.880 56.167 58.100 -0.088 0.000 1.064 66 Y CB 0.939 39.396 38.460 -0.005 0.000 1.321 66 Y HN 0.662 nan 8.280 nan 0.000 0.451 67 Y N 1.696 121.786 120.300 -0.351 0.000 2.360 67 Y HA 0.368 4.918 4.550 0.000 0.000 0.337 67 Y C 0.178 175.800 175.900 -0.463 0.000 1.039 67 Y CA -0.441 57.420 58.100 -0.397 0.000 1.109 67 Y CB 1.512 39.884 38.460 -0.147 0.000 1.201 67 Y HN 0.768 nan 8.280 nan 0.000 0.458 68 D N 0.887 121.117 120.400 -0.283 0.000 2.348 68 D HA 0.334 4.974 4.640 0.000 0.000 0.272 68 D C 1.254 177.545 176.300 -0.015 0.000 1.237 68 D CA 0.773 54.676 54.000 -0.161 0.000 1.042 68 D CB 0.685 41.404 40.800 -0.135 0.000 1.117 68 D HN 0.614 nan 8.370 nan 0.000 0.548 69 A N -0.171 122.651 122.820 0.004 0.000 1.829 69 A HA 0.023 4.343 4.320 0.000 0.000 0.216 69 A C 1.541 179.133 177.584 0.014 0.000 1.207 69 A CA 2.099 54.147 52.037 0.018 0.000 0.622 69 A CB -1.227 17.783 19.000 0.017 0.000 0.846 69 A HN 0.480 nan 8.150 nan 0.000 0.447 70 A N -0.930 121.896 122.820 0.009 0.000 3.197 70 A HA 0.474 4.794 4.320 0.000 0.000 0.263 70 A C 1.259 178.857 177.584 0.025 0.000 1.524 70 A CA 0.603 52.646 52.037 0.010 0.000 1.176 70 A CB -1.638 17.365 19.000 0.006 0.000 1.096 70 A HN 2.141 nan 8.150 nan 0.000 0.655 71 G N -0.172 108.658 108.800 0.049 0.000 2.323 71 G HA2 -0.293 3.667 3.960 0.000 0.000 0.292 71 G HA3 -0.293 3.667 3.960 0.000 0.000 0.292 71 G C 0.112 175.135 174.900 0.206 0.000 1.040 71 G CA 0.661 45.847 45.100 0.144 0.000 0.942 71 G HN 0.865 nan 8.290 nan 0.000 0.506 72 Q N -0.362 119.471 119.800 0.054 0.000 2.337 72 Q HA 0.433 4.773 4.340 0.000 0.000 0.255 72 Q C 0.659 176.514 176.000 -0.241 0.000 0.997 72 Q CA -0.453 55.320 55.803 -0.050 0.000 0.925 72 Q CB 0.432 29.128 28.738 -0.070 0.000 1.212 72 Q HN 0.536 nan 8.270 nan 0.000 0.436 73 Q N 4.004 123.614 119.800 -0.317 0.000 2.271 73 Q HA 0.241 4.581 4.340 0.000 0.000 0.273 73 Q C -1.468 174.298 176.000 -0.389 0.000 1.051 73 Q CA 0.249 55.675 55.803 -0.627 0.000 0.901 73 Q CB 0.429 28.864 28.738 -0.505 0.000 1.174 73 Q HN 0.655 nan 8.270 nan 0.000 0.385 74 L N 4.052 125.017 121.223 -0.429 0.000 2.431 74 L HA 0.454 4.794 4.340 0.000 0.000 0.266 74 L C -0.923 175.960 176.870 0.021 0.000 0.978 74 L CA -1.048 53.677 54.840 -0.191 0.000 0.822 74 L CB 2.238 44.163 42.059 -0.225 0.000 1.310 74 L HN 0.408 nan 8.230 nan 0.000 0.409 75 V N 3.058 123.004 119.914 0.055 0.000 2.655 75 V HA 0.060 4.180 4.120 0.000 0.000 0.300 75 V C -0.287 175.899 176.094 0.153 0.000 1.044 75 V CA -0.033 62.319 62.300 0.086 0.000 1.095 75 V CB 1.051 32.896 31.823 0.036 0.000 0.952 75 V HN 0.743 nan 8.190 nan 0.000 0.485 76 D N 3.440 123.892 120.400 0.087 0.000 2.381 76 D HA 0.262 4.902 4.640 0.000 0.000 0.235 76 D C 0.666 176.927 176.300 -0.064 0.000 1.068 76 D CA 0.161 54.125 54.000 -0.059 0.000 0.832 76 D CB 1.609 42.179 40.800 -0.383 0.000 1.101 76 D HN 0.572 nan 8.370 nan 0.000 0.515 77 D N 2.232 122.601 120.400 -0.052 0.000 2.315 77 D HA -0.186 4.454 4.640 0.000 0.000 0.211 77 D C 1.601 177.870 176.300 -0.050 0.000 0.977 77 D CA 1.849 55.826 54.000 -0.037 0.000 0.894 77 D CB -0.473 40.311 40.800 -0.025 0.000 0.910 77 D HN 0.541 nan 8.370 nan 0.000 0.490 78 T N -0.127 114.376 114.554 -0.085 0.000 2.684 78 T HA -0.038 4.312 4.350 0.000 0.000 0.267 78 T C 1.074 175.743 174.700 -0.052 0.000 1.036 78 T CA 1.264 63.316 62.100 -0.080 0.000 1.148 78 T CB -0.077 68.717 68.868 -0.124 0.000 0.863 78 T HN 0.489 nan 8.240 nan 0.000 0.436 79 K N 1.548 121.919 120.400 -0.048 0.000 2.118 79 K HA 0.403 4.723 4.320 0.000 0.000 0.254 79 K C -0.385 176.209 176.600 -0.010 0.000 0.961 79 K CA -0.465 55.807 56.287 -0.024 0.000 0.876 79 K CB 1.369 33.857 32.500 -0.020 0.000 1.077 79 K HN 0.039 nan 8.250 nan 0.000 0.440 80 T N 1.208 115.764 114.554 0.002 0.000 2.884 80 T HA 0.050 4.400 4.350 0.000 0.000 0.298 80 T C 0.148 174.855 174.700 0.011 0.000 0.998 80 T CA -0.434 61.670 62.100 0.007 0.000 1.124 80 T CB 0.248 69.126 68.868 0.015 0.000 0.931 80 T HN 0.480 nan 8.240 nan 0.000 0.531 81 N N 3.047 121.751 118.700 0.007 0.000 3.044 81 N HA 0.056 4.796 4.740 0.000 0.000 0.254 81 N C -0.340 175.173 175.510 0.006 0.000 1.253 81 N CA -0.427 52.628 53.050 0.009 0.000 0.944 81 N CB 0.121 38.611 38.487 0.006 0.000 1.217 81 N HN 0.569 nan 8.380 nan 0.000 0.498 82 N N 2.010 120.717 118.700 0.012 0.000 2.492 82 N HA 0.038 4.778 4.740 0.000 0.000 0.262 82 N C -0.822 174.690 175.510 0.004 0.000 1.202 82 N CA 0.329 53.383 53.050 0.006 0.000 0.926 82 N CB 0.478 38.976 38.487 0.017 0.000 1.078 82 N HN 0.534 nan 8.380 nan 0.000 0.454 83 R N 1.672 122.164 120.500 -0.014 0.000 2.631 83 R HA 0.234 4.574 4.340 0.000 0.000 0.289 83 R C -1.603 174.667 176.300 -0.049 0.000 1.303 83 R CA -0.692 55.398 56.100 -0.017 0.000 0.989 83 R CB -0.166 30.126 30.300 -0.013 0.000 1.208 83 R HN 0.262 nan 8.270 nan 0.000 0.461 84 T N 2.308 116.829 114.554 -0.055 0.000 2.749 84 T HA 0.301 4.652 4.350 0.000 0.000 0.287 84 T C 0.020 174.622 174.700 -0.164 0.000 0.970 84 T CA -0.431 61.583 62.100 -0.144 0.000 0.980 84 T CB 1.217 69.986 68.868 -0.165 0.000 0.924 84 T HN 0.597 nan 8.240 nan 0.000 0.456 85 S N 3.373 118.941 115.700 -0.221 0.000 2.456 85 S HA 0.419 4.889 4.470 0.000 0.000 0.316 85 S C -0.532 173.917 174.600 -0.252 0.000 1.089 85 S CA -1.052 57.044 58.200 -0.174 0.000 1.101 85 S CB 0.623 63.713 63.200 -0.184 0.000 0.995 85 S HN 0.644 nan 8.310 nan 0.000 0.468 86 H N 1.931 120.957 119.070 -0.073 0.000 2.548 86 H HA 0.345 4.901 4.556 0.000 0.000 0.331 86 H C 0.862 176.027 175.328 -0.272 0.000 1.093 86 H CA -0.141 55.774 56.048 -0.221 0.000 1.367 86 H CB 1.596 31.184 29.762 -0.290 0.000 1.455 86 H HN 0.892 nan 8.280 nan 0.000 0.519 87 A N 3.604 126.240 122.820 -0.306 0.000 2.215 87 A HA -0.074 4.246 4.320 0.000 0.000 0.208 87 A C 1.577 178.964 177.584 -0.328 0.000 1.296 87 A CA -0.132 51.724 52.037 -0.301 0.000 0.918 87 A CB -0.837 17.958 19.000 -0.340 0.000 0.806 87 A HN 0.837 nan 8.150 nan 0.000 0.490 88 W N -1.347 119.803 121.300 -0.250 0.000 2.333 88 W HA -0.256 4.404 4.660 0.000 0.000 0.316 88 W C 2.311 178.442 176.519 -0.647 0.000 1.215 88 W CA 1.553 58.562 57.345 -0.560 0.000 1.278 88 W CB -0.291 28.925 29.460 -0.406 0.000 1.154 88 W HN 0.739 nan 8.180 nan 0.000 0.486 89 H N 0.848 119.969 119.070 0.085 0.000 2.353 89 H HA -0.184 4.372 4.556 0.000 0.000 0.300 89 H C 2.128 177.509 175.328 0.090 0.000 1.090 89 H CA 2.479 58.683 56.048 0.260 0.000 1.327 89 H CB -0.352 29.673 29.762 0.439 0.000 1.383 89 H HN 0.039 nan 8.280 nan 0.000 0.508 90 K N -0.269 119.977 120.400 -0.257 0.000 2.063 90 K HA -0.161 4.159 4.320 0.000 0.000 0.208 90 K C 2.199 178.556 176.600 -0.404 0.000 1.048 90 K CA 1.583 57.492 56.287 -0.630 0.000 0.928 90 K CB -0.346 31.635 32.500 -0.866 0.000 0.713 90 K HN 0.324 nan 8.250 nan 0.000 0.442 91 L N 0.491 121.484 121.223 -0.384 0.000 2.017 91 L HA -0.128 4.212 4.340 0.000 0.000 0.208 91 L C 1.998 178.768 176.870 -0.166 0.000 1.073 91 L CA 1.620 56.273 54.840 -0.312 0.000 0.745 91 L CB -0.450 41.356 42.059 -0.421 0.000 0.894 91 L HN 0.155 nan 8.230 nan 0.000 0.432 92 F N -1.337 118.561 119.950 -0.086 0.000 2.102 92 F HA -0.169 4.358 4.527 0.000 0.000 0.298 92 F C 2.462 178.235 175.800 -0.046 0.000 1.105 92 F CA 1.260 59.205 58.000 -0.092 0.000 1.239 92 F CB -1.533 37.383 39.000 -0.140 0.000 0.991 92 F HN -0.138 nan 8.300 nan 0.000 0.474 93 V N 0.310 120.291 119.914 0.111 0.000 2.255 93 V HA -0.316 3.804 4.120 0.000 0.000 0.247 93 V C 2.167 178.339 176.094 0.130 0.000 1.051 93 V CA 2.290 64.652 62.300 0.103 0.000 1.018 93 V CB -0.641 31.238 31.823 0.093 0.000 0.641 93 V HN 0.189 nan 8.190 nan 0.000 0.445 94 D N -0.780 119.698 120.400 0.129 0.000 2.158 94 D HA -0.230 4.410 4.640 0.000 0.000 0.197 94 D C 2.201 178.561 176.300 0.100 0.000 0.995 94 D CA 1.570 55.638 54.000 0.113 0.000 0.846 94 D CB -0.201 40.635 40.800 0.060 0.000 0.941 94 D HN 0.550 nan 8.370 nan 0.000 0.456 95 Q N 0.168 120.026 119.800 0.097 0.000 2.079 95 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 95 Q C 2.076 178.149 176.000 0.122 0.000 0.974 95 Q CA 1.367 57.230 55.803 0.100 0.000 0.840 95 Q CB 0.095 28.887 28.738 0.090 0.000 0.898 95 Q HN 0.152 nan 8.270 nan 0.000 0.430 96 K N -0.548 119.921 120.400 0.116 0.000 2.025 96 K HA -0.100 4.220 4.320 0.000 0.000 0.207 96 K C 1.943 178.632 176.600 0.147 0.000 1.049 96 K CA 1.818 58.184 56.287 0.130 0.000 0.933 96 K CB -0.182 32.379 32.500 0.100 0.000 0.714 96 K HN 0.101 nan 8.250 nan 0.000 0.438 97 T N 1.041 115.661 114.554 0.110 0.000 2.570 97 T HA -0.266 4.084 4.350 0.000 0.000 0.266 97 T C 1.840 176.601 174.700 0.103 0.000 1.071 97 T CA 2.015 64.164 62.100 0.081 0.000 1.172 97 T CB -0.493 68.413 68.868 0.062 0.000 0.864 97 T HN 0.383 nan 8.240 nan 0.000 0.421 98 Q N -0.155 119.718 119.800 0.122 0.000 2.096 98 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 98 Q C 1.994 178.097 176.000 0.171 0.000 0.982 98 Q CA 1.615 57.493 55.803 0.125 0.000 0.850 98 Q CB -0.724 28.089 28.738 0.125 0.000 0.901 98 Q HN 0.652 nan 8.270 nan 0.000 0.422 99 Y N -0.165 120.178 120.300 0.072 0.000 2.207 99 Y HA -0.174 4.376 4.550 0.000 0.000 0.287 99 Y C 1.584 177.531 175.900 0.079 0.000 1.156 99 Y CA 1.729 59.880 58.100 0.084 0.000 1.182 99 Y CB -0.019 38.500 38.460 0.098 0.000 0.979 99 Y HN 0.180 nan 8.280 nan 0.000 0.521 100 L N -2.179 119.115 121.223 0.119 0.000 2.168 100 L HA -0.050 4.290 4.340 0.000 0.000 0.203 100 L C 1.715 178.665 176.870 0.133 0.000 1.078 100 L CA 0.689 55.574 54.840 0.075 0.000 0.780 100 L CB -0.124 41.985 42.059 0.083 0.000 0.939 100 L HN -0.063 nan 8.230 nan 0.000 0.451 101 V N -1.207 118.760 119.914 0.088 0.000 3.604 101 V HA 0.189 4.309 4.120 0.000 0.000 0.277 101 V C 2.170 178.269 176.094 0.007 0.000 1.399 101 V CA 0.729 63.057 62.300 0.047 0.000 1.034 101 V CB 0.410 32.240 31.823 0.011 0.000 0.824 101 V HN 0.405 nan 8.190 nan 0.000 0.439 102 G N 0.594 109.411 108.800 0.028 0.000 2.556 102 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 102 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 102 G C 0.695 175.597 174.900 0.004 0.000 1.156 102 G CA 0.758 45.872 45.100 0.024 0.000 0.766 102 G HN 0.465 nan 8.290 nan 0.000 0.583 103 E N 1.338 121.532 120.200 -0.010 0.000 2.259 103 E HA 0.294 4.644 4.350 0.000 0.000 0.281 103 E C -2.276 174.293 176.600 -0.052 0.000 1.027 103 E CA -2.295 54.089 56.400 -0.028 0.000 0.838 103 E CB 1.186 30.863 29.700 -0.039 0.000 1.066 103 E HN 0.071 nan 8.360 nan 0.000 0.401 104 P HA -0.047 nan 4.420 nan 0.000 0.266 104 P C -0.416 176.795 177.300 -0.148 0.000 1.195 104 P CA -0.040 63.028 63.100 -0.052 0.000 0.768 104 P CB 0.427 32.132 31.700 0.009 0.000 0.838 105 V N 3.507 123.282 119.914 -0.232 0.000 2.585 105 V HA 0.091 4.211 4.120 0.000 0.000 0.296 105 V C 0.784 176.516 176.094 -0.604 0.000 1.035 105 V CA 0.428 62.400 62.300 -0.546 0.000 1.084 105 V CB 0.045 31.451 31.823 -0.695 0.000 0.953 105 V HN 0.542 nan 8.190 nan 0.000 0.483 106 T N 5.414 119.586 114.554 -0.636 0.000 2.902 106 T HA 0.712 5.062 4.350 0.000 0.000 0.283 106 T C -0.653 173.621 174.700 -0.710 0.000 1.009 106 T CA -0.046 61.768 62.100 -0.477 0.000 1.051 106 T CB 0.879 69.618 68.868 -0.215 0.000 0.999 106 T HN 0.351 nan 8.240 nan 0.000 0.474 107 F N 0.876 120.778 119.950 -0.079 0.000 2.532 107 F HA 0.608 5.135 4.527 0.000 0.000 0.321 107 F C 0.491 176.242 175.800 -0.081 0.000 1.089 107 F CA -0.844 57.095 58.000 -0.102 0.000 0.926 107 F CB 2.278 41.177 39.000 -0.167 0.000 1.168 107 F HN 0.390 nan 8.300 nan 0.000 0.459 108 T N 0.825 115.439 114.554 0.100 0.000 2.916 108 T HA 0.693 5.043 4.350 0.000 0.000 0.298 108 T C -0.864 173.855 174.700 0.031 0.000 1.031 108 T CA -0.969 61.159 62.100 0.046 0.000 0.993 108 T CB 1.763 70.644 68.868 0.022 0.000 1.045 108 T HN 0.739 nan 8.240 nan 0.000 0.454 109 S N 0.780 116.486 115.700 0.011 0.000 2.625 109 S HA 0.551 5.021 4.470 0.000 0.000 0.271 109 S C -0.770 173.832 174.600 0.002 0.000 1.161 109 S CA -0.800 57.401 58.200 0.002 0.000 0.820 109 S CB 1.675 64.860 63.200 -0.026 0.000 1.137 109 S HN 0.424 nan 8.310 nan 0.000 0.470 110 D N 0.639 121.045 120.400 0.010 0.000 2.346 110 D HA 0.171 4.811 4.640 0.000 0.000 0.206 110 D C 0.077 176.385 176.300 0.014 0.000 1.001 110 D CA 0.313 54.321 54.000 0.013 0.000 0.871 110 D CB -0.037 40.776 40.800 0.020 0.000 0.943 110 D HN 0.479 nan 8.370 nan 0.000 0.518 111 N N 1.197 119.904 118.700 0.012 0.000 2.421 111 N HA 0.008 4.748 4.740 0.000 0.000 0.260 111 N C 0.747 176.241 175.510 -0.026 0.000 1.173 111 N CA 0.097 53.156 53.050 0.016 0.000 0.960 111 N CB 0.690 39.197 38.487 0.033 0.000 1.273 111 N HN -0.226 nan 8.380 nan 0.000 0.497 112 K N 1.124 121.521 120.400 -0.006 0.000 2.103 112 K HA 0.029 4.349 4.320 0.000 0.000 0.204 112 K C 1.505 178.081 176.600 -0.040 0.000 1.052 112 K CA 1.227 57.501 56.287 -0.023 0.000 0.945 112 K CB -0.202 32.293 32.500 -0.008 0.000 0.722 112 K HN 0.492 nan 8.250 nan 0.000 0.443 113 T N 1.416 115.967 114.554 -0.005 0.000 2.708 113 T HA -0.161 4.189 4.350 0.000 0.000 0.266 113 T C 1.678 176.349 174.700 -0.048 0.000 1.037 113 T CA 1.353 63.467 62.100 0.023 0.000 1.146 113 T CB -0.342 68.631 68.868 0.175 0.000 0.865 113 T HN 0.125 nan 8.240 nan 0.000 0.435 114 L N 1.008 122.053 121.223 -0.297 0.000 2.012 114 L HA 0.014 4.354 4.340 0.000 0.000 0.210 114 L C 2.251 178.977 176.870 -0.240 0.000 1.073 114 L CA 1.512 56.004 54.840 -0.580 0.000 0.748 114 L CB -0.935 40.630 42.059 -0.824 0.000 0.891 114 L HN 0.144 nan 8.230 nan 0.000 0.431 115 L N -0.071 121.047 121.223 -0.175 0.000 2.043 115 L HA -0.256 4.084 4.340 0.000 0.000 0.212 115 L C 2.434 179.242 176.870 -0.105 0.000 1.075 115 L CA 1.978 56.742 54.840 -0.126 0.000 0.752 115 L CB -0.676 41.338 42.059 -0.075 0.000 0.891 115 L HN 0.445 nan 8.230 nan 0.000 0.432 116 E N -1.625 118.515 120.200 -0.101 0.000 2.038 116 E HA -0.277 4.073 4.350 0.000 0.000 0.195 116 E C 2.177 178.706 176.600 -0.117 0.000 1.000 116 E CA 1.948 58.270 56.400 -0.130 0.000 0.803 116 E CB -0.393 29.188 29.700 -0.198 0.000 0.750 116 E HN 0.578 nan 8.360 nan 0.000 0.448 117 Y N 0.266 120.545 120.300 -0.035 0.000 2.207 117 Y HA -0.237 4.313 4.550 0.000 0.000 0.287 117 Y C 2.344 178.279 175.900 0.058 0.000 1.156 117 Y CA 0.718 58.867 58.100 0.082 0.000 1.182 117 Y CB -0.032 38.508 38.460 0.134 0.000 0.979 117 Y HN -0.074 nan 8.280 nan 0.000 0.521 118 V N 0.207 120.149 119.914 0.046 0.000 2.307 118 V HA -0.292 3.828 4.120 0.000 0.000 0.245 118 V C 1.988 177.895 176.094 -0.312 0.000 1.045 118 V CA 1.876 64.013 62.300 -0.272 0.000 1.024 118 V CB -0.558 30.940 31.823 -0.542 0.000 0.651 118 V HN 0.480 nan 8.190 nan 0.000 0.449 119 N N 0.239 118.825 118.700 -0.189 0.000 2.069 119 N HA -0.224 4.516 4.740 0.000 0.000 0.191 119 N C 1.952 177.433 175.510 -0.048 0.000 1.031 119 N CA 1.836 54.831 53.050 -0.092 0.000 0.852 119 N CB -0.261 38.206 38.487 -0.033 0.000 1.018 119 N HN 0.665 nan 8.380 nan 0.000 0.423 120 E N 1.289 121.471 120.200 -0.029 0.000 2.097 120 E HA -0.187 4.163 4.350 0.000 0.000 0.196 120 E C 1.960 178.579 176.600 0.032 0.000 1.000 120 E CA 1.098 57.507 56.400 0.016 0.000 0.804 120 E CB -0.387 29.338 29.700 0.042 0.000 0.740 120 E HN 0.328 nan 8.360 nan 0.000 0.454 121 L N -0.426 120.780 121.223 -0.027 0.000 2.095 121 L HA 0.278 4.618 4.340 0.000 0.000 0.204 121 L C 0.888 177.712 176.870 -0.077 0.000 1.080 121 L CA 1.626 56.429 54.840 -0.061 0.000 0.759 121 L CB -0.114 41.734 42.059 -0.352 0.000 0.914 121 L HN 0.127 nan 8.230 nan 0.000 0.439 122 A N -0.929 121.766 122.820 -0.209 0.000 3.030 122 A HA 0.521 4.841 4.320 0.000 0.000 0.335 122 A C -0.378 177.243 177.584 0.062 0.000 1.089 122 A CA -0.177 51.661 52.037 -0.330 0.000 0.807 122 A CB -0.096 18.210 19.000 -1.157 0.000 1.099 122 A HN 0.363 nan 8.150 nan 0.000 0.474 123 D N -0.504 120.009 120.400 0.189 0.000 2.530 123 D HA 0.104 4.744 4.640 0.000 0.000 0.290 123 D C 0.388 176.798 176.300 0.183 0.000 1.398 123 D CA 0.306 54.438 54.000 0.220 0.000 0.848 123 D CB 0.761 41.650 40.800 0.148 0.000 1.279 123 D HN 0.401 nan 8.370 nan 0.000 0.483 124 D N -1.003 119.514 120.400 0.194 0.000 2.846 124 D HA -0.018 4.622 4.640 0.000 0.000 0.200 124 D C 0.749 177.132 176.300 0.139 0.000 1.421 124 D CA 0.065 54.148 54.000 0.138 0.000 1.400 124 D CB 0.619 41.477 40.800 0.096 0.000 1.461 124 D HN -0.092 nan 8.370 nan 0.000 0.352 125 D N 0.464 120.959 120.400 0.159 0.000 2.224 125 D HA -0.073 4.567 4.640 0.000 0.000 0.205 125 D C 1.839 178.261 176.300 0.204 0.000 0.965 125 D CA 0.340 54.425 54.000 0.141 0.000 0.852 125 D CB -0.011 40.856 40.800 0.111 0.000 0.947 125 D HN 0.189 nan 8.370 nan 0.000 0.494 126 F N 2.410 122.436 119.950 0.127 0.000 2.134 126 F HA -0.180 4.347 4.527 0.000 0.000 0.299 126 F C 1.634 177.459 175.800 0.042 0.000 1.097 126 F CA 1.327 59.373 58.000 0.076 0.000 1.264 126 F CB -0.006 39.008 39.000 0.023 0.000 1.001 126 F HN -0.208 nan 8.300 nan 0.000 0.479 127 D N 0.495 120.889 120.400 -0.009 0.000 2.097 127 D HA -0.188 4.452 4.640 0.000 0.000 0.195 127 D C 1.824 178.050 176.300 -0.123 0.000 0.989 127 D CA 1.669 55.598 54.000 -0.118 0.000 0.827 127 D CB -0.758 40.057 40.800 0.026 0.000 0.966 127 D HN 0.376 nan 8.370 nan 0.000 0.456 128 D N 0.419 120.796 120.400 -0.039 0.000 2.218 128 D HA -0.100 4.540 4.640 0.000 0.000 0.204 128 D C 2.075 178.354 176.300 -0.035 0.000 0.976 128 D CA 0.384 54.370 54.000 -0.023 0.000 0.853 128 D CB 0.096 40.902 40.800 0.009 0.000 0.939 128 D HN 0.228 nan 8.370 nan 0.000 0.481 129 I N 0.557 121.097 120.570 -0.049 0.000 2.400 129 I HA -0.109 4.061 4.170 0.000 0.000 0.248 129 I C 2.371 178.481 176.117 -0.010 0.000 1.109 129 I CA 0.305 61.596 61.300 -0.014 0.000 1.425 129 I CB -0.882 37.120 38.000 0.004 0.000 1.094 129 I HN 0.002 nan 8.210 nan 0.000 0.425 130 L N 1.534 122.647 121.223 -0.184 0.000 2.079 130 L HA -0.200 4.140 4.340 0.000 0.000 0.210 130 L C 2.178 178.934 176.870 -0.191 0.000 1.081 130 L CA 1.821 56.505 54.840 -0.260 0.000 0.752 130 L CB -0.952 40.789 42.059 -0.530 0.000 0.896 130 L HN 0.243 nan 8.230 nan 0.000 0.433 131 N N -0.396 118.225 118.700 -0.131 0.000 2.104 131 N HA -0.186 4.554 4.740 0.000 0.000 0.190 131 N C 1.615 177.086 175.510 -0.065 0.000 1.024 131 N CA 1.470 54.474 53.050 -0.076 0.000 0.853 131 N CB -0.010 38.452 38.487 -0.042 0.000 1.008 131 N HN 0.449 nan 8.380 nan 0.000 0.424 132 E N 0.044 120.215 120.200 -0.047 0.000 2.268 132 E HA -0.046 4.304 4.350 0.000 0.000 0.195 132 E C 1.652 178.220 176.600 -0.054 0.000 0.995 132 E CA 0.707 57.085 56.400 -0.037 0.000 0.836 132 E CB -0.244 29.455 29.700 -0.002 0.000 0.763 132 E HN 0.383 nan 8.360 nan 0.000 0.491 133 T N 0.623 115.127 114.554 -0.084 0.000 2.896 133 T HA -0.035 4.315 4.350 0.000 0.000 0.263 133 T C 2.156 176.723 174.700 -0.222 0.000 1.050 133 T CA 0.708 62.700 62.100 -0.181 0.000 1.140 133 T CB -0.006 68.595 68.868 -0.446 0.000 0.877 133 T HN -0.033 nan 8.240 nan 0.000 0.457 134 V N 2.069 121.862 119.914 -0.201 0.000 2.307 134 V HA -0.138 3.982 4.120 0.000 0.000 0.245 134 V C 2.566 178.613 176.094 -0.078 0.000 1.045 134 V CA 1.547 63.763 62.300 -0.140 0.000 1.024 134 V CB -0.562 31.203 31.823 -0.097 0.000 0.651 134 V HN 0.447 nan 8.190 nan 0.000 0.449 135 K N 0.609 120.964 120.400 -0.075 0.000 2.020 135 K HA -0.266 4.054 4.320 0.000 0.000 0.212 135 K C 1.939 178.468 176.600 -0.118 0.000 1.050 135 K CA 2.315 58.548 56.287 -0.090 0.000 0.929 135 K CB -0.444 31.978 32.500 -0.130 0.000 0.714 135 K HN 0.556 nan 8.250 nan 0.000 0.443 136 N N 0.758 119.388 118.700 -0.117 0.000 2.104 136 N HA -0.177 4.563 4.740 0.000 0.000 0.190 136 N C 2.035 177.509 175.510 -0.060 0.000 1.024 136 N CA 1.797 54.792 53.050 -0.092 0.000 0.853 136 N CB -0.171 38.280 38.487 -0.061 0.000 1.008 136 N HN 0.465 nan 8.380 nan 0.000 0.424 137 M N -0.236 119.323 119.600 -0.069 0.000 2.394 137 M HA 0.080 4.560 4.480 0.000 0.000 0.264 137 M C 1.400 177.695 176.300 -0.008 0.000 1.073 137 M CA 1.279 56.547 55.300 -0.053 0.000 1.111 137 M CB 0.186 32.744 32.600 -0.070 0.000 1.401 137 M HN -0.142 nan 8.290 nan 0.000 0.448 138 S N 1.220 116.930 115.700 0.016 0.000 2.425 138 S HA 0.045 4.515 4.470 0.000 0.000 0.225 138 S C 1.368 176.057 174.600 0.149 0.000 1.024 138 S CA 1.280 59.533 58.200 0.088 0.000 0.951 138 S CB -0.408 62.852 63.200 0.100 0.000 0.796 138 S HN 0.658 nan 8.310 nan 0.000 0.498 139 N N 0.831 119.598 118.700 0.112 0.000 2.300 139 N HA 0.068 4.808 4.740 0.000 0.000 0.179 139 N C 1.655 177.199 175.510 0.056 0.000 1.016 139 N CA 0.708 53.852 53.050 0.158 0.000 0.876 139 N CB 0.128 38.664 38.487 0.083 0.000 0.979 139 N HN 0.276 nan 8.380 nan 0.000 0.432 140 K N -1.126 119.283 120.400 0.015 0.000 2.313 140 K HA 0.227 4.547 4.320 0.000 0.000 0.197 140 K C 0.949 177.534 176.600 -0.025 0.000 1.061 140 K CA 0.660 56.943 56.287 -0.007 0.000 0.980 140 K CB 0.909 33.405 32.500 -0.006 0.000 0.888 140 K HN 0.203 nan 8.250 nan 0.000 0.502 141 G N 1.670 110.456 108.800 -0.023 0.000 2.218 141 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 141 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 141 G C 0.012 174.879 174.900 -0.055 0.000 0.994 141 G CA 0.017 45.099 45.100 -0.029 0.000 0.637 141 G HN 0.283 nan 8.290 nan 0.000 0.505 142 I N -0.409 120.104 120.570 -0.094 0.000 2.800 142 I HA 0.597 4.767 4.170 0.000 0.000 0.294 142 I C -2.191 173.790 176.117 -0.227 0.000 1.538 142 I CA -0.862 60.319 61.300 -0.197 0.000 1.010 142 I CB 2.116 39.933 38.000 -0.305 0.000 1.381 142 I HN 0.035 nan 8.210 nan 0.000 0.462 143 E N 4.745 124.794 120.200 -0.251 0.000 2.260 143 E HA 0.441 4.791 4.350 0.000 0.000 0.266 143 E C -2.135 174.391 176.600 -0.123 0.000 0.887 143 E CA -0.299 56.012 56.400 -0.148 0.000 0.777 143 E CB 1.162 30.831 29.700 -0.052 0.000 1.205 143 E HN 0.397 nan 8.360 nan 0.000 0.414 144 Y N 3.191 123.596 120.300 0.175 0.000 2.334 144 Y HA 0.575 5.125 4.550 0.000 0.000 0.328 144 Y C -0.187 175.946 175.900 0.388 0.000 1.130 144 Y CA -0.697 57.522 58.100 0.198 0.000 1.163 144 Y CB 0.964 39.538 38.460 0.189 0.000 1.207 144 Y HN 0.528 nan 8.280 nan 0.000 0.471 145 W N 3.614 125.160 121.300 0.410 0.000 3.032 145 W HA 0.431 5.091 4.660 0.000 0.000 0.335 145 W C -2.021 174.617 176.519 0.198 0.000 1.154 145 W CA -1.738 55.821 57.345 0.357 0.000 1.204 145 W CB 0.344 30.020 29.460 0.360 0.000 1.416 145 W HN 0.558 nan 8.180 nan 0.000 0.521 146 H N 4.862 124.102 119.070 0.283 0.000 2.511 146 H HA 0.452 5.008 4.556 0.000 0.000 0.328 146 H C -2.462 172.888 175.328 0.037 0.000 1.044 146 H CA -2.219 53.777 56.048 -0.086 0.000 1.212 146 H CB 2.371 31.701 29.762 -0.721 0.000 1.428 146 H HN 0.187 nan 8.280 nan 0.000 0.483 147 P HA 0.205 nan 4.420 nan 0.000 0.285 147 P C -1.217 175.805 177.300 -0.463 0.000 1.259 147 P CA -0.180 62.660 63.100 -0.434 0.000 0.794 147 P CB 0.593 32.102 31.700 -0.318 0.000 0.940 148 F N 0.624 120.319 119.950 -0.426 0.000 2.678 148 F HA 0.512 5.039 4.527 0.000 0.000 0.308 148 F C -1.574 174.211 175.800 -0.025 0.000 1.118 148 F CA -1.625 56.383 58.000 0.013 0.000 0.959 148 F CB 1.021 40.092 39.000 0.119 0.000 1.305 148 F HN 0.176 nan 8.300 nan 0.000 0.443 149 V N 2.477 122.420 119.914 0.048 0.000 2.498 149 V HA 0.512 4.632 4.120 0.000 0.000 0.279 149 V C 0.183 176.165 176.094 -0.188 0.000 1.048 149 V CA 0.930 63.179 62.300 -0.084 0.000 0.967 149 V CB 0.503 32.409 31.823 0.138 0.000 0.988 149 V HN 1.155 nan 8.190 nan 0.000 0.473 150 D N 3.691 123.922 120.400 -0.282 0.000 2.361 150 D HA 0.425 5.065 4.640 0.000 0.000 0.239 150 D C 1.205 177.486 176.300 -0.031 0.000 1.200 150 D CA 0.377 54.252 54.000 -0.208 0.000 0.915 150 D CB 0.457 41.138 40.800 -0.199 0.000 1.170 150 D HN 1.129 nan 8.370 nan 0.000 0.444 151 E N -1.298 118.908 120.200 0.010 0.000 2.204 151 E HA 0.095 4.445 4.350 0.000 0.000 0.195 151 E C 2.112 178.728 176.600 0.027 0.000 0.990 151 E CA 1.938 58.361 56.400 0.037 0.000 0.821 151 E CB -1.146 28.583 29.700 0.047 0.000 0.750 151 E HN 0.911 nan 8.360 nan 0.000 0.477 152 E N -0.857 119.352 120.200 0.015 0.000 2.481 152 E HA 0.361 4.711 4.350 0.000 0.000 0.195 152 E C 1.930 178.554 176.600 0.041 0.000 1.047 152 E CA 1.143 57.557 56.400 0.024 0.000 0.867 152 E CB -0.587 29.125 29.700 0.019 0.000 0.858 152 E HN 1.506 nan 8.360 nan 0.000 0.513 153 G N -0.297 108.530 108.800 0.045 0.000 2.176 153 G HA2 -0.185 3.775 3.960 0.000 0.000 0.232 153 G HA3 -0.185 3.775 3.960 0.000 0.000 0.232 153 G C 0.273 175.274 174.900 0.168 0.000 0.986 153 G CA 0.254 45.408 45.100 0.090 0.000 0.643 153 G HN 0.390 nan 8.290 nan 0.000 0.522 154 E N -0.570 119.692 120.200 0.103 0.000 2.314 154 E HA 0.550 4.900 4.350 0.000 0.000 0.262 154 E C -0.241 176.329 176.600 -0.051 0.000 1.093 154 E CA -0.917 55.561 56.400 0.130 0.000 0.908 154 E CB 0.952 30.704 29.700 0.087 0.000 1.091 154 E HN 0.150 nan 8.360 nan 0.000 0.425 155 F N 1.709 121.430 119.950 -0.382 0.000 2.456 155 F HA 0.139 4.666 4.527 0.000 0.000 0.358 155 F C 0.195 175.820 175.800 -0.290 0.000 1.095 155 F CA 0.418 58.068 58.000 -0.583 0.000 1.216 155 F CB 0.555 39.054 39.000 -0.835 0.000 1.125 155 F HN 0.139 nan 8.300 nan 0.000 0.549 156 D N 3.877 123.656 120.400 -1.034 0.000 2.596 156 D HA 0.346 4.986 4.640 0.000 0.000 0.234 156 D C -1.709 174.150 176.300 -0.735 0.000 1.181 156 D CA -0.186 53.305 54.000 -0.848 0.000 0.856 156 D CB 1.837 42.054 40.800 -0.971 0.000 1.498 156 D HN 0.421 nan 8.370 nan 0.000 0.446 157 Y N -0.967 119.149 120.300 -0.305 0.000 2.470 157 Y HA 0.744 5.294 4.550 0.000 0.000 0.341 157 Y C -1.457 174.441 175.900 -0.004 0.000 1.021 157 Y CA -1.030 56.984 58.100 -0.144 0.000 1.025 157 Y CB 1.235 39.542 38.460 -0.254 0.000 1.266 157 Y HN 0.042 nan 8.280 nan 0.000 0.448 158 V N 4.665 124.685 119.914 0.177 0.000 2.841 158 V HA 0.356 4.476 4.120 0.000 0.000 0.310 158 V C -0.289 175.979 176.094 0.290 0.000 1.090 158 V CA -1.083 61.310 62.300 0.155 0.000 0.930 158 V CB 2.495 34.412 31.823 0.157 0.000 1.014 158 V HN 0.923 nan 8.190 nan 0.000 0.425 159 I N 3.256 123.994 120.570 0.280 0.000 2.618 159 I HA 0.173 4.343 4.170 0.000 0.000 0.284 159 I C -0.941 175.440 176.117 0.440 0.000 1.146 159 I CA 0.415 61.975 61.300 0.432 0.000 1.425 159 I CB 0.287 38.474 38.000 0.310 0.000 1.383 159 I HN 0.561 nan 8.210 nan 0.000 0.562 160 F N 9.326 129.448 119.950 0.287 0.000 2.363 160 F HA 0.430 4.957 4.527 0.000 0.000 0.366 160 F C -2.041 173.881 175.800 0.203 0.000 1.083 160 F CA -2.661 55.458 58.000 0.198 0.000 1.176 160 F CB 0.437 39.559 39.000 0.204 0.000 1.432 160 F HN 0.304 nan 8.300 nan 0.000 0.482 161 P HA -0.112 nan 4.420 nan 0.000 0.252 161 P C 0.439 177.840 177.300 0.168 0.000 1.147 161 P CA 0.581 63.741 63.100 0.100 0.000 0.779 161 P CB 0.618 32.317 31.700 -0.002 0.000 0.733 162 A N 4.762 127.717 122.820 0.226 0.000 2.125 162 A HA -0.204 4.116 4.320 0.000 0.000 0.219 162 A C 1.605 179.340 177.584 0.252 0.000 1.156 162 A CA 1.491 53.731 52.037 0.338 0.000 0.671 162 A CB -0.671 18.428 19.000 0.165 0.000 0.794 162 A HN 0.572 nan 8.150 nan 0.000 0.459 163 E N 0.260 120.558 120.200 0.163 0.000 2.427 163 E HA -0.049 4.301 4.350 0.000 0.000 0.196 163 E C 1.180 177.868 176.600 0.146 0.000 1.028 163 E CA 1.122 57.629 56.400 0.179 0.000 0.864 163 E CB -0.190 29.580 29.700 0.118 0.000 0.813 163 E HN 0.746 nan 8.360 nan 0.000 0.514 164 E N -0.113 120.116 120.200 0.049 0.000 2.474 164 E HA 0.117 4.467 4.350 0.000 0.000 0.195 164 E C -0.116 176.422 176.600 -0.103 0.000 1.039 164 E CA -0.058 56.305 56.400 -0.061 0.000 0.881 164 E CB 0.319 29.960 29.700 -0.097 0.000 0.970 164 E HN 0.159 nan 8.360 nan 0.000 0.486 165 M N 0.854 120.449 119.600 -0.008 0.000 2.423 165 M HA 0.430 4.910 4.480 0.000 0.000 0.335 165 M C -0.392 175.871 176.300 -0.061 0.000 1.177 165 M CA -0.627 54.667 55.300 -0.010 0.000 1.038 165 M CB 1.130 33.772 32.600 0.069 0.000 1.641 165 M HN -0.110 nan 8.290 nan 0.000 0.455 166 I N 2.033 122.550 120.570 -0.089 0.000 2.500 166 I HA 0.496 4.666 4.170 0.000 0.000 0.286 166 I C -0.962 175.132 176.117 -0.039 0.000 1.063 166 I CA -0.597 60.680 61.300 -0.038 0.000 1.062 166 I CB 2.097 40.053 38.000 -0.072 0.000 1.223 166 I HN 0.241 nan 8.210 nan 0.000 0.435 167 V N 7.019 126.929 119.914 -0.007 0.000 2.531 167 V HA 0.601 4.721 4.120 0.000 0.000 0.301 167 V C -0.601 175.500 176.094 0.011 0.000 1.034 167 V CA -0.621 61.660 62.300 -0.031 0.000 0.865 167 V CB 2.521 34.295 31.823 -0.081 0.000 0.995 167 V HN 0.420 nan 8.190 nan 0.000 0.424 168 V N 4.691 124.608 119.914 0.005 0.000 2.808 168 V HA 0.896 5.016 4.120 0.000 0.000 0.308 168 V C -0.373 175.729 176.094 0.012 0.000 1.099 168 V CA -0.296 62.014 62.300 0.015 0.000 0.920 168 V CB 1.769 33.603 31.823 0.018 0.000 1.014 168 V HN 0.983 nan 8.190 nan 0.000 0.425 240 G N 0.487 109.405 108.800 0.198 0.000 2.729 240 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 240 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 240 G C 0.361 175.347 174.900 0.143 0.000 1.252 240 G CA 0.958 46.146 45.100 0.147 0.000 0.751 240 G HN 0.463 nan 8.290 nan 0.000 0.527 241 R N 0.289 120.883 120.500 0.156 0.000 2.607 241 R HA 0.996 5.336 4.340 0.000 0.000 0.261 241 R C 0.987 177.387 176.300 0.167 0.000 1.051 241 R CA 0.639 56.813 56.100 0.123 0.000 1.110 241 R CB -0.350 30.001 30.300 0.084 0.000 1.158 241 R HN 2.044 nan 8.270 nan 0.000 0.543 242 V N 1.341 121.344 119.914 0.148 0.000 2.694 242 V HA 0.308 4.428 4.120 0.000 0.000 0.306 242 V C -1.201 175.041 176.094 0.245 0.000 1.054 242 V CA -0.741 61.653 62.300 0.157 0.000 1.161 242 V CB 0.347 32.223 31.823 0.089 0.000 0.916 242 V HN 0.862 nan 8.190 nan 0.000 0.490 243 P HA 0.267 nan 4.420 nan 0.000 0.253 243 P C -0.349 177.037 177.300 0.144 0.000 1.459 243 P CA 0.335 63.605 63.100 0.285 0.000 0.908 243 P CB -0.451 31.453 31.700 0.341 0.000 1.470 244 I N -3.434 117.167 120.570 0.052 0.000 2.785 244 I HA 0.566 4.736 4.170 0.000 0.000 0.302 244 I C -0.716 175.332 176.117 -0.114 0.000 1.069 244 I CA -1.962 59.307 61.300 -0.051 0.000 1.045 244 I CB 2.323 40.273 38.000 -0.083 0.000 1.236 244 I HN -0.374 nan 8.210 nan 0.000 0.429 245 I N 4.899 125.417 120.570 -0.086 0.000 2.354 245 I HA 0.422 4.592 4.170 0.000 0.000 0.286 245 I C -2.370 173.651 176.117 -0.160 0.000 1.007 245 I CA -1.923 59.249 61.300 -0.213 0.000 1.167 245 I CB 1.533 39.356 38.000 -0.295 0.000 1.320 245 I HN 0.373 nan 8.210 nan 0.000 0.458 246 P HA 0.235 nan 4.420 nan 0.000 0.285 246 P C -1.041 175.920 177.300 -0.565 0.000 1.259 246 P CA -0.174 62.841 63.100 -0.142 0.000 0.794 246 P CB 0.579 32.306 31.700 0.045 0.000 0.940 247 F N 2.329 122.096 119.950 -0.305 0.000 2.325 247 F HA 0.346 4.873 4.527 0.000 0.000 0.369 247 F C 1.170 176.820 175.800 -0.250 0.000 1.095 247 F CA -0.651 57.176 58.000 -0.289 0.000 1.082 247 F CB 1.415 40.186 39.000 -0.381 0.000 1.289 247 F HN -0.019 nan 8.300 nan 0.000 0.462 248 K N 1.884 122.250 120.400 -0.056 0.000 2.276 248 K HA 0.069 4.389 4.320 0.000 0.000 0.283 248 K C 0.832 177.422 176.600 -0.018 0.000 1.044 248 K CA -0.241 56.011 56.287 -0.057 0.000 0.944 248 K CB 0.976 33.448 32.500 -0.047 0.000 1.012 248 K HN 0.462 nan 8.250 nan 0.000 0.472 249 N N 2.532 121.220 118.700 -0.019 0.000 2.106 249 N HA -0.110 4.630 4.740 0.000 0.000 0.188 249 N C -0.059 175.464 175.510 0.022 0.000 1.029 249 N CA 1.470 54.525 53.050 0.008 0.000 0.848 249 N CB 0.331 38.831 38.487 0.023 0.000 1.007 249 N HN 0.572 nan 8.380 nan 0.000 0.423 250 N N -1.159 117.558 118.700 0.028 0.000 3.379 250 N HA 0.063 4.803 4.740 0.000 0.000 0.350 250 N C 0.383 175.904 175.510 0.018 0.000 1.553 250 N CA -0.425 52.645 53.050 0.033 0.000 0.712 250 N CB 0.056 38.596 38.487 0.089 0.000 1.880 250 N HN -0.130 nan 8.380 nan 0.000 0.648 251 E N 0.646 120.859 120.200 0.022 0.000 2.158 251 E HA -0.032 4.318 4.350 0.000 0.000 0.191 251 E C 0.545 177.158 176.600 0.022 0.000 0.982 251 E CA 1.348 57.758 56.400 0.016 0.000 0.823 251 E CB 0.038 29.746 29.700 0.013 0.000 0.766 251 E HN 0.499 nan 8.360 nan 0.000 0.468 252 E N -0.222 120.002 120.200 0.039 0.000 2.478 252 E HA 0.126 4.476 4.350 0.000 0.000 0.194 252 E C 0.377 176.985 176.600 0.013 0.000 1.045 252 E CA 0.280 56.699 56.400 0.031 0.000 0.868 252 E CB -0.066 29.665 29.700 0.050 0.000 0.885 252 E HN 0.176 nan 8.360 nan 0.000 0.505 253 M N -0.600 119.010 119.600 0.016 0.000 2.762 253 M HA -0.219 4.261 4.480 0.000 0.000 0.190 253 M C -0.175 176.112 176.300 -0.022 0.000 0.586 253 M CA 0.262 55.558 55.300 -0.006 0.000 0.620 253 M CB -2.188 30.404 32.600 -0.013 0.000 2.269 253 M HN 0.041 nan 8.290 nan 0.000 0.563 254 V N -2.096 117.803 119.914 -0.025 0.000 2.953 254 V HA 0.609 4.729 4.120 0.000 0.000 0.304 254 V C 1.009 177.067 176.094 -0.059 0.000 1.073 254 V CA -0.396 61.848 62.300 -0.092 0.000 1.064 254 V CB 1.695 33.391 31.823 -0.211 0.000 1.047 254 V HN 0.357 nan 8.190 nan 0.000 0.478 255 S N 0.518 116.151 115.700 -0.111 0.000 2.589 255 S HA 0.056 4.526 4.470 0.000 0.000 0.265 255 S C 0.840 175.417 174.600 -0.039 0.000 1.342 255 S CA 0.376 58.541 58.200 -0.058 0.000 1.005 255 S CB 0.502 63.634 63.200 -0.113 0.000 0.909 255 S HN 0.903 nan 8.310 nan 0.000 0.555 256 D N 1.487 121.963 120.400 0.126 0.000 2.149 256 D HA -0.102 4.538 4.640 0.000 0.000 0.198 256 D C 1.729 177.924 176.300 -0.175 0.000 0.990 256 D CA 1.064 55.212 54.000 0.247 0.000 0.839 256 D CB -0.268 40.759 40.800 0.379 0.000 0.948 256 D HN 0.440 nan 8.370 nan 0.000 0.460 257 L N 0.939 121.931 121.223 -0.386 0.000 2.211 257 L HA -0.265 4.075 4.340 0.000 0.000 0.216 257 L C 1.844 178.192 176.870 -0.870 0.000 1.092 257 L CA 1.656 55.965 54.840 -0.884 0.000 0.767 257 L CB -0.354 41.218 42.059 -0.812 0.000 0.894 257 L HN -0.133 nan 8.230 nan 0.000 0.437 258 K N -0.362 119.598 120.400 -0.733 0.000 2.103 258 K HA -0.172 4.148 4.320 0.000 0.000 0.207 258 K C 1.439 177.594 176.600 -0.742 0.000 1.048 258 K CA 1.982 57.787 56.287 -0.803 0.000 0.930 258 K CB -0.442 31.435 32.500 -1.039 0.000 0.716 258 K HN 0.457 nan 8.250 nan 0.000 0.444 259 F N -0.614 119.136 119.950 -0.333 0.000 2.732 259 F HA 0.161 4.688 4.527 0.000 0.000 0.303 259 F C 0.294 176.061 175.800 -0.054 0.000 1.110 259 F CA -0.330 57.576 58.000 -0.156 0.000 1.355 259 F CB 0.071 39.032 39.000 -0.066 0.000 1.081 259 F HN 0.113 nan 8.300 nan 0.000 0.565 260 Y N -2.662 117.663 120.300 0.041 0.000 2.954 260 Y HA 0.369 4.919 4.550 0.000 0.000 0.267 260 Y C 1.238 177.126 175.900 -0.019 0.000 1.093 260 Y CA -1.355 56.749 58.100 0.007 0.000 1.257 260 Y CB -1.243 37.218 38.460 0.001 0.000 1.317 260 Y HN -0.110 nan 8.280 nan 0.000 0.587 261 K N 1.342 121.657 120.400 -0.143 0.000 2.097 261 K HA -0.164 4.156 4.320 0.000 0.000 0.206 261 K C 0.764 177.370 176.600 0.011 0.000 1.049 261 K CA 1.991 58.188 56.287 -0.150 0.000 0.933 261 K CB -0.084 32.191 32.500 -0.376 0.000 0.717 261 K HN 0.322 nan 8.250 nan 0.000 0.442 262 D N 1.176 121.581 120.400 0.008 0.000 2.126 262 D HA -0.211 4.429 4.640 0.000 0.000 0.190 262 D C 2.000 178.362 176.300 0.105 0.000 1.001 262 D CA 1.226 55.255 54.000 0.050 0.000 0.841 262 D CB -0.200 40.618 40.800 0.030 0.000 0.949 262 D HN 0.232 nan 8.370 nan 0.000 0.446 263 L N 0.393 121.689 121.223 0.122 0.000 1.976 263 L HA -0.136 4.204 4.340 0.000 0.000 0.209 263 L C 2.689 179.676 176.870 0.195 0.000 1.071 263 L CA 0.775 55.692 54.840 0.129 0.000 0.746 263 L CB -0.475 41.628 42.059 0.073 0.000 0.890 263 L HN 0.026 nan 8.230 nan 0.000 0.432 264 I N 0.070 120.785 120.570 0.241 0.000 2.248 264 I HA -0.346 3.824 4.170 0.000 0.000 0.248 264 I C 2.165 178.512 176.117 0.382 0.000 1.107 264 I CA 1.296 62.806 61.300 0.351 0.000 1.373 264 I CB -0.491 37.798 38.000 0.482 0.000 1.055 264 I HN 0.331 nan 8.210 nan 0.000 0.418 265 D N 0.797 121.385 120.400 0.313 0.000 2.097 265 D HA -0.150 4.490 4.640 0.000 0.000 0.195 265 D C 1.929 178.364 176.300 0.224 0.000 0.989 265 D CA 1.200 55.361 54.000 0.268 0.000 0.827 265 D CB -0.483 40.438 40.800 0.202 0.000 0.966 265 D HN 0.271 nan 8.370 nan 0.000 0.456 266 N N 0.036 118.851 118.700 0.193 0.000 2.069 266 N HA -0.193 4.547 4.740 0.000 0.000 0.191 266 N C 1.748 177.367 175.510 0.181 0.000 1.031 266 N CA 0.683 53.826 53.050 0.154 0.000 0.852 266 N CB -0.711 37.849 38.487 0.122 0.000 1.018 266 N HN 0.313 nan 8.380 nan 0.000 0.423 267 Y N 1.542 121.911 120.300 0.113 0.000 2.128 267 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 267 Y C 1.648 177.643 175.900 0.158 0.000 1.154 267 Y CA 1.681 59.844 58.100 0.106 0.000 1.149 267 Y CB -0.072 38.461 38.460 0.122 0.000 0.976 267 Y HN 0.052 nan 8.280 nan 0.000 0.505 268 D N -1.075 119.597 120.400 0.453 0.000 2.144 268 D HA -0.140 4.500 4.640 0.000 0.000 0.200 268 D C 2.319 178.750 176.300 0.218 0.000 0.978 268 D CA 1.532 55.775 54.000 0.405 0.000 0.833 268 D CB -0.327 40.662 40.800 0.315 0.000 0.961 268 D HN 0.269 nan 8.370 nan 0.000 0.470 269 S N 0.359 116.158 115.700 0.165 0.000 2.356 269 S HA -0.073 4.397 4.470 0.000 0.000 0.223 269 S C 2.189 176.833 174.600 0.074 0.000 1.032 269 S CA 0.483 58.745 58.200 0.104 0.000 1.005 269 S CB -0.130 63.124 63.200 0.090 0.000 0.867 269 S HN 0.244 nan 8.310 nan 0.000 0.449 270 I N 1.716 122.315 120.570 0.049 0.000 2.113 270 I HA -0.221 3.949 4.170 0.000 0.000 0.238 270 I C 2.591 178.719 176.117 0.018 0.000 1.070 270 I CA 1.454 62.756 61.300 0.004 0.000 1.332 270 I CB -1.007 36.955 38.000 -0.064 0.000 1.044 270 I HN 0.320 nan 8.210 nan 0.000 0.402 271 T N 0.057 114.628 114.554 0.028 0.000 2.665 271 T HA -0.193 4.157 4.350 0.000 0.000 0.268 271 T C 2.014 176.771 174.700 0.095 0.000 1.035 271 T CA 1.948 64.097 62.100 0.081 0.000 1.151 271 T CB -0.412 68.599 68.868 0.237 0.000 0.862 271 T HN 0.279 nan 8.240 nan 0.000 0.438 272 S N 1.324 117.080 115.700 0.094 0.000 2.383 272 S HA -0.064 4.406 4.470 0.000 0.000 0.227 272 S C 2.517 177.156 174.600 0.065 0.000 1.026 272 S CA 0.932 59.173 58.200 0.068 0.000 0.981 272 S CB -0.391 62.843 63.200 0.057 0.000 0.818 272 S HN 0.449 nan 8.310 nan 0.000 0.472 273 S N 1.400 117.136 115.700 0.060 0.000 2.368 273 S HA -0.100 4.370 4.470 0.000 0.000 0.225 273 S C 2.140 176.774 174.600 0.057 0.000 1.030 273 S CA 1.520 59.750 58.200 0.050 0.000 0.999 273 S CB -0.651 62.572 63.200 0.037 0.000 0.844 273 S HN 0.590 nan 8.310 nan 0.000 0.459 274 T N 2.633 117.230 114.554 0.071 0.000 2.746 274 T HA -0.027 4.323 4.350 0.000 0.000 0.267 274 T C 1.862 176.691 174.700 0.215 0.000 1.039 274 T CA 1.048 63.212 62.100 0.106 0.000 1.142 274 T CB -0.263 68.685 68.868 0.132 0.000 0.866 274 T HN 0.227 nan 8.240 nan 0.000 0.444 275 M N 1.431 121.150 119.600 0.198 0.000 2.108 275 M HA -0.116 4.364 4.480 0.000 0.000 0.261 275 M C 1.837 178.243 176.300 0.177 0.000 1.066 275 M CA 1.479 56.900 55.300 0.202 0.000 1.107 275 M CB -1.121 31.532 32.600 0.088 0.000 1.356 275 M HN 0.181 nan 8.290 nan 0.000 0.406 276 D N 0.102 120.569 120.400 0.111 0.000 2.104 276 D HA -0.107 4.533 4.640 0.000 0.000 0.194 276 D C 2.108 178.462 176.300 0.090 0.000 0.994 276 D CA 1.372 55.422 54.000 0.083 0.000 0.830 276 D CB -0.278 40.554 40.800 0.054 0.000 0.959 276 D HN 0.216 nan 8.370 nan 0.000 0.452 277 S N -0.322 115.418 115.700 0.067 0.000 2.383 277 S HA -0.127 4.343 4.470 0.000 0.000 0.229 277 S C 1.806 176.407 174.600 0.002 0.000 1.030 277 S CA 0.600 58.801 58.200 0.003 0.000 1.002 277 S CB -0.394 62.753 63.200 -0.089 0.000 0.829 277 S HN 0.235 nan 8.310 nan 0.000 0.467 278 F N 1.112 121.076 119.950 0.024 0.000 2.216 278 F HA -0.085 4.442 4.527 0.000 0.000 0.300 278 F C 2.802 178.651 175.800 0.081 0.000 1.085 278 F CA 0.999 59.015 58.000 0.026 0.000 1.326 278 F CB -0.256 38.739 39.000 -0.008 0.000 1.027 278 F HN 0.160 nan 8.300 nan 0.000 0.497 279 S N -0.243 115.600 115.700 0.238 0.000 2.345 279 S HA -0.156 4.314 4.470 0.000 0.000 0.219 279 S C 1.700 176.373 174.600 0.121 0.000 1.031 279 S CA 1.393 59.684 58.200 0.152 0.000 0.984 279 S CB -0.298 62.961 63.200 0.098 0.000 0.874 279 S HN 0.269 nan 8.310 nan 0.000 0.451 280 D N 0.578 121.038 120.400 0.100 0.000 2.263 280 D HA -0.075 4.565 4.640 0.000 0.000 0.208 280 D C 1.446 177.786 176.300 0.067 0.000 0.971 280 D CA 0.543 54.579 54.000 0.060 0.000 0.867 280 D CB -0.410 40.415 40.800 0.041 0.000 0.929 280 D HN 0.443 nan 8.370 nan 0.000 0.492 281 F N 1.801 121.732 119.950 -0.032 0.000 2.269 281 F HA -0.188 4.339 4.527 0.000 0.000 0.301 281 F C 2.149 177.929 175.800 -0.033 0.000 1.082 281 F CA 1.130 59.099 58.000 -0.051 0.000 1.360 281 F CB 0.120 39.076 39.000 -0.073 0.000 1.041 281 F HN -0.173 nan 8.300 nan 0.000 0.512 282 Q N -0.133 119.683 119.800 0.026 0.000 2.119 282 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 282 Q C 0.701 176.630 176.000 -0.117 0.000 0.972 282 Q CA 0.899 56.678 55.803 -0.041 0.000 0.847 282 Q CB -0.514 28.250 28.738 0.043 0.000 0.903 282 Q HN 0.417 nan 8.270 nan 0.000 0.433 283 Q N 1.215 120.957 119.800 -0.097 0.000 2.472 283 Q HA 0.232 4.572 4.340 0.000 0.000 0.227 283 Q C -0.433 175.467 176.000 -0.166 0.000 1.156 283 Q CA -0.148 55.596 55.803 -0.099 0.000 0.924 283 Q CB -0.005 28.701 28.738 -0.053 0.000 1.354 283 Q HN 0.293 nan 8.270 nan 0.000 0.525 284 I N 1.383 121.817 120.570 -0.228 0.000 2.588 284 I HA 0.056 4.226 4.170 0.000 0.000 0.283 284 I C 0.285 176.173 176.117 -0.382 0.000 1.119 284 I CA -0.236 60.843 61.300 -0.369 0.000 1.419 284 I CB 0.684 38.389 38.000 -0.492 0.000 1.394 284 I HN 0.038 nan 8.210 nan 0.000 0.562 285 V N 7.207 126.895 119.914 -0.376 0.000 2.384 285 V HA 0.290 4.410 4.120 0.000 0.000 0.287 285 V C -0.644 175.276 176.094 -0.289 0.000 1.020 285 V CA -0.541 61.618 62.300 -0.235 0.000 0.850 285 V CB 0.881 32.630 31.823 -0.124 0.000 0.987 285 V HN 0.377 nan 8.190 nan 0.000 0.436 286 Y N 3.436 123.722 120.300 -0.022 0.000 2.320 286 Y HA 0.518 5.068 4.550 0.000 0.000 0.334 286 Y C 0.253 176.115 175.900 -0.064 0.000 1.055 286 Y CA -0.737 57.353 58.100 -0.016 0.000 1.143 286 Y CB 1.581 40.075 38.460 0.057 0.000 1.193 286 Y HN 0.318 nan 8.280 nan 0.000 0.477 287 V N 5.892 125.858 119.914 0.087 0.000 2.328 287 V HA 0.256 4.376 4.120 0.000 0.000 0.278 287 V C -0.281 175.822 176.094 0.014 0.000 1.021 287 V CA -0.732 61.579 62.300 0.018 0.000 0.838 287 V CB 0.786 32.612 31.823 0.006 0.000 0.999 287 V HN 0.598 nan 8.190 nan 0.000 0.447 288 L N 5.789 126.980 121.223 -0.053 0.000 2.272 288 L HA 0.512 4.853 4.340 0.000 0.000 0.284 288 L C 0.590 177.455 176.870 -0.009 0.000 1.045 288 L CA -0.229 54.569 54.840 -0.070 0.000 0.842 288 L CB 0.757 42.646 42.059 -0.284 0.000 1.224 288 L HN 0.688 nan 8.230 nan 0.000 0.430 289 K N 1.535 121.957 120.400 0.036 0.000 2.211 289 K HA 0.515 4.835 4.320 0.000 0.000 0.275 289 K C 0.719 177.363 176.600 0.073 0.000 1.024 289 K CA 0.198 56.512 56.287 0.044 0.000 0.887 289 K CB 0.516 33.038 32.500 0.037 0.000 1.084 289 K HN 0.781 nan 8.250 nan 0.000 0.463 290 N N 1.058 119.797 118.700 0.066 0.000 2.650 290 N HA -0.174 4.566 4.740 0.000 0.000 0.272 290 N C -0.119 175.456 175.510 0.108 0.000 1.058 290 N CA 1.219 54.309 53.050 0.068 0.000 0.765 290 N CB -2.117 36.394 38.487 0.040 0.000 0.902 290 N HN 1.276 nan 8.380 nan 0.000 0.551 291 Y N 0.137 120.430 120.300 -0.012 0.000 2.497 291 Y HA 0.364 4.914 4.550 0.000 0.000 0.334 291 Y C 1.279 177.180 175.900 0.003 0.000 1.199 291 Y CA 0.379 58.474 58.100 -0.007 0.000 1.425 291 Y CB 0.948 39.386 38.460 -0.038 0.000 1.291 291 Y HN 0.560 nan 8.280 nan 0.000 0.562 292 D N 2.856 122.977 120.400 -0.464 0.000 2.120 292 D HA 0.047 4.687 4.640 0.000 0.000 0.202 292 D C 0.711 176.668 176.300 -0.572 0.000 0.972 292 D CA 1.156 54.909 54.000 -0.412 0.000 0.837 292 D CB -0.263 40.400 40.800 -0.228 0.000 0.989 292 D HN 0.762 nan 8.370 nan 0.000 0.469 293 G N -1.197 106.980 108.800 -1.037 0.000 2.406 293 G HA2 0.382 4.342 3.960 0.000 0.000 0.251 293 G HA3 0.382 4.342 3.960 0.000 0.000 0.251 293 G C 0.724 175.394 174.900 -0.384 0.000 1.271 293 G CA 0.363 45.105 45.100 -0.597 0.000 0.859 293 G HN 0.356 nan 8.290 nan 0.000 0.540 294 E N 1.027 121.144 120.200 -0.140 0.000 2.076 294 E HA 0.011 4.361 4.350 0.000 0.000 0.190 294 E C 1.531 178.159 176.600 0.046 0.000 0.979 294 E CA 0.903 57.283 56.400 -0.034 0.000 0.807 294 E CB -1.191 28.492 29.700 -0.027 0.000 0.761 294 E HN 1.062 nan 8.360 nan 0.000 0.454 295 N N 1.930 120.664 118.700 0.057 0.000 2.513 295 N HA 0.305 5.045 4.740 0.000 0.000 0.268 295 N C -1.399 174.216 175.510 0.175 0.000 1.180 295 N CA -0.570 52.536 53.050 0.094 0.000 0.948 295 N CB 0.309 38.840 38.487 0.074 0.000 1.083 295 N HN 0.167 nan 8.380 nan 0.000 0.455 296 P HA 0.049 nan 4.420 nan 0.000 0.221 296 P C 1.910 179.309 177.300 0.164 0.000 1.155 296 P CA 1.554 64.739 63.100 0.142 0.000 0.812 296 P CB 0.115 31.860 31.700 0.075 0.000 0.801 297 K N 0.559 121.037 120.400 0.129 0.000 2.032 297 K HA -0.207 4.113 4.320 0.000 0.000 0.209 297 K C 2.274 178.961 176.600 0.145 0.000 1.048 297 K CA 2.392 58.751 56.287 0.119 0.000 0.927 297 K CB -2.082 30.469 32.500 0.084 0.000 0.712 297 K HN 0.330 nan 8.250 nan 0.000 0.441 298 E N 0.156 120.452 120.200 0.160 0.000 2.097 298 E HA -0.184 4.166 4.350 0.000 0.000 0.196 298 E C 1.869 178.593 176.600 0.207 0.000 1.000 298 E CA 1.672 58.172 56.400 0.166 0.000 0.804 298 E CB -0.894 28.901 29.700 0.157 0.000 0.740 298 E HN 0.749 nan 8.360 nan 0.000 0.454 299 F N 2.121 122.149 119.950 0.130 0.000 2.031 299 F HA -0.177 4.350 4.527 0.000 0.000 0.295 299 F C 2.692 178.484 175.800 -0.014 0.000 1.133 299 F CA 3.033 61.065 58.000 0.054 0.000 1.188 299 F CB -0.552 38.389 39.000 -0.099 0.000 0.974 299 F HN 0.227 nan 8.300 nan 0.000 0.473 300 T N 0.148 114.726 114.554 0.041 0.000 2.881 300 T HA -0.055 4.295 4.350 0.000 0.000 0.270 300 T C 2.050 176.674 174.700 -0.127 0.000 1.068 300 T CA 1.036 63.080 62.100 -0.094 0.000 1.131 300 T CB -0.841 68.085 68.868 0.097 0.000 0.871 300 T HN 0.383 nan 8.240 nan 0.000 0.479 301 A N 1.856 124.675 122.820 -0.002 0.000 1.878 301 A HA 0.080 4.400 4.320 0.000 0.000 0.213 301 A C 2.200 179.846 177.584 0.103 0.000 1.192 301 A CA 1.061 53.174 52.037 0.126 0.000 0.619 301 A CB -0.825 18.286 19.000 0.185 0.000 0.837 301 A HN 0.525 nan 8.150 nan 0.000 0.446 302 N N -0.731 117.990 118.700 0.035 0.000 2.289 302 N HA -0.141 4.599 4.740 0.000 0.000 0.184 302 N C 1.646 177.133 175.510 -0.038 0.000 1.016 302 N CA 1.193 54.282 53.050 0.066 0.000 0.872 302 N CB -0.080 38.428 38.487 0.035 0.000 0.973 302 N HN 0.432 nan 8.380 nan 0.000 0.433 303 L N 0.441 121.501 121.223 -0.272 0.000 2.202 303 L HA 0.102 4.442 4.340 0.000 0.000 0.205 303 L C 2.034 178.738 176.870 -0.278 0.000 1.083 303 L CA 1.244 55.868 54.840 -0.359 0.000 0.790 303 L CB -0.171 41.450 42.059 -0.731 0.000 0.942 303 L HN -0.082 nan 8.230 nan 0.000 0.452 304 R N -2.246 118.068 120.500 -0.309 0.000 2.240 304 R HA -0.016 4.324 4.340 0.000 0.000 0.203 304 R C 1.106 177.052 176.300 -0.590 0.000 1.011 304 R CA 1.163 57.004 56.100 -0.433 0.000 1.007 304 R CB 0.045 30.043 30.300 -0.504 0.000 0.911 304 R HN 0.491 nan 8.270 nan 0.000 0.468 305 Y N -2.122 118.072 120.300 -0.175 0.000 2.423 305 Y HA 0.264 4.814 4.550 0.000 0.000 0.257 305 Y C 0.343 175.908 175.900 -0.560 0.000 1.087 305 Y CA -0.484 57.425 58.100 -0.317 0.000 1.258 305 Y CB 0.773 39.040 38.460 -0.322 0.000 1.237 305 Y HN -0.018 nan 8.280 nan 0.000 0.517 306 H N -1.837 117.261 119.070 0.047 0.000 2.855 306 H HA 0.448 5.004 4.556 0.000 0.000 0.363 306 H C 0.652 175.956 175.328 -0.040 0.000 1.185 306 H CA 0.241 56.295 56.048 0.009 0.000 1.174 306 H CB 1.602 31.371 29.762 0.012 0.000 1.857 306 H HN 0.064 nan 8.280 nan 0.000 0.565 307 S N 0.847 116.607 115.700 0.100 0.000 2.607 307 S HA 0.171 4.641 4.470 0.000 0.000 0.224 307 S C 0.866 175.470 174.600 0.006 0.000 0.969 307 S CA 0.202 58.418 58.200 0.026 0.000 0.927 307 S CB -0.127 63.091 63.200 0.030 0.000 0.772 307 S HN 0.229 nan 8.310 nan 0.000 0.533 308 V N 1.656 121.583 119.914 0.022 0.000 2.539 308 V HA 0.569 4.689 4.120 0.000 0.000 0.292 308 V C -0.277 175.800 176.094 -0.029 0.000 1.045 308 V CA -0.717 61.586 62.300 0.004 0.000 0.945 308 V CB 1.380 33.208 31.823 0.008 0.000 0.993 308 V HN 0.378 nan 8.190 nan 0.000 0.464 309 I N 3.309 123.881 120.570 0.002 0.000 2.418 309 I HA 0.536 4.706 4.170 0.000 0.000 0.287 309 I C 0.303 176.490 176.117 0.116 0.000 1.008 309 I CA -0.553 60.785 61.300 0.063 0.000 1.104 309 I CB 1.736 39.779 38.000 0.072 0.000 1.264 309 I HN 0.744 nan 8.210 nan 0.000 0.438 310 K N 5.633 126.128 120.400 0.158 0.000 2.227 310 K HA 0.754 5.074 4.320 0.000 0.000 0.280 310 K C -0.962 175.712 176.600 0.123 0.000 1.041 310 K CA -0.365 55.980 56.287 0.097 0.000 0.905 310 K CB 1.566 34.085 32.500 0.032 0.000 1.068 310 K HN 0.407 nan 8.250 nan 0.000 0.470 311 V N 2.292 122.255 119.914 0.082 0.000 2.638 311 V HA 0.618 4.738 4.120 0.000 0.000 0.306 311 V C 0.146 176.256 176.094 0.026 0.000 1.052 311 V CA -0.255 62.093 62.300 0.081 0.000 0.885 311 V CB 1.966 33.861 31.823 0.121 0.000 0.999 311 V HN 1.175 nan 8.190 nan 0.000 0.424 312 S N 3.079 118.780 115.700 0.002 0.000 2.795 312 S HA 1.001 5.471 4.470 0.000 0.000 0.308 312 S C 0.505 175.108 174.600 0.005 0.000 1.098 312 S CA 0.120 58.316 58.200 -0.006 0.000 0.934 312 S CB 1.578 64.760 63.200 -0.031 0.000 1.300 312 S HN 2.244 nan 8.310 nan 0.000 0.566 313 G N 0.818 109.618 108.800 -0.000 0.000 2.527 313 G HA2 -0.202 3.758 3.960 0.000 0.000 0.268 313 G HA3 -0.202 3.758 3.960 0.000 0.000 0.268 313 G C -0.414 174.492 174.900 0.010 0.000 1.175 313 G CA 0.422 45.525 45.100 0.005 0.000 0.962 313 G HN 0.790 nan 8.290 nan 0.000 0.560 314 D N 1.669 122.078 120.400 0.014 0.000 2.501 314 D HA 0.365 5.005 4.640 0.000 0.000 0.224 314 D C 1.391 177.705 176.300 0.023 0.000 1.202 314 D CA 0.785 54.795 54.000 0.016 0.000 0.829 314 D CB 0.274 41.081 40.800 0.013 0.000 1.023 314 D HN 0.652 nan 8.370 nan 0.000 0.499 315 G N 0.022 108.840 108.800 0.030 0.000 2.485 315 G HA2 0.536 4.496 3.960 0.000 0.000 0.260 315 G HA3 0.536 4.496 3.960 0.000 0.000 0.260 315 G C 0.418 175.347 174.900 0.048 0.000 1.459 315 G CA 0.294 45.418 45.100 0.041 0.000 1.060 315 G HN 0.291 nan 8.290 nan 0.000 0.546 316 G N -3.324 105.513 108.800 0.062 0.000 2.325 316 G HA2 0.487 4.447 3.960 0.000 0.000 0.295 316 G HA3 0.487 4.447 3.960 0.000 0.000 0.295 316 G C -2.049 172.900 174.900 0.081 0.000 1.274 316 G CA 0.009 45.150 45.100 0.069 0.000 0.857 316 G HN 1.165 nan 8.290 nan 0.000 0.499 317 V N 1.420 121.386 119.914 0.088 0.000 2.525 317 V HA 0.492 4.612 4.120 0.000 0.000 0.299 317 V C -1.185 174.967 176.094 0.095 0.000 1.034 317 V CA -0.910 61.455 62.300 0.109 0.000 0.863 317 V CB 1.630 33.548 31.823 0.159 0.000 0.999 317 V HN 0.662 nan 8.190 nan 0.000 0.423 318 D N 2.614 123.059 120.400 0.075 0.000 2.181 318 D HA 0.558 5.198 4.640 0.000 0.000 0.248 318 D C 0.067 176.387 176.300 0.033 0.000 1.020 318 D CA -0.069 53.958 54.000 0.044 0.000 0.891 318 D CB 2.526 43.339 40.800 0.020 0.000 1.187 318 D HN 0.672 nan 8.370 nan 0.000 0.443 319 T N -1.089 113.451 114.554 -0.023 0.000 2.855 319 T HA 0.637 4.987 4.350 0.000 0.000 0.281 319 T C -0.082 174.543 174.700 -0.125 0.000 1.007 319 T CA -0.883 61.139 62.100 -0.129 0.000 1.009 319 T CB 0.913 69.659 68.868 -0.204 0.000 0.983 319 T HN 0.171 nan 8.240 nan 0.000 0.455 320 L N 2.608 123.735 121.223 -0.160 0.000 2.305 320 L HA 0.629 4.969 4.340 0.000 0.000 0.284 320 L C 0.420 177.190 176.870 -0.166 0.000 1.013 320 L CA -0.870 53.897 54.840 -0.122 0.000 0.819 320 L CB 1.619 43.625 42.059 -0.088 0.000 1.227 320 L HN 0.596 nan 8.230 nan 0.000 0.417 321 R N 1.780 122.200 120.500 -0.133 0.000 2.670 321 R HA 0.705 5.045 4.340 0.000 0.000 0.289 321 R C -0.399 175.875 176.300 -0.043 0.000 0.965 321 R CA -0.608 55.391 56.100 -0.168 0.000 0.899 321 R CB 2.135 32.289 30.300 -0.243 0.000 1.173 321 R HN 0.748 nan 8.270 nan 0.000 0.456 322 A N 2.271 125.088 122.820 -0.006 0.000 2.531 322 A HA 0.003 4.323 4.320 0.000 0.000 0.236 322 A C -0.140 177.534 177.584 0.149 0.000 1.062 322 A CA 0.301 52.384 52.037 0.075 0.000 0.760 322 A CB 0.202 19.256 19.000 0.091 0.000 0.995 322 A HN 0.775 nan 8.150 nan 0.000 0.501 323 E N 1.170 121.400 120.200 0.051 0.000 2.249 323 E HA 0.463 4.813 4.350 0.000 0.000 0.280 323 E C -0.997 175.560 176.600 -0.072 0.000 1.016 323 E CA -0.350 56.052 56.400 0.004 0.000 0.830 323 E CB 0.600 30.292 29.700 -0.014 0.000 1.081 323 E HN 0.566 nan 8.360 nan 0.000 0.395 324 I N 6.230 126.686 120.570 -0.189 0.000 2.330 324 I HA 0.219 4.389 4.170 0.000 0.000 0.289 324 I C -1.760 174.219 176.117 -0.230 0.000 1.001 324 I CA -1.927 59.183 61.300 -0.317 0.000 1.193 324 I CB 1.376 38.971 38.000 -0.674 0.000 1.345 324 I HN 0.380 nan 8.210 nan 0.000 0.461 325 P HA 0.115 nan 4.420 nan 0.000 0.226 325 P C 1.036 178.290 177.300 -0.077 0.000 1.758 325 P CA -0.052 62.992 63.100 -0.093 0.000 0.896 325 P CB 0.366 32.032 31.700 -0.056 0.000 1.784 326 V N 0.117 119.970 119.914 -0.102 0.000 2.343 326 V HA -0.213 3.907 4.120 0.000 0.000 0.247 326 V C 2.129 178.211 176.094 -0.018 0.000 1.051 326 V CA 2.012 64.290 62.300 -0.036 0.000 1.036 326 V CB -0.567 31.246 31.823 -0.016 0.000 0.654 326 V HN 0.237 nan 8.190 nan 0.000 0.451 327 D N 0.209 120.590 120.400 -0.033 0.000 2.077 327 D HA -0.102 4.538 4.640 0.000 0.000 0.197 327 D C 2.412 178.701 176.300 -0.019 0.000 0.983 327 D CA 1.861 55.849 54.000 -0.021 0.000 0.841 327 D CB -0.429 40.355 40.800 -0.025 0.000 0.992 327 D HN 0.454 nan 8.370 nan 0.000 0.450 328 S N 1.502 117.188 115.700 -0.023 0.000 2.380 328 S HA -0.249 4.221 4.470 0.000 0.000 0.229 328 S C 2.180 176.767 174.600 -0.021 0.000 1.043 328 S CA 1.607 59.795 58.200 -0.020 0.000 1.038 328 S CB -0.534 62.654 63.200 -0.021 0.000 0.872 328 S HN 0.386 nan 8.310 nan 0.000 0.456 329 A N 1.868 124.673 122.820 -0.025 0.000 1.902 329 A HA 0.181 4.501 4.320 0.000 0.000 0.217 329 A C 2.452 180.012 177.584 -0.039 0.000 1.181 329 A CA 1.761 53.779 52.037 -0.032 0.000 0.623 329 A CB -1.238 17.747 19.000 -0.024 0.000 0.818 329 A HN 0.633 nan 8.150 nan 0.000 0.443 330 A N -0.367 122.441 122.820 -0.021 0.000 1.969 330 A HA -0.105 4.215 4.320 0.000 0.000 0.218 330 A C 2.073 179.652 177.584 -0.009 0.000 1.169 330 A CA 1.976 54.005 52.037 -0.012 0.000 0.635 330 A CB -0.367 18.637 19.000 0.006 0.000 0.810 330 A HN 0.579 nan 8.150 nan 0.000 0.445 331 K N -0.296 120.098 120.400 -0.010 0.000 2.062 331 K HA -0.152 4.168 4.320 0.000 0.000 0.205 331 K C 1.960 178.556 176.600 -0.006 0.000 1.051 331 K CA 1.625 57.909 56.287 -0.005 0.000 0.941 331 K CB -0.097 32.399 32.500 -0.006 0.000 0.719 331 K HN 0.349 nan 8.250 nan 0.000 0.440 332 E N 0.800 120.990 120.200 -0.016 0.000 2.046 332 E HA -0.074 4.276 4.350 0.000 0.000 0.190 332 E C 1.845 178.433 176.600 -0.021 0.000 0.982 332 E CA 1.143 57.533 56.400 -0.017 0.000 0.800 332 E CB -0.217 29.469 29.700 -0.023 0.000 0.756 332 E HN 0.316 nan 8.360 nan 0.000 0.449 333 L N 0.688 121.875 121.223 -0.061 0.000 2.189 333 L HA -0.206 4.134 4.340 0.000 0.000 0.214 333 L C 2.530 179.421 176.870 0.035 0.000 1.097 333 L CA 1.603 56.378 54.840 -0.108 0.000 0.764 333 L CB -0.367 41.553 42.059 -0.232 0.000 0.900 333 L HN 0.326 nan 8.230 nan 0.000 0.436 334 E N 0.359 120.580 120.200 0.036 0.000 2.028 334 E HA -0.269 4.081 4.350 0.000 0.000 0.191 334 E C 2.375 179.010 176.600 0.059 0.000 0.988 334 E CA 1.105 57.542 56.400 0.063 0.000 0.799 334 E CB 0.008 29.730 29.700 0.037 0.000 0.755 334 E HN 0.279 nan 8.360 nan 0.000 0.447 335 R N 0.482 121.003 120.500 0.035 0.000 2.073 335 R HA -0.149 4.191 4.340 0.000 0.000 0.234 335 R C 2.419 178.739 176.300 0.033 0.000 1.134 335 R CA 1.737 57.852 56.100 0.025 0.000 0.952 335 R CB -0.419 29.889 30.300 0.013 0.000 0.850 335 R HN 0.256 nan 8.270 nan 0.000 0.433 336 I N 0.990 121.592 120.570 0.054 0.000 2.248 336 I HA -0.339 3.831 4.170 0.000 0.000 0.248 336 I C 2.818 178.956 176.117 0.035 0.000 1.107 336 I CA 1.486 62.828 61.300 0.071 0.000 1.373 336 I CB -0.376 37.717 38.000 0.154 0.000 1.055 336 I HN 0.417 nan 8.210 nan 0.000 0.418 337 Q N 0.463 120.319 119.800 0.094 0.000 2.119 337 Q HA -0.273 4.067 4.340 0.000 0.000 0.201 337 Q C 1.745 177.753 176.000 0.013 0.000 0.972 337 Q CA 2.159 57.958 55.803 -0.007 0.000 0.847 337 Q CB -0.024 28.828 28.738 0.191 0.000 0.903 337 Q HN 0.586 nan 8.270 nan 0.000 0.433 338 D N -0.216 120.207 120.400 0.039 0.000 2.123 338 D HA -0.165 4.475 4.640 0.000 0.000 0.200 338 D C 1.477 177.774 176.300 -0.004 0.000 0.976 338 D CA 1.411 55.428 54.000 0.029 0.000 0.831 338 D CB 0.185 40.984 40.800 -0.000 0.000 0.974 338 D HN 0.262 nan 8.370 nan 0.000 0.469 339 E N -0.358 119.821 120.200 -0.035 0.000 2.051 339 E HA -0.147 4.203 4.350 0.000 0.000 0.192 339 E C 2.040 178.560 176.600 -0.133 0.000 0.991 339 E CA 0.438 56.801 56.400 -0.062 0.000 0.799 339 E CB -0.146 29.531 29.700 -0.037 0.000 0.748 339 E HN 0.184 nan 8.360 nan 0.000 0.449 340 L N 0.411 121.508 121.223 -0.210 0.000 2.030 340 L HA -0.285 4.055 4.340 0.000 0.000 0.222 340 L C 2.073 178.594 176.870 -0.582 0.000 1.082 340 L CA 1.912 56.500 54.840 -0.420 0.000 0.785 340 L CB -0.954 40.702 42.059 -0.671 0.000 0.895 340 L HN 0.260 nan 8.230 nan 0.000 0.439 341 Y N -0.888 119.144 120.300 -0.445 0.000 2.293 341 Y HA -0.211 4.339 4.550 0.000 0.000 0.291 341 Y C 2.483 178.136 175.900 -0.412 0.000 1.137 341 Y CA 1.427 59.248 58.100 -0.466 0.000 1.202 341 Y CB -0.103 38.198 38.460 -0.265 0.000 0.990 341 Y HN 0.226 nan 8.280 nan 0.000 0.537 342 K N -0.605 119.708 120.400 -0.145 0.000 1.995 342 K HA -0.098 4.222 4.320 0.000 0.000 0.207 342 K C 2.286 178.781 176.600 -0.175 0.000 1.041 342 K CA 1.313 57.518 56.287 -0.137 0.000 0.942 342 K CB -0.368 32.080 32.500 -0.088 0.000 0.731 342 K HN 0.005 nan 8.250 nan 0.000 0.439 343 S N 0.909 116.515 115.700 -0.156 0.000 2.407 343 S HA -0.204 4.266 4.470 0.000 0.000 0.235 343 S C 1.799 176.342 174.600 -0.094 0.000 1.036 343 S CA 1.554 59.703 58.200 -0.084 0.000 1.013 343 S CB -0.190 63.004 63.200 -0.010 0.000 0.820 343 S HN 0.450 nan 8.310 nan 0.000 0.476 344 A N -0.216 122.386 122.820 -0.364 0.000 2.275 344 A HA 0.288 4.608 4.320 0.000 0.000 0.212 344 A C 0.604 177.948 177.584 -0.401 0.000 1.201 344 A CA -0.061 51.674 52.037 -0.503 0.000 0.843 344 A CB -0.177 17.897 19.000 -1.543 0.000 0.873 344 A HN 0.399 nan 8.150 nan 0.000 0.492 345 Q N -1.284 118.330 119.800 -0.311 0.000 2.443 345 Q HA -0.198 4.142 4.340 0.000 0.000 0.337 345 Q C 0.111 175.949 176.000 -0.269 0.000 1.401 345 Q CA 0.409 56.070 55.803 -0.237 0.000 0.943 345 Q CB -1.648 26.987 28.738 -0.172 0.000 1.177 345 Q HN 0.895 nan 8.270 nan 0.000 0.394 346 A N -0.461 122.169 122.820 -0.317 0.000 2.344 346 A HA 0.856 5.176 4.320 0.000 0.000 0.307 346 A C -0.507 176.996 177.584 -0.135 0.000 1.151 346 A CA -0.554 51.340 52.037 -0.238 0.000 0.842 346 A CB 1.656 20.438 19.000 -0.362 0.000 1.350 346 A HN 0.164 nan 8.150 nan 0.000 0.459 347 V N 1.450 121.279 119.914 -0.142 0.000 2.435 347 V HA 0.324 4.444 4.120 0.000 0.000 0.290 347 V C -0.873 175.172 176.094 -0.082 0.000 1.030 347 V CA -0.327 61.807 62.300 -0.277 0.000 0.881 347 V CB 1.539 32.948 31.823 -0.690 0.000 0.983 347 V HN 0.867 nan 8.190 nan 0.000 0.445 348 D N 3.993 124.223 120.400 -0.284 0.000 2.427 348 D HA 0.223 4.863 4.640 0.000 0.000 0.226 348 D C 0.585 176.741 176.300 -0.239 0.000 1.076 348 D CA -0.350 53.388 54.000 -0.437 0.000 0.849 348 D CB 0.693 40.879 40.800 -1.022 0.000 1.052 348 D HN 0.709 nan 8.370 nan 0.000 0.515 349 N N 1.836 120.471 118.700 -0.109 0.000 2.327 349 N HA 0.026 4.766 4.740 0.000 0.000 0.231 349 N C 0.045 175.534 175.510 -0.035 0.000 1.130 349 N CA -0.581 52.434 53.050 -0.059 0.000 0.845 349 N CB 0.413 38.898 38.487 -0.004 0.000 1.073 349 N HN 0.027 nan 8.380 nan 0.000 0.496 350 S N 2.520 118.184 115.700 -0.060 0.000 2.549 350 S HA 0.038 4.508 4.470 0.000 0.000 0.278 350 S C -1.867 172.713 174.600 -0.033 0.000 1.344 350 S CA -0.417 57.761 58.200 -0.037 0.000 1.025 350 S CB 0.105 63.271 63.200 -0.055 0.000 0.851 350 S HN 0.339 nan 8.310 nan 0.000 0.530 351 P HA 0.271 nan 4.420 nan 0.000 0.275 351 P C -0.613 176.675 177.300 -0.020 0.000 1.227 351 P CA -0.407 62.686 63.100 -0.012 0.000 0.781 351 P CB 0.411 32.110 31.700 -0.003 0.000 0.906 352 E N 1.501 121.690 120.200 -0.018 0.000 2.104 352 E HA 0.077 4.427 4.350 0.000 0.000 0.278 352 E C 0.597 177.188 176.600 -0.014 0.000 1.127 352 E CA 0.151 56.539 56.400 -0.021 0.000 0.897 352 E CB -0.235 29.453 29.700 -0.019 0.000 1.043 352 E HN 0.334 nan 8.360 nan 0.000 0.410 353 T N 4.144 118.689 114.554 -0.015 0.000 2.653 353 T HA -0.157 4.193 4.350 0.000 0.000 0.268 353 T C 1.118 175.812 174.700 -0.009 0.000 1.035 353 T CA 0.855 62.948 62.100 -0.011 0.000 1.154 353 T CB -0.143 68.718 68.868 -0.011 0.000 0.862 353 T HN 0.404 nan 8.240 nan 0.000 0.441 354 I N 2.097 122.659 120.570 -0.012 0.000 2.588 354 I HA 0.221 4.391 4.170 0.000 0.000 0.283 354 I C 1.493 177.605 176.117 -0.008 0.000 1.119 354 I CA -0.513 60.781 61.300 -0.010 0.000 1.419 354 I CB -0.007 37.985 38.000 -0.013 0.000 1.394 354 I HN 0.213 nan 8.210 nan 0.000 0.562 355 G N 4.334 113.131 108.800 -0.005 0.000 3.353 355 G HA2 0.293 4.253 3.960 0.000 0.000 0.247 355 G HA3 0.293 4.253 3.960 0.000 0.000 0.247 355 G C 0.893 175.791 174.900 -0.003 0.000 1.025 355 G CA 0.188 45.286 45.100 -0.003 0.000 1.863 355 G HN 0.943 nan 8.290 nan 0.000 0.635 356 G N -0.003 108.795 108.800 -0.004 0.000 2.780 356 G HA2 0.197 4.157 3.960 0.000 0.000 0.198 356 G HA3 0.197 4.157 3.960 0.000 0.000 0.198 356 G C 1.602 176.501 174.900 -0.001 0.000 1.067 356 G CA 0.744 45.842 45.100 -0.004 0.000 0.765 356 G HN 0.490 nan 8.290 nan 0.000 0.581 357 G N 1.269 110.068 108.800 -0.002 0.000 2.659 357 G HA2 0.003 3.963 3.960 0.000 0.000 0.219 357 G HA3 0.003 3.963 3.960 0.000 0.000 0.219 357 G C 1.666 176.571 174.900 0.008 0.000 1.105 357 G CA 1.628 46.729 45.100 0.002 0.000 0.727 357 G HN 0.681 nan 8.290 nan 0.000 0.583 358 A N 0.124 122.947 122.820 0.006 0.000 1.975 358 A HA 0.246 4.566 4.320 0.000 0.000 0.215 358 A C 1.849 179.435 177.584 0.004 0.000 1.170 358 A CA 1.391 53.432 52.037 0.007 0.000 0.656 358 A CB -0.608 18.396 19.000 0.006 0.000 0.821 358 A HN 0.488 nan 8.150 nan 0.000 0.449 359 T N -2.707 111.848 114.554 0.002 0.000 2.856 359 T HA 0.393 4.743 4.350 0.000 0.000 0.306 359 T C 1.510 176.208 174.700 -0.002 0.000 1.062 359 T CA -0.073 62.027 62.100 -0.000 0.000 1.083 359 T CB 1.052 69.919 68.868 -0.001 0.000 0.984 359 T HN 0.421 nan 8.240 nan 0.000 0.542 360 G N 2.142 110.938 108.800 -0.007 0.000 2.599 360 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 360 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 360 G C -0.854 174.043 174.900 -0.005 0.000 1.193 360 G CA 0.974 46.067 45.100 -0.011 0.000 0.778 360 G HN 0.683 nan 8.290 nan 0.000 0.589 361 P HA 0.084 nan 4.420 nan 0.000 0.219 361 P C 2.052 179.357 177.300 0.008 0.000 1.150 361 P CA 1.662 64.763 63.100 0.002 0.000 0.814 361 P CB -0.141 31.559 31.700 -0.001 0.000 0.787 362 A N -0.569 122.256 122.820 0.007 0.000 1.969 362 A HA -0.122 4.198 4.320 0.000 0.000 0.218 362 A C 2.150 179.749 177.584 0.026 0.000 1.169 362 A CA 1.308 53.351 52.037 0.010 0.000 0.635 362 A CB -1.528 17.476 19.000 0.005 0.000 0.810 362 A HN 0.135 nan 8.150 nan 0.000 0.445 363 L N -1.500 119.742 121.223 0.032 0.000 2.162 363 L HA -0.067 4.273 4.340 0.000 0.000 0.205 363 L C 2.525 179.451 176.870 0.093 0.000 1.086 363 L CA 1.264 56.143 54.840 0.065 0.000 0.778 363 L CB -0.354 41.720 42.059 0.025 0.000 0.928 363 L HN 0.474 nan 8.230 nan 0.000 0.446 364 E N 0.630 120.858 120.200 0.047 0.000 2.031 364 E HA -0.231 4.119 4.350 0.000 0.000 0.193 364 E C 2.137 178.779 176.600 0.071 0.000 0.994 364 E CA 1.275 57.706 56.400 0.052 0.000 0.800 364 E CB 0.170 29.882 29.700 0.020 0.000 0.752 364 E HN 0.242 nan 8.360 nan 0.000 0.447 365 K N 0.137 120.561 120.400 0.041 0.000 2.160 365 K HA -0.204 4.116 4.320 0.000 0.000 0.206 365 K C 2.237 178.849 176.600 0.019 0.000 1.047 365 K CA 1.048 57.347 56.287 0.021 0.000 0.930 365 K CB -0.233 32.268 32.500 0.002 0.000 0.720 365 K HN 0.168 nan 8.250 nan 0.000 0.450 366 L N -0.165 121.089 121.223 0.051 0.000 2.056 366 L HA -0.173 4.168 4.340 0.000 0.000 0.207 366 L C 1.824 178.673 176.870 -0.035 0.000 1.078 366 L CA 1.715 56.562 54.840 0.013 0.000 0.749 366 L CB -0.315 41.787 42.059 0.071 0.000 0.901 366 L HN 0.090 nan 8.230 nan 0.000 0.433 367 Y N -0.612 119.654 120.300 -0.057 0.000 2.523 367 Y HA 0.199 4.749 4.550 0.000 0.000 0.279 367 Y C 2.348 178.204 175.900 -0.073 0.000 1.139 367 Y CA 0.368 58.421 58.100 -0.078 0.000 1.296 367 Y CB -0.725 37.708 38.460 -0.046 0.000 1.045 367 Y HN 0.286 nan 8.280 nan 0.000 0.538 368 A N 0.659 123.520 122.820 0.068 0.000 1.909 368 A HA -0.282 4.038 4.320 0.000 0.000 0.221 368 A C 2.244 179.818 177.584 -0.016 0.000 1.223 368 A CA 2.309 54.361 52.037 0.025 0.000 0.658 368 A CB -1.129 17.872 19.000 0.002 0.000 0.831 368 A HN 0.483 nan 8.150 nan 0.000 0.462 369 L N -1.727 119.457 121.223 -0.064 0.000 2.017 369 L HA -0.164 4.176 4.340 0.000 0.000 0.208 369 L C 2.634 179.440 176.870 -0.106 0.000 1.073 369 L CA 1.491 56.276 54.840 -0.092 0.000 0.745 369 L CB -0.542 41.444 42.059 -0.121 0.000 0.894 369 L HN 0.513 nan 8.230 nan 0.000 0.432 370 L N -0.107 121.024 121.223 -0.153 0.000 2.079 370 L HA -0.246 4.094 4.340 0.000 0.000 0.210 370 L C 2.072 178.904 176.870 -0.063 0.000 1.081 370 L CA 1.818 56.547 54.840 -0.185 0.000 0.752 370 L CB -0.642 41.183 42.059 -0.389 0.000 0.896 370 L HN 0.209 nan 8.230 nan 0.000 0.433 371 D N -0.763 119.653 120.400 0.026 0.000 2.218 371 D HA -0.188 4.452 4.640 0.000 0.000 0.204 371 D C 2.157 178.497 176.300 0.066 0.000 0.976 371 D CA 1.161 55.245 54.000 0.140 0.000 0.853 371 D CB 0.047 40.934 40.800 0.146 0.000 0.939 371 D HN 0.312 nan 8.370 nan 0.000 0.481 372 L N 1.225 122.453 121.223 0.008 0.000 2.005 372 L HA -0.127 4.213 4.340 0.000 0.000 0.207 372 L C 2.207 179.060 176.870 -0.029 0.000 1.072 372 L CA 1.691 56.519 54.840 -0.021 0.000 0.744 372 L CB -0.338 41.691 42.059 -0.050 0.000 0.895 372 L HN -0.171 nan 8.230 nan 0.000 0.433 373 K N -0.756 119.620 120.400 -0.040 0.000 2.148 373 K HA -0.125 4.195 4.320 0.000 0.000 0.204 373 K C 1.880 178.481 176.600 0.001 0.000 1.050 373 K CA 1.142 57.404 56.287 -0.042 0.000 0.942 373 K CB -0.080 32.385 32.500 -0.059 0.000 0.724 373 K HN 0.417 nan 8.250 nan 0.000 0.446 374 A N 1.453 124.308 122.820 0.059 0.000 1.930 374 A HA -0.172 4.148 4.320 0.000 0.000 0.217 374 A C 1.717 179.306 177.584 0.009 0.000 1.175 374 A CA 1.626 53.729 52.037 0.110 0.000 0.627 374 A CB -0.520 18.675 19.000 0.324 0.000 0.815 374 A HN 0.370 nan 8.150 nan 0.000 0.443 375 N N -0.455 118.244 118.700 -0.001 0.000 2.058 375 N HA -0.116 4.624 4.740 0.000 0.000 0.191 375 N C 1.726 177.196 175.510 -0.067 0.000 1.037 375 N CA 1.772 54.796 53.050 -0.043 0.000 0.848 375 N CB -0.447 38.025 38.487 -0.025 0.000 1.021 375 N HN 0.497 nan 8.380 nan 0.000 0.422 376 M N 0.546 120.114 119.600 -0.052 0.000 2.110 376 M HA -0.222 4.258 4.480 0.000 0.000 0.257 376 M C 2.047 178.311 176.300 -0.061 0.000 1.071 376 M CA 2.047 57.315 55.300 -0.054 0.000 1.096 376 M CB -0.340 32.227 32.600 -0.054 0.000 1.300 376 M HN 0.253 nan 8.290 nan 0.000 0.411 377 A N -0.616 122.171 122.820 -0.054 0.000 1.997 377 A HA -0.281 4.040 4.320 0.000 0.000 0.221 377 A C 1.902 179.419 177.584 -0.113 0.000 1.172 377 A CA 2.277 54.280 52.037 -0.055 0.000 0.645 377 A CB -0.945 18.039 19.000 -0.027 0.000 0.813 377 A HN 0.678 nan 8.150 nan 0.000 0.454 378 E N -0.537 119.549 120.200 -0.189 0.000 2.028 378 E HA -0.180 4.170 4.350 0.000 0.000 0.190 378 E C 2.294 178.748 176.600 -0.243 0.000 0.984 378 E CA 0.785 56.958 56.400 -0.378 0.000 0.800 378 E CB -0.132 29.262 29.700 -0.509 0.000 0.758 378 E HN 0.585 nan 8.360 nan 0.000 0.448 379 R N 0.394 120.807 120.500 -0.145 0.000 2.136 379 R HA -0.220 4.120 4.340 0.000 0.000 0.242 379 R C 2.392 178.671 176.300 -0.034 0.000 1.131 379 R CA 2.043 58.101 56.100 -0.070 0.000 0.937 379 R CB -0.278 29.994 30.300 -0.048 0.000 0.863 379 R HN -0.027 nan 8.270 nan 0.000 0.435 380 K N 0.469 120.849 120.400 -0.033 0.000 2.103 380 K HA -0.089 4.231 4.320 0.000 0.000 0.207 380 K C 1.915 178.542 176.600 0.044 0.000 1.048 380 K CA 1.310 57.594 56.287 -0.004 0.000 0.930 380 K CB -0.269 32.227 32.500 -0.008 0.000 0.716 380 K HN 0.219 nan 8.250 nan 0.000 0.444 381 I N -0.052 120.544 120.570 0.042 0.000 2.286 381 I HA -0.239 3.931 4.170 0.000 0.000 0.245 381 I C 2.184 178.450 176.117 0.249 0.000 1.104 381 I CA 0.968 62.365 61.300 0.162 0.000 1.397 381 I CB -0.088 37.957 38.000 0.075 0.000 1.072 381 I HN 0.117 nan 8.210 nan 0.000 0.417 382 R N 0.733 121.330 120.500 0.162 0.000 2.083 382 R HA -0.183 4.157 4.340 0.000 0.000 0.237 382 R C 2.473 178.892 176.300 0.197 0.000 1.137 382 R CA 1.580 57.826 56.100 0.244 0.000 0.951 382 R CB -0.621 29.776 30.300 0.162 0.000 0.851 382 R HN 0.362 nan 8.270 nan 0.000 0.434 383 A N 0.872 123.753 122.820 0.102 0.000 1.869 383 A HA -0.211 4.109 4.320 0.000 0.000 0.218 383 A C 2.431 180.015 177.584 0.001 0.000 1.203 383 A CA 2.199 54.264 52.037 0.047 0.000 0.638 383 A CB -1.566 17.434 19.000 0.001 0.000 0.831 383 A HN 0.521 nan 8.150 nan 0.000 0.450 384 G N -0.985 107.760 108.800 -0.092 0.000 2.440 384 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 384 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 384 G C 1.471 176.250 174.900 -0.202 0.000 1.154 384 G CA 1.235 46.055 45.100 -0.466 0.000 0.767 384 G HN 0.402 nan 8.290 nan 0.000 0.552 385 L N 0.248 121.597 121.223 0.209 0.000 2.109 385 L HA 0.147 4.487 4.340 0.000 0.000 0.207 385 L C 2.964 180.125 176.870 0.485 0.000 1.086 385 L CA 1.187 56.273 54.840 0.410 0.000 0.760 385 L CB -0.338 42.053 42.059 0.553 0.000 0.910 385 L HN 0.123 nan 8.230 nan 0.000 0.437 386 R N -1.252 119.493 120.500 0.408 0.000 2.081 386 R HA -0.173 4.167 4.340 0.000 0.000 0.235 386 R C 2.144 178.695 176.300 0.419 0.000 1.131 386 R CA 1.507 57.867 56.100 0.434 0.000 0.960 386 R CB -0.624 29.851 30.300 0.292 0.000 0.856 386 R HN 0.249 nan 8.270 nan 0.000 0.436 387 L N 0.281 121.663 121.223 0.265 0.000 2.093 387 L HA -0.134 4.206 4.340 0.000 0.000 0.208 387 L C 2.044 179.114 176.870 0.334 0.000 1.085 387 L CA 1.411 56.401 54.840 0.251 0.000 0.755 387 L CB -0.421 41.656 42.059 0.029 0.000 0.904 387 L HN 0.048 nan 8.230 nan 0.000 0.435 388 F N -0.732 119.254 119.950 0.061 0.000 2.134 388 F HA -0.258 4.269 4.527 0.000 0.000 0.299 388 F C 1.783 177.637 175.800 0.091 0.000 1.097 388 F CA 1.619 59.617 58.000 -0.003 0.000 1.264 388 F CB -0.308 38.675 39.000 -0.029 0.000 1.001 388 F HN 0.063 nan 8.300 nan 0.000 0.479 389 F N -0.578 119.599 119.950 0.380 0.000 2.558 389 F HA -0.076 4.451 4.527 0.000 0.000 0.298 389 F C 2.210 178.174 175.800 0.274 0.000 1.119 389 F CA 0.486 58.631 58.000 0.241 0.000 1.451 389 F CB -1.076 38.089 39.000 0.274 0.000 1.091 389 F HN 0.268 nan 8.300 nan 0.000 0.563 390 W N 0.100 121.610 121.300 0.349 0.000 2.358 390 W HA -0.262 4.398 4.660 0.000 0.000 0.303 390 W C 1.451 178.113 176.519 0.238 0.000 1.208 390 W CA 1.631 59.143 57.345 0.278 0.000 1.274 390 W CB -0.879 28.751 29.460 0.283 0.000 1.138 390 W HN 0.050 nan 8.180 nan 0.000 0.515 391 F N 0.034 120.082 119.950 0.163 0.000 2.146 391 F HA -0.144 4.383 4.527 0.000 0.000 0.298 391 F C 2.366 178.120 175.800 -0.076 0.000 1.096 391 F CA 1.625 59.641 58.000 0.025 0.000 1.275 391 F CB -1.724 37.234 39.000 -0.069 0.000 1.008 391 F HN -0.202 nan 8.300 nan 0.000 0.480 392 F N 0.730 120.513 119.950 -0.279 0.000 2.161 392 F HA -0.152 4.375 4.527 0.000 0.000 0.300 392 F C 2.278 177.934 175.800 -0.240 0.000 1.089 392 F CA 1.077 58.701 58.000 -0.627 0.000 1.282 392 F CB -0.732 37.910 39.000 -0.598 0.000 1.010 392 F HN -0.073 nan 8.300 nan 0.000 0.485 393 A N -0.091 122.644 122.820 -0.142 0.000 1.930 393 A HA -0.141 4.179 4.320 0.000 0.000 0.217 393 A C 2.190 179.598 177.584 -0.293 0.000 1.175 393 A CA 1.588 53.503 52.037 -0.203 0.000 0.627 393 A CB -0.637 18.275 19.000 -0.147 0.000 0.815 393 A HN 0.376 nan 8.150 nan 0.000 0.443 394 E N -0.967 119.058 120.200 -0.292 0.000 2.051 394 E HA -0.213 4.137 4.350 0.000 0.000 0.192 394 E C 1.823 178.345 176.600 -0.130 0.000 0.991 394 E CA 1.578 57.846 56.400 -0.221 0.000 0.799 394 E CB -0.640 29.014 29.700 -0.076 0.000 0.748 394 E HN 0.824 nan 8.360 nan 0.000 0.449 395 Y N 1.403 121.604 120.300 -0.165 0.000 2.165 395 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 395 Y C 2.232 177.930 175.900 -0.336 0.000 1.155 395 Y CA 1.506 59.495 58.100 -0.185 0.000 1.164 395 Y CB -0.257 38.096 38.460 -0.178 0.000 0.978 395 Y HN -0.050 nan 8.280 nan 0.000 0.513 396 L N -0.057 120.865 121.223 -0.502 0.000 2.093 396 L HA -0.181 4.159 4.340 0.000 0.000 0.208 396 L C 2.765 179.361 176.870 -0.457 0.000 1.085 396 L CA 1.439 55.934 54.840 -0.573 0.000 0.755 396 L CB -0.554 41.208 42.059 -0.496 0.000 0.904 396 L HN 0.196 nan 8.230 nan 0.000 0.435 397 R N 0.454 120.724 120.500 -0.384 0.000 2.081 397 R HA -0.155 4.185 4.340 0.000 0.000 0.235 397 R C 1.910 178.018 176.300 -0.320 0.000 1.131 397 R CA 1.776 57.668 56.100 -0.346 0.000 0.960 397 R CB -0.017 30.099 30.300 -0.306 0.000 0.856 397 R HN 0.431 nan 8.270 nan 0.000 0.436 398 N N -0.742 117.758 118.700 -0.333 0.000 2.376 398 N HA -0.094 4.646 4.740 0.000 0.000 0.177 398 N C 1.472 176.779 175.510 -0.338 0.000 1.024 398 N CA 1.185 54.053 53.050 -0.302 0.000 0.893 398 N CB -0.328 37.992 38.487 -0.279 0.000 0.980 398 N HN 0.149 nan 8.380 nan 0.000 0.439 399 T N -0.469 113.793 114.554 -0.486 0.000 3.118 399 T HA 0.143 4.493 4.350 0.000 0.000 0.260 399 T C 1.046 175.549 174.700 -0.329 0.000 1.139 399 T CA 0.899 62.709 62.100 -0.484 0.000 1.085 399 T CB -0.457 67.918 68.868 -0.823 0.000 0.934 399 T HN 0.471 nan 8.240 nan 0.000 0.518 400 G N 1.433 110.050 108.800 -0.306 0.000 2.147 400 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 400 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 400 G C 0.598 175.373 174.900 -0.208 0.000 1.005 400 G CA 0.495 45.458 45.100 -0.228 0.000 0.713 400 G HN 0.553 nan 8.290 nan 0.000 0.515 401 K N -0.077 120.160 120.400 -0.271 0.000 2.374 401 K HA 0.483 4.803 4.320 0.000 0.000 0.196 401 K C 1.149 177.640 176.600 -0.182 0.000 1.023 401 K CA 0.513 56.673 56.287 -0.212 0.000 1.103 401 K CB 0.651 32.918 32.500 -0.388 0.000 0.848 401 K HN 1.370 nan 8.250 nan 0.000 0.528 402 G N 1.516 110.114 108.800 -0.336 0.000 2.362 402 G HA2 -0.115 3.845 3.960 0.000 0.000 0.656 402 G HA3 -0.115 3.845 3.960 0.000 0.000 0.656 402 G C -2.209 172.147 174.900 -0.907 0.000 1.376 402 G CA -1.066 43.662 45.100 -0.621 0.000 0.971 402 G HN 0.098 nan 8.290 nan 0.000 0.636 403 D N -0.374 119.430 120.400 -0.993 0.000 2.344 403 D HA 0.752 5.392 4.640 0.000 0.000 0.239 403 D C -0.392 175.385 176.300 -0.871 0.000 1.064 403 D CA -0.265 53.280 54.000 -0.758 0.000 0.829 403 D CB 0.626 41.177 40.800 -0.416 0.000 1.129 403 D HN 0.354 nan 8.370 nan 0.000 0.506 404 F N 1.790 121.650 119.950 -0.149 0.000 2.620 404 F HA 0.427 4.954 4.527 0.000 0.000 0.320 404 F C 0.517 176.265 175.800 -0.087 0.000 1.069 404 F CA -1.218 56.722 58.000 -0.100 0.000 0.953 404 F CB 1.542 40.488 39.000 -0.090 0.000 1.322 404 F HN 0.178 nan 8.300 nan 0.000 0.479 405 N N 1.991 120.800 118.700 0.180 0.000 2.776 405 N HA 0.339 5.079 4.740 0.000 0.000 0.245 405 N C -2.359 173.240 175.510 0.148 0.000 1.121 405 N CA -2.204 50.924 53.050 0.130 0.000 0.852 405 N CB 1.355 39.907 38.487 0.108 0.000 1.142 405 N HN 0.141 nan 8.380 nan 0.000 0.514 406 P HA -0.052 nan 4.420 nan 0.000 0.215 406 P C 0.683 178.084 177.300 0.169 0.000 1.157 406 P CA 0.935 64.124 63.100 0.147 0.000 0.868 406 P CB 0.469 32.304 31.700 0.224 0.000 0.788 407 D N -0.933 119.605 120.400 0.230 0.000 2.315 407 D HA -0.150 4.490 4.640 0.000 0.000 0.211 407 D C 1.416 177.806 176.300 0.150 0.000 0.977 407 D CA 1.209 55.335 54.000 0.210 0.000 0.894 407 D CB -0.053 40.892 40.800 0.241 0.000 0.910 407 D HN 0.299 nan 8.370 nan 0.000 0.490 408 K N -1.386 119.093 120.400 0.130 0.000 2.511 408 K HA 0.133 4.453 4.320 0.000 0.000 0.206 408 K C 1.964 178.613 176.600 0.081 0.000 1.333 408 K CA 0.613 56.960 56.287 0.099 0.000 0.957 408 K CB 0.714 33.270 32.500 0.094 0.000 1.172 408 K HN 0.008 nan 8.250 nan 0.000 0.547 409 E N 0.939 121.187 120.200 0.080 0.000 2.127 409 E HA 0.080 4.430 4.350 0.000 0.000 0.191 409 E C 0.466 177.088 176.600 0.035 0.000 0.964 409 E CA 0.296 56.730 56.400 0.057 0.000 0.832 409 E CB 0.018 29.755 29.700 0.062 0.000 0.790 409 E HN 0.060 nan 8.360 nan 0.000 0.465 410 L N 2.532 123.772 121.223 0.029 0.000 2.290 410 L HA 0.480 4.820 4.340 0.000 0.000 0.284 410 L C 0.258 177.162 176.870 0.057 0.000 1.078 410 L CA 0.148 54.990 54.840 0.005 0.000 0.815 410 L CB 1.601 43.612 42.059 -0.080 0.000 1.162 410 L HN 0.258 nan 8.230 nan 0.000 0.435 411 T N 3.044 117.637 114.554 0.065 0.000 2.888 411 T HA 0.701 5.051 4.350 0.000 0.000 0.284 411 T C -0.172 174.583 174.700 0.092 0.000 1.017 411 T CA -0.862 61.288 62.100 0.082 0.000 1.022 411 T CB 1.090 69.992 68.868 0.058 0.000 1.013 411 T HN 0.557 nan 8.240 nan 0.000 0.465 412 M N 2.082 121.735 119.600 0.089 0.000 2.508 412 M HA 0.505 4.985 4.480 0.000 0.000 0.327 412 M C -0.619 175.651 176.300 -0.050 0.000 1.160 412 M CA -0.681 54.606 55.300 -0.022 0.000 0.980 412 M CB 2.546 35.202 32.600 0.094 0.000 1.693 412 M HN 0.666 nan 8.290 nan 0.000 0.452 413 T N 2.053 116.463 114.554 -0.239 0.000 2.890 413 T HA 0.573 4.923 4.350 0.000 0.000 0.295 413 T C -1.035 173.516 174.700 -0.248 0.000 0.993 413 T CA -0.452 61.568 62.100 -0.133 0.000 0.979 413 T CB 0.515 69.309 68.868 -0.123 0.000 0.967 413 T HN 0.251 nan 8.240 nan 0.000 0.441 414 F N 1.805 121.688 119.950 -0.112 0.000 2.399 414 F HA 0.554 5.082 4.527 0.000 0.000 0.334 414 F C 1.147 176.877 175.800 -0.118 0.000 1.097 414 F CA -0.457 57.476 58.000 -0.111 0.000 1.076 414 F CB 1.541 40.488 39.000 -0.088 0.000 1.162 414 F HN 0.332 nan 8.300 nan 0.000 0.495 415 T N 3.375 117.945 114.554 0.027 0.000 2.829 415 T HA 0.517 4.867 4.350 0.000 0.000 0.280 415 T C -0.420 174.215 174.700 -0.108 0.000 0.999 415 T CA -0.830 61.242 62.100 -0.048 0.000 0.983 415 T CB 1.146 69.973 68.868 -0.069 0.000 0.968 415 T HN 0.401 nan 8.240 nan 0.000 0.446 416 R N 1.777 122.172 120.500 -0.176 0.000 2.387 416 R HA 0.428 4.768 4.340 0.000 0.000 0.314 416 R C 0.010 176.168 176.300 -0.237 0.000 0.958 416 R CA -0.709 55.175 56.100 -0.360 0.000 0.846 416 R CB 1.117 31.091 30.300 -0.543 0.000 1.147 416 R HN 0.682 nan 8.270 nan 0.000 0.447 417 T N 0.936 115.381 114.554 -0.182 0.000 2.978 417 T HA 0.226 4.576 4.350 0.000 0.000 0.278 417 T C 0.252 175.003 174.700 0.084 0.000 0.945 417 T CA -0.518 61.576 62.100 -0.010 0.000 1.070 417 T CB 0.198 69.109 68.868 0.072 0.000 0.948 417 T HN 0.372 nan 8.240 nan 0.000 0.617 418 R N 2.966 123.437 120.500 -0.049 0.000 2.534 418 R HA 0.555 4.895 4.340 0.000 0.000 0.301 418 R C -0.377 175.777 176.300 -0.243 0.000 0.961 418 R CA -0.985 54.989 56.100 -0.210 0.000 0.871 418 R CB 1.073 31.240 30.300 -0.222 0.000 1.170 418 R HN 0.631 nan 8.270 nan 0.000 0.446 419 I N 3.981 124.342 120.570 -0.347 0.000 2.533 419 I HA 0.045 4.215 4.170 0.000 0.000 0.284 419 I C 0.319 176.346 176.117 -0.150 0.000 1.109 419 I CA 0.615 61.823 61.300 -0.152 0.000 1.412 419 I CB 0.849 38.841 38.000 -0.013 0.000 1.396 419 I HN 0.458 nan 8.210 nan 0.000 0.543 420 Q N 4.322 124.060 119.800 -0.104 0.000 2.451 420 Q HA 0.300 4.640 4.340 0.000 0.000 0.281 420 Q C -0.461 175.494 176.000 -0.075 0.000 1.099 420 Q CA -0.966 54.778 55.803 -0.098 0.000 0.806 420 Q CB 2.162 30.828 28.738 -0.120 0.000 1.419 420 Q HN 0.458 nan 8.270 nan 0.000 0.427 421 N N 1.607 120.269 118.700 -0.063 0.000 3.188 421 N HA 0.008 4.748 4.740 0.000 0.000 0.279 421 N C -0.562 174.908 175.510 -0.066 0.000 1.213 421 N CA 0.179 53.202 53.050 -0.046 0.000 1.138 421 N CB 0.384 38.855 38.487 -0.026 0.000 1.417 421 N HN 0.511 nan 8.380 nan 0.000 0.526 422 D N -0.151 120.183 120.400 -0.110 0.000 2.203 422 D HA -0.162 4.478 4.640 0.000 0.000 0.199 422 D C 1.561 177.811 176.300 -0.084 0.000 0.997 422 D CA 1.092 54.976 54.000 -0.193 0.000 0.863 422 D CB 0.058 40.626 40.800 -0.387 0.000 0.928 422 D HN 0.304 nan 8.370 nan 0.000 0.458 423 S N -0.302 115.397 115.700 -0.003 0.000 2.348 423 S HA -0.185 4.285 4.470 0.000 0.000 0.221 423 S C 1.829 176.446 174.600 0.028 0.000 1.033 423 S CA 1.226 59.458 58.200 0.052 0.000 1.010 423 S CB -0.098 63.132 63.200 0.050 0.000 0.891 423 S HN 0.303 nan 8.310 nan 0.000 0.442 424 E N 0.330 120.533 120.200 0.005 0.000 2.038 424 E HA -0.154 4.196 4.350 0.000 0.000 0.195 424 E C 2.013 178.610 176.600 -0.004 0.000 1.000 424 E CA 1.463 57.864 56.400 0.001 0.000 0.803 424 E CB -0.241 29.455 29.700 -0.007 0.000 0.750 424 E HN 0.520 nan 8.360 nan 0.000 0.448 425 I N 0.430 120.986 120.570 -0.022 0.000 2.118 425 I HA -0.319 3.851 4.170 0.000 0.000 0.241 425 I C 2.479 178.593 176.117 -0.006 0.000 1.070 425 I CA 0.954 62.238 61.300 -0.027 0.000 1.327 425 I CB -0.425 37.540 38.000 -0.059 0.000 1.034 425 I HN 0.067 nan 8.210 nan 0.000 0.405 426 V N 0.406 120.325 119.914 0.009 0.000 2.380 426 V HA -0.338 3.782 4.120 0.000 0.000 0.251 426 V C 2.490 178.609 176.094 0.041 0.000 1.063 426 V CA 1.958 64.288 62.300 0.050 0.000 1.055 426 V CB -0.675 31.222 31.823 0.124 0.000 0.657 426 V HN 0.502 nan 8.190 nan 0.000 0.455 427 Q N -0.853 118.966 119.800 0.032 0.000 2.020 427 Q HA -0.138 4.202 4.340 0.000 0.000 0.198 427 Q C 2.538 178.547 176.000 0.016 0.000 0.974 427 Q CA 1.722 57.540 55.803 0.024 0.000 0.829 427 Q CB -0.276 28.475 28.738 0.021 0.000 0.894 427 Q HN 0.588 nan 8.270 nan 0.000 0.433 428 S N 1.355 117.060 115.700 0.009 0.000 2.380 428 S HA -0.167 4.303 4.470 0.000 0.000 0.229 428 S C 2.007 176.611 174.600 0.006 0.000 1.043 428 S CA 1.119 59.322 58.200 0.005 0.000 1.038 428 S CB -0.337 62.863 63.200 -0.001 0.000 0.872 428 S HN 0.269 nan 8.310 nan 0.000 0.456 429 L N 0.641 121.869 121.223 0.008 0.000 2.017 429 L HA -0.083 4.257 4.340 0.000 0.000 0.208 429 L C 2.399 179.277 176.870 0.013 0.000 1.073 429 L CA 0.993 55.839 54.840 0.010 0.000 0.745 429 L CB -0.782 41.285 42.059 0.013 0.000 0.894 429 L HN 0.208 nan 8.230 nan 0.000 0.432 430 V N -0.314 119.611 119.914 0.018 0.000 2.343 430 V HA -0.335 3.785 4.120 0.000 0.000 0.247 430 V C 2.512 178.614 176.094 0.012 0.000 1.051 430 V CA 1.812 64.122 62.300 0.017 0.000 1.036 430 V CB -0.390 31.445 31.823 0.021 0.000 0.654 430 V HN 0.489 nan 8.190 nan 0.000 0.451 431 Q N -0.240 119.566 119.800 0.011 0.000 2.030 431 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 431 Q C 2.280 178.284 176.000 0.006 0.000 0.986 431 Q CA 2.155 57.963 55.803 0.008 0.000 0.843 431 Q CB -0.633 28.109 28.738 0.007 0.000 0.904 431 Q HN 0.674 nan 8.270 nan 0.000 0.420 432 G N -0.296 108.507 108.800 0.006 0.000 2.491 432 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 432 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 432 G C 1.411 176.314 174.900 0.005 0.000 1.180 432 G CA 1.286 46.388 45.100 0.005 0.000 0.774 432 G HN 0.321 nan 8.290 nan 0.000 0.562 433 V N 0.744 120.662 119.914 0.007 0.000 2.295 433 V HA -0.177 3.943 4.120 0.000 0.000 0.246 433 V C 3.150 179.247 176.094 0.006 0.000 1.049 433 V CA 2.359 64.663 62.300 0.007 0.000 1.024 433 V CB -1.076 30.753 31.823 0.009 0.000 0.648 433 V HN 0.399 nan 8.190 nan 0.000 0.447 434 T N 0.560 115.118 114.554 0.007 0.000 2.720 434 T HA -0.165 4.185 4.350 0.000 0.000 0.268 434 T C 1.903 176.606 174.700 0.005 0.000 1.037 434 T CA 1.728 63.832 62.100 0.006 0.000 1.144 434 T CB -0.717 68.155 68.868 0.006 0.000 0.864 434 T HN 0.637 nan 8.240 nan 0.000 0.444 435 G N 0.287 109.089 108.800 0.005 0.000 2.422 435 G HA2 0.193 4.153 3.960 0.000 0.000 0.218 435 G HA3 0.193 4.153 3.960 0.000 0.000 0.218 435 G C 1.191 176.093 174.900 0.003 0.000 1.146 435 G CA 0.933 46.035 45.100 0.004 0.000 0.769 435 G HN 0.960 nan 8.290 nan 0.000 0.547 436 G N -0.280 108.522 108.800 0.004 0.000 2.131 436 G HA2 -0.229 3.731 3.960 0.000 0.000 0.201 436 G HA3 -0.229 3.731 3.960 0.000 0.000 0.201 436 G C 0.763 175.664 174.900 0.003 0.000 1.000 436 G CA 0.220 45.322 45.100 0.003 0.000 0.680 436 G HN 0.683 nan 8.290 nan 0.000 0.514 437 I N -0.616 119.956 120.570 0.003 0.000 3.810 437 I HA 0.494 4.664 4.170 0.000 0.000 0.322 437 I C 0.909 177.028 176.117 0.003 0.000 1.288 437 I CA 0.421 61.723 61.300 0.002 0.000 1.143 437 I CB 0.099 38.100 38.000 0.002 0.000 1.012 437 I HN 0.213 nan 8.210 nan 0.000 0.423 438 M N 0.959 120.561 119.600 0.003 0.000 2.365 438 M HA 0.273 4.753 4.480 0.000 0.000 0.288 438 M C -0.613 175.689 176.300 0.004 0.000 1.152 438 M CA -0.417 54.885 55.300 0.004 0.000 0.948 438 M CB 2.844 35.447 32.600 0.004 0.000 1.729 438 M HN 0.134 nan 8.290 nan 0.000 0.487 439 S N 2.090 117.793 115.700 0.004 0.000 2.576 439 S HA 0.297 4.767 4.470 0.000 0.000 0.276 439 S C 0.626 175.230 174.600 0.006 0.000 1.339 439 S CA -0.568 57.635 58.200 0.005 0.000 1.039 439 S CB 1.603 64.806 63.200 0.004 0.000 0.902 439 S HN 0.802 nan 8.310 nan 0.000 0.516 440 K N 1.248 121.652 120.400 0.007 0.000 2.097 440 K HA -0.121 4.199 4.320 0.000 0.000 0.206 440 K C 2.074 178.680 176.600 0.009 0.000 1.049 440 K CA 1.490 57.782 56.287 0.009 0.000 0.933 440 K CB -0.152 32.353 32.500 0.009 0.000 0.717 440 K HN 0.728 nan 8.250 nan 0.000 0.442 441 E N -0.094 120.110 120.200 0.007 0.000 2.021 441 E HA -0.203 4.147 4.350 0.000 0.000 0.200 441 E C 1.987 178.590 176.600 0.006 0.000 1.015 441 E CA 2.111 58.515 56.400 0.007 0.000 0.824 441 E CB -0.174 29.530 29.700 0.006 0.000 0.762 441 E HN 0.281 nan 8.360 nan 0.000 0.454 442 T N 1.008 115.565 114.554 0.005 0.000 2.699 442 T HA -0.219 4.131 4.350 0.000 0.000 0.268 442 T C 1.948 176.650 174.700 0.003 0.000 1.036 442 T CA 1.319 63.421 62.100 0.003 0.000 1.147 442 T CB -0.335 68.534 68.868 0.002 0.000 0.862 442 T HN 0.285 nan 8.240 nan 0.000 0.446 443 A N 1.081 123.905 122.820 0.006 0.000 1.877 443 A HA -0.046 4.274 4.320 0.000 0.000 0.216 443 A C 2.636 180.228 177.584 0.012 0.000 1.186 443 A CA 1.475 53.517 52.037 0.008 0.000 0.620 443 A CB -1.117 17.890 19.000 0.011 0.000 0.822 443 A HN 0.346 nan 8.150 nan 0.000 0.443 444 V N -0.052 119.871 119.914 0.015 0.000 2.332 444 V HA -0.283 3.837 4.120 0.000 0.000 0.248 444 V C 3.050 179.154 176.094 0.016 0.000 1.055 444 V CA 2.058 64.371 62.300 0.020 0.000 1.038 444 V CB -1.222 30.612 31.823 0.019 0.000 0.651 444 V HN 0.628 nan 8.190 nan 0.000 0.450 445 A N -0.665 122.160 122.820 0.008 0.000 1.972 445 A HA -0.170 4.150 4.320 0.000 0.000 0.219 445 A C 2.253 179.833 177.584 -0.006 0.000 1.169 445 A CA 1.323 53.361 52.037 0.001 0.000 0.635 445 A CB -0.356 18.644 19.000 -0.001 0.000 0.810 445 A HN 0.389 nan 8.150 nan 0.000 0.446 446 R N -0.063 120.433 120.500 -0.007 0.000 2.297 446 R HA 0.053 4.393 4.340 0.000 0.000 0.197 446 R C 0.173 176.458 176.300 -0.025 0.000 0.943 446 R CA -0.110 55.980 56.100 -0.017 0.000 1.038 446 R CB -0.695 29.596 30.300 -0.015 0.000 0.957 446 R HN 0.514 nan 8.270 nan 0.000 0.484 447 N N 2.264 120.960 118.700 -0.007 0.000 2.452 447 N HA 0.003 4.743 4.740 0.000 0.000 0.266 447 N C -1.910 173.573 175.510 -0.045 0.000 1.209 447 N CA -1.458 51.592 53.050 -0.000 0.000 0.929 447 N CB 1.474 39.995 38.487 0.057 0.000 1.063 447 N HN -0.116 nan 8.380 nan 0.000 0.472 448 P HA -0.021 nan 4.420 nan 0.000 0.225 448 P C 0.397 177.514 177.300 -0.304 0.000 1.148 448 P CA 1.088 64.021 63.100 -0.278 0.000 0.779 448 P CB -0.009 31.423 31.700 -0.446 0.000 0.780 449 F N -1.664 118.282 119.950 -0.007 0.000 2.773 449 F HA 0.065 4.592 4.527 0.000 0.000 0.304 449 F C 0.768 176.564 175.800 -0.005 0.000 1.129 449 F CA -0.117 57.880 58.000 -0.005 0.000 1.378 449 F CB 0.113 39.110 39.000 -0.004 0.000 1.095 449 F HN -0.337 nan 8.300 nan 0.000 0.565 450 V N 0.497 120.475 119.914 0.107 0.000 2.370 450 V HA 0.378 4.498 4.120 0.000 0.000 0.283 450 V C 0.647 176.761 176.094 0.032 0.000 1.023 450 V CA 0.000 62.342 62.300 0.069 0.000 0.857 450 V CB 0.944 32.798 31.823 0.051 0.000 0.985 450 V HN 0.284 nan 8.190 nan 0.000 0.443 451 Q N 3.080 122.899 119.800 0.033 0.000 2.042 451 Q HA 0.152 4.492 4.340 0.000 0.000 0.194 451 Q C 1.075 177.080 176.000 0.009 0.000 0.978 451 Q CA 1.220 57.032 55.803 0.016 0.000 0.828 451 Q CB -0.584 28.165 28.738 0.019 0.000 0.901 451 Q HN 0.953 nan 8.270 nan 0.000 0.461 452 D N 0.913 121.321 120.400 0.012 0.000 2.454 452 D HA 0.488 5.128 4.640 0.000 0.000 0.225 452 D C -2.141 174.165 176.300 0.010 0.000 1.081 452 D CA -1.031 52.974 54.000 0.008 0.000 0.864 452 D CB 0.928 41.732 40.800 0.008 0.000 1.040 452 D HN 0.255 nan 8.370 nan 0.000 0.517 453 P HA -0.056 nan 4.420 nan 0.000 0.219 453 P C 1.871 179.176 177.300 0.009 0.000 1.146 453 P CA 1.891 64.996 63.100 0.009 0.000 0.808 453 P CB 0.345 32.048 31.700 0.005 0.000 0.779 454 E N 0.225 120.429 120.200 0.007 0.000 2.028 454 E HA -0.214 4.136 4.350 0.000 0.000 0.191 454 E C 2.175 178.779 176.600 0.007 0.000 0.988 454 E CA 1.944 58.347 56.400 0.006 0.000 0.799 454 E CB -1.851 27.852 29.700 0.005 0.000 0.755 454 E HN 0.402 nan 8.360 nan 0.000 0.447 455 E N 0.116 120.320 120.200 0.008 0.000 2.106 455 E HA -0.026 4.324 4.350 0.000 0.000 0.192 455 E C 2.223 178.828 176.600 0.010 0.000 0.984 455 E CA 2.229 58.634 56.400 0.008 0.000 0.806 455 E CB -1.126 28.580 29.700 0.009 0.000 0.750 455 E HN 0.845 nan 8.360 nan 0.000 0.458 456 E N -0.065 120.142 120.200 0.013 0.000 2.072 456 E HA 0.213 4.563 4.350 0.000 0.000 0.190 456 E C 2.595 179.202 176.600 0.012 0.000 0.982 456 E CA 1.928 58.337 56.400 0.015 0.000 0.803 456 E CB -1.403 28.310 29.700 0.022 0.000 0.755 456 E HN 1.144 nan 8.360 nan 0.000 0.453 457 L N 0.583 121.813 121.223 0.011 0.000 2.079 457 L HA 0.386 4.726 4.340 0.000 0.000 0.210 457 L C 3.022 179.896 176.870 0.008 0.000 1.081 457 L CA 2.795 57.641 54.840 0.010 0.000 0.752 457 L CB -1.628 40.436 42.059 0.008 0.000 0.896 457 L HN 0.693 nan 8.230 nan 0.000 0.433 458 A N -0.429 122.396 122.820 0.007 0.000 1.897 458 A HA 0.057 4.377 4.320 0.000 0.000 0.215 458 A C 2.747 180.334 177.584 0.005 0.000 1.181 458 A CA 2.401 54.441 52.037 0.006 0.000 0.620 458 A CB -0.758 18.245 19.000 0.005 0.000 0.821 458 A HN 0.875 nan 8.150 nan 0.000 0.443 459 R N -0.549 119.955 120.500 0.006 0.000 2.075 459 R HA 0.052 4.392 4.340 0.000 0.000 0.232 459 R C 2.415 178.717 176.300 0.004 0.000 1.126 459 R CA 2.206 58.309 56.100 0.005 0.000 0.963 459 R CB -2.068 28.235 30.300 0.005 0.000 0.858 459 R HN 1.111 nan 8.270 nan 0.000 0.435 460 I N 0.488 121.062 120.570 0.005 0.000 2.493 460 I HA 0.130 4.300 4.170 0.000 0.000 0.254 460 I C 2.558 178.677 176.117 0.004 0.000 1.160 460 I CA 2.478 63.780 61.300 0.005 0.000 1.445 460 I CB -1.597 36.407 38.000 0.007 0.000 1.086 460 I HN 0.715 nan 8.210 nan 0.000 0.433 461 E N 0.703 120.905 120.200 0.004 0.000 2.076 461 E HA -0.058 4.292 4.350 0.000 0.000 0.190 461 E C 2.139 178.741 176.600 0.002 0.000 0.979 461 E CA 1.627 58.029 56.400 0.003 0.000 0.807 461 E CB -1.152 28.550 29.700 0.004 0.000 0.761 461 E HN 1.018 nan 8.360 nan 0.000 0.454 462 E N 0.149 120.351 120.200 0.002 0.000 2.274 462 E HA 0.062 4.412 4.350 0.000 0.000 0.194 462 E C 2.119 178.720 176.600 0.001 0.000 0.996 462 E CA 1.657 58.058 56.400 0.001 0.000 0.840 462 E CB -1.030 28.671 29.700 0.001 0.000 0.772 462 E HN 0.829 nan 8.360 nan 0.000 0.491 463 E N -0.677 119.523 120.200 0.000 0.000 2.028 463 E HA 0.060 4.410 4.350 0.000 0.000 0.190 463 E C 2.554 179.154 176.600 -0.000 0.000 0.984 463 E CA 2.639 59.039 56.400 -0.001 0.000 0.800 463 E CB -1.192 28.507 29.700 -0.001 0.000 0.758 463 E HN 0.946 nan 8.360 nan 0.000 0.448 464 M N 1.129 120.729 119.600 0.000 0.000 2.080 464 M HA -0.075 4.405 4.480 0.000 0.000 0.260 464 M C 2.426 178.726 176.300 0.000 0.000 1.068 464 M CA 3.102 58.403 55.300 0.001 0.000 1.109 464 M CB -2.316 30.285 32.600 0.001 0.000 1.342 464 M HN 0.877 nan 8.290 nan 0.000 0.405 465 N N 0.236 118.936 118.700 0.001 0.000 2.519 465 N HA 0.124 4.864 4.740 0.000 0.000 0.186 465 N C 1.861 177.372 175.510 0.000 0.000 1.062 465 N CA 2.802 55.852 53.050 0.001 0.000 0.910 465 N CB -0.890 37.597 38.487 0.001 0.000 0.958 465 N HN 1.027 nan 8.380 nan 0.000 0.445 466 Q N -1.467 118.333 119.800 -0.000 0.000 2.178 466 Q HA 0.385 4.725 4.340 0.000 0.000 0.195 466 Q C 1.720 177.719 176.000 -0.001 0.000 0.960 466 Q CA 1.035 56.837 55.803 -0.001 0.000 0.843 466 Q CB -1.071 27.666 28.738 -0.001 0.000 0.927 466 Q HN 1.122 nan 8.270 nan 0.000 0.487 467 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 467 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 467 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 467 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 467 Y HN 0.000 nan 8.280 nan 0.000 0.758