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_G 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 0.000 177.307 177.300 0.012 0.000 1.155 29 P CA 0.000 63.108 63.100 0.014 0.000 0.800 29 P CB 0.000 31.709 31.700 0.015 0.000 0.726 30 D N -0.934 119.473 120.400 0.011 0.000 2.252 30 D HA 0.414 5.054 4.640 0.000 0.000 0.245 30 D C 0.117 176.423 176.300 0.009 0.000 1.009 30 D CA -0.226 53.780 54.000 0.010 0.000 0.870 30 D CB 2.321 43.127 40.800 0.010 0.000 1.251 30 D HN 0.294 nan 8.370 nan 0.000 0.460 31 T N 1.046 115.605 114.554 0.008 0.000 3.054 31 T HA -0.017 4.333 4.350 0.000 0.000 0.259 31 T C 1.709 176.413 174.700 0.008 0.000 1.092 31 T CA 0.720 62.824 62.100 0.007 0.000 1.121 31 T CB 0.210 69.082 68.868 0.007 0.000 0.912 31 T HN 0.392 nan 8.240 nan 0.000 0.489 32 T N 3.389 117.948 114.554 0.008 0.000 2.770 32 T HA -0.002 4.348 4.350 0.000 0.000 0.263 32 T C 2.118 176.824 174.700 0.010 0.000 1.039 32 T CA 1.066 63.171 62.100 0.009 0.000 1.142 32 T CB -0.329 68.544 68.868 0.009 0.000 0.868 32 T HN 0.398 nan 8.240 nan 0.000 0.435 33 M N 1.067 120.673 119.600 0.010 0.000 2.149 33 M HA -0.067 4.413 4.480 0.000 0.000 0.261 33 M C 2.109 178.416 176.300 0.012 0.000 1.064 33 M CA 1.762 57.069 55.300 0.012 0.000 1.102 33 M CB -0.813 31.794 32.600 0.012 0.000 1.369 33 M HN 0.211 nan 8.290 nan 0.000 0.408 34 I N 0.877 121.453 120.570 0.009 0.000 2.163 34 I HA -0.319 3.851 4.170 0.000 0.000 0.243 34 I C 2.738 178.859 176.117 0.008 0.000 1.085 34 I CA 1.796 63.099 61.300 0.006 0.000 1.347 34 I CB -0.464 37.538 38.000 0.003 0.000 1.044 34 I HN 0.433 nan 8.210 nan 0.000 0.408 35 Q N 1.367 121.172 119.800 0.009 0.000 2.050 35 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 35 Q C 2.063 178.074 176.000 0.018 0.000 0.980 35 Q CA 1.826 57.636 55.803 0.012 0.000 0.840 35 Q CB -0.156 28.589 28.738 0.011 0.000 0.898 35 Q HN 0.277 nan 8.270 nan 0.000 0.424 36 K N -0.399 120.012 120.400 0.018 0.000 2.044 36 K HA -0.147 4.173 4.320 0.000 0.000 0.210 36 K C 2.104 178.723 176.600 0.033 0.000 1.049 36 K CA 1.610 57.910 56.287 0.023 0.000 0.927 36 K CB -0.317 32.194 32.500 0.020 0.000 0.713 36 K HN 0.257 nan 8.250 nan 0.000 0.443 37 L N 0.615 121.857 121.223 0.031 0.000 2.083 37 L HA -0.202 4.138 4.340 0.000 0.000 0.209 37 L C 2.330 179.235 176.870 0.058 0.000 1.083 37 L CA 1.071 55.936 54.840 0.041 0.000 0.752 37 L CB -0.303 41.770 42.059 0.023 0.000 0.899 37 L HN 0.234 nan 8.230 nan 0.000 0.433 38 I N -0.327 120.265 120.570 0.036 0.000 2.233 38 I HA -0.240 3.930 4.170 0.000 0.000 0.243 38 I C 1.792 177.956 176.117 0.078 0.000 1.093 38 I CA 1.162 62.486 61.300 0.041 0.000 1.380 38 I CB -0.222 37.784 38.000 0.010 0.000 1.067 38 I HN 0.214 nan 8.210 nan 0.000 0.413 39 D N 0.229 120.661 120.400 0.054 0.000 2.312 39 D HA -0.166 4.474 4.640 0.000 0.000 0.211 39 D C 1.942 178.273 176.300 0.051 0.000 0.964 39 D CA 0.667 54.696 54.000 0.047 0.000 0.877 39 D CB -0.106 40.712 40.800 0.030 0.000 0.924 39 D HN 0.411 nan 8.370 nan 0.000 0.515 40 E N 0.092 120.329 120.200 0.062 0.000 2.170 40 E HA -0.129 4.221 4.350 0.000 0.000 0.191 40 E C 0.296 176.936 176.600 0.066 0.000 0.981 40 E CA -0.027 56.404 56.400 0.053 0.000 0.830 40 E CB 0.098 29.827 29.700 0.048 0.000 0.775 40 E HN 0.277 nan 8.360 nan 0.000 0.470 41 H N 1.753 120.829 119.070 0.011 0.000 2.928 41 H HA 0.025 4.581 4.556 0.000 0.000 0.338 41 H C -0.511 174.824 175.328 0.011 0.000 1.047 41 H CA 0.676 56.732 56.048 0.014 0.000 1.435 41 H CB 0.370 30.142 29.762 0.017 0.000 1.428 41 H HN 0.114 nan 8.280 nan 0.000 0.590 42 N N 5.282 123.684 118.700 -0.496 0.000 2.371 42 N HA 0.177 4.917 4.740 0.000 0.000 0.291 42 N C -2.749 172.535 175.510 -0.377 0.000 1.053 42 N CA -2.015 50.862 53.050 -0.288 0.000 0.870 42 N CB 2.125 40.523 38.487 -0.148 0.000 1.503 42 N HN 0.363 nan 8.380 nan 0.000 0.485 43 P HA 0.068 nan 4.420 nan 0.000 0.251 43 P C 0.793 178.075 177.300 -0.030 0.000 1.223 43 P CA 0.394 63.474 63.100 -0.034 0.000 0.796 43 P CB 0.445 32.195 31.700 0.083 0.000 1.068 44 E N 1.264 121.438 120.200 -0.043 0.000 2.085 44 E HA -0.147 4.203 4.350 0.000 0.000 0.194 44 E C -0.774 175.803 176.600 -0.039 0.000 0.994 44 E CA 1.171 57.555 56.400 -0.027 0.000 0.801 44 E CB -2.273 27.412 29.700 -0.024 0.000 0.743 44 E HN 0.239 nan 8.360 nan 0.000 0.453 45 P HA -0.135 nan 4.420 nan 0.000 0.216 45 P C 1.273 178.535 177.300 -0.062 0.000 1.150 45 P CA 1.186 64.243 63.100 -0.073 0.000 0.837 45 P CB -0.017 31.633 31.700 -0.084 0.000 0.786 46 L N -2.166 119.033 121.223 -0.039 0.000 2.418 46 L HA 0.039 4.379 4.340 0.000 0.000 0.218 46 L C 2.115 178.985 176.870 0.000 0.000 1.125 46 L CA 0.588 55.417 54.840 -0.017 0.000 0.835 46 L CB -0.487 41.582 42.059 0.016 0.000 0.953 46 L HN -0.031 nan 8.230 nan 0.000 0.454 47 L N -0.658 120.569 121.223 0.008 0.000 2.477 47 L HA -0.018 4.322 4.340 0.000 0.000 0.220 47 L C 2.343 179.241 176.870 0.046 0.000 1.106 47 L CA 0.141 54.998 54.840 0.029 0.000 0.851 47 L CB -0.106 41.973 42.059 0.033 0.000 0.994 47 L HN 0.117 nan 8.230 nan 0.000 0.462 48 K N 1.007 121.419 120.400 0.019 0.000 2.030 48 K HA -0.238 4.082 4.320 0.000 0.000 0.222 48 K C 1.959 178.596 176.600 0.061 0.000 1.056 48 K CA 2.179 58.481 56.287 0.025 0.000 0.957 48 K CB -0.752 31.699 32.500 -0.081 0.000 0.727 48 K HN 0.303 nan 8.250 nan 0.000 0.452 49 G N -0.650 108.143 108.800 -0.012 0.000 2.422 49 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 49 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 49 G C 1.477 176.525 174.900 0.248 0.000 1.146 49 G CA 1.090 46.212 45.100 0.035 0.000 0.769 49 G HN 0.233 nan 8.290 nan 0.000 0.547 50 V N 1.041 121.055 119.914 0.166 0.000 2.427 50 V HA -0.091 4.029 4.120 0.000 0.000 0.248 50 V C 3.420 179.641 176.094 0.211 0.000 1.051 50 V CA 2.526 64.923 62.300 0.162 0.000 1.048 50 V CB -0.999 30.868 31.823 0.074 0.000 0.666 50 V HN 0.547 nan 8.190 nan 0.000 0.456 51 R N -0.960 119.653 120.500 0.188 0.000 2.075 51 R HA -0.164 4.176 4.340 0.000 0.000 0.232 51 R C 2.085 178.478 176.300 0.155 0.000 1.126 51 R CA 1.920 58.107 56.100 0.145 0.000 0.963 51 R CB -1.510 28.861 30.300 0.120 0.000 0.858 51 R HN 0.606 nan 8.270 nan 0.000 0.435 52 Y N -0.781 119.584 120.300 0.109 0.000 2.200 52 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 52 Y C 2.278 178.328 175.900 0.251 0.000 1.137 52 Y CA 1.441 59.623 58.100 0.138 0.000 1.163 52 Y CB -0.640 37.845 38.460 0.041 0.000 0.988 52 Y HN 0.459 nan 8.280 nan 0.000 0.518 53 Y N -0.634 119.907 120.300 0.401 0.000 2.384 53 Y HA -0.236 4.314 4.550 0.000 0.000 0.289 53 Y C 1.618 177.571 175.900 0.088 0.000 1.152 53 Y CA 1.137 59.381 58.100 0.239 0.000 1.258 53 Y CB -0.024 38.542 38.460 0.176 0.000 0.979 53 Y HN 0.022 nan 8.280 nan 0.000 0.549 54 M N -0.968 118.750 119.600 0.196 0.000 2.404 54 M HA 0.129 4.609 4.480 0.000 0.000 0.271 54 M C 0.294 176.578 176.300 -0.026 0.000 1.128 54 M CA 0.064 55.413 55.300 0.081 0.000 0.982 54 M CB -1.077 31.586 32.600 0.105 0.000 1.445 54 M HN 0.295 nan 8.290 nan 0.000 0.495 55 C N 3.377 122.638 119.300 -0.065 0.000 3.896 55 C HA -0.122 4.338 4.460 0.000 0.000 0.300 55 C C 0.378 175.282 174.990 -0.142 0.000 1.322 55 C CA 0.361 59.300 59.018 -0.132 0.000 2.130 55 C CB -2.561 25.092 27.740 -0.145 0.000 1.363 55 C HN 0.518 nan 8.230 nan 0.000 0.642 56 E N 0.080 120.177 120.200 -0.171 0.000 3.588 56 E HA 0.190 4.540 4.350 0.000 0.000 0.213 56 E C -0.204 176.189 176.600 -0.346 0.000 1.168 56 E CA -0.296 56.000 56.400 -0.173 0.000 1.254 56 E CB 0.458 30.110 29.700 -0.080 0.000 1.302 56 E HN 0.651 nan 8.360 nan 0.000 0.429 57 N N 1.335 119.746 118.700 -0.482 0.000 2.513 57 N HA 0.027 4.767 4.740 0.000 0.000 0.274 57 N C 0.760 176.092 175.510 -0.297 0.000 1.189 57 N CA -0.384 52.186 53.050 -0.800 0.000 0.975 57 N CB 0.737 38.852 38.487 -0.620 0.000 1.157 57 N HN 0.032 nan 8.380 nan 0.000 0.465 58 D N 0.488 120.826 120.400 -0.103 0.000 2.239 58 D HA -0.172 4.468 4.640 0.000 0.000 0.202 58 D C 1.518 177.834 176.300 0.025 0.000 0.993 58 D CA 0.659 54.688 54.000 0.048 0.000 0.874 58 D CB -0.034 40.858 40.800 0.154 0.000 0.922 58 D HN 0.546 nan 8.370 nan 0.000 0.464 59 I N 0.924 121.507 120.570 0.020 0.000 2.850 59 I HA -0.190 3.980 4.170 0.000 0.000 0.266 59 I C 1.315 177.435 176.117 0.005 0.000 1.257 59 I CA 1.004 62.323 61.300 0.031 0.000 1.465 59 I CB 0.126 38.160 38.000 0.058 0.000 1.091 59 I HN -0.095 nan 8.210 nan 0.000 0.467 60 E N 1.001 121.186 120.200 -0.025 0.000 2.418 60 E HA -0.175 4.175 4.350 0.000 0.000 0.197 60 E C 1.550 178.142 176.600 -0.012 0.000 1.026 60 E CA 0.658 57.041 56.400 -0.028 0.000 0.862 60 E CB -0.019 29.649 29.700 -0.052 0.000 0.799 60 E HN 0.595 nan 8.360 nan 0.000 0.518 61 K N 0.984 121.383 120.400 -0.002 0.000 2.426 61 K HA 0.040 4.360 4.320 0.000 0.000 0.193 61 K C 1.016 177.623 176.600 0.011 0.000 1.028 61 K CA -0.063 56.227 56.287 0.005 0.000 1.047 61 K CB 0.273 32.779 32.500 0.011 0.000 0.821 61 K HN -0.089 nan 8.250 nan 0.000 0.513 62 K N 2.117 122.526 120.400 0.016 0.000 2.489 62 K HA -0.018 4.302 4.320 0.000 0.000 0.278 62 K C -0.537 176.073 176.600 0.017 0.000 1.000 62 K CA 0.417 56.718 56.287 0.022 0.000 1.012 62 K CB 0.499 33.017 32.500 0.030 0.000 0.903 62 K HN -0.099 nan 8.250 nan 0.000 0.485 63 R N 3.881 124.392 120.500 0.019 0.000 2.584 63 R HA 0.231 4.572 4.340 0.000 0.000 0.276 63 R C -0.917 175.397 176.300 0.025 0.000 1.046 63 R CA -0.865 55.245 56.100 0.017 0.000 0.906 63 R CB 1.594 31.900 30.300 0.010 0.000 1.215 63 R HN 0.698 nan 8.270 nan 0.000 0.449 64 R N 1.141 121.659 120.500 0.030 0.000 2.242 64 R HA 0.175 4.515 4.340 0.000 0.000 0.334 64 R C 0.682 177.018 176.300 0.059 0.000 1.071 64 R CA -0.054 56.071 56.100 0.041 0.000 0.922 64 R CB 0.816 31.138 30.300 0.036 0.000 1.023 64 R HN 0.642 nan 8.270 nan 0.000 0.458 65 T N 0.889 115.481 114.554 0.063 0.000 2.937 65 T HA 0.602 4.952 4.350 0.000 0.000 0.283 65 T C -0.636 174.163 174.700 0.165 0.000 1.012 65 T CA -0.586 61.552 62.100 0.063 0.000 0.997 65 T CB 1.207 70.039 68.868 -0.060 0.000 1.136 65 T HN 0.624 nan 8.240 nan 0.000 0.551 66 Y N -1.398 118.831 120.300 -0.119 0.000 2.713 66 Y HA 0.651 5.201 4.550 0.000 0.000 0.335 66 Y C -2.437 173.372 175.900 -0.151 0.000 1.222 66 Y CA -1.772 56.310 58.100 -0.029 0.000 1.061 66 Y CB 0.782 39.256 38.460 0.022 0.000 1.314 66 Y HN 0.666 nan 8.280 nan 0.000 0.453 67 Y N 1.817 121.916 120.300 -0.335 0.000 2.387 67 Y HA 0.389 4.939 4.550 0.000 0.000 0.336 67 Y C 0.287 175.915 175.900 -0.454 0.000 1.067 67 Y CA -0.390 57.474 58.100 -0.394 0.000 1.114 67 Y CB 1.447 39.822 38.460 -0.141 0.000 1.208 67 Y HN 0.800 nan 8.280 nan 0.000 0.458 68 D N 0.648 120.890 120.400 -0.264 0.000 2.315 68 D HA 0.393 5.033 4.640 0.000 0.000 0.275 68 D C 1.182 177.488 176.300 0.009 0.000 1.218 68 D CA 0.680 54.600 54.000 -0.133 0.000 1.040 68 D CB 0.609 41.334 40.800 -0.126 0.000 1.123 68 D HN 0.606 nan 8.370 nan 0.000 0.541 69 A N -0.119 122.713 122.820 0.020 0.000 1.830 69 A HA 0.050 4.370 4.320 0.000 0.000 0.214 69 A C 1.547 179.146 177.584 0.025 0.000 1.218 69 A CA 2.025 54.080 52.037 0.029 0.000 0.628 69 A CB -1.417 17.597 19.000 0.024 0.000 0.860 69 A HN 0.504 nan 8.150 nan 0.000 0.454 70 A N -0.825 122.006 122.820 0.018 0.000 3.033 70 A HA 0.455 4.775 4.320 0.000 0.000 0.250 70 A C 1.314 178.918 177.584 0.034 0.000 1.633 70 A CA 0.737 52.785 52.037 0.018 0.000 1.290 70 A CB -1.810 17.197 19.000 0.011 0.000 1.048 70 A HN 2.267 nan 8.150 nan 0.000 0.648 71 G N -0.360 108.478 108.800 0.064 0.000 2.273 71 G HA2 -0.292 3.668 3.960 0.000 0.000 0.280 71 G HA3 -0.292 3.668 3.960 0.000 0.000 0.280 71 G C 0.096 175.114 174.900 0.197 0.000 1.047 71 G CA 0.585 45.786 45.100 0.170 0.000 0.869 71 G HN 0.866 nan 8.290 nan 0.000 0.502 72 Q N -0.278 119.545 119.800 0.039 0.000 2.337 72 Q HA 0.419 4.759 4.340 0.000 0.000 0.255 72 Q C 0.724 176.546 176.000 -0.296 0.000 0.997 72 Q CA -0.445 55.310 55.803 -0.078 0.000 0.925 72 Q CB 0.391 29.079 28.738 -0.084 0.000 1.212 72 Q HN 0.548 nan 8.270 nan 0.000 0.436 73 Q N 3.889 123.440 119.800 -0.414 0.000 2.247 73 Q HA 0.177 4.517 4.340 0.000 0.000 0.288 73 Q C -1.421 174.316 176.000 -0.439 0.000 1.079 73 Q CA 0.415 55.783 55.803 -0.726 0.000 0.932 73 Q CB 0.418 28.808 28.738 -0.581 0.000 1.133 73 Q HN 0.656 nan 8.270 nan 0.000 0.377 74 L N 3.792 124.729 121.223 -0.477 0.000 2.409 74 L HA 0.479 4.819 4.340 0.000 0.000 0.262 74 L C -0.971 175.885 176.870 -0.024 0.000 0.992 74 L CA -1.101 53.596 54.840 -0.238 0.000 0.817 74 L CB 2.301 44.192 42.059 -0.280 0.000 1.350 74 L HN 0.404 nan 8.230 nan 0.000 0.411 75 V N 2.584 122.526 119.914 0.047 0.000 2.637 75 V HA 0.112 4.232 4.120 0.000 0.000 0.296 75 V C -0.406 175.794 176.094 0.177 0.000 1.046 75 V CA -0.168 62.188 62.300 0.093 0.000 1.066 75 V CB 1.262 33.109 31.823 0.040 0.000 0.968 75 V HN 0.734 nan 8.190 nan 0.000 0.483 76 D N 3.294 123.769 120.400 0.125 0.000 2.381 76 D HA 0.272 4.912 4.640 0.000 0.000 0.235 76 D C 0.654 176.934 176.300 -0.034 0.000 1.068 76 D CA 0.160 54.156 54.000 -0.007 0.000 0.832 76 D CB 1.626 42.254 40.800 -0.287 0.000 1.101 76 D HN 0.559 nan 8.370 nan 0.000 0.515 77 D N 2.233 122.614 120.400 -0.031 0.000 2.265 77 D HA -0.194 4.446 4.640 0.000 0.000 0.208 77 D C 1.630 177.907 176.300 -0.038 0.000 0.977 77 D CA 1.952 55.938 54.000 -0.024 0.000 0.871 77 D CB -0.549 40.242 40.800 -0.015 0.000 0.925 77 D HN 0.550 nan 8.370 nan 0.000 0.485 78 T N 0.020 114.532 114.554 -0.071 0.000 2.624 78 T HA -0.084 4.266 4.350 0.000 0.000 0.268 78 T C 1.050 175.726 174.700 -0.041 0.000 1.041 78 T CA 1.474 63.533 62.100 -0.068 0.000 1.159 78 T CB -0.136 68.665 68.868 -0.111 0.000 0.863 78 T HN 0.516 nan 8.240 nan 0.000 0.434 79 K N 1.538 121.917 120.400 -0.035 0.000 2.156 79 K HA 0.402 4.722 4.320 0.000 0.000 0.254 79 K C -0.451 176.149 176.600 0.000 0.000 0.950 79 K CA -0.469 55.810 56.287 -0.013 0.000 0.849 79 K CB 1.421 33.916 32.500 -0.008 0.000 1.100 79 K HN 0.039 nan 8.250 nan 0.000 0.434 80 T N 1.156 115.717 114.554 0.010 0.000 2.814 80 T HA 0.049 4.399 4.350 0.000 0.000 0.297 80 T C 0.139 174.851 174.700 0.020 0.000 0.956 80 T CA -0.500 61.608 62.100 0.014 0.000 1.123 80 T CB 0.183 69.064 68.868 0.021 0.000 0.902 80 T HN 0.476 nan 8.240 nan 0.000 0.528 81 N N 3.518 122.227 118.700 0.015 0.000 3.105 81 N HA 0.026 4.766 4.740 0.000 0.000 0.256 81 N C -0.175 175.344 175.510 0.016 0.000 1.174 81 N CA -0.437 52.624 53.050 0.018 0.000 1.030 81 N CB 0.076 38.573 38.487 0.015 0.000 1.305 81 N HN 0.585 nan 8.380 nan 0.000 0.509 82 N N 2.219 120.932 118.700 0.022 0.000 2.468 82 N HA -0.011 4.729 4.740 0.000 0.000 0.265 82 N C -0.806 174.714 175.510 0.017 0.000 1.199 82 N CA 0.204 53.264 53.050 0.016 0.000 0.928 82 N CB 0.457 38.959 38.487 0.025 0.000 1.059 82 N HN 0.512 nan 8.380 nan 0.000 0.467 83 R N 2.224 122.726 120.500 0.003 0.000 2.472 83 R HA 0.256 4.596 4.340 0.000 0.000 0.294 83 R C -1.220 175.069 176.300 -0.018 0.000 1.243 83 R CA -0.669 55.434 56.100 0.005 0.000 1.023 83 R CB -0.114 30.188 30.300 0.003 0.000 1.157 83 R HN 0.262 nan 8.270 nan 0.000 0.530 84 T N 2.242 116.792 114.554 -0.006 0.000 2.780 84 T HA 0.257 4.607 4.350 0.000 0.000 0.294 84 T C 0.121 174.793 174.700 -0.048 0.000 0.949 84 T CA -0.260 61.801 62.100 -0.065 0.000 1.074 84 T CB 1.011 69.847 68.868 -0.053 0.000 0.910 84 T HN 0.624 nan 8.240 nan 0.000 0.501 85 S N 3.161 118.777 115.700 -0.140 0.000 2.478 85 S HA 0.434 4.904 4.470 0.000 0.000 0.312 85 S C -0.762 173.722 174.600 -0.194 0.000 1.094 85 S CA -1.065 57.080 58.200 -0.093 0.000 1.081 85 S CB 0.806 63.929 63.200 -0.128 0.000 1.007 85 S HN 0.678 nan 8.310 nan 0.000 0.475 86 H N 1.797 120.831 119.070 -0.060 0.000 2.489 86 H HA 0.399 4.955 4.556 0.000 0.000 0.322 86 H C 0.538 175.701 175.328 -0.275 0.000 1.091 86 H CA -0.369 55.550 56.048 -0.214 0.000 1.291 86 H CB 1.720 31.331 29.762 -0.251 0.000 1.436 86 H HN 0.898 nan 8.280 nan 0.000 0.480 87 A N 3.650 126.268 122.820 -0.337 0.000 2.305 87 A HA -0.038 4.282 4.320 0.000 0.000 0.236 87 A C 1.265 178.636 177.584 -0.356 0.000 1.392 87 A CA -0.290 51.557 52.037 -0.316 0.000 1.205 87 A CB -0.898 17.888 19.000 -0.357 0.000 0.881 87 A HN 0.826 nan 8.150 nan 0.000 0.558 88 W N -1.554 119.594 121.300 -0.253 0.000 2.379 88 W HA -0.176 4.484 4.660 0.000 0.000 0.307 88 W C 2.276 178.380 176.519 -0.692 0.000 1.200 88 W CA 1.509 58.515 57.345 -0.565 0.000 1.297 88 W CB -0.205 28.977 29.460 -0.462 0.000 1.140 88 W HN 0.773 nan 8.180 nan 0.000 0.507 89 H N 0.944 120.019 119.070 0.008 0.000 2.353 89 H HA -0.172 4.384 4.556 0.000 0.000 0.300 89 H C 2.119 177.489 175.328 0.070 0.000 1.090 89 H CA 2.427 58.596 56.048 0.203 0.000 1.327 89 H CB -0.336 29.670 29.762 0.407 0.000 1.383 89 H HN 0.026 nan 8.280 nan 0.000 0.508 90 K N -0.190 120.058 120.400 -0.254 0.000 2.063 90 K HA -0.159 4.161 4.320 0.000 0.000 0.208 90 K C 2.241 178.608 176.600 -0.388 0.000 1.048 90 K CA 1.582 57.502 56.287 -0.611 0.000 0.928 90 K CB -0.361 31.602 32.500 -0.896 0.000 0.713 90 K HN 0.345 nan 8.250 nan 0.000 0.442 91 L N 0.528 121.525 121.223 -0.376 0.000 2.046 91 L HA -0.138 4.202 4.340 0.000 0.000 0.208 91 L C 1.974 178.772 176.870 -0.119 0.000 1.077 91 L CA 1.526 56.191 54.840 -0.291 0.000 0.747 91 L CB -0.357 41.462 42.059 -0.400 0.000 0.896 91 L HN 0.145 nan 8.230 nan 0.000 0.432 92 F N -1.357 118.545 119.950 -0.080 0.000 2.113 92 F HA -0.137 4.390 4.527 0.000 0.000 0.297 92 F C 2.434 178.217 175.800 -0.028 0.000 1.103 92 F CA 1.192 59.146 58.000 -0.077 0.000 1.248 92 F CB -1.497 37.432 39.000 -0.117 0.000 0.999 92 F HN -0.149 nan 8.300 nan 0.000 0.475 93 V N 0.441 120.436 119.914 0.135 0.000 2.231 93 V HA -0.328 3.792 4.120 0.000 0.000 0.248 93 V C 2.165 178.341 176.094 0.137 0.000 1.054 93 V CA 2.330 64.698 62.300 0.113 0.000 1.015 93 V CB -0.693 31.186 31.823 0.094 0.000 0.638 93 V HN 0.178 nan 8.190 nan 0.000 0.444 94 D N -0.822 119.666 120.400 0.145 0.000 2.172 94 D HA -0.242 4.398 4.640 0.000 0.000 0.196 94 D C 2.190 178.556 176.300 0.109 0.000 0.999 94 D CA 1.657 55.730 54.000 0.123 0.000 0.856 94 D CB -0.190 40.650 40.800 0.067 0.000 0.934 94 D HN 0.572 nan 8.370 nan 0.000 0.453 95 Q N 0.028 119.895 119.800 0.112 0.000 2.096 95 Q HA -0.146 4.194 4.340 0.000 0.000 0.197 95 Q C 2.067 178.145 176.000 0.129 0.000 0.964 95 Q CA 1.177 57.052 55.803 0.120 0.000 0.838 95 Q CB 0.126 28.935 28.738 0.119 0.000 0.906 95 Q HN 0.159 nan 8.270 nan 0.000 0.444 96 K N -0.352 120.118 120.400 0.117 0.000 2.001 96 K HA -0.114 4.206 4.320 0.000 0.000 0.208 96 K C 1.925 178.616 176.600 0.151 0.000 1.048 96 K CA 1.946 58.306 56.287 0.122 0.000 0.932 96 K CB -0.279 32.279 32.500 0.098 0.000 0.715 96 K HN 0.082 nan 8.250 nan 0.000 0.437 97 T N 1.002 115.623 114.554 0.112 0.000 2.544 97 T HA -0.277 4.073 4.350 0.000 0.000 0.264 97 T C 1.855 176.619 174.700 0.107 0.000 1.096 97 T CA 2.080 64.230 62.100 0.082 0.000 1.181 97 T CB -0.528 68.375 68.868 0.058 0.000 0.864 97 T HN 0.442 nan 8.240 nan 0.000 0.415 98 Q N -0.333 119.540 119.800 0.122 0.000 2.234 98 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 98 Q C 1.919 178.021 176.000 0.170 0.000 0.980 98 Q CA 1.428 57.306 55.803 0.123 0.000 0.869 98 Q CB -0.541 28.271 28.738 0.123 0.000 0.912 98 Q HN 0.679 nan 8.270 nan 0.000 0.436 99 Y N -0.255 120.085 120.300 0.067 0.000 2.200 99 Y HA -0.098 4.452 4.550 0.000 0.000 0.290 99 Y C 1.500 177.439 175.900 0.064 0.000 1.137 99 Y CA 1.611 59.754 58.100 0.072 0.000 1.163 99 Y CB 0.035 38.550 38.460 0.091 0.000 0.988 99 Y HN 0.156 nan 8.280 nan 0.000 0.518 100 L N -1.952 119.368 121.223 0.161 0.000 2.102 100 L HA -0.077 4.264 4.340 0.000 0.000 0.202 100 L C 1.725 178.681 176.870 0.143 0.000 1.076 100 L CA 0.834 55.740 54.840 0.110 0.000 0.761 100 L CB -0.249 41.874 42.059 0.108 0.000 0.921 100 L HN -0.030 nan 8.230 nan 0.000 0.444 101 V N -1.216 118.754 119.914 0.093 0.000 3.604 101 V HA 0.187 4.307 4.120 0.000 0.000 0.277 101 V C 2.199 178.299 176.094 0.009 0.000 1.399 101 V CA 0.744 63.074 62.300 0.049 0.000 1.034 101 V CB 0.416 32.245 31.823 0.010 0.000 0.824 101 V HN 0.402 nan 8.190 nan 0.000 0.439 102 G N 0.411 109.227 108.800 0.027 0.000 2.469 102 G HA2 -0.167 3.793 3.960 0.000 0.000 0.220 102 G HA3 -0.167 3.793 3.960 0.000 0.000 0.220 102 G C 0.683 175.584 174.900 0.002 0.000 1.136 102 G CA 0.688 45.800 45.100 0.021 0.000 0.759 102 G HN 0.444 nan 8.290 nan 0.000 0.562 103 E N 1.147 121.339 120.200 -0.015 0.000 2.227 103 E HA 0.313 4.663 4.350 0.000 0.000 0.282 103 E C -2.329 174.241 176.600 -0.050 0.000 1.015 103 E CA -2.408 53.973 56.400 -0.031 0.000 0.823 103 E CB 1.348 31.019 29.700 -0.048 0.000 1.081 103 E HN 0.063 nan 8.360 nan 0.000 0.396 104 P HA -0.018 nan 4.420 nan 0.000 0.268 104 P C -0.374 176.847 177.300 -0.132 0.000 1.204 104 P CA -0.162 62.913 63.100 -0.041 0.000 0.768 104 P CB 0.458 32.169 31.700 0.017 0.000 0.842 105 V N 3.475 123.262 119.914 -0.211 0.000 2.673 105 V HA 0.076 4.196 4.120 0.000 0.000 0.303 105 V C 0.722 176.439 176.094 -0.629 0.000 1.046 105 V CA 0.532 62.520 62.300 -0.521 0.000 1.126 105 V CB -0.126 31.290 31.823 -0.678 0.000 0.934 105 V HN 0.561 nan 8.190 nan 0.000 0.487 106 T N 5.428 119.577 114.554 -0.675 0.000 2.855 106 T HA 0.715 5.065 4.350 0.000 0.000 0.281 106 T C -0.660 173.625 174.700 -0.691 0.000 1.007 106 T CA -0.121 61.671 62.100 -0.514 0.000 1.009 106 T CB 0.958 69.689 68.868 -0.228 0.000 0.983 106 T HN 0.324 nan 8.240 nan 0.000 0.455 107 F N 0.907 120.812 119.950 -0.075 0.000 2.522 107 F HA 0.674 5.201 4.527 0.000 0.000 0.324 107 F C 0.579 176.333 175.800 -0.077 0.000 1.077 107 F CA -0.837 57.105 58.000 -0.096 0.000 0.944 107 F CB 2.288 41.194 39.000 -0.157 0.000 1.175 107 F HN 0.409 nan 8.300 nan 0.000 0.468 108 T N 0.482 115.103 114.554 0.110 0.000 2.952 108 T HA 0.651 5.002 4.350 0.000 0.000 0.305 108 T C -0.957 173.761 174.700 0.030 0.000 1.064 108 T CA -1.002 61.128 62.100 0.050 0.000 1.008 108 T CB 1.685 70.569 68.868 0.026 0.000 1.078 108 T HN 0.755 nan 8.240 nan 0.000 0.459 109 S N 0.733 116.439 115.700 0.009 0.000 2.596 109 S HA 0.559 5.029 4.470 0.000 0.000 0.270 109 S C -0.703 173.899 174.600 0.003 0.000 1.155 109 S CA -0.788 57.413 58.200 0.001 0.000 0.827 109 S CB 1.744 64.928 63.200 -0.027 0.000 1.130 109 S HN 0.407 nan 8.310 nan 0.000 0.467 110 D N 0.774 121.181 120.400 0.012 0.000 2.305 110 D HA 0.148 4.788 4.640 0.000 0.000 0.206 110 D C 0.141 176.452 176.300 0.019 0.000 0.974 110 D CA 0.515 54.525 54.000 0.016 0.000 0.871 110 D CB -0.089 40.724 40.800 0.022 0.000 0.947 110 D HN 0.499 nan 8.370 nan 0.000 0.516 111 N N 1.108 119.820 118.700 0.020 0.000 2.421 111 N HA 0.010 4.750 4.740 0.000 0.000 0.260 111 N C 0.741 176.246 175.510 -0.008 0.000 1.173 111 N CA 0.061 53.130 53.050 0.032 0.000 0.960 111 N CB 0.675 39.202 38.487 0.066 0.000 1.273 111 N HN -0.245 nan 8.380 nan 0.000 0.497 112 K N 1.064 121.467 120.400 0.005 0.000 2.148 112 K HA 0.022 4.342 4.320 0.000 0.000 0.204 112 K C 1.477 178.058 176.600 -0.032 0.000 1.050 112 K CA 1.215 57.492 56.287 -0.016 0.000 0.942 112 K CB -0.175 32.322 32.500 -0.006 0.000 0.724 112 K HN 0.495 nan 8.250 nan 0.000 0.446 113 T N 1.344 115.904 114.554 0.009 0.000 2.708 113 T HA -0.164 4.186 4.350 0.000 0.000 0.266 113 T C 1.672 176.354 174.700 -0.031 0.000 1.037 113 T CA 1.364 63.489 62.100 0.041 0.000 1.146 113 T CB -0.346 68.645 68.868 0.205 0.000 0.865 113 T HN 0.122 nan 8.240 nan 0.000 0.435 114 L N 0.902 121.968 121.223 -0.263 0.000 2.012 114 L HA 0.012 4.352 4.340 0.000 0.000 0.210 114 L C 2.241 178.961 176.870 -0.250 0.000 1.073 114 L CA 1.503 56.006 54.840 -0.561 0.000 0.748 114 L CB -0.861 40.755 42.059 -0.738 0.000 0.891 114 L HN 0.144 nan 8.230 nan 0.000 0.431 115 L N -0.190 120.927 121.223 -0.177 0.000 2.042 115 L HA -0.231 4.109 4.340 0.000 0.000 0.210 115 L C 2.414 179.215 176.870 -0.115 0.000 1.076 115 L CA 1.869 56.627 54.840 -0.137 0.000 0.749 115 L CB -0.644 41.368 42.059 -0.079 0.000 0.893 115 L HN 0.425 nan 8.230 nan 0.000 0.432 116 E N -1.579 118.557 120.200 -0.106 0.000 2.031 116 E HA -0.275 4.075 4.350 0.000 0.000 0.193 116 E C 2.180 178.709 176.600 -0.118 0.000 0.994 116 E CA 1.946 58.266 56.400 -0.133 0.000 0.800 116 E CB -0.402 29.178 29.700 -0.201 0.000 0.752 116 E HN 0.565 nan 8.360 nan 0.000 0.447 117 Y N 0.286 120.554 120.300 -0.053 0.000 2.207 117 Y HA -0.242 4.308 4.550 0.000 0.000 0.287 117 Y C 2.354 178.268 175.900 0.023 0.000 1.156 117 Y CA 0.682 58.814 58.100 0.053 0.000 1.182 117 Y CB -0.035 38.482 38.460 0.095 0.000 0.979 117 Y HN -0.071 nan 8.280 nan 0.000 0.521 118 V N 0.288 120.210 119.914 0.012 0.000 2.270 118 V HA -0.300 3.820 4.120 0.000 0.000 0.245 118 V C 1.994 177.887 176.094 -0.335 0.000 1.043 118 V CA 1.917 64.030 62.300 -0.312 0.000 1.014 118 V CB -0.572 30.905 31.823 -0.577 0.000 0.645 118 V HN 0.485 nan 8.190 nan 0.000 0.447 119 N N 0.153 118.723 118.700 -0.217 0.000 2.104 119 N HA -0.242 4.498 4.740 0.000 0.000 0.190 119 N C 1.926 177.405 175.510 -0.052 0.000 1.024 119 N CA 1.902 54.889 53.050 -0.104 0.000 0.853 119 N CB -0.254 38.210 38.487 -0.038 0.000 1.008 119 N HN 0.686 nan 8.380 nan 0.000 0.424 120 E N 1.300 121.480 120.200 -0.033 0.000 2.097 120 E HA -0.186 4.164 4.350 0.000 0.000 0.196 120 E C 1.989 178.607 176.600 0.031 0.000 1.000 120 E CA 1.117 57.526 56.400 0.016 0.000 0.804 120 E CB -0.395 29.333 29.700 0.047 0.000 0.740 120 E HN 0.331 nan 8.360 nan 0.000 0.454 121 L N -0.471 120.733 121.223 -0.031 0.000 2.131 121 L HA 0.267 4.607 4.340 0.000 0.000 0.206 121 L C 0.801 177.640 176.870 -0.051 0.000 1.087 121 L CA 1.594 56.404 54.840 -0.050 0.000 0.767 121 L CB -0.027 41.832 42.059 -0.333 0.000 0.917 121 L HN 0.139 nan 8.230 nan 0.000 0.441 122 A N -0.903 121.812 122.820 -0.176 0.000 3.082 122 A HA 0.517 4.837 4.320 0.000 0.000 0.328 122 A C -0.400 177.229 177.584 0.075 0.000 1.089 122 A CA -0.175 51.699 52.037 -0.272 0.000 0.802 122 A CB -0.081 18.285 19.000 -1.057 0.000 1.138 122 A HN 0.333 nan 8.150 nan 0.000 0.474 123 D N -0.385 120.130 120.400 0.191 0.000 2.583 123 D HA 0.111 4.751 4.640 0.000 0.000 0.282 123 D C 0.336 176.749 176.300 0.188 0.000 1.485 123 D CA 0.295 54.431 54.000 0.226 0.000 0.834 123 D CB 0.734 41.631 40.800 0.162 0.000 1.258 123 D HN 0.388 nan 8.370 nan 0.000 0.470 124 D N -0.985 119.536 120.400 0.202 0.000 2.900 124 D HA -0.020 4.620 4.640 0.000 0.000 0.175 124 D C 0.728 177.119 176.300 0.152 0.000 1.476 124 D CA 0.074 54.163 54.000 0.148 0.000 1.488 124 D CB 0.569 41.431 40.800 0.102 0.000 1.426 124 D HN -0.086 nan 8.370 nan 0.000 0.295 125 D N 0.495 120.996 120.400 0.167 0.000 2.269 125 D HA -0.074 4.566 4.640 0.000 0.000 0.208 125 D C 1.790 178.224 176.300 0.224 0.000 0.963 125 D CA 0.319 54.408 54.000 0.148 0.000 0.864 125 D CB -0.031 40.836 40.800 0.111 0.000 0.936 125 D HN 0.204 nan 8.370 nan 0.000 0.505 126 F N 2.383 122.427 119.950 0.156 0.000 2.146 126 F HA -0.161 4.366 4.527 0.000 0.000 0.298 126 F C 1.624 177.480 175.800 0.094 0.000 1.096 126 F CA 1.235 59.322 58.000 0.145 0.000 1.275 126 F CB -0.034 39.021 39.000 0.092 0.000 1.008 126 F HN -0.226 nan 8.300 nan 0.000 0.480 127 D N 0.708 121.132 120.400 0.041 0.000 2.103 127 D HA -0.222 4.418 4.640 0.000 0.000 0.190 127 D C 1.765 177.999 176.300 -0.110 0.000 0.997 127 D CA 1.876 55.825 54.000 -0.085 0.000 0.833 127 D CB -0.870 39.956 40.800 0.043 0.000 0.961 127 D HN 0.402 nan 8.370 nan 0.000 0.447 128 D N 0.155 120.540 120.400 -0.024 0.000 2.310 128 D HA -0.086 4.554 4.640 0.000 0.000 0.212 128 D C 1.983 178.271 176.300 -0.020 0.000 0.965 128 D CA 0.312 54.303 54.000 -0.014 0.000 0.879 128 D CB 0.203 41.013 40.800 0.015 0.000 0.921 128 D HN 0.257 nan 8.370 nan 0.000 0.510 129 I N 0.438 120.993 120.570 -0.025 0.000 2.494 129 I HA -0.085 4.085 4.170 0.000 0.000 0.250 129 I C 2.301 178.426 176.117 0.015 0.000 1.112 129 I CA 0.238 61.556 61.300 0.030 0.000 1.438 129 I CB -0.795 37.262 38.000 0.094 0.000 1.111 129 I HN -0.008 nan 8.210 nan 0.000 0.431 130 L N 1.642 122.762 121.223 -0.173 0.000 2.079 130 L HA -0.178 4.162 4.340 0.000 0.000 0.210 130 L C 2.161 178.891 176.870 -0.233 0.000 1.081 130 L CA 1.808 56.462 54.840 -0.310 0.000 0.752 130 L CB -0.959 40.750 42.059 -0.583 0.000 0.896 130 L HN 0.222 nan 8.230 nan 0.000 0.433 131 N N -0.183 118.426 118.700 -0.152 0.000 2.069 131 N HA -0.197 4.543 4.740 0.000 0.000 0.191 131 N C 1.583 177.041 175.510 -0.086 0.000 1.031 131 N CA 1.623 54.618 53.050 -0.092 0.000 0.852 131 N CB -0.061 38.396 38.487 -0.051 0.000 1.018 131 N HN 0.478 nan 8.380 nan 0.000 0.423 132 E N -0.041 120.117 120.200 -0.070 0.000 2.347 132 E HA -0.030 4.320 4.350 0.000 0.000 0.196 132 E C 1.565 178.109 176.600 -0.093 0.000 1.008 132 E CA 0.564 56.927 56.400 -0.063 0.000 0.852 132 E CB -0.135 29.554 29.700 -0.019 0.000 0.783 132 E HN 0.407 nan 8.360 nan 0.000 0.505 133 T N 0.641 115.105 114.554 -0.149 0.000 2.809 133 T HA -0.044 4.306 4.350 0.000 0.000 0.260 133 T C 2.207 176.743 174.700 -0.274 0.000 1.039 133 T CA 0.788 62.720 62.100 -0.280 0.000 1.141 133 T CB -0.084 68.392 68.868 -0.653 0.000 0.869 133 T HN -0.035 nan 8.240 nan 0.000 0.437 134 V N 2.156 121.927 119.914 -0.238 0.000 2.261 134 V HA -0.183 3.937 4.120 0.000 0.000 0.246 134 V C 2.548 178.582 176.094 -0.100 0.000 1.047 134 V CA 1.773 63.980 62.300 -0.155 0.000 1.015 134 V CB -0.656 31.106 31.823 -0.101 0.000 0.642 134 V HN 0.453 nan 8.190 nan 0.000 0.446 135 K N 0.630 120.971 120.400 -0.098 0.000 2.015 135 K HA -0.310 4.010 4.320 0.000 0.000 0.216 135 K C 1.970 178.474 176.600 -0.159 0.000 1.052 135 K CA 2.569 58.781 56.287 -0.126 0.000 0.937 135 K CB -0.513 31.890 32.500 -0.162 0.000 0.719 135 K HN 0.575 nan 8.250 nan 0.000 0.446 136 N N 0.554 119.161 118.700 -0.154 0.000 2.104 136 N HA -0.189 4.551 4.740 0.000 0.000 0.190 136 N C 2.024 177.481 175.510 -0.089 0.000 1.024 136 N CA 1.835 54.811 53.050 -0.124 0.000 0.853 136 N CB -0.190 38.240 38.487 -0.095 0.000 1.008 136 N HN 0.499 nan 8.380 nan 0.000 0.424 137 M N -0.312 119.230 119.600 -0.097 0.000 2.419 137 M HA 0.091 4.571 4.480 0.000 0.000 0.264 137 M C 1.585 177.866 176.300 -0.032 0.000 1.082 137 M CA 1.259 56.512 55.300 -0.078 0.000 1.119 137 M CB 0.167 32.711 32.600 -0.094 0.000 1.398 137 M HN -0.151 nan 8.290 nan 0.000 0.453 138 S N 1.446 117.140 115.700 -0.010 0.000 2.395 138 S HA 0.003 4.473 4.470 0.000 0.000 0.225 138 S C 1.457 176.126 174.600 0.115 0.000 1.027 138 S CA 1.542 59.779 58.200 0.061 0.000 0.965 138 S CB -0.539 62.706 63.200 0.076 0.000 0.812 138 S HN 0.656 nan 8.310 nan 0.000 0.482 139 N N 0.927 119.677 118.700 0.084 0.000 2.171 139 N HA -0.014 4.726 4.740 0.000 0.000 0.184 139 N C 1.669 177.210 175.510 0.051 0.000 1.021 139 N CA 0.910 54.047 53.050 0.144 0.000 0.854 139 N CB 0.044 38.565 38.487 0.056 0.000 0.994 139 N HN 0.315 nan 8.380 nan 0.000 0.426 140 K N -1.112 119.289 120.400 0.001 0.000 2.308 140 K HA 0.213 4.533 4.320 0.000 0.000 0.197 140 K C 1.095 177.671 176.600 -0.041 0.000 1.049 140 K CA 0.657 56.932 56.287 -0.020 0.000 0.991 140 K CB 0.799 33.286 32.500 -0.022 0.000 0.836 140 K HN 0.234 nan 8.250 nan 0.000 0.500 141 G N 1.563 110.338 108.800 -0.042 0.000 2.232 141 G HA2 -0.236 3.724 3.960 0.000 0.000 0.226 141 G HA3 -0.236 3.724 3.960 0.000 0.000 0.226 141 G C 0.039 174.896 174.900 -0.073 0.000 0.996 141 G CA 0.043 45.113 45.100 -0.049 0.000 0.626 141 G HN 0.284 nan 8.290 nan 0.000 0.509 142 I N -0.169 120.333 120.570 -0.113 0.000 2.785 142 I HA 0.620 4.790 4.170 0.000 0.000 0.293 142 I C -2.121 173.842 176.117 -0.256 0.000 1.446 142 I CA -0.872 60.299 61.300 -0.216 0.000 1.028 142 I CB 2.146 39.955 38.000 -0.319 0.000 1.349 142 I HN 0.047 nan 8.210 nan 0.000 0.438 143 E N 4.993 125.029 120.200 -0.274 0.000 2.246 143 E HA 0.448 4.798 4.350 0.000 0.000 0.266 143 E C -2.130 174.383 176.600 -0.145 0.000 0.880 143 E CA -0.303 55.989 56.400 -0.180 0.000 0.762 143 E CB 1.227 30.868 29.700 -0.099 0.000 1.180 143 E HN 0.408 nan 8.360 nan 0.000 0.416 144 Y N 3.426 123.824 120.300 0.164 0.000 2.323 144 Y HA 0.579 5.129 4.550 0.000 0.000 0.331 144 Y C -0.288 175.853 175.900 0.402 0.000 1.092 144 Y CA -0.819 57.407 58.100 0.210 0.000 1.150 144 Y CB 1.002 39.579 38.460 0.196 0.000 1.200 144 Y HN 0.519 nan 8.280 nan 0.000 0.472 145 W N 3.911 125.464 121.300 0.421 0.000 3.032 145 W HA 0.431 5.091 4.660 0.000 0.000 0.335 145 W C -2.026 174.633 176.519 0.234 0.000 1.154 145 W CA -1.747 55.818 57.345 0.367 0.000 1.204 145 W CB 0.325 29.993 29.460 0.347 0.000 1.416 145 W HN 0.558 nan 8.180 nan 0.000 0.521 146 H N 4.720 123.947 119.070 0.262 0.000 2.481 146 H HA 0.475 5.031 4.556 0.000 0.000 0.333 146 H C -2.525 172.809 175.328 0.009 0.000 1.066 146 H CA -2.212 53.780 56.048 -0.094 0.000 1.209 146 H CB 2.509 31.832 29.762 -0.732 0.000 1.445 146 H HN 0.178 nan 8.280 nan 0.000 0.488 147 P HA 0.230 nan 4.420 nan 0.000 0.296 147 P C -1.286 175.792 177.300 -0.371 0.000 1.306 147 P CA -0.304 62.555 63.100 -0.401 0.000 0.818 147 P CB 0.618 32.160 31.700 -0.264 0.000 0.969 148 F N 0.884 120.627 119.950 -0.344 0.000 2.665 148 F HA 0.535 5.062 4.527 0.000 0.000 0.308 148 F C -1.521 174.286 175.800 0.011 0.000 1.112 148 F CA -1.638 56.409 58.000 0.078 0.000 0.972 148 F CB 1.066 40.166 39.000 0.168 0.000 1.295 148 F HN 0.184 nan 8.300 nan 0.000 0.440 149 V N 2.487 122.406 119.914 0.008 0.000 2.530 149 V HA 0.519 4.639 4.120 0.000 0.000 0.282 149 V C 0.186 176.122 176.094 -0.263 0.000 1.048 149 V CA 0.943 63.170 62.300 -0.121 0.000 0.997 149 V CB 0.579 32.476 31.823 0.124 0.000 0.987 149 V HN 1.159 nan 8.190 nan 0.000 0.477 150 D N 3.630 123.834 120.400 -0.326 0.000 2.363 150 D HA 0.436 5.076 4.640 0.000 0.000 0.240 150 D C 1.212 177.472 176.300 -0.066 0.000 1.236 150 D CA 0.394 54.238 54.000 -0.260 0.000 0.927 150 D CB 0.423 41.094 40.800 -0.215 0.000 1.150 150 D HN 1.145 nan 8.370 nan 0.000 0.458 151 E N -1.324 118.867 120.200 -0.016 0.000 2.153 151 E HA 0.083 4.433 4.350 0.000 0.000 0.194 151 E C 2.142 178.751 176.600 0.016 0.000 0.988 151 E CA 1.978 58.391 56.400 0.022 0.000 0.811 151 E CB -1.190 28.532 29.700 0.038 0.000 0.746 151 E HN 0.918 nan 8.360 nan 0.000 0.466 152 E N -0.776 119.427 120.200 0.006 0.000 2.481 152 E HA 0.357 4.707 4.350 0.000 0.000 0.195 152 E C 1.879 178.499 176.600 0.033 0.000 1.047 152 E CA 1.130 57.540 56.400 0.018 0.000 0.867 152 E CB -0.644 29.066 29.700 0.016 0.000 0.858 152 E HN 1.543 nan 8.360 nan 0.000 0.513 153 G N -0.236 108.585 108.800 0.035 0.000 2.159 153 G HA2 -0.175 3.785 3.960 0.000 0.000 0.227 153 G HA3 -0.175 3.785 3.960 0.000 0.000 0.227 153 G C 0.178 175.174 174.900 0.160 0.000 0.986 153 G CA 0.258 45.406 45.100 0.080 0.000 0.651 153 G HN 0.376 nan 8.290 nan 0.000 0.523 154 E N -0.744 119.514 120.200 0.097 0.000 2.250 154 E HA 0.594 4.944 4.350 0.000 0.000 0.265 154 E C -0.265 176.296 176.600 -0.065 0.000 1.033 154 E CA -1.025 55.447 56.400 0.119 0.000 0.888 154 E CB 0.989 30.735 29.700 0.077 0.000 1.151 154 E HN 0.125 nan 8.360 nan 0.000 0.412 155 F N 1.694 121.393 119.950 -0.419 0.000 2.456 155 F HA 0.158 4.685 4.527 0.000 0.000 0.358 155 F C 0.189 175.838 175.800 -0.252 0.000 1.095 155 F CA 0.431 58.085 58.000 -0.577 0.000 1.216 155 F CB 0.543 39.043 39.000 -0.833 0.000 1.125 155 F HN 0.129 nan 8.300 nan 0.000 0.549 156 D N 3.953 123.810 120.400 -0.905 0.000 2.602 156 D HA 0.335 4.975 4.640 0.000 0.000 0.236 156 D C -1.731 174.248 176.300 -0.535 0.000 1.209 156 D CA -0.207 53.391 54.000 -0.670 0.000 0.831 156 D CB 1.819 42.158 40.800 -0.767 0.000 1.478 156 D HN 0.420 nan 8.370 nan 0.000 0.438 157 Y N -0.858 119.324 120.300 -0.198 0.000 2.470 157 Y HA 0.736 5.286 4.550 0.000 0.000 0.341 157 Y C -1.473 174.423 175.900 -0.007 0.000 1.021 157 Y CA -1.026 57.007 58.100 -0.111 0.000 1.025 157 Y CB 1.239 39.548 38.460 -0.253 0.000 1.266 157 Y HN 0.035 nan 8.280 nan 0.000 0.448 158 V N 4.880 124.872 119.914 0.131 0.000 2.789 158 V HA 0.360 4.480 4.120 0.000 0.000 0.311 158 V C -0.183 176.074 176.094 0.272 0.000 1.073 158 V CA -1.084 61.285 62.300 0.116 0.000 0.921 158 V CB 2.448 34.328 31.823 0.095 0.000 1.009 158 V HN 0.934 nan 8.190 nan 0.000 0.426 159 I N 3.091 123.827 120.570 0.276 0.000 2.648 159 I HA 0.163 4.333 4.170 0.000 0.000 0.284 159 I C -0.896 175.477 176.117 0.427 0.000 1.153 159 I CA 0.448 62.005 61.300 0.429 0.000 1.426 159 I CB 0.339 38.529 38.000 0.316 0.000 1.381 159 I HN 0.583 nan 8.210 nan 0.000 0.571 160 F N 8.921 129.033 119.950 0.271 0.000 2.564 160 F HA 0.425 4.952 4.527 0.000 0.000 0.361 160 F C -2.070 173.843 175.800 0.189 0.000 1.161 160 F CA -2.522 55.589 58.000 0.186 0.000 1.198 160 F CB 0.407 39.525 39.000 0.198 0.000 1.424 160 F HN 0.292 nan 8.300 nan 0.000 0.517 161 P HA -0.131 nan 4.420 nan 0.000 0.255 161 P C 0.475 177.871 177.300 0.160 0.000 1.151 161 P CA 0.640 63.795 63.100 0.091 0.000 0.767 161 P CB 0.641 32.338 31.700 -0.005 0.000 0.736 162 A N 4.884 127.826 122.820 0.203 0.000 2.070 162 A HA -0.204 4.116 4.320 0.000 0.000 0.220 162 A C 1.590 179.323 177.584 0.248 0.000 1.159 162 A CA 1.548 53.771 52.037 0.310 0.000 0.656 162 A CB -0.651 18.413 19.000 0.108 0.000 0.800 162 A HN 0.574 nan 8.150 nan 0.000 0.453 163 E N 0.194 120.490 120.200 0.160 0.000 2.482 163 E HA -0.015 4.335 4.350 0.000 0.000 0.196 163 E C 1.236 177.925 176.600 0.148 0.000 1.047 163 E CA 1.079 57.587 56.400 0.180 0.000 0.869 163 E CB -0.218 29.553 29.700 0.118 0.000 0.836 163 E HN 0.733 nan 8.360 nan 0.000 0.520 164 E N -0.232 120.001 120.200 0.055 0.000 2.452 164 E HA 0.111 4.461 4.350 0.000 0.000 0.197 164 E C 0.051 176.590 176.600 -0.101 0.000 1.022 164 E CA -0.003 56.367 56.400 -0.049 0.000 0.890 164 E CB 0.299 29.948 29.700 -0.084 0.000 0.918 164 E HN 0.168 nan 8.360 nan 0.000 0.496 165 M N 0.687 120.284 119.600 -0.004 0.000 2.342 165 M HA 0.399 4.879 4.480 0.000 0.000 0.332 165 M C -0.232 176.017 176.300 -0.085 0.000 1.166 165 M CA -0.328 54.964 55.300 -0.013 0.000 1.086 165 M CB 0.907 33.549 32.600 0.070 0.000 1.541 165 M HN -0.118 nan 8.290 nan 0.000 0.462 166 I N 1.333 121.846 120.570 -0.094 0.000 2.548 166 I HA 0.444 4.614 4.170 0.000 0.000 0.287 166 I C -1.089 175.005 176.117 -0.038 0.000 1.103 166 I CA -0.588 60.687 61.300 -0.041 0.000 1.049 166 I CB 2.225 40.179 38.000 -0.076 0.000 1.232 166 I HN 0.230 nan 8.210 nan 0.000 0.429 167 V N 6.957 126.869 119.914 -0.002 0.000 2.531 167 V HA 0.587 4.707 4.120 0.000 0.000 0.301 167 V C -0.586 175.516 176.094 0.014 0.000 1.034 167 V CA -0.628 61.654 62.300 -0.029 0.000 0.865 167 V CB 2.416 34.191 31.823 -0.080 0.000 0.995 167 V HN 0.420 nan 8.190 nan 0.000 0.424 168 V N 4.771 124.689 119.914 0.007 0.000 2.760 168 V HA 0.897 5.017 4.120 0.000 0.000 0.309 168 V C -0.318 175.784 176.094 0.014 0.000 1.077 168 V CA -0.298 62.012 62.300 0.018 0.000 0.910 168 V CB 1.720 33.556 31.823 0.021 0.000 1.008 168 V HN 0.972 nan 8.190 nan 0.000 0.424 240 G N 0.333 109.260 108.800 0.211 0.000 2.611 240 G HA2 -0.033 3.927 3.960 0.000 0.000 0.208 240 G HA3 -0.033 3.927 3.960 0.000 0.000 0.208 240 G C 0.286 175.288 174.900 0.170 0.000 1.201 240 G CA 0.741 45.941 45.100 0.166 0.000 0.739 240 G HN 0.446 nan 8.290 nan 0.000 0.528 241 R N 0.223 120.845 120.500 0.203 0.000 2.691 241 R HA 1.022 5.362 4.340 0.000 0.000 0.259 241 R C 0.934 177.372 176.300 0.230 0.000 1.048 241 R CA 0.608 56.817 56.100 0.182 0.000 1.086 241 R CB -0.247 30.155 30.300 0.171 0.000 1.166 241 R HN 2.019 nan 8.270 nan 0.000 0.526 242 V N 1.192 121.221 119.914 0.193 0.000 2.788 242 V HA 0.321 4.441 4.120 0.000 0.000 0.307 242 V C -1.218 175.052 176.094 0.294 0.000 1.069 242 V CA -0.649 61.766 62.300 0.192 0.000 1.173 242 V CB 0.327 32.213 31.823 0.105 0.000 0.925 242 V HN 0.860 nan 8.190 nan 0.000 0.492 243 P HA 0.284 nan 4.420 nan 0.000 0.253 243 P C -0.399 176.989 177.300 0.146 0.000 1.459 243 P CA 0.283 63.592 63.100 0.349 0.000 0.908 243 P CB -0.421 31.542 31.700 0.438 0.000 1.470 244 I N -3.449 117.136 120.570 0.026 0.000 2.785 244 I HA 0.566 4.736 4.170 0.000 0.000 0.302 244 I C -0.678 175.366 176.117 -0.122 0.000 1.069 244 I CA -1.872 59.396 61.300 -0.054 0.000 1.045 244 I CB 2.305 40.263 38.000 -0.070 0.000 1.236 244 I HN -0.373 nan 8.210 nan 0.000 0.429 245 I N 5.302 125.850 120.570 -0.036 0.000 2.354 245 I HA 0.407 4.577 4.170 0.000 0.000 0.286 245 I C -2.330 173.745 176.117 -0.070 0.000 1.007 245 I CA -1.923 59.299 61.300 -0.130 0.000 1.167 245 I CB 1.573 39.507 38.000 -0.111 0.000 1.320 245 I HN 0.382 nan 8.210 nan 0.000 0.458 246 P HA 0.201 nan 4.420 nan 0.000 0.281 246 P C -1.000 175.996 177.300 -0.507 0.000 1.252 246 P CA -0.108 62.940 63.100 -0.086 0.000 0.778 246 P CB 0.483 32.229 31.700 0.077 0.000 0.895 247 F N 2.526 122.301 119.950 -0.292 0.000 2.311 247 F HA 0.337 4.864 4.527 0.000 0.000 0.371 247 F C 1.177 176.827 175.800 -0.250 0.000 1.083 247 F CA -0.644 57.182 58.000 -0.290 0.000 1.113 247 F CB 1.305 40.061 39.000 -0.406 0.000 1.349 247 F HN -0.017 nan 8.300 nan 0.000 0.470 248 K N 1.757 122.121 120.400 -0.060 0.000 2.322 248 K HA 0.054 4.374 4.320 0.000 0.000 0.283 248 K C 0.854 177.440 176.600 -0.024 0.000 1.042 248 K CA -0.229 56.021 56.287 -0.062 0.000 0.958 248 K CB 0.920 33.389 32.500 -0.052 0.000 0.984 248 K HN 0.447 nan 8.250 nan 0.000 0.473 249 N N 2.340 121.024 118.700 -0.027 0.000 2.135 249 N HA -0.103 4.637 4.740 0.000 0.000 0.186 249 N C -0.005 175.517 175.510 0.020 0.000 1.027 249 N CA 1.471 54.522 53.050 0.001 0.000 0.849 249 N CB 0.324 38.817 38.487 0.010 0.000 1.002 249 N HN 0.559 nan 8.380 nan 0.000 0.425 250 N N -1.120 117.594 118.700 0.023 0.000 3.455 250 N HA 0.071 4.811 4.740 0.000 0.000 0.358 250 N C 0.436 175.955 175.510 0.015 0.000 1.580 250 N CA -0.389 52.682 53.050 0.034 0.000 0.692 250 N CB -0.027 38.514 38.487 0.089 0.000 1.978 250 N HN -0.091 nan 8.380 nan 0.000 0.651 251 E N 0.516 120.729 120.200 0.021 0.000 2.216 251 E HA 0.032 4.382 4.350 0.000 0.000 0.192 251 E C 0.441 177.052 176.600 0.018 0.000 0.973 251 E CA 1.085 57.492 56.400 0.013 0.000 0.851 251 E CB 0.100 29.805 29.700 0.009 0.000 0.804 251 E HN 0.462 nan 8.360 nan 0.000 0.477 252 E N -0.046 120.175 120.200 0.034 0.000 2.478 252 E HA 0.127 4.477 4.350 0.000 0.000 0.194 252 E C 0.226 176.831 176.600 0.009 0.000 1.045 252 E CA 0.246 56.663 56.400 0.027 0.000 0.868 252 E CB -0.158 29.571 29.700 0.047 0.000 0.885 252 E HN 0.187 nan 8.360 nan 0.000 0.505 253 M N -0.419 119.186 119.600 0.008 0.000 2.503 253 M HA -0.210 4.270 4.480 0.000 0.000 0.199 253 M C -0.298 175.981 176.300 -0.035 0.000 0.466 253 M CA 0.208 55.498 55.300 -0.015 0.000 0.510 253 M CB -2.030 30.558 32.600 -0.019 0.000 1.858 253 M HN 0.040 nan 8.290 nan 0.000 0.799 254 V N -2.758 117.131 119.914 -0.040 0.000 2.863 254 V HA 0.674 4.794 4.120 0.000 0.000 0.307 254 V C 0.946 176.972 176.094 -0.112 0.000 1.061 254 V CA -0.498 61.733 62.300 -0.116 0.000 1.024 254 V CB 1.773 33.465 31.823 -0.219 0.000 1.049 254 V HN 0.343 nan 8.190 nan 0.000 0.471 255 S N 0.436 116.035 115.700 -0.169 0.000 2.596 255 S HA 0.069 4.539 4.470 0.000 0.000 0.260 255 S C 0.843 175.346 174.600 -0.162 0.000 1.336 255 S CA 0.513 58.638 58.200 -0.125 0.000 0.993 255 S CB 0.508 63.618 63.200 -0.150 0.000 0.923 255 S HN 0.941 nan 8.310 nan 0.000 0.567 256 D N 0.897 121.310 120.400 0.023 0.000 2.144 256 D HA -0.068 4.572 4.640 0.000 0.000 0.200 256 D C 1.723 177.818 176.300 -0.342 0.000 0.978 256 D CA 0.806 54.880 54.000 0.122 0.000 0.833 256 D CB -0.167 40.853 40.800 0.366 0.000 0.961 256 D HN 0.406 nan 8.370 nan 0.000 0.470 257 L N 1.000 121.912 121.223 -0.518 0.000 2.197 257 L HA -0.229 4.111 4.340 0.000 0.000 0.215 257 L C 1.829 178.116 176.870 -0.971 0.000 1.095 257 L CA 1.548 55.764 54.840 -1.040 0.000 0.764 257 L CB -0.291 41.187 42.059 -0.969 0.000 0.897 257 L HN -0.156 nan 8.230 nan 0.000 0.436 258 K N -0.291 119.593 120.400 -0.861 0.000 2.152 258 K HA -0.178 4.142 4.320 0.000 0.000 0.206 258 K C 1.411 177.504 176.600 -0.845 0.000 1.048 258 K CA 1.969 57.718 56.287 -0.897 0.000 0.933 258 K CB -0.452 31.398 32.500 -1.085 0.000 0.721 258 K HN 0.489 nan 8.250 nan 0.000 0.447 259 F N -0.920 118.814 119.950 -0.359 0.000 2.727 259 F HA 0.159 4.686 4.527 0.000 0.000 0.302 259 F C 0.342 176.093 175.800 -0.081 0.000 1.097 259 F CA -0.428 57.464 58.000 -0.180 0.000 1.330 259 F CB 0.215 39.167 39.000 -0.080 0.000 1.084 259 F HN 0.081 nan 8.300 nan 0.000 0.578 260 Y N -2.592 117.719 120.300 0.019 0.000 2.890 260 Y HA 0.393 4.943 4.550 0.000 0.000 0.266 260 Y C 1.263 177.132 175.900 -0.052 0.000 1.090 260 Y CA -1.343 56.755 58.100 -0.003 0.000 1.258 260 Y CB -1.210 37.261 38.460 0.019 0.000 1.346 260 Y HN -0.150 nan 8.280 nan 0.000 0.578 261 K N 1.287 121.576 120.400 -0.185 0.000 2.097 261 K HA -0.171 4.149 4.320 0.000 0.000 0.206 261 K C 0.676 177.255 176.600 -0.035 0.000 1.049 261 K CA 1.990 58.151 56.287 -0.209 0.000 0.933 261 K CB -0.074 32.179 32.500 -0.411 0.000 0.717 261 K HN 0.312 nan 8.250 nan 0.000 0.442 262 D N 0.960 121.350 120.400 -0.016 0.000 2.149 262 D HA -0.157 4.483 4.640 0.000 0.000 0.198 262 D C 1.942 178.287 176.300 0.076 0.000 0.990 262 D CA 0.922 54.939 54.000 0.028 0.000 0.839 262 D CB -0.040 40.770 40.800 0.017 0.000 0.948 262 D HN 0.215 nan 8.370 nan 0.000 0.460 263 L N 0.153 121.434 121.223 0.098 0.000 2.023 263 L HA -0.081 4.259 4.340 0.000 0.000 0.205 263 L C 2.576 179.538 176.870 0.153 0.000 1.073 263 L CA 0.639 55.541 54.840 0.104 0.000 0.745 263 L CB -0.385 41.716 42.059 0.070 0.000 0.900 263 L HN 0.013 nan 8.230 nan 0.000 0.435 264 I N 0.180 120.865 120.570 0.192 0.000 2.194 264 I HA -0.354 3.816 4.170 0.000 0.000 0.246 264 I C 2.175 178.491 176.117 0.330 0.000 1.093 264 I CA 1.352 62.824 61.300 0.286 0.000 1.355 264 I CB -0.493 37.752 38.000 0.408 0.000 1.046 264 I HN 0.345 nan 8.210 nan 0.000 0.413 265 D N 0.794 121.357 120.400 0.271 0.000 2.097 265 D HA -0.153 4.487 4.640 0.000 0.000 0.195 265 D C 1.898 178.313 176.300 0.192 0.000 0.989 265 D CA 1.233 55.375 54.000 0.238 0.000 0.827 265 D CB -0.533 40.373 40.800 0.178 0.000 0.966 265 D HN 0.285 nan 8.370 nan 0.000 0.456 266 N N 0.202 118.996 118.700 0.155 0.000 2.036 266 N HA -0.203 4.537 4.740 0.000 0.000 0.195 266 N C 1.760 177.348 175.510 0.130 0.000 1.037 266 N CA 0.766 53.885 53.050 0.115 0.000 0.855 266 N CB -0.830 37.707 38.487 0.084 0.000 1.033 266 N HN 0.310 nan 8.380 nan 0.000 0.423 267 Y N 1.469 121.801 120.300 0.053 0.000 2.114 267 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 267 Y C 1.708 177.641 175.900 0.054 0.000 1.165 267 Y CA 1.811 59.925 58.100 0.024 0.000 1.148 267 Y CB -0.132 38.333 38.460 0.008 0.000 0.972 267 Y HN 0.075 nan 8.280 nan 0.000 0.504 268 D N -1.086 119.538 120.400 0.374 0.000 2.144 268 D HA -0.147 4.493 4.640 0.000 0.000 0.200 268 D C 2.342 178.768 176.300 0.209 0.000 0.978 268 D CA 1.538 55.756 54.000 0.363 0.000 0.833 268 D CB -0.336 40.653 40.800 0.316 0.000 0.961 268 D HN 0.258 nan 8.370 nan 0.000 0.470 269 S N 0.270 116.060 115.700 0.149 0.000 2.348 269 S HA -0.102 4.368 4.470 0.000 0.000 0.221 269 S C 2.185 176.826 174.600 0.069 0.000 1.033 269 S CA 0.601 58.859 58.200 0.096 0.000 1.010 269 S CB -0.238 63.008 63.200 0.077 0.000 0.891 269 S HN 0.257 nan 8.310 nan 0.000 0.442 270 I N 1.632 122.224 120.570 0.036 0.000 2.163 270 I HA -0.203 3.967 4.170 0.000 0.000 0.243 270 I C 2.435 178.564 176.117 0.020 0.000 1.085 270 I CA 1.344 62.642 61.300 -0.003 0.000 1.347 270 I CB -0.869 37.083 38.000 -0.080 0.000 1.044 270 I HN 0.322 nan 8.210 nan 0.000 0.408 271 T N -0.506 114.075 114.554 0.044 0.000 2.867 271 T HA -0.097 4.253 4.350 0.000 0.000 0.268 271 T C 1.998 176.766 174.700 0.114 0.000 1.057 271 T CA 1.457 63.618 62.100 0.101 0.000 1.136 271 T CB -0.116 68.905 68.868 0.255 0.000 0.874 271 T HN 0.254 nan 8.240 nan 0.000 0.466 272 S N 1.166 116.932 115.700 0.109 0.000 2.446 272 S HA 0.036 4.506 4.470 0.000 0.000 0.225 272 S C 2.438 177.084 174.600 0.077 0.000 1.016 272 S CA 0.350 58.602 58.200 0.086 0.000 0.943 272 S CB -0.165 63.082 63.200 0.078 0.000 0.786 272 S HN 0.408 nan 8.310 nan 0.000 0.508 273 S N 1.670 117.412 115.700 0.070 0.000 2.356 273 S HA -0.096 4.374 4.470 0.000 0.000 0.223 273 S C 2.116 176.760 174.600 0.073 0.000 1.032 273 S CA 1.508 59.744 58.200 0.060 0.000 1.005 273 S CB -0.660 62.566 63.200 0.043 0.000 0.867 273 S HN 0.547 nan 8.310 nan 0.000 0.449 274 T N 2.437 117.044 114.554 0.088 0.000 2.788 274 T HA -0.012 4.338 4.350 0.000 0.000 0.268 274 T C 1.798 176.648 174.700 0.250 0.000 1.044 274 T CA 1.000 63.182 62.100 0.137 0.000 1.139 274 T CB -0.225 68.732 68.868 0.148 0.000 0.867 274 T HN 0.199 nan 8.240 nan 0.000 0.454 275 M N 1.221 120.936 119.600 0.192 0.000 2.175 275 M HA -0.052 4.428 4.480 0.000 0.000 0.264 275 M C 1.692 178.097 176.300 0.175 0.000 1.063 275 M CA 1.252 56.661 55.300 0.182 0.000 1.119 275 M CB -0.947 31.702 32.600 0.081 0.000 1.377 275 M HN 0.153 nan 8.290 nan 0.000 0.415 276 D N -0.065 120.409 120.400 0.123 0.000 2.117 276 D HA -0.077 4.563 4.640 0.000 0.000 0.198 276 D C 2.095 178.459 176.300 0.106 0.000 0.982 276 D CA 1.162 55.219 54.000 0.096 0.000 0.828 276 D CB -0.176 40.664 40.800 0.067 0.000 0.967 276 D HN 0.198 nan 8.370 nan 0.000 0.464 277 S N 0.213 115.970 115.700 0.095 0.000 2.359 277 S HA -0.162 4.308 4.470 0.000 0.000 0.223 277 S C 1.876 176.500 174.600 0.041 0.000 1.039 277 S CA 0.798 59.020 58.200 0.036 0.000 1.042 277 S CB -0.533 62.643 63.200 -0.040 0.000 0.915 277 S HN 0.217 nan 8.310 nan 0.000 0.439 278 F N 1.416 121.380 119.950 0.024 0.000 2.161 278 F HA -0.134 4.393 4.527 0.000 0.000 0.300 278 F C 2.898 178.752 175.800 0.090 0.000 1.089 278 F CA 1.271 59.288 58.000 0.029 0.000 1.282 278 F CB -0.467 38.530 39.000 -0.005 0.000 1.010 278 F HN 0.161 nan 8.300 nan 0.000 0.485 279 S N -0.436 115.415 115.700 0.252 0.000 2.371 279 S HA -0.155 4.315 4.470 0.000 0.000 0.224 279 S C 1.686 176.360 174.600 0.124 0.000 1.029 279 S CA 1.463 59.759 58.200 0.160 0.000 0.978 279 S CB -0.285 62.979 63.200 0.107 0.000 0.833 279 S HN 0.295 nan 8.310 nan 0.000 0.466 280 D N 0.366 120.832 120.400 0.110 0.000 2.224 280 D HA -0.023 4.617 4.640 0.000 0.000 0.205 280 D C 1.467 177.811 176.300 0.073 0.000 0.965 280 D CA 0.437 54.477 54.000 0.067 0.000 0.852 280 D CB -0.484 40.345 40.800 0.047 0.000 0.947 280 D HN 0.444 nan 8.370 nan 0.000 0.494 281 F N 2.004 121.932 119.950 -0.037 0.000 2.236 281 F HA -0.235 4.292 4.527 0.000 0.000 0.302 281 F C 2.125 177.900 175.800 -0.042 0.000 1.073 281 F CA 1.301 59.263 58.000 -0.062 0.000 1.336 281 F CB 0.121 39.062 39.000 -0.099 0.000 1.040 281 F HN -0.160 nan 8.300 nan 0.000 0.507 282 Q N -0.167 119.650 119.800 0.028 0.000 2.079 282 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 282 Q C 0.783 176.711 176.000 -0.120 0.000 0.974 282 Q CA 0.903 56.680 55.803 -0.043 0.000 0.840 282 Q CB -0.553 28.212 28.738 0.045 0.000 0.898 282 Q HN 0.416 nan 8.270 nan 0.000 0.430 283 Q N 1.228 120.973 119.800 -0.093 0.000 2.452 283 Q HA 0.201 4.541 4.340 0.000 0.000 0.230 283 Q C -0.435 175.466 176.000 -0.165 0.000 1.180 283 Q CA -0.126 55.619 55.803 -0.096 0.000 0.914 283 Q CB -0.095 28.612 28.738 -0.051 0.000 1.408 283 Q HN 0.304 nan 8.270 nan 0.000 0.520 284 I N 1.898 122.331 120.570 -0.229 0.000 2.618 284 I HA -0.014 4.156 4.170 0.000 0.000 0.284 284 I C 0.252 176.132 176.117 -0.395 0.000 1.146 284 I CA -0.013 61.060 61.300 -0.379 0.000 1.425 284 I CB 0.597 38.295 38.000 -0.504 0.000 1.383 284 I HN 0.066 nan 8.210 nan 0.000 0.562 285 V N 7.687 127.377 119.914 -0.374 0.000 2.370 285 V HA 0.279 4.399 4.120 0.000 0.000 0.283 285 V C -0.552 175.362 176.094 -0.301 0.000 1.023 285 V CA -0.528 61.627 62.300 -0.241 0.000 0.857 285 V CB 0.939 32.688 31.823 -0.124 0.000 0.985 285 V HN 0.370 nan 8.190 nan 0.000 0.443 286 Y N 3.294 123.583 120.300 -0.019 0.000 2.323 286 Y HA 0.531 5.082 4.550 0.000 0.000 0.331 286 Y C 0.240 176.104 175.900 -0.060 0.000 1.092 286 Y CA -0.721 57.370 58.100 -0.015 0.000 1.150 286 Y CB 1.670 40.162 38.460 0.054 0.000 1.200 286 Y HN 0.325 nan 8.280 nan 0.000 0.472 287 V N 5.639 125.609 119.914 0.093 0.000 2.350 287 V HA 0.263 4.383 4.120 0.000 0.000 0.276 287 V C -0.265 175.837 176.094 0.014 0.000 1.028 287 V CA -0.762 61.551 62.300 0.021 0.000 0.860 287 V CB 0.988 32.815 31.823 0.007 0.000 0.990 287 V HN 0.595 nan 8.190 nan 0.000 0.453 288 L N 5.716 126.905 121.223 -0.057 0.000 2.272 288 L HA 0.501 4.841 4.340 0.000 0.000 0.284 288 L C 0.568 177.429 176.870 -0.015 0.000 1.045 288 L CA -0.309 54.484 54.840 -0.078 0.000 0.842 288 L CB 0.844 42.726 42.059 -0.295 0.000 1.224 288 L HN 0.723 nan 8.230 nan 0.000 0.430 289 K N 1.488 121.905 120.400 0.029 0.000 2.248 289 K HA 0.514 4.834 4.320 0.000 0.000 0.281 289 K C 0.727 177.366 176.600 0.065 0.000 1.054 289 K CA 0.268 56.578 56.287 0.038 0.000 0.903 289 K CB 0.458 32.977 32.500 0.032 0.000 1.077 289 K HN 0.781 nan 8.250 nan 0.000 0.474 290 N N 1.016 119.754 118.700 0.063 0.000 2.642 290 N HA -0.171 4.569 4.740 0.000 0.000 0.269 290 N C -0.172 175.402 175.510 0.107 0.000 1.073 290 N CA 1.122 54.211 53.050 0.065 0.000 0.748 290 N CB -2.240 36.270 38.487 0.038 0.000 0.894 290 N HN 1.320 nan 8.380 nan 0.000 0.548 291 Y N 0.262 120.552 120.300 -0.018 0.000 2.442 291 Y HA 0.375 4.925 4.550 0.000 0.000 0.330 291 Y C 1.290 177.188 175.900 -0.003 0.000 1.129 291 Y CA 0.323 58.413 58.100 -0.015 0.000 1.365 291 Y CB 0.905 39.335 38.460 -0.049 0.000 1.233 291 Y HN 0.564 nan 8.280 nan 0.000 0.529 292 D N 3.134 123.293 120.400 -0.401 0.000 2.097 292 D HA 0.005 4.645 4.640 0.000 0.000 0.197 292 D C 0.805 176.763 176.300 -0.570 0.000 0.984 292 D CA 1.296 55.065 54.000 -0.384 0.000 0.826 292 D CB -0.213 40.461 40.800 -0.210 0.000 0.973 292 D HN 0.768 nan 8.370 nan 0.000 0.460 293 G N -1.377 106.764 108.800 -1.099 0.000 2.442 293 G HA2 0.385 4.345 3.960 0.000 0.000 0.249 293 G HA3 0.385 4.345 3.960 0.000 0.000 0.249 293 G C 0.695 175.349 174.900 -0.409 0.000 1.263 293 G CA 0.344 45.046 45.100 -0.664 0.000 0.846 293 G HN 0.346 nan 8.290 nan 0.000 0.555 294 E N 0.655 120.764 120.200 -0.153 0.000 2.122 294 E HA 0.055 4.405 4.350 0.000 0.000 0.190 294 E C 1.514 178.136 176.600 0.037 0.000 0.977 294 E CA 0.825 57.198 56.400 -0.045 0.000 0.820 294 E CB -1.131 28.549 29.700 -0.033 0.000 0.770 294 E HN 1.055 nan 8.360 nan 0.000 0.462 295 N N 2.002 120.733 118.700 0.052 0.000 2.497 295 N HA 0.321 5.061 4.740 0.000 0.000 0.271 295 N C -1.516 174.101 175.510 0.178 0.000 1.142 295 N CA -0.657 52.449 53.050 0.094 0.000 0.965 295 N CB 0.379 38.910 38.487 0.073 0.000 1.077 295 N HN 0.156 nan 8.380 nan 0.000 0.462 296 P HA 0.078 nan 4.420 nan 0.000 0.230 296 P C 1.759 179.158 177.300 0.165 0.000 1.168 296 P CA 1.220 64.409 63.100 0.147 0.000 0.793 296 P CB 0.201 31.949 31.700 0.080 0.000 0.851 297 K N 0.629 121.108 120.400 0.132 0.000 2.025 297 K HA -0.139 4.181 4.320 0.000 0.000 0.207 297 K C 2.302 178.990 176.600 0.146 0.000 1.049 297 K CA 2.209 58.568 56.287 0.119 0.000 0.933 297 K CB -2.013 30.536 32.500 0.081 0.000 0.714 297 K HN 0.279 nan 8.250 nan 0.000 0.438 298 E N 0.325 120.620 120.200 0.157 0.000 2.108 298 E HA -0.235 4.115 4.350 0.000 0.000 0.203 298 E C 1.873 178.595 176.600 0.204 0.000 1.022 298 E CA 1.843 58.341 56.400 0.163 0.000 0.823 298 E CB -0.999 28.798 29.700 0.161 0.000 0.744 298 E HN 0.722 nan 8.360 nan 0.000 0.456 299 F N 2.084 122.111 119.950 0.129 0.000 2.010 299 F HA -0.198 4.329 4.527 0.000 0.000 0.296 299 F C 2.772 178.572 175.800 -0.000 0.000 1.146 299 F CA 3.273 61.305 58.000 0.054 0.000 1.181 299 F CB -0.705 38.241 39.000 -0.090 0.000 0.965 299 F HN 0.246 nan 8.300 nan 0.000 0.480 300 T N 0.385 114.948 114.554 0.014 0.000 2.759 300 T HA -0.174 4.176 4.350 0.000 0.000 0.269 300 T C 2.107 176.740 174.700 -0.113 0.000 1.042 300 T CA 1.315 63.345 62.100 -0.116 0.000 1.140 300 T CB -1.117 67.806 68.868 0.091 0.000 0.864 300 T HN 0.403 nan 8.240 nan 0.000 0.455 301 A N 1.753 124.587 122.820 0.023 0.000 1.897 301 A HA -0.006 4.314 4.320 0.000 0.000 0.215 301 A C 2.234 179.905 177.584 0.146 0.000 1.181 301 A CA 1.439 53.569 52.037 0.155 0.000 0.620 301 A CB -0.904 18.190 19.000 0.156 0.000 0.821 301 A HN 0.577 nan 8.150 nan 0.000 0.443 302 N N -0.834 117.893 118.700 0.045 0.000 2.244 302 N HA -0.112 4.628 4.740 0.000 0.000 0.183 302 N C 1.665 177.160 175.510 -0.026 0.000 1.016 302 N CA 1.106 54.198 53.050 0.070 0.000 0.866 302 N CB -0.079 38.427 38.487 0.031 0.000 0.980 302 N HN 0.428 nan 8.380 nan 0.000 0.430 303 L N 0.567 121.635 121.223 -0.258 0.000 2.162 303 L HA 0.096 4.436 4.340 0.000 0.000 0.205 303 L C 2.108 178.826 176.870 -0.253 0.000 1.086 303 L CA 1.263 55.899 54.840 -0.341 0.000 0.778 303 L CB -0.231 41.404 42.059 -0.707 0.000 0.928 303 L HN -0.051 nan 8.230 nan 0.000 0.446 304 R N -2.088 118.256 120.500 -0.259 0.000 2.093 304 R HA -0.070 4.270 4.340 0.000 0.000 0.224 304 R C 1.668 177.673 176.300 -0.492 0.000 1.101 304 R CA 1.653 57.534 56.100 -0.365 0.000 0.979 304 R CB -0.128 29.923 30.300 -0.415 0.000 0.877 304 R HN 0.472 nan 8.270 nan 0.000 0.441 305 Y N -1.722 118.484 120.300 -0.157 0.000 2.535 305 Y HA 0.214 4.764 4.550 0.000 0.000 0.266 305 Y C 0.473 176.067 175.900 -0.509 0.000 1.088 305 Y CA -0.061 57.861 58.100 -0.296 0.000 1.285 305 Y CB 0.611 38.886 38.460 -0.308 0.000 1.166 305 Y HN -0.010 nan 8.280 nan 0.000 0.525 306 H N -1.830 117.274 119.070 0.057 0.000 2.731 306 H HA 0.412 4.968 4.556 0.000 0.000 0.368 306 H C 0.820 176.127 175.328 -0.036 0.000 1.168 306 H CA 0.229 56.286 56.048 0.014 0.000 1.181 306 H CB 1.740 31.512 29.762 0.017 0.000 1.743 306 H HN 0.104 nan 8.280 nan 0.000 0.547 307 S N 1.445 117.199 115.700 0.090 0.000 2.547 307 S HA 0.083 4.553 4.470 0.000 0.000 0.235 307 S C 0.994 175.595 174.600 0.002 0.000 0.980 307 S CA 0.438 58.650 58.200 0.020 0.000 0.941 307 S CB -0.110 63.104 63.200 0.024 0.000 0.763 307 S HN 0.231 nan 8.310 nan 0.000 0.532 308 V N 1.598 121.525 119.914 0.022 0.000 2.644 308 V HA 0.535 4.655 4.120 0.000 0.000 0.295 308 V C -0.170 175.908 176.094 -0.027 0.000 1.053 308 V CA -0.613 61.690 62.300 0.005 0.000 0.987 308 V CB 1.487 33.319 31.823 0.015 0.000 1.006 308 V HN 0.402 nan 8.190 nan 0.000 0.472 309 I N 3.147 123.719 120.570 0.004 0.000 2.436 309 I HA 0.543 4.713 4.170 0.000 0.000 0.289 309 I C 0.238 176.422 176.117 0.112 0.000 1.010 309 I CA -0.583 60.755 61.300 0.064 0.000 1.098 309 I CB 1.760 39.800 38.000 0.067 0.000 1.266 309 I HN 0.719 nan 8.210 nan 0.000 0.434 310 K N 5.619 126.116 120.400 0.161 0.000 2.211 310 K HA 0.766 5.086 4.320 0.000 0.000 0.275 310 K C -1.012 175.668 176.600 0.134 0.000 1.024 310 K CA -0.407 55.942 56.287 0.103 0.000 0.887 310 K CB 1.613 34.138 32.500 0.041 0.000 1.084 310 K HN 0.408 nan 8.250 nan 0.000 0.463 311 V N 2.263 122.230 119.914 0.088 0.000 2.638 311 V HA 0.622 4.742 4.120 0.000 0.000 0.306 311 V C 0.274 176.386 176.094 0.030 0.000 1.052 311 V CA -0.250 62.103 62.300 0.088 0.000 0.885 311 V CB 1.784 33.674 31.823 0.111 0.000 0.999 311 V HN 1.164 nan 8.190 nan 0.000 0.424 312 S N 3.342 119.046 115.700 0.006 0.000 2.795 312 S HA 0.984 5.454 4.470 0.000 0.000 0.308 312 S C 0.593 175.196 174.600 0.006 0.000 1.098 312 S CA 0.209 58.406 58.200 -0.005 0.000 0.934 312 S CB 1.483 64.665 63.200 -0.031 0.000 1.300 312 S HN 2.247 nan 8.310 nan 0.000 0.566 313 G N 0.869 109.669 108.800 -0.001 0.000 2.574 313 G HA2 -0.222 3.738 3.960 0.000 0.000 0.286 313 G HA3 -0.222 3.738 3.960 0.000 0.000 0.286 313 G C -0.267 174.639 174.900 0.010 0.000 1.212 313 G CA 0.526 45.628 45.100 0.004 0.000 0.979 313 G HN 0.798 nan 8.290 nan 0.000 0.557 314 D N 1.591 121.999 120.400 0.013 0.000 2.440 314 D HA 0.339 4.979 4.640 0.000 0.000 0.216 314 D C 1.522 177.835 176.300 0.022 0.000 1.150 314 D CA 0.827 54.836 54.000 0.015 0.000 0.832 314 D CB 0.238 41.045 40.800 0.012 0.000 0.992 314 D HN 0.631 nan 8.370 nan 0.000 0.502 315 G N 0.231 109.048 108.800 0.028 0.000 2.529 315 G HA2 0.487 4.447 3.960 0.000 0.000 0.234 315 G HA3 0.487 4.447 3.960 0.000 0.000 0.234 315 G C 0.499 175.425 174.900 0.044 0.000 1.527 315 G CA 0.421 45.544 45.100 0.037 0.000 1.062 315 G HN 0.336 nan 8.290 nan 0.000 0.558 316 G N -3.454 105.381 108.800 0.058 0.000 2.333 316 G HA2 0.456 4.416 3.960 0.000 0.000 0.288 316 G HA3 0.456 4.416 3.960 0.000 0.000 0.288 316 G C -2.020 172.924 174.900 0.074 0.000 1.286 316 G CA 0.036 45.175 45.100 0.064 0.000 0.865 316 G HN 1.197 nan 8.290 nan 0.000 0.506 317 V N 1.713 121.675 119.914 0.081 0.000 2.447 317 V HA 0.452 4.572 4.120 0.000 0.000 0.292 317 V C -1.096 175.056 176.094 0.097 0.000 1.021 317 V CA -0.910 61.453 62.300 0.104 0.000 0.850 317 V CB 1.450 33.359 31.823 0.143 0.000 1.005 317 V HN 0.653 nan 8.190 nan 0.000 0.426 318 D N 2.843 123.289 120.400 0.077 0.000 2.193 318 D HA 0.542 5.182 4.640 0.000 0.000 0.249 318 D C 0.189 176.517 176.300 0.047 0.000 1.034 318 D CA -0.016 54.014 54.000 0.049 0.000 0.902 318 D CB 2.444 43.258 40.800 0.023 0.000 1.182 318 D HN 0.643 nan 8.370 nan 0.000 0.436 319 T N -1.139 113.408 114.554 -0.012 0.000 2.829 319 T HA 0.619 4.969 4.350 0.000 0.000 0.280 319 T C -0.126 174.498 174.700 -0.126 0.000 0.999 319 T CA -0.906 61.122 62.100 -0.121 0.000 0.983 319 T CB 0.930 69.683 68.868 -0.191 0.000 0.968 319 T HN 0.167 nan 8.240 nan 0.000 0.446 320 L N 2.798 123.923 121.223 -0.163 0.000 2.287 320 L HA 0.607 4.947 4.340 0.000 0.000 0.287 320 L C 0.419 177.189 176.870 -0.167 0.000 1.022 320 L CA -0.821 53.944 54.840 -0.124 0.000 0.814 320 L CB 1.569 43.575 42.059 -0.089 0.000 1.217 320 L HN 0.593 nan 8.230 nan 0.000 0.420 321 R N 1.954 122.371 120.500 -0.138 0.000 2.670 321 R HA 0.681 5.021 4.340 0.000 0.000 0.289 321 R C -0.361 175.912 176.300 -0.045 0.000 0.965 321 R CA -0.621 55.375 56.100 -0.173 0.000 0.899 321 R CB 2.129 32.268 30.300 -0.268 0.000 1.173 321 R HN 0.735 nan 8.270 nan 0.000 0.456 322 A N 2.474 125.290 122.820 -0.006 0.000 2.565 322 A HA -0.018 4.302 4.320 0.000 0.000 0.237 322 A C -0.067 177.608 177.584 0.150 0.000 1.053 322 A CA 0.329 52.410 52.037 0.074 0.000 0.755 322 A CB 0.162 19.215 19.000 0.087 0.000 0.980 322 A HN 0.787 nan 8.150 nan 0.000 0.506 323 E N 1.440 121.671 120.200 0.051 0.000 2.283 323 E HA 0.454 4.804 4.350 0.000 0.000 0.278 323 E C -1.021 175.534 176.600 -0.074 0.000 1.027 323 E CA -0.335 56.065 56.400 -0.000 0.000 0.843 323 E CB 0.524 30.214 29.700 -0.016 0.000 1.062 323 E HN 0.561 nan 8.360 nan 0.000 0.401 324 I N 6.614 127.066 120.570 -0.196 0.000 2.330 324 I HA 0.219 4.389 4.170 0.000 0.000 0.289 324 I C -1.682 174.305 176.117 -0.217 0.000 1.001 324 I CA -1.918 59.198 61.300 -0.307 0.000 1.193 324 I CB 1.570 39.154 38.000 -0.692 0.000 1.345 324 I HN 0.435 nan 8.210 nan 0.000 0.461 325 P HA 0.081 nan 4.420 nan 0.000 0.243 325 P C 1.200 178.465 177.300 -0.057 0.000 1.668 325 P CA -0.003 63.052 63.100 -0.076 0.000 0.898 325 P CB 0.253 31.927 31.700 -0.043 0.000 1.637 326 V N 0.451 120.320 119.914 -0.076 0.000 2.278 326 V HA -0.262 3.858 4.120 0.000 0.000 0.251 326 V C 2.241 178.330 176.094 -0.008 0.000 1.062 326 V CA 2.238 64.532 62.300 -0.009 0.000 1.038 326 V CB -0.767 31.061 31.823 0.008 0.000 0.646 326 V HN 0.236 nan 8.190 nan 0.000 0.447 327 D N -0.156 120.228 120.400 -0.027 0.000 2.117 327 D HA -0.093 4.547 4.640 0.000 0.000 0.198 327 D C 2.423 178.712 176.300 -0.018 0.000 0.982 327 D CA 1.753 55.742 54.000 -0.019 0.000 0.828 327 D CB -0.092 40.693 40.800 -0.025 0.000 0.967 327 D HN 0.519 nan 8.370 nan 0.000 0.464 328 S N 1.161 116.847 115.700 -0.023 0.000 2.357 328 S HA -0.075 4.395 4.470 0.000 0.000 0.221 328 S C 2.247 176.832 174.600 -0.025 0.000 1.031 328 S CA 1.019 59.206 58.200 -0.022 0.000 0.982 328 S CB -0.401 62.786 63.200 -0.022 0.000 0.853 328 S HN 0.325 nan 8.310 nan 0.000 0.458 329 A N 2.307 125.111 122.820 -0.026 0.000 1.884 329 A HA -0.073 4.247 4.320 0.000 0.000 0.219 329 A C 2.444 179.999 177.584 -0.048 0.000 1.197 329 A CA 2.168 54.184 52.037 -0.036 0.000 0.637 329 A CB -1.418 17.572 19.000 -0.018 0.000 0.827 329 A HN 0.622 nan 8.150 nan 0.000 0.450 330 A N -0.810 121.995 122.820 -0.025 0.000 1.972 330 A HA -0.133 4.187 4.320 0.000 0.000 0.219 330 A C 2.107 179.679 177.584 -0.021 0.000 1.169 330 A CA 2.057 54.083 52.037 -0.018 0.000 0.635 330 A CB -0.379 18.624 19.000 0.004 0.000 0.810 330 A HN 0.614 nan 8.150 nan 0.000 0.446 331 K N -0.503 119.885 120.400 -0.020 0.000 2.076 331 K HA -0.125 4.195 4.320 0.000 0.000 0.204 331 K C 1.985 178.571 176.600 -0.023 0.000 1.051 331 K CA 1.418 57.695 56.287 -0.016 0.000 0.949 331 K CB -0.083 32.408 32.500 -0.014 0.000 0.726 331 K HN 0.356 nan 8.250 nan 0.000 0.443 332 E N 1.004 121.183 120.200 -0.036 0.000 2.028 332 E HA -0.124 4.226 4.350 0.000 0.000 0.191 332 E C 1.874 178.437 176.600 -0.061 0.000 0.988 332 E CA 1.306 57.681 56.400 -0.042 0.000 0.799 332 E CB -0.271 29.401 29.700 -0.047 0.000 0.755 332 E HN 0.285 nan 8.360 nan 0.000 0.447 333 L N 0.629 121.784 121.223 -0.114 0.000 2.089 333 L HA -0.276 4.064 4.340 0.000 0.000 0.213 333 L C 2.615 179.469 176.870 -0.028 0.000 1.079 333 L CA 1.924 56.649 54.840 -0.192 0.000 0.758 333 L CB -0.486 41.392 42.059 -0.301 0.000 0.891 333 L HN 0.339 nan 8.230 nan 0.000 0.433 334 E N 0.103 120.304 120.200 0.001 0.000 2.085 334 E HA -0.288 4.062 4.350 0.000 0.000 0.194 334 E C 2.360 178.983 176.600 0.037 0.000 0.994 334 E CA 1.419 57.843 56.400 0.040 0.000 0.801 334 E CB 0.016 29.728 29.700 0.021 0.000 0.743 334 E HN 0.301 nan 8.360 nan 0.000 0.453 335 R N 0.235 120.743 120.500 0.014 0.000 2.062 335 R HA -0.082 4.258 4.340 0.000 0.000 0.229 335 R C 2.437 178.746 176.300 0.015 0.000 1.128 335 R CA 1.316 57.421 56.100 0.008 0.000 0.960 335 R CB -0.314 29.985 30.300 -0.002 0.000 0.855 335 R HN 0.214 nan 8.270 nan 0.000 0.432 336 I N 1.255 121.839 120.570 0.024 0.000 2.194 336 I HA -0.361 3.809 4.170 0.000 0.000 0.246 336 I C 2.810 178.941 176.117 0.022 0.000 1.093 336 I CA 1.582 62.906 61.300 0.039 0.000 1.355 336 I CB -0.345 37.705 38.000 0.083 0.000 1.046 336 I HN 0.406 nan 8.210 nan 0.000 0.413 337 Q N 0.241 120.092 119.800 0.084 0.000 2.170 337 Q HA -0.281 4.059 4.340 0.000 0.000 0.203 337 Q C 1.919 177.938 176.000 0.032 0.000 0.976 337 Q CA 1.947 57.744 55.803 -0.010 0.000 0.858 337 Q CB -0.163 28.684 28.738 0.182 0.000 0.907 337 Q HN 0.595 nan 8.270 nan 0.000 0.433 338 D N -0.056 120.368 120.400 0.040 0.000 2.123 338 D HA -0.170 4.470 4.640 0.000 0.000 0.200 338 D C 1.221 177.525 176.300 0.007 0.000 0.976 338 D CA 1.000 55.017 54.000 0.028 0.000 0.831 338 D CB 0.156 40.950 40.800 -0.008 0.000 0.974 338 D HN 0.299 nan 8.370 nan 0.000 0.469 339 E N 0.069 120.256 120.200 -0.023 0.000 2.051 339 E HA -0.166 4.184 4.350 0.000 0.000 0.192 339 E C 2.185 178.728 176.600 -0.094 0.000 0.991 339 E CA 0.368 56.742 56.400 -0.043 0.000 0.799 339 E CB -0.113 29.570 29.700 -0.028 0.000 0.748 339 E HN 0.134 nan 8.360 nan 0.000 0.449 340 L N 0.427 121.558 121.223 -0.154 0.000 2.011 340 L HA -0.285 4.055 4.340 0.000 0.000 0.225 340 L C 2.065 178.667 176.870 -0.447 0.000 1.084 340 L CA 1.928 56.576 54.840 -0.320 0.000 0.791 340 L CB -0.951 40.781 42.059 -0.545 0.000 0.898 340 L HN 0.247 nan 8.230 nan 0.000 0.440 341 Y N -0.678 119.403 120.300 -0.365 0.000 2.256 341 Y HA -0.257 4.293 4.550 0.000 0.000 0.288 341 Y C 2.501 178.172 175.900 -0.381 0.000 1.155 341 Y CA 1.668 59.521 58.100 -0.411 0.000 1.203 341 Y CB -0.200 38.124 38.460 -0.227 0.000 0.980 341 Y HN 0.260 nan 8.280 nan 0.000 0.530 342 K N -0.711 119.618 120.400 -0.117 0.000 2.005 342 K HA -0.074 4.246 4.320 0.000 0.000 0.206 342 K C 2.213 178.724 176.600 -0.149 0.000 1.044 342 K CA 1.292 57.509 56.287 -0.118 0.000 0.942 342 K CB -0.271 32.184 32.500 -0.075 0.000 0.727 342 K HN -0.004 nan 8.250 nan 0.000 0.439 343 S N 0.802 116.426 115.700 -0.126 0.000 2.440 343 S HA -0.135 4.335 4.470 0.000 0.000 0.238 343 S C 1.581 176.160 174.600 -0.035 0.000 1.010 343 S CA 1.224 59.396 58.200 -0.047 0.000 0.972 343 S CB -0.064 63.153 63.200 0.028 0.000 0.774 343 S HN 0.397 nan 8.310 nan 0.000 0.501 344 A N 0.078 122.712 122.820 -0.310 0.000 2.423 344 A HA 0.343 4.663 4.320 0.000 0.000 0.246 344 A C 0.541 177.880 177.584 -0.408 0.000 1.278 344 A CA -0.311 51.440 52.037 -0.476 0.000 0.903 344 A CB -0.169 17.902 19.000 -1.549 0.000 0.997 344 A HN 0.339 nan 8.150 nan 0.000 0.510 345 Q N -0.818 118.814 119.800 -0.279 0.000 2.417 345 Q HA -0.228 4.112 4.340 0.000 0.000 0.350 345 Q C 0.340 176.187 176.000 -0.254 0.000 1.364 345 Q CA 0.415 56.089 55.803 -0.215 0.000 1.024 345 Q CB -1.466 27.184 28.738 -0.147 0.000 1.235 345 Q HN 0.872 nan 8.270 nan 0.000 0.388 346 A N -0.573 122.055 122.820 -0.320 0.000 2.352 346 A HA 0.856 5.176 4.320 0.000 0.000 0.299 346 A C -0.474 177.037 177.584 -0.123 0.000 1.160 346 A CA -0.536 51.347 52.037 -0.256 0.000 0.933 346 A CB 1.541 20.265 19.000 -0.460 0.000 1.387 346 A HN 0.165 nan 8.150 nan 0.000 0.487 347 V N 1.148 121.017 119.914 -0.076 0.000 2.495 347 V HA 0.379 4.499 4.120 0.000 0.000 0.298 347 V C -1.167 174.936 176.094 0.016 0.000 1.031 347 V CA -0.402 61.784 62.300 -0.190 0.000 0.871 347 V CB 1.710 33.204 31.823 -0.548 0.000 0.988 347 V HN 0.876 nan 8.190 nan 0.000 0.432 348 D N 3.907 124.194 120.400 -0.188 0.000 2.460 348 D HA 0.224 4.864 4.640 0.000 0.000 0.232 348 D C 0.384 176.554 176.300 -0.216 0.000 1.079 348 D CA -0.405 53.398 54.000 -0.328 0.000 0.864 348 D CB 0.650 40.817 40.800 -1.054 0.000 1.048 348 D HN 0.706 nan 8.370 nan 0.000 0.523 349 N N 1.960 120.604 118.700 -0.094 0.000 2.455 349 N HA 0.042 4.782 4.740 0.000 0.000 0.258 349 N C -0.067 175.423 175.510 -0.035 0.000 1.158 349 N CA -0.561 52.450 53.050 -0.065 0.000 0.893 349 N CB 0.411 38.884 38.487 -0.023 0.000 1.173 349 N HN 0.017 nan 8.380 nan 0.000 0.503 350 S N 2.416 118.082 115.700 -0.056 0.000 2.569 350 S HA 0.105 4.575 4.470 0.000 0.000 0.274 350 S C -1.764 172.814 174.600 -0.036 0.000 1.353 350 S CA -0.545 57.634 58.200 -0.035 0.000 1.023 350 S CB 0.212 63.382 63.200 -0.050 0.000 0.876 350 S HN 0.375 nan 8.310 nan 0.000 0.540 351 P HA 0.295 nan 4.420 nan 0.000 0.279 351 P C -0.721 176.565 177.300 -0.022 0.000 1.239 351 P CA -0.409 62.683 63.100 -0.015 0.000 0.789 351 P CB 0.440 32.138 31.700 -0.004 0.000 0.933 352 E N 1.283 121.471 120.200 -0.020 0.000 2.052 352 E HA 0.111 4.461 4.350 0.000 0.000 0.283 352 E C 0.597 177.187 176.600 -0.016 0.000 1.071 352 E CA 0.024 56.409 56.400 -0.024 0.000 0.851 352 E CB -0.151 29.534 29.700 -0.025 0.000 1.066 352 E HN 0.325 nan 8.360 nan 0.000 0.396 353 T N 4.082 118.625 114.554 -0.018 0.000 2.685 353 T HA -0.151 4.199 4.350 0.000 0.000 0.268 353 T C 1.106 175.799 174.700 -0.011 0.000 1.034 353 T CA 0.935 63.028 62.100 -0.013 0.000 1.149 353 T CB -0.155 68.705 68.868 -0.014 0.000 0.860 353 T HN 0.406 nan 8.240 nan 0.000 0.449 354 I N 1.956 122.518 120.570 -0.014 0.000 2.441 354 I HA 0.297 4.467 4.170 0.000 0.000 0.287 354 I C 1.341 177.453 176.117 -0.008 0.000 1.049 354 I CA -0.613 60.680 61.300 -0.011 0.000 1.381 354 I CB 0.253 38.245 38.000 -0.014 0.000 1.409 354 I HN 0.165 nan 8.210 nan 0.000 0.523 355 G N 4.165 112.962 108.800 -0.005 0.000 3.284 355 G HA2 0.327 4.287 3.960 0.000 0.000 0.251 355 G HA3 0.327 4.287 3.960 0.000 0.000 0.251 355 G C 0.819 175.718 174.900 -0.001 0.000 0.913 355 G CA 0.140 45.239 45.100 -0.002 0.000 1.947 355 G HN 0.966 nan 8.290 nan 0.000 0.635 356 G N -0.225 108.573 108.800 -0.003 0.000 2.599 356 G HA2 0.200 4.160 3.960 0.000 0.000 0.196 356 G HA3 0.200 4.160 3.960 0.000 0.000 0.196 356 G C 1.458 176.358 174.900 0.001 0.000 1.148 356 G CA 0.706 45.806 45.100 -0.001 0.000 0.809 356 G HN 0.515 nan 8.290 nan 0.000 0.764 357 G N 1.198 109.998 108.800 -0.001 0.000 2.601 357 G HA2 0.111 4.071 3.960 0.000 0.000 0.214 357 G HA3 0.111 4.071 3.960 0.000 0.000 0.214 357 G C 1.530 176.438 174.900 0.013 0.000 1.132 357 G CA 1.506 46.608 45.100 0.003 0.000 0.761 357 G HN 0.655 nan 8.290 nan 0.000 0.550 358 A N 0.187 123.015 122.820 0.013 0.000 1.984 358 A HA 0.248 4.568 4.320 0.000 0.000 0.214 358 A C 1.861 179.455 177.584 0.017 0.000 1.173 358 A CA 1.294 53.342 52.037 0.017 0.000 0.673 358 A CB -0.564 18.445 19.000 0.015 0.000 0.830 358 A HN 0.474 nan 8.150 nan 0.000 0.453 359 T N -2.716 111.846 114.554 0.013 0.000 2.855 359 T HA 0.382 4.732 4.350 0.000 0.000 0.314 359 T C 1.500 176.208 174.700 0.014 0.000 1.077 359 T CA -0.026 62.080 62.100 0.011 0.000 1.095 359 T CB 0.973 69.846 68.868 0.008 0.000 0.987 359 T HN 0.429 nan 8.240 nan 0.000 0.546 360 G N 1.989 110.794 108.800 0.009 0.000 2.599 360 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 360 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 360 G C -0.830 174.079 174.900 0.015 0.000 1.193 360 G CA 0.902 46.007 45.100 0.009 0.000 0.778 360 G HN 0.691 nan 8.290 nan 0.000 0.589 361 P HA 0.083 nan 4.420 nan 0.000 0.222 361 P C 1.910 179.220 177.300 0.017 0.000 1.147 361 P CA 1.551 64.659 63.100 0.013 0.000 0.790 361 P CB -0.072 31.632 31.700 0.007 0.000 0.780 362 A N -0.737 122.094 122.820 0.017 0.000 1.929 362 A HA -0.073 4.247 4.320 0.000 0.000 0.216 362 A C 2.075 179.679 177.584 0.032 0.000 1.176 362 A CA 1.153 53.199 52.037 0.016 0.000 0.628 362 A CB -1.394 17.613 19.000 0.011 0.000 0.816 362 A HN 0.136 nan 8.150 nan 0.000 0.444 363 L N -1.326 119.929 121.223 0.053 0.000 2.209 363 L HA -0.033 4.307 4.340 0.000 0.000 0.207 363 L C 2.462 179.422 176.870 0.151 0.000 1.094 363 L CA 1.212 56.115 54.840 0.106 0.000 0.790 363 L CB -0.305 41.813 42.059 0.097 0.000 0.932 363 L HN 0.466 nan 8.230 nan 0.000 0.447 364 E N 0.645 120.900 120.200 0.091 0.000 2.051 364 E HA -0.222 4.128 4.350 0.000 0.000 0.192 364 E C 2.143 178.796 176.600 0.088 0.000 0.991 364 E CA 1.198 57.652 56.400 0.090 0.000 0.799 364 E CB 0.183 29.910 29.700 0.045 0.000 0.748 364 E HN 0.247 nan 8.360 nan 0.000 0.449 365 K N 0.137 120.565 120.400 0.048 0.000 2.103 365 K HA -0.200 4.120 4.320 0.000 0.000 0.207 365 K C 2.245 178.846 176.600 0.001 0.000 1.048 365 K CA 1.095 57.393 56.287 0.017 0.000 0.930 365 K CB -0.262 32.237 32.500 -0.001 0.000 0.716 365 K HN 0.158 nan 8.250 nan 0.000 0.444 366 L N 0.071 121.299 121.223 0.009 0.000 2.012 366 L HA -0.201 4.139 4.340 0.000 0.000 0.210 366 L C 1.829 178.599 176.870 -0.167 0.000 1.073 366 L CA 1.766 56.559 54.840 -0.079 0.000 0.748 366 L CB -0.377 41.641 42.059 -0.068 0.000 0.891 366 L HN 0.134 nan 8.230 nan 0.000 0.431 367 Y N -0.866 119.413 120.300 -0.035 0.000 2.546 367 Y HA 0.147 4.697 4.550 0.000 0.000 0.287 367 Y C 2.286 178.153 175.900 -0.054 0.000 1.158 367 Y CA 0.442 58.511 58.100 -0.051 0.000 1.307 367 Y CB -0.573 37.889 38.460 0.003 0.000 1.036 367 Y HN 0.292 nan 8.280 nan 0.000 0.532 368 A N 0.423 123.283 122.820 0.067 0.000 1.915 368 A HA -0.247 4.073 4.320 0.000 0.000 0.220 368 A C 2.182 179.762 177.584 -0.007 0.000 1.198 368 A CA 1.994 54.050 52.037 0.030 0.000 0.647 368 A CB -0.953 18.049 19.000 0.003 0.000 0.825 368 A HN 0.505 nan 8.150 nan 0.000 0.456 369 L N -1.685 119.506 121.223 -0.053 0.000 2.072 369 L HA -0.096 4.245 4.340 0.000 0.000 0.205 369 L C 2.572 179.388 176.870 -0.090 0.000 1.079 369 L CA 1.069 55.862 54.840 -0.079 0.000 0.752 369 L CB -0.397 41.597 42.059 -0.108 0.000 0.906 369 L HN 0.483 nan 8.230 nan 0.000 0.436 370 L N -0.125 121.026 121.223 -0.120 0.000 2.056 370 L HA -0.208 4.132 4.340 0.000 0.000 0.207 370 L C 2.033 178.860 176.870 -0.072 0.000 1.078 370 L CA 1.801 56.543 54.840 -0.163 0.000 0.749 370 L CB -0.628 41.238 42.059 -0.321 0.000 0.901 370 L HN 0.172 nan 8.230 nan 0.000 0.433 371 D N -0.684 119.734 120.400 0.030 0.000 2.221 371 D HA -0.197 4.443 4.640 0.000 0.000 0.204 371 D C 2.149 178.487 176.300 0.064 0.000 0.982 371 D CA 1.172 55.252 54.000 0.133 0.000 0.857 371 D CB 0.061 40.948 40.800 0.145 0.000 0.934 371 D HN 0.314 nan 8.370 nan 0.000 0.475 372 L N 1.000 122.230 121.223 0.011 0.000 2.044 372 L HA -0.087 4.253 4.340 0.000 0.000 0.205 372 L C 2.181 179.037 176.870 -0.023 0.000 1.075 372 L CA 1.587 56.417 54.840 -0.016 0.000 0.747 372 L CB -0.303 41.731 42.059 -0.042 0.000 0.903 372 L HN -0.188 nan 8.230 nan 0.000 0.435 373 K N -0.580 119.800 120.400 -0.033 0.000 2.097 373 K HA -0.143 4.177 4.320 0.000 0.000 0.205 373 K C 1.901 178.505 176.600 0.006 0.000 1.050 373 K CA 1.259 57.528 56.287 -0.031 0.000 0.938 373 K CB -0.145 32.328 32.500 -0.044 0.000 0.718 373 K HN 0.413 nan 8.250 nan 0.000 0.442 374 A N 1.349 124.201 122.820 0.053 0.000 1.972 374 A HA -0.168 4.152 4.320 0.000 0.000 0.219 374 A C 1.664 179.260 177.584 0.019 0.000 1.169 374 A CA 1.633 53.735 52.037 0.109 0.000 0.635 374 A CB -0.492 18.704 19.000 0.326 0.000 0.810 374 A HN 0.386 nan 8.150 nan 0.000 0.446 375 N N -0.481 118.222 118.700 0.003 0.000 2.092 375 N HA -0.074 4.666 4.740 0.000 0.000 0.189 375 N C 1.708 177.181 175.510 -0.062 0.000 1.040 375 N CA 1.661 54.687 53.050 -0.039 0.000 0.845 375 N CB -0.456 38.018 38.487 -0.023 0.000 1.017 375 N HN 0.471 nan 8.380 nan 0.000 0.426 376 M N 0.635 120.208 119.600 -0.046 0.000 2.110 376 M HA -0.245 4.235 4.480 0.000 0.000 0.257 376 M C 2.028 178.295 176.300 -0.055 0.000 1.071 376 M CA 2.140 57.412 55.300 -0.047 0.000 1.096 376 M CB -0.360 32.215 32.600 -0.042 0.000 1.300 376 M HN 0.260 nan 8.290 nan 0.000 0.411 377 A N -0.796 121.997 122.820 -0.046 0.000 2.032 377 A HA -0.255 4.065 4.320 0.000 0.000 0.221 377 A C 1.909 179.427 177.584 -0.109 0.000 1.165 377 A CA 2.154 54.162 52.037 -0.048 0.000 0.645 377 A CB -0.884 18.105 19.000 -0.017 0.000 0.807 377 A HN 0.671 nan 8.150 nan 0.000 0.453 378 E N -0.410 119.677 120.200 -0.188 0.000 2.028 378 E HA -0.169 4.181 4.350 0.000 0.000 0.190 378 E C 2.279 178.725 176.600 -0.256 0.000 0.984 378 E CA 0.726 56.891 56.400 -0.393 0.000 0.800 378 E CB -0.120 29.257 29.700 -0.538 0.000 0.758 378 E HN 0.585 nan 8.360 nan 0.000 0.448 379 R N 0.358 120.770 120.500 -0.146 0.000 2.112 379 R HA -0.191 4.149 4.340 0.000 0.000 0.242 379 R C 2.355 178.635 176.300 -0.034 0.000 1.137 379 R CA 1.817 57.875 56.100 -0.069 0.000 0.944 379 R CB -0.204 30.068 30.300 -0.047 0.000 0.857 379 R HN -0.041 nan 8.270 nan 0.000 0.435 380 K N 0.512 120.891 120.400 -0.034 0.000 2.097 380 K HA -0.037 4.283 4.320 0.000 0.000 0.206 380 K C 1.892 178.514 176.600 0.037 0.000 1.049 380 K CA 1.122 57.404 56.287 -0.008 0.000 0.933 380 K CB -0.207 32.287 32.500 -0.010 0.000 0.717 380 K HN 0.179 nan 8.250 nan 0.000 0.442 381 I N 0.053 120.650 120.570 0.045 0.000 2.252 381 I HA -0.262 3.908 4.170 0.000 0.000 0.245 381 I C 2.161 178.432 176.117 0.256 0.000 1.102 381 I CA 1.076 62.478 61.300 0.171 0.000 1.385 381 I CB -0.090 37.967 38.000 0.095 0.000 1.064 381 I HN 0.116 nan 8.210 nan 0.000 0.414 382 R N 0.666 121.270 120.500 0.173 0.000 2.083 382 R HA -0.174 4.166 4.340 0.000 0.000 0.237 382 R C 2.468 178.880 176.300 0.186 0.000 1.137 382 R CA 1.548 57.798 56.100 0.250 0.000 0.951 382 R CB -0.578 29.828 30.300 0.177 0.000 0.851 382 R HN 0.366 nan 8.270 nan 0.000 0.434 383 A N 0.794 123.666 122.820 0.087 0.000 1.884 383 A HA -0.184 4.136 4.320 0.000 0.000 0.219 383 A C 2.413 179.974 177.584 -0.038 0.000 1.197 383 A CA 2.110 54.163 52.037 0.026 0.000 0.637 383 A CB -1.426 17.565 19.000 -0.015 0.000 0.827 383 A HN 0.512 nan 8.150 nan 0.000 0.450 384 G N -0.965 107.744 108.800 -0.152 0.000 2.418 384 G HA2 -0.086 3.874 3.960 0.000 0.000 0.217 384 G HA3 -0.086 3.874 3.960 0.000 0.000 0.217 384 G C 1.455 176.168 174.900 -0.313 0.000 1.158 384 G CA 1.151 45.903 45.100 -0.579 0.000 0.771 384 G HN 0.394 nan 8.290 nan 0.000 0.545 385 L N 0.203 121.512 121.223 0.144 0.000 2.156 385 L HA 0.185 4.525 4.340 0.000 0.000 0.208 385 L C 2.924 180.050 176.870 0.427 0.000 1.095 385 L CA 1.082 56.148 54.840 0.377 0.000 0.770 385 L CB -0.296 42.083 42.059 0.533 0.000 0.914 385 L HN 0.108 nan 8.230 nan 0.000 0.439 386 R N -1.236 119.485 120.500 0.368 0.000 2.081 386 R HA -0.160 4.180 4.340 0.000 0.000 0.235 386 R C 2.150 178.676 176.300 0.376 0.000 1.131 386 R CA 1.487 57.829 56.100 0.402 0.000 0.960 386 R CB -0.607 29.858 30.300 0.275 0.000 0.856 386 R HN 0.249 nan 8.270 nan 0.000 0.436 387 L N 0.300 121.655 121.223 0.220 0.000 2.131 387 L HA -0.152 4.188 4.340 0.000 0.000 0.210 387 L C 2.020 179.057 176.870 0.277 0.000 1.092 387 L CA 1.443 56.396 54.840 0.188 0.000 0.759 387 L CB -0.360 41.680 42.059 -0.032 0.000 0.903 387 L HN 0.063 nan 8.230 nan 0.000 0.435 388 F N -1.084 118.898 119.950 0.052 0.000 2.186 388 F HA -0.201 4.326 4.527 0.000 0.000 0.299 388 F C 1.718 177.556 175.800 0.064 0.000 1.090 388 F CA 1.388 59.396 58.000 0.013 0.000 1.307 388 F CB -0.212 38.799 39.000 0.019 0.000 1.019 388 F HN 0.048 nan 8.300 nan 0.000 0.489 389 F N -0.599 119.550 119.950 0.332 0.000 2.512 389 F HA -0.071 4.456 4.527 0.000 0.000 0.296 389 F C 2.244 178.183 175.800 0.232 0.000 1.110 389 F CA 0.471 58.584 58.000 0.189 0.000 1.446 389 F CB -1.146 37.985 39.000 0.218 0.000 1.092 389 F HN 0.244 nan 8.300 nan 0.000 0.554 390 W N 0.142 121.630 121.300 0.314 0.000 2.338 390 W HA -0.281 4.379 4.660 0.000 0.000 0.304 390 W C 1.481 178.126 176.519 0.210 0.000 1.212 390 W CA 1.686 59.183 57.345 0.253 0.000 1.264 390 W CB -0.902 28.722 29.460 0.273 0.000 1.142 390 W HN 0.051 nan 8.180 nan 0.000 0.512 391 F N -0.158 119.867 119.950 0.124 0.000 2.186 391 F HA -0.126 4.401 4.527 0.000 0.000 0.299 391 F C 2.310 178.014 175.800 -0.160 0.000 1.090 391 F CA 1.463 59.429 58.000 -0.057 0.000 1.307 391 F CB -1.586 37.336 39.000 -0.130 0.000 1.019 391 F HN -0.199 nan 8.300 nan 0.000 0.489 392 F N 0.492 120.240 119.950 -0.336 0.000 2.234 392 F HA -0.038 4.489 4.527 0.000 0.000 0.299 392 F C 2.262 177.888 175.800 -0.290 0.000 1.087 392 F CA 0.966 58.560 58.000 -0.676 0.000 1.340 392 F CB -0.652 37.978 39.000 -0.616 0.000 1.031 392 F HN -0.085 nan 8.300 nan 0.000 0.500 393 A N -0.068 122.658 122.820 -0.158 0.000 1.930 393 A HA -0.130 4.190 4.320 0.000 0.000 0.217 393 A C 2.176 179.580 177.584 -0.301 0.000 1.175 393 A CA 1.559 53.472 52.037 -0.206 0.000 0.627 393 A CB -0.598 18.314 19.000 -0.146 0.000 0.815 393 A HN 0.361 nan 8.150 nan 0.000 0.443 394 E N -1.007 118.999 120.200 -0.322 0.000 2.051 394 E HA -0.203 4.147 4.350 0.000 0.000 0.192 394 E C 1.814 178.343 176.600 -0.119 0.000 0.991 394 E CA 1.528 57.787 56.400 -0.235 0.000 0.799 394 E CB -0.597 29.032 29.700 -0.119 0.000 0.748 394 E HN 0.831 nan 8.360 nan 0.000 0.449 395 Y N 1.430 121.626 120.300 -0.173 0.000 2.165 395 Y HA -0.187 4.363 4.550 0.000 0.000 0.286 395 Y C 2.215 177.911 175.900 -0.340 0.000 1.155 395 Y CA 1.437 59.428 58.100 -0.183 0.000 1.164 395 Y CB -0.267 38.074 38.460 -0.200 0.000 0.978 395 Y HN -0.062 nan 8.280 nan 0.000 0.513 396 L N 0.024 120.950 121.223 -0.496 0.000 2.093 396 L HA -0.191 4.149 4.340 0.000 0.000 0.208 396 L C 2.771 179.379 176.870 -0.436 0.000 1.085 396 L CA 1.537 56.045 54.840 -0.552 0.000 0.755 396 L CB -0.570 41.211 42.059 -0.464 0.000 0.904 396 L HN 0.200 nan 8.230 nan 0.000 0.435 397 R N 0.470 120.751 120.500 -0.365 0.000 2.081 397 R HA -0.156 4.184 4.340 0.000 0.000 0.235 397 R C 1.913 178.027 176.300 -0.310 0.000 1.131 397 R CA 1.809 57.710 56.100 -0.331 0.000 0.960 397 R CB -0.032 30.092 30.300 -0.294 0.000 0.856 397 R HN 0.427 nan 8.270 nan 0.000 0.436 398 N N -0.715 117.791 118.700 -0.324 0.000 2.376 398 N HA -0.092 4.648 4.740 0.000 0.000 0.177 398 N C 1.421 176.727 175.510 -0.340 0.000 1.024 398 N CA 1.161 54.033 53.050 -0.296 0.000 0.893 398 N CB -0.239 38.085 38.487 -0.270 0.000 0.980 398 N HN 0.158 nan 8.380 nan 0.000 0.439 399 T N -0.461 113.797 114.554 -0.492 0.000 3.113 399 T HA 0.166 4.516 4.350 0.000 0.000 0.256 399 T C 0.997 175.498 174.700 -0.332 0.000 1.131 399 T CA 0.779 62.584 62.100 -0.493 0.000 1.074 399 T CB -0.455 67.904 68.868 -0.848 0.000 0.944 399 T HN 0.459 nan 8.240 nan 0.000 0.516 400 G N 1.616 110.234 108.800 -0.305 0.000 2.160 400 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 400 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 400 G C 0.537 175.316 174.900 -0.201 0.000 1.022 400 G CA 0.475 45.440 45.100 -0.225 0.000 0.741 400 G HN 0.555 nan 8.290 nan 0.000 0.508 401 K N -0.077 120.168 120.400 -0.257 0.000 2.372 401 K HA 0.487 4.807 4.320 0.000 0.000 0.200 401 K C 1.113 177.624 176.600 -0.149 0.000 1.022 401 K CA 0.442 56.614 56.287 -0.191 0.000 1.125 401 K CB 0.666 32.949 32.500 -0.360 0.000 0.855 401 K HN 1.438 nan 8.250 nan 0.000 0.524 402 G N 1.679 110.298 108.800 -0.303 0.000 2.428 402 G HA2 -0.139 3.821 3.960 0.000 0.000 0.681 402 G HA3 -0.139 3.821 3.960 0.000 0.000 0.681 402 G C -2.100 172.238 174.900 -0.937 0.000 1.340 402 G CA -1.086 43.659 45.100 -0.592 0.000 0.915 402 G HN 0.132 nan 8.290 nan 0.000 0.645 403 D N -0.228 119.585 120.400 -0.978 0.000 2.256 403 D HA 0.758 5.398 4.640 0.000 0.000 0.240 403 D C -0.268 175.495 176.300 -0.895 0.000 1.062 403 D CA -0.224 53.320 54.000 -0.760 0.000 0.832 403 D CB 0.589 41.141 40.800 -0.413 0.000 1.135 403 D HN 0.358 nan 8.370 nan 0.000 0.484 404 F N 1.772 121.633 119.950 -0.148 0.000 2.620 404 F HA 0.420 4.947 4.527 0.000 0.000 0.320 404 F C 0.467 176.215 175.800 -0.087 0.000 1.069 404 F CA -1.209 56.731 58.000 -0.100 0.000 0.953 404 F CB 1.547 40.491 39.000 -0.094 0.000 1.322 404 F HN 0.185 nan 8.300 nan 0.000 0.479 405 N N 1.962 120.769 118.700 0.178 0.000 2.696 405 N HA 0.342 5.082 4.740 0.000 0.000 0.246 405 N C -2.370 173.228 175.510 0.146 0.000 1.057 405 N CA -2.158 50.970 53.050 0.131 0.000 0.867 405 N CB 1.515 40.067 38.487 0.109 0.000 1.141 405 N HN 0.142 nan 8.380 nan 0.000 0.517 406 P HA -0.033 nan 4.420 nan 0.000 0.216 406 P C 0.606 178.005 177.300 0.164 0.000 1.153 406 P CA 0.899 64.083 63.100 0.139 0.000 0.848 406 P CB 0.476 32.304 31.700 0.214 0.000 0.787 407 D N -0.943 119.592 120.400 0.224 0.000 2.389 407 D HA -0.125 4.515 4.640 0.000 0.000 0.221 407 D C 1.296 177.685 176.300 0.148 0.000 0.974 407 D CA 1.133 55.256 54.000 0.206 0.000 0.923 407 D CB -0.038 40.903 40.800 0.235 0.000 0.892 407 D HN 0.297 nan 8.370 nan 0.000 0.518 408 K N -1.586 118.890 120.400 0.127 0.000 2.538 408 K HA 0.129 4.449 4.320 0.000 0.000 0.215 408 K C 1.785 178.433 176.600 0.079 0.000 1.345 408 K CA 0.544 56.890 56.287 0.097 0.000 0.985 408 K CB 0.890 33.446 32.500 0.093 0.000 1.116 408 K HN -0.003 nan 8.250 nan 0.000 0.582 409 E N 0.842 121.089 120.200 0.078 0.000 2.162 409 E HA 0.117 4.467 4.350 0.000 0.000 0.193 409 E C 0.405 177.024 176.600 0.033 0.000 0.953 409 E CA 0.232 56.666 56.400 0.056 0.000 0.849 409 E CB 0.152 29.891 29.700 0.064 0.000 0.810 409 E HN 0.067 nan 8.360 nan 0.000 0.470 410 L N 2.265 123.502 121.223 0.024 0.000 2.312 410 L HA 0.538 4.878 4.340 0.000 0.000 0.281 410 L C 0.143 177.045 176.870 0.053 0.000 1.070 410 L CA 0.116 54.953 54.840 -0.006 0.000 0.805 410 L CB 1.942 43.936 42.059 -0.109 0.000 1.174 410 L HN 0.220 nan 8.230 nan 0.000 0.434 411 T N 3.039 117.633 114.554 0.066 0.000 2.829 411 T HA 0.679 5.029 4.350 0.000 0.000 0.280 411 T C -0.274 174.490 174.700 0.106 0.000 0.999 411 T CA -0.819 61.335 62.100 0.090 0.000 0.983 411 T CB 0.982 69.888 68.868 0.063 0.000 0.968 411 T HN 0.561 nan 8.240 nan 0.000 0.446 412 M N 2.424 122.091 119.600 0.112 0.000 2.472 412 M HA 0.496 4.976 4.480 0.000 0.000 0.331 412 M C -0.523 175.754 176.300 -0.038 0.000 1.170 412 M CA -0.636 54.665 55.300 0.002 0.000 1.009 412 M CB 2.388 35.062 32.600 0.123 0.000 1.672 412 M HN 0.650 nan 8.290 nan 0.000 0.453 413 T N 2.433 116.843 114.554 -0.240 0.000 2.906 413 T HA 0.552 4.902 4.350 0.000 0.000 0.302 413 T C -1.063 173.492 174.700 -0.240 0.000 1.002 413 T CA -0.435 61.587 62.100 -0.131 0.000 0.988 413 T CB 0.407 69.201 68.868 -0.123 0.000 0.972 413 T HN 0.257 nan 8.240 nan 0.000 0.447 414 F N 1.970 121.859 119.950 -0.102 0.000 2.404 414 F HA 0.501 5.028 4.527 0.000 0.000 0.339 414 F C 1.203 176.934 175.800 -0.115 0.000 1.105 414 F CA -0.477 57.461 58.000 -0.102 0.000 1.087 414 F CB 1.442 40.397 39.000 -0.075 0.000 1.143 414 F HN 0.326 nan 8.300 nan 0.000 0.491 415 T N 3.803 118.369 114.554 0.019 0.000 2.859 415 T HA 0.545 4.895 4.350 0.000 0.000 0.281 415 T C -0.294 174.332 174.700 -0.123 0.000 1.005 415 T CA -0.804 61.261 62.100 -0.057 0.000 1.025 415 T CB 1.034 69.855 68.868 -0.079 0.000 0.977 415 T HN 0.417 nan 8.240 nan 0.000 0.458 416 R N 1.725 122.100 120.500 -0.208 0.000 2.439 416 R HA 0.360 4.700 4.340 0.000 0.000 0.310 416 R C 0.002 176.100 176.300 -0.337 0.000 0.955 416 R CA -0.654 55.192 56.100 -0.423 0.000 0.853 416 R CB 1.171 31.101 30.300 -0.616 0.000 1.171 416 R HN 0.725 nan 8.270 nan 0.000 0.449 417 T N 0.808 115.189 114.554 -0.289 0.000 3.162 417 T HA 0.147 4.497 4.350 0.000 0.000 0.264 417 T C 0.325 174.967 174.700 -0.096 0.000 0.959 417 T CA -0.345 61.682 62.100 -0.122 0.000 1.118 417 T CB 0.031 68.895 68.868 -0.008 0.000 0.979 417 T HN 0.351 nan 8.240 nan 0.000 0.679 418 R N 3.017 123.408 120.500 -0.182 0.000 2.387 418 R HA 0.519 4.859 4.340 0.000 0.000 0.314 418 R C -0.068 176.084 176.300 -0.246 0.000 0.958 418 R CA -0.974 54.936 56.100 -0.317 0.000 0.846 418 R CB 0.966 31.063 30.300 -0.339 0.000 1.147 418 R HN 0.630 nan 8.270 nan 0.000 0.447 419 I N 4.290 124.706 120.570 -0.257 0.000 2.668 419 I HA -0.059 4.111 4.170 0.000 0.000 0.285 419 I C 0.381 176.463 176.117 -0.059 0.000 1.168 419 I CA 0.992 62.264 61.300 -0.047 0.000 1.424 419 I CB 0.549 38.638 38.000 0.148 0.000 1.377 419 I HN 0.468 nan 8.210 nan 0.000 0.560 420 Q N 4.717 124.487 119.800 -0.049 0.000 2.484 420 Q HA 0.296 4.636 4.340 0.000 0.000 0.285 420 Q C -0.502 175.475 176.000 -0.039 0.000 1.097 420 Q CA -0.960 54.810 55.803 -0.056 0.000 0.802 420 Q CB 2.218 30.899 28.738 -0.095 0.000 1.444 420 Q HN 0.452 nan 8.270 nan 0.000 0.429 421 N N 1.552 120.232 118.700 -0.034 0.000 3.083 421 N HA 0.025 4.765 4.740 0.000 0.000 0.260 421 N C -0.547 174.938 175.510 -0.042 0.000 1.163 421 N CA 0.186 53.223 53.050 -0.021 0.000 1.060 421 N CB 0.450 38.935 38.487 -0.005 0.000 1.345 421 N HN 0.509 nan 8.380 nan 0.000 0.515 422 D N 0.023 120.375 120.400 -0.080 0.000 2.158 422 D HA -0.156 4.484 4.640 0.000 0.000 0.197 422 D C 1.586 177.855 176.300 -0.052 0.000 0.995 422 D CA 1.167 55.071 54.000 -0.160 0.000 0.846 422 D CB 0.080 40.680 40.800 -0.334 0.000 0.941 422 D HN 0.313 nan 8.370 nan 0.000 0.456 423 S N -0.247 115.470 115.700 0.028 0.000 2.353 423 S HA -0.219 4.251 4.470 0.000 0.000 0.222 423 S C 1.834 176.460 174.600 0.042 0.000 1.035 423 S CA 1.390 59.633 58.200 0.071 0.000 1.025 423 S CB -0.164 63.075 63.200 0.065 0.000 0.902 423 S HN 0.326 nan 8.310 nan 0.000 0.440 424 E N 0.270 120.481 120.200 0.018 0.000 2.038 424 E HA -0.156 4.194 4.350 0.000 0.000 0.195 424 E C 2.008 178.611 176.600 0.005 0.000 1.000 424 E CA 1.453 57.859 56.400 0.011 0.000 0.803 424 E CB -0.219 29.483 29.700 0.004 0.000 0.750 424 E HN 0.527 nan 8.360 nan 0.000 0.448 425 I N 0.411 120.974 120.570 -0.012 0.000 2.127 425 I HA -0.301 3.869 4.170 0.000 0.000 0.241 425 I C 2.463 178.579 176.117 -0.001 0.000 1.075 425 I CA 0.851 62.140 61.300 -0.019 0.000 1.334 425 I CB -0.450 37.520 38.000 -0.051 0.000 1.040 425 I HN 0.060 nan 8.210 nan 0.000 0.405 426 V N 0.604 120.528 119.914 0.016 0.000 2.278 426 V HA -0.363 3.757 4.120 0.000 0.000 0.251 426 V C 2.539 178.660 176.094 0.045 0.000 1.062 426 V CA 2.072 64.405 62.300 0.056 0.000 1.038 426 V CB -0.820 31.081 31.823 0.129 0.000 0.646 426 V HN 0.503 nan 8.190 nan 0.000 0.447 427 Q N -0.682 119.141 119.800 0.038 0.000 2.050 427 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 427 Q C 2.565 178.576 176.000 0.019 0.000 0.980 427 Q CA 1.891 57.711 55.803 0.029 0.000 0.840 427 Q CB -0.338 28.415 28.738 0.026 0.000 0.898 427 Q HN 0.590 nan 8.270 nan 0.000 0.424 428 S N 1.045 116.754 115.700 0.014 0.000 2.365 428 S HA -0.160 4.310 4.470 0.000 0.000 0.225 428 S C 1.996 176.601 174.600 0.009 0.000 1.039 428 S CA 1.097 59.302 58.200 0.009 0.000 1.033 428 S CB -0.316 62.886 63.200 0.003 0.000 0.887 428 S HN 0.263 nan 8.310 nan 0.000 0.447 429 L N 0.690 121.919 121.223 0.011 0.000 1.994 429 L HA -0.100 4.240 4.340 0.000 0.000 0.208 429 L C 2.396 179.275 176.870 0.015 0.000 1.071 429 L CA 1.069 55.916 54.840 0.012 0.000 0.745 429 L CB -0.890 41.177 42.059 0.014 0.000 0.892 429 L HN 0.203 nan 8.230 nan 0.000 0.431 430 V N -0.197 119.730 119.914 0.021 0.000 2.324 430 V HA -0.375 3.745 4.120 0.000 0.000 0.250 430 V C 2.536 178.639 176.094 0.014 0.000 1.060 430 V CA 2.053 64.365 62.300 0.020 0.000 1.042 430 V CB -0.506 31.331 31.823 0.023 0.000 0.650 430 V HN 0.514 nan 8.190 nan 0.000 0.450 431 Q N -0.220 119.588 119.800 0.013 0.000 2.030 431 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 431 Q C 2.304 178.309 176.000 0.008 0.000 0.986 431 Q CA 2.125 57.934 55.803 0.010 0.000 0.843 431 Q CB -0.627 28.116 28.738 0.009 0.000 0.904 431 Q HN 0.660 nan 8.270 nan 0.000 0.420 432 G N -0.390 108.415 108.800 0.008 0.000 2.442 432 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 432 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 432 G C 1.381 176.285 174.900 0.006 0.000 1.141 432 G CA 1.187 46.291 45.100 0.006 0.000 0.763 432 G HN 0.310 nan 8.290 nan 0.000 0.554 433 V N 0.901 120.820 119.914 0.008 0.000 2.283 433 V HA -0.156 3.964 4.120 0.000 0.000 0.243 433 V C 3.124 179.222 176.094 0.007 0.000 1.039 433 V CA 2.312 64.617 62.300 0.008 0.000 1.016 433 V CB -1.172 30.657 31.823 0.010 0.000 0.650 433 V HN 0.387 nan 8.190 nan 0.000 0.449 434 T N 0.767 115.326 114.554 0.008 0.000 2.737 434 T HA -0.167 4.183 4.350 0.000 0.000 0.269 434 T C 1.893 176.597 174.700 0.006 0.000 1.040 434 T CA 1.669 63.773 62.100 0.007 0.000 1.142 434 T CB -0.714 68.159 68.868 0.008 0.000 0.861 434 T HN 0.627 nan 8.240 nan 0.000 0.456 435 G N 0.384 109.188 108.800 0.006 0.000 2.443 435 G HA2 0.242 4.202 3.960 0.000 0.000 0.219 435 G HA3 0.242 4.202 3.960 0.000 0.000 0.219 435 G C 1.231 176.134 174.900 0.004 0.000 1.131 435 G CA 0.736 45.839 45.100 0.005 0.000 0.775 435 G HN 0.939 nan 8.290 nan 0.000 0.547 436 G N -0.106 108.697 108.800 0.005 0.000 2.131 436 G HA2 -0.249 3.711 3.960 0.000 0.000 0.223 436 G HA3 -0.249 3.711 3.960 0.000 0.000 0.223 436 G C 0.820 175.722 174.900 0.004 0.000 0.990 436 G CA 0.285 45.388 45.100 0.004 0.000 0.671 436 G HN 0.734 nan 8.290 nan 0.000 0.521 437 I N -1.054 119.518 120.570 0.004 0.000 3.812 437 I HA 0.515 4.685 4.170 0.000 0.000 0.320 437 I C 0.913 177.032 176.117 0.003 0.000 1.276 437 I CA 0.366 61.669 61.300 0.003 0.000 1.164 437 I CB 0.150 38.152 38.000 0.003 0.000 1.009 437 I HN 0.201 nan 8.210 nan 0.000 0.431 438 M N 1.126 120.728 119.600 0.004 0.000 2.325 438 M HA 0.266 4.746 4.480 0.000 0.000 0.285 438 M C -0.533 175.770 176.300 0.005 0.000 1.119 438 M CA -0.418 54.884 55.300 0.004 0.000 0.959 438 M CB 2.830 35.433 32.600 0.004 0.000 1.737 438 M HN 0.163 nan 8.290 nan 0.000 0.486 439 S N 2.147 117.849 115.700 0.005 0.000 2.572 439 S HA 0.236 4.706 4.470 0.000 0.000 0.279 439 S C 0.648 175.252 174.600 0.007 0.000 1.341 439 S CA -0.411 57.792 58.200 0.005 0.000 1.043 439 S CB 1.351 64.554 63.200 0.005 0.000 0.887 439 S HN 0.806 nan 8.310 nan 0.000 0.516 440 K N 1.149 121.553 120.400 0.007 0.000 2.211 440 K HA -0.104 4.216 4.320 0.000 0.000 0.203 440 K C 2.088 178.694 176.600 0.009 0.000 1.050 440 K CA 1.356 57.649 56.287 0.009 0.000 0.945 440 K CB -0.124 32.382 32.500 0.010 0.000 0.732 440 K HN 0.720 nan 8.250 nan 0.000 0.451 441 E N -0.069 120.135 120.200 0.008 0.000 2.021 441 E HA -0.185 4.165 4.350 0.000 0.000 0.200 441 E C 1.939 178.543 176.600 0.006 0.000 1.015 441 E CA 2.009 58.413 56.400 0.007 0.000 0.824 441 E CB -0.113 29.591 29.700 0.006 0.000 0.762 441 E HN 0.256 nan 8.360 nan 0.000 0.454 442 T N 1.029 115.585 114.554 0.005 0.000 2.803 442 T HA -0.191 4.159 4.350 0.000 0.000 0.269 442 T C 1.879 176.581 174.700 0.002 0.000 1.052 442 T CA 1.148 63.249 62.100 0.002 0.000 1.136 442 T CB -0.274 68.595 68.868 0.002 0.000 0.864 442 T HN 0.266 nan 8.240 nan 0.000 0.467 443 A N 1.296 124.119 122.820 0.006 0.000 1.845 443 A HA -0.051 4.269 4.320 0.000 0.000 0.215 443 A C 2.618 180.208 177.584 0.011 0.000 1.195 443 A CA 1.543 53.584 52.037 0.008 0.000 0.616 443 A CB -1.175 17.832 19.000 0.012 0.000 0.832 443 A HN 0.328 nan 8.150 nan 0.000 0.443 444 V N 0.129 120.052 119.914 0.014 0.000 2.324 444 V HA -0.325 3.795 4.120 0.000 0.000 0.250 444 V C 3.048 179.149 176.094 0.013 0.000 1.060 444 V CA 2.189 64.501 62.300 0.019 0.000 1.042 444 V CB -1.368 30.466 31.823 0.018 0.000 0.650 444 V HN 0.641 nan 8.190 nan 0.000 0.450 445 A N -0.686 122.137 122.820 0.005 0.000 1.978 445 A HA -0.189 4.131 4.320 0.000 0.000 0.220 445 A C 2.263 179.841 177.584 -0.010 0.000 1.170 445 A CA 1.479 53.515 52.037 -0.002 0.000 0.636 445 A CB -0.363 18.636 19.000 -0.003 0.000 0.810 445 A HN 0.409 nan 8.150 nan 0.000 0.448 446 R N -0.205 120.289 120.500 -0.010 0.000 2.300 446 R HA 0.074 4.414 4.340 0.000 0.000 0.199 446 R C 0.153 176.435 176.300 -0.030 0.000 0.920 446 R CA -0.190 55.897 56.100 -0.021 0.000 1.046 446 R CB -0.644 29.646 30.300 -0.017 0.000 0.984 446 R HN 0.498 nan 8.270 nan 0.000 0.493 447 N N 2.306 120.997 118.700 -0.014 0.000 2.447 447 N HA -0.016 4.724 4.740 0.000 0.000 0.263 447 N C -1.852 173.616 175.510 -0.069 0.000 1.226 447 N CA -1.182 51.860 53.050 -0.012 0.000 0.906 447 N CB 1.488 40.005 38.487 0.049 0.000 1.060 447 N HN -0.104 nan 8.380 nan 0.000 0.468 448 P HA -0.030 nan 4.420 nan 0.000 0.220 448 P C 0.363 177.449 177.300 -0.357 0.000 1.148 448 P CA 1.169 64.072 63.100 -0.329 0.000 0.803 448 P CB 0.014 31.400 31.700 -0.524 0.000 0.782 449 F N -1.484 118.463 119.950 -0.006 0.000 2.693 449 F HA 0.092 4.619 4.527 0.000 0.000 0.303 449 F C 0.656 176.453 175.800 -0.005 0.000 1.143 449 F CA -0.178 57.819 58.000 -0.004 0.000 1.389 449 F CB -0.022 38.977 39.000 -0.002 0.000 1.060 449 F HN -0.325 nan 8.300 nan 0.000 0.535 450 V N 0.346 120.317 119.914 0.095 0.000 2.417 450 V HA 0.415 4.535 4.120 0.000 0.000 0.291 450 V C 0.585 176.695 176.094 0.026 0.000 1.024 450 V CA -0.088 62.249 62.300 0.062 0.000 0.861 450 V CB 1.134 32.984 31.823 0.045 0.000 0.985 450 V HN 0.280 nan 8.190 nan 0.000 0.436 451 Q N 2.841 122.658 119.800 0.028 0.000 2.063 451 Q HA 0.188 4.528 4.340 0.000 0.000 0.194 451 Q C 1.016 177.019 176.000 0.005 0.000 0.974 451 Q CA 1.206 57.016 55.803 0.011 0.000 0.827 451 Q CB -0.500 28.247 28.738 0.016 0.000 0.902 451 Q HN 0.972 nan 8.270 nan 0.000 0.462 452 D N 0.804 121.210 120.400 0.010 0.000 2.441 452 D HA 0.493 5.133 4.640 0.000 0.000 0.231 452 D C -2.119 174.186 176.300 0.009 0.000 1.073 452 D CA -1.032 52.971 54.000 0.006 0.000 0.850 452 D CB 0.969 41.773 40.800 0.006 0.000 1.062 452 D HN 0.200 nan 8.370 nan 0.000 0.524 453 P HA -0.143 nan 4.420 nan 0.000 0.217 453 P C 1.924 179.229 177.300 0.008 0.000 1.151 453 P CA 2.281 65.386 63.100 0.007 0.000 0.849 453 P CB 0.286 31.987 31.700 0.003 0.000 0.787 454 E N -0.097 120.107 120.200 0.006 0.000 2.051 454 E HA -0.213 4.137 4.350 0.000 0.000 0.192 454 E C 2.153 178.758 176.600 0.007 0.000 0.991 454 E CA 1.981 58.385 56.400 0.006 0.000 0.799 454 E CB -1.811 27.892 29.700 0.005 0.000 0.748 454 E HN 0.431 nan 8.360 nan 0.000 0.449 455 E N 0.098 120.303 120.200 0.008 0.000 2.072 455 E HA -0.023 4.327 4.350 0.000 0.000 0.191 455 E C 2.255 178.861 176.600 0.010 0.000 0.985 455 E CA 2.238 58.644 56.400 0.009 0.000 0.801 455 E CB -1.155 28.551 29.700 0.010 0.000 0.750 455 E HN 0.845 nan 8.360 nan 0.000 0.452 456 E N 0.040 120.248 120.200 0.013 0.000 2.047 456 E HA 0.172 4.522 4.350 0.000 0.000 0.191 456 E C 2.636 179.244 176.600 0.013 0.000 0.987 456 E CA 2.180 58.590 56.400 0.016 0.000 0.799 456 E CB -1.482 28.232 29.700 0.023 0.000 0.752 456 E HN 1.159 nan 8.360 nan 0.000 0.449 457 L N 0.712 121.943 121.223 0.012 0.000 2.079 457 L HA 0.326 4.666 4.340 0.000 0.000 0.210 457 L C 3.062 179.937 176.870 0.008 0.000 1.081 457 L CA 2.982 57.828 54.840 0.010 0.000 0.752 457 L CB -1.722 40.342 42.059 0.009 0.000 0.896 457 L HN 0.716 nan 8.230 nan 0.000 0.433 458 A N -0.404 122.421 122.820 0.008 0.000 1.898 458 A HA -0.012 4.308 4.320 0.000 0.000 0.216 458 A C 2.750 180.337 177.584 0.006 0.000 1.181 458 A CA 2.724 54.765 52.037 0.006 0.000 0.620 458 A CB -0.813 18.190 19.000 0.006 0.000 0.819 458 A HN 0.933 nan 8.150 nan 0.000 0.442 459 R N -0.677 119.827 120.500 0.007 0.000 2.092 459 R HA 0.079 4.419 4.340 0.000 0.000 0.231 459 R C 2.404 178.707 176.300 0.005 0.000 1.119 459 R CA 2.171 58.275 56.100 0.006 0.000 0.970 459 R CB -2.041 28.263 30.300 0.007 0.000 0.864 459 R HN 1.109 nan 8.270 nan 0.000 0.440 460 I N 0.459 121.033 120.570 0.007 0.000 2.439 460 I HA 0.141 4.311 4.170 0.000 0.000 0.251 460 I C 2.594 178.714 176.117 0.005 0.000 1.139 460 I CA 2.369 63.673 61.300 0.006 0.000 1.438 460 I CB -1.586 36.419 38.000 0.009 0.000 1.085 460 I HN 0.700 nan 8.210 nan 0.000 0.427 461 E N 0.832 121.035 120.200 0.005 0.000 2.047 461 E HA -0.151 4.199 4.350 0.000 0.000 0.191 461 E C 2.188 178.790 176.600 0.003 0.000 0.987 461 E CA 2.014 58.417 56.400 0.004 0.000 0.799 461 E CB -1.305 28.397 29.700 0.005 0.000 0.752 461 E HN 1.040 nan 8.360 nan 0.000 0.449 462 E N 0.147 120.349 120.200 0.003 0.000 2.268 462 E HA 0.014 4.364 4.350 0.000 0.000 0.195 462 E C 2.156 178.757 176.600 0.002 0.000 0.995 462 E CA 1.891 58.292 56.400 0.002 0.000 0.836 462 E CB -1.117 28.584 29.700 0.002 0.000 0.763 462 E HN 0.853 nan 8.360 nan 0.000 0.491 463 E N -0.719 119.482 120.200 0.002 0.000 2.047 463 E HA 0.045 4.395 4.350 0.000 0.000 0.191 463 E C 2.533 179.133 176.600 0.001 0.000 0.987 463 E CA 2.731 59.131 56.400 0.001 0.000 0.799 463 E CB -1.169 28.531 29.700 0.000 0.000 0.752 463 E HN 0.965 nan 8.360 nan 0.000 0.449 464 M N 1.005 120.606 119.600 0.002 0.000 2.117 464 M HA -0.023 4.457 4.480 0.000 0.000 0.262 464 M C 2.385 178.686 176.300 0.001 0.000 1.065 464 M CA 2.842 58.143 55.300 0.002 0.000 1.114 464 M CB -2.224 30.377 32.600 0.002 0.000 1.361 464 M HN 0.865 nan 8.290 nan 0.000 0.408 465 N N 0.283 118.983 118.700 0.002 0.000 2.573 465 N HA 0.200 4.940 4.740 0.000 0.000 0.187 465 N C 1.783 177.294 175.510 0.001 0.000 1.107 465 N CA 2.530 55.581 53.050 0.001 0.000 0.918 465 N CB -0.823 37.665 38.487 0.002 0.000 0.966 465 N HN 1.019 nan 8.380 nan 0.000 0.448 466 Q N -1.567 118.234 119.800 0.001 0.000 2.240 466 Q HA 0.474 4.814 4.340 0.000 0.000 0.194 466 Q C 1.583 177.583 176.000 -0.000 0.000 0.982 466 Q CA 1.123 56.926 55.803 -0.000 0.000 0.842 466 Q CB -0.825 27.912 28.738 -0.000 0.000 0.941 466 Q HN 1.123 nan 8.270 nan 0.000 0.516 467 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 467 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 467 Y CA 0.000 58.100 58.100 -0.001 0.000 1.940 467 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 467 Y HN 0.000 nan 8.280 nan 0.000 0.758