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_O 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 0.011 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 -0.825 119.582 120.400 0.010 0.000 2.181 30 D HA 0.396 5.036 4.640 0.000 0.000 0.248 30 D C 0.223 176.528 176.300 0.008 0.000 1.020 30 D CA -0.171 53.835 54.000 0.009 0.000 0.891 30 D CB 2.199 43.004 40.800 0.009 0.000 1.187 30 D HN 0.297 nan 8.370 nan 0.000 0.443 31 T N 0.958 115.516 114.554 0.007 0.000 3.035 31 T HA -0.023 4.327 4.350 0.000 0.000 0.259 31 T C 1.716 176.419 174.700 0.006 0.000 1.078 31 T CA 0.707 62.811 62.100 0.006 0.000 1.132 31 T CB 0.182 69.053 68.868 0.005 0.000 0.900 31 T HN 0.394 nan 8.240 nan 0.000 0.480 32 T N 3.239 117.797 114.554 0.007 0.000 2.812 32 T HA 0.022 4.372 4.350 0.000 0.000 0.264 32 T C 2.082 176.787 174.700 0.008 0.000 1.042 32 T CA 0.929 63.033 62.100 0.007 0.000 1.140 32 T CB -0.282 68.591 68.868 0.007 0.000 0.870 32 T HN 0.391 nan 8.240 nan 0.000 0.445 33 M N 0.964 120.569 119.600 0.009 0.000 2.229 33 M HA -0.005 4.475 4.480 0.000 0.000 0.264 33 M C 2.068 178.374 176.300 0.010 0.000 1.063 33 M CA 1.578 56.884 55.300 0.010 0.000 1.114 33 M CB -0.739 31.867 32.600 0.011 0.000 1.387 33 M HN 0.200 nan 8.290 nan 0.000 0.420 34 I N 1.087 121.661 120.570 0.007 0.000 2.127 34 I HA -0.332 3.838 4.170 0.000 0.000 0.241 34 I C 2.720 178.840 176.117 0.004 0.000 1.075 34 I CA 1.925 63.227 61.300 0.003 0.000 1.334 34 I CB -0.482 37.518 38.000 0.000 0.000 1.040 34 I HN 0.416 nan 8.210 nan 0.000 0.405 35 Q N 1.298 121.102 119.800 0.006 0.000 2.096 35 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 35 Q C 2.036 178.045 176.000 0.015 0.000 0.982 35 Q CA 1.816 57.624 55.803 0.009 0.000 0.850 35 Q CB -0.107 28.636 28.738 0.008 0.000 0.901 35 Q HN 0.300 nan 8.270 nan 0.000 0.422 36 K N -0.437 119.973 120.400 0.016 0.000 2.002 36 K HA -0.117 4.203 4.320 0.000 0.000 0.209 36 K C 2.097 178.715 176.600 0.031 0.000 1.048 36 K CA 1.538 57.838 56.287 0.021 0.000 0.930 36 K CB -0.275 32.236 32.500 0.018 0.000 0.714 36 K HN 0.243 nan 8.250 nan 0.000 0.438 37 L N 0.812 122.052 121.223 0.029 0.000 2.042 37 L HA -0.226 4.114 4.340 0.000 0.000 0.210 37 L C 2.373 179.278 176.870 0.058 0.000 1.076 37 L CA 1.188 56.052 54.840 0.040 0.000 0.749 37 L CB -0.408 41.664 42.059 0.022 0.000 0.893 37 L HN 0.230 nan 8.230 nan 0.000 0.432 38 I N -0.167 120.423 120.570 0.033 0.000 2.202 38 I HA -0.282 3.888 4.170 0.000 0.000 0.242 38 I C 1.871 178.034 176.117 0.077 0.000 1.091 38 I CA 1.386 62.707 61.300 0.036 0.000 1.368 38 I CB -0.297 37.705 38.000 0.004 0.000 1.058 38 I HN 0.253 nan 8.210 nan 0.000 0.410 39 D N 0.075 120.507 120.400 0.053 0.000 2.277 39 D HA -0.160 4.480 4.640 0.000 0.000 0.208 39 D C 2.004 178.333 176.300 0.049 0.000 0.962 39 D CA 0.657 54.685 54.000 0.047 0.000 0.865 39 D CB -0.116 40.701 40.800 0.028 0.000 0.939 39 D HN 0.389 nan 8.370 nan 0.000 0.510 40 E N 0.189 120.424 120.200 0.058 0.000 2.230 40 E HA -0.129 4.221 4.350 0.000 0.000 0.192 40 E C 0.222 176.856 176.600 0.056 0.000 0.987 40 E CA -0.024 56.403 56.400 0.046 0.000 0.841 40 E CB 0.088 29.812 29.700 0.040 0.000 0.783 40 E HN 0.300 nan 8.360 nan 0.000 0.481 41 H N 1.815 120.889 119.070 0.006 0.000 2.897 41 H HA 0.042 4.598 4.556 0.000 0.000 0.347 41 H C -0.458 174.874 175.328 0.007 0.000 1.068 41 H CA 0.596 56.650 56.048 0.009 0.000 1.426 41 H CB 0.390 30.158 29.762 0.010 0.000 1.410 41 H HN 0.098 nan 8.280 nan 0.000 0.597 42 N N 5.046 123.405 118.700 -0.569 0.000 2.371 42 N HA 0.182 4.922 4.740 0.000 0.000 0.291 42 N C -2.766 172.499 175.510 -0.408 0.000 1.053 42 N CA -2.050 50.805 53.050 -0.325 0.000 0.870 42 N CB 2.092 40.481 38.487 -0.162 0.000 1.503 42 N HN 0.363 nan 8.380 nan 0.000 0.485 43 P HA 0.075 nan 4.420 nan 0.000 0.255 43 P C 0.803 178.088 177.300 -0.025 0.000 1.248 43 P CA 0.344 63.432 63.100 -0.020 0.000 0.807 43 P CB 0.371 32.131 31.700 0.100 0.000 1.150 44 E N 1.199 121.373 120.200 -0.042 0.000 2.160 44 E HA -0.136 4.214 4.350 0.000 0.000 0.195 44 E C -0.834 175.743 176.600 -0.039 0.000 0.991 44 E CA 1.075 57.459 56.400 -0.028 0.000 0.810 44 E CB -2.039 27.646 29.700 -0.025 0.000 0.742 44 E HN 0.272 nan 8.360 nan 0.000 0.466 45 P HA -0.068 nan 4.420 nan 0.000 0.218 45 P C 1.400 178.665 177.300 -0.058 0.000 1.152 45 P CA 0.955 64.013 63.100 -0.071 0.000 0.826 45 P CB -0.006 31.645 31.700 -0.082 0.000 0.790 46 L N -1.625 119.578 121.223 -0.033 0.000 2.313 46 L HA 0.010 4.350 4.340 0.000 0.000 0.214 46 L C 2.231 179.105 176.870 0.006 0.000 1.119 46 L CA 0.757 55.592 54.840 -0.009 0.000 0.809 46 L CB -0.629 41.446 42.059 0.027 0.000 0.933 46 L HN -0.044 nan 8.230 nan 0.000 0.449 47 L N -0.552 120.678 121.223 0.012 0.000 2.375 47 L HA -0.068 4.272 4.340 0.000 0.000 0.215 47 L C 2.408 179.305 176.870 0.045 0.000 1.108 47 L CA 0.246 55.105 54.840 0.032 0.000 0.830 47 L CB -0.168 41.912 42.059 0.035 0.000 0.959 47 L HN 0.137 nan 8.230 nan 0.000 0.457 48 K N 0.916 121.325 120.400 0.014 0.000 2.013 48 K HA -0.242 4.078 4.320 0.000 0.000 0.225 48 K C 1.951 178.572 176.600 0.035 0.000 1.056 48 K CA 2.187 58.477 56.287 0.006 0.000 0.971 48 K CB -0.846 31.595 32.500 -0.097 0.000 0.731 48 K HN 0.295 nan 8.250 nan 0.000 0.450 49 G N -0.590 108.189 108.800 -0.034 0.000 2.450 49 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 49 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 49 G C 1.488 176.534 174.900 0.243 0.000 1.130 49 G CA 1.169 46.278 45.100 0.015 0.000 0.760 49 G HN 0.236 nan 8.290 nan 0.000 0.557 50 V N 1.037 121.050 119.914 0.165 0.000 2.358 50 V HA -0.094 4.026 4.120 0.000 0.000 0.246 50 V C 3.436 179.662 176.094 0.220 0.000 1.047 50 V CA 2.563 64.960 62.300 0.163 0.000 1.035 50 V CB -1.008 30.859 31.823 0.074 0.000 0.658 50 V HN 0.542 nan 8.190 nan 0.000 0.452 51 R N -1.029 119.588 120.500 0.194 0.000 2.092 51 R HA -0.186 4.154 4.340 0.000 0.000 0.231 51 R C 2.066 178.479 176.300 0.188 0.000 1.119 51 R CA 1.998 58.198 56.100 0.167 0.000 0.970 51 R CB -1.520 28.864 30.300 0.140 0.000 0.864 51 R HN 0.632 nan 8.270 nan 0.000 0.440 52 Y N -0.923 119.448 120.300 0.118 0.000 2.200 52 Y HA -0.091 4.459 4.550 0.000 0.000 0.290 52 Y C 2.252 178.314 175.900 0.270 0.000 1.137 52 Y CA 1.230 59.419 58.100 0.149 0.000 1.163 52 Y CB -0.654 37.840 38.460 0.056 0.000 0.988 52 Y HN 0.449 nan 8.280 nan 0.000 0.518 53 Y N -0.481 120.072 120.300 0.422 0.000 2.384 53 Y HA -0.252 4.298 4.550 0.000 0.000 0.289 53 Y C 1.658 177.616 175.900 0.097 0.000 1.152 53 Y CA 1.210 59.463 58.100 0.254 0.000 1.258 53 Y CB -0.038 38.537 38.460 0.192 0.000 0.979 53 Y HN 0.018 nan 8.280 nan 0.000 0.549 54 M N -1.168 118.567 119.600 0.224 0.000 2.383 54 M HA 0.117 4.597 4.480 0.000 0.000 0.247 54 M C 0.454 176.744 176.300 -0.017 0.000 1.117 54 M CA 0.103 55.462 55.300 0.098 0.000 0.995 54 M CB -1.222 31.448 32.600 0.115 0.000 1.480 54 M HN 0.317 nan 8.290 nan 0.000 0.485 55 C N 3.338 122.606 119.300 -0.055 0.000 4.209 55 C HA -0.115 4.345 4.460 0.000 0.000 0.305 55 C C 0.210 175.111 174.990 -0.147 0.000 1.339 55 C CA 0.337 59.276 59.018 -0.133 0.000 2.062 55 C CB -2.556 25.095 27.740 -0.149 0.000 1.307 55 C HN 0.507 nan 8.230 nan 0.000 0.706 56 E N 0.648 120.749 120.200 -0.165 0.000 2.751 56 E HA 0.251 4.601 4.350 0.000 0.000 0.219 56 E C -0.200 176.194 176.600 -0.343 0.000 1.060 56 E CA -0.230 56.069 56.400 -0.168 0.000 0.893 56 E CB 0.613 30.272 29.700 -0.069 0.000 1.300 56 E HN 0.615 nan 8.360 nan 0.000 0.433 57 N N 1.182 119.603 118.700 -0.466 0.000 2.495 57 N HA 0.083 4.823 4.740 0.000 0.000 0.280 57 N C 0.622 175.972 175.510 -0.266 0.000 1.168 57 N CA -0.573 52.006 53.050 -0.786 0.000 0.978 57 N CB 0.754 38.798 38.487 -0.738 0.000 1.191 57 N HN 0.055 nan 8.380 nan 0.000 0.497 58 D N 0.269 120.638 120.400 -0.053 0.000 2.315 58 D HA -0.134 4.506 4.640 0.000 0.000 0.211 58 D C 1.444 177.763 176.300 0.032 0.000 0.977 58 D CA 0.514 54.554 54.000 0.067 0.000 0.894 58 D CB 0.022 40.919 40.800 0.161 0.000 0.910 58 D HN 0.500 nan 8.370 nan 0.000 0.490 59 I N 0.824 121.401 120.570 0.011 0.000 2.676 59 I HA -0.170 4.000 4.170 0.000 0.000 0.259 59 I C 1.284 177.398 176.117 -0.005 0.000 1.194 59 I CA 0.933 62.246 61.300 0.022 0.000 1.473 59 I CB 0.134 38.161 38.000 0.046 0.000 1.096 59 I HN -0.103 nan 8.210 nan 0.000 0.443 60 E N 1.139 121.318 120.200 -0.035 0.000 2.401 60 E HA -0.205 4.145 4.350 0.000 0.000 0.199 60 E C 1.560 178.151 176.600 -0.015 0.000 1.023 60 E CA 0.753 57.133 56.400 -0.035 0.000 0.859 60 E CB -0.130 29.538 29.700 -0.054 0.000 0.780 60 E HN 0.581 nan 8.360 nan 0.000 0.523 61 K N 0.990 121.388 120.400 -0.002 0.000 2.426 61 K HA 0.036 4.356 4.320 0.000 0.000 0.193 61 K C 0.992 177.598 176.600 0.010 0.000 1.028 61 K CA -0.074 56.216 56.287 0.005 0.000 1.047 61 K CB 0.231 32.739 32.500 0.014 0.000 0.821 61 K HN -0.074 nan 8.250 nan 0.000 0.513 62 K N 2.076 122.484 120.400 0.012 0.000 2.489 62 K HA -0.016 4.304 4.320 0.000 0.000 0.278 62 K C -0.506 176.100 176.600 0.011 0.000 1.000 62 K CA 0.371 56.668 56.287 0.017 0.000 1.012 62 K CB 0.504 33.018 32.500 0.023 0.000 0.903 62 K HN -0.116 nan 8.250 nan 0.000 0.485 63 R N 3.782 124.289 120.500 0.012 0.000 2.651 63 R HA 0.261 4.601 4.340 0.000 0.000 0.278 63 R C -0.897 175.411 176.300 0.013 0.000 1.010 63 R CA -0.871 55.234 56.100 0.009 0.000 0.896 63 R CB 1.658 31.960 30.300 0.004 0.000 1.211 63 R HN 0.693 nan 8.270 nan 0.000 0.456 64 R N 1.045 121.554 120.500 0.015 0.000 2.196 64 R HA 0.227 4.567 4.340 0.000 0.000 0.340 64 R C 0.618 176.938 176.300 0.034 0.000 1.043 64 R CA -0.145 55.968 56.100 0.022 0.000 0.883 64 R CB 1.070 31.380 30.300 0.018 0.000 1.078 64 R HN 0.698 nan 8.270 nan 0.000 0.462 65 T N 0.384 114.959 114.554 0.034 0.000 2.889 65 T HA 0.621 4.971 4.350 0.000 0.000 0.278 65 T C -0.562 174.211 174.700 0.122 0.000 0.995 65 T CA -0.580 61.538 62.100 0.031 0.000 0.966 65 T CB 1.239 70.049 68.868 -0.095 0.000 1.237 65 T HN 0.643 nan 8.240 nan 0.000 0.591 66 Y N -1.995 118.183 120.300 -0.204 0.000 2.779 66 Y HA 0.622 5.172 4.550 0.000 0.000 0.340 66 Y C -2.531 173.197 175.900 -0.287 0.000 1.252 66 Y CA -1.813 56.208 58.100 -0.130 0.000 1.072 66 Y CB 0.785 39.229 38.460 -0.028 0.000 1.343 66 Y HN 0.686 nan 8.280 nan 0.000 0.450 67 Y N 1.866 121.952 120.300 -0.357 0.000 2.352 67 Y HA 0.372 4.922 4.550 0.000 0.000 0.339 67 Y C 0.223 175.839 175.900 -0.474 0.000 0.992 67 Y CA -0.477 57.378 58.100 -0.407 0.000 1.100 67 Y CB 1.598 39.965 38.460 -0.154 0.000 1.192 67 Y HN 0.794 nan 8.280 nan 0.000 0.458 68 D N 1.075 121.295 120.400 -0.301 0.000 2.289 68 D HA 0.263 4.903 4.640 0.000 0.000 0.266 68 D C 1.313 177.601 176.300 -0.020 0.000 1.243 68 D CA 0.888 54.786 54.000 -0.171 0.000 1.019 68 D CB 0.650 41.370 40.800 -0.134 0.000 1.126 68 D HN 0.618 nan 8.370 nan 0.000 0.541 69 A N -0.192 122.628 122.820 0.001 0.000 1.829 69 A HA 0.029 4.349 4.320 0.000 0.000 0.216 69 A C 1.518 179.108 177.584 0.010 0.000 1.207 69 A CA 2.101 54.148 52.037 0.015 0.000 0.622 69 A CB -1.257 17.753 19.000 0.015 0.000 0.846 69 A HN 0.492 nan 8.150 nan 0.000 0.447 70 A N -0.828 121.995 122.820 0.006 0.000 3.202 70 A HA 0.475 4.795 4.320 0.000 0.000 0.258 70 A C 1.256 178.852 177.584 0.019 0.000 1.572 70 A CA 0.559 52.600 52.037 0.005 0.000 1.241 70 A CB -1.659 17.343 19.000 0.003 0.000 1.127 70 A HN 2.135 nan 8.150 nan 0.000 0.648 71 G N -0.003 108.820 108.800 0.038 0.000 2.356 71 G HA2 -0.303 3.657 3.960 0.000 0.000 0.296 71 G HA3 -0.303 3.657 3.960 0.000 0.000 0.296 71 G C 0.168 175.194 174.900 0.211 0.000 1.022 71 G CA 0.747 45.922 45.100 0.125 0.000 0.961 71 G HN 0.895 nan 8.290 nan 0.000 0.510 72 Q N -0.327 119.516 119.800 0.072 0.000 2.361 72 Q HA 0.415 4.755 4.340 0.000 0.000 0.250 72 Q C 0.717 176.604 176.000 -0.188 0.000 1.023 72 Q CA -0.476 55.314 55.803 -0.020 0.000 0.915 72 Q CB 0.381 29.087 28.738 -0.053 0.000 1.238 72 Q HN 0.563 nan 8.270 nan 0.000 0.451 73 Q N 3.924 123.574 119.800 -0.250 0.000 2.263 73 Q HA 0.206 4.546 4.340 0.000 0.000 0.289 73 Q C -1.477 174.304 176.000 -0.365 0.000 1.061 73 Q CA 0.393 55.845 55.803 -0.585 0.000 0.927 73 Q CB 0.441 28.911 28.738 -0.445 0.000 1.154 73 Q HN 0.683 nan 8.270 nan 0.000 0.378 74 L N 4.064 125.046 121.223 -0.401 0.000 2.482 74 L HA 0.432 4.772 4.340 0.000 0.000 0.263 74 L C -0.972 175.925 176.870 0.046 0.000 0.957 74 L CA -1.034 53.706 54.840 -0.167 0.000 0.836 74 L CB 2.237 44.174 42.059 -0.204 0.000 1.324 74 L HN 0.446 nan 8.230 nan 0.000 0.406 75 V N 2.777 122.731 119.914 0.066 0.000 2.843 75 V HA 0.097 4.217 4.120 0.000 0.000 0.305 75 V C -0.352 175.829 176.094 0.146 0.000 1.065 75 V CA 0.019 62.371 62.300 0.087 0.000 1.116 75 V CB 1.154 32.999 31.823 0.036 0.000 0.968 75 V HN 0.771 nan 8.190 nan 0.000 0.487 76 D N 2.675 123.112 120.400 0.060 0.000 2.471 76 D HA 0.262 4.902 4.640 0.000 0.000 0.245 76 D C 0.540 176.794 176.300 -0.077 0.000 1.116 76 D CA 0.160 54.114 54.000 -0.077 0.000 0.853 76 D CB 1.468 42.030 40.800 -0.397 0.000 1.123 76 D HN 0.575 nan 8.370 nan 0.000 0.540 77 D N 2.002 122.368 120.400 -0.058 0.000 2.357 77 D HA -0.190 4.450 4.640 0.000 0.000 0.216 77 D C 1.520 177.787 176.300 -0.054 0.000 0.973 77 D CA 1.785 55.760 54.000 -0.043 0.000 0.912 77 D CB -0.439 40.343 40.800 -0.029 0.000 0.900 77 D HN 0.511 nan 8.370 nan 0.000 0.501 78 T N -0.411 114.090 114.554 -0.089 0.000 2.746 78 T HA 0.005 4.355 4.350 0.000 0.000 0.267 78 T C 0.938 175.606 174.700 -0.053 0.000 1.039 78 T CA 1.115 63.166 62.100 -0.082 0.000 1.142 78 T CB -0.030 68.764 68.868 -0.124 0.000 0.866 78 T HN 0.489 nan 8.240 nan 0.000 0.444 79 K N 1.739 122.110 120.400 -0.049 0.000 2.207 79 K HA 0.406 4.726 4.320 0.000 0.000 0.255 79 K C -0.531 176.062 176.600 -0.012 0.000 0.941 79 K CA -0.488 55.783 56.287 -0.026 0.000 0.825 79 K CB 1.688 34.174 32.500 -0.024 0.000 1.119 79 K HN 0.001 nan 8.250 nan 0.000 0.430 80 T N 1.293 115.847 114.554 -0.000 0.000 2.916 80 T HA 0.016 4.366 4.350 0.000 0.000 0.303 80 T C 0.200 174.906 174.700 0.009 0.000 1.025 80 T CA -0.310 61.793 62.100 0.005 0.000 1.142 80 T CB 0.169 69.045 68.868 0.014 0.000 0.947 80 T HN 0.530 nan 8.240 nan 0.000 0.544 81 N N 2.894 121.597 118.700 0.006 0.000 2.976 81 N HA 0.054 4.794 4.740 0.000 0.000 0.255 81 N C -0.398 175.116 175.510 0.007 0.000 1.312 81 N CA -0.467 52.588 53.050 0.008 0.000 0.897 81 N CB 0.201 38.691 38.487 0.005 0.000 1.184 81 N HN 0.575 nan 8.380 nan 0.000 0.497 82 N N 2.183 120.891 118.700 0.013 0.000 2.483 82 N HA 0.042 4.782 4.740 0.000 0.000 0.264 82 N C -0.833 174.681 175.510 0.007 0.000 1.197 82 N CA 0.216 53.270 53.050 0.008 0.000 0.927 82 N CB 0.498 38.996 38.487 0.018 0.000 1.065 82 N HN 0.556 nan 8.380 nan 0.000 0.461 83 R N 1.876 122.370 120.500 -0.009 0.000 2.625 83 R HA 0.250 4.590 4.340 0.000 0.000 0.286 83 R C -1.444 174.833 176.300 -0.038 0.000 1.406 83 R CA -0.687 55.407 56.100 -0.010 0.000 1.052 83 R CB -0.129 30.166 30.300 -0.008 0.000 1.203 83 R HN 0.261 nan 8.270 nan 0.000 0.502 84 T N 2.257 116.791 114.554 -0.034 0.000 2.744 84 T HA 0.277 4.627 4.350 0.000 0.000 0.291 84 T C 0.094 174.716 174.700 -0.130 0.000 0.957 84 T CA -0.394 61.636 62.100 -0.117 0.000 1.002 84 T CB 1.174 69.963 68.868 -0.132 0.000 0.919 84 T HN 0.613 nan 8.240 nan 0.000 0.468 85 S N 3.312 118.885 115.700 -0.212 0.000 2.449 85 S HA 0.458 4.928 4.470 0.000 0.000 0.310 85 S C -0.624 173.809 174.600 -0.278 0.000 1.096 85 S CA -1.061 57.041 58.200 -0.163 0.000 1.095 85 S CB 0.786 63.880 63.200 -0.177 0.000 1.007 85 S HN 0.658 nan 8.310 nan 0.000 0.474 86 H N 1.612 120.625 119.070 -0.095 0.000 2.467 86 H HA 0.432 4.988 4.556 0.000 0.000 0.331 86 H C 0.552 175.703 175.328 -0.294 0.000 1.120 86 H CA -0.338 55.560 56.048 -0.251 0.000 1.270 86 H CB 1.760 31.320 29.762 -0.337 0.000 1.466 86 H HN 0.879 nan 8.280 nan 0.000 0.504 87 A N 3.134 125.746 122.820 -0.346 0.000 2.346 87 A HA 0.002 4.322 4.320 0.000 0.000 0.242 87 A C 1.341 178.716 177.584 -0.349 0.000 1.323 87 A CA -0.465 51.383 52.037 -0.314 0.000 0.940 87 A CB -0.790 18.003 19.000 -0.344 0.000 0.943 87 A HN 0.819 nan 8.150 nan 0.000 0.501 88 W N -1.320 119.837 121.300 -0.239 0.000 2.333 88 W HA -0.251 4.409 4.660 0.000 0.000 0.316 88 W C 2.272 178.415 176.519 -0.628 0.000 1.215 88 W CA 1.601 58.608 57.345 -0.564 0.000 1.278 88 W CB -0.303 28.907 29.460 -0.417 0.000 1.154 88 W HN 0.743 nan 8.180 nan 0.000 0.486 89 H N 0.949 120.076 119.070 0.095 0.000 2.353 89 H HA -0.190 4.366 4.556 0.000 0.000 0.300 89 H C 2.085 177.474 175.328 0.101 0.000 1.090 89 H CA 2.439 58.658 56.048 0.286 0.000 1.327 89 H CB -0.366 29.677 29.762 0.468 0.000 1.383 89 H HN 0.050 nan 8.280 nan 0.000 0.508 90 K N -0.413 119.853 120.400 -0.222 0.000 2.152 90 K HA -0.134 4.186 4.320 0.000 0.000 0.206 90 K C 2.089 178.448 176.600 -0.401 0.000 1.048 90 K CA 1.378 57.302 56.287 -0.605 0.000 0.933 90 K CB -0.245 31.756 32.500 -0.831 0.000 0.721 90 K HN 0.325 nan 8.250 nan 0.000 0.447 91 L N 0.166 121.164 121.223 -0.376 0.000 2.044 91 L HA -0.033 4.307 4.340 0.000 0.000 0.205 91 L C 1.795 178.555 176.870 -0.183 0.000 1.075 91 L CA 1.460 56.103 54.840 -0.328 0.000 0.747 91 L CB -0.358 41.429 42.059 -0.453 0.000 0.903 91 L HN 0.114 nan 8.230 nan 0.000 0.435 92 F N -1.318 118.590 119.950 -0.069 0.000 2.113 92 F HA -0.138 4.389 4.527 0.000 0.000 0.297 92 F C 2.439 178.221 175.800 -0.029 0.000 1.103 92 F CA 1.192 59.147 58.000 -0.075 0.000 1.248 92 F CB -1.482 37.442 39.000 -0.127 0.000 0.999 92 F HN -0.154 nan 8.300 nan 0.000 0.475 93 V N 0.250 120.243 119.914 0.132 0.000 2.255 93 V HA -0.304 3.816 4.120 0.000 0.000 0.247 93 V C 2.155 178.327 176.094 0.129 0.000 1.051 93 V CA 2.239 64.606 62.300 0.111 0.000 1.018 93 V CB -0.618 31.248 31.823 0.072 0.000 0.641 93 V HN 0.187 nan 8.190 nan 0.000 0.445 94 D N -0.690 119.783 120.400 0.121 0.000 2.133 94 D HA -0.229 4.411 4.640 0.000 0.000 0.195 94 D C 2.207 178.564 176.300 0.094 0.000 0.997 94 D CA 1.628 55.691 54.000 0.106 0.000 0.840 94 D CB -0.227 40.602 40.800 0.048 0.000 0.947 94 D HN 0.547 nan 8.370 nan 0.000 0.452 95 Q N 0.316 120.169 119.800 0.087 0.000 2.084 95 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 95 Q C 2.084 178.152 176.000 0.113 0.000 0.978 95 Q CA 1.666 57.522 55.803 0.088 0.000 0.844 95 Q CB 0.051 28.835 28.738 0.076 0.000 0.898 95 Q HN 0.167 nan 8.270 nan 0.000 0.426 96 K N -0.543 119.926 120.400 0.115 0.000 2.002 96 K HA -0.121 4.199 4.320 0.000 0.000 0.209 96 K C 1.935 178.632 176.600 0.161 0.000 1.048 96 K CA 1.973 58.342 56.287 0.136 0.000 0.930 96 K CB -0.282 32.285 32.500 0.112 0.000 0.714 96 K HN 0.130 nan 8.250 nan 0.000 0.438 97 T N 0.925 115.550 114.554 0.119 0.000 2.607 97 T HA -0.260 4.090 4.350 0.000 0.000 0.267 97 T C 1.865 176.632 174.700 0.112 0.000 1.049 97 T CA 1.930 64.085 62.100 0.091 0.000 1.162 97 T CB -0.528 68.381 68.868 0.068 0.000 0.863 97 T HN 0.399 nan 8.240 nan 0.000 0.424 98 Q N -0.129 119.747 119.800 0.127 0.000 2.181 98 Q HA -0.150 4.190 4.340 0.000 0.000 0.205 98 Q C 1.913 178.025 176.000 0.186 0.000 0.980 98 Q CA 1.457 57.339 55.803 0.132 0.000 0.862 98 Q CB -0.608 28.206 28.738 0.127 0.000 0.905 98 Q HN 0.676 nan 8.270 nan 0.000 0.429 99 Y N -0.380 119.966 120.300 0.076 0.000 2.220 99 Y HA -0.045 4.505 4.550 0.000 0.000 0.291 99 Y C 1.487 177.440 175.900 0.089 0.000 1.129 99 Y CA 1.453 59.608 58.100 0.091 0.000 1.161 99 Y CB 0.062 38.583 38.460 0.102 0.000 0.997 99 Y HN 0.158 nan 8.280 nan 0.000 0.522 100 L N -1.935 119.365 121.223 0.128 0.000 2.168 100 L HA -0.041 4.299 4.340 0.000 0.000 0.203 100 L C 1.585 178.541 176.870 0.144 0.000 1.078 100 L CA 0.737 55.630 54.840 0.088 0.000 0.780 100 L CB -0.164 41.956 42.059 0.103 0.000 0.939 100 L HN -0.063 nan 8.230 nan 0.000 0.451 101 V N -1.057 118.915 119.914 0.097 0.000 3.432 101 V HA 0.208 4.328 4.120 0.000 0.000 0.298 101 V C 2.091 178.198 176.094 0.021 0.000 1.464 101 V CA 0.664 62.996 62.300 0.053 0.000 1.046 101 V CB 0.374 32.208 31.823 0.019 0.000 0.887 101 V HN 0.390 nan 8.190 nan 0.000 0.441 102 G N 0.571 109.396 108.800 0.041 0.000 2.529 102 G HA2 -0.178 3.782 3.960 0.000 0.000 0.219 102 G HA3 -0.178 3.782 3.960 0.000 0.000 0.219 102 G C 0.674 175.585 174.900 0.018 0.000 1.177 102 G CA 0.661 45.784 45.100 0.038 0.000 0.773 102 G HN 0.468 nan 8.290 nan 0.000 0.573 103 E N 1.636 121.838 120.200 0.004 0.000 2.259 103 E HA 0.272 4.622 4.350 0.000 0.000 0.281 103 E C -2.204 174.373 176.600 -0.038 0.000 1.037 103 E CA -2.143 54.248 56.400 -0.015 0.000 0.854 103 E CB 1.066 30.748 29.700 -0.029 0.000 1.051 103 E HN 0.105 nan 8.360 nan 0.000 0.409 104 P HA -0.063 nan 4.420 nan 0.000 0.265 104 P C -0.389 176.834 177.300 -0.128 0.000 1.187 104 P CA -0.003 63.080 63.100 -0.030 0.000 0.766 104 P CB 0.445 32.158 31.700 0.022 0.000 0.820 105 V N 3.448 123.242 119.914 -0.200 0.000 2.655 105 V HA 0.101 4.221 4.120 0.000 0.000 0.300 105 V C 0.759 176.461 176.094 -0.654 0.000 1.044 105 V CA 0.451 62.439 62.300 -0.519 0.000 1.095 105 V CB 0.204 31.648 31.823 -0.631 0.000 0.952 105 V HN 0.549 nan 8.190 nan 0.000 0.485 106 T N 5.329 119.458 114.554 -0.709 0.000 2.895 106 T HA 0.715 5.065 4.350 0.000 0.000 0.283 106 T C -0.687 173.529 174.700 -0.807 0.000 1.014 106 T CA -0.065 61.697 62.100 -0.563 0.000 1.037 106 T CB 0.907 69.621 68.868 -0.255 0.000 1.006 106 T HN 0.344 nan 8.240 nan 0.000 0.468 107 F N 0.887 120.784 119.950 -0.089 0.000 2.540 107 F HA 0.601 5.128 4.527 0.000 0.000 0.317 107 F C 0.458 176.206 175.800 -0.087 0.000 1.104 107 F CA -0.861 57.071 58.000 -0.113 0.000 0.913 107 F CB 2.275 41.165 39.000 -0.183 0.000 1.170 107 F HN 0.377 nan 8.300 nan 0.000 0.450 108 T N 0.946 115.554 114.554 0.091 0.000 2.921 108 T HA 0.650 5.000 4.350 0.000 0.000 0.297 108 T C -0.783 173.933 174.700 0.027 0.000 1.013 108 T CA -0.938 61.186 62.100 0.040 0.000 0.990 108 T CB 1.663 70.542 68.868 0.018 0.000 1.023 108 T HN 0.729 nan 8.240 nan 0.000 0.447 109 S N 1.083 116.789 115.700 0.009 0.000 2.671 109 S HA 0.588 5.058 4.470 0.000 0.000 0.277 109 S C -0.575 174.028 174.600 0.005 0.000 1.165 109 S CA -0.763 57.439 58.200 0.003 0.000 0.822 109 S CB 1.750 64.938 63.200 -0.020 0.000 1.150 109 S HN 0.386 nan 8.310 nan 0.000 0.479 110 D N 0.654 121.062 120.400 0.012 0.000 2.327 110 D HA 0.167 4.807 4.640 0.000 0.000 0.205 110 D C 0.104 176.414 176.300 0.018 0.000 0.989 110 D CA 0.425 54.435 54.000 0.016 0.000 0.873 110 D CB -0.090 40.723 40.800 0.022 0.000 0.955 110 D HN 0.486 nan 8.370 nan 0.000 0.515 111 N N 1.220 119.931 118.700 0.018 0.000 2.421 111 N HA -0.004 4.736 4.740 0.000 0.000 0.260 111 N C 0.725 176.227 175.510 -0.013 0.000 1.173 111 N CA 0.115 53.180 53.050 0.026 0.000 0.960 111 N CB 0.670 39.187 38.487 0.049 0.000 1.273 111 N HN -0.218 nan 8.380 nan 0.000 0.497 112 K N 1.124 121.525 120.400 0.003 0.000 2.155 112 K HA 0.032 4.352 4.320 0.000 0.000 0.203 112 K C 1.509 178.091 176.600 -0.030 0.000 1.052 112 K CA 1.179 57.457 56.287 -0.015 0.000 0.948 112 K CB -0.145 32.353 32.500 -0.004 0.000 0.728 112 K HN 0.482 nan 8.250 nan 0.000 0.448 113 T N 1.366 115.922 114.554 0.004 0.000 2.708 113 T HA -0.147 4.203 4.350 0.000 0.000 0.266 113 T C 1.662 176.338 174.700 -0.041 0.000 1.037 113 T CA 1.284 63.403 62.100 0.031 0.000 1.146 113 T CB -0.342 68.633 68.868 0.177 0.000 0.865 113 T HN 0.119 nan 8.240 nan 0.000 0.435 114 L N 1.078 122.133 121.223 -0.281 0.000 2.012 114 L HA -0.018 4.322 4.340 0.000 0.000 0.210 114 L C 2.235 178.974 176.870 -0.218 0.000 1.073 114 L CA 1.552 56.066 54.840 -0.544 0.000 0.748 114 L CB -0.948 40.679 42.059 -0.720 0.000 0.891 114 L HN 0.148 nan 8.230 nan 0.000 0.431 115 L N -0.136 120.994 121.223 -0.154 0.000 2.042 115 L HA -0.241 4.099 4.340 0.000 0.000 0.210 115 L C 2.429 179.243 176.870 -0.092 0.000 1.076 115 L CA 1.938 56.711 54.840 -0.111 0.000 0.749 115 L CB -0.670 41.349 42.059 -0.065 0.000 0.893 115 L HN 0.439 nan 8.230 nan 0.000 0.432 116 E N -1.581 118.565 120.200 -0.091 0.000 2.023 116 E HA -0.281 4.069 4.350 0.000 0.000 0.196 116 E C 2.176 178.710 176.600 -0.110 0.000 1.003 116 E CA 2.009 58.335 56.400 -0.124 0.000 0.809 116 E CB -0.417 29.166 29.700 -0.195 0.000 0.755 116 E HN 0.564 nan 8.360 nan 0.000 0.449 117 Y N 0.249 120.530 120.300 -0.033 0.000 2.207 117 Y HA -0.246 4.304 4.550 0.000 0.000 0.287 117 Y C 2.349 178.287 175.900 0.063 0.000 1.156 117 Y CA 0.762 58.909 58.100 0.078 0.000 1.182 117 Y CB -0.086 38.444 38.460 0.117 0.000 0.979 117 Y HN -0.065 nan 8.280 nan 0.000 0.521 118 V N 0.207 120.159 119.914 0.063 0.000 2.358 118 V HA -0.282 3.838 4.120 0.000 0.000 0.246 118 V C 1.961 177.877 176.094 -0.297 0.000 1.047 118 V CA 1.854 64.016 62.300 -0.231 0.000 1.035 118 V CB -0.508 31.030 31.823 -0.475 0.000 0.658 118 V HN 0.489 nan 8.190 nan 0.000 0.452 119 N N 0.199 118.794 118.700 -0.175 0.000 2.106 119 N HA -0.201 4.539 4.740 0.000 0.000 0.188 119 N C 1.944 177.421 175.510 -0.055 0.000 1.029 119 N CA 1.686 54.680 53.050 -0.094 0.000 0.848 119 N CB -0.225 38.243 38.487 -0.031 0.000 1.007 119 N HN 0.641 nan 8.380 nan 0.000 0.423 120 E N 1.437 121.617 120.200 -0.033 0.000 2.114 120 E HA -0.196 4.154 4.350 0.000 0.000 0.199 120 E C 1.956 178.569 176.600 0.022 0.000 1.008 120 E CA 1.148 57.553 56.400 0.009 0.000 0.810 120 E CB -0.415 29.304 29.700 0.032 0.000 0.739 120 E HN 0.314 nan 8.360 nan 0.000 0.456 121 L N -0.361 120.842 121.223 -0.034 0.000 2.095 121 L HA 0.257 4.598 4.340 0.000 0.000 0.204 121 L C 0.823 177.638 176.870 -0.093 0.000 1.080 121 L CA 1.667 56.466 54.840 -0.067 0.000 0.759 121 L CB -0.182 41.672 42.059 -0.342 0.000 0.914 121 L HN 0.136 nan 8.230 nan 0.000 0.439 122 A N -0.886 121.791 122.820 -0.238 0.000 2.842 122 A HA 0.548 4.869 4.320 0.000 0.000 0.339 122 A C -0.428 177.125 177.584 -0.051 0.000 1.177 122 A CA -0.160 51.624 52.037 -0.422 0.000 0.797 122 A CB 0.036 18.309 19.000 -1.212 0.000 1.094 122 A HN 0.364 nan 8.150 nan 0.000 0.474 123 D N -0.208 120.277 120.400 0.141 0.000 2.601 123 D HA 0.081 4.721 4.640 0.000 0.000 0.350 123 D C 0.351 176.757 176.300 0.176 0.000 1.386 123 D CA 0.392 54.508 54.000 0.194 0.000 0.929 123 D CB 0.729 41.605 40.800 0.127 0.000 1.456 123 D HN 0.417 nan 8.370 nan 0.000 0.430 124 D N -0.998 119.516 120.400 0.190 0.000 2.548 124 D HA -0.020 4.620 4.640 0.000 0.000 0.223 124 D C 0.695 177.082 176.300 0.144 0.000 1.346 124 D CA 0.078 54.162 54.000 0.141 0.000 1.318 124 D CB 0.664 41.522 40.800 0.096 0.000 1.669 124 D HN -0.093 nan 8.370 nan 0.000 0.416 125 D N 0.509 121.007 120.400 0.164 0.000 2.194 125 D HA -0.058 4.582 4.640 0.000 0.000 0.204 125 D C 1.864 178.287 176.300 0.205 0.000 0.964 125 D CA 0.301 54.387 54.000 0.143 0.000 0.846 125 D CB -0.112 40.754 40.800 0.110 0.000 0.962 125 D HN 0.186 nan 8.370 nan 0.000 0.490 126 F N 2.544 122.573 119.950 0.132 0.000 2.091 126 F HA -0.236 4.291 4.527 0.000 0.000 0.299 126 F C 1.609 177.443 175.800 0.056 0.000 1.103 126 F CA 1.589 59.641 58.000 0.087 0.000 1.228 126 F CB -0.056 38.961 39.000 0.028 0.000 0.984 126 F HN -0.191 nan 8.300 nan 0.000 0.477 127 D N 0.500 120.956 120.400 0.093 0.000 2.092 127 D HA -0.203 4.437 4.640 0.000 0.000 0.193 127 D C 1.875 178.130 176.300 -0.075 0.000 0.994 127 D CA 1.769 55.754 54.000 -0.024 0.000 0.828 127 D CB -0.837 40.012 40.800 0.082 0.000 0.963 127 D HN 0.388 nan 8.370 nan 0.000 0.450 128 D N 0.242 120.636 120.400 -0.010 0.000 2.218 128 D HA -0.100 4.540 4.640 0.000 0.000 0.204 128 D C 2.082 178.368 176.300 -0.024 0.000 0.976 128 D CA 0.389 54.385 54.000 -0.007 0.000 0.853 128 D CB 0.079 40.890 40.800 0.018 0.000 0.939 128 D HN 0.214 nan 8.370 nan 0.000 0.481 129 I N 0.646 121.193 120.570 -0.039 0.000 2.277 129 I HA -0.123 4.047 4.170 0.000 0.000 0.243 129 I C 2.406 178.519 176.117 -0.006 0.000 1.094 129 I CA 0.358 61.651 61.300 -0.011 0.000 1.393 129 I CB -0.953 37.044 38.000 -0.004 0.000 1.078 129 I HN 0.005 nan 8.210 nan 0.000 0.417 130 L N 1.453 122.576 121.223 -0.168 0.000 2.127 130 L HA -0.191 4.149 4.340 0.000 0.000 0.211 130 L C 2.154 178.910 176.870 -0.190 0.000 1.089 130 L CA 1.772 56.462 54.840 -0.249 0.000 0.757 130 L CB -0.906 40.853 42.059 -0.498 0.000 0.899 130 L HN 0.238 nan 8.230 nan 0.000 0.434 131 N N -0.334 118.293 118.700 -0.121 0.000 2.120 131 N HA -0.178 4.562 4.740 0.000 0.000 0.188 131 N C 1.611 177.084 175.510 -0.062 0.000 1.024 131 N CA 1.420 54.428 53.050 -0.069 0.000 0.852 131 N CB -0.000 38.467 38.487 -0.033 0.000 1.003 131 N HN 0.451 nan 8.380 nan 0.000 0.424 132 E N 0.029 120.201 120.200 -0.046 0.000 2.268 132 E HA -0.045 4.305 4.350 0.000 0.000 0.195 132 E C 1.635 178.198 176.600 -0.062 0.000 0.995 132 E CA 0.661 57.038 56.400 -0.039 0.000 0.836 132 E CB -0.229 29.469 29.700 -0.005 0.000 0.763 132 E HN 0.374 nan 8.360 nan 0.000 0.491 133 T N 0.735 115.230 114.554 -0.098 0.000 2.851 133 T HA -0.050 4.300 4.350 0.000 0.000 0.262 133 T C 2.164 176.725 174.700 -0.232 0.000 1.043 133 T CA 0.884 62.860 62.100 -0.206 0.000 1.140 133 T CB -0.044 68.525 68.868 -0.500 0.000 0.872 133 T HN -0.025 nan 8.240 nan 0.000 0.446 134 V N 2.094 121.884 119.914 -0.206 0.000 2.358 134 V HA -0.137 3.983 4.120 0.000 0.000 0.246 134 V C 2.539 178.587 176.094 -0.077 0.000 1.047 134 V CA 1.525 63.742 62.300 -0.137 0.000 1.035 134 V CB -0.588 31.182 31.823 -0.088 0.000 0.658 134 V HN 0.449 nan 8.190 nan 0.000 0.452 135 K N 0.667 121.021 120.400 -0.076 0.000 2.032 135 K HA -0.249 4.071 4.320 0.000 0.000 0.209 135 K C 1.944 178.464 176.600 -0.133 0.000 1.048 135 K CA 2.224 58.454 56.287 -0.095 0.000 0.927 135 K CB -0.413 32.011 32.500 -0.127 0.000 0.712 135 K HN 0.563 nan 8.250 nan 0.000 0.441 136 N N 0.805 119.427 118.700 -0.129 0.000 2.104 136 N HA -0.178 4.562 4.740 0.000 0.000 0.190 136 N C 2.050 177.518 175.510 -0.070 0.000 1.024 136 N CA 1.790 54.778 53.050 -0.103 0.000 0.853 136 N CB -0.175 38.269 38.487 -0.071 0.000 1.008 136 N HN 0.443 nan 8.380 nan 0.000 0.424 137 M N -0.156 119.397 119.600 -0.079 0.000 2.394 137 M HA 0.064 4.544 4.480 0.000 0.000 0.264 137 M C 1.408 177.700 176.300 -0.013 0.000 1.073 137 M CA 1.355 56.618 55.300 -0.060 0.000 1.111 137 M CB 0.162 32.714 32.600 -0.079 0.000 1.401 137 M HN -0.146 nan 8.290 nan 0.000 0.448 138 S N 1.090 116.795 115.700 0.009 0.000 2.446 138 S HA 0.050 4.520 4.470 0.000 0.000 0.225 138 S C 1.351 176.035 174.600 0.141 0.000 1.016 138 S CA 1.158 59.407 58.200 0.083 0.000 0.943 138 S CB -0.387 62.870 63.200 0.096 0.000 0.786 138 S HN 0.666 nan 8.310 nan 0.000 0.508 139 N N 0.817 119.570 118.700 0.088 0.000 2.290 139 N HA 0.064 4.804 4.740 0.000 0.000 0.179 139 N C 1.617 177.163 175.510 0.060 0.000 1.016 139 N CA 0.691 53.826 53.050 0.141 0.000 0.871 139 N CB 0.130 38.645 38.487 0.048 0.000 0.987 139 N HN 0.256 nan 8.380 nan 0.000 0.431 140 K N -0.878 119.531 120.400 0.014 0.000 2.308 140 K HA 0.218 4.538 4.320 0.000 0.000 0.197 140 K C 0.965 177.554 176.600 -0.019 0.000 1.049 140 K CA 0.608 56.893 56.287 -0.003 0.000 0.991 140 K CB 0.892 33.389 32.500 -0.004 0.000 0.836 140 K HN 0.208 nan 8.250 nan 0.000 0.500 141 G N 1.707 110.495 108.800 -0.019 0.000 2.213 141 G HA2 -0.243 3.717 3.960 0.000 0.000 0.226 141 G HA3 -0.243 3.717 3.960 0.000 0.000 0.226 141 G C 0.037 174.906 174.900 -0.051 0.000 0.992 141 G CA 0.090 45.176 45.100 -0.023 0.000 0.632 141 G HN 0.294 nan 8.290 nan 0.000 0.511 142 I N -0.328 120.188 120.570 -0.090 0.000 2.771 142 I HA 0.607 4.777 4.170 0.000 0.000 0.291 142 I C -2.119 173.859 176.117 -0.232 0.000 1.527 142 I CA -0.863 60.319 61.300 -0.197 0.000 1.024 142 I CB 2.117 39.948 38.000 -0.281 0.000 1.388 142 I HN 0.031 nan 8.210 nan 0.000 0.447 143 E N 5.006 125.046 120.200 -0.267 0.000 2.246 143 E HA 0.454 4.804 4.350 0.000 0.000 0.266 143 E C -2.111 174.383 176.600 -0.177 0.000 0.880 143 E CA -0.317 55.984 56.400 -0.166 0.000 0.762 143 E CB 1.239 30.899 29.700 -0.067 0.000 1.180 143 E HN 0.395 nan 8.360 nan 0.000 0.416 144 Y N 3.095 123.494 120.300 0.166 0.000 2.334 144 Y HA 0.595 5.145 4.550 0.000 0.000 0.328 144 Y C -0.242 175.889 175.900 0.386 0.000 1.130 144 Y CA -0.700 57.516 58.100 0.193 0.000 1.163 144 Y CB 1.031 39.605 38.460 0.189 0.000 1.207 144 Y HN 0.518 nan 8.280 nan 0.000 0.471 145 W N 3.649 125.184 121.300 0.393 0.000 3.127 145 W HA 0.429 5.089 4.660 0.000 0.000 0.330 145 W C -2.059 174.571 176.519 0.185 0.000 1.187 145 W CA -1.701 55.848 57.345 0.339 0.000 1.198 145 W CB 0.328 29.994 29.460 0.344 0.000 1.408 145 W HN 0.574 nan 8.180 nan 0.000 0.529 146 H N 4.907 124.123 119.070 0.245 0.000 2.481 146 H HA 0.481 5.037 4.556 0.000 0.000 0.333 146 H C -2.528 172.807 175.328 0.012 0.000 1.066 146 H CA -2.232 53.745 56.048 -0.119 0.000 1.209 146 H CB 2.497 31.796 29.762 -0.773 0.000 1.445 146 H HN 0.201 nan 8.280 nan 0.000 0.488 147 P HA 0.224 nan 4.420 nan 0.000 0.290 147 P C -1.261 175.798 177.300 -0.401 0.000 1.276 147 P CA -0.263 62.578 63.100 -0.432 0.000 0.808 147 P CB 0.642 32.160 31.700 -0.302 0.000 0.966 148 F N 0.604 120.330 119.950 -0.373 0.000 2.688 148 F HA 0.472 4.999 4.527 0.000 0.000 0.308 148 F C -1.574 174.213 175.800 -0.021 0.000 1.117 148 F CA -1.608 56.420 58.000 0.048 0.000 0.976 148 F CB 0.971 40.059 39.000 0.147 0.000 1.291 148 F HN 0.171 nan 8.300 nan 0.000 0.439 149 V N 2.787 122.733 119.914 0.053 0.000 2.488 149 V HA 0.477 4.597 4.120 0.000 0.000 0.277 149 V C 0.272 176.262 176.094 -0.174 0.000 1.046 149 V CA 0.998 63.258 62.300 -0.066 0.000 0.986 149 V CB 0.297 32.218 31.823 0.165 0.000 0.989 149 V HN 1.157 nan 8.190 nan 0.000 0.475 150 D N 3.794 124.018 120.400 -0.293 0.000 2.362 150 D HA 0.390 5.030 4.640 0.000 0.000 0.238 150 D C 1.214 177.500 176.300 -0.024 0.000 1.212 150 D CA 0.395 54.273 54.000 -0.204 0.000 0.902 150 D CB 0.405 41.088 40.800 -0.195 0.000 1.180 150 D HN 1.135 nan 8.370 nan 0.000 0.445 151 E N -1.264 118.946 120.200 0.018 0.000 2.265 151 E HA 0.127 4.477 4.350 0.000 0.000 0.196 151 E C 2.087 178.706 176.600 0.031 0.000 0.996 151 E CA 1.845 58.270 56.400 0.042 0.000 0.832 151 E CB -1.093 28.638 29.700 0.052 0.000 0.756 151 E HN 0.920 nan 8.360 nan 0.000 0.491 152 E N -0.767 119.445 120.200 0.020 0.000 2.481 152 E HA 0.369 4.719 4.350 0.000 0.000 0.195 152 E C 1.892 178.520 176.600 0.045 0.000 1.047 152 E CA 1.069 57.486 56.400 0.028 0.000 0.867 152 E CB -0.683 29.031 29.700 0.023 0.000 0.858 152 E HN 1.496 nan 8.360 nan 0.000 0.513 153 G N -0.171 108.660 108.800 0.051 0.000 2.175 153 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 153 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 153 G C 0.253 175.260 174.900 0.178 0.000 0.982 153 G CA 0.284 45.442 45.100 0.096 0.000 0.641 153 G HN 0.399 nan 8.290 nan 0.000 0.527 154 E N -0.610 119.659 120.200 0.116 0.000 2.283 154 E HA 0.560 4.910 4.350 0.000 0.000 0.267 154 E C -0.154 176.429 176.600 -0.030 0.000 1.045 154 E CA -0.945 55.540 56.400 0.143 0.000 0.884 154 E CB 0.949 30.702 29.700 0.088 0.000 1.106 154 E HN 0.149 nan 8.360 nan 0.000 0.408 155 F N 1.714 121.442 119.950 -0.369 0.000 2.443 155 F HA 0.156 4.683 4.527 0.000 0.000 0.353 155 F C 0.249 175.881 175.800 -0.279 0.000 1.101 155 F CA 0.452 58.097 58.000 -0.591 0.000 1.226 155 F CB 0.586 39.046 39.000 -0.899 0.000 1.140 155 F HN 0.164 nan 8.300 nan 0.000 0.557 156 D N 3.450 123.200 120.400 -1.084 0.000 2.583 156 D HA 0.355 4.995 4.640 0.000 0.000 0.248 156 D C -1.768 174.084 176.300 -0.746 0.000 1.209 156 D CA -0.185 53.312 54.000 -0.838 0.000 0.848 156 D CB 1.857 42.080 40.800 -0.962 0.000 1.431 156 D HN 0.426 nan 8.370 nan 0.000 0.436 157 Y N -1.167 118.928 120.300 -0.342 0.000 2.479 157 Y HA 0.726 5.276 4.550 0.000 0.000 0.338 157 Y C -1.560 174.328 175.900 -0.020 0.000 1.055 157 Y CA -1.006 56.994 58.100 -0.167 0.000 1.023 157 Y CB 1.145 39.452 38.460 -0.255 0.000 1.287 157 Y HN 0.061 nan 8.280 nan 0.000 0.447 158 V N 4.573 124.573 119.914 0.144 0.000 2.876 158 V HA 0.378 4.498 4.120 0.000 0.000 0.312 158 V C -0.285 175.965 176.094 0.260 0.000 1.085 158 V CA -1.130 61.246 62.300 0.126 0.000 0.945 158 V CB 2.555 34.475 31.823 0.161 0.000 1.017 158 V HN 0.933 nan 8.190 nan 0.000 0.428 159 I N 2.892 123.620 120.570 0.263 0.000 2.618 159 I HA 0.194 4.364 4.170 0.000 0.000 0.284 159 I C -1.015 175.368 176.117 0.443 0.000 1.146 159 I CA 0.340 61.892 61.300 0.420 0.000 1.425 159 I CB 0.292 38.476 38.000 0.307 0.000 1.383 159 I HN 0.563 nan 8.210 nan 0.000 0.562 160 F N 9.310 129.426 119.950 0.276 0.000 2.453 160 F HA 0.443 4.970 4.527 0.000 0.000 0.358 160 F C -2.068 173.850 175.800 0.197 0.000 1.129 160 F CA -2.715 55.399 58.000 0.191 0.000 1.200 160 F CB 0.409 39.528 39.000 0.199 0.000 1.431 160 F HN 0.305 nan 8.300 nan 0.000 0.503 161 P HA -0.104 nan 4.420 nan 0.000 0.257 161 P C 0.427 177.825 177.300 0.162 0.000 1.162 161 P CA 0.583 63.742 63.100 0.098 0.000 0.762 161 P CB 0.714 32.413 31.700 -0.002 0.000 0.753 162 A N 4.814 127.766 122.820 0.220 0.000 2.070 162 A HA -0.201 4.119 4.320 0.000 0.000 0.220 162 A C 1.505 179.235 177.584 0.242 0.000 1.159 162 A CA 1.515 53.754 52.037 0.336 0.000 0.656 162 A CB -0.724 18.386 19.000 0.184 0.000 0.800 162 A HN 0.597 nan 8.150 nan 0.000 0.453 163 E N 0.207 120.500 120.200 0.154 0.000 2.511 163 E HA 0.019 4.369 4.350 0.000 0.000 0.196 163 E C 0.970 177.635 176.600 0.109 0.000 1.066 163 E CA 0.967 57.466 56.400 0.165 0.000 0.871 163 E CB -0.132 29.637 29.700 0.115 0.000 0.863 163 E HN 0.743 nan 8.360 nan 0.000 0.520 164 E N -0.267 119.948 120.200 0.025 0.000 2.511 164 E HA 0.151 4.501 4.350 0.000 0.000 0.209 164 E C -0.142 176.384 176.600 -0.124 0.000 0.986 164 E CA -0.164 56.185 56.400 -0.086 0.000 0.974 164 E CB 0.408 30.035 29.700 -0.123 0.000 1.030 164 E HN 0.154 nan 8.360 nan 0.000 0.490 165 M N 0.834 120.416 119.600 -0.030 0.000 2.367 165 M HA 0.437 4.917 4.480 0.000 0.000 0.339 165 M C -0.345 175.902 176.300 -0.090 0.000 1.177 165 M CA -0.562 54.714 55.300 -0.040 0.000 1.068 165 M CB 1.002 33.602 32.600 0.000 0.000 1.602 165 M HN -0.104 nan 8.290 nan 0.000 0.457 166 I N 1.699 122.205 120.570 -0.106 0.000 2.512 166 I HA 0.464 4.634 4.170 0.000 0.000 0.287 166 I C -1.022 175.065 176.117 -0.050 0.000 1.069 166 I CA -0.567 60.703 61.300 -0.050 0.000 1.056 166 I CB 2.122 40.077 38.000 -0.075 0.000 1.229 166 I HN 0.239 nan 8.210 nan 0.000 0.429 167 V N 7.038 126.940 119.914 -0.019 0.000 2.531 167 V HA 0.591 4.711 4.120 0.000 0.000 0.301 167 V C -0.592 175.507 176.094 0.008 0.000 1.034 167 V CA -0.649 61.628 62.300 -0.038 0.000 0.865 167 V CB 2.407 34.179 31.823 -0.086 0.000 0.995 167 V HN 0.413 nan 8.190 nan 0.000 0.424 168 V N 4.817 124.734 119.914 0.004 0.000 2.733 168 V HA 0.891 5.011 4.120 0.000 0.000 0.306 168 V C -0.369 175.733 176.094 0.014 0.000 1.084 168 V CA -0.267 62.043 62.300 0.016 0.000 0.905 168 V CB 1.735 33.569 31.823 0.019 0.000 1.010 168 V HN 0.979 nan 8.190 nan 0.000 0.424 240 G N 0.402 109.332 108.800 0.217 0.000 2.611 240 G HA2 -0.062 3.898 3.960 0.000 0.000 0.208 240 G HA3 -0.062 3.898 3.960 0.000 0.000 0.208 240 G C 0.294 175.290 174.900 0.160 0.000 1.201 240 G CA 0.783 45.981 45.100 0.164 0.000 0.739 240 G HN 0.450 nan 8.290 nan 0.000 0.528 241 R N 0.284 120.891 120.500 0.179 0.000 2.607 241 R HA 1.011 5.351 4.340 0.000 0.000 0.261 241 R C 0.956 177.384 176.300 0.213 0.000 1.051 241 R CA 0.611 56.803 56.100 0.153 0.000 1.110 241 R CB -0.263 30.106 30.300 0.115 0.000 1.158 241 R HN 2.053 nan 8.270 nan 0.000 0.543 242 V N 1.361 121.384 119.914 0.182 0.000 2.694 242 V HA 0.293 4.413 4.120 0.000 0.000 0.306 242 V C -1.203 175.062 176.094 0.284 0.000 1.054 242 V CA -0.634 61.778 62.300 0.186 0.000 1.161 242 V CB 0.291 32.175 31.823 0.103 0.000 0.916 242 V HN 0.860 nan 8.190 nan 0.000 0.490 243 P HA 0.273 nan 4.420 nan 0.000 0.253 243 P C -0.378 176.971 177.300 0.082 0.000 1.459 243 P CA 0.317 63.604 63.100 0.311 0.000 0.908 243 P CB -0.467 31.474 31.700 0.400 0.000 1.470 244 I N -3.441 117.124 120.570 -0.008 0.000 2.785 244 I HA 0.565 4.735 4.170 0.000 0.000 0.302 244 I C -0.665 175.358 176.117 -0.156 0.000 1.069 244 I CA -1.921 59.324 61.300 -0.091 0.000 1.045 244 I CB 2.276 40.234 38.000 -0.071 0.000 1.236 244 I HN -0.373 nan 8.210 nan 0.000 0.429 245 I N 5.087 125.598 120.570 -0.099 0.000 2.354 245 I HA 0.415 4.585 4.170 0.000 0.000 0.286 245 I C -2.353 173.666 176.117 -0.163 0.000 1.007 245 I CA -1.899 59.282 61.300 -0.200 0.000 1.167 245 I CB 1.467 39.336 38.000 -0.218 0.000 1.320 245 I HN 0.375 nan 8.210 nan 0.000 0.458 246 P HA 0.229 nan 4.420 nan 0.000 0.281 246 P C -1.040 175.912 177.300 -0.579 0.000 1.252 246 P CA -0.130 62.863 63.100 -0.178 0.000 0.778 246 P CB 0.529 32.248 31.700 0.032 0.000 0.895 247 F N 2.451 122.202 119.950 -0.331 0.000 2.347 247 F HA 0.367 4.894 4.527 0.000 0.000 0.366 247 F C 1.138 176.782 175.800 -0.261 0.000 1.107 247 F CA -0.611 57.205 58.000 -0.306 0.000 1.058 247 F CB 1.658 40.414 39.000 -0.407 0.000 1.236 247 F HN -0.017 nan 8.300 nan 0.000 0.456 248 K N 1.883 122.253 120.400 -0.050 0.000 2.205 248 K HA 0.139 4.459 4.320 0.000 0.000 0.279 248 K C 0.629 177.218 176.600 -0.018 0.000 1.027 248 K CA -0.368 55.884 56.287 -0.058 0.000 0.932 248 K CB 1.307 33.778 32.500 -0.048 0.000 1.032 248 K HN 0.475 nan 8.250 nan 0.000 0.466 249 N N 2.077 120.766 118.700 -0.018 0.000 2.173 249 N HA -0.080 4.660 4.740 0.000 0.000 0.184 249 N C -0.121 175.404 175.510 0.024 0.000 1.025 249 N CA 1.358 54.413 53.050 0.009 0.000 0.852 249 N CB 0.366 38.867 38.487 0.023 0.000 0.998 249 N HN 0.538 nan 8.380 nan 0.000 0.427 250 N N -0.939 117.779 118.700 0.030 0.000 3.283 250 N HA 0.072 4.812 4.740 0.000 0.000 0.338 250 N C 0.439 175.960 175.510 0.019 0.000 1.517 250 N CA -0.426 52.645 53.050 0.034 0.000 0.733 250 N CB 0.125 38.665 38.487 0.088 0.000 1.797 250 N HN -0.113 nan 8.380 nan 0.000 0.637 251 E N 0.802 121.014 120.200 0.020 0.000 2.072 251 E HA -0.076 4.274 4.350 0.000 0.000 0.190 251 E C 0.713 177.327 176.600 0.023 0.000 0.982 251 E CA 1.478 57.887 56.400 0.015 0.000 0.803 251 E CB -0.036 29.671 29.700 0.011 0.000 0.755 251 E HN 0.497 nan 8.360 nan 0.000 0.453 252 E N -0.073 120.153 120.200 0.042 0.000 2.418 252 E HA 0.027 4.377 4.350 0.000 0.000 0.197 252 E C 0.406 177.019 176.600 0.022 0.000 1.026 252 E CA 0.484 56.908 56.400 0.040 0.000 0.862 252 E CB -0.224 29.518 29.700 0.070 0.000 0.799 252 E HN 0.240 nan 8.360 nan 0.000 0.518 253 M N -0.557 119.056 119.600 0.022 0.000 2.503 253 M HA -0.214 4.266 4.480 0.000 0.000 0.199 253 M C -0.333 175.958 176.300 -0.015 0.000 0.466 253 M CA 0.165 55.465 55.300 0.000 0.000 0.510 253 M CB -2.144 30.452 32.600 -0.007 0.000 1.858 253 M HN 0.006 nan 8.290 nan 0.000 0.799 254 V N -2.642 117.263 119.914 -0.014 0.000 2.863 254 V HA 0.666 4.786 4.120 0.000 0.000 0.307 254 V C 0.926 176.986 176.094 -0.057 0.000 1.061 254 V CA -0.553 61.697 62.300 -0.084 0.000 1.024 254 V CB 1.785 33.486 31.823 -0.204 0.000 1.049 254 V HN 0.352 nan 8.190 nan 0.000 0.471 255 S N 0.480 116.110 115.700 -0.116 0.000 2.579 255 S HA 0.075 4.545 4.470 0.000 0.000 0.275 255 S C 0.836 175.396 174.600 -0.066 0.000 1.345 255 S CA 0.268 58.428 58.200 -0.067 0.000 1.031 255 S CB 0.473 63.602 63.200 -0.117 0.000 0.892 255 S HN 0.915 nan 8.310 nan 0.000 0.529 256 D N 1.909 122.379 120.400 0.116 0.000 2.149 256 D HA -0.119 4.521 4.640 0.000 0.000 0.198 256 D C 1.703 177.891 176.300 -0.187 0.000 0.990 256 D CA 1.053 55.195 54.000 0.238 0.000 0.839 256 D CB -0.225 40.811 40.800 0.394 0.000 0.948 256 D HN 0.461 nan 8.370 nan 0.000 0.460 257 L N 0.826 121.793 121.223 -0.425 0.000 2.270 257 L HA -0.232 4.108 4.340 0.000 0.000 0.217 257 L C 1.796 178.095 176.870 -0.952 0.000 1.107 257 L CA 1.570 55.814 54.840 -0.994 0.000 0.772 257 L CB -0.287 41.217 42.059 -0.925 0.000 0.902 257 L HN -0.142 nan 8.230 nan 0.000 0.439 258 K N -0.551 119.366 120.400 -0.805 0.000 2.209 258 K HA -0.136 4.184 4.320 0.000 0.000 0.204 258 K C 1.428 177.538 176.600 -0.815 0.000 1.048 258 K CA 1.808 57.577 56.287 -0.864 0.000 0.940 258 K CB -0.376 31.481 32.500 -1.072 0.000 0.729 258 K HN 0.460 nan 8.250 nan 0.000 0.451 259 F N -0.841 118.903 119.950 -0.344 0.000 2.776 259 F HA 0.140 4.667 4.527 0.000 0.000 0.300 259 F C 0.571 176.324 175.800 -0.077 0.000 1.116 259 F CA -0.230 57.670 58.000 -0.167 0.000 1.375 259 F CB 0.168 39.123 39.000 -0.074 0.000 1.109 259 F HN 0.099 nan 8.300 nan 0.000 0.585 260 Y N -2.414 117.900 120.300 0.023 0.000 2.791 260 Y HA 0.404 4.954 4.550 0.000 0.000 0.263 260 Y C 1.377 177.255 175.900 -0.038 0.000 1.089 260 Y CA -1.262 56.833 58.100 -0.009 0.000 1.253 260 Y CB -1.110 37.340 38.460 -0.016 0.000 1.360 260 Y HN -0.133 nan 8.280 nan 0.000 0.569 261 K N 1.353 121.637 120.400 -0.193 0.000 2.147 261 K HA -0.182 4.138 4.320 0.000 0.000 0.205 261 K C 0.650 177.237 176.600 -0.021 0.000 1.049 261 K CA 1.978 58.150 56.287 -0.193 0.000 0.936 261 K CB -0.094 32.151 32.500 -0.426 0.000 0.722 261 K HN 0.312 nan 8.250 nan 0.000 0.446 262 D N 1.045 121.438 120.400 -0.011 0.000 2.133 262 D HA -0.184 4.456 4.640 0.000 0.000 0.195 262 D C 1.941 178.297 176.300 0.094 0.000 0.997 262 D CA 1.080 55.102 54.000 0.037 0.000 0.840 262 D CB -0.100 40.712 40.800 0.020 0.000 0.947 262 D HN 0.235 nan 8.370 nan 0.000 0.452 263 L N 0.148 121.441 121.223 0.117 0.000 2.044 263 L HA -0.074 4.266 4.340 0.000 0.000 0.205 263 L C 2.579 179.570 176.870 0.201 0.000 1.075 263 L CA 0.585 55.503 54.840 0.130 0.000 0.747 263 L CB -0.343 41.764 42.059 0.080 0.000 0.903 263 L HN 0.020 nan 8.230 nan 0.000 0.435 264 I N 0.109 120.831 120.570 0.254 0.000 2.194 264 I HA -0.337 3.833 4.170 0.000 0.000 0.246 264 I C 2.144 178.491 176.117 0.383 0.000 1.093 264 I CA 1.306 62.829 61.300 0.372 0.000 1.355 264 I CB -0.436 37.861 38.000 0.494 0.000 1.046 264 I HN 0.310 nan 8.210 nan 0.000 0.413 265 D N 0.723 121.309 120.400 0.309 0.000 2.117 265 D HA -0.148 4.492 4.640 0.000 0.000 0.197 265 D C 1.928 178.359 176.300 0.219 0.000 0.987 265 D CA 1.178 55.336 54.000 0.264 0.000 0.829 265 D CB -0.432 40.486 40.800 0.196 0.000 0.961 265 D HN 0.275 nan 8.370 nan 0.000 0.460 266 N N -0.043 118.772 118.700 0.191 0.000 2.084 266 N HA -0.173 4.567 4.740 0.000 0.000 0.190 266 N C 1.724 177.341 175.510 0.178 0.000 1.030 266 N CA 0.621 53.762 53.050 0.151 0.000 0.849 266 N CB -0.671 37.888 38.487 0.119 0.000 1.012 266 N HN 0.293 nan 8.380 nan 0.000 0.423 267 Y N 1.613 121.974 120.300 0.101 0.000 2.128 267 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 267 Y C 1.641 177.604 175.900 0.105 0.000 1.154 267 Y CA 1.761 59.906 58.100 0.075 0.000 1.149 267 Y CB -0.123 38.393 38.460 0.093 0.000 0.976 267 Y HN 0.060 nan 8.280 nan 0.000 0.505 268 D N -0.953 119.695 120.400 0.413 0.000 2.117 268 D HA -0.162 4.478 4.640 0.000 0.000 0.197 268 D C 2.340 178.769 176.300 0.215 0.000 0.987 268 D CA 1.673 55.907 54.000 0.390 0.000 0.829 268 D CB -0.454 40.544 40.800 0.329 0.000 0.961 268 D HN 0.262 nan 8.370 nan 0.000 0.460 269 S N 0.211 116.008 115.700 0.161 0.000 2.370 269 S HA -0.108 4.362 4.470 0.000 0.000 0.226 269 S C 2.155 176.800 174.600 0.075 0.000 1.033 269 S CA 0.605 58.867 58.200 0.103 0.000 1.011 269 S CB -0.160 63.093 63.200 0.088 0.000 0.852 269 S HN 0.268 nan 8.310 nan 0.000 0.457 270 I N 1.436 122.036 120.570 0.050 0.000 2.233 270 I HA -0.160 4.010 4.170 0.000 0.000 0.243 270 I C 2.504 178.633 176.117 0.020 0.000 1.093 270 I CA 1.222 62.525 61.300 0.005 0.000 1.380 270 I CB -0.837 37.125 38.000 -0.064 0.000 1.067 270 I HN 0.303 nan 8.210 nan 0.000 0.413 271 T N 0.136 114.713 114.554 0.037 0.000 2.684 271 T HA -0.179 4.171 4.350 0.000 0.000 0.267 271 T C 2.037 176.798 174.700 0.102 0.000 1.036 271 T CA 1.922 64.077 62.100 0.092 0.000 1.148 271 T CB -0.355 68.674 68.868 0.269 0.000 0.863 271 T HN 0.272 nan 8.240 nan 0.000 0.436 272 S N 1.388 117.148 115.700 0.101 0.000 2.368 272 S HA -0.069 4.401 4.470 0.000 0.000 0.224 272 S C 2.534 177.176 174.600 0.071 0.000 1.029 272 S CA 0.950 59.195 58.200 0.075 0.000 0.988 272 S CB -0.445 62.794 63.200 0.065 0.000 0.838 272 S HN 0.437 nan 8.310 nan 0.000 0.462 273 S N 1.478 117.216 115.700 0.064 0.000 2.359 273 S HA -0.135 4.335 4.470 0.000 0.000 0.223 273 S C 2.158 176.796 174.600 0.064 0.000 1.039 273 S CA 1.738 59.970 58.200 0.053 0.000 1.042 273 S CB -0.769 62.454 63.200 0.039 0.000 0.915 273 S HN 0.585 nan 8.310 nan 0.000 0.439 274 T N 2.383 116.984 114.554 0.079 0.000 2.788 274 T HA -0.011 4.339 4.350 0.000 0.000 0.268 274 T C 1.839 176.687 174.700 0.245 0.000 1.044 274 T CA 0.981 63.154 62.100 0.121 0.000 1.139 274 T CB -0.231 68.719 68.868 0.137 0.000 0.867 274 T HN 0.209 nan 8.240 nan 0.000 0.454 275 M N 1.351 121.070 119.600 0.199 0.000 2.117 275 M HA -0.094 4.386 4.480 0.000 0.000 0.262 275 M C 1.837 178.245 176.300 0.179 0.000 1.065 275 M CA 1.448 56.866 55.300 0.196 0.000 1.114 275 M CB -1.060 31.592 32.600 0.086 0.000 1.361 275 M HN 0.162 nan 8.290 nan 0.000 0.408 276 D N -0.032 120.437 120.400 0.115 0.000 2.149 276 D HA -0.103 4.537 4.640 0.000 0.000 0.198 276 D C 2.094 178.448 176.300 0.092 0.000 0.990 276 D CA 1.222 55.273 54.000 0.086 0.000 0.839 276 D CB -0.209 40.624 40.800 0.056 0.000 0.948 276 D HN 0.218 nan 8.370 nan 0.000 0.460 277 S N -0.405 115.339 115.700 0.074 0.000 2.382 277 S HA -0.085 4.385 4.470 0.000 0.000 0.228 277 S C 1.728 176.324 174.600 -0.006 0.000 1.027 277 S CA 0.469 58.670 58.200 0.001 0.000 0.991 277 S CB -0.268 62.879 63.200 -0.088 0.000 0.823 277 S HN 0.227 nan 8.310 nan 0.000 0.469 278 F N 1.043 121.009 119.950 0.027 0.000 2.259 278 F HA -0.029 4.498 4.527 0.000 0.000 0.298 278 F C 2.770 178.620 175.800 0.083 0.000 1.088 278 F CA 0.794 58.813 58.000 0.031 0.000 1.358 278 F CB -0.248 38.748 39.000 -0.006 0.000 1.040 278 F HN 0.134 nan 8.300 nan 0.000 0.505 279 S N -0.233 115.611 115.700 0.239 0.000 2.357 279 S HA -0.159 4.311 4.470 0.000 0.000 0.221 279 S C 1.578 176.249 174.600 0.119 0.000 1.031 279 S CA 1.420 59.711 58.200 0.151 0.000 0.982 279 S CB -0.260 62.998 63.200 0.097 0.000 0.853 279 S HN 0.274 nan 8.310 nan 0.000 0.458 280 D N 0.421 120.882 120.400 0.101 0.000 2.264 280 D HA -0.030 4.610 4.640 0.000 0.000 0.208 280 D C 1.395 177.734 176.300 0.064 0.000 0.966 280 D CA 0.432 54.468 54.000 0.060 0.000 0.864 280 D CB -0.360 40.464 40.800 0.041 0.000 0.933 280 D HN 0.406 nan 8.370 nan 0.000 0.499 281 F N 1.723 121.650 119.950 -0.038 0.000 2.202 281 F HA -0.209 4.318 4.527 0.000 0.000 0.301 281 F C 2.132 177.911 175.800 -0.036 0.000 1.082 281 F CA 1.203 59.169 58.000 -0.057 0.000 1.313 281 F CB 0.082 39.031 39.000 -0.085 0.000 1.024 281 F HN -0.169 nan 8.300 nan 0.000 0.495 282 Q N 0.017 119.832 119.800 0.025 0.000 2.084 282 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 282 Q C 0.772 176.702 176.000 -0.117 0.000 0.978 282 Q CA 1.062 56.840 55.803 -0.042 0.000 0.844 282 Q CB -0.667 28.095 28.738 0.040 0.000 0.898 282 Q HN 0.421 nan 8.270 nan 0.000 0.426 283 Q N 1.097 120.842 119.800 -0.093 0.000 2.472 283 Q HA 0.218 4.558 4.340 0.000 0.000 0.227 283 Q C -0.432 175.474 176.000 -0.158 0.000 1.156 283 Q CA -0.099 55.648 55.803 -0.094 0.000 0.924 283 Q CB -0.070 28.639 28.738 -0.049 0.000 1.354 283 Q HN 0.297 nan 8.270 nan 0.000 0.525 284 I N 1.580 122.021 120.570 -0.215 0.000 2.529 284 I HA 0.061 4.231 4.170 0.000 0.000 0.284 284 I C 0.257 176.160 176.117 -0.357 0.000 1.082 284 I CA -0.252 60.838 61.300 -0.351 0.000 1.406 284 I CB 0.851 38.572 38.000 -0.466 0.000 1.405 284 I HN 0.056 nan 8.210 nan 0.000 0.548 285 V N 7.385 127.090 119.914 -0.348 0.000 2.370 285 V HA 0.281 4.401 4.120 0.000 0.000 0.283 285 V C -0.634 175.291 176.094 -0.281 0.000 1.023 285 V CA -0.513 61.652 62.300 -0.224 0.000 0.857 285 V CB 0.913 32.668 31.823 -0.114 0.000 0.985 285 V HN 0.374 nan 8.190 nan 0.000 0.443 286 Y N 3.486 123.774 120.300 -0.021 0.000 2.320 286 Y HA 0.501 5.051 4.550 0.000 0.000 0.334 286 Y C 0.279 176.140 175.900 -0.064 0.000 1.055 286 Y CA -0.643 57.447 58.100 -0.018 0.000 1.143 286 Y CB 1.580 40.068 38.460 0.047 0.000 1.193 286 Y HN 0.318 nan 8.280 nan 0.000 0.477 287 V N 5.832 125.799 119.914 0.088 0.000 2.328 287 V HA 0.250 4.370 4.120 0.000 0.000 0.278 287 V C -0.257 175.845 176.094 0.014 0.000 1.021 287 V CA -0.757 61.555 62.300 0.020 0.000 0.838 287 V CB 0.871 32.698 31.823 0.006 0.000 0.999 287 V HN 0.594 nan 8.190 nan 0.000 0.447 288 L N 5.771 126.960 121.223 -0.056 0.000 2.270 288 L HA 0.502 4.842 4.340 0.000 0.000 0.286 288 L C 0.591 177.455 176.870 -0.010 0.000 1.059 288 L CA -0.249 54.546 54.840 -0.076 0.000 0.839 288 L CB 0.728 42.612 42.059 -0.291 0.000 1.221 288 L HN 0.707 nan 8.230 nan 0.000 0.431 289 K N 1.430 121.850 120.400 0.034 0.000 2.211 289 K HA 0.503 4.823 4.320 0.000 0.000 0.275 289 K C 0.760 177.401 176.600 0.068 0.000 1.024 289 K CA 0.206 56.518 56.287 0.042 0.000 0.887 289 K CB 0.494 33.015 32.500 0.034 0.000 1.084 289 K HN 0.775 nan 8.250 nan 0.000 0.463 290 N N 1.002 119.739 118.700 0.061 0.000 2.678 290 N HA -0.181 4.559 4.740 0.000 0.000 0.268 290 N C -0.065 175.505 175.510 0.099 0.000 1.010 290 N CA 1.242 54.329 53.050 0.062 0.000 0.784 290 N CB -2.157 36.351 38.487 0.035 0.000 0.905 290 N HN 1.284 nan 8.380 nan 0.000 0.552 291 Y N 0.129 120.419 120.300 -0.018 0.000 2.610 291 Y HA 0.324 4.874 4.550 0.000 0.000 0.332 291 Y C 1.295 177.193 175.900 -0.003 0.000 1.201 291 Y CA 0.524 58.615 58.100 -0.015 0.000 1.465 291 Y CB 0.753 39.183 38.460 -0.049 0.000 1.283 291 Y HN 0.551 nan 8.280 nan 0.000 0.563 292 D N 3.083 123.203 120.400 -0.465 0.000 2.091 292 D HA 0.020 4.660 4.640 0.000 0.000 0.199 292 D C 0.759 176.700 176.300 -0.599 0.000 0.980 292 D CA 1.318 55.064 54.000 -0.424 0.000 0.831 292 D CB -0.312 40.344 40.800 -0.240 0.000 0.987 292 D HN 0.777 nan 8.370 nan 0.000 0.460 293 G N -1.276 106.862 108.800 -1.102 0.000 2.441 293 G HA2 0.365 4.325 3.960 0.000 0.000 0.243 293 G HA3 0.365 4.325 3.960 0.000 0.000 0.243 293 G C 0.725 175.399 174.900 -0.376 0.000 1.281 293 G CA 0.386 45.105 45.100 -0.634 0.000 0.854 293 G HN 0.377 nan 8.290 nan 0.000 0.560 294 E N 0.847 120.966 120.200 -0.136 0.000 2.086 294 E HA 0.039 4.389 4.350 0.000 0.000 0.190 294 E C 1.536 178.165 176.600 0.047 0.000 0.975 294 E CA 0.853 57.234 56.400 -0.032 0.000 0.813 294 E CB -1.157 28.527 29.700 -0.027 0.000 0.768 294 E HN 1.068 nan 8.360 nan 0.000 0.457 295 N N 1.955 120.690 118.700 0.060 0.000 2.497 295 N HA 0.314 5.054 4.740 0.000 0.000 0.268 295 N C -1.457 174.161 175.510 0.180 0.000 1.171 295 N CA -0.586 52.522 53.050 0.097 0.000 0.948 295 N CB 0.338 38.870 38.487 0.075 0.000 1.069 295 N HN 0.149 nan 8.380 nan 0.000 0.460 296 P HA 0.038 nan 4.420 nan 0.000 0.221 296 P C 1.960 179.360 177.300 0.167 0.000 1.155 296 P CA 1.593 64.780 63.100 0.144 0.000 0.812 296 P CB 0.163 31.910 31.700 0.079 0.000 0.801 297 K N 0.467 120.945 120.400 0.130 0.000 2.063 297 K HA -0.191 4.129 4.320 0.000 0.000 0.208 297 K C 2.249 178.933 176.600 0.140 0.000 1.048 297 K CA 2.293 58.650 56.287 0.117 0.000 0.928 297 K CB -2.067 30.482 32.500 0.081 0.000 0.713 297 K HN 0.332 nan 8.250 nan 0.000 0.442 298 E N 0.136 120.431 120.200 0.159 0.000 2.118 298 E HA -0.140 4.210 4.350 0.000 0.000 0.195 298 E C 1.852 178.573 176.600 0.202 0.000 0.992 298 E CA 1.536 58.034 56.400 0.163 0.000 0.804 298 E CB -0.841 28.953 29.700 0.157 0.000 0.741 298 E HN 0.733 nan 8.360 nan 0.000 0.458 299 F N 2.222 122.244 119.950 0.119 0.000 2.031 299 F HA -0.180 4.347 4.527 0.000 0.000 0.295 299 F C 2.676 178.465 175.800 -0.018 0.000 1.133 299 F CA 3.006 61.026 58.000 0.033 0.000 1.188 299 F CB -0.567 38.353 39.000 -0.133 0.000 0.974 299 F HN 0.225 nan 8.300 nan 0.000 0.473 300 T N 0.168 114.716 114.554 -0.010 0.000 2.833 300 T HA -0.065 4.285 4.350 0.000 0.000 0.269 300 T C 2.099 176.724 174.700 -0.125 0.000 1.054 300 T CA 1.074 63.094 62.100 -0.133 0.000 1.135 300 T CB -0.924 67.989 68.868 0.075 0.000 0.869 300 T HN 0.375 nan 8.240 nan 0.000 0.466 301 A N 1.830 124.654 122.820 0.007 0.000 1.898 301 A HA 0.048 4.368 4.320 0.000 0.000 0.214 301 A C 2.206 179.867 177.584 0.128 0.000 1.183 301 A CA 1.204 53.326 52.037 0.142 0.000 0.622 301 A CB -0.822 18.276 19.000 0.164 0.000 0.824 301 A HN 0.548 nan 8.150 nan 0.000 0.444 302 N N -0.813 117.905 118.700 0.031 0.000 2.309 302 N HA -0.101 4.639 4.740 0.000 0.000 0.182 302 N C 1.647 177.130 175.510 -0.045 0.000 1.018 302 N CA 1.004 54.088 53.050 0.056 0.000 0.876 302 N CB -0.054 38.451 38.487 0.031 0.000 0.972 302 N HN 0.418 nan 8.380 nan 0.000 0.434 303 L N 0.639 121.693 121.223 -0.281 0.000 2.162 303 L HA 0.091 4.431 4.340 0.000 0.000 0.205 303 L C 2.082 178.792 176.870 -0.265 0.000 1.086 303 L CA 1.335 55.960 54.840 -0.359 0.000 0.778 303 L CB -0.259 41.362 42.059 -0.731 0.000 0.928 303 L HN -0.073 nan 8.230 nan 0.000 0.446 304 R N -2.169 118.156 120.500 -0.293 0.000 2.153 304 R HA -0.055 4.285 4.340 0.000 0.000 0.218 304 R C 1.397 177.378 176.300 -0.532 0.000 1.072 304 R CA 1.470 57.326 56.100 -0.407 0.000 0.990 304 R CB -0.045 29.962 30.300 -0.488 0.000 0.889 304 R HN 0.486 nan 8.270 nan 0.000 0.452 305 Y N -1.976 118.233 120.300 -0.152 0.000 2.444 305 Y HA 0.251 4.801 4.550 0.000 0.000 0.252 305 Y C 0.288 175.862 175.900 -0.544 0.000 1.091 305 Y CA -0.327 57.604 58.100 -0.282 0.000 1.276 305 Y CB 0.746 39.049 38.460 -0.261 0.000 1.170 305 Y HN -0.022 nan 8.280 nan 0.000 0.517 306 H N -1.941 117.159 119.070 0.049 0.000 2.865 306 H HA 0.414 4.970 4.556 0.000 0.000 0.372 306 H C 0.648 175.954 175.328 -0.037 0.000 1.173 306 H CA 0.225 56.279 56.048 0.011 0.000 1.147 306 H CB 1.760 31.532 29.762 0.016 0.000 1.805 306 H HN 0.072 nan 8.280 nan 0.000 0.553 307 S N 1.232 116.989 115.700 0.095 0.000 2.555 307 S HA 0.124 4.594 4.470 0.000 0.000 0.230 307 S C 0.945 175.549 174.600 0.008 0.000 0.978 307 S CA 0.346 58.560 58.200 0.024 0.000 0.934 307 S CB -0.098 63.118 63.200 0.027 0.000 0.766 307 S HN 0.228 nan 8.310 nan 0.000 0.533 308 V N 1.644 121.575 119.914 0.028 0.000 2.567 308 V HA 0.546 4.666 4.120 0.000 0.000 0.289 308 V C -0.190 175.894 176.094 -0.018 0.000 1.049 308 V CA -0.641 61.666 62.300 0.012 0.000 0.969 308 V CB 1.442 33.276 31.823 0.018 0.000 0.995 308 V HN 0.390 nan 8.190 nan 0.000 0.471 309 I N 3.211 123.790 120.570 0.015 0.000 2.447 309 I HA 0.509 4.679 4.170 0.000 0.000 0.287 309 I C 0.259 176.452 176.117 0.127 0.000 1.023 309 I CA -0.591 60.755 61.300 0.076 0.000 1.083 309 I CB 1.721 39.768 38.000 0.078 0.000 1.245 309 I HN 0.742 nan 8.210 nan 0.000 0.434 310 K N 5.634 126.139 120.400 0.174 0.000 2.227 310 K HA 0.745 5.065 4.320 0.000 0.000 0.280 310 K C -0.971 175.711 176.600 0.138 0.000 1.041 310 K CA -0.362 55.991 56.287 0.111 0.000 0.905 310 K CB 1.604 34.132 32.500 0.047 0.000 1.068 310 K HN 0.404 nan 8.250 nan 0.000 0.470 311 V N 2.433 122.400 119.914 0.087 0.000 2.686 311 V HA 0.557 4.677 4.120 0.000 0.000 0.306 311 V C 0.262 176.372 176.094 0.028 0.000 1.065 311 V CA -0.262 62.089 62.300 0.085 0.000 0.894 311 V CB 1.902 33.797 31.823 0.119 0.000 1.004 311 V HN 1.168 nan 8.190 nan 0.000 0.424 312 S N 3.472 119.172 115.700 0.000 0.000 2.667 312 S HA 0.967 5.437 4.470 0.000 0.000 0.292 312 S C 0.733 175.335 174.600 0.004 0.000 1.108 312 S CA 0.154 58.349 58.200 -0.009 0.000 0.992 312 S CB 1.328 64.507 63.200 -0.036 0.000 1.269 312 S HN 2.183 nan 8.310 nan 0.000 0.528 313 G N 0.930 109.729 108.800 -0.002 0.000 2.574 313 G HA2 -0.232 3.728 3.960 0.000 0.000 0.286 313 G HA3 -0.232 3.728 3.960 0.000 0.000 0.286 313 G C -0.329 174.577 174.900 0.009 0.000 1.212 313 G CA 0.572 45.674 45.100 0.003 0.000 0.979 313 G HN 0.801 nan 8.290 nan 0.000 0.557 314 D N 1.592 121.999 120.400 0.013 0.000 2.501 314 D HA 0.369 5.010 4.640 0.000 0.000 0.224 314 D C 1.368 177.681 176.300 0.022 0.000 1.202 314 D CA 0.794 54.803 54.000 0.015 0.000 0.829 314 D CB 0.275 41.082 40.800 0.012 0.000 1.023 314 D HN 0.624 nan 8.370 nan 0.000 0.499 315 G N 0.107 108.924 108.800 0.029 0.000 2.735 315 G HA2 0.554 4.514 3.960 0.000 0.000 0.192 315 G HA3 0.554 4.514 3.960 0.000 0.000 0.192 315 G C 0.476 175.403 174.900 0.045 0.000 1.547 315 G CA 0.346 45.469 45.100 0.038 0.000 1.080 315 G HN 0.334 nan 8.290 nan 0.000 0.569 316 G N -3.230 105.606 108.800 0.060 0.000 2.344 316 G HA2 0.454 4.414 3.960 0.000 0.000 0.282 316 G HA3 0.454 4.414 3.960 0.000 0.000 0.282 316 G C -2.035 172.913 174.900 0.080 0.000 1.281 316 G CA 0.091 45.232 45.100 0.067 0.000 0.877 316 G HN 1.210 nan 8.290 nan 0.000 0.494 317 V N 1.607 121.573 119.914 0.086 0.000 2.482 317 V HA 0.489 4.609 4.120 0.000 0.000 0.295 317 V C -1.200 174.953 176.094 0.099 0.000 1.026 317 V CA -0.884 61.481 62.300 0.109 0.000 0.856 317 V CB 1.591 33.508 31.823 0.156 0.000 1.001 317 V HN 0.663 nan 8.190 nan 0.000 0.424 318 D N 2.656 123.103 120.400 0.078 0.000 2.181 318 D HA 0.569 5.209 4.640 0.000 0.000 0.248 318 D C 0.083 176.404 176.300 0.034 0.000 1.020 318 D CA -0.053 53.975 54.000 0.046 0.000 0.891 318 D CB 2.540 43.352 40.800 0.021 0.000 1.187 318 D HN 0.660 nan 8.370 nan 0.000 0.443 319 T N -1.154 113.384 114.554 -0.026 0.000 2.855 319 T HA 0.622 4.972 4.350 0.000 0.000 0.281 319 T C -0.151 174.471 174.700 -0.129 0.000 1.007 319 T CA -0.894 61.123 62.100 -0.139 0.000 1.009 319 T CB 0.880 69.618 68.868 -0.217 0.000 0.983 319 T HN 0.172 nan 8.240 nan 0.000 0.455 320 L N 2.790 123.915 121.223 -0.163 0.000 2.280 320 L HA 0.587 4.927 4.340 0.000 0.000 0.287 320 L C 0.488 177.258 176.870 -0.165 0.000 1.023 320 L CA -0.844 53.922 54.840 -0.123 0.000 0.819 320 L CB 1.470 43.476 42.059 -0.089 0.000 1.212 320 L HN 0.596 nan 8.230 nan 0.000 0.420 321 R N 1.764 122.180 120.500 -0.140 0.000 2.664 321 R HA 0.716 5.056 4.340 0.000 0.000 0.286 321 R C -0.251 176.013 176.300 -0.060 0.000 0.967 321 R CA -0.555 55.441 56.100 -0.175 0.000 0.933 321 R CB 2.031 32.181 30.300 -0.250 0.000 1.146 321 R HN 0.734 nan 8.270 nan 0.000 0.468 322 A N 2.100 124.905 122.820 -0.026 0.000 2.483 322 A HA 0.033 4.353 4.320 0.000 0.000 0.238 322 A C -0.165 177.498 177.584 0.132 0.000 1.070 322 A CA 0.120 52.189 52.037 0.055 0.000 0.770 322 A CB 0.267 19.308 19.000 0.069 0.000 1.008 322 A HN 0.787 nan 8.150 nan 0.000 0.497 323 E N 1.118 121.345 120.200 0.046 0.000 2.266 323 E HA 0.492 4.842 4.350 0.000 0.000 0.277 323 E C -1.081 175.476 176.600 -0.072 0.000 1.018 323 E CA -0.387 56.016 56.400 0.005 0.000 0.840 323 E CB 0.617 30.309 29.700 -0.014 0.000 1.082 323 E HN 0.556 nan 8.360 nan 0.000 0.395 324 I N 6.027 126.486 120.570 -0.185 0.000 2.339 324 I HA 0.236 4.406 4.170 0.000 0.000 0.290 324 I C -1.750 174.236 176.117 -0.219 0.000 0.994 324 I CA -1.936 59.174 61.300 -0.316 0.000 1.191 324 I CB 1.612 39.201 38.000 -0.685 0.000 1.343 324 I HN 0.430 nan 8.210 nan 0.000 0.458 325 P HA 0.123 nan 4.420 nan 0.000 0.228 325 P C 1.057 178.316 177.300 -0.068 0.000 1.764 325 P CA -0.076 62.973 63.100 -0.086 0.000 0.929 325 P CB 0.353 32.022 31.700 -0.052 0.000 1.675 326 V N 0.195 120.055 119.914 -0.089 0.000 2.332 326 V HA -0.243 3.878 4.120 0.000 0.000 0.248 326 V C 2.173 178.261 176.094 -0.010 0.000 1.055 326 V CA 2.116 64.405 62.300 -0.018 0.000 1.038 326 V CB -0.686 31.144 31.823 0.012 0.000 0.651 326 V HN 0.233 nan 8.190 nan 0.000 0.450 327 D N 0.194 120.578 120.400 -0.027 0.000 2.077 327 D HA -0.109 4.531 4.640 0.000 0.000 0.193 327 D C 2.433 178.723 176.300 -0.016 0.000 0.989 327 D CA 1.913 55.903 54.000 -0.018 0.000 0.831 327 D CB -0.335 40.451 40.800 -0.022 0.000 0.979 327 D HN 0.458 nan 8.370 nan 0.000 0.449 328 S N 1.183 116.870 115.700 -0.021 0.000 2.370 328 S HA -0.159 4.311 4.470 0.000 0.000 0.226 328 S C 2.173 176.760 174.600 -0.021 0.000 1.033 328 S CA 1.227 59.416 58.200 -0.019 0.000 1.011 328 S CB -0.361 62.827 63.200 -0.019 0.000 0.852 328 S HN 0.366 nan 8.310 nan 0.000 0.457 329 A N 1.895 124.700 122.820 -0.024 0.000 1.908 329 A HA 0.081 4.401 4.320 0.000 0.000 0.218 329 A C 2.419 179.977 177.584 -0.043 0.000 1.181 329 A CA 1.807 53.824 52.037 -0.033 0.000 0.627 329 A CB -1.200 17.787 19.000 -0.020 0.000 0.818 329 A HN 0.572 nan 8.150 nan 0.000 0.445 330 A N -0.381 122.426 122.820 -0.022 0.000 1.930 330 A HA -0.116 4.204 4.320 0.000 0.000 0.217 330 A C 2.093 179.670 177.584 -0.012 0.000 1.175 330 A CA 2.036 54.064 52.037 -0.014 0.000 0.627 330 A CB -0.394 18.609 19.000 0.005 0.000 0.815 330 A HN 0.570 nan 8.150 nan 0.000 0.443 331 K N -0.253 120.140 120.400 -0.012 0.000 2.057 331 K HA -0.184 4.136 4.320 0.000 0.000 0.206 331 K C 1.999 178.594 176.600 -0.009 0.000 1.050 331 K CA 1.774 58.056 56.287 -0.007 0.000 0.935 331 K CB -0.135 32.361 32.500 -0.007 0.000 0.715 331 K HN 0.393 nan 8.250 nan 0.000 0.439 332 E N 0.639 120.827 120.200 -0.020 0.000 2.046 332 E HA -0.092 4.258 4.350 0.000 0.000 0.190 332 E C 1.898 178.481 176.600 -0.028 0.000 0.982 332 E CA 1.122 57.510 56.400 -0.021 0.000 0.800 332 E CB -0.200 29.485 29.700 -0.026 0.000 0.756 332 E HN 0.306 nan 8.360 nan 0.000 0.449 333 L N 0.685 121.864 121.223 -0.074 0.000 2.081 333 L HA -0.257 4.083 4.340 0.000 0.000 0.212 333 L C 2.588 179.473 176.870 0.025 0.000 1.080 333 L CA 1.873 56.631 54.840 -0.136 0.000 0.754 333 L CB -0.443 41.460 42.059 -0.261 0.000 0.893 333 L HN 0.348 nan 8.230 nan 0.000 0.433 334 E N 0.253 120.472 120.200 0.033 0.000 2.038 334 E HA -0.297 4.053 4.350 0.000 0.000 0.195 334 E C 2.351 178.986 176.600 0.059 0.000 1.000 334 E CA 1.473 57.911 56.400 0.063 0.000 0.803 334 E CB -0.041 29.680 29.700 0.036 0.000 0.750 334 E HN 0.274 nan 8.360 nan 0.000 0.448 335 R N 0.328 120.848 120.500 0.034 0.000 2.070 335 R HA -0.148 4.192 4.340 0.000 0.000 0.233 335 R C 2.485 178.804 176.300 0.032 0.000 1.137 335 R CA 1.844 57.959 56.100 0.024 0.000 0.945 335 R CB -0.426 29.881 30.300 0.012 0.000 0.845 335 R HN 0.269 nan 8.270 nan 0.000 0.430 336 I N 0.956 121.557 120.570 0.053 0.000 2.248 336 I HA -0.347 3.823 4.170 0.000 0.000 0.248 336 I C 2.804 178.947 176.117 0.043 0.000 1.107 336 I CA 1.418 62.764 61.300 0.076 0.000 1.373 336 I CB -0.374 37.721 38.000 0.158 0.000 1.055 336 I HN 0.422 nan 8.210 nan 0.000 0.418 337 Q N 0.480 120.342 119.800 0.103 0.000 2.079 337 Q HA -0.278 4.062 4.340 0.000 0.000 0.200 337 Q C 1.802 177.803 176.000 0.000 0.000 0.974 337 Q CA 2.303 58.105 55.803 -0.002 0.000 0.840 337 Q CB -0.077 28.771 28.738 0.183 0.000 0.898 337 Q HN 0.585 nan 8.270 nan 0.000 0.430 338 D N -0.168 120.257 120.400 0.042 0.000 2.117 338 D HA -0.165 4.475 4.640 0.000 0.000 0.198 338 D C 1.443 177.745 176.300 0.003 0.000 0.982 338 D CA 1.388 55.410 54.000 0.038 0.000 0.828 338 D CB 0.140 40.942 40.800 0.002 0.000 0.967 338 D HN 0.258 nan 8.370 nan 0.000 0.464 339 E N -0.533 119.647 120.200 -0.033 0.000 2.106 339 E HA -0.121 4.229 4.350 0.000 0.000 0.192 339 E C 1.955 178.477 176.600 -0.130 0.000 0.984 339 E CA 0.250 56.614 56.400 -0.059 0.000 0.806 339 E CB -0.059 29.620 29.700 -0.036 0.000 0.750 339 E HN 0.229 nan 8.360 nan 0.000 0.458 340 L N 0.365 121.461 121.223 -0.211 0.000 1.990 340 L HA -0.238 4.103 4.340 0.000 0.000 0.213 340 L C 1.953 178.465 176.870 -0.597 0.000 1.072 340 L CA 1.856 56.446 54.840 -0.418 0.000 0.755 340 L CB -0.933 40.730 42.059 -0.661 0.000 0.889 340 L HN 0.201 nan 8.230 nan 0.000 0.432 341 Y N -0.308 119.727 120.300 -0.442 0.000 2.165 341 Y HA -0.299 4.251 4.550 0.000 0.000 0.286 341 Y C 2.597 178.251 175.900 -0.410 0.000 1.155 341 Y CA 1.862 59.690 58.100 -0.453 0.000 1.164 341 Y CB -0.259 38.047 38.460 -0.257 0.000 0.978 341 Y HN 0.205 nan 8.280 nan 0.000 0.513 342 K N -0.455 119.864 120.400 -0.135 0.000 1.984 342 K HA -0.138 4.182 4.320 0.000 0.000 0.209 342 K C 2.300 178.796 176.600 -0.173 0.000 1.046 342 K CA 1.610 57.820 56.287 -0.129 0.000 0.934 342 K CB -0.354 32.096 32.500 -0.083 0.000 0.717 342 K HN 0.067 nan 8.250 nan 0.000 0.438 343 S N 0.612 116.211 115.700 -0.169 0.000 2.400 343 S HA -0.157 4.313 4.470 0.000 0.000 0.232 343 S C 1.766 176.303 174.600 -0.105 0.000 1.025 343 S CA 1.345 59.489 58.200 -0.093 0.000 0.993 343 S CB -0.106 63.087 63.200 -0.012 0.000 0.808 343 S HN 0.430 nan 8.310 nan 0.000 0.478 344 A N -0.072 122.505 122.820 -0.404 0.000 2.275 344 A HA 0.286 4.606 4.320 0.000 0.000 0.212 344 A C 0.626 177.968 177.584 -0.403 0.000 1.201 344 A CA -0.084 51.624 52.037 -0.548 0.000 0.843 344 A CB -0.196 17.799 19.000 -1.675 0.000 0.873 344 A HN 0.379 nan 8.150 nan 0.000 0.492 345 Q N -1.400 118.215 119.800 -0.309 0.000 2.443 345 Q HA -0.201 4.139 4.340 0.000 0.000 0.337 345 Q C 0.137 175.989 176.000 -0.247 0.000 1.401 345 Q CA 0.396 56.065 55.803 -0.223 0.000 0.943 345 Q CB -1.681 26.964 28.738 -0.156 0.000 1.177 345 Q HN 0.907 nan 8.270 nan 0.000 0.394 346 A N -0.633 122.012 122.820 -0.292 0.000 2.312 346 A HA 0.886 5.206 4.320 0.000 0.000 0.310 346 A C -0.513 177.004 177.584 -0.112 0.000 1.139 346 A CA -0.517 51.402 52.037 -0.196 0.000 0.886 346 A CB 1.628 20.481 19.000 -0.245 0.000 1.350 346 A HN 0.162 nan 8.150 nan 0.000 0.479 347 V N 1.032 120.878 119.914 -0.113 0.000 2.513 347 V HA 0.396 4.516 4.120 0.000 0.000 0.299 347 V C -1.100 174.938 176.094 -0.093 0.000 1.035 347 V CA -0.372 61.773 62.300 -0.258 0.000 0.889 347 V CB 1.752 33.172 31.823 -0.671 0.000 0.988 347 V HN 0.870 nan 8.190 nan 0.000 0.440 348 D N 3.329 123.554 120.400 -0.291 0.000 2.472 348 D HA 0.237 4.877 4.640 0.000 0.000 0.234 348 D C 0.528 176.688 176.300 -0.232 0.000 1.088 348 D CA -0.382 53.363 54.000 -0.425 0.000 0.882 348 D CB 0.562 40.751 40.800 -1.019 0.000 1.037 348 D HN 0.683 nan 8.370 nan 0.000 0.520 349 N N 1.712 120.347 118.700 -0.109 0.000 2.389 349 N HA 0.014 4.754 4.740 0.000 0.000 0.237 349 N C -0.031 175.458 175.510 -0.035 0.000 1.148 349 N CA -0.463 52.555 53.050 -0.054 0.000 0.854 349 N CB 0.348 38.837 38.487 0.004 0.000 1.115 349 N HN 0.039 nan 8.380 nan 0.000 0.492 350 S N 2.446 118.109 115.700 -0.063 0.000 2.559 350 S HA 0.097 4.568 4.470 0.000 0.000 0.282 350 S C -1.845 172.735 174.600 -0.033 0.000 1.336 350 S CA -0.597 57.581 58.200 -0.036 0.000 1.037 350 S CB 0.222 63.392 63.200 -0.050 0.000 0.853 350 S HN 0.320 nan 8.310 nan 0.000 0.523 351 P HA 0.286 nan 4.420 nan 0.000 0.275 351 P C -0.580 176.709 177.300 -0.018 0.000 1.228 351 P CA -0.443 62.650 63.100 -0.011 0.000 0.786 351 P CB 0.399 32.098 31.700 -0.002 0.000 0.927 352 E N 1.120 121.310 120.200 -0.016 0.000 2.129 352 E HA 0.091 4.441 4.350 0.000 0.000 0.283 352 E C 0.588 177.180 176.600 -0.013 0.000 1.080 352 E CA 0.107 56.495 56.400 -0.020 0.000 0.867 352 E CB -0.116 29.574 29.700 -0.018 0.000 1.056 352 E HN 0.341 nan 8.360 nan 0.000 0.404 353 T N 3.982 118.528 114.554 -0.014 0.000 2.653 353 T HA -0.145 4.205 4.350 0.000 0.000 0.268 353 T C 1.124 175.819 174.700 -0.008 0.000 1.035 353 T CA 0.774 62.868 62.100 -0.009 0.000 1.154 353 T CB -0.136 68.726 68.868 -0.010 0.000 0.862 353 T HN 0.390 nan 8.240 nan 0.000 0.441 354 I N 2.110 122.673 120.570 -0.011 0.000 2.588 354 I HA 0.251 4.421 4.170 0.000 0.000 0.283 354 I C 1.442 177.555 176.117 -0.007 0.000 1.119 354 I CA -0.582 60.713 61.300 -0.009 0.000 1.419 354 I CB 0.073 38.066 38.000 -0.012 0.000 1.394 354 I HN 0.206 nan 8.210 nan 0.000 0.562 355 G N 4.105 112.902 108.800 -0.005 0.000 3.455 355 G HA2 0.344 4.304 3.960 0.000 0.000 0.250 355 G HA3 0.344 4.304 3.960 0.000 0.000 0.250 355 G C 0.840 175.739 174.900 -0.002 0.000 1.071 355 G CA 0.122 45.221 45.100 -0.003 0.000 1.812 355 G HN 0.934 nan 8.290 nan 0.000 0.643 356 G N -0.277 108.520 108.800 -0.003 0.000 2.692 356 G HA2 0.207 4.167 3.960 0.000 0.000 0.201 356 G HA3 0.207 4.167 3.960 0.000 0.000 0.201 356 G C 1.520 176.419 174.900 -0.001 0.000 1.063 356 G CA 0.732 45.830 45.100 -0.003 0.000 0.790 356 G HN 0.471 nan 8.290 nan 0.000 0.599 357 G N 1.266 110.065 108.800 -0.002 0.000 2.591 357 G HA2 0.040 4.000 3.960 0.000 0.000 0.218 357 G HA3 0.040 4.000 3.960 0.000 0.000 0.218 357 G C 1.626 176.530 174.900 0.007 0.000 1.113 357 G CA 1.533 46.635 45.100 0.002 0.000 0.740 357 G HN 0.657 nan 8.290 nan 0.000 0.569 358 A N 0.100 122.922 122.820 0.004 0.000 1.975 358 A HA 0.245 4.565 4.320 0.000 0.000 0.215 358 A C 1.810 179.395 177.584 0.000 0.000 1.170 358 A CA 1.345 53.384 52.037 0.004 0.000 0.656 358 A CB -0.481 18.521 19.000 0.004 0.000 0.821 358 A HN 0.450 nan 8.150 nan 0.000 0.449 359 T N -2.776 111.778 114.554 -0.000 0.000 2.898 359 T HA 0.428 4.778 4.350 0.000 0.000 0.301 359 T C 1.524 176.221 174.700 -0.006 0.000 1.049 359 T CA -0.110 61.988 62.100 -0.003 0.000 1.095 359 T CB 1.220 70.086 68.868 -0.002 0.000 0.976 359 T HN 0.409 nan 8.240 nan 0.000 0.539 360 G N 2.436 111.229 108.800 -0.011 0.000 2.681 360 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 360 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 360 G C -0.892 174.002 174.900 -0.009 0.000 1.210 360 G CA 1.082 46.173 45.100 -0.015 0.000 0.783 360 G HN 0.673 nan 8.290 nan 0.000 0.609 361 P HA 0.038 nan 4.420 nan 0.000 0.217 361 P C 2.158 179.462 177.300 0.005 0.000 1.150 361 P CA 1.905 65.005 63.100 -0.000 0.000 0.832 361 P CB -0.223 31.476 31.700 -0.002 0.000 0.787 362 A N -0.699 122.124 122.820 0.004 0.000 1.933 362 A HA -0.150 4.170 4.320 0.000 0.000 0.218 362 A C 2.196 179.794 177.584 0.023 0.000 1.175 362 A CA 1.395 53.437 52.037 0.008 0.000 0.628 362 A CB -1.582 17.421 19.000 0.004 0.000 0.814 362 A HN 0.125 nan 8.150 nan 0.000 0.444 363 L N -1.454 119.784 121.223 0.024 0.000 2.095 363 L HA -0.113 4.227 4.340 0.000 0.000 0.204 363 L C 2.588 179.503 176.870 0.075 0.000 1.080 363 L CA 1.502 56.371 54.840 0.048 0.000 0.759 363 L CB -0.460 41.602 42.059 0.004 0.000 0.914 363 L HN 0.498 nan 8.230 nan 0.000 0.439 364 E N 0.562 120.783 120.200 0.034 0.000 2.058 364 E HA -0.258 4.092 4.350 0.000 0.000 0.194 364 E C 2.166 178.807 176.600 0.069 0.000 0.997 364 E CA 1.433 57.858 56.400 0.042 0.000 0.801 364 E CB 0.152 29.861 29.700 0.015 0.000 0.746 364 E HN 0.255 nan 8.360 nan 0.000 0.450 365 K N 0.075 120.501 120.400 0.043 0.000 2.103 365 K HA -0.201 4.119 4.320 0.000 0.000 0.207 365 K C 2.294 178.912 176.600 0.031 0.000 1.048 365 K CA 1.174 57.477 56.287 0.027 0.000 0.930 365 K CB -0.288 32.216 32.500 0.007 0.000 0.716 365 K HN 0.187 nan 8.250 nan 0.000 0.444 366 L N -0.052 121.209 121.223 0.062 0.000 2.046 366 L HA -0.186 4.154 4.340 0.000 0.000 0.208 366 L C 1.813 178.683 176.870 0.001 0.000 1.077 366 L CA 1.725 56.587 54.840 0.037 0.000 0.747 366 L CB -0.322 41.798 42.059 0.103 0.000 0.896 366 L HN 0.100 nan 8.230 nan 0.000 0.432 367 Y N -0.580 119.688 120.300 -0.054 0.000 2.511 367 Y HA 0.236 4.786 4.550 0.000 0.000 0.279 367 Y C 2.290 178.154 175.900 -0.061 0.000 1.157 367 Y CA 0.248 58.305 58.100 -0.071 0.000 1.300 367 Y CB -0.721 37.717 38.460 -0.038 0.000 1.052 367 Y HN 0.291 nan 8.280 nan 0.000 0.529 368 A N 0.602 123.466 122.820 0.074 0.000 1.894 368 A HA -0.268 4.052 4.320 0.000 0.000 0.220 368 A C 2.223 179.804 177.584 -0.005 0.000 1.237 368 A CA 2.255 54.311 52.037 0.033 0.000 0.660 368 A CB -1.067 17.937 19.000 0.007 0.000 0.835 368 A HN 0.478 nan 8.150 nan 0.000 0.461 369 L N -1.656 119.536 121.223 -0.052 0.000 2.056 369 L HA -0.137 4.203 4.340 0.000 0.000 0.207 369 L C 2.622 179.440 176.870 -0.087 0.000 1.078 369 L CA 1.307 56.100 54.840 -0.078 0.000 0.749 369 L CB -0.500 41.494 42.059 -0.108 0.000 0.901 369 L HN 0.502 nan 8.230 nan 0.000 0.433 370 L N -0.194 120.952 121.223 -0.129 0.000 2.093 370 L HA -0.210 4.130 4.340 0.000 0.000 0.208 370 L C 2.085 178.941 176.870 -0.023 0.000 1.085 370 L CA 1.762 56.508 54.840 -0.157 0.000 0.755 370 L CB -0.622 41.216 42.059 -0.367 0.000 0.904 370 L HN 0.182 nan 8.230 nan 0.000 0.435 371 D N -0.583 119.856 120.400 0.065 0.000 2.149 371 D HA -0.215 4.425 4.640 0.000 0.000 0.198 371 D C 2.173 178.523 176.300 0.084 0.000 0.990 371 D CA 1.416 55.519 54.000 0.173 0.000 0.839 371 D CB -0.012 40.887 40.800 0.165 0.000 0.948 371 D HN 0.324 nan 8.370 nan 0.000 0.460 372 L N 1.352 122.589 121.223 0.024 0.000 1.976 372 L HA -0.153 4.187 4.340 0.000 0.000 0.209 372 L C 2.236 179.096 176.870 -0.016 0.000 1.071 372 L CA 1.754 56.588 54.840 -0.009 0.000 0.746 372 L CB -0.372 41.664 42.059 -0.039 0.000 0.890 372 L HN -0.156 nan 8.230 nan 0.000 0.432 373 K N -0.763 119.622 120.400 -0.025 0.000 2.209 373 K HA -0.154 4.166 4.320 0.000 0.000 0.204 373 K C 1.831 178.441 176.600 0.017 0.000 1.048 373 K CA 1.186 57.458 56.287 -0.026 0.000 0.940 373 K CB -0.085 32.391 32.500 -0.041 0.000 0.729 373 K HN 0.458 nan 8.250 nan 0.000 0.451 374 A N 1.309 124.174 122.820 0.075 0.000 1.929 374 A HA -0.141 4.179 4.320 0.000 0.000 0.216 374 A C 1.706 179.295 177.584 0.008 0.000 1.176 374 A CA 1.452 53.557 52.037 0.113 0.000 0.628 374 A CB -0.463 18.719 19.000 0.302 0.000 0.816 374 A HN 0.356 nan 8.150 nan 0.000 0.444 375 N N -0.418 118.281 118.700 -0.002 0.000 2.084 375 N HA -0.111 4.629 4.740 0.000 0.000 0.190 375 N C 1.702 177.171 175.510 -0.069 0.000 1.030 375 N CA 1.670 54.691 53.050 -0.049 0.000 0.849 375 N CB -0.446 38.024 38.487 -0.029 0.000 1.012 375 N HN 0.506 nan 8.380 nan 0.000 0.423 376 M N 0.516 120.086 119.600 -0.050 0.000 2.115 376 M HA -0.212 4.268 4.480 0.000 0.000 0.258 376 M C 2.072 178.337 176.300 -0.058 0.000 1.071 376 M CA 2.050 57.319 55.300 -0.051 0.000 1.100 376 M CB -0.324 32.247 32.600 -0.049 0.000 1.292 376 M HN 0.243 nan 8.290 nan 0.000 0.415 377 A N -0.604 122.187 122.820 -0.049 0.000 1.948 377 A HA -0.270 4.050 4.320 0.000 0.000 0.220 377 A C 1.914 179.436 177.584 -0.105 0.000 1.177 377 A CA 2.218 54.227 52.037 -0.047 0.000 0.636 377 A CB -0.957 18.033 19.000 -0.016 0.000 0.815 377 A HN 0.663 nan 8.150 nan 0.000 0.449 378 E N -0.435 119.654 120.200 -0.186 0.000 2.031 378 E HA -0.213 4.137 4.350 0.000 0.000 0.193 378 E C 2.313 178.758 176.600 -0.257 0.000 0.994 378 E CA 1.042 57.208 56.400 -0.390 0.000 0.800 378 E CB -0.145 29.230 29.700 -0.542 0.000 0.752 378 E HN 0.585 nan 8.360 nan 0.000 0.447 379 R N 0.256 120.664 120.500 -0.153 0.000 2.113 379 R HA -0.201 4.139 4.340 0.000 0.000 0.244 379 R C 2.375 178.656 176.300 -0.033 0.000 1.142 379 R CA 1.868 57.923 56.100 -0.076 0.000 0.953 379 R CB -0.210 30.059 30.300 -0.052 0.000 0.860 379 R HN -0.030 nan 8.270 nan 0.000 0.438 380 K N 0.447 120.829 120.400 -0.030 0.000 2.097 380 K HA -0.028 4.292 4.320 0.000 0.000 0.205 380 K C 1.880 178.512 176.600 0.053 0.000 1.050 380 K CA 1.063 57.351 56.287 0.001 0.000 0.938 380 K CB -0.165 32.333 32.500 -0.004 0.000 0.718 380 K HN 0.175 nan 8.250 nan 0.000 0.442 381 I N 0.140 120.743 120.570 0.055 0.000 2.202 381 I HA -0.277 3.893 4.170 0.000 0.000 0.242 381 I C 2.102 178.386 176.117 0.278 0.000 1.091 381 I CA 1.138 62.544 61.300 0.177 0.000 1.368 381 I CB -0.104 37.958 38.000 0.103 0.000 1.058 381 I HN 0.121 nan 8.210 nan 0.000 0.410 382 R N 0.730 121.348 120.500 0.197 0.000 2.091 382 R HA -0.172 4.168 4.340 0.000 0.000 0.238 382 R C 2.459 178.887 176.300 0.214 0.000 1.136 382 R CA 1.491 57.755 56.100 0.274 0.000 0.959 382 R CB -0.605 29.805 30.300 0.184 0.000 0.856 382 R HN 0.368 nan 8.270 nan 0.000 0.437 383 A N 0.970 123.858 122.820 0.114 0.000 1.869 383 A HA -0.196 4.124 4.320 0.000 0.000 0.218 383 A C 2.451 180.039 177.584 0.007 0.000 1.203 383 A CA 2.136 54.205 52.037 0.053 0.000 0.638 383 A CB -1.548 17.454 19.000 0.004 0.000 0.831 383 A HN 0.502 nan 8.150 nan 0.000 0.450 384 G N -0.968 107.779 108.800 -0.088 0.000 2.440 384 G HA2 -0.124 3.836 3.960 0.000 0.000 0.218 384 G HA3 -0.124 3.836 3.960 0.000 0.000 0.218 384 G C 1.482 176.256 174.900 -0.211 0.000 1.154 384 G CA 1.254 46.059 45.100 -0.492 0.000 0.767 384 G HN 0.398 nan 8.290 nan 0.000 0.552 385 L N 0.210 121.576 121.223 0.238 0.000 2.109 385 L HA 0.177 4.517 4.340 0.000 0.000 0.207 385 L C 2.972 180.168 176.870 0.542 0.000 1.086 385 L CA 1.154 56.277 54.840 0.471 0.000 0.760 385 L CB -0.375 42.048 42.059 0.608 0.000 0.910 385 L HN 0.116 nan 8.230 nan 0.000 0.437 386 R N -1.078 119.689 120.500 0.444 0.000 2.083 386 R HA -0.208 4.132 4.340 0.000 0.000 0.237 386 R C 2.172 178.728 176.300 0.426 0.000 1.137 386 R CA 1.743 58.112 56.100 0.448 0.000 0.951 386 R CB -0.833 29.646 30.300 0.298 0.000 0.851 386 R HN 0.249 nan 8.270 nan 0.000 0.434 387 L N 0.464 121.850 121.223 0.271 0.000 2.079 387 L HA -0.181 4.159 4.340 0.000 0.000 0.210 387 L C 2.074 179.157 176.870 0.356 0.000 1.081 387 L CA 1.516 56.504 54.840 0.247 0.000 0.752 387 L CB -0.424 41.654 42.059 0.032 0.000 0.896 387 L HN 0.081 nan 8.230 nan 0.000 0.433 388 F N -0.896 119.125 119.950 0.119 0.000 2.134 388 F HA -0.221 4.306 4.527 0.000 0.000 0.299 388 F C 1.769 177.633 175.800 0.108 0.000 1.097 388 F CA 1.504 59.541 58.000 0.062 0.000 1.264 388 F CB -0.301 38.732 39.000 0.055 0.000 1.001 388 F HN 0.058 nan 8.300 nan 0.000 0.479 389 F N -0.588 119.571 119.950 0.347 0.000 2.558 389 F HA -0.080 4.447 4.527 0.000 0.000 0.298 389 F C 2.251 178.196 175.800 0.242 0.000 1.119 389 F CA 0.633 58.754 58.000 0.201 0.000 1.451 389 F CB -1.037 38.102 39.000 0.232 0.000 1.091 389 F HN 0.252 nan 8.300 nan 0.000 0.563 390 W N 0.192 121.680 121.300 0.313 0.000 2.358 390 W HA -0.274 4.386 4.660 0.000 0.000 0.303 390 W C 1.498 178.122 176.519 0.175 0.000 1.208 390 W CA 1.676 59.161 57.345 0.234 0.000 1.274 390 W CB -0.948 28.660 29.460 0.246 0.000 1.138 390 W HN 0.062 nan 8.180 nan 0.000 0.515 391 F N -0.023 120.018 119.950 0.151 0.000 2.146 391 F HA -0.149 4.378 4.527 0.000 0.000 0.298 391 F C 2.370 178.085 175.800 -0.141 0.000 1.096 391 F CA 1.720 59.708 58.000 -0.020 0.000 1.275 391 F CB -1.622 37.308 39.000 -0.116 0.000 1.008 391 F HN -0.199 nan 8.300 nan 0.000 0.480 392 F N 0.576 120.324 119.950 -0.337 0.000 2.171 392 F HA -0.115 4.412 4.527 0.000 0.000 0.300 392 F C 2.270 177.905 175.800 -0.275 0.000 1.090 392 F CA 1.043 58.645 58.000 -0.662 0.000 1.293 392 F CB -0.714 37.896 39.000 -0.650 0.000 1.013 392 F HN -0.077 nan 8.300 nan 0.000 0.486 393 A N -0.037 122.681 122.820 -0.171 0.000 1.898 393 A HA -0.141 4.179 4.320 0.000 0.000 0.216 393 A C 2.187 179.584 177.584 -0.311 0.000 1.181 393 A CA 1.571 53.477 52.037 -0.218 0.000 0.620 393 A CB -0.672 18.238 19.000 -0.149 0.000 0.819 393 A HN 0.365 nan 8.150 nan 0.000 0.442 394 E N -0.957 119.039 120.200 -0.341 0.000 2.058 394 E HA -0.229 4.121 4.350 0.000 0.000 0.194 394 E C 1.805 178.317 176.600 -0.147 0.000 0.997 394 E CA 1.649 57.896 56.400 -0.256 0.000 0.801 394 E CB -0.592 29.035 29.700 -0.122 0.000 0.746 394 E HN 0.835 nan 8.360 nan 0.000 0.450 395 Y N 1.215 121.391 120.300 -0.207 0.000 2.224 395 Y HA -0.177 4.373 4.550 0.000 0.000 0.289 395 Y C 2.208 177.896 175.900 -0.353 0.000 1.146 395 Y CA 1.375 59.343 58.100 -0.219 0.000 1.182 395 Y CB -0.214 38.094 38.460 -0.252 0.000 0.983 395 Y HN -0.053 nan 8.280 nan 0.000 0.524 396 L N -0.087 120.837 121.223 -0.498 0.000 2.109 396 L HA -0.154 4.186 4.340 0.000 0.000 0.207 396 L C 2.751 179.361 176.870 -0.433 0.000 1.086 396 L CA 1.314 55.827 54.840 -0.544 0.000 0.760 396 L CB -0.529 41.264 42.059 -0.444 0.000 0.910 396 L HN 0.170 nan 8.230 nan 0.000 0.437 397 R N 0.476 120.754 120.500 -0.370 0.000 2.081 397 R HA -0.154 4.186 4.340 0.000 0.000 0.235 397 R C 1.904 178.015 176.300 -0.314 0.000 1.131 397 R CA 1.761 57.658 56.100 -0.338 0.000 0.960 397 R CB -0.019 30.098 30.300 -0.305 0.000 0.856 397 R HN 0.430 nan 8.270 nan 0.000 0.436 398 N N -0.736 117.766 118.700 -0.331 0.000 2.333 398 N HA -0.094 4.646 4.740 0.000 0.000 0.178 398 N C 1.454 176.762 175.510 -0.337 0.000 1.018 398 N CA 1.184 54.053 53.050 -0.301 0.000 0.882 398 N CB -0.303 38.015 38.487 -0.281 0.000 0.984 398 N HN 0.143 nan 8.380 nan 0.000 0.434 399 T N -0.406 113.857 114.554 -0.485 0.000 3.160 399 T HA 0.160 4.510 4.350 0.000 0.000 0.257 399 T C 1.012 175.516 174.700 -0.327 0.000 1.147 399 T CA 0.798 62.610 62.100 -0.480 0.000 1.064 399 T CB -0.489 67.888 68.868 -0.818 0.000 0.949 399 T HN 0.472 nan 8.240 nan 0.000 0.526 400 G N 1.562 110.181 108.800 -0.302 0.000 2.160 400 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 400 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 400 G C 0.572 175.351 174.900 -0.203 0.000 1.022 400 G CA 0.495 45.461 45.100 -0.225 0.000 0.741 400 G HN 0.555 nan 8.290 nan 0.000 0.508 401 K N 0.001 120.245 120.400 -0.261 0.000 2.387 401 K HA 0.480 4.800 4.320 0.000 0.000 0.198 401 K C 1.124 177.632 176.600 -0.152 0.000 1.022 401 K CA 0.470 56.636 56.287 -0.202 0.000 1.128 401 K CB 0.567 32.843 32.500 -0.373 0.000 0.853 401 K HN 1.421 nan 8.250 nan 0.000 0.523 402 G N 1.678 110.296 108.800 -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 -2.101 172.216 174.900 -0.973 0.000 1.340 402 G CA -1.083 43.652 45.100 -0.609 0.000 0.915 402 G HN 0.132 nan 8.290 nan 0.000 0.645 403 D N -0.173 119.599 120.400 -1.047 0.000 2.256 403 D HA 0.757 5.397 4.640 0.000 0.000 0.240 403 D C -0.298 175.448 176.300 -0.923 0.000 1.062 403 D CA -0.219 53.309 54.000 -0.788 0.000 0.832 403 D CB 0.568 41.109 40.800 -0.431 0.000 1.135 403 D HN 0.360 nan 8.370 nan 0.000 0.484 404 F N 1.815 121.675 119.950 -0.150 0.000 2.603 404 F HA 0.414 4.941 4.527 0.000 0.000 0.317 404 F C 0.463 176.210 175.800 -0.088 0.000 1.066 404 F CA -1.211 56.728 58.000 -0.101 0.000 0.941 404 F CB 1.573 40.517 39.000 -0.093 0.000 1.291 404 F HN 0.176 nan 8.300 nan 0.000 0.472 405 N N 2.050 120.857 118.700 0.178 0.000 2.776 405 N HA 0.343 5.083 4.740 0.000 0.000 0.245 405 N C -2.342 173.256 175.510 0.148 0.000 1.121 405 N CA -2.228 50.900 53.050 0.130 0.000 0.852 405 N CB 1.330 39.881 38.487 0.107 0.000 1.142 405 N HN 0.139 nan 8.380 nan 0.000 0.514 406 P HA -0.081 nan 4.420 nan 0.000 0.214 406 P C 0.700 178.098 177.300 0.164 0.000 1.163 406 P CA 1.018 64.207 63.100 0.148 0.000 0.883 406 P CB 0.441 32.279 31.700 0.230 0.000 0.788 407 D N -0.975 119.559 120.400 0.223 0.000 2.315 407 D HA -0.155 4.485 4.640 0.000 0.000 0.211 407 D C 1.398 177.785 176.300 0.144 0.000 0.977 407 D CA 1.220 55.341 54.000 0.201 0.000 0.894 407 D CB -0.048 40.889 40.800 0.228 0.000 0.910 407 D HN 0.325 nan 8.370 nan 0.000 0.490 408 K N -1.290 119.185 120.400 0.126 0.000 2.511 408 K HA 0.122 4.442 4.320 0.000 0.000 0.209 408 K C 1.972 178.619 176.600 0.079 0.000 1.301 408 K CA 0.588 56.932 56.287 0.096 0.000 0.967 408 K CB 0.702 33.256 32.500 0.091 0.000 1.109 408 K HN 0.008 nan 8.250 nan 0.000 0.561 409 E N 1.030 121.278 120.200 0.079 0.000 2.127 409 E HA 0.085 4.435 4.350 0.000 0.000 0.191 409 E C 0.519 177.140 176.600 0.035 0.000 0.964 409 E CA 0.314 56.749 56.400 0.058 0.000 0.832 409 E CB 0.005 29.744 29.700 0.067 0.000 0.790 409 E HN 0.083 nan 8.360 nan 0.000 0.465 410 L N 2.201 123.439 121.223 0.026 0.000 2.312 410 L HA 0.524 4.864 4.340 0.000 0.000 0.281 410 L C 0.143 177.040 176.870 0.046 0.000 1.070 410 L CA 0.174 55.012 54.840 -0.004 0.000 0.805 410 L CB 1.914 43.911 42.059 -0.102 0.000 1.174 410 L HN 0.213 nan 8.230 nan 0.000 0.434 411 T N 3.223 117.812 114.554 0.058 0.000 2.829 411 T HA 0.654 5.004 4.350 0.000 0.000 0.280 411 T C -0.242 174.512 174.700 0.091 0.000 0.999 411 T CA -0.802 61.346 62.100 0.079 0.000 0.983 411 T CB 0.884 69.785 68.868 0.056 0.000 0.968 411 T HN 0.581 nan 8.240 nan 0.000 0.446 412 M N 2.592 122.254 119.600 0.102 0.000 2.423 412 M HA 0.490 4.970 4.480 0.000 0.000 0.335 412 M C -0.463 175.818 176.300 -0.033 0.000 1.177 412 M CA -0.626 54.671 55.300 -0.005 0.000 1.038 412 M CB 2.266 34.938 32.600 0.120 0.000 1.641 412 M HN 0.661 nan 8.290 nan 0.000 0.455 413 T N 2.261 116.679 114.554 -0.226 0.000 2.890 413 T HA 0.555 4.905 4.350 0.000 0.000 0.295 413 T C -0.956 173.621 174.700 -0.207 0.000 0.993 413 T CA -0.476 61.556 62.100 -0.112 0.000 0.979 413 T CB 0.436 69.230 68.868 -0.124 0.000 0.967 413 T HN 0.236 nan 8.240 nan 0.000 0.441 414 F N 1.820 121.704 119.950 -0.109 0.000 2.379 414 F HA 0.551 5.078 4.527 0.000 0.000 0.332 414 F C 1.208 176.939 175.800 -0.114 0.000 1.096 414 F CA -0.481 57.455 58.000 -0.107 0.000 1.105 414 F CB 1.363 40.313 39.000 -0.084 0.000 1.189 414 F HN 0.325 nan 8.300 nan 0.000 0.515 415 T N 3.395 117.966 114.554 0.029 0.000 2.829 415 T HA 0.519 4.869 4.350 0.000 0.000 0.280 415 T C -0.393 174.251 174.700 -0.094 0.000 0.999 415 T CA -0.858 61.218 62.100 -0.041 0.000 0.983 415 T CB 1.161 69.992 68.868 -0.061 0.000 0.968 415 T HN 0.384 nan 8.240 nan 0.000 0.446 416 R N 1.830 122.236 120.500 -0.156 0.000 2.437 416 R HA 0.411 4.751 4.340 0.000 0.000 0.310 416 R C -0.025 176.157 176.300 -0.198 0.000 0.955 416 R CA -0.715 55.192 56.100 -0.321 0.000 0.851 416 R CB 1.241 31.240 30.300 -0.502 0.000 1.161 416 R HN 0.715 nan 8.270 nan 0.000 0.446 417 T N 0.876 115.353 114.554 -0.130 0.000 2.978 417 T HA 0.207 4.557 4.350 0.000 0.000 0.278 417 T C 0.284 175.062 174.700 0.131 0.000 0.945 417 T CA -0.467 61.652 62.100 0.032 0.000 1.070 417 T CB 0.229 69.160 68.868 0.106 0.000 0.948 417 T HN 0.382 nan 8.240 nan 0.000 0.617 418 R N 3.211 123.702 120.500 -0.016 0.000 2.480 418 R HA 0.516 4.856 4.340 0.000 0.000 0.306 418 R C -0.242 175.921 176.300 -0.228 0.000 0.958 418 R CA -0.959 55.039 56.100 -0.171 0.000 0.861 418 R CB 1.081 31.271 30.300 -0.184 0.000 1.171 418 R HN 0.652 nan 8.270 nan 0.000 0.445 419 I N 4.406 124.769 120.570 -0.345 0.000 2.598 419 I HA -0.015 4.155 4.170 0.000 0.000 0.284 419 I C 0.410 176.420 176.117 -0.179 0.000 1.140 419 I CA 0.761 61.955 61.300 -0.177 0.000 1.420 419 I CB 0.731 38.695 38.000 -0.060 0.000 1.387 419 I HN 0.494 nan 8.210 nan 0.000 0.553 420 Q N 4.564 124.291 119.800 -0.122 0.000 2.552 420 Q HA 0.319 4.659 4.340 0.000 0.000 0.289 420 Q C -0.308 175.642 176.000 -0.084 0.000 1.097 420 Q CA -0.962 54.774 55.803 -0.111 0.000 0.812 420 Q CB 1.905 30.568 28.738 -0.125 0.000 1.460 420 Q HN 0.451 nan 8.270 nan 0.000 0.452 421 N N 1.344 120.001 118.700 -0.072 0.000 3.234 421 N HA 0.029 4.769 4.740 0.000 0.000 0.272 421 N C -0.670 174.798 175.510 -0.070 0.000 1.254 421 N CA 0.125 53.143 53.050 -0.053 0.000 1.087 421 N CB 0.397 38.865 38.487 -0.032 0.000 1.356 421 N HN 0.496 nan 8.380 nan 0.000 0.511 422 D N -0.122 120.208 120.400 -0.117 0.000 2.203 422 D HA -0.148 4.492 4.640 0.000 0.000 0.199 422 D C 1.485 177.739 176.300 -0.076 0.000 0.997 422 D CA 1.172 55.055 54.000 -0.195 0.000 0.863 422 D CB 0.119 40.669 40.800 -0.417 0.000 0.928 422 D HN 0.294 nan 8.370 nan 0.000 0.458 423 S N -0.151 115.546 115.700 -0.004 0.000 2.355 423 S HA -0.155 4.316 4.470 0.000 0.000 0.222 423 S C 1.830 176.446 174.600 0.027 0.000 1.031 423 S CA 0.926 59.156 58.200 0.049 0.000 0.993 423 S CB -0.042 63.188 63.200 0.050 0.000 0.859 423 S HN 0.321 nan 8.310 nan 0.000 0.453 424 E N 0.561 120.763 120.200 0.003 0.000 2.031 424 E HA -0.133 4.217 4.350 0.000 0.000 0.193 424 E C 1.983 178.581 176.600 -0.004 0.000 0.994 424 E CA 1.194 57.594 56.400 -0.001 0.000 0.800 424 E CB -0.192 29.502 29.700 -0.009 0.000 0.752 424 E HN 0.453 nan 8.360 nan 0.000 0.447 425 I N 0.454 121.011 120.570 -0.021 0.000 2.118 425 I HA -0.326 3.844 4.170 0.000 0.000 0.241 425 I C 2.435 178.550 176.117 -0.002 0.000 1.070 425 I CA 0.993 62.278 61.300 -0.024 0.000 1.327 425 I CB -0.455 37.511 38.000 -0.056 0.000 1.034 425 I HN 0.060 nan 8.210 nan 0.000 0.405 426 V N 0.424 120.348 119.914 0.015 0.000 2.317 426 V HA -0.351 3.769 4.120 0.000 0.000 0.251 426 V C 2.474 178.594 176.094 0.044 0.000 1.065 426 V CA 1.995 64.329 62.300 0.056 0.000 1.049 426 V CB -0.800 31.101 31.823 0.130 0.000 0.651 426 V HN 0.502 nan 8.190 nan 0.000 0.450 427 Q N -0.703 119.117 119.800 0.034 0.000 2.020 427 Q HA -0.152 4.188 4.340 0.000 0.000 0.198 427 Q C 2.586 178.596 176.000 0.016 0.000 0.974 427 Q CA 1.753 57.571 55.803 0.025 0.000 0.829 427 Q CB -0.316 28.435 28.738 0.022 0.000 0.894 427 Q HN 0.574 nan 8.270 nan 0.000 0.433 428 S N 1.173 116.879 115.700 0.010 0.000 2.372 428 S HA -0.182 4.288 4.470 0.000 0.000 0.227 428 S C 1.988 176.592 174.600 0.007 0.000 1.044 428 S CA 1.203 59.406 58.200 0.005 0.000 1.050 428 S CB -0.380 62.820 63.200 -0.001 0.000 0.901 428 S HN 0.268 nan 8.310 nan 0.000 0.447 429 L N 0.647 121.876 121.223 0.009 0.000 2.046 429 L HA -0.096 4.244 4.340 0.000 0.000 0.208 429 L C 2.346 179.224 176.870 0.014 0.000 1.077 429 L CA 0.990 55.837 54.840 0.011 0.000 0.747 429 L CB -0.780 41.288 42.059 0.015 0.000 0.896 429 L HN 0.216 nan 8.230 nan 0.000 0.432 430 V N -0.433 119.492 119.914 0.019 0.000 2.358 430 V HA -0.308 3.812 4.120 0.000 0.000 0.246 430 V C 2.482 178.584 176.094 0.012 0.000 1.047 430 V CA 1.702 64.012 62.300 0.017 0.000 1.035 430 V CB -0.405 31.430 31.823 0.020 0.000 0.658 430 V HN 0.473 nan 8.190 nan 0.000 0.452 431 Q N -0.031 119.776 119.800 0.011 0.000 2.020 431 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 431 Q C 2.317 178.321 176.000 0.006 0.000 0.982 431 Q CA 2.080 57.887 55.803 0.008 0.000 0.838 431 Q CB -0.647 28.095 28.738 0.007 0.000 0.899 431 Q HN 0.657 nan 8.270 nan 0.000 0.423 432 G N -0.154 108.650 108.800 0.006 0.000 2.529 432 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 432 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 432 G C 1.409 176.312 174.900 0.005 0.000 1.177 432 G CA 1.393 46.495 45.100 0.005 0.000 0.773 432 G HN 0.324 nan 8.290 nan 0.000 0.573 433 V N 0.645 120.563 119.914 0.007 0.000 2.295 433 V HA -0.179 3.941 4.120 0.000 0.000 0.246 433 V C 3.144 179.241 176.094 0.006 0.000 1.049 433 V CA 2.398 64.702 62.300 0.007 0.000 1.024 433 V CB -1.107 30.721 31.823 0.009 0.000 0.648 433 V HN 0.410 nan 8.190 nan 0.000 0.447 434 T N 0.595 115.153 114.554 0.006 0.000 2.684 434 T HA -0.166 4.184 4.350 0.000 0.000 0.267 434 T C 1.946 176.648 174.700 0.004 0.000 1.036 434 T CA 1.735 63.839 62.100 0.005 0.000 1.148 434 T CB -0.831 68.041 68.868 0.006 0.000 0.863 434 T HN 0.634 nan 8.240 nan 0.000 0.436 435 G N 0.498 109.300 108.800 0.004 0.000 2.475 435 G HA2 0.074 4.034 3.960 0.000 0.000 0.220 435 G HA3 0.074 4.034 3.960 0.000 0.000 0.220 435 G C 1.235 176.137 174.900 0.003 0.000 1.125 435 G CA 1.117 46.219 45.100 0.004 0.000 0.755 435 G HN 1.027 nan 8.290 nan 0.000 0.565 436 G N -0.382 108.421 108.800 0.004 0.000 2.132 436 G HA2 -0.247 3.713 3.960 0.000 0.000 0.234 436 G HA3 -0.247 3.713 3.960 0.000 0.000 0.234 436 G C 0.778 175.680 174.900 0.003 0.000 0.989 436 G CA 0.296 45.398 45.100 0.003 0.000 0.676 436 G HN 0.781 nan 8.290 nan 0.000 0.522 437 I N -0.797 119.774 120.570 0.003 0.000 3.810 437 I HA 0.500 4.670 4.170 0.000 0.000 0.322 437 I C 0.920 177.039 176.117 0.003 0.000 1.288 437 I CA 0.377 61.679 61.300 0.002 0.000 1.143 437 I CB 0.091 38.093 38.000 0.002 0.000 1.012 437 I HN 0.207 nan 8.210 nan 0.000 0.423 438 M N 0.983 120.585 119.600 0.003 0.000 2.365 438 M HA 0.282 4.762 4.480 0.000 0.000 0.287 438 M C -0.659 175.644 176.300 0.004 0.000 1.154 438 M CA -0.431 54.871 55.300 0.004 0.000 0.941 438 M CB 2.944 35.547 32.600 0.004 0.000 1.704 438 M HN 0.147 nan 8.290 nan 0.000 0.479 439 S N 2.019 117.721 115.700 0.004 0.000 2.565 439 S HA 0.340 4.810 4.470 0.000 0.000 0.274 439 S C 0.598 175.202 174.600 0.006 0.000 1.309 439 S CA -0.604 57.599 58.200 0.005 0.000 1.043 439 S CB 1.714 64.916 63.200 0.004 0.000 0.939 439 S HN 0.815 nan 8.310 nan 0.000 0.504 440 K N 1.463 121.868 120.400 0.007 0.000 2.097 440 K HA -0.144 4.176 4.320 0.000 0.000 0.206 440 K C 2.030 178.635 176.600 0.009 0.000 1.049 440 K CA 1.637 57.929 56.287 0.009 0.000 0.933 440 K CB -0.174 32.331 32.500 0.009 0.000 0.717 440 K HN 0.750 nan 8.250 nan 0.000 0.442 441 E N -0.077 120.128 120.200 0.007 0.000 2.035 441 E HA -0.210 4.141 4.350 0.000 0.000 0.204 441 E C 1.996 178.600 176.600 0.006 0.000 1.025 441 E CA 2.168 58.572 56.400 0.007 0.000 0.835 441 E CB -0.156 29.547 29.700 0.005 0.000 0.764 441 E HN 0.283 nan 8.360 nan 0.000 0.457 442 T N 0.934 115.491 114.554 0.005 0.000 2.759 442 T HA -0.213 4.137 4.350 0.000 0.000 0.269 442 T C 1.909 176.611 174.700 0.004 0.000 1.042 442 T CA 1.283 63.385 62.100 0.003 0.000 1.140 442 T CB -0.323 68.546 68.868 0.002 0.000 0.864 442 T HN 0.290 nan 8.240 nan 0.000 0.455 443 A N 1.145 123.969 122.820 0.007 0.000 1.858 443 A HA -0.057 4.263 4.320 0.000 0.000 0.216 443 A C 2.627 180.219 177.584 0.014 0.000 1.190 443 A CA 1.545 53.588 52.037 0.010 0.000 0.617 443 A CB -1.121 17.886 19.000 0.012 0.000 0.827 443 A HN 0.349 nan 8.150 nan 0.000 0.443 444 V N -0.063 119.861 119.914 0.016 0.000 2.392 444 V HA -0.268 3.852 4.120 0.000 0.000 0.249 444 V C 3.007 179.111 176.094 0.017 0.000 1.059 444 V CA 2.010 64.323 62.300 0.022 0.000 1.051 444 V CB -1.227 30.607 31.823 0.020 0.000 0.658 444 V HN 0.626 nan 8.190 nan 0.000 0.455 445 A N -0.664 122.161 122.820 0.009 0.000 1.969 445 A HA -0.132 4.188 4.320 0.000 0.000 0.218 445 A C 2.278 179.859 177.584 -0.004 0.000 1.169 445 A CA 1.130 53.168 52.037 0.003 0.000 0.635 445 A CB -0.328 18.672 19.000 0.000 0.000 0.810 445 A HN 0.376 nan 8.150 nan 0.000 0.445 446 R N 0.063 120.561 120.500 -0.004 0.000 2.276 446 R HA 0.048 4.388 4.340 0.000 0.000 0.196 446 R C 0.219 176.507 176.300 -0.020 0.000 0.961 446 R CA -0.107 55.984 56.100 -0.014 0.000 1.024 446 R CB -0.681 29.612 30.300 -0.012 0.000 0.940 446 R HN 0.504 nan 8.270 nan 0.000 0.480 447 N N 2.286 120.985 118.700 -0.002 0.000 2.440 447 N HA -0.016 4.724 4.740 0.000 0.000 0.265 447 N C -1.886 173.605 175.510 -0.032 0.000 1.239 447 N CA -1.220 51.835 53.050 0.009 0.000 0.909 447 N CB 1.467 39.992 38.487 0.063 0.000 1.066 447 N HN -0.102 nan 8.380 nan 0.000 0.474 448 P HA -0.016 nan 4.420 nan 0.000 0.223 448 P C 0.403 177.531 177.300 -0.286 0.000 1.151 448 P CA 1.091 64.034 63.100 -0.262 0.000 0.787 448 P CB 0.008 31.447 31.700 -0.434 0.000 0.788 449 F N -1.554 118.392 119.950 -0.007 0.000 2.773 449 F HA 0.081 4.608 4.527 0.000 0.000 0.304 449 F C 0.771 176.568 175.800 -0.005 0.000 1.129 449 F CA -0.119 57.878 58.000 -0.005 0.000 1.378 449 F CB 0.107 39.105 39.000 -0.003 0.000 1.095 449 F HN -0.328 nan 8.300 nan 0.000 0.565 450 V N 0.318 120.300 119.914 0.114 0.000 2.459 450 V HA 0.412 4.532 4.120 0.000 0.000 0.295 450 V C 0.613 176.727 176.094 0.034 0.000 1.029 450 V CA 0.005 62.348 62.300 0.072 0.000 0.874 450 V CB 1.167 33.023 31.823 0.055 0.000 0.985 450 V HN 0.265 nan 8.190 nan 0.000 0.438 451 Q N 2.772 122.592 119.800 0.033 0.000 2.141 451 Q HA 0.198 4.538 4.340 0.000 0.000 0.194 451 Q C 1.011 177.016 176.000 0.008 0.000 0.975 451 Q CA 1.154 56.967 55.803 0.016 0.000 0.834 451 Q CB -0.466 28.283 28.738 0.020 0.000 0.916 451 Q HN 0.967 nan 8.270 nan 0.000 0.484 452 D N 0.813 121.220 120.400 0.012 0.000 2.460 452 D HA 0.497 5.137 4.640 0.000 0.000 0.232 452 D C -2.186 174.119 176.300 0.010 0.000 1.079 452 D CA -1.015 52.990 54.000 0.007 0.000 0.864 452 D CB 1.071 41.875 40.800 0.007 0.000 1.048 452 D HN 0.221 nan 8.370 nan 0.000 0.523 453 P HA -0.059 nan 4.420 nan 0.000 0.218 453 P C 1.964 179.269 177.300 0.008 0.000 1.148 453 P CA 1.997 65.102 63.100 0.009 0.000 0.822 453 P CB 0.310 32.013 31.700 0.005 0.000 0.784 454 E N 0.293 120.497 120.200 0.006 0.000 2.038 454 E HA -0.279 4.071 4.350 0.000 0.000 0.195 454 E C 2.182 178.786 176.600 0.007 0.000 1.000 454 E CA 2.215 58.619 56.400 0.006 0.000 0.803 454 E CB -1.917 27.785 29.700 0.004 0.000 0.750 454 E HN 0.420 nan 8.360 nan 0.000 0.448 455 E N 0.038 120.242 120.200 0.008 0.000 2.077 455 E HA -0.032 4.318 4.350 0.000 0.000 0.193 455 E C 2.239 178.845 176.600 0.009 0.000 0.989 455 E CA 2.393 58.798 56.400 0.008 0.000 0.800 455 E CB -1.156 28.549 29.700 0.009 0.000 0.746 455 E HN 0.875 nan 8.360 nan 0.000 0.452 456 E N -0.068 120.139 120.200 0.012 0.000 2.072 456 E HA 0.228 4.578 4.350 0.000 0.000 0.190 456 E C 2.596 179.203 176.600 0.012 0.000 0.982 456 E CA 1.908 58.316 56.400 0.014 0.000 0.803 456 E CB -1.391 28.321 29.700 0.021 0.000 0.755 456 E HN 1.134 nan 8.360 nan 0.000 0.453 457 L N 0.639 121.869 121.223 0.011 0.000 2.079 457 L HA 0.363 4.703 4.340 0.000 0.000 0.210 457 L C 3.048 179.923 176.870 0.007 0.000 1.081 457 L CA 2.872 57.717 54.840 0.009 0.000 0.752 457 L CB -1.649 40.415 42.059 0.008 0.000 0.896 457 L HN 0.693 nan 8.230 nan 0.000 0.433 458 A N -0.458 122.366 122.820 0.006 0.000 1.929 458 A HA 0.044 4.364 4.320 0.000 0.000 0.216 458 A C 2.734 180.321 177.584 0.005 0.000 1.176 458 A CA 2.405 54.445 52.037 0.005 0.000 0.628 458 A CB -0.761 18.241 19.000 0.005 0.000 0.816 458 A HN 0.905 nan 8.150 nan 0.000 0.444 459 R N -0.596 119.908 120.500 0.005 0.000 2.092 459 R HA 0.085 4.425 4.340 0.000 0.000 0.231 459 R C 2.404 178.706 176.300 0.003 0.000 1.119 459 R CA 2.104 58.206 56.100 0.004 0.000 0.970 459 R CB -2.043 28.259 30.300 0.005 0.000 0.864 459 R HN 1.085 nan 8.270 nan 0.000 0.440 460 I N 0.541 121.113 120.570 0.005 0.000 2.394 460 I HA 0.100 4.270 4.170 0.000 0.000 0.251 460 I C 2.599 178.718 176.117 0.003 0.000 1.136 460 I CA 2.516 63.818 61.300 0.004 0.000 1.425 460 I CB -1.609 36.395 38.000 0.006 0.000 1.079 460 I HN 0.701 nan 8.210 nan 0.000 0.425 461 E N 0.744 120.946 120.200 0.003 0.000 2.072 461 E HA -0.111 4.239 4.350 0.000 0.000 0.190 461 E C 2.181 178.782 176.600 0.002 0.000 0.982 461 E CA 1.958 58.360 56.400 0.003 0.000 0.803 461 E CB -1.256 28.446 29.700 0.003 0.000 0.755 461 E HN 1.021 nan 8.360 nan 0.000 0.453 462 E N 0.206 120.407 120.200 0.002 0.000 2.204 462 E HA -0.006 4.344 4.350 0.000 0.000 0.194 462 E C 2.225 178.825 176.600 0.000 0.000 0.989 462 E CA 1.998 58.399 56.400 0.001 0.000 0.824 462 E CB -1.180 28.520 29.700 0.001 0.000 0.756 462 E HN 0.847 nan 8.360 nan 0.000 0.477 463 E N -0.500 119.700 120.200 -0.000 0.000 2.023 463 E HA -0.075 4.275 4.350 0.000 0.000 0.196 463 E C 2.607 179.207 176.600 -0.001 0.000 1.003 463 E CA 3.229 59.628 56.400 -0.001 0.000 0.809 463 E CB -1.364 28.335 29.700 -0.002 0.000 0.755 463 E HN 1.044 nan 8.360 nan 0.000 0.449 464 M N 0.976 120.576 119.600 -0.000 0.000 2.082 464 M HA -0.112 4.368 4.480 0.000 0.000 0.258 464 M C 2.398 178.698 176.300 -0.000 0.000 1.069 464 M CA 3.340 58.639 55.300 -0.000 0.000 1.102 464 M CB -2.378 30.222 32.600 0.001 0.000 1.336 464 M HN 0.944 nan 8.290 nan 0.000 0.404 465 N N 0.133 118.833 118.700 0.000 0.000 2.573 465 N HA 0.195 4.935 4.740 0.000 0.000 0.187 465 N C 1.805 177.315 175.510 -0.000 0.000 1.107 465 N CA 2.556 55.606 53.050 0.000 0.000 0.918 465 N CB -0.834 37.653 38.487 0.001 0.000 0.966 465 N HN 1.040 nan 8.380 nan 0.000 0.448 466 Q N -1.512 118.288 119.800 -0.001 0.000 2.263 466 Q HA 0.418 4.758 4.340 0.000 0.000 0.196 466 Q C 1.666 177.665 176.000 -0.001 0.000 0.965 466 Q CA 0.971 56.773 55.803 -0.001 0.000 0.851 466 Q CB -0.948 27.789 28.738 -0.002 0.000 0.948 466 Q HN 1.103 nan 8.270 nan 0.000 0.516 467 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 467 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 467 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 467 Y CB 0.000 38.459 38.460 -0.003 0.000 1.050 467 Y HN 0.000 nan 8.280 nan 0.000 0.758