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 1ll4_1_B DATA FIRST_RESID 36 DATA SEQUENCE GGFRSVVYFV NWAIYGRGHN PQDLKADQFT HILYAFANIR PSGEVYLSDT DATA SEQUENCE WADTDKHYPG DKWDEPGNNV YGCIKQMYLL KKNNRNLKTL LSIGGWTYSP DATA SEQUENCE NFKTPASTEE GRKKFADTSL KLMKDLGFDG IDIDWEYPED EKQANDFVLL DATA SEQUENCE LKACREALDA YSAKHPNGKK FLLTIASPAG PQNYNKLKLA EMDKYLDFWN DATA SEQUENCE LMAYDFSGSW DKVSGHMSNV FPSTTKPEST PFSSDKAVKD YIKAGVPANK DATA SEQUENCE IVLGMPLYGR AFASTDGIGT SFNGVGGGSW ENGVWDYKDM PQQGAQVTEL DATA SEQUENCE EDIAASYSYD KNKRYLISYD TVKIAGKKAE YITKNGMGGG MWWESSSDKT DATA SEQUENCE GNESLVGTVV NGLGGTGKLE QRENELSYPE SVYDNLKNGM PS 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 36 G C 0.000 174.803 174.900 -0.162 0.000 0.946 36 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 37 G N -1.239 107.468 108.800 -0.156 0.000 2.510 37 G HA2 0.606 4.566 3.960 -0.000 0.000 0.280 37 G HA3 0.606 4.566 3.960 -0.000 0.000 0.280 37 G C -0.432 174.317 174.900 -0.252 0.000 1.386 37 G CA -0.875 44.060 45.100 -0.276 0.000 1.047 37 G HN 0.481 nan 8.290 nan 0.000 0.527 38 F N -0.501 119.456 119.950 0.012 0.000 2.380 38 F HA 0.470 4.997 4.527 -0.000 0.000 0.325 38 F C 1.277 177.089 175.800 0.019 0.000 1.136 38 F CA -0.315 57.691 58.000 0.010 0.000 1.171 38 F CB 1.066 40.081 39.000 0.024 0.000 1.230 38 F HN 0.047 nan 8.300 nan 0.000 0.554 39 R N 0.328 120.953 120.500 0.210 0.000 2.536 39 R HA 0.488 4.828 4.340 -0.000 0.000 0.279 39 R C -0.767 175.664 176.300 0.218 0.000 1.001 39 R CA -0.678 55.502 56.100 0.135 0.000 1.027 39 R CB 1.683 31.910 30.300 -0.123 0.000 1.096 39 R HN 0.561 nan 8.270 nan 0.000 0.502 40 S N 1.852 117.748 115.700 0.327 0.000 2.524 40 S HA 0.289 4.759 4.470 -0.000 0.000 0.227 40 S C -1.110 173.899 174.600 0.682 0.000 1.304 40 S CA -0.656 57.882 58.200 0.563 0.000 1.185 40 S CB 0.680 64.138 63.200 0.429 0.000 1.104 40 S HN 0.267 nan 8.310 nan 0.000 0.475 41 V N 4.909 125.191 119.914 0.613 0.000 2.398 41 V HA 0.678 4.798 4.120 -0.000 0.000 0.286 41 V C 0.055 176.443 176.094 0.490 0.000 1.026 41 V CA -0.581 62.000 62.300 0.468 0.000 0.868 41 V CB 1.466 33.498 31.823 0.350 0.000 0.982 41 V HN 0.612 nan 8.190 nan 0.000 0.443 42 V N 5.332 125.306 119.914 0.099 0.000 2.914 42 V HA 0.606 4.726 4.120 -0.000 0.000 0.314 42 V C -1.464 174.563 176.094 -0.112 0.000 1.084 42 V CA -0.617 61.697 62.300 0.023 0.000 0.963 42 V CB 2.509 33.967 31.823 -0.609 0.000 1.025 42 V HN 0.748 nan 8.190 nan 0.000 0.432 43 Y N 3.993 124.272 120.300 -0.035 0.000 2.342 43 Y HA 0.531 5.081 4.550 -0.000 0.000 0.334 43 Y C -0.376 175.338 175.900 -0.310 0.000 1.067 43 Y CA -0.286 57.721 58.100 -0.156 0.000 1.128 43 Y CB 1.642 39.963 38.460 -0.232 0.000 1.200 43 Y HN 0.590 nan 8.280 nan 0.000 0.464 44 F N 3.495 123.299 119.950 -0.244 0.000 2.444 44 F HA 0.644 5.171 4.527 -0.000 0.000 0.342 44 F C -1.236 174.242 175.800 -0.535 0.000 1.121 44 F CA -1.010 56.816 58.000 -0.290 0.000 0.997 44 F CB 0.857 39.797 39.000 -0.101 0.000 1.130 44 F HN 0.191 nan 8.300 nan 0.000 0.454 45 V N 7.857 127.061 119.914 -1.184 0.000 2.357 45 V HA 0.144 4.264 4.120 -0.000 0.000 0.284 45 V C 0.988 176.392 176.094 -1.151 0.000 1.018 45 V CA -0.485 61.007 62.300 -1.347 0.000 0.841 45 V CB 1.098 31.837 31.823 -1.808 0.000 0.991 45 V HN 0.957 nan 8.190 nan 0.000 0.437 46 N N 4.684 122.934 118.700 -0.750 0.000 2.247 46 N HA -0.279 4.461 4.740 -0.000 0.000 0.187 46 N C 1.485 177.031 175.510 0.060 0.000 0.885 46 N CA 3.016 55.930 53.050 -0.227 0.000 0.910 46 N CB -0.283 38.250 38.487 0.078 0.000 1.055 46 N HN 0.933 nan 8.380 nan 0.000 0.813 47 W N -0.086 121.205 121.300 -0.016 0.000 2.937 47 W HA 0.494 5.154 4.660 -0.000 0.000 0.245 47 W C 1.947 178.456 176.519 -0.017 0.000 1.306 47 W CA 0.387 57.822 57.345 0.150 0.000 1.470 47 W CB -0.586 28.948 29.460 0.123 0.000 1.132 47 W HN 0.100 nan 8.180 nan 0.000 0.675 48 A N 2.216 124.791 122.820 -0.407 0.000 2.067 48 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 48 A C 1.936 179.404 177.584 -0.192 0.000 1.158 48 A CA 1.431 53.215 52.037 -0.423 0.000 0.661 48 A CB -1.051 17.536 19.000 -0.689 0.000 0.801 48 A HN 0.707 nan 8.150 nan 0.000 0.452 49 I N -4.368 116.100 120.570 -0.169 0.000 3.176 49 I HA -0.049 4.121 4.170 -0.000 0.000 0.275 49 I C 1.578 177.562 176.117 -0.221 0.000 1.298 49 I CA 0.748 61.959 61.300 -0.148 0.000 1.445 49 I CB -0.298 37.607 38.000 -0.158 0.000 1.075 49 I HN 0.240 nan 8.210 nan 0.000 0.482 50 Y N 1.773 122.133 120.300 0.101 0.000 3.098 50 Y HA 0.424 4.974 4.550 -0.000 0.000 0.204 50 Y C 2.614 178.543 175.900 0.047 0.000 0.896 50 Y CA 0.940 59.104 58.100 0.106 0.000 1.051 50 Y CB -1.309 37.225 38.460 0.124 0.000 1.077 50 Y HN -0.108 nan 8.280 nan 0.000 0.463 51 G N -0.045 108.876 108.800 0.202 0.000 2.450 51 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 51 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 51 G C 1.549 176.417 174.900 -0.053 0.000 1.130 51 G CA 0.857 46.031 45.100 0.124 0.000 0.760 51 G HN 0.301 nan 8.290 nan 0.000 0.557 52 R N -0.294 119.962 120.500 -0.407 0.000 2.189 52 R HA 0.158 4.498 4.340 -0.000 0.000 0.218 52 R C 1.972 178.276 176.300 0.006 0.000 1.074 52 R CA 0.516 56.401 56.100 -0.359 0.000 0.991 52 R CB -0.110 29.864 30.300 -0.542 0.000 0.883 52 R HN 0.384 nan 8.270 nan 0.000 0.457 53 G N 1.151 109.975 108.800 0.040 0.000 2.179 53 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.257 53 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.257 53 G C -0.404 174.574 174.900 0.131 0.000 1.010 53 G CA 0.606 45.768 45.100 0.102 0.000 0.736 53 G HN 0.509 nan 8.290 nan 0.000 0.513 54 H N 0.572 119.621 119.070 -0.036 0.000 2.552 54 H HA 0.646 5.201 4.556 -0.000 0.000 0.311 54 H C 0.391 175.791 175.328 0.119 0.000 1.071 54 H CA -0.469 55.575 56.048 -0.008 0.000 1.307 54 H CB 0.455 30.134 29.762 -0.139 0.000 1.416 54 H HN 0.374 nan 8.280 nan 0.000 0.464 55 N N 4.892 123.569 118.700 -0.038 0.000 2.432 55 N HA 0.239 4.978 4.740 -0.000 0.000 0.292 55 N C -2.008 173.321 175.510 -0.302 0.000 1.193 55 N CA -1.715 51.306 53.050 -0.048 0.000 0.878 55 N CB 1.672 40.090 38.487 -0.116 0.000 1.252 55 N HN 0.375 nan 8.380 nan 0.000 0.520 56 P HA -0.144 nan 4.420 nan 0.000 0.218 56 P C 0.583 177.619 177.300 -0.440 0.000 1.148 56 P CA 1.315 63.952 63.100 -0.772 0.000 0.822 56 P CB 0.271 31.423 31.700 -0.914 0.000 0.784 57 Q N 0.153 119.709 119.800 -0.408 0.000 2.181 57 Q HA -0.142 4.198 4.340 -0.000 0.000 0.205 57 Q C 0.773 176.676 176.000 -0.163 0.000 0.980 57 Q CA 1.397 57.034 55.803 -0.277 0.000 0.862 57 Q CB -0.959 27.616 28.738 -0.272 0.000 0.905 57 Q HN 0.488 nan 8.270 nan 0.000 0.429 58 D N -0.420 119.898 120.400 -0.137 0.000 3.071 58 D HA 0.120 4.760 4.640 -0.000 0.000 0.259 58 D C -0.663 175.681 176.300 0.073 0.000 1.331 58 D CA -0.200 53.791 54.000 -0.015 0.000 0.861 58 D CB 0.212 41.041 40.800 0.049 0.000 1.059 58 D HN 0.043 nan 8.370 nan 0.000 0.486 59 L N 1.198 122.442 121.223 0.035 0.000 2.307 59 L HA 0.244 4.584 4.340 -0.000 0.000 0.284 59 L C 0.246 177.197 176.870 0.135 0.000 1.023 59 L CA -1.084 53.844 54.840 0.146 0.000 0.810 59 L CB 1.895 43.991 42.059 0.063 0.000 1.231 59 L HN -0.093 nan 8.230 nan 0.000 0.423 60 K N 3.512 124.021 120.400 0.181 0.000 2.121 60 K HA 0.318 4.638 4.320 -0.000 0.000 0.235 60 K C 1.007 177.670 176.600 0.104 0.000 1.200 60 K CA 0.517 56.845 56.287 0.068 0.000 1.115 60 K CB 0.060 32.555 32.500 -0.008 0.000 1.474 60 K HN 0.647 nan 8.250 nan 0.000 0.295 61 A N 2.910 125.801 122.820 0.118 0.000 2.024 61 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 61 A C 1.585 179.210 177.584 0.069 0.000 1.164 61 A CA 1.850 53.976 52.037 0.149 0.000 0.643 61 A CB -0.510 18.517 19.000 0.045 0.000 0.806 61 A HN 0.888 nan 8.150 nan 0.000 0.451 62 D N -0.725 119.665 120.400 -0.016 0.000 2.348 62 D HA -0.181 4.459 4.640 -0.000 0.000 0.216 62 D C 1.621 177.851 176.300 -0.117 0.000 0.970 62 D CA 1.131 55.099 54.000 -0.053 0.000 0.889 62 D CB -0.408 40.359 40.800 -0.056 0.000 0.912 62 D HN 0.672 nan 8.370 nan 0.000 0.524 63 Q N -1.036 118.618 119.800 -0.244 0.000 2.424 63 Q HA 0.088 4.428 4.340 -0.000 0.000 0.204 63 Q C -0.341 175.298 176.000 -0.602 0.000 0.933 63 Q CA 0.176 55.679 55.803 -0.500 0.000 0.929 63 Q CB 0.221 28.511 28.738 -0.747 0.000 1.037 63 Q HN 0.166 nan 8.270 nan 0.000 0.511 64 F N -1.855 118.087 119.950 -0.014 0.000 2.618 64 F HA 0.281 4.808 4.527 -0.000 0.000 0.332 64 F C 1.176 176.964 175.800 -0.020 0.000 1.061 64 F CA -0.565 57.450 58.000 0.025 0.000 0.974 64 F CB 1.783 40.812 39.000 0.048 0.000 1.310 64 F HN -0.141 nan 8.300 nan 0.000 0.491 65 T N -4.167 110.499 114.554 0.187 0.000 2.955 65 T HA 0.249 4.599 4.350 -0.000 0.000 0.251 65 T C -0.174 174.295 174.700 -0.384 0.000 1.002 65 T CA 0.221 62.224 62.100 -0.163 0.000 0.970 65 T CB -0.021 68.692 68.868 -0.259 0.000 1.091 65 T HN 0.475 nan 8.240 nan 0.000 0.495 66 H N 1.010 120.211 119.070 0.219 0.000 3.018 66 H HA 0.446 5.002 4.556 -0.000 0.000 0.334 66 H C -1.156 174.207 175.328 0.057 0.000 0.983 66 H CA -0.968 55.184 56.048 0.173 0.000 1.363 66 H CB 1.507 31.427 29.762 0.263 0.000 1.668 66 H HN 0.175 nan 8.280 nan 0.000 0.513 67 I N 4.195 124.830 120.570 0.109 0.000 2.359 67 I HA 0.191 4.361 4.170 -0.000 0.000 0.294 67 I C -0.017 176.118 176.117 0.030 0.000 0.987 67 I CA -0.740 60.548 61.300 -0.020 0.000 1.225 67 I CB 1.350 39.330 38.000 -0.034 0.000 1.366 67 I HN 0.294 nan 8.210 nan 0.000 0.466 68 L N 7.229 128.380 121.223 -0.119 0.000 2.325 68 L HA 0.348 4.688 4.340 -0.000 0.000 0.281 68 L C -0.663 176.207 176.870 0.001 0.000 1.004 68 L CA -0.507 54.240 54.840 -0.154 0.000 0.823 68 L CB 1.314 43.007 42.059 -0.610 0.000 1.236 68 L HN 0.341 nan 8.230 nan 0.000 0.415 69 Y N 3.562 123.857 120.300 -0.009 0.000 2.367 69 Y HA 0.691 5.241 4.550 -0.000 0.000 0.342 69 Y C -0.009 175.879 175.900 -0.020 0.000 0.979 69 Y CA -0.556 57.576 58.100 0.054 0.000 1.161 69 Y CB 1.043 39.616 38.460 0.189 0.000 1.155 69 Y HN 0.659 nan 8.280 nan 0.000 0.503 70 A N 6.193 128.786 122.820 -0.378 0.000 2.350 70 A HA 0.788 5.108 4.320 -0.000 0.000 0.324 70 A C -1.817 175.496 177.584 -0.452 0.000 1.118 70 A CA -0.426 51.226 52.037 -0.641 0.000 0.783 70 A CB 0.622 18.847 19.000 -1.293 0.000 1.236 70 A HN 0.636 nan 8.150 nan 0.000 0.457 71 F N 0.194 120.262 119.950 0.196 0.000 2.620 71 F HA 0.747 5.274 4.527 -0.000 0.000 0.320 71 F C 0.512 176.459 175.800 0.245 0.000 1.069 71 F CA -0.395 57.769 58.000 0.273 0.000 0.953 71 F CB 2.340 41.543 39.000 0.339 0.000 1.322 71 F HN 0.748 nan 8.300 nan 0.000 0.479 72 A N 1.787 124.875 122.820 0.447 0.000 2.340 72 A HA 0.652 4.972 4.320 -0.000 0.000 0.331 72 A C -0.804 176.754 177.584 -0.044 0.000 1.140 72 A CA -0.560 51.552 52.037 0.125 0.000 0.801 72 A CB 1.041 20.062 19.000 0.036 0.000 1.234 72 A HN 0.658 nan 8.150 nan 0.000 0.469 73 N N -0.226 118.149 118.700 -0.543 0.000 2.502 73 N HA 0.733 5.473 4.740 -0.000 0.000 0.280 73 N C -1.161 173.859 175.510 -0.818 0.000 1.223 73 N CA -0.411 52.075 53.050 -0.940 0.000 0.966 73 N CB 0.971 38.498 38.487 -1.600 0.000 1.203 73 N HN 0.441 nan 8.380 nan 0.000 0.565 74 I N 0.102 120.333 120.570 -0.564 0.000 2.689 74 I HA 0.485 4.655 4.170 -0.000 0.000 0.299 74 I C 0.405 176.516 176.117 -0.010 0.000 1.059 74 I CA -0.584 60.566 61.300 -0.250 0.000 1.055 74 I CB 1.776 39.579 38.000 -0.328 0.000 1.243 74 I HN 0.297 nan 8.210 nan 0.000 0.425 75 R N 3.854 124.404 120.500 0.083 0.000 2.758 75 R HA 0.446 4.786 4.340 -0.000 0.000 0.265 75 R C -1.825 174.450 176.300 -0.041 0.000 1.016 75 R CA -1.577 54.536 56.100 0.021 0.000 1.040 75 R CB 0.641 30.907 30.300 -0.058 0.000 1.152 75 R HN 0.273 nan 8.270 nan 0.000 0.503 76 P HA -0.220 nan 4.420 nan 0.000 0.217 76 P C 1.006 178.284 177.300 -0.037 0.000 1.148 76 P CA 1.562 64.628 63.100 -0.057 0.000 0.834 76 P CB 0.173 31.840 31.700 -0.055 0.000 0.783 77 S N -2.131 113.550 115.700 -0.031 0.000 2.419 77 S HA -0.005 4.465 4.470 -0.000 0.000 0.233 77 S C 1.850 176.457 174.600 0.012 0.000 1.016 77 S CA 1.223 59.414 58.200 -0.016 0.000 0.974 77 S CB -1.271 61.913 63.200 -0.027 0.000 0.786 77 S HN 0.325 nan 8.310 nan 0.000 0.492 78 G N 0.623 109.439 108.800 0.027 0.000 2.211 78 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.201 78 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.201 78 G C -0.199 174.737 174.900 0.061 0.000 0.997 78 G CA 0.011 45.173 45.100 0.104 0.000 0.652 78 G HN 0.600 nan 8.290 nan 0.000 0.500 79 E N 1.139 121.342 120.200 0.005 0.000 2.299 79 E HA 0.407 4.757 4.350 -0.000 0.000 0.272 79 E C 0.213 176.805 176.600 -0.013 0.000 1.043 79 E CA -0.257 56.129 56.400 -0.024 0.000 0.895 79 E CB 0.758 30.445 29.700 -0.022 0.000 1.011 79 E HN 0.127 nan 8.360 nan 0.000 0.432 80 V N 6.363 126.187 119.914 -0.150 0.000 2.546 80 V HA 0.280 4.400 4.120 -0.000 0.000 0.284 80 V C -0.450 175.638 176.094 -0.011 0.000 1.050 80 V CA -0.163 62.002 62.300 -0.226 0.000 0.981 80 V CB 0.312 31.822 31.823 -0.521 0.000 0.990 80 V HN 0.603 nan 8.190 nan 0.000 0.474 81 Y N 2.327 122.536 120.300 -0.151 0.000 2.597 81 Y HA 0.710 5.260 4.550 -0.000 0.000 0.340 81 Y C -1.055 174.830 175.900 -0.026 0.000 1.097 81 Y CA -1.649 56.403 58.100 -0.079 0.000 1.037 81 Y CB 1.241 39.651 38.460 -0.082 0.000 1.305 81 Y HN 0.369 nan 8.280 nan 0.000 0.463 82 L N 2.994 124.298 121.223 0.136 0.000 2.418 82 L HA 0.178 4.518 4.340 -0.000 0.000 0.274 82 L C 0.887 177.833 176.870 0.126 0.000 1.135 82 L CA -0.145 54.769 54.840 0.124 0.000 0.870 82 L CB 1.182 43.357 42.059 0.194 0.000 1.154 82 L HN 0.944 nan 8.230 nan 0.000 0.462 83 S N 1.044 116.801 115.700 0.095 0.000 2.442 83 S HA -0.132 4.338 4.470 -0.000 0.000 0.236 83 S C 0.562 175.313 174.600 0.252 0.000 1.007 83 S CA 1.161 59.454 58.200 0.155 0.000 0.965 83 S CB -0.186 63.194 63.200 0.299 0.000 0.773 83 S HN 0.730 nan 8.310 nan 0.000 0.504 84 D N 0.080 120.654 120.400 0.290 0.000 2.584 84 D HA 0.096 4.736 4.640 -0.000 0.000 0.238 84 D C 0.908 177.409 176.300 0.335 0.000 1.302 84 D CA 0.057 54.259 54.000 0.336 0.000 0.884 84 D CB 0.286 41.331 40.800 0.407 0.000 1.456 84 D HN 0.108 nan 8.370 nan 0.000 0.528 85 T N -0.661 114.071 114.554 0.297 0.000 2.897 85 T HA -0.158 4.192 4.350 -0.000 0.000 0.271 85 T C 1.783 176.661 174.700 0.297 0.000 1.084 85 T CA 0.568 62.825 62.100 0.263 0.000 1.123 85 T CB -0.398 68.610 68.868 0.233 0.000 0.865 85 T HN 0.574 nan 8.240 nan 0.000 0.496 86 W N 2.013 123.425 121.300 0.185 0.000 2.352 86 W HA -0.117 4.543 4.660 -0.000 0.000 0.322 86 W C 2.585 179.200 176.519 0.160 0.000 1.208 86 W CA 1.366 58.817 57.345 0.177 0.000 1.286 86 W CB -0.675 28.918 29.460 0.222 0.000 1.167 86 W HN 0.410 nan 8.180 nan 0.000 0.469 87 A N 1.122 124.054 122.820 0.187 0.000 1.865 87 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 87 A C 1.624 179.258 177.584 0.083 0.000 1.191 87 A CA 2.471 54.538 52.037 0.051 0.000 0.623 87 A CB -1.305 17.847 19.000 0.253 0.000 0.826 87 A HN 0.371 nan 8.150 nan 0.000 0.444 88 D N -0.824 119.700 120.400 0.206 0.000 2.087 88 D HA -0.107 4.533 4.640 -0.000 0.000 0.192 88 D C 1.988 178.275 176.300 -0.022 0.000 0.993 88 D CA 2.539 56.646 54.000 0.177 0.000 0.828 88 D CB -0.495 40.453 40.800 0.247 0.000 0.968 88 D HN 0.631 nan 8.370 nan 0.000 0.448 89 T N -3.898 110.642 114.554 -0.023 0.000 2.986 89 T HA 0.142 4.492 4.350 -0.000 0.000 0.264 89 T C 0.768 175.428 174.700 -0.067 0.000 0.964 89 T CA -0.288 61.753 62.100 -0.098 0.000 0.895 89 T CB 0.565 69.397 68.868 -0.060 0.000 1.163 89 T HN -0.168 nan 8.240 nan 0.000 0.517 90 D N 1.018 121.368 120.400 -0.084 0.000 2.470 90 D HA 0.175 4.815 4.640 -0.000 0.000 0.238 90 D C 0.679 176.798 176.300 -0.303 0.000 1.054 90 D CA 0.104 54.083 54.000 -0.035 0.000 0.896 90 D CB 0.164 41.080 40.800 0.193 0.000 1.118 90 D HN 0.388 nan 8.370 nan 0.000 0.497 91 K N 1.242 121.113 120.400 -0.881 0.000 2.524 91 K HA -0.066 4.254 4.320 -0.000 0.000 0.279 91 K C -0.747 175.437 176.600 -0.695 0.000 0.993 91 K CA 0.231 55.732 56.287 -1.310 0.000 1.030 91 K CB 0.254 31.800 32.500 -1.590 0.000 0.891 91 K HN -0.082 nan 8.250 nan 0.000 0.488 92 H N 2.854 121.452 119.070 -0.786 0.000 2.519 92 H HA 0.202 4.758 4.556 -0.000 0.000 0.316 92 H C -0.901 174.117 175.328 -0.515 0.000 1.065 92 H CA -0.256 55.344 56.048 -0.746 0.000 1.264 92 H CB 0.350 29.415 29.762 -1.161 0.000 1.413 92 H HN 0.436 nan 8.280 nan 0.000 0.465 93 Y N 3.017 123.199 120.300 -0.195 0.000 2.334 93 Y HA 0.226 4.776 4.550 -0.000 0.000 0.325 93 Y C -1.599 174.251 175.900 -0.083 0.000 1.308 93 Y CA -2.365 55.664 58.100 -0.118 0.000 1.389 93 Y CB 0.311 38.687 38.460 -0.140 0.000 1.328 93 Y HN 0.572 nan 8.280 nan 0.000 0.532 94 P HA -0.041 nan 4.420 nan 0.000 0.257 94 P C 0.356 177.681 177.300 0.043 0.000 1.162 94 P CA 2.228 65.377 63.100 0.081 0.000 0.762 94 P CB -0.025 31.722 31.700 0.078 0.000 0.753 95 G N 2.369 111.180 108.800 0.018 0.000 2.231 95 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.206 95 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.206 95 G C -0.381 174.503 174.900 -0.027 0.000 0.996 95 G CA -0.499 44.599 45.100 -0.004 0.000 0.645 95 G HN 0.498 nan 8.290 nan 0.000 0.498 96 D N 1.792 122.144 120.400 -0.078 0.000 2.329 96 D HA 0.449 5.089 4.640 -0.000 0.000 0.232 96 D C 0.387 176.576 176.300 -0.184 0.000 1.088 96 D CA -0.159 53.713 54.000 -0.213 0.000 0.835 96 D CB 1.202 41.645 40.800 -0.596 0.000 1.078 96 D HN 0.268 nan 8.370 nan 0.000 0.495 97 K N 1.551 121.905 120.400 -0.076 0.000 2.451 97 K HA -0.024 4.296 4.320 -0.000 0.000 0.280 97 K C 0.632 177.247 176.600 0.025 0.000 1.020 97 K CA -0.062 56.239 56.287 0.025 0.000 1.008 97 K CB 1.052 33.592 32.500 0.067 0.000 0.917 97 K HN 0.536 nan 8.250 nan 0.000 0.478 98 W N 2.506 123.875 121.300 0.114 0.000 2.407 98 W HA -0.203 4.457 4.660 -0.000 0.000 0.305 98 W C 1.711 178.273 176.519 0.073 0.000 1.196 98 W CA 1.492 58.884 57.345 0.078 0.000 1.311 98 W CB 0.042 29.435 29.460 -0.113 0.000 1.135 98 W HN 0.797 nan 8.180 nan 0.000 0.514 99 D N -0.105 120.490 120.400 0.325 0.000 1.966 99 D HA -0.177 4.463 4.640 -0.000 0.000 0.256 99 D C 0.068 176.472 176.300 0.174 0.000 0.991 99 D CA 1.094 55.220 54.000 0.210 0.000 0.928 99 D CB -1.339 39.551 40.800 0.149 0.000 1.166 99 D HN 0.171 nan 8.370 nan 0.000 0.469 100 E N 0.135 120.415 120.200 0.133 0.000 7.375 100 E HA -0.141 4.209 4.350 -0.000 0.000 0.453 100 E C -2.180 174.484 176.600 0.108 0.000 0.326 100 E CA -0.187 56.282 56.400 0.116 0.000 0.628 100 E CB -0.316 29.464 29.700 0.132 0.000 0.945 100 E HN 0.326 nan 8.360 nan 0.000 0.319 101 P HA 0.323 nan 4.420 nan 0.000 0.269 101 P C 0.421 177.758 177.300 0.063 0.000 1.215 101 P CA 0.872 64.010 63.100 0.063 0.000 0.780 101 P CB 0.951 32.678 31.700 0.044 0.000 0.898 102 G N 0.902 109.736 108.800 0.056 0.000 2.619 102 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 102 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 102 G C -0.938 174.002 174.900 0.067 0.000 1.256 102 G CA -0.750 44.377 45.100 0.045 0.000 0.826 102 G HN 0.795 nan 8.290 nan 0.000 0.619 103 N N 1.102 119.834 118.700 0.054 0.000 2.437 103 N HA 0.451 5.191 4.740 -0.000 0.000 0.243 103 N C -0.303 175.291 175.510 0.140 0.000 1.041 103 N CA -0.415 52.687 53.050 0.087 0.000 0.940 103 N CB 0.262 38.763 38.487 0.023 0.000 1.133 103 N HN 0.561 nan 8.380 nan 0.000 0.506 104 N N 1.638 120.429 118.700 0.150 0.000 2.335 104 N HA 0.404 5.144 4.740 -0.000 0.000 0.304 104 N C -1.013 174.279 175.510 -0.365 0.000 1.135 104 N CA -0.523 52.481 53.050 -0.077 0.000 0.817 104 N CB 1.856 40.231 38.487 -0.186 0.000 1.294 104 N HN 0.156 nan 8.380 nan 0.000 0.497 105 V N 0.082 119.504 119.914 -0.820 0.000 2.532 105 V HA 0.595 4.715 4.120 -0.000 0.000 0.295 105 V C -0.575 174.811 176.094 -1.180 0.000 1.041 105 V CA -0.417 61.283 62.300 -1.000 0.000 0.926 105 V CB 0.504 31.658 31.823 -1.115 0.000 0.992 105 V HN 0.613 nan 8.190 nan 0.000 0.457 106 Y N 1.670 121.719 120.300 -0.418 0.000 3.334 106 Y HA 0.805 5.355 4.550 -0.000 0.000 0.288 106 Y C 1.425 177.130 175.900 -0.324 0.000 1.847 106 Y CA 0.273 58.132 58.100 -0.402 0.000 0.836 106 Y CB -0.072 38.066 38.460 -0.538 0.000 1.351 106 Y HN 1.091 nan 8.280 nan 0.000 0.673 107 G N 0.099 108.843 108.800 -0.093 0.000 2.601 107 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.261 107 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.261 107 G C 0.653 175.562 174.900 0.015 0.000 1.289 107 G CA -0.105 44.935 45.100 -0.100 0.000 0.920 107 G HN 0.806 nan 8.290 nan 0.000 0.571 108 C N -0.580 118.705 119.300 -0.025 0.000 2.448 108 C HA 0.123 4.582 4.460 -0.000 0.000 0.280 108 C C 3.003 177.724 174.990 -0.449 0.000 1.398 108 C CA 1.151 60.049 59.018 -0.199 0.000 1.774 108 C CB -1.424 26.299 27.740 -0.030 0.000 1.888 108 C HN 0.522 nan 8.230 nan 0.000 0.519 109 I N 1.467 121.763 120.570 -0.457 0.000 2.179 109 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 109 I C 2.544 178.377 176.117 -0.472 0.000 1.088 109 I CA 1.634 62.593 61.300 -0.567 0.000 1.357 109 I CB -0.389 37.304 38.000 -0.513 0.000 1.051 109 I HN 0.268 nan 8.210 nan 0.000 0.409 110 K N -0.111 120.054 120.400 -0.392 0.000 2.057 110 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 110 K C 2.122 178.568 176.600 -0.256 0.000 1.049 110 K CA 1.273 57.365 56.287 -0.324 0.000 0.931 110 K CB 0.004 32.312 32.500 -0.320 0.000 0.714 110 K HN 0.226 nan 8.250 nan 0.000 0.440 111 Q N 0.204 119.816 119.800 -0.314 0.000 2.124 111 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 111 Q C 2.058 177.834 176.000 -0.373 0.000 0.977 111 Q CA 1.561 57.138 55.803 -0.376 0.000 0.850 111 Q CB -0.192 28.216 28.738 -0.550 0.000 0.901 111 Q HN 0.457 nan 8.270 nan 0.000 0.429 112 M N -1.057 118.292 119.600 -0.418 0.000 2.200 112 M HA -0.159 4.321 4.480 -0.000 0.000 0.265 112 M C 1.921 178.036 176.300 -0.309 0.000 1.066 112 M CA 1.121 56.187 55.300 -0.390 0.000 1.127 112 M CB -0.252 32.072 32.600 -0.462 0.000 1.379 112 M HN 0.132 nan 8.290 nan 0.000 0.420 113 Y N 0.995 121.063 120.300 -0.387 0.000 2.242 113 Y HA -0.175 4.375 4.550 -0.000 0.000 0.291 113 Y C 1.786 177.557 175.900 -0.216 0.000 1.137 113 Y CA 1.562 59.479 58.100 -0.305 0.000 1.181 113 Y CB -0.157 38.100 38.460 -0.339 0.000 0.989 113 Y HN 0.086 nan 8.280 nan 0.000 0.527 114 L N -0.704 120.399 121.223 -0.199 0.000 2.093 114 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 114 L C 2.382 179.109 176.870 -0.237 0.000 1.085 114 L CA 0.981 55.700 54.840 -0.202 0.000 0.755 114 L CB -0.600 41.367 42.059 -0.153 0.000 0.904 114 L HN 0.270 nan 8.230 nan 0.000 0.435 115 L N -0.393 120.683 121.223 -0.244 0.000 2.046 115 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 115 L C 2.724 179.475 176.870 -0.199 0.000 1.077 115 L CA 1.351 56.068 54.840 -0.204 0.000 0.747 115 L CB -0.410 41.527 42.059 -0.203 0.000 0.896 115 L HN 0.230 nan 8.230 nan 0.000 0.432 116 K N 0.020 120.263 120.400 -0.261 0.000 2.057 116 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 116 K C 2.152 178.582 176.600 -0.284 0.000 1.049 116 K CA 1.216 57.347 56.287 -0.260 0.000 0.931 116 K CB -0.048 32.261 32.500 -0.318 0.000 0.714 116 K HN 0.255 nan 8.250 nan 0.000 0.440 117 K N 0.629 120.794 120.400 -0.391 0.000 2.057 117 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 117 K C 1.856 178.350 176.600 -0.176 0.000 1.049 117 K CA 1.205 57.312 56.287 -0.300 0.000 0.931 117 K CB 0.002 32.330 32.500 -0.287 0.000 0.714 117 K HN 0.135 nan 8.250 nan 0.000 0.440 118 N N 0.713 119.318 118.700 -0.160 0.000 2.250 118 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 118 N C 0.006 175.461 175.510 -0.092 0.000 1.017 118 N CA 0.777 53.762 53.050 -0.110 0.000 0.866 118 N CB 0.049 38.475 38.487 -0.101 0.000 0.985 118 N HN 0.205 nan 8.380 nan 0.000 0.429 119 N N 1.561 120.202 118.700 -0.097 0.000 2.626 119 N HA 0.181 4.921 4.740 -0.000 0.000 0.242 119 N C 0.302 175.770 175.510 -0.071 0.000 1.005 119 N CA -0.294 52.715 53.050 -0.068 0.000 0.905 119 N CB 1.352 39.809 38.487 -0.050 0.000 1.128 119 N HN -0.035 nan 8.380 nan 0.000 0.512 120 R N 0.801 121.263 120.500 -0.063 0.000 2.280 120 R HA -0.033 4.307 4.340 -0.000 0.000 0.207 120 R C 0.879 177.155 176.300 -0.040 0.000 1.043 120 R CA 0.511 56.578 56.100 -0.056 0.000 1.006 120 R CB -0.366 29.904 30.300 -0.050 0.000 0.885 120 R HN 0.457 nan 8.270 nan 0.000 0.467 121 N N 0.396 119.074 118.700 -0.038 0.000 2.322 121 N HA -0.016 4.724 4.740 -0.000 0.000 0.194 121 N C -0.727 174.752 175.510 -0.051 0.000 1.126 121 N CA -0.018 53.009 53.050 -0.037 0.000 0.845 121 N CB 0.203 38.669 38.487 -0.034 0.000 0.976 121 N HN -0.038 nan 8.380 nan 0.000 0.475 122 L N 1.202 122.403 121.223 -0.038 0.000 2.255 122 L HA 0.416 4.756 4.340 -0.000 0.000 0.289 122 L C -0.468 176.403 176.870 0.002 0.000 1.046 122 L CA -0.351 54.473 54.840 -0.026 0.000 0.816 122 L CB 0.511 42.562 42.059 -0.013 0.000 1.197 122 L HN -0.117 nan 8.230 nan 0.000 0.427 123 K N 1.981 122.404 120.400 0.038 0.000 2.090 123 K HA 0.745 5.065 4.320 -0.000 0.000 0.249 123 K C -0.334 176.394 176.600 0.212 0.000 0.995 123 K CA -0.448 55.944 56.287 0.174 0.000 0.914 123 K CB 1.386 34.087 32.500 0.335 0.000 1.057 123 K HN 0.696 nan 8.250 nan 0.000 0.462 124 T N -0.835 113.874 114.554 0.257 0.000 2.893 124 T HA 0.695 5.045 4.350 -0.000 0.000 0.293 124 T C -0.984 173.974 174.700 0.431 0.000 1.027 124 T CA -0.955 61.323 62.100 0.296 0.000 0.988 124 T CB 0.744 69.724 68.868 0.186 0.000 1.043 124 T HN 0.135 nan 8.240 nan 0.000 0.461 125 L N 2.067 123.474 121.223 0.307 0.000 2.381 125 L HA 0.550 4.890 4.340 -0.000 0.000 0.268 125 L C -0.397 176.294 176.870 -0.298 0.000 0.997 125 L CA -0.906 53.983 54.840 0.082 0.000 0.818 125 L CB 2.147 44.229 42.059 0.038 0.000 1.310 125 L HN 0.706 nan 8.230 nan 0.000 0.416 126 L N 1.544 122.244 121.223 -0.871 0.000 2.331 126 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 126 L C -0.006 176.745 176.870 -0.198 0.000 1.106 126 L CA 0.101 54.421 54.840 -0.867 0.000 0.824 126 L CB 1.468 42.954 42.059 -0.955 0.000 1.142 126 L HN 0.682 nan 8.230 nan 0.000 0.443 127 S N 5.205 120.929 115.700 0.040 0.000 2.449 127 S HA 0.637 5.107 4.470 -0.000 0.000 0.310 127 S C -0.615 174.268 174.600 0.472 0.000 1.096 127 S CA -0.631 57.746 58.200 0.295 0.000 1.095 127 S CB 0.744 64.172 63.200 0.380 0.000 1.007 127 S HN 0.459 nan 8.310 nan 0.000 0.474 128 I N 4.597 125.463 120.570 0.492 0.000 2.389 128 I HA 0.712 4.882 4.170 -0.000 0.000 0.288 128 I C 0.852 177.281 176.117 0.520 0.000 0.999 128 I CA -0.232 61.325 61.300 0.428 0.000 1.129 128 I CB 1.404 39.589 38.000 0.309 0.000 1.288 128 I HN 0.933 nan 8.210 nan 0.000 0.444 129 G N 4.078 113.034 108.800 0.260 0.000 2.390 129 G HA2 0.396 4.356 3.960 -0.000 0.000 0.202 129 G HA3 0.396 4.356 3.960 -0.000 0.000 0.202 129 G C -0.083 174.430 174.900 -0.645 0.000 1.210 129 G CA 0.111 45.269 45.100 0.097 0.000 1.271 129 G HN 1.598 nan 8.290 nan 0.000 0.543 130 G N -2.090 106.214 108.800 -0.826 0.000 2.570 130 G HA2 0.176 4.136 3.960 -0.000 0.000 0.686 130 G HA3 0.176 4.136 3.960 -0.000 0.000 0.686 130 G C 0.632 175.216 174.900 -0.527 0.000 1.257 130 G CA 0.416 44.767 45.100 -1.247 0.000 0.846 130 G HN 1.901 nan 8.290 nan 0.000 0.627 131 W N 0.376 121.403 121.300 -0.454 0.000 2.335 131 W HA -0.174 4.486 4.660 0.000 0.000 0.311 131 W C 2.175 178.535 176.519 -0.266 0.000 1.213 131 W CA 2.546 59.702 57.345 -0.316 0.000 1.274 131 W CB -0.578 28.727 29.460 -0.259 0.000 1.148 131 W HN 0.646 nan 8.180 nan 0.000 0.498 132 T N 0.012 114.303 114.554 -0.438 0.000 2.803 132 T HA -0.252 4.098 4.350 -0.000 0.000 0.269 132 T C 1.195 175.679 174.700 -0.359 0.000 1.052 132 T CA 1.836 63.667 62.100 -0.449 0.000 1.136 132 T CB -0.580 68.005 68.868 -0.472 0.000 0.864 132 T HN 0.327 nan 8.240 nan 0.000 0.467 133 Y N -0.132 119.963 120.300 -0.342 0.000 2.444 133 Y HA 0.235 4.785 4.550 -0.000 0.000 0.249 133 Y C 2.587 178.271 175.900 -0.361 0.000 1.134 133 Y CA -0.669 57.229 58.100 -0.336 0.000 1.261 133 Y CB 0.366 38.618 38.460 -0.348 0.000 1.143 133 Y HN 0.079 nan 8.280 nan 0.000 0.523 134 S N 1.237 116.826 115.700 -0.185 0.000 2.442 134 S HA -0.095 4.375 4.470 -0.000 0.000 0.236 134 S C -0.715 173.798 174.600 -0.144 0.000 1.007 134 S CA 0.764 58.937 58.200 -0.045 0.000 0.965 134 S CB -1.071 62.062 63.200 -0.112 0.000 0.773 134 S HN 0.438 nan 8.310 nan 0.000 0.504 135 P HA -0.162 nan 4.420 nan 0.000 0.217 135 P C 0.136 177.334 177.300 -0.171 0.000 1.151 135 P CA 1.181 64.178 63.100 -0.171 0.000 0.849 135 P CB -0.405 31.193 31.700 -0.171 0.000 0.787 136 N N -1.634 116.929 118.700 -0.229 0.000 3.131 136 N HA 0.117 4.857 4.740 -0.000 0.000 0.312 136 N C 0.030 175.261 175.510 -0.465 0.000 1.433 136 N CA -0.413 52.469 53.050 -0.280 0.000 1.141 136 N CB 0.028 38.373 38.487 -0.237 0.000 1.431 136 N HN 0.055 nan 8.380 nan 0.000 0.523 137 F N 1.483 121.083 119.950 -0.584 0.000 2.557 137 F HA 0.174 4.701 4.527 -0.000 0.000 0.278 137 F C 2.319 177.578 175.800 -0.902 0.000 1.051 137 F CA 0.193 57.625 58.000 -0.946 0.000 1.357 137 F CB 0.200 38.029 39.000 -1.951 0.000 1.104 137 F HN 0.092 nan 8.300 nan 0.000 0.654 138 K N -0.167 119.948 120.400 -0.475 0.000 2.074 138 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 138 K C 1.573 178.122 176.600 -0.086 0.000 1.048 138 K CA 2.181 58.374 56.287 -0.157 0.000 0.926 138 K CB -1.373 31.169 32.500 0.069 0.000 0.713 138 K HN 0.197 nan 8.250 nan 0.000 0.444 139 T N 1.760 116.255 114.554 -0.098 0.000 2.701 139 T HA -0.065 4.285 4.350 -0.000 0.000 0.263 139 T C -0.801 173.867 174.700 -0.055 0.000 1.040 139 T CA 1.237 63.301 62.100 -0.059 0.000 1.147 139 T CB -1.109 67.722 68.868 -0.061 0.000 0.865 139 T HN 0.290 nan 8.240 nan 0.000 0.426 140 P HA -0.007 nan 4.420 nan 0.000 0.217 140 P C 1.507 178.788 177.300 -0.033 0.000 1.150 140 P CA 1.403 64.483 63.100 -0.033 0.000 0.832 140 P CB -0.229 31.468 31.700 -0.006 0.000 0.787 141 A N 0.791 123.559 122.820 -0.086 0.000 2.070 141 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 141 A C 2.317 179.920 177.584 0.031 0.000 1.159 141 A CA 1.938 53.948 52.037 -0.045 0.000 0.656 141 A CB -1.396 17.555 19.000 -0.082 0.000 0.800 141 A HN 0.404 nan 8.150 nan 0.000 0.453 142 S N -0.688 115.028 115.700 0.027 0.000 2.489 142 S HA 0.038 4.508 4.470 -0.000 0.000 0.228 142 S C 0.973 175.591 174.600 0.029 0.000 0.995 142 S CA 0.764 58.989 58.200 0.042 0.000 0.934 142 S CB -0.781 62.441 63.200 0.037 0.000 0.771 142 S HN 0.772 nan 8.310 nan 0.000 0.522 143 T N -1.457 113.108 114.554 0.019 0.000 2.932 143 T HA 0.582 4.932 4.350 -0.000 0.000 0.289 143 T C 0.451 175.164 174.700 0.021 0.000 1.039 143 T CA -0.668 61.444 62.100 0.019 0.000 1.024 143 T CB 1.981 70.857 68.868 0.014 0.000 1.090 143 T HN -0.065 nan 8.240 nan 0.000 0.496 144 E N 0.646 120.859 120.200 0.021 0.000 2.110 144 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 144 E C 1.665 178.282 176.600 0.028 0.000 0.988 144 E CA 1.636 58.050 56.400 0.023 0.000 0.804 144 E CB -0.261 29.451 29.700 0.021 0.000 0.745 144 E HN 0.800 nan 8.360 nan 0.000 0.458 145 E N -0.676 119.538 120.200 0.024 0.000 2.051 145 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 145 E C 2.052 178.674 176.600 0.037 0.000 0.991 145 E CA 1.282 57.697 56.400 0.026 0.000 0.799 145 E CB -0.783 28.927 29.700 0.017 0.000 0.748 145 E HN 0.385 nan 8.360 nan 0.000 0.449 146 G N 0.805 109.626 108.800 0.035 0.000 2.421 146 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 146 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 146 G C 1.547 176.502 174.900 0.092 0.000 1.171 146 G CA 0.857 45.987 45.100 0.049 0.000 0.775 146 G HN 0.118 nan 8.290 nan 0.000 0.543 147 R N -0.052 120.488 120.500 0.067 0.000 2.075 147 R HA 0.028 4.368 4.340 -0.000 0.000 0.232 147 R C 2.613 178.991 176.300 0.130 0.000 1.126 147 R CA 1.160 57.310 56.100 0.083 0.000 0.963 147 R CB -0.194 30.122 30.300 0.027 0.000 0.858 147 R HN 0.092 nan 8.270 nan 0.000 0.435 148 K N 1.133 121.584 120.400 0.086 0.000 2.044 148 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 148 K C 1.879 178.532 176.600 0.089 0.000 1.049 148 K CA 1.557 57.890 56.287 0.077 0.000 0.927 148 K CB -0.214 32.316 32.500 0.050 0.000 0.713 148 K HN -0.009 nan 8.250 nan 0.000 0.443 149 K N -0.680 119.772 120.400 0.087 0.000 2.097 149 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 149 K C 2.011 178.663 176.600 0.088 0.000 1.050 149 K CA 1.067 57.394 56.287 0.066 0.000 0.938 149 K CB -0.313 32.217 32.500 0.050 0.000 0.718 149 K HN 0.067 nan 8.250 nan 0.000 0.442 150 F N 0.966 120.916 119.950 0.000 0.000 2.075 150 F HA -0.151 4.375 4.527 -0.000 0.000 0.297 150 F C 2.006 177.814 175.800 0.013 0.000 1.113 150 F CA 1.687 59.691 58.000 0.007 0.000 1.218 150 F CB -0.721 38.293 39.000 0.024 0.000 0.984 150 F HN 0.102 nan 8.300 nan 0.000 0.472 151 A N 0.145 123.151 122.820 0.309 0.000 1.892 151 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 151 A C 1.983 179.596 177.584 0.050 0.000 1.188 151 A CA 2.233 54.385 52.037 0.191 0.000 0.631 151 A CB -1.158 17.933 19.000 0.152 0.000 0.822 151 A HN 0.481 nan 8.150 nan 0.000 0.447 152 D N -0.573 119.846 120.400 0.032 0.000 2.117 152 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 152 D C 2.365 178.633 176.300 -0.053 0.000 0.982 152 D CA 2.172 56.168 54.000 -0.006 0.000 0.828 152 D CB -0.783 40.021 40.800 0.007 0.000 0.967 152 D HN 0.642 nan 8.370 nan 0.000 0.464 153 T N -1.632 112.874 114.554 -0.081 0.000 2.821 153 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 153 T C 2.166 176.773 174.700 -0.155 0.000 1.046 153 T CA 1.353 63.386 62.100 -0.112 0.000 1.139 153 T CB -0.415 68.380 68.868 -0.122 0.000 0.871 153 T HN -0.090 nan 8.240 nan 0.000 0.454 154 S N 1.829 117.393 115.700 -0.228 0.000 2.359 154 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 154 S C 1.867 176.379 174.600 -0.146 0.000 1.035 154 S CA 1.208 59.274 58.200 -0.224 0.000 1.018 154 S CB -0.654 62.396 63.200 -0.250 0.000 0.876 154 S HN 0.388 nan 8.310 nan 0.000 0.448 155 L N 2.289 123.438 121.223 -0.124 0.000 2.046 155 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 155 L C 2.176 178.920 176.870 -0.210 0.000 1.077 155 L CA 1.842 56.577 54.840 -0.174 0.000 0.747 155 L CB -0.670 41.302 42.059 -0.145 0.000 0.896 155 L HN 0.150 nan 8.230 nan 0.000 0.432 156 K N -0.810 119.505 120.400 -0.142 0.000 2.020 156 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 156 K C 2.079 178.623 176.600 -0.092 0.000 1.050 156 K CA 1.866 58.085 56.287 -0.114 0.000 0.929 156 K CB -0.288 32.167 32.500 -0.074 0.000 0.714 156 K HN 0.270 nan 8.250 nan 0.000 0.443 157 L N 1.534 122.716 121.223 -0.068 0.000 2.017 157 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 157 L C 2.549 179.436 176.870 0.029 0.000 1.073 157 L CA 1.689 56.525 54.840 -0.005 0.000 0.745 157 L CB -0.976 41.069 42.059 -0.024 0.000 0.894 157 L HN 0.406 nan 8.230 nan 0.000 0.432 158 M N -0.025 119.556 119.600 -0.031 0.000 2.065 158 M HA -0.304 4.176 4.480 -0.000 0.000 0.259 158 M C 2.124 178.357 176.300 -0.113 0.000 1.071 158 M CA 2.476 57.783 55.300 0.013 0.000 1.109 158 M CB -0.200 32.328 32.600 -0.121 0.000 1.313 158 M HN 0.271 nan 8.290 nan 0.000 0.408 159 K N -0.582 119.672 120.400 -0.244 0.000 2.283 159 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 159 K C 1.121 177.671 176.600 -0.084 0.000 1.048 159 K CA 1.806 57.979 56.287 -0.190 0.000 0.948 159 K CB -0.488 31.666 32.500 -0.577 0.000 0.742 159 K HN 0.393 nan 8.250 nan 0.000 0.458 160 D N 0.658 121.009 120.400 -0.080 0.000 2.183 160 D HA 0.014 4.653 4.640 -0.000 0.000 0.205 160 D C 1.605 177.879 176.300 -0.043 0.000 0.962 160 D CA 1.016 55.017 54.000 0.000 0.000 0.849 160 D CB 0.129 40.973 40.800 0.074 0.000 0.978 160 D HN 0.246 nan 8.370 nan 0.000 0.488 161 L N -0.472 120.656 121.223 -0.158 0.000 2.592 161 L HA 0.266 4.606 4.340 -0.000 0.000 0.227 161 L C 1.031 177.463 176.870 -0.730 0.000 1.127 161 L CA 0.189 54.809 54.840 -0.366 0.000 0.884 161 L CB 0.251 42.200 42.059 -0.183 0.000 1.065 161 L HN 0.033 nan 8.230 nan 0.000 0.457 162 G N 0.159 108.400 108.800 -0.931 0.000 2.255 162 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.239 162 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.239 162 G C -0.241 174.148 174.900 -0.852 0.000 1.083 162 G CA -0.555 43.710 45.100 -1.391 0.000 0.826 162 G HN 0.082 nan 8.290 nan 0.000 0.493 163 F N 0.212 119.915 119.950 -0.411 0.000 2.397 163 F HA 0.449 4.976 4.527 -0.000 0.000 0.331 163 F C 1.338 177.260 175.800 0.202 0.000 1.090 163 F CA -0.940 57.020 58.000 -0.067 0.000 1.065 163 F CB 1.135 40.089 39.000 -0.077 0.000 1.184 163 F HN 0.038 nan 8.300 nan 0.000 0.499 164 D N 1.141 121.859 120.400 0.531 0.000 2.347 164 D HA 0.207 4.847 4.640 -0.000 0.000 0.213 164 D C 0.851 177.497 176.300 0.575 0.000 0.985 164 D CA 0.656 55.024 54.000 0.612 0.000 0.879 164 D CB 0.574 41.640 40.800 0.443 0.000 0.919 164 D HN 0.690 nan 8.370 nan 0.000 0.526 165 G N 0.648 109.664 108.800 0.360 0.000 2.321 165 G HA2 0.416 4.376 3.960 -0.000 0.000 0.296 165 G HA3 0.416 4.376 3.960 -0.000 0.000 0.296 165 G C -1.732 173.198 174.900 0.051 0.000 1.287 165 G CA -0.744 44.485 45.100 0.215 0.000 0.846 165 G HN 0.105 nan 8.290 nan 0.000 0.508 166 I N -2.323 118.259 120.570 0.021 0.000 2.828 166 I HA 0.861 5.031 4.170 -0.000 0.000 0.302 166 I C -1.847 174.285 176.117 0.025 0.000 1.101 166 I CA -1.019 60.271 61.300 -0.018 0.000 1.031 166 I CB 2.740 40.738 38.000 -0.003 0.000 1.231 166 I HN 0.409 nan 8.210 nan 0.000 0.427 167 D N 4.385 124.827 120.400 0.070 0.000 2.593 167 D HA 0.601 5.241 4.640 -0.000 0.000 0.251 167 D C -1.180 175.288 176.300 0.282 0.000 1.140 167 D CA -0.201 53.880 54.000 0.136 0.000 0.855 167 D CB 1.697 42.593 40.800 0.159 0.000 1.267 167 D HN 0.543 nan 8.370 nan 0.000 0.532 168 I N 2.649 123.398 120.570 0.298 0.000 2.428 168 I HA 0.285 4.455 4.170 -0.000 0.000 0.296 168 I C -0.131 176.194 176.117 0.348 0.000 0.985 168 I CA -0.331 61.210 61.300 0.402 0.000 1.260 168 I CB 1.575 39.806 38.000 0.386 0.000 1.389 168 I HN 0.288 nan 8.210 nan 0.000 0.484 169 D N 5.431 126.036 120.400 0.343 0.000 2.443 169 D HA 0.109 4.749 4.640 -0.000 0.000 0.281 169 D C -1.669 174.639 176.300 0.014 0.000 1.210 169 D CA -0.380 53.746 54.000 0.209 0.000 0.875 169 D CB 0.388 41.360 40.800 0.288 0.000 1.125 169 D HN 0.304 nan 8.370 nan 0.000 0.503 170 W N 3.725 124.674 121.300 -0.584 0.000 2.311 170 W HA 0.403 5.063 4.660 -0.000 0.000 0.317 170 W C -0.795 175.348 176.519 -0.625 0.000 1.065 170 W CA -1.012 55.743 57.345 -0.983 0.000 1.364 170 W CB 0.374 28.746 29.460 -1.813 0.000 1.233 170 W HN 0.232 nan 8.180 nan 0.000 0.409 171 E N 6.428 126.474 120.200 -0.257 0.000 2.173 171 E HA 0.240 4.589 4.350 -0.000 0.000 0.249 171 E C -1.463 174.812 176.600 -0.542 0.000 0.923 171 E CA -0.429 55.399 56.400 -0.953 0.000 0.754 171 E CB 1.049 30.215 29.700 -0.890 0.000 1.177 171 E HN 0.276 nan 8.360 nan 0.000 0.430 172 Y N 0.560 120.860 120.300 0.000 0.000 2.562 172 Y HA 0.280 4.830 4.550 -0.000 0.000 0.345 172 Y C -2.363 173.185 175.900 -0.586 0.000 1.045 172 Y CA -2.971 54.972 58.100 -0.261 0.000 1.028 172 Y CB 1.572 39.967 38.460 -0.109 0.000 1.297 172 Y HN 0.316 nan 8.280 nan 0.000 0.463 173 P HA -0.064 nan 4.420 nan 0.000 0.253 173 P C 0.382 177.510 177.300 -0.288 0.000 1.170 173 P CA 0.578 63.113 63.100 -0.942 0.000 0.806 173 P CB 0.286 31.339 31.700 -1.079 0.000 0.775 174 E N 2.680 122.826 120.200 -0.089 0.000 2.481 174 E HA -0.069 4.281 4.350 -0.000 0.000 0.195 174 E C -0.159 176.433 176.600 -0.014 0.000 1.047 174 E CA 0.369 56.763 56.400 -0.009 0.000 0.867 174 E CB -0.057 29.674 29.700 0.051 0.000 0.858 174 E HN 0.501 nan 8.360 nan 0.000 0.513 175 D N -0.865 119.520 120.400 -0.025 0.000 2.652 175 D HA 0.052 4.692 4.640 -0.000 0.000 0.285 175 D C 0.528 176.816 176.300 -0.021 0.000 1.173 175 D CA -0.732 53.261 54.000 -0.011 0.000 0.981 175 D CB 0.724 41.532 40.800 0.013 0.000 1.440 175 D HN -0.167 nan 8.370 nan 0.000 0.485 176 E N 0.019 120.216 120.200 -0.006 0.000 2.085 176 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 176 E C 1.652 178.257 176.600 0.008 0.000 0.994 176 E CA 1.948 58.347 56.400 -0.001 0.000 0.801 176 E CB -0.064 29.639 29.700 0.005 0.000 0.743 176 E HN 0.382 nan 8.360 nan 0.000 0.453 177 K N 0.498 120.910 120.400 0.019 0.000 2.026 177 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 177 K C 2.142 178.773 176.600 0.052 0.000 1.048 177 K CA 1.963 58.272 56.287 0.037 0.000 0.929 177 K CB -0.305 32.220 32.500 0.042 0.000 0.713 177 K HN 0.234 nan 8.250 nan 0.000 0.439 178 Q N -0.440 119.386 119.800 0.044 0.000 2.170 178 Q HA -0.060 4.280 4.340 -0.000 0.000 0.203 178 Q C 2.090 178.035 176.000 -0.091 0.000 0.976 178 Q CA 1.337 57.174 55.803 0.057 0.000 0.858 178 Q CB -0.191 28.555 28.738 0.015 0.000 0.907 178 Q HN 0.483 nan 8.270 nan 0.000 0.433 179 A N 1.642 124.410 122.820 -0.087 0.000 1.873 179 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 179 A C 1.734 179.343 177.584 0.043 0.000 1.186 179 A CA 1.557 53.568 52.037 -0.043 0.000 0.616 179 A CB -0.464 18.519 19.000 -0.028 0.000 0.823 179 A HN 0.291 nan 8.150 nan 0.000 0.442 180 N N 0.888 119.611 118.700 0.040 0.000 2.166 180 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 180 N C 1.095 176.648 175.510 0.072 0.000 1.019 180 N CA 1.516 54.596 53.050 0.049 0.000 0.856 180 N CB -0.477 38.035 38.487 0.040 0.000 0.993 180 N HN 0.451 nan 8.380 nan 0.000 0.426 181 D N -0.089 120.374 120.400 0.106 0.000 2.144 181 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 181 D C 1.605 178.047 176.300 0.238 0.000 0.984 181 D CA 0.486 54.580 54.000 0.156 0.000 0.834 181 D CB -0.285 40.649 40.800 0.223 0.000 0.955 181 D HN 0.143 nan 8.370 nan 0.000 0.465 182 F N 1.494 121.455 119.950 0.018 0.000 2.186 182 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 182 F C 2.154 177.905 175.800 -0.083 0.000 1.090 182 F CA 0.396 58.382 58.000 -0.023 0.000 1.307 182 F CB -0.565 38.297 39.000 -0.230 0.000 1.019 182 F HN -0.225 nan 8.300 nan 0.000 0.489 183 V N 0.610 120.522 119.914 -0.004 0.000 2.261 183 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 183 V C 2.636 178.595 176.094 -0.226 0.000 1.047 183 V CA 1.864 64.084 62.300 -0.133 0.000 1.015 183 V CB -0.850 30.965 31.823 -0.012 0.000 0.642 183 V HN 0.277 nan 8.190 nan 0.000 0.446 184 L N -0.761 120.400 121.223 -0.104 0.000 2.083 184 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 184 L C 2.465 179.251 176.870 -0.139 0.000 1.083 184 L CA 1.193 55.960 54.840 -0.122 0.000 0.752 184 L CB -0.577 41.463 42.059 -0.031 0.000 0.899 184 L HN 0.350 nan 8.230 nan 0.000 0.433 185 L N -0.502 120.679 121.223 -0.071 0.000 2.046 185 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 185 L C 2.317 179.106 176.870 -0.136 0.000 1.077 185 L CA 1.584 56.377 54.840 -0.078 0.000 0.747 185 L CB -0.388 41.658 42.059 -0.022 0.000 0.896 185 L HN 0.046 nan 8.230 nan 0.000 0.432 186 L N 0.130 121.215 121.223 -0.230 0.000 2.012 186 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 186 L C 2.623 179.227 176.870 -0.443 0.000 1.073 186 L CA 2.039 56.686 54.840 -0.321 0.000 0.748 186 L CB -1.147 40.645 42.059 -0.444 0.000 0.891 186 L HN 0.419 nan 8.230 nan 0.000 0.431 187 K N -0.765 119.152 120.400 -0.805 0.000 2.074 187 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 187 K C 1.983 178.457 176.600 -0.210 0.000 1.048 187 K CA 1.545 57.390 56.287 -0.736 0.000 0.926 187 K CB -0.112 31.988 32.500 -0.667 0.000 0.713 187 K HN 0.305 nan 8.250 nan 0.000 0.444 188 A N 0.977 123.718 122.820 -0.132 0.000 1.865 188 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 188 A C 2.488 180.097 177.584 0.042 0.000 1.191 188 A CA 1.863 53.893 52.037 -0.012 0.000 0.623 188 A CB -1.119 17.893 19.000 0.020 0.000 0.826 188 A HN 0.602 nan 8.150 nan 0.000 0.444 189 C N -1.526 117.806 119.300 0.053 0.000 2.440 189 C HA 0.006 4.466 4.460 -0.000 0.000 0.278 189 C C 2.799 177.847 174.990 0.096 0.000 1.295 189 C CA 1.252 60.335 59.018 0.109 0.000 1.738 189 C CB -1.228 26.601 27.740 0.148 0.000 1.987 189 C HN 0.739 nan 8.230 nan 0.000 0.492 190 R N 1.673 122.223 120.500 0.083 0.000 2.066 190 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 190 R C 1.964 178.350 176.300 0.144 0.000 1.131 190 R CA 1.712 57.899 56.100 0.147 0.000 0.955 190 R CB -0.600 29.855 30.300 0.259 0.000 0.851 190 R HN 0.578 nan 8.270 nan 0.000 0.432 191 E N -0.175 120.095 120.200 0.117 0.000 2.077 191 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 191 E C 1.940 178.607 176.600 0.112 0.000 0.989 191 E CA 1.227 57.692 56.400 0.110 0.000 0.800 191 E CB -0.221 29.529 29.700 0.083 0.000 0.746 191 E HN 0.488 nan 8.360 nan 0.000 0.452 192 A N 1.201 124.083 122.820 0.103 0.000 1.851 192 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 192 A C 2.148 179.813 177.584 0.134 0.000 1.195 192 A CA 1.273 53.371 52.037 0.102 0.000 0.622 192 A CB -0.650 18.398 19.000 0.080 0.000 0.831 192 A HN 0.115 nan 8.150 nan 0.000 0.444 193 L N 0.081 121.392 121.223 0.146 0.000 2.046 193 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 193 L C 1.931 178.989 176.870 0.312 0.000 1.077 193 L CA 2.123 57.088 54.840 0.207 0.000 0.747 193 L CB -0.795 41.388 42.059 0.207 0.000 0.896 193 L HN 0.347 nan 8.230 nan 0.000 0.432 194 D N -0.681 119.863 120.400 0.239 0.000 2.117 194 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 194 D C 2.255 178.674 176.300 0.197 0.000 0.987 194 D CA 1.376 55.504 54.000 0.213 0.000 0.829 194 D CB -0.199 40.695 40.800 0.157 0.000 0.961 194 D HN 0.321 nan 8.370 nan 0.000 0.460 195 A N -0.138 122.789 122.820 0.179 0.000 1.940 195 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 195 A C 2.183 179.885 177.584 0.197 0.000 1.176 195 A CA 1.358 53.486 52.037 0.152 0.000 0.631 195 A CB -1.090 17.989 19.000 0.132 0.000 0.814 195 A HN 0.422 nan 8.150 nan 0.000 0.446 196 Y N 0.778 121.155 120.300 0.128 0.000 2.242 196 Y HA -0.154 4.395 4.550 -0.000 0.000 0.291 196 Y C 2.695 178.762 175.900 0.277 0.000 1.137 196 Y CA 1.727 59.930 58.100 0.172 0.000 1.181 196 Y CB -0.069 38.466 38.460 0.126 0.000 0.989 196 Y HN 0.315 nan 8.280 nan 0.000 0.527 197 S N 0.327 116.215 115.700 0.314 0.000 2.383 197 S HA -0.176 4.294 4.470 -0.000 0.000 0.227 197 S C 2.205 176.850 174.600 0.075 0.000 1.026 197 S CA 0.880 59.213 58.200 0.221 0.000 0.981 197 S CB -0.624 62.734 63.200 0.263 0.000 0.818 197 S HN 0.631 nan 8.310 nan 0.000 0.472 198 A N 1.913 124.772 122.820 0.066 0.000 1.902 198 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 198 A C 1.918 179.466 177.584 -0.061 0.000 1.181 198 A CA 1.409 53.455 52.037 0.015 0.000 0.623 198 A CB -0.443 18.575 19.000 0.031 0.000 0.818 198 A HN 0.453 nan 8.150 nan 0.000 0.443 199 K N -1.086 119.239 120.400 -0.125 0.000 2.574 199 K HA -0.071 4.249 4.320 -0.000 0.000 0.193 199 K C -0.485 175.749 176.600 -0.610 0.000 1.035 199 K CA 0.902 56.990 56.287 -0.331 0.000 0.982 199 K CB -0.183 32.084 32.500 -0.389 0.000 0.795 199 K HN 0.731 nan 8.250 nan 0.000 0.491 200 H N -1.688 117.286 119.070 -0.160 0.000 2.600 200 H HA 0.118 4.674 4.556 -0.000 0.000 0.224 200 H C -2.296 172.973 175.328 -0.098 0.000 1.413 200 H CA -1.275 54.678 56.048 -0.157 0.000 1.401 200 H CB 1.090 30.698 29.762 -0.257 0.000 1.772 200 H HN -0.020 nan 8.280 nan 0.000 0.528 201 P HA -0.087 nan 4.420 nan 0.000 0.221 201 P C 0.479 177.775 177.300 -0.006 0.000 1.150 201 P CA 1.083 64.181 63.100 -0.003 0.000 0.800 201 P CB 0.284 31.976 31.700 -0.014 0.000 0.787 202 N N -1.017 117.683 118.700 -0.001 0.000 2.461 202 N HA 0.069 4.809 4.740 -0.000 0.000 0.188 202 N C 1.129 176.622 175.510 -0.029 0.000 1.134 202 N CA 0.097 53.140 53.050 -0.013 0.000 0.878 202 N CB -0.035 38.447 38.487 -0.007 0.000 0.972 202 N HN 0.150 nan 8.380 nan 0.000 0.456 203 G N -0.105 108.675 108.800 -0.032 0.000 2.857 203 G HA2 0.388 4.347 3.960 -0.000 0.000 0.217 203 G HA3 0.388 4.347 3.960 -0.000 0.000 0.217 203 G C -0.409 174.415 174.900 -0.126 0.000 1.357 203 G CA -0.489 44.565 45.100 -0.078 0.000 1.033 203 G HN -0.022 nan 8.290 nan 0.000 0.571 204 K N -0.037 120.215 120.400 -0.246 0.000 2.211 204 K HA 0.398 4.718 4.320 -0.000 0.000 0.237 204 K C -0.388 175.858 176.600 -0.590 0.000 1.002 204 K CA -0.822 55.233 56.287 -0.387 0.000 0.885 204 K CB 1.330 33.576 32.500 -0.423 0.000 1.136 204 K HN 0.130 nan 8.250 nan 0.000 0.448 205 K N 1.147 121.298 120.400 -0.415 0.000 2.154 205 K HA 0.301 4.621 4.320 -0.000 0.000 0.264 205 K C -0.265 176.023 176.600 -0.520 0.000 1.008 205 K CA 0.070 56.184 56.287 -0.289 0.000 0.937 205 K CB 0.329 32.781 32.500 -0.081 0.000 1.002 205 K HN 0.376 nan 8.250 nan 0.000 0.469 206 F N 0.954 120.991 119.950 0.146 0.000 2.507 206 F HA 0.283 4.810 4.527 -0.000 0.000 0.327 206 F C 0.171 176.042 175.800 0.119 0.000 1.068 206 F CA -1.300 56.794 58.000 0.158 0.000 0.965 206 F CB 1.030 40.148 39.000 0.197 0.000 1.192 206 F HN 0.015 nan 8.300 nan 0.000 0.476 207 L N 2.596 124.009 121.223 0.316 0.000 2.379 207 L HA 0.507 4.847 4.340 -0.000 0.000 0.269 207 L C -0.651 176.261 176.870 0.070 0.000 1.084 207 L CA -0.713 54.212 54.840 0.141 0.000 0.802 207 L CB 1.121 43.233 42.059 0.088 0.000 1.175 207 L HN 0.458 nan 8.230 nan 0.000 0.448 208 L N 1.934 123.133 121.223 -0.040 0.000 2.541 208 L HA 0.633 4.973 4.340 -0.000 0.000 0.266 208 L C -0.246 176.492 176.870 -0.219 0.000 0.966 208 L CA 0.128 54.930 54.840 -0.064 0.000 0.871 208 L CB 1.636 43.698 42.059 0.005 0.000 1.232 208 L HN 0.846 nan 8.230 nan 0.000 0.408 209 T N 2.262 116.660 114.554 -0.260 0.000 2.858 209 T HA 0.880 5.230 4.350 -0.000 0.000 0.285 209 T C -0.271 174.319 174.700 -0.183 0.000 1.052 209 T CA -0.640 61.231 62.100 -0.381 0.000 1.009 209 T CB 1.815 70.282 68.868 -0.667 0.000 1.241 209 T HN 0.756 nan 8.240 nan 0.000 0.542 210 I N -2.262 118.214 120.570 -0.156 0.000 2.894 210 I HA 0.849 5.019 4.170 -0.000 0.000 0.302 210 I C -0.702 175.527 176.117 0.188 0.000 1.188 210 I CA -1.844 59.476 61.300 0.034 0.000 1.014 210 I CB 1.894 39.869 38.000 -0.042 0.000 1.242 210 I HN 0.912 nan 8.210 nan 0.000 0.430 211 A N 3.331 126.329 122.820 0.297 0.000 2.320 211 A HA 0.741 5.061 4.320 -0.000 0.000 0.287 211 A C 0.125 177.907 177.584 0.330 0.000 1.181 211 A CA -0.082 52.156 52.037 0.335 0.000 0.831 211 A CB 0.177 19.369 19.000 0.320 0.000 1.102 211 A HN 0.944 nan 8.150 nan 0.000 0.513 212 S N 2.591 118.513 115.700 0.370 0.000 2.638 212 S HA 0.827 5.297 4.470 -0.000 0.000 0.302 212 S C -3.092 171.753 174.600 0.408 0.000 1.096 212 S CA -1.716 56.768 58.200 0.474 0.000 0.953 212 S CB 1.857 65.501 63.200 0.740 0.000 1.107 212 S HN 0.523 nan 8.310 nan 0.000 0.503 213 P HA 0.268 nan 4.420 nan 0.000 0.276 213 P C 0.143 177.667 177.300 0.374 0.000 1.253 213 P CA -0.244 63.029 63.100 0.287 0.000 0.766 213 P CB 1.170 32.884 31.700 0.023 0.000 0.845 214 A N 3.809 126.769 122.820 0.234 0.000 2.178 214 A HA 0.244 4.564 4.320 -0.000 0.000 0.211 214 A C 1.342 179.116 177.584 0.317 0.000 1.157 214 A CA 0.472 52.700 52.037 0.318 0.000 0.780 214 A CB -0.585 18.618 19.000 0.339 0.000 0.828 214 A HN 0.602 nan 8.150 nan 0.000 0.476 215 G N 0.337 109.151 108.800 0.022 0.000 2.364 215 G HA2 0.422 4.382 3.960 -0.000 0.000 0.267 215 G HA3 0.422 4.382 3.960 -0.000 0.000 0.267 215 G C -1.515 173.121 174.900 -0.440 0.000 1.233 215 G CA -0.905 44.119 45.100 -0.126 0.000 0.885 215 G HN 0.063 nan 8.290 nan 0.000 0.490 216 P HA -0.165 nan 4.420 nan 0.000 0.216 216 P C 1.710 178.610 177.300 -0.666 0.000 1.153 216 P CA 1.077 63.505 63.100 -1.119 0.000 0.858 216 P CB 0.283 31.713 31.700 -0.449 0.000 0.789 217 Q N -1.287 118.321 119.800 -0.321 0.000 2.364 217 Q HA -0.155 4.185 4.340 -0.000 0.000 0.209 217 Q C 1.430 177.292 176.000 -0.229 0.000 0.977 217 Q CA 1.217 56.895 55.803 -0.208 0.000 0.885 217 Q CB -0.356 28.317 28.738 -0.107 0.000 0.941 217 Q HN 0.405 nan 8.270 nan 0.000 0.464 218 N N -1.464 117.040 118.700 -0.328 0.000 2.511 218 N HA -0.063 4.677 4.740 -0.000 0.000 0.190 218 N C 1.345 176.767 175.510 -0.146 0.000 1.037 218 N CA 0.586 53.459 53.050 -0.294 0.000 0.895 218 N CB -0.003 38.134 38.487 -0.584 0.000 1.149 218 N HN 0.317 nan 8.380 nan 0.000 0.437 219 Y N -0.033 120.227 120.300 -0.067 0.000 2.421 219 Y HA 0.157 4.707 4.550 -0.000 0.000 0.292 219 Y C 1.168 177.028 175.900 -0.068 0.000 1.136 219 Y CA 0.444 58.523 58.100 -0.035 0.000 1.255 219 Y CB -0.372 38.105 38.460 0.028 0.000 0.991 219 Y HN -0.019 nan 8.280 nan 0.000 0.552 220 N N 1.171 119.880 118.700 0.015 0.000 2.550 220 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 220 N C 1.080 176.593 175.510 0.006 0.000 1.110 220 N CA 0.801 53.875 53.050 0.040 0.000 0.912 220 N CB -0.056 38.405 38.487 -0.043 0.000 0.968 220 N HN 0.601 nan 8.380 nan 0.000 0.448 221 K N 0.076 120.468 120.400 -0.012 0.000 2.262 221 K HA 0.141 4.461 4.320 -0.000 0.000 0.200 221 K C 0.540 177.140 176.600 -0.000 0.000 1.049 221 K CA 0.147 56.423 56.287 -0.018 0.000 0.979 221 K CB 0.444 32.919 32.500 -0.042 0.000 0.773 221 K HN 0.107 nan 8.250 nan 0.000 0.474 222 L N 1.840 123.078 121.223 0.026 0.000 2.397 222 L HA 0.105 4.445 4.340 -0.000 0.000 0.271 222 L C 0.230 177.117 176.870 0.027 0.000 1.148 222 L CA -0.313 54.554 54.840 0.046 0.000 0.825 222 L CB 0.416 42.535 42.059 0.100 0.000 1.117 222 L HN -0.206 nan 8.230 nan 0.000 0.456 223 K N 3.114 123.535 120.400 0.035 0.000 2.502 223 K HA 0.191 4.511 4.320 -0.000 0.000 0.244 223 K C 1.032 177.665 176.600 0.055 0.000 1.249 223 K CA -0.035 56.270 56.287 0.030 0.000 1.193 223 K CB -0.023 32.497 32.500 0.035 0.000 1.674 223 K HN 0.521 nan 8.250 nan 0.000 0.302 224 L N 0.185 121.423 121.223 0.025 0.000 1.997 224 L HA -0.315 4.025 4.340 -0.000 0.000 0.216 224 L C 2.209 179.153 176.870 0.123 0.000 1.074 224 L CA 1.808 56.682 54.840 0.055 0.000 0.763 224 L CB -0.504 41.355 42.059 -0.332 0.000 0.890 224 L HN 0.551 nan 8.230 nan 0.000 0.434 225 A N -1.278 121.556 122.820 0.023 0.000 2.014 225 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 225 A C 2.282 179.905 177.584 0.065 0.000 1.163 225 A CA 1.131 53.189 52.037 0.036 0.000 0.652 225 A CB -0.268 18.727 19.000 -0.008 0.000 0.808 225 A HN 0.322 nan 8.150 nan 0.000 0.449 226 E N -0.191 120.053 120.200 0.074 0.000 2.076 226 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 226 E C 2.019 178.712 176.600 0.155 0.000 0.979 226 E CA 0.916 57.370 56.400 0.090 0.000 0.807 226 E CB -0.264 29.498 29.700 0.103 0.000 0.761 226 E HN 0.688 nan 8.360 nan 0.000 0.454 227 M N 0.443 120.140 119.600 0.162 0.000 2.108 227 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 227 M C 1.945 178.332 176.300 0.145 0.000 1.066 227 M CA 1.722 57.102 55.300 0.133 0.000 1.107 227 M CB -0.301 32.276 32.600 -0.037 0.000 1.356 227 M HN -0.056 nan 8.290 nan 0.000 0.406 228 D N 0.595 121.170 120.400 0.291 0.000 2.158 228 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 228 D C 1.681 178.014 176.300 0.055 0.000 0.995 228 D CA 1.380 55.591 54.000 0.351 0.000 0.846 228 D CB 0.062 41.098 40.800 0.392 0.000 0.941 228 D HN 0.246 nan 8.370 nan 0.000 0.456 229 K N -1.025 119.287 120.400 -0.147 0.000 2.173 229 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 229 K C 1.649 177.919 176.600 -0.551 0.000 1.046 229 K CA 1.333 57.373 56.287 -0.412 0.000 0.929 229 K CB -0.275 31.824 32.500 -0.667 0.000 0.720 229 K HN 0.442 nan 8.250 nan 0.000 0.453 230 Y N 0.218 120.503 120.300 -0.026 0.000 2.510 230 Y HA 0.162 4.712 4.550 -0.000 0.000 0.273 230 Y C 0.815 176.670 175.900 -0.074 0.000 1.119 230 Y CA -0.300 57.770 58.100 -0.050 0.000 1.286 230 Y CB 0.304 38.710 38.460 -0.090 0.000 1.061 230 Y HN -0.138 nan 8.280 nan 0.000 0.542 231 L N 0.434 121.645 121.223 -0.020 0.000 2.343 231 L HA 0.187 4.526 4.340 -0.000 0.000 0.275 231 L C 0.712 177.569 176.870 -0.022 0.000 1.056 231 L CA -0.430 54.347 54.840 -0.103 0.000 0.804 231 L CB 1.230 43.081 42.059 -0.347 0.000 1.203 231 L HN 0.123 nan 8.230 nan 0.000 0.440 232 D N 1.695 122.054 120.400 -0.069 0.000 2.103 232 D HA -0.009 4.631 4.640 -0.000 0.000 0.199 232 D C -0.142 176.300 176.300 0.236 0.000 0.978 232 D CA 1.743 55.770 54.000 0.046 0.000 0.829 232 D CB 0.366 41.139 40.800 -0.045 0.000 0.981 232 D HN 0.356 nan 8.370 nan 0.000 0.464 233 F N -2.789 117.201 119.950 0.066 0.000 2.877 233 F HA 0.512 5.038 4.527 -0.000 0.000 0.319 233 F C -2.084 173.811 175.800 0.158 0.000 1.174 233 F CA -1.620 56.498 58.000 0.198 0.000 0.903 233 F CB 0.542 39.635 39.000 0.156 0.000 1.357 233 F HN -0.333 nan 8.300 nan 0.000 0.472 234 W N 1.384 122.913 121.300 0.381 0.000 2.656 234 W HA 0.551 5.211 4.660 -0.000 0.000 0.327 234 W C -0.913 175.807 176.519 0.335 0.000 1.041 234 W CA -0.643 56.869 57.345 0.278 0.000 1.229 234 W CB 1.700 31.310 29.460 0.251 0.000 1.397 234 W HN 0.308 nan 8.180 nan 0.000 0.479 235 N N 3.964 122.968 118.700 0.507 0.000 2.699 235 N HA 0.180 4.920 4.740 -0.000 0.000 0.232 235 N C -1.158 174.530 175.510 0.297 0.000 1.027 235 N CA -0.584 52.718 53.050 0.420 0.000 0.920 235 N CB 1.423 40.213 38.487 0.505 0.000 1.148 235 N HN 0.327 nan 8.380 nan 0.000 0.509 236 L N 2.509 123.830 121.223 0.164 0.000 2.433 236 L HA 0.210 4.550 4.340 -0.000 0.000 0.275 236 L C 0.456 177.251 176.870 -0.124 0.000 1.128 236 L CA 0.280 55.125 54.840 0.008 0.000 0.875 236 L CB 0.221 42.176 42.059 -0.173 0.000 1.171 236 L HN 0.396 nan 8.230 nan 0.000 0.463 237 M N 6.429 125.902 119.600 -0.211 0.000 3.011 237 M HA 0.212 4.692 4.480 -0.000 0.000 0.292 237 M C 0.632 176.424 176.300 -0.847 0.000 1.440 237 M CA -0.023 54.802 55.300 -0.792 0.000 1.552 237 M CB 0.118 32.410 32.600 -0.512 0.000 1.187 237 M HN 0.773 nan 8.290 nan 0.000 0.520 238 A N 4.105 126.486 122.820 -0.731 0.000 3.118 238 A HA 0.438 4.758 4.320 -0.000 0.000 0.256 238 A C -0.764 176.325 177.584 -0.826 0.000 1.667 238 A CA -0.221 51.573 52.037 -0.404 0.000 1.338 238 A CB -0.840 18.067 19.000 -0.155 0.000 1.127 238 A HN 0.760 nan 8.150 nan 0.000 0.634 239 Y N -4.535 115.220 120.300 -0.908 0.000 2.818 239 Y HA 0.494 5.044 4.550 -0.000 0.000 0.341 239 Y C -0.380 175.188 175.900 -0.553 0.000 1.283 239 Y CA -1.859 55.705 58.100 -0.893 0.000 1.075 239 Y CB 0.088 38.333 38.460 -0.358 0.000 1.370 239 Y HN 0.185 nan 8.280 nan 0.000 0.448 240 D N -0.161 120.307 120.400 0.113 0.000 2.772 240 D HA -0.177 4.463 4.640 -0.000 0.000 0.233 240 D C 0.249 176.798 176.300 0.416 0.000 1.143 240 D CA 1.041 55.234 54.000 0.322 0.000 0.700 240 D CB -1.211 39.743 40.800 0.257 0.000 1.076 240 D HN 0.477 nan 8.370 nan 0.000 0.430 241 F N 0.254 120.353 119.950 0.249 0.000 2.367 241 F HA 0.054 4.581 4.527 -0.000 0.000 0.298 241 F C 1.840 177.913 175.800 0.455 0.000 1.094 241 F CA 0.639 58.758 58.000 0.198 0.000 1.409 241 F CB -0.267 38.897 39.000 0.272 0.000 1.064 241 F HN 0.041 nan 8.300 nan 0.000 0.528 242 S N -1.363 114.674 115.700 0.561 0.000 2.569 242 S HA 0.883 5.353 4.470 -0.000 0.000 0.280 242 S C -0.314 174.163 174.600 -0.206 0.000 1.111 242 S CA -0.133 58.240 58.200 0.288 0.000 0.887 242 S CB 2.513 65.882 63.200 0.282 0.000 1.095 242 S HN 0.409 nan 8.310 nan 0.000 0.476 243 G N 0.644 108.819 108.800 -1.042 0.000 2.325 243 G HA2 0.405 4.365 3.960 -0.000 0.000 0.295 243 G HA3 0.405 4.365 3.960 -0.000 0.000 0.295 243 G C 0.504 174.642 174.900 -1.269 0.000 1.274 243 G CA 0.077 44.299 45.100 -1.464 0.000 0.857 243 G HN 1.516 nan 8.290 nan 0.000 0.499 244 S N -1.034 114.259 115.700 -0.680 0.000 2.413 244 S HA -0.254 4.216 4.470 -0.000 0.000 0.237 244 S C 2.014 176.727 174.600 0.188 0.000 1.044 244 S CA 2.612 60.798 58.200 -0.022 0.000 1.024 244 S CB -0.866 62.404 63.200 0.117 0.000 0.829 244 S HN 1.324 nan 8.310 nan 0.000 0.475 245 W N 2.017 123.450 121.300 0.221 0.000 2.611 245 W HA 0.365 5.025 4.660 -0.000 0.000 0.251 245 W C -0.035 176.631 176.519 0.246 0.000 1.265 245 W CA -0.016 57.442 57.345 0.189 0.000 1.295 245 W CB -0.513 29.017 29.460 0.116 0.000 1.129 245 W HN 0.028 nan 8.180 nan 0.000 0.630 246 D N 0.734 121.206 120.400 0.120 0.000 2.437 246 D HA 0.152 4.792 4.640 -0.000 0.000 0.259 246 D C 0.566 177.079 176.300 0.355 0.000 1.118 246 D CA -0.490 53.655 54.000 0.242 0.000 1.017 246 D CB 1.438 42.315 40.800 0.128 0.000 1.120 246 D HN -0.063 nan 8.370 nan 0.000 0.541 247 K N -0.563 119.980 120.400 0.239 0.000 2.354 247 K HA 0.220 4.540 4.320 -0.000 0.000 0.194 247 K C -0.050 176.673 176.600 0.204 0.000 1.045 247 K CA 0.077 56.437 56.287 0.122 0.000 1.026 247 K CB 0.980 33.499 32.500 0.031 0.000 0.866 247 K HN 0.025 nan 8.250 nan 0.000 0.530 248 V N 1.544 121.589 119.914 0.219 0.000 2.769 248 V HA 0.162 4.282 4.120 -0.000 0.000 0.312 248 V C -0.607 175.354 176.094 -0.221 0.000 1.061 248 V CA -0.947 61.391 62.300 0.063 0.000 0.931 248 V CB 2.010 33.806 31.823 -0.044 0.000 1.010 248 V HN 0.260 nan 8.190 nan 0.000 0.433 249 S N 3.401 118.745 115.700 -0.594 0.000 2.533 249 S HA 0.660 5.130 4.470 -0.000 0.000 0.282 249 S C 0.142 174.126 174.600 -1.026 0.000 1.304 249 S CA 0.085 57.326 58.200 -1.598 0.000 1.063 249 S CB 1.139 63.449 63.200 -1.484 0.000 0.881 249 S HN 1.225 nan 8.310 nan 0.000 0.493 250 G N 1.063 109.299 108.800 -0.941 0.000 3.015 250 G HA2 0.561 4.521 3.960 -0.000 0.000 0.281 250 G HA3 0.561 4.521 3.960 -0.000 0.000 0.281 250 G C -1.545 173.203 174.900 -0.254 0.000 1.386 250 G CA -1.080 43.754 45.100 -0.443 0.000 0.959 250 G HN 0.845 nan 8.290 nan 0.000 0.522 251 H N -0.004 119.093 119.070 0.046 0.000 2.646 251 H HA 0.266 4.822 4.556 -0.000 0.000 0.325 251 H C 1.287 176.773 175.328 0.263 0.000 1.075 251 H CA -0.202 55.934 56.048 0.146 0.000 1.421 251 H CB 1.753 31.604 29.762 0.148 0.000 1.461 251 H HN 0.491 nan 8.280 nan 0.000 0.525 252 M N 1.008 120.815 119.600 0.345 0.000 2.502 252 M HA 0.135 4.615 4.480 -0.000 0.000 0.243 252 M C 0.172 176.497 176.300 0.042 0.000 1.130 252 M CA 0.611 56.082 55.300 0.286 0.000 1.055 252 M CB 0.730 33.455 32.600 0.208 0.000 1.457 252 M HN 0.329 nan 8.290 nan 0.000 0.488 253 S N -0.508 115.211 115.700 0.032 0.000 3.022 253 S HA 0.250 4.720 4.470 -0.000 0.000 0.247 253 S C -0.584 174.056 174.600 0.067 0.000 0.845 253 S CA -0.985 57.056 58.200 -0.266 0.000 1.104 253 S CB -1.339 61.736 63.200 -0.208 0.000 1.228 253 S HN 0.622 nan 8.310 nan 0.000 0.532 254 N N 0.996 119.881 118.700 0.309 0.000 2.508 254 N HA 0.184 4.924 4.740 -0.000 0.000 0.264 254 N C 1.006 176.561 175.510 0.076 0.000 1.216 254 N CA -0.409 52.717 53.050 0.128 0.000 0.943 254 N CB 1.149 39.688 38.487 0.088 0.000 1.113 254 N HN 0.014 nan 8.380 nan 0.000 0.447 255 V N 0.685 120.505 119.914 -0.157 0.000 2.302 255 V HA 0.035 4.155 4.120 -0.000 0.000 0.243 255 V C 0.445 176.218 176.094 -0.535 0.000 1.036 255 V CA 1.266 63.266 62.300 -0.501 0.000 1.020 255 V CB -0.634 30.707 31.823 -0.803 0.000 0.657 255 V HN 0.560 nan 8.190 nan 0.000 0.453 256 F N -0.583 119.317 119.950 -0.083 0.000 2.522 256 F HA 0.533 5.060 4.527 -0.000 0.000 0.324 256 F C -2.465 173.321 175.800 -0.023 0.000 1.077 256 F CA -2.835 55.136 58.000 -0.049 0.000 0.944 256 F CB 1.186 40.167 39.000 -0.032 0.000 1.175 256 F HN -0.126 nan 8.300 nan 0.000 0.468 257 P HA -0.015 nan 4.420 nan 0.000 0.268 257 P C -0.614 176.740 177.300 0.091 0.000 1.204 257 P CA -0.052 63.109 63.100 0.101 0.000 0.768 257 P CB 0.843 32.578 31.700 0.059 0.000 0.842 258 S N 1.810 117.558 115.700 0.080 0.000 2.455 258 S HA 0.115 4.585 4.470 -0.000 0.000 0.278 258 S C 1.306 175.925 174.600 0.031 0.000 1.216 258 S CA -0.156 58.083 58.200 0.065 0.000 1.055 258 S CB -0.445 62.812 63.200 0.096 0.000 0.939 258 S HN 0.499 nan 8.310 nan 0.000 0.494 259 T N 1.854 116.417 114.554 0.014 0.000 2.942 259 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 259 T C 2.155 176.854 174.700 -0.001 0.000 1.062 259 T CA 1.325 63.425 62.100 -0.001 0.000 1.139 259 T CB -0.870 67.991 68.868 -0.011 0.000 0.883 259 T HN 0.758 nan 8.240 nan 0.000 0.468 260 T N -0.158 114.399 114.554 0.005 0.000 2.812 260 T HA 0.001 4.351 4.350 -0.000 0.000 0.264 260 T C 1.167 175.867 174.700 0.000 0.000 1.042 260 T CA 0.782 62.883 62.100 0.002 0.000 1.140 260 T CB -0.274 68.599 68.868 0.008 0.000 0.870 260 T HN 0.417 nan 8.240 nan 0.000 0.445 261 K N 1.283 121.688 120.400 0.009 0.000 2.954 261 K HA 0.366 4.686 4.320 -0.000 0.000 0.171 261 K C -2.424 174.173 176.600 -0.005 0.000 1.079 261 K CA -2.107 54.178 56.287 -0.003 0.000 0.908 261 K CB 1.411 33.913 32.500 0.004 0.000 1.142 261 K HN 0.041 nan 8.250 nan 0.000 0.613 262 P HA -0.288 nan 4.420 nan 0.000 0.218 262 P C 0.949 178.226 177.300 -0.038 0.000 1.154 262 P CA 1.340 64.426 63.100 -0.023 0.000 0.872 262 P CB 0.215 31.895 31.700 -0.032 0.000 0.790 263 E N 0.136 120.305 120.200 -0.051 0.000 2.265 263 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 263 E C 1.611 178.153 176.600 -0.097 0.000 0.996 263 E CA 1.889 58.248 56.400 -0.069 0.000 0.832 263 E CB -1.175 28.481 29.700 -0.073 0.000 0.756 263 E HN 0.368 nan 8.360 nan 0.000 0.491 264 S N 0.551 116.192 115.700 -0.098 0.000 2.527 264 S HA -0.023 4.447 4.470 -0.000 0.000 0.222 264 S C 1.176 175.759 174.600 -0.029 0.000 0.985 264 S CA 0.597 58.692 58.200 -0.176 0.000 0.921 264 S CB -0.419 62.660 63.200 -0.203 0.000 0.772 264 S HN 0.318 nan 8.310 nan 0.000 0.529 265 T N -0.697 113.890 114.554 0.055 0.000 3.410 265 T HA 0.455 4.805 4.350 -0.000 0.000 0.328 265 T C -1.830 172.872 174.700 0.002 0.000 1.567 265 T CA -1.411 60.762 62.100 0.122 0.000 1.626 265 T CB 1.347 70.311 68.868 0.160 0.000 0.939 265 T HN 0.009 nan 8.240 nan 0.000 0.656 266 P HA -0.006 nan 4.420 nan 0.000 0.218 266 P C -0.133 176.771 177.300 -0.660 0.000 1.146 266 P CA 0.822 63.770 63.100 -0.255 0.000 0.813 266 P CB 0.046 31.697 31.700 -0.082 0.000 0.778 267 F N -0.804 119.028 119.950 -0.196 0.000 2.764 267 F HA 0.526 5.053 4.527 -0.000 0.000 0.347 267 F C 0.235 175.727 175.800 -0.514 0.000 1.151 267 F CA -0.486 57.207 58.000 -0.512 0.000 1.021 267 F CB 1.396 39.739 39.000 -1.096 0.000 1.438 267 F HN -0.268 nan 8.300 nan 0.000 0.516 268 S N -1.537 113.891 115.700 -0.453 0.000 2.578 268 S HA 0.273 4.743 4.470 -0.000 0.000 0.285 268 S C -0.408 174.111 174.600 -0.134 0.000 1.126 268 S CA -0.534 57.555 58.200 -0.185 0.000 0.878 268 S CB 1.079 64.239 63.200 -0.066 0.000 1.091 268 S HN 0.452 nan 8.310 nan 0.000 0.450 269 S N 1.723 117.439 115.700 0.027 0.000 2.359 269 S HA -0.215 4.255 4.470 -0.000 0.000 0.223 269 S C 1.421 175.930 174.600 -0.152 0.000 1.039 269 S CA 2.098 60.275 58.200 -0.039 0.000 1.042 269 S CB -0.877 62.173 63.200 -0.250 0.000 0.915 269 S HN 0.950 nan 8.310 nan 0.000 0.439 270 D N 1.110 121.341 120.400 -0.282 0.000 2.133 270 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 270 D C 1.914 178.225 176.300 0.019 0.000 0.997 270 D CA 1.543 55.466 54.000 -0.128 0.000 0.840 270 D CB -0.131 40.571 40.800 -0.162 0.000 0.947 270 D HN 0.210 nan 8.370 nan 0.000 0.452 271 K N 0.517 120.928 120.400 0.019 0.000 2.032 271 K HA -0.062 4.258 4.320 -0.000 0.000 0.209 271 K C 1.834 178.486 176.600 0.088 0.000 1.048 271 K CA 1.749 58.080 56.287 0.073 0.000 0.927 271 K CB -0.894 31.646 32.500 0.067 0.000 0.712 271 K HN 0.157 nan 8.250 nan 0.000 0.441 272 A N 0.205 123.064 122.820 0.064 0.000 1.865 272 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 272 A C 2.381 179.818 177.584 -0.244 0.000 1.191 272 A CA 2.089 54.080 52.037 -0.076 0.000 0.623 272 A CB -0.979 17.995 19.000 -0.042 0.000 0.826 272 A HN 0.130 nan 8.150 nan 0.000 0.444 273 V N 1.686 121.487 119.914 -0.190 0.000 2.233 273 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 273 V C 2.596 178.648 176.094 -0.070 0.000 1.050 273 V CA 2.530 64.725 62.300 -0.175 0.000 1.010 273 V CB -0.955 30.861 31.823 -0.011 0.000 0.637 273 V HN 0.860 nan 8.190 nan 0.000 0.444 274 K N -0.075 120.325 120.400 -0.000 0.000 2.283 274 K HA -0.200 4.120 4.320 -0.000 0.000 0.202 274 K C 1.419 178.018 176.600 -0.002 0.000 1.048 274 K CA 1.956 58.250 56.287 0.013 0.000 0.948 274 K CB -0.360 32.172 32.500 0.052 0.000 0.742 274 K HN 0.359 nan 8.250 nan 0.000 0.458 275 D N 0.347 120.736 120.400 -0.018 0.000 2.162 275 D HA -0.074 4.566 4.640 -0.000 0.000 0.203 275 D C 1.508 177.753 176.300 -0.093 0.000 0.967 275 D CA 0.828 54.806 54.000 -0.037 0.000 0.840 275 D CB -0.132 40.649 40.800 -0.032 0.000 0.972 275 D HN 0.205 nan 8.370 nan 0.000 0.482 276 Y N 0.744 120.821 120.300 -0.373 0.000 2.200 276 Y HA -0.029 4.521 4.550 -0.000 0.000 0.290 276 Y C 2.286 178.019 175.900 -0.278 0.000 1.137 276 Y CA 0.476 58.336 58.100 -0.400 0.000 1.163 276 Y CB -0.464 37.702 38.460 -0.490 0.000 0.988 276 Y HN -0.005 nan 8.280 nan 0.000 0.518 277 I N -0.437 120.113 120.570 -0.032 0.000 2.202 277 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 277 I C 2.143 178.232 176.117 -0.047 0.000 1.091 277 I CA 1.409 62.680 61.300 -0.048 0.000 1.368 277 I CB -0.332 37.647 38.000 -0.035 0.000 1.058 277 I HN 0.035 nan 8.210 nan 0.000 0.410 278 K N 0.913 121.291 120.400 -0.036 0.000 2.152 278 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 278 K C 2.078 178.650 176.600 -0.046 0.000 1.048 278 K CA 1.408 57.677 56.287 -0.030 0.000 0.933 278 K CB -0.250 32.243 32.500 -0.012 0.000 0.721 278 K HN 0.328 nan 8.250 nan 0.000 0.447 279 A N -0.340 122.431 122.820 -0.081 0.000 2.066 279 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 279 A C 1.481 179.007 177.584 -0.097 0.000 1.157 279 A CA 1.328 53.301 52.037 -0.105 0.000 0.670 279 A CB -0.285 18.597 19.000 -0.197 0.000 0.804 279 A HN 0.410 nan 8.150 nan 0.000 0.453 280 G N -2.352 106.392 108.800 -0.093 0.000 2.148 280 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.157 280 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.157 280 G C -0.037 174.816 174.900 -0.079 0.000 1.012 280 G CA -0.099 44.961 45.100 -0.067 0.000 0.677 280 G HN 0.664 nan 8.290 nan 0.000 0.506 281 V N 1.751 121.581 119.914 -0.140 0.000 2.498 281 V HA 0.402 4.522 4.120 -0.000 0.000 0.279 281 V C -1.526 174.519 176.094 -0.082 0.000 1.048 281 V CA -1.411 60.794 62.300 -0.158 0.000 0.967 281 V CB 1.398 32.971 31.823 -0.417 0.000 0.988 281 V HN 0.114 nan 8.190 nan 0.000 0.473 282 P HA 0.038 nan 4.420 nan 0.000 0.260 282 P C 0.586 177.881 177.300 -0.008 0.000 1.185 282 P CA 0.294 63.394 63.100 -0.001 0.000 0.763 282 P CB 0.711 32.433 31.700 0.037 0.000 0.776 283 A N 5.247 128.056 122.820 -0.018 0.000 1.940 283 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 283 A C 1.912 179.506 177.584 0.017 0.000 1.176 283 A CA 1.903 53.929 52.037 -0.020 0.000 0.631 283 A CB -1.179 17.803 19.000 -0.028 0.000 0.814 283 A HN 0.704 nan 8.150 nan 0.000 0.446 284 N N -0.113 118.605 118.700 0.030 0.000 2.519 284 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 284 N C 1.044 176.609 175.510 0.091 0.000 1.062 284 N CA 1.396 54.476 53.050 0.049 0.000 0.910 284 N CB -0.264 38.235 38.487 0.020 0.000 0.958 284 N HN 0.571 nan 8.380 nan 0.000 0.445 285 K N 0.179 120.655 120.400 0.127 0.000 2.374 285 K HA 0.294 4.614 4.320 -0.000 0.000 0.196 285 K C 0.176 176.959 176.600 0.304 0.000 1.023 285 K CA -0.002 56.438 56.287 0.256 0.000 1.103 285 K CB 0.665 33.362 32.500 0.328 0.000 0.848 285 K HN 0.227 nan 8.250 nan 0.000 0.528 286 I N 2.220 122.873 120.570 0.139 0.000 2.297 286 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 286 I C -0.357 175.814 176.117 0.090 0.000 1.033 286 I CA -0.761 60.591 61.300 0.087 0.000 1.253 286 I CB 1.219 39.163 38.000 -0.092 0.000 1.396 286 I HN -0.288 nan 8.210 nan 0.000 0.476 287 V N 7.219 127.219 119.914 0.144 0.000 2.383 287 V HA 0.181 4.301 4.120 -0.000 0.000 0.275 287 V C 0.272 176.379 176.094 0.022 0.000 1.036 287 V CA -0.644 61.697 62.300 0.067 0.000 0.889 287 V CB 1.782 33.652 31.823 0.079 0.000 0.985 287 V HN 0.511 nan 8.190 nan 0.000 0.459 288 L N 5.755 126.947 121.223 -0.051 0.000 2.385 288 L HA 0.422 4.762 4.340 -0.000 0.000 0.281 288 L C 0.856 177.634 176.870 -0.153 0.000 1.106 288 L CA 0.466 55.249 54.840 -0.096 0.000 0.856 288 L CB 0.332 42.343 42.059 -0.080 0.000 1.186 288 L HN 0.791 nan 8.230 nan 0.000 0.453 289 G N 6.331 115.072 108.800 -0.098 0.000 2.398 289 G HA2 0.381 4.340 3.960 -0.000 0.000 0.246 289 G HA3 0.381 4.340 3.960 -0.000 0.000 0.246 289 G C -0.364 174.556 174.900 0.035 0.000 1.289 289 G CA -0.450 44.648 45.100 -0.003 0.000 0.869 289 G HN 0.710 nan 8.290 nan 0.000 0.543 290 M N 4.018 123.639 119.600 0.036 0.000 2.393 290 M HA 0.330 4.810 4.480 -0.000 0.000 0.299 290 M C -2.399 173.970 176.300 0.116 0.000 1.103 290 M CA -1.960 53.356 55.300 0.028 0.000 0.910 290 M CB 3.563 36.061 32.600 -0.171 0.000 1.659 290 M HN 0.305 nan 8.290 nan 0.000 0.445 291 P HA 0.210 nan 4.420 nan 0.000 0.278 291 P C -0.669 176.568 177.300 -0.104 0.000 1.238 291 P CA -0.229 62.654 63.100 -0.362 0.000 0.794 291 P CB 1.005 32.148 31.700 -0.928 0.000 0.955 292 L N 2.498 123.762 121.223 0.067 0.000 2.965 292 L HA 0.250 4.590 4.340 -0.000 0.000 0.254 292 L C 0.089 177.117 176.870 0.264 0.000 1.220 292 L CA -0.372 54.563 54.840 0.158 0.000 1.023 292 L CB -0.500 41.683 42.059 0.206 0.000 1.355 292 L HN 0.459 nan 8.230 nan 0.000 0.545 293 Y N -2.518 117.898 120.300 0.193 0.000 2.665 293 Y HA 0.913 5.463 4.550 -0.000 0.000 0.336 293 Y C -0.041 175.995 175.900 0.226 0.000 1.085 293 Y CA -1.528 56.700 58.100 0.213 0.000 1.096 293 Y CB 1.090 39.662 38.460 0.187 0.000 1.301 293 Y HN -0.161 nan 8.280 nan 0.000 0.493 294 G N 0.779 109.795 108.800 0.359 0.000 2.620 294 G HA2 0.610 4.570 3.960 -0.000 0.000 0.301 294 G HA3 0.610 4.570 3.960 -0.000 0.000 0.301 294 G C -1.757 173.344 174.900 0.335 0.000 1.347 294 G CA -1.479 43.804 45.100 0.304 0.000 0.971 294 G HN 0.625 nan 8.290 nan 0.000 0.488 295 R N 0.575 121.188 120.500 0.188 0.000 2.265 295 R HA 0.606 4.946 4.340 -0.000 0.000 0.319 295 R C 0.163 176.272 176.300 -0.318 0.000 1.006 295 R CA -0.346 55.731 56.100 -0.038 0.000 0.880 295 R CB 1.818 32.036 30.300 -0.137 0.000 1.077 295 R HN 0.620 nan 8.270 nan 0.000 0.454 296 A N 3.367 125.958 122.820 -0.381 0.000 2.279 296 A HA 0.725 5.045 4.320 -0.000 0.000 0.303 296 A C -0.891 176.091 177.584 -1.004 0.000 1.108 296 A CA -0.325 51.385 52.037 -0.546 0.000 0.830 296 A CB 0.523 19.417 19.000 -0.177 0.000 1.106 296 A HN 0.610 nan 8.150 nan 0.000 0.493 297 F N -0.273 119.418 119.950 -0.433 0.000 2.574 297 F HA 0.609 5.136 4.527 -0.000 0.000 0.313 297 F C 0.425 176.262 175.800 0.062 0.000 1.130 297 F CA -0.286 57.542 58.000 -0.286 0.000 0.936 297 F CB 2.176 40.853 39.000 -0.539 0.000 1.219 297 F HN 0.743 nan 8.300 nan 0.000 0.445 298 A N 1.019 124.178 122.820 0.566 0.000 2.320 298 A HA 0.721 5.041 4.320 -0.000 0.000 0.334 298 A C 0.135 177.982 177.584 0.438 0.000 1.147 298 A CA -0.690 51.701 52.037 0.589 0.000 0.820 298 A CB 0.637 19.926 19.000 0.482 0.000 1.218 298 A HN 1.032 nan 8.150 nan 0.000 0.482 299 S N 0.166 116.064 115.700 0.329 0.000 3.572 299 S HA -0.121 4.349 4.470 -0.000 0.000 0.394 299 S C 0.178 174.923 174.600 0.242 0.000 0.923 299 S CA 1.054 59.394 58.200 0.233 0.000 1.291 299 S CB -1.952 61.343 63.200 0.159 0.000 0.914 299 S HN 1.419 nan 8.310 nan 0.000 0.545 300 T N -0.817 113.907 114.554 0.284 0.000 2.907 300 T HA 0.541 4.890 4.350 -0.000 0.000 0.292 300 T C 0.505 175.316 174.700 0.185 0.000 1.043 300 T CA -1.013 61.211 62.100 0.208 0.000 1.003 300 T CB 1.769 70.745 68.868 0.180 0.000 1.084 300 T HN 0.012 nan 8.240 nan 0.000 0.483 301 D N 0.497 120.895 120.400 -0.003 0.000 2.259 301 D HA 0.316 4.956 4.640 -0.000 0.000 0.216 301 D C 1.153 177.132 176.300 -0.535 0.000 0.961 301 D CA 1.105 55.050 54.000 -0.090 0.000 0.878 301 D CB 0.375 41.121 40.800 -0.090 0.000 1.009 301 D HN 0.852 nan 8.370 nan 0.000 0.490 302 G N -0.071 108.417 108.800 -0.520 0.000 2.335 302 G HA2 0.251 4.211 3.960 -0.000 0.000 0.291 302 G HA3 0.251 4.211 3.960 -0.000 0.000 0.291 302 G C -1.486 173.069 174.900 -0.575 0.000 1.261 302 G CA -0.828 43.809 45.100 -0.771 0.000 0.871 302 G HN 0.046 nan 8.290 nan 0.000 0.491 303 I N 1.550 121.705 120.570 -0.690 0.000 2.775 303 I HA 0.381 4.550 4.170 -0.000 0.000 0.290 303 I C 1.598 177.449 176.117 -0.442 0.000 1.203 303 I CA 2.294 63.185 61.300 -0.682 0.000 1.433 303 I CB 0.873 38.395 38.000 -0.796 0.000 1.354 303 I HN 2.145 nan 8.210 nan 0.000 0.579 304 G N 3.320 111.859 108.800 -0.436 0.000 2.179 304 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 304 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 304 G C 0.398 175.172 174.900 -0.209 0.000 0.977 304 G CA 0.506 45.436 45.100 -0.282 0.000 0.641 304 G HN 1.040 nan 8.290 nan 0.000 0.533 305 T N -0.953 113.468 114.554 -0.221 0.000 2.936 305 T HA 0.726 5.076 4.350 -0.000 0.000 0.282 305 T C 0.765 175.430 174.700 -0.058 0.000 1.003 305 T CA 0.519 62.543 62.100 -0.126 0.000 1.005 305 T CB 1.630 70.423 68.868 -0.125 0.000 1.097 305 T HN 1.302 nan 8.240 nan 0.000 0.532 306 S N 0.598 116.297 115.700 -0.001 0.000 2.585 306 S HA 0.575 5.045 4.470 -0.000 0.000 0.273 306 S C -0.347 174.342 174.600 0.149 0.000 1.339 306 S CA -0.926 57.309 58.200 0.058 0.000 1.028 306 S CB -0.423 62.764 63.200 -0.021 0.000 0.906 306 S HN 0.900 nan 8.310 nan 0.000 0.528 307 F N -0.973 118.972 119.950 -0.008 0.000 2.629 307 F HA 0.810 5.337 4.527 -0.000 0.000 0.316 307 F C -0.914 174.935 175.800 0.081 0.000 1.081 307 F CA -1.306 56.733 58.000 0.065 0.000 0.954 307 F CB 1.705 40.789 39.000 0.140 0.000 1.337 307 F HN 0.599 nan 8.300 nan 0.000 0.474 308 N N 0.686 119.356 118.700 -0.050 0.000 2.500 308 N HA 0.568 5.308 4.740 -0.000 0.000 0.291 308 N C -0.539 175.030 175.510 0.099 0.000 1.092 308 N CA 0.493 53.460 53.050 -0.140 0.000 0.890 308 N CB 1.895 40.347 38.487 -0.057 0.000 1.466 308 N HN 1.404 nan 8.380 nan 0.000 0.507 309 G N 0.572 109.446 108.800 0.122 0.000 2.746 309 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.685 309 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.685 309 G C 0.226 175.382 174.900 0.427 0.000 1.350 309 G CA -0.259 44.982 45.100 0.236 0.000 0.837 309 G HN 1.357 nan 8.290 nan 0.000 0.564 310 V N -1.808 118.296 119.914 0.316 0.000 3.382 310 V HA 0.701 4.821 4.120 -0.000 0.000 0.296 310 V C 1.769 178.121 176.094 0.429 0.000 1.529 310 V CA 1.304 63.769 62.300 0.275 0.000 1.048 310 V CB -0.110 31.754 31.823 0.069 0.000 0.878 310 V HN 3.046 nan 8.190 nan 0.000 0.442 311 G N 0.536 109.549 108.800 0.355 0.000 2.593 311 G HA2 0.121 4.081 3.960 -0.000 0.000 0.237 311 G HA3 0.121 4.081 3.960 -0.000 0.000 0.237 311 G C 0.435 175.453 174.900 0.196 0.000 1.312 311 G CA 0.017 45.289 45.100 0.287 0.000 0.896 311 G HN 1.443 nan 8.290 nan 0.000 0.574 312 G N -1.210 107.716 108.800 0.210 0.000 2.624 312 G HA2 0.875 4.835 3.960 -0.000 0.000 0.217 312 G HA3 0.875 4.835 3.960 -0.000 0.000 0.217 312 G C 0.619 175.248 174.900 -0.452 0.000 1.506 312 G CA 0.728 45.816 45.100 -0.022 0.000 1.072 312 G HN 2.339 nan 8.290 nan 0.000 0.568 313 G N -3.092 104.979 108.800 -1.215 0.000 2.441 313 G HA2 0.403 4.362 3.960 -0.000 0.000 0.294 313 G HA3 0.403 4.362 3.960 -0.000 0.000 0.294 313 G C 0.439 174.407 174.900 -1.553 0.000 1.393 313 G CA 0.677 44.562 45.100 -2.024 0.000 0.796 313 G HN 0.593 nan 8.290 nan 0.000 0.494 314 S N -1.211 113.874 115.700 -1.024 0.000 2.414 314 S HA 0.046 4.516 4.470 -0.000 0.000 0.227 314 S C 1.131 175.034 174.600 -1.162 0.000 1.022 314 S CA 1.621 59.344 58.200 -0.795 0.000 0.958 314 S CB -0.062 62.847 63.200 -0.485 0.000 0.797 314 S HN 0.590 nan 8.310 nan 0.000 0.493 315 W N 0.958 122.152 121.300 -0.177 0.000 3.377 315 W HA 0.293 4.953 4.660 -0.000 0.000 0.207 315 W C 0.605 177.056 176.519 -0.113 0.000 1.070 315 W CA -0.531 56.763 57.345 -0.086 0.000 1.436 315 W CB 0.572 30.029 29.460 -0.005 0.000 0.721 315 W HN 0.114 nan 8.180 nan 0.000 0.816 316 E N 0.592 120.781 120.200 -0.018 0.000 2.445 316 E HA 0.411 4.761 4.350 -0.000 0.000 0.273 316 E C -1.098 175.401 176.600 -0.169 0.000 0.961 316 E CA -0.964 55.406 56.400 -0.050 0.000 0.807 316 E CB 1.038 30.741 29.700 0.006 0.000 1.362 316 E HN -0.133 nan 8.360 nan 0.000 0.453 317 N N -0.849 117.782 118.700 -0.116 0.000 2.530 317 N HA 0.378 5.118 4.740 -0.000 0.000 0.277 317 N C 0.549 175.992 175.510 -0.112 0.000 1.168 317 N CA 0.710 53.686 53.050 -0.123 0.000 0.979 317 N CB 1.072 39.538 38.487 -0.035 0.000 1.141 317 N HN 0.835 nan 8.380 nan 0.000 0.459 318 G N -0.133 108.603 108.800 -0.107 0.000 2.168 318 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.263 318 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.263 318 G C -0.333 174.493 174.900 -0.123 0.000 0.977 318 G CA 0.199 45.251 45.100 -0.080 0.000 0.659 318 G HN 0.441 nan 8.290 nan 0.000 0.533 319 V N -0.368 119.393 119.914 -0.255 0.000 2.525 319 V HA 0.714 4.834 4.120 -0.000 0.000 0.299 319 V C -0.615 175.302 176.094 -0.295 0.000 1.034 319 V CA -0.889 61.349 62.300 -0.104 0.000 0.863 319 V CB 1.408 33.197 31.823 -0.057 0.000 0.999 319 V HN 0.313 nan 8.190 nan 0.000 0.423 320 W N 1.831 123.209 121.300 0.130 0.000 2.702 320 W HA 0.557 5.217 4.660 -0.000 0.000 0.331 320 W C -0.180 176.423 176.519 0.140 0.000 1.049 320 W CA -0.600 56.793 57.345 0.079 0.000 1.230 320 W CB 1.256 30.725 29.460 0.014 0.000 1.408 320 W HN 0.432 nan 8.180 nan 0.000 0.492 321 D N 1.751 122.359 120.400 0.346 0.000 2.424 321 D HA -0.091 4.549 4.640 -0.000 0.000 0.244 321 D C 0.857 177.286 176.300 0.214 0.000 1.134 321 D CA 0.041 54.227 54.000 0.309 0.000 0.881 321 D CB 0.671 41.633 40.800 0.270 0.000 1.191 321 D HN 0.473 nan 8.370 nan 0.000 0.445 322 Y N 3.568 123.929 120.300 0.102 0.000 2.193 322 Y HA -0.292 4.258 4.550 -0.000 0.000 0.285 322 Y C 1.960 177.839 175.900 -0.034 0.000 1.166 322 Y CA 1.958 60.052 58.100 -0.010 0.000 1.181 322 Y CB 0.019 38.516 38.460 0.062 0.000 0.976 322 Y HN 0.411 nan 8.280 nan 0.000 0.520 323 K N -0.955 119.301 120.400 -0.240 0.000 2.574 323 K HA -0.091 4.228 4.320 -0.000 0.000 0.193 323 K C 0.581 177.043 176.600 -0.230 0.000 1.035 323 K CA 1.440 57.535 56.287 -0.321 0.000 0.982 323 K CB -0.102 32.340 32.500 -0.097 0.000 0.795 323 K HN 0.266 nan 8.250 nan 0.000 0.491 324 D N 0.294 120.594 120.400 -0.166 0.000 2.360 324 D HA 0.083 4.723 4.640 -0.000 0.000 0.210 324 D C 0.136 176.295 176.300 -0.235 0.000 1.047 324 D CA 0.359 54.284 54.000 -0.125 0.000 0.854 324 D CB 0.271 41.085 40.800 0.022 0.000 0.936 324 D HN 0.164 nan 8.370 nan 0.000 0.514 325 M N 1.652 121.027 119.600 -0.375 0.000 2.314 325 M HA 0.335 4.815 4.480 -0.000 0.000 0.342 325 M C -2.349 173.766 176.300 -0.309 0.000 1.171 325 M CA -2.740 52.278 55.300 -0.470 0.000 1.098 325 M CB 0.772 32.797 32.600 -0.960 0.000 1.559 325 M HN -0.241 nan 8.290 nan 0.000 0.459 326 P HA 0.314 nan 4.420 nan 0.000 0.292 326 P C -1.232 175.997 177.300 -0.118 0.000 1.283 326 P CA -0.516 62.533 63.100 -0.084 0.000 0.835 326 P CB 0.889 32.635 31.700 0.076 0.000 1.017 327 Q N 1.300 121.006 119.800 -0.157 0.000 2.352 327 Q HA 0.108 4.448 4.340 -0.000 0.000 0.260 327 Q C 0.384 176.324 176.000 -0.100 0.000 0.976 327 Q CA -0.095 55.605 55.803 -0.171 0.000 0.881 327 Q CB 0.467 29.049 28.738 -0.260 0.000 1.235 327 Q HN 0.410 nan 8.270 nan 0.000 0.419 328 Q N 0.227 119.970 119.800 -0.095 0.000 2.304 328 Q HA -0.019 4.321 4.340 -0.000 0.000 0.315 328 Q C 0.756 176.718 176.000 -0.062 0.000 1.075 328 Q CA 1.185 56.948 55.803 -0.066 0.000 0.988 328 Q CB 0.181 28.881 28.738 -0.063 0.000 1.146 328 Q HN 1.016 nan 8.270 nan 0.000 0.383 329 G N 1.348 110.121 108.800 -0.044 0.000 2.159 329 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 329 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 329 G C -0.069 174.804 174.900 -0.044 0.000 0.977 329 G CA -0.017 45.057 45.100 -0.043 0.000 0.652 329 G HN 0.845 nan 8.290 nan 0.000 0.531 330 A N -0.270 122.534 122.820 -0.027 0.000 2.337 330 A HA 0.828 5.148 4.320 -0.000 0.000 0.329 330 A C 0.034 177.642 177.584 0.040 0.000 1.146 330 A CA -0.080 51.955 52.037 -0.003 0.000 0.800 330 A CB 0.857 19.872 19.000 0.026 0.000 1.220 330 A HN 0.881 nan 8.150 nan 0.000 0.472 331 Q N 0.870 120.713 119.800 0.072 0.000 2.256 331 Q HA 0.635 4.975 4.340 -0.000 0.000 0.257 331 Q C -1.001 175.045 176.000 0.076 0.000 0.936 331 Q CA -0.832 55.012 55.803 0.070 0.000 0.903 331 Q CB 1.798 30.580 28.738 0.074 0.000 1.263 331 Q HN 0.298 nan 8.270 nan 0.000 0.440 332 V N 2.597 122.524 119.914 0.022 0.000 2.432 332 V HA 0.335 4.454 4.120 -0.000 0.000 0.275 332 V C -0.143 175.842 176.094 -0.181 0.000 1.043 332 V CA -0.423 61.844 62.300 -0.055 0.000 0.925 332 V CB 1.353 33.173 31.823 -0.004 0.000 0.985 332 V HN 0.883 nan 8.190 nan 0.000 0.466 333 T N 5.126 119.420 114.554 -0.434 0.000 2.794 333 T HA 0.465 4.815 4.350 -0.000 0.000 0.280 333 T C -0.374 174.046 174.700 -0.466 0.000 0.987 333 T CA -0.512 61.284 62.100 -0.505 0.000 0.993 333 T CB 0.980 69.322 68.868 -0.877 0.000 0.939 333 T HN 0.746 nan 8.240 nan 0.000 0.449 334 E N 2.274 122.321 120.200 -0.255 0.000 2.185 334 E HA 0.347 4.697 4.350 -0.000 0.000 0.261 334 E C -1.165 175.360 176.600 -0.126 0.000 0.879 334 E CA -0.792 55.498 56.400 -0.182 0.000 0.756 334 E CB 1.340 30.970 29.700 -0.116 0.000 1.152 334 E HN 0.158 nan 8.360 nan 0.000 0.416 335 L N 3.710 124.866 121.223 -0.111 0.000 2.360 335 L HA 0.175 4.515 4.340 -0.000 0.000 0.265 335 L C 1.134 177.975 176.870 -0.048 0.000 1.066 335 L CA 0.340 55.143 54.840 -0.063 0.000 0.929 335 L CB 0.345 42.378 42.059 -0.044 0.000 1.306 335 L HN 0.613 nan 8.230 nan 0.000 0.434 336 E N 0.644 120.827 120.200 -0.029 0.000 2.085 336 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 336 E C 1.211 177.831 176.600 0.033 0.000 0.994 336 E CA 1.632 58.031 56.400 -0.002 0.000 0.801 336 E CB 0.229 29.930 29.700 0.002 0.000 0.743 336 E HN 0.741 nan 8.360 nan 0.000 0.453 337 D N 1.015 121.430 120.400 0.024 0.000 2.218 337 D HA -0.185 4.455 4.640 -0.000 0.000 0.204 337 D C 1.836 178.205 176.300 0.115 0.000 0.976 337 D CA 1.113 55.134 54.000 0.034 0.000 0.853 337 D CB -0.300 40.493 40.800 -0.012 0.000 0.939 337 D HN 0.448 nan 8.370 nan 0.000 0.481 338 I N -4.142 116.492 120.570 0.107 0.000 4.018 338 I HA 0.518 4.688 4.170 -0.000 0.000 0.337 338 I C 0.641 176.810 176.117 0.088 0.000 1.327 338 I CA -0.265 61.148 61.300 0.189 0.000 1.100 338 I CB 0.113 38.156 38.000 0.072 0.000 1.025 338 I HN -0.015 nan 8.210 nan 0.000 0.396 339 A N 1.586 124.432 122.820 0.044 0.000 1.978 339 A HA 0.157 4.477 4.320 -0.000 0.000 0.260 339 A C 0.308 177.836 177.584 -0.094 0.000 1.340 339 A CA 0.725 52.744 52.037 -0.029 0.000 0.740 339 A CB -1.864 17.114 19.000 -0.038 0.000 1.189 339 A HN 1.414 nan 8.150 nan 0.000 0.299 340 A N 1.203 123.943 122.820 -0.135 0.000 2.520 340 A HA 0.982 5.302 4.320 -0.000 0.000 0.298 340 A C -0.031 177.462 177.584 -0.152 0.000 1.051 340 A CA 0.364 52.283 52.037 -0.197 0.000 0.690 340 A CB 1.273 19.959 19.000 -0.523 0.000 1.281 340 A HN 2.305 nan 8.150 nan 0.000 0.402 341 S N 0.045 115.682 115.700 -0.104 0.000 2.651 341 S HA 0.959 5.429 4.470 -0.000 0.000 0.279 341 S C -0.895 173.653 174.600 -0.087 0.000 1.148 341 S CA -0.566 57.523 58.200 -0.185 0.000 0.837 341 S CB 1.386 64.410 63.200 -0.293 0.000 1.138 341 S HN 1.938 nan 8.310 nan 0.000 0.478 342 Y N -1.684 118.499 120.300 -0.194 0.000 2.641 342 Y HA 0.783 5.333 4.550 -0.000 0.000 0.333 342 Y C -0.789 175.073 175.900 -0.063 0.000 1.174 342 Y CA -1.036 56.977 58.100 -0.145 0.000 1.057 342 Y CB 0.659 39.148 38.460 0.048 0.000 1.322 342 Y HN 0.904 nan 8.280 nan 0.000 0.457 343 S N 1.170 117.091 115.700 0.369 0.000 2.608 343 S HA 0.741 5.211 4.470 -0.000 0.000 0.291 343 S C -1.609 173.284 174.600 0.489 0.000 1.146 343 S CA -0.612 57.811 58.200 0.373 0.000 1.043 343 S CB 2.042 65.480 63.200 0.396 0.000 1.037 343 S HN 0.945 nan 8.310 nan 0.000 0.520 344 Y N 0.781 121.243 120.300 0.270 0.000 2.441 344 Y HA 0.451 5.001 4.550 -0.000 0.000 0.334 344 Y C -1.798 174.194 175.900 0.153 0.000 1.061 344 Y CA -0.963 57.265 58.100 0.213 0.000 1.032 344 Y CB 1.816 40.431 38.460 0.257 0.000 1.266 344 Y HN 0.822 nan 8.280 nan 0.000 0.441 345 D N 5.247 125.243 120.400 -0.673 0.000 2.392 345 D HA 0.185 4.825 4.640 -0.000 0.000 0.228 345 D C 0.597 176.398 176.300 -0.832 0.000 1.074 345 D CA -0.172 53.533 54.000 -0.491 0.000 0.838 345 D CB 1.865 42.537 40.800 -0.212 0.000 1.067 345 D HN 0.664 nan 8.370 nan 0.000 0.511 346 K N 3.236 123.326 120.400 -0.516 0.000 2.063 346 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 346 K C 1.384 177.943 176.600 -0.068 0.000 1.048 346 K CA 1.445 57.641 56.287 -0.151 0.000 0.928 346 K CB 0.094 32.633 32.500 0.064 0.000 0.713 346 K HN 0.446 nan 8.250 nan 0.000 0.442 347 N N -0.120 118.530 118.700 -0.083 0.000 2.083 347 N HA -0.096 4.644 4.740 -0.000 0.000 0.190 347 N C 1.135 176.621 175.510 -0.041 0.000 1.047 347 N CA 1.145 54.172 53.050 -0.038 0.000 0.845 347 N CB -0.077 38.387 38.487 -0.038 0.000 1.025 347 N HN 0.123 nan 8.380 nan 0.000 0.428 348 K N 1.240 121.596 120.400 -0.073 0.000 2.555 348 K HA 0.100 4.420 4.320 -0.000 0.000 0.193 348 K C -0.168 176.440 176.600 0.013 0.000 1.032 348 K CA 0.126 56.386 56.287 -0.046 0.000 1.004 348 K CB 0.161 32.608 32.500 -0.089 0.000 0.804 348 K HN 0.169 nan 8.250 nan 0.000 0.496 349 R N 0.067 120.561 120.500 -0.011 0.000 3.405 349 R HA -0.231 4.109 4.340 -0.000 0.000 0.258 349 R C -1.005 175.484 176.300 0.315 0.000 1.030 349 R CA 0.720 56.912 56.100 0.153 0.000 0.691 349 R CB -2.227 28.198 30.300 0.208 0.000 1.093 349 R HN 0.271 nan 8.270 nan 0.000 0.448 350 Y N 0.515 120.788 120.300 -0.046 0.000 2.341 350 Y HA 0.422 4.972 4.550 -0.000 0.000 0.338 350 Y C -0.540 175.460 175.900 0.167 0.000 0.965 350 Y CA -1.515 56.636 58.100 0.087 0.000 1.108 350 Y CB 1.196 39.660 38.460 0.006 0.000 1.180 350 Y HN 0.129 nan 8.280 nan 0.000 0.458 351 L N 8.107 129.376 121.223 0.076 0.000 2.313 351 L HA 0.585 4.925 4.340 -0.000 0.000 0.283 351 L C -1.260 175.584 176.870 -0.043 0.000 1.013 351 L CA -0.642 54.295 54.840 0.162 0.000 0.816 351 L CB 1.005 43.149 42.059 0.142 0.000 1.236 351 L HN 0.671 nan 8.230 nan 0.000 0.419 352 I N 3.729 124.354 120.570 0.092 0.000 2.411 352 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 352 I C 0.229 176.571 176.117 0.375 0.000 1.012 352 I CA -0.423 60.958 61.300 0.134 0.000 1.119 352 I CB 1.885 39.939 38.000 0.090 0.000 1.261 352 I HN 0.575 nan 8.210 nan 0.000 0.448 353 S N 7.340 123.236 115.700 0.326 0.000 2.455 353 S HA 0.465 4.935 4.470 -0.000 0.000 0.278 353 S C -0.842 173.961 174.600 0.338 0.000 1.216 353 S CA -0.039 58.356 58.200 0.324 0.000 1.055 353 S CB -0.138 63.260 63.200 0.329 0.000 0.939 353 S HN 0.488 nan 8.310 nan 0.000 0.494 354 Y N 1.223 121.619 120.300 0.159 0.000 2.656 354 Y HA 0.569 5.119 4.550 -0.000 0.000 0.334 354 Y C -1.205 174.739 175.900 0.073 0.000 1.179 354 Y CA -1.486 56.670 58.100 0.094 0.000 1.050 354 Y CB 0.459 39.013 38.460 0.157 0.000 1.308 354 Y HN 0.287 nan 8.280 nan 0.000 0.456 355 D N 1.861 122.303 120.400 0.071 0.000 2.255 355 D HA 0.378 5.018 4.640 -0.000 0.000 0.249 355 D C 0.005 176.314 176.300 0.014 0.000 1.078 355 D CA 0.043 54.012 54.000 -0.051 0.000 0.896 355 D CB 1.936 42.697 40.800 -0.066 0.000 1.194 355 D HN 0.760 nan 8.370 nan 0.000 0.429 356 T N -2.710 111.822 114.554 -0.037 0.000 2.923 356 T HA 0.305 4.655 4.350 -0.000 0.000 0.281 356 T C 1.715 176.430 174.700 0.025 0.000 0.995 356 T CA -0.758 61.390 62.100 0.080 0.000 0.985 356 T CB 0.841 69.727 68.868 0.030 0.000 1.114 356 T HN 0.122 nan 8.240 nan 0.000 0.548 357 V N -0.755 119.201 119.914 0.070 0.000 2.407 357 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 357 V C 2.522 178.628 176.094 0.020 0.000 1.055 357 V CA 1.784 64.108 62.300 0.040 0.000 1.049 357 V CB -1.242 30.619 31.823 0.064 0.000 0.662 357 V HN 0.936 nan 8.190 nan 0.000 0.455 358 K N -0.199 120.210 120.400 0.016 0.000 2.097 358 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 358 K C 2.134 178.731 176.600 -0.006 0.000 1.049 358 K CA 1.856 58.145 56.287 0.004 0.000 0.933 358 K CB -0.123 32.374 32.500 -0.005 0.000 0.717 358 K HN 0.456 nan 8.250 nan 0.000 0.442 359 I N 1.014 121.571 120.570 -0.021 0.000 2.353 359 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 359 I C 2.443 178.549 176.117 -0.019 0.000 1.119 359 I CA 1.104 62.384 61.300 -0.032 0.000 1.417 359 I CB -1.428 36.534 38.000 -0.063 0.000 1.078 359 I HN 0.164 nan 8.210 nan 0.000 0.421 360 A N 1.141 123.955 122.820 -0.009 0.000 1.933 360 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 360 A C 2.500 180.101 177.584 0.029 0.000 1.175 360 A CA 1.844 53.894 52.037 0.021 0.000 0.628 360 A CB -1.283 17.738 19.000 0.034 0.000 0.814 360 A HN 0.420 nan 8.150 nan 0.000 0.444 361 G N -0.273 108.539 108.800 0.020 0.000 2.418 361 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 361 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 361 G C 1.603 176.515 174.900 0.020 0.000 1.158 361 G CA 0.966 46.077 45.100 0.018 0.000 0.771 361 G HN 0.459 nan 8.290 nan 0.000 0.545 362 K N 0.623 121.035 120.400 0.021 0.000 2.211 362 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 362 K C 2.406 179.032 176.600 0.044 0.000 1.050 362 K CA 0.754 57.065 56.287 0.040 0.000 0.945 362 K CB -0.143 32.379 32.500 0.036 0.000 0.732 362 K HN 0.306 nan 8.250 nan 0.000 0.451 363 K N 0.662 121.067 120.400 0.009 0.000 2.031 363 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 363 K C 2.292 178.902 176.600 0.016 0.000 1.049 363 K CA 1.012 57.293 56.287 -0.009 0.000 0.939 363 K CB -0.161 32.313 32.500 -0.042 0.000 0.717 363 K HN 0.057 nan 8.250 nan 0.000 0.438 364 A N 1.864 124.681 122.820 -0.004 0.000 1.892 364 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 364 A C 1.960 179.505 177.584 -0.065 0.000 1.188 364 A CA 1.815 53.817 52.037 -0.058 0.000 0.631 364 A CB -0.585 18.391 19.000 -0.041 0.000 0.822 364 A HN 0.328 nan 8.150 nan 0.000 0.447 365 E N -1.893 118.307 120.200 0.000 0.000 2.114 365 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 365 E C 1.873 178.505 176.600 0.053 0.000 1.008 365 E CA 1.814 58.231 56.400 0.029 0.000 0.810 365 E CB -0.316 29.424 29.700 0.066 0.000 0.739 365 E HN 0.813 nan 8.360 nan 0.000 0.456 366 Y N 0.797 121.073 120.300 -0.040 0.000 2.200 366 Y HA -0.161 4.389 4.550 -0.000 0.000 0.290 366 Y C 1.926 177.791 175.900 -0.058 0.000 1.137 366 Y CA 1.304 59.381 58.100 -0.038 0.000 1.163 366 Y CB -0.024 38.377 38.460 -0.100 0.000 0.988 366 Y HN -0.039 nan 8.280 nan 0.000 0.518 367 I N -0.136 120.439 120.570 0.009 0.000 2.127 367 I HA -0.373 3.797 4.170 -0.000 0.000 0.241 367 I C 2.578 178.631 176.117 -0.107 0.000 1.075 367 I CA 2.068 63.312 61.300 -0.093 0.000 1.334 367 I CB -0.920 36.955 38.000 -0.208 0.000 1.040 367 I HN 0.374 nan 8.210 nan 0.000 0.405 368 T N -0.915 113.547 114.554 -0.155 0.000 2.643 368 T HA -0.203 4.147 4.350 -0.000 0.000 0.264 368 T C 1.948 176.683 174.700 0.059 0.000 1.045 368 T CA 1.148 63.277 62.100 0.048 0.000 1.155 368 T CB -0.405 68.472 68.868 0.016 0.000 0.863 368 T HN -0.001 nan 8.240 nan 0.000 0.420 369 K N 1.874 122.262 120.400 -0.021 0.000 2.107 369 K HA -0.029 4.291 4.320 -0.000 0.000 0.211 369 K C 2.091 178.633 176.600 -0.097 0.000 1.049 369 K CA 1.626 57.885 56.287 -0.047 0.000 0.927 369 K CB -0.463 32.002 32.500 -0.058 0.000 0.714 369 K HN 0.512 nan 8.250 nan 0.000 0.452 370 N N -0.704 117.878 118.700 -0.196 0.000 2.280 370 N HA 0.050 4.790 4.740 -0.000 0.000 0.192 370 N C 0.077 175.532 175.510 -0.092 0.000 1.109 370 N CA 0.799 53.716 53.050 -0.221 0.000 0.855 370 N CB 0.794 38.982 38.487 -0.497 0.000 0.974 370 N HN 0.301 nan 8.380 nan 0.000 0.482 371 G N 2.112 110.916 108.800 0.007 0.000 2.338 371 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.296 371 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.296 371 G C 0.166 175.114 174.900 0.080 0.000 1.040 371 G CA 0.313 45.459 45.100 0.078 0.000 1.004 371 G HN 0.212 nan 8.290 nan 0.000 0.509 372 M N -0.658 119.016 119.600 0.123 0.000 2.267 372 M HA 0.458 4.938 4.480 -0.000 0.000 0.303 372 M C 1.873 178.298 176.300 0.207 0.000 1.164 372 M CA 0.383 55.744 55.300 0.102 0.000 1.060 372 M CB 0.868 33.495 32.600 0.044 0.000 1.455 372 M HN 0.186 nan 8.290 nan 0.000 0.483 373 G N -0.157 108.726 108.800 0.138 0.000 2.679 373 G HA2 0.368 4.328 3.960 -0.000 0.000 0.212 373 G HA3 0.368 4.328 3.960 -0.000 0.000 0.212 373 G C 0.545 175.557 174.900 0.188 0.000 1.137 373 G CA 0.611 45.791 45.100 0.132 0.000 0.787 373 G HN 1.027 nan 8.290 nan 0.000 0.534 374 G N -2.101 106.812 108.800 0.189 0.000 2.298 374 G HA2 0.489 4.449 3.960 -0.000 0.000 0.309 374 G HA3 0.489 4.449 3.960 -0.000 0.000 0.309 374 G C -0.222 174.633 174.900 -0.076 0.000 1.279 374 G CA -0.190 44.967 45.100 0.095 0.000 1.042 374 G HN 1.016 nan 8.290 nan 0.000 0.480 375 G N -0.862 107.848 108.800 -0.150 0.000 2.448 375 G HA2 0.729 4.689 3.960 -0.000 0.000 0.324 375 G HA3 0.729 4.689 3.960 -0.000 0.000 0.324 375 G C -0.399 174.125 174.900 -0.628 0.000 1.203 375 G CA -0.174 44.631 45.100 -0.493 0.000 0.954 375 G HN 1.019 nan 8.290 nan 0.000 0.480 376 M N 1.946 121.140 119.600 -0.677 0.000 2.464 376 M HA 0.551 5.031 4.480 -0.000 0.000 0.308 376 M C -1.959 174.164 176.300 -0.295 0.000 1.127 376 M CA -0.925 54.251 55.300 -0.207 0.000 0.913 376 M CB 1.999 34.697 32.600 0.163 0.000 1.689 376 M HN 0.620 nan 8.290 nan 0.000 0.445 377 W N 4.368 125.901 121.300 0.388 0.000 2.739 377 W HA 0.359 5.018 4.660 -0.000 0.000 0.331 377 W C -1.165 175.592 176.519 0.396 0.000 1.049 377 W CA -0.729 56.823 57.345 0.344 0.000 1.234 377 W CB 1.550 31.162 29.460 0.254 0.000 1.404 377 W HN 0.691 nan 8.180 nan 0.000 0.477 378 W N 5.572 127.084 121.300 0.353 0.000 2.362 378 W HA 0.366 5.026 4.660 -0.000 0.000 0.316 378 W C -1.034 175.613 176.519 0.213 0.000 1.024 378 W CA -0.602 56.856 57.345 0.188 0.000 1.270 378 W CB 1.494 30.957 29.460 0.005 0.000 1.273 378 W HN 0.522 nan 8.180 nan 0.000 0.424 379 E N 0.999 121.124 120.200 -0.125 0.000 2.408 379 E HA 0.305 4.655 4.350 -0.000 0.000 0.275 379 E C 0.664 177.099 176.600 -0.275 0.000 0.935 379 E CA -0.510 55.594 56.400 -0.493 0.000 0.775 379 E CB 1.276 30.142 29.700 -1.389 0.000 1.277 379 E HN 0.141 nan 8.360 nan 0.000 0.455 380 S N 0.874 116.428 115.700 -0.243 0.000 2.444 380 S HA -0.292 4.178 4.470 -0.000 0.000 0.244 380 S C 1.358 175.706 174.600 -0.420 0.000 1.025 380 S CA 1.694 59.795 58.200 -0.164 0.000 0.995 380 S CB -1.002 62.230 63.200 0.054 0.000 0.781 380 S HN 0.632 nan 8.310 nan 0.000 0.496 381 S N 1.090 116.421 115.700 -0.615 0.000 2.501 381 S HA 0.121 4.591 4.470 -0.000 0.000 0.220 381 S C 1.603 176.046 174.600 -0.262 0.000 0.997 381 S CA 0.286 58.037 58.200 -0.749 0.000 0.919 381 S CB -0.333 62.475 63.200 -0.654 0.000 0.778 381 S HN 0.641 nan 8.310 nan 0.000 0.523 382 S N 1.050 116.690 115.700 -0.100 0.000 2.575 382 S HA 0.177 4.647 4.470 -0.000 0.000 0.215 382 S C 0.043 174.742 174.600 0.165 0.000 0.966 382 S CA -0.302 57.951 58.200 0.088 0.000 0.911 382 S CB -0.308 63.001 63.200 0.182 0.000 0.780 382 S HN 0.511 nan 8.310 nan 0.000 0.514 383 D N 1.899 122.363 120.400 0.107 0.000 2.283 383 D HA 0.331 4.971 4.640 -0.000 0.000 0.248 383 D C 0.015 176.409 176.300 0.158 0.000 1.072 383 D CA -0.319 53.807 54.000 0.210 0.000 0.929 383 D CB 0.822 41.666 40.800 0.074 0.000 1.182 383 D HN 0.034 nan 8.370 nan 0.000 0.433 384 K N 0.264 120.814 120.400 0.249 0.000 2.155 384 K HA 0.434 4.754 4.320 -0.000 0.000 0.237 384 K C 0.291 176.938 176.600 0.078 0.000 1.040 384 K CA -0.580 55.770 56.287 0.105 0.000 0.912 384 K CB 0.743 33.290 32.500 0.079 0.000 1.137 384 K HN 0.624 nan 8.250 nan 0.000 0.498 385 T N -2.732 111.847 114.554 0.041 0.000 2.870 385 T HA 0.641 4.991 4.350 -0.000 0.000 0.277 385 T C 0.758 175.467 174.700 0.016 0.000 1.000 385 T CA -0.254 61.858 62.100 0.020 0.000 0.982 385 T CB 1.326 70.203 68.868 0.014 0.000 1.249 385 T HN 0.803 nan 8.240 nan 0.000 0.589 386 G N 1.435 110.235 108.800 -0.001 0.000 2.566 386 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.280 386 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.280 386 G C 0.626 175.527 174.900 0.002 0.000 1.225 386 G CA 0.521 45.620 45.100 -0.003 0.000 0.966 386 G HN 0.836 nan 8.290 nan 0.000 0.560 387 N N 1.077 119.783 118.700 0.009 0.000 2.443 387 N HA 0.023 4.762 4.740 -0.000 0.000 0.184 387 N C 1.881 177.414 175.510 0.038 0.000 1.037 387 N CA 1.496 54.555 53.050 0.016 0.000 0.896 387 N CB -0.027 38.469 38.487 0.015 0.000 0.959 387 N HN 0.678 nan 8.380 nan 0.000 0.442 388 E N -0.567 119.667 120.200 0.056 0.000 2.463 388 E HA 0.093 4.443 4.350 -0.000 0.000 0.193 388 E C -0.305 176.396 176.600 0.169 0.000 1.041 388 E CA -0.201 56.269 56.400 0.117 0.000 0.879 388 E CB 0.296 30.055 29.700 0.098 0.000 0.997 388 E HN 0.027 nan 8.360 nan 0.000 0.478 389 S N 0.863 116.611 115.700 0.080 0.000 2.465 389 S HA 0.072 4.542 4.470 -0.000 0.000 0.280 389 S C 1.299 175.893 174.600 -0.009 0.000 1.232 389 S CA -0.384 57.842 58.200 0.044 0.000 1.066 389 S CB 0.309 63.480 63.200 -0.049 0.000 0.929 389 S HN 0.281 nan 8.310 nan 0.000 0.494 390 L N 5.274 126.466 121.223 -0.051 0.000 2.079 390 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 390 L C 2.342 179.151 176.870 -0.101 0.000 1.081 390 L CA 1.079 55.849 54.840 -0.117 0.000 0.752 390 L CB -0.699 41.210 42.059 -0.249 0.000 0.896 390 L HN 0.580 nan 8.230 nan 0.000 0.433 391 V N 0.159 119.873 119.914 -0.333 0.000 2.307 391 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 391 V C 2.691 178.577 176.094 -0.346 0.000 1.045 391 V CA 1.902 63.802 62.300 -0.667 0.000 1.024 391 V CB -1.299 29.880 31.823 -1.074 0.000 0.651 391 V HN 0.553 nan 8.190 nan 0.000 0.449 392 G N -0.046 108.599 108.800 -0.258 0.000 2.529 392 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 392 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 392 G C 1.692 176.542 174.900 -0.084 0.000 1.177 392 G CA 1.833 46.834 45.100 -0.165 0.000 0.773 392 G HN 0.460 nan 8.290 nan 0.000 0.573 393 T N 0.573 115.099 114.554 -0.047 0.000 2.720 393 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 393 T C 2.505 177.219 174.700 0.023 0.000 1.037 393 T CA 1.400 63.498 62.100 -0.004 0.000 1.144 393 T CB -0.291 68.584 68.868 0.011 0.000 0.864 393 T HN 0.079 nan 8.240 nan 0.000 0.444 394 V N 0.903 120.862 119.914 0.076 0.000 2.453 394 V HA -0.092 4.028 4.120 -0.000 0.000 0.247 394 V C 2.604 178.746 176.094 0.080 0.000 1.048 394 V CA 1.027 63.410 62.300 0.137 0.000 1.049 394 V CB -0.499 31.572 31.823 0.413 0.000 0.672 394 V HN 0.314 nan 8.190 nan 0.000 0.457 395 V N 0.664 120.606 119.914 0.047 0.000 2.307 395 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 395 V C 2.329 178.427 176.094 0.006 0.000 1.045 395 V CA 2.051 64.363 62.300 0.020 0.000 1.024 395 V CB -0.864 30.922 31.823 -0.061 0.000 0.651 395 V HN 0.544 nan 8.190 nan 0.000 0.449 396 N N 1.275 119.969 118.700 -0.009 0.000 2.104 396 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 396 N C 1.839 177.351 175.510 0.003 0.000 1.024 396 N CA 1.710 54.758 53.050 -0.003 0.000 0.853 396 N CB -0.847 37.635 38.487 -0.010 0.000 1.008 396 N HN 0.506 nan 8.380 nan 0.000 0.424 397 G N -0.324 108.474 108.800 -0.004 0.000 2.598 397 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.215 397 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.215 397 G C 1.183 176.056 174.900 -0.044 0.000 1.131 397 G CA 0.145 45.236 45.100 -0.014 0.000 0.785 397 G HN 0.149 nan 8.290 nan 0.000 0.539 398 L N 0.053 121.241 121.223 -0.059 0.000 2.554 398 L HA 0.329 4.669 4.340 -0.000 0.000 0.226 398 L C 2.003 178.942 176.870 0.115 0.000 1.137 398 L CA 0.952 55.732 54.840 -0.099 0.000 0.863 398 L CB 0.006 41.984 42.059 -0.134 0.000 0.985 398 L HN 0.371 nan 8.230 nan 0.000 0.451 399 G N -2.079 106.766 108.800 0.075 0.000 2.154 399 G HA2 0.134 4.094 3.960 -0.000 0.000 0.186 399 G HA3 0.134 4.094 3.960 -0.000 0.000 0.186 399 G C 0.726 175.663 174.900 0.063 0.000 1.000 399 G CA -0.173 44.977 45.100 0.084 0.000 0.664 399 G HN 0.841 nan 8.290 nan 0.000 0.513 400 G N -1.433 107.395 108.800 0.048 0.000 2.760 400 G HA2 0.213 4.173 3.960 -0.000 0.000 0.246 400 G HA3 0.213 4.173 3.960 -0.000 0.000 0.246 400 G C 1.138 176.061 174.900 0.037 0.000 1.359 400 G CA 1.018 46.133 45.100 0.025 0.000 0.861 400 G HN 1.847 nan 8.290 nan 0.000 0.541 401 T N -1.990 112.570 114.554 0.010 0.000 2.881 401 T HA 0.097 4.447 4.350 -0.000 0.000 0.270 401 T C 2.609 177.324 174.700 0.024 0.000 1.068 401 T CA 1.994 64.099 62.100 0.009 0.000 1.131 401 T CB -0.539 68.317 68.868 -0.020 0.000 0.871 401 T HN 2.004 nan 8.240 nan 0.000 0.479 402 G N 1.337 110.150 108.800 0.022 0.000 2.479 402 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.220 402 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.220 402 G C 1.493 176.413 174.900 0.032 0.000 1.115 402 G CA 0.502 45.614 45.100 0.020 0.000 0.757 402 G HN 0.478 nan 8.290 nan 0.000 0.560 403 K N -0.485 119.956 120.400 0.069 0.000 2.374 403 K HA 0.361 4.681 4.320 -0.000 0.000 0.196 403 K C 0.587 177.256 176.600 0.114 0.000 1.023 403 K CA -0.246 56.097 56.287 0.093 0.000 1.103 403 K CB 0.206 32.819 32.500 0.188 0.000 0.848 403 K HN 0.229 nan 8.250 nan 0.000 0.528 404 L N 1.513 122.796 121.223 0.099 0.000 2.418 404 L HA 0.149 4.489 4.340 -0.000 0.000 0.265 404 L C 0.760 177.654 176.870 0.039 0.000 1.143 404 L CA -0.589 54.312 54.840 0.102 0.000 0.809 404 L CB 0.659 42.768 42.059 0.083 0.000 1.124 404 L HN 0.227 nan 8.230 nan 0.000 0.456 405 E N 3.238 123.461 120.200 0.039 0.000 2.415 405 E HA -0.054 4.296 4.350 -0.000 0.000 0.260 405 E C -1.045 175.561 176.600 0.010 0.000 1.016 405 E CA -0.150 56.261 56.400 0.018 0.000 0.924 405 E CB 0.705 30.434 29.700 0.049 0.000 0.961 405 E HN 0.358 nan 8.360 nan 0.000 0.459 406 Q N 4.887 124.689 119.800 0.003 0.000 2.421 406 Q HA 0.264 4.604 4.340 -0.000 0.000 0.242 406 Q C -0.300 175.706 176.000 0.009 0.000 1.024 406 Q CA -0.065 55.737 55.803 -0.002 0.000 0.891 406 Q CB 0.949 29.683 28.738 -0.007 0.000 1.222 406 Q HN 0.376 nan 8.270 nan 0.000 0.483 407 R N 2.077 122.586 120.500 0.014 0.000 2.502 407 R HA 0.217 4.557 4.340 -0.000 0.000 0.298 407 R C -0.869 175.441 176.300 0.017 0.000 1.018 407 R CA -0.318 55.801 56.100 0.033 0.000 0.899 407 R CB 1.504 31.857 30.300 0.088 0.000 1.181 407 R HN 0.605 nan 8.270 nan 0.000 0.444 408 E N 2.781 122.982 120.200 0.002 0.000 2.354 408 E HA 0.015 4.365 4.350 -0.000 0.000 0.269 408 E C -0.130 176.471 176.600 0.001 0.000 1.036 408 E CA -0.490 55.906 56.400 -0.008 0.000 0.876 408 E CB 0.742 30.431 29.700 -0.019 0.000 1.009 408 E HN 0.598 nan 8.360 nan 0.000 0.416 409 N N 2.281 120.987 118.700 0.009 0.000 2.322 409 N HA 0.017 4.757 4.740 -0.000 0.000 0.270 409 N C -0.812 174.718 175.510 0.034 0.000 1.286 409 N CA -0.456 52.621 53.050 0.045 0.000 0.948 409 N CB 0.527 39.044 38.487 0.049 0.000 1.164 409 N HN 0.328 nan 8.380 nan 0.000 0.551 410 E N -0.740 119.527 120.200 0.111 0.000 2.113 410 E HA 0.292 4.642 4.350 -0.000 0.000 0.273 410 E C -0.429 176.266 176.600 0.158 0.000 0.924 410 E CA -0.315 56.133 56.400 0.079 0.000 0.764 410 E CB 0.515 30.308 29.700 0.155 0.000 1.104 410 E HN 0.658 nan 8.360 nan 0.000 0.406 411 L N 2.318 123.578 121.223 0.062 0.000 2.590 411 L HA 0.252 4.592 4.340 -0.000 0.000 0.227 411 L C 0.673 177.648 176.870 0.174 0.000 1.099 411 L CA -0.034 54.921 54.840 0.191 0.000 0.872 411 L CB 0.412 42.517 42.059 0.075 0.000 1.088 411 L HN 0.369 nan 8.230 nan 0.000 0.479 412 S N -0.111 115.501 115.700 -0.146 0.000 2.410 412 S HA 0.342 4.812 4.470 -0.000 0.000 0.304 412 S C -0.892 173.402 174.600 -0.510 0.000 1.095 412 S CA -0.300 57.790 58.200 -0.183 0.000 1.089 412 S CB 0.069 63.181 63.200 -0.147 0.000 0.968 412 S HN 0.153 nan 8.310 nan 0.000 0.480 413 Y N 5.953 126.281 120.300 0.046 0.000 2.837 413 Y HA 0.340 4.890 4.550 -0.000 0.000 0.356 413 Y C -1.916 173.984 175.900 0.001 0.000 1.035 413 Y CA -1.890 56.230 58.100 0.035 0.000 1.165 413 Y CB 1.067 39.529 38.460 0.003 0.000 1.147 413 Y HN 0.544 nan 8.280 nan 0.000 0.628 414 P HA -0.143 nan 4.420 nan 0.000 0.218 414 P C 0.562 177.922 177.300 0.101 0.000 1.149 414 P CA 1.475 64.592 63.100 0.027 0.000 0.817 414 P CB 0.423 32.111 31.700 -0.021 0.000 0.785 415 E N -0.746 119.556 120.200 0.169 0.000 2.437 415 E HA 0.090 4.440 4.350 -0.000 0.000 0.189 415 E C 0.334 176.991 176.600 0.095 0.000 1.054 415 E CA -0.176 56.325 56.400 0.169 0.000 0.874 415 E CB -0.007 29.868 29.700 0.292 0.000 1.011 415 E HN 0.077 nan 8.360 nan 0.000 0.474 416 S N 0.515 116.268 115.700 0.087 0.000 2.562 416 S HA 0.010 4.480 4.470 -0.000 0.000 0.281 416 S C 1.025 175.597 174.600 -0.047 0.000 1.333 416 S CA -0.319 57.900 58.200 0.031 0.000 1.052 416 S CB 1.415 64.644 63.200 0.049 0.000 0.884 416 S HN 0.082 nan 8.310 nan 0.000 0.506 417 V N 5.588 125.402 119.914 -0.166 0.000 3.573 417 V HA 0.188 4.308 4.120 -0.000 0.000 0.270 417 V C -0.717 175.111 176.094 -0.443 0.000 1.221 417 V CA 0.743 62.848 62.300 -0.325 0.000 1.163 417 V CB -0.845 30.721 31.823 -0.428 0.000 0.847 417 V HN 0.801 nan 8.190 nan 0.000 0.468 418 Y N -0.223 120.015 120.300 -0.103 0.000 2.352 418 Y HA 0.383 4.933 4.550 -0.000 0.000 0.339 418 Y C 1.102 176.916 175.900 -0.143 0.000 0.992 418 Y CA -0.943 57.073 58.100 -0.140 0.000 1.100 418 Y CB 1.374 39.705 38.460 -0.214 0.000 1.192 418 Y HN 0.045 nan 8.280 nan 0.000 0.458 419 D N 1.128 121.540 120.400 0.020 0.000 2.120 419 D HA -0.161 4.479 4.640 -0.000 0.000 0.202 419 D C 1.628 177.889 176.300 -0.065 0.000 0.972 419 D CA 1.431 55.417 54.000 -0.023 0.000 0.837 419 D CB -0.146 40.646 40.800 -0.013 0.000 0.989 419 D HN 0.679 nan 8.370 nan 0.000 0.469 420 N N 1.678 120.313 118.700 -0.109 0.000 2.094 420 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 420 N C 1.994 177.360 175.510 -0.240 0.000 1.023 420 N CA 0.851 53.798 53.050 -0.172 0.000 0.857 420 N CB -0.993 37.339 38.487 -0.258 0.000 1.013 420 N HN 0.245 nan 8.380 nan 0.000 0.426 421 L N 0.164 121.208 121.223 -0.298 0.000 2.072 421 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 421 L C 2.516 179.209 176.870 -0.295 0.000 1.079 421 L CA 1.460 56.017 54.840 -0.471 0.000 0.752 421 L CB -0.401 41.369 42.059 -0.482 0.000 0.906 421 L HN 0.166 nan 8.230 nan 0.000 0.436 422 K N 0.195 120.522 120.400 -0.122 0.000 2.152 422 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 422 K C 1.083 177.665 176.600 -0.029 0.000 1.048 422 K CA 2.107 58.374 56.287 -0.033 0.000 0.933 422 K CB -0.315 32.179 32.500 -0.010 0.000 0.721 422 K HN 0.478 nan 8.250 nan 0.000 0.447 423 N N -0.469 118.197 118.700 -0.056 0.000 2.295 423 N HA 0.151 4.891 4.740 -0.000 0.000 0.221 423 N C -0.228 175.273 175.510 -0.014 0.000 1.129 423 N CA 0.249 53.283 53.050 -0.027 0.000 0.836 423 N CB 0.853 39.324 38.487 -0.027 0.000 1.040 423 N HN 0.392 nan 8.380 nan 0.000 0.494 424 G N 1.939 110.725 108.800 -0.023 0.000 2.249 424 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.273 424 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.273 424 G C 0.277 175.264 174.900 0.146 0.000 1.036 424 G CA -0.135 45.031 45.100 0.110 0.000 0.824 424 G HN 0.333 nan 8.290 nan 0.000 0.504 425 M N -1.925 117.659 119.600 -0.026 0.000 3.770 425 M HA -0.154 4.326 4.480 -0.000 0.000 0.160 425 M C -1.175 175.133 176.300 0.013 0.000 1.484 425 M CA 1.234 56.517 55.300 -0.028 0.000 1.011 425 M CB -1.553 31.048 32.600 0.002 0.000 1.324 425 M HN 0.315 nan 8.290 nan 0.000 0.418 426 P HA 0.206 nan 4.420 nan 0.000 0.293 426 P C 0.298 177.592 177.300 -0.010 0.000 1.285 426 P CA -0.172 62.926 63.100 -0.004 0.000 0.775 426 P CB 0.461 32.158 31.700 -0.005 0.000 1.351 427 S N 0.000 115.697 115.700 -0.005 0.000 2.498 427 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 427 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 427 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 427 S HN 0.000 nan 8.310 nan 0.000 0.517