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 3ck5_1_D DATA FIRST_RESID 3 DATA SEQUENCE LIERVRTDLY RIPLXXXXXX XXXXXXXDFE LITVRIEDSD GATGLGYTYT DATA SEQUENCE VNHGGAAVAT XVDKDLRGCL LGADAEQIEK IWQSXWWRLH YAGRGGHATS DATA SEQUENCE AISAVDIALW DLKGIRARTP LWKLFGGYDP VVPVYAGGID LELPVADLKT DATA SEQUENCE QADRFLAGGF RAIKXKVGRP DLKEDVDRVS ALREHLGDSF PLXVDANXKW DATA SEQUENCE TVDGAIRAAR ALAPFDLHWI EEPTIPDDLV GNARIVRESG HTIAGGENLH DATA SEQUENCE TLYDFHNAVR AGSLTLPEPD VSNIGGYTTF RKVAALAEAN NXLLTSHGVH DATA SEQUENCE DLTVHALASV PHRTYXEAHX XXXXXXXXXX XAVTDGCVSA PDRPGHGVVL DATA SEQUENCE DFERLGRL 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.868 176.870 -0.004 0.000 1.165 3 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 3 L CB 0.000 42.057 42.059 -0.002 0.000 0.961 4 I N 1.053 121.623 120.570 -0.000 0.000 2.416 4 I HA 0.130 4.300 4.170 -0.000 0.000 0.288 4 I C 0.611 176.730 176.117 0.003 0.000 1.051 4 I CA 0.373 61.675 61.300 0.003 0.000 1.375 4 I CB 1.399 39.403 38.000 0.008 0.000 1.407 4 I HN 0.747 nan 8.210 nan 0.000 0.516 5 E N 4.570 124.772 120.200 0.003 0.000 2.364 5 E HA 0.233 4.583 4.350 -0.000 0.000 0.203 5 E C 0.148 176.749 176.600 0.002 0.000 0.888 5 E CA 0.127 56.528 56.400 0.001 0.000 0.989 5 E CB 0.792 30.491 29.700 -0.001 0.000 0.985 5 E HN 0.461 nan 8.360 nan 0.000 0.499 6 R N 0.565 121.067 120.500 0.003 0.000 2.575 6 R HA 0.443 4.783 4.340 -0.000 0.000 0.293 6 R C -1.449 174.857 176.300 0.009 0.000 0.983 6 R CA -0.518 55.584 56.100 0.002 0.000 0.887 6 R CB 2.548 32.846 30.300 -0.003 0.000 1.184 6 R HN -0.140 nan 8.270 nan 0.000 0.445 7 V N 4.424 124.343 119.914 0.009 0.000 2.289 7 V HA 0.341 4.460 4.120 -0.000 0.000 0.272 7 V C -0.063 176.039 176.094 0.013 0.000 1.026 7 V CA -0.630 61.680 62.300 0.017 0.000 0.807 7 V CB 1.049 32.883 31.823 0.017 0.000 1.044 7 V HN 0.555 nan 8.190 nan 0.000 0.443 8 R N 2.466 122.974 120.500 0.014 0.000 2.205 8 R HA 0.499 4.839 4.340 -0.000 0.000 0.342 8 R C -0.302 176.016 176.300 0.030 0.000 1.058 8 R CA -0.197 55.905 56.100 0.004 0.000 0.904 8 R CB 1.121 31.406 30.300 -0.025 0.000 1.089 8 R HN 0.508 nan 8.270 nan 0.000 0.471 9 T N 2.927 117.493 114.554 0.019 0.000 2.770 9 T HA 0.265 4.615 4.350 -0.000 0.000 0.283 9 T C -0.464 174.229 174.700 -0.011 0.000 0.988 9 T CA -0.691 61.426 62.100 0.029 0.000 0.957 9 T CB 1.176 70.054 68.868 0.016 0.000 0.930 9 T HN 0.377 nan 8.240 nan 0.000 0.443 10 D N 1.873 122.269 120.400 -0.007 0.000 2.450 10 D HA 0.606 5.246 4.640 -0.000 0.000 0.238 10 D C -1.001 175.147 176.300 -0.254 0.000 1.020 10 D CA -0.592 53.299 54.000 -0.182 0.000 1.010 10 D CB 2.675 43.330 40.800 -0.241 0.000 1.342 10 D HN 0.284 nan 8.370 nan 0.000 0.530 11 L N 1.368 122.301 121.223 -0.483 0.000 2.439 11 L HA 0.394 4.734 4.340 -0.000 0.000 0.270 11 L C -2.078 174.545 176.870 -0.412 0.000 0.972 11 L CA -0.491 54.168 54.840 -0.302 0.000 0.836 11 L CB 1.212 43.180 42.059 -0.152 0.000 1.255 11 L HN 0.256 nan 8.230 nan 0.000 0.404 12 Y N 3.832 124.124 120.300 -0.014 0.000 2.338 12 Y HA 0.603 5.153 4.550 -0.000 0.000 0.333 12 Y C 0.051 175.926 175.900 -0.041 0.000 0.968 12 Y CA -0.813 57.277 58.100 -0.017 0.000 1.123 12 Y CB 1.623 40.074 38.460 -0.015 0.000 1.165 12 Y HN 0.357 nan 8.280 nan 0.000 0.452 13 R N 4.031 124.602 120.500 0.118 0.000 2.234 13 R HA 0.581 4.920 4.340 -0.000 0.000 0.324 13 R C -0.858 175.495 176.300 0.089 0.000 1.054 13 R CA -0.276 55.866 56.100 0.069 0.000 0.912 13 R CB 0.840 31.167 30.300 0.044 0.000 1.030 13 R HN 0.679 nan 8.270 nan 0.000 0.455 14 I N 4.930 125.561 120.570 0.100 0.000 2.693 14 I HA 0.434 4.603 4.170 -0.000 0.000 0.303 14 I C -2.033 174.157 176.117 0.123 0.000 1.025 14 I CA -2.537 58.834 61.300 0.119 0.000 1.086 14 I CB 2.446 40.548 38.000 0.169 0.000 1.268 14 I HN 0.372 nan 8.210 nan 0.000 0.440 15 P HA 0.261 nan 4.420 nan 0.000 0.285 15 P C -0.477 176.859 177.300 0.059 0.000 1.269 15 P CA -0.564 62.576 63.100 0.067 0.000 0.844 15 P CB 1.242 32.968 31.700 0.043 0.000 1.094 31 F N 1.360 121.317 119.950 0.012 0.000 2.434 31 F HA 0.318 4.844 4.527 -0.000 0.000 0.358 31 F C 0.417 176.246 175.800 0.047 0.000 1.136 31 F CA -0.523 57.489 58.000 0.018 0.000 1.157 31 F CB 0.815 39.797 39.000 -0.030 0.000 1.167 31 F HN 0.452 nan 8.300 nan 0.000 0.539 32 E N 6.673 126.752 120.200 -0.200 0.000 2.001 32 E HA 0.270 4.620 4.350 -0.000 0.000 0.279 32 E C -1.236 175.146 176.600 -0.363 0.000 1.045 32 E CA -0.600 55.683 56.400 -0.195 0.000 0.833 32 E CB 0.483 30.144 29.700 -0.066 0.000 1.077 32 E HN 0.667 nan 8.360 nan 0.000 0.397 33 L N 5.181 126.205 121.223 -0.332 0.000 2.343 33 L HA 0.547 4.887 4.340 -0.000 0.000 0.275 33 L C -1.098 175.785 176.870 0.021 0.000 1.056 33 L CA -0.300 54.400 54.840 -0.234 0.000 0.804 33 L CB 1.074 43.001 42.059 -0.220 0.000 1.203 33 L HN 0.514 nan 8.230 nan 0.000 0.440 34 I N 3.510 124.127 120.570 0.078 0.000 2.497 34 I HA 0.328 4.498 4.170 -0.000 0.000 0.284 34 I C -0.519 175.725 176.117 0.212 0.000 1.060 34 I CA -0.426 60.945 61.300 0.119 0.000 1.071 34 I CB 1.935 39.976 38.000 0.068 0.000 1.216 34 I HN 0.673 nan 8.210 nan 0.000 0.442 35 T N 2.926 117.646 114.554 0.278 0.000 2.895 35 T HA 0.804 5.153 4.350 -0.000 0.000 0.283 35 T C -0.514 174.355 174.700 0.282 0.000 1.014 35 T CA -0.775 61.539 62.100 0.356 0.000 1.037 35 T CB 2.231 71.402 68.868 0.505 0.000 1.006 35 T HN 0.183 nan 8.240 nan 0.000 0.468 36 V N 2.485 122.563 119.914 0.274 0.000 2.638 36 V HA 0.607 4.726 4.120 -0.000 0.000 0.306 36 V C -0.293 175.923 176.094 0.203 0.000 1.052 36 V CA -0.953 61.460 62.300 0.190 0.000 0.885 36 V CB 1.984 33.896 31.823 0.148 0.000 0.999 36 V HN 0.890 nan 8.190 nan 0.000 0.424 37 R N 4.578 125.161 120.500 0.139 0.000 2.513 37 R HA 0.703 5.042 4.340 -0.000 0.000 0.301 37 R C -1.356 174.986 176.300 0.071 0.000 0.968 37 R CA -0.534 55.634 56.100 0.114 0.000 0.872 37 R CB 2.244 32.576 30.300 0.055 0.000 1.177 37 R HN 0.594 nan 8.270 nan 0.000 0.444 38 I N 2.027 122.640 120.570 0.073 0.000 2.406 38 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 38 I C -0.208 175.928 176.117 0.031 0.000 0.999 38 I CA -0.563 60.766 61.300 0.047 0.000 1.124 38 I CB 2.026 40.058 38.000 0.052 0.000 1.289 38 I HN 0.552 nan 8.210 nan 0.000 0.441 39 E N 5.809 126.019 120.200 0.017 0.000 2.171 39 E HA 0.317 4.667 4.350 -0.000 0.000 0.271 39 E C -1.372 175.230 176.600 0.004 0.000 0.916 39 E CA -0.725 55.680 56.400 0.009 0.000 0.774 39 E CB 1.471 31.172 29.700 0.002 0.000 1.128 39 E HN 0.659 nan 8.360 nan 0.000 0.403 40 D N 2.029 122.429 120.400 0.001 0.000 2.387 40 D HA 0.098 4.738 4.640 -0.000 0.000 0.255 40 D C 1.016 177.314 176.300 -0.004 0.000 1.081 40 D CA -0.283 53.715 54.000 -0.003 0.000 0.994 40 D CB 1.428 42.223 40.800 -0.008 0.000 1.127 40 D HN 0.366 nan 8.370 nan 0.000 0.513 41 S N 0.067 115.764 115.700 -0.005 0.000 2.407 41 S HA -0.276 4.193 4.470 -0.000 0.000 0.235 41 S C 0.706 175.303 174.600 -0.005 0.000 1.036 41 S CA 1.303 59.500 58.200 -0.004 0.000 1.013 41 S CB -0.646 62.552 63.200 -0.005 0.000 0.820 41 S HN 0.544 nan 8.310 nan 0.000 0.476 42 D N 1.758 122.154 120.400 -0.006 0.000 2.413 42 D HA 0.394 5.033 4.640 -0.000 0.000 0.237 42 D C 1.109 177.406 176.300 -0.006 0.000 1.171 42 D CA 0.600 54.596 54.000 -0.007 0.000 0.839 42 D CB -0.481 40.314 40.800 -0.009 0.000 0.950 42 D HN 0.584 nan 8.370 nan 0.000 0.499 43 G N 0.368 109.166 108.800 -0.004 0.000 2.323 43 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.292 43 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.292 43 G C 0.258 175.156 174.900 -0.002 0.000 1.040 43 G CA 0.273 45.371 45.100 -0.003 0.000 0.942 43 G HN 0.600 nan 8.290 nan 0.000 0.506 44 A N -0.446 122.372 122.820 -0.003 0.000 2.337 44 A HA 0.921 5.241 4.320 -0.000 0.000 0.329 44 A C 0.205 177.791 177.584 0.004 0.000 1.146 44 A CA 0.078 52.114 52.037 -0.002 0.000 0.800 44 A CB 1.633 20.627 19.000 -0.009 0.000 1.220 44 A HN 0.684 nan 8.150 nan 0.000 0.472 45 T N 1.079 115.639 114.554 0.010 0.000 2.807 45 T HA 0.662 5.012 4.350 -0.000 0.000 0.279 45 T C 0.138 174.858 174.700 0.035 0.000 0.993 45 T CA -0.103 62.012 62.100 0.025 0.000 0.970 45 T CB 1.676 70.563 68.868 0.031 0.000 0.950 45 T HN 1.065 nan 8.240 nan 0.000 0.441 46 G N 1.965 110.797 108.800 0.054 0.000 2.513 46 G HA2 0.621 4.581 3.960 -0.000 0.000 0.317 46 G HA3 0.621 4.581 3.960 -0.000 0.000 0.317 46 G C -1.384 173.608 174.900 0.153 0.000 1.277 46 G CA -0.534 44.610 45.100 0.072 0.000 0.955 46 G HN 0.630 nan 8.290 nan 0.000 0.484 47 L N 2.259 123.626 121.223 0.240 0.000 2.309 47 L HA 0.897 5.237 4.340 -0.000 0.000 0.282 47 L C 0.285 177.402 176.870 0.412 0.000 1.036 47 L CA -0.415 54.646 54.840 0.369 0.000 0.806 47 L CB 1.720 44.071 42.059 0.486 0.000 1.220 47 L HN 0.643 nan 8.230 nan 0.000 0.429 48 G N 3.802 112.801 108.800 0.331 0.000 2.682 48 G HA2 0.608 4.568 3.960 -0.000 0.000 0.300 48 G HA3 0.608 4.568 3.960 -0.000 0.000 0.300 48 G C -2.136 172.931 174.900 0.278 0.000 1.391 48 G CA -0.363 44.873 45.100 0.226 0.000 0.990 48 G HN 0.811 nan 8.290 nan 0.000 0.501 49 Y N -1.195 119.180 120.300 0.126 0.000 2.581 49 Y HA 0.857 5.407 4.550 -0.000 0.000 0.337 49 Y C -0.453 175.514 175.900 0.112 0.000 1.108 49 Y CA -1.223 56.947 58.100 0.118 0.000 1.033 49 Y CB 1.609 40.138 38.460 0.116 0.000 1.318 49 Y HN 0.737 nan 8.280 nan 0.000 0.459 50 T N 1.020 115.786 114.554 0.353 0.000 2.696 50 T HA 0.799 5.149 4.350 -0.000 0.000 0.291 50 T C -1.785 173.054 174.700 0.232 0.000 1.095 50 T CA -0.159 62.077 62.100 0.227 0.000 1.026 50 T CB 1.249 70.124 68.868 0.013 0.000 1.390 50 T HN 1.114 nan 8.240 nan 0.000 0.513 51 Y N -1.554 118.762 120.300 0.026 0.000 2.958 51 Y HA 0.798 5.347 4.550 -0.000 0.000 0.315 51 Y C -0.753 175.117 175.900 -0.050 0.000 1.541 51 Y CA -0.611 57.406 58.100 -0.139 0.000 1.087 51 Y CB 0.748 38.968 38.460 -0.401 0.000 1.593 51 Y HN 0.885 nan 8.280 nan 0.000 0.446 52 T N -1.035 113.590 114.554 0.118 0.000 2.749 52 T HA 0.579 4.929 4.350 -0.000 0.000 0.310 52 T C -1.554 173.292 174.700 0.242 0.000 1.496 52 T CA -0.457 61.732 62.100 0.149 0.000 1.006 52 T CB 0.989 69.913 68.868 0.093 0.000 1.457 52 T HN 1.683 nan 8.240 nan 0.000 0.497 53 V N -0.134 119.916 119.914 0.227 0.000 2.448 53 V HA 0.667 4.786 4.120 -0.000 0.000 0.295 53 V C 0.618 176.726 176.094 0.023 0.000 1.025 53 V CA -0.180 62.236 62.300 0.195 0.000 0.859 53 V CB 0.013 31.974 31.823 0.231 0.000 0.988 53 V HN 1.166 nan 8.190 nan 0.000 0.431 54 N N 2.029 120.669 118.700 -0.099 0.000 1.922 54 N HA -0.232 4.507 4.740 -0.000 0.000 0.219 54 N C 0.281 175.364 175.510 -0.713 0.000 0.931 54 N CA 2.229 54.996 53.050 -0.471 0.000 3.603 54 N CB -0.972 37.113 38.487 -0.671 0.000 0.737 54 N HN 0.941 nan 8.380 nan 0.000 0.353 55 H N -2.257 116.863 119.070 0.084 0.000 3.048 55 H HA 0.442 4.998 4.556 -0.000 0.000 0.296 55 H C 1.359 176.726 175.328 0.066 0.000 1.508 55 H CA 0.094 56.178 56.048 0.059 0.000 1.250 55 H CB 0.742 30.536 29.762 0.053 0.000 1.896 55 H HN 0.297 nan 8.280 nan 0.000 0.604 56 G N -0.633 108.262 108.800 0.158 0.000 2.413 56 G HA2 -0.405 3.554 3.960 -0.000 0.000 0.259 56 G HA3 -0.405 3.554 3.960 -0.000 0.000 0.259 56 G C 1.440 176.354 174.900 0.023 0.000 1.003 56 G CA 1.483 46.586 45.100 0.005 0.000 0.629 56 G HN 0.908 nan 8.290 nan 0.000 0.548 57 G N 0.856 109.686 108.800 0.050 0.000 2.513 57 G HA2 0.069 4.029 3.960 -0.000 0.000 0.219 57 G HA3 0.069 4.029 3.960 -0.000 0.000 0.219 57 G C 2.051 176.948 174.900 -0.004 0.000 1.160 57 G CA 3.010 48.121 45.100 0.019 0.000 0.767 57 G HN 1.684 nan 8.290 nan 0.000 0.571 58 A N 1.039 123.851 122.820 -0.013 0.000 1.902 58 A HA 0.285 4.605 4.320 -0.000 0.000 0.217 58 A C 2.834 180.395 177.584 -0.038 0.000 1.181 58 A CA 2.263 54.284 52.037 -0.026 0.000 0.623 58 A CB -0.788 18.198 19.000 -0.022 0.000 0.818 58 A HN 0.909 nan 8.150 nan 0.000 0.443 59 A N -0.612 122.172 122.820 -0.061 0.000 1.933 59 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 59 A C 2.228 179.778 177.584 -0.056 0.000 1.175 59 A CA 1.806 53.791 52.037 -0.088 0.000 0.628 59 A CB -0.793 18.095 19.000 -0.187 0.000 0.814 59 A HN 0.357 nan 8.150 nan 0.000 0.444 60 V N -0.303 119.596 119.914 -0.025 0.000 2.270 60 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 60 V C 3.079 179.172 176.094 -0.002 0.000 1.043 60 V CA 1.827 64.132 62.300 0.008 0.000 1.014 60 V CB -1.297 30.548 31.823 0.037 0.000 0.645 60 V HN 0.616 nan 8.190 nan 0.000 0.447 61 A N -0.510 122.306 122.820 -0.007 0.000 1.903 61 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 61 A C 1.709 179.285 177.584 -0.014 0.000 1.191 61 A CA 2.244 54.275 52.037 -0.010 0.000 0.638 61 A CB -1.039 17.945 19.000 -0.027 0.000 0.823 61 A HN 0.539 nan 8.150 nan 0.000 0.451 65 D N 0.540 120.939 120.400 -0.001 0.000 2.149 65 D HA -0.243 4.397 4.640 -0.000 0.000 0.194 65 D C 1.990 178.287 176.300 -0.006 0.000 1.001 65 D CA 2.140 56.137 54.000 -0.004 0.000 0.849 65 D CB 0.203 40.996 40.800 -0.011 0.000 0.939 65 D HN 0.256 nan 8.370 nan 0.000 0.449 66 K N 0.045 120.439 120.400 -0.009 0.000 2.108 66 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 66 K C 1.540 178.136 176.600 -0.007 0.000 1.036 66 K CA 1.023 57.305 56.287 -0.009 0.000 0.965 66 K CB -0.058 32.434 32.500 -0.013 0.000 0.804 66 K HN 0.194 nan 8.250 nan 0.000 0.454 67 D N 0.746 121.142 120.400 -0.008 0.000 2.183 67 D HA -0.032 4.607 4.640 -0.000 0.000 0.205 67 D C 2.018 178.317 176.300 -0.002 0.000 0.962 67 D CA 0.708 54.705 54.000 -0.006 0.000 0.849 67 D CB 0.341 41.135 40.800 -0.010 0.000 0.978 67 D HN 0.147 nan 8.370 nan 0.000 0.488 68 L N 0.647 121.868 121.223 -0.004 0.000 2.209 68 L HA 0.063 4.402 4.340 -0.000 0.000 0.207 68 L C 2.605 179.479 176.870 0.006 0.000 1.094 68 L CA 0.142 54.981 54.840 -0.001 0.000 0.790 68 L CB -0.302 41.753 42.059 -0.008 0.000 0.932 68 L HN -0.081 nan 8.230 nan 0.000 0.447 69 R N 1.151 121.654 120.500 0.006 0.000 2.140 69 R HA -0.228 4.112 4.340 -0.000 0.000 0.250 69 R C 2.110 178.416 176.300 0.009 0.000 1.150 69 R CA 2.056 58.160 56.100 0.008 0.000 0.966 69 R CB -0.607 29.695 30.300 0.004 0.000 0.869 69 R HN 0.397 nan 8.270 nan 0.000 0.445 70 G N -0.116 108.689 108.800 0.009 0.000 2.422 70 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 70 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 70 G C 1.338 176.249 174.900 0.018 0.000 1.146 70 G CA 0.920 46.027 45.100 0.012 0.000 0.769 70 G HN 0.467 nan 8.290 nan 0.000 0.547 71 C N 0.194 119.507 119.300 0.022 0.000 2.576 71 C HA 0.474 4.933 4.460 -0.000 0.000 0.267 71 C C 2.231 177.239 174.990 0.030 0.000 1.364 71 C CA -0.131 58.906 59.018 0.032 0.000 1.723 71 C CB -1.269 26.495 27.740 0.041 0.000 1.778 71 C HN 0.375 nan 8.230 nan 0.000 0.572 72 L N -1.084 120.152 121.223 0.023 0.000 2.670 72 L HA 0.268 4.608 4.340 -0.000 0.000 0.177 72 L C 0.602 177.482 176.870 0.017 0.000 1.181 72 L CA 0.050 54.903 54.840 0.021 0.000 0.856 72 L CB -0.578 41.494 42.059 0.021 0.000 1.205 72 L HN -0.012 nan 8.230 nan 0.000 0.506 73 L N 2.031 123.262 121.223 0.013 0.000 2.737 73 L HA -0.064 4.276 4.340 -0.000 0.000 0.279 73 L C 1.128 178.003 176.870 0.009 0.000 1.200 73 L CA 1.071 55.917 54.840 0.010 0.000 0.952 73 L CB -0.613 41.450 42.059 0.007 0.000 1.240 73 L HN 0.659 nan 8.230 nan 0.000 0.486 74 G N 1.961 110.765 108.800 0.008 0.000 2.195 74 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.224 74 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.224 74 G C 0.237 175.142 174.900 0.008 0.000 0.990 74 G CA -0.090 45.014 45.100 0.007 0.000 0.639 74 G HN 0.949 nan 8.290 nan 0.000 0.514 75 A N -0.052 122.775 122.820 0.011 0.000 2.269 75 A HA 0.621 4.941 4.320 -0.000 0.000 0.319 75 A C -0.015 177.572 177.584 0.005 0.000 1.110 75 A CA 0.142 52.186 52.037 0.012 0.000 0.847 75 A CB 0.716 19.728 19.000 0.021 0.000 1.161 75 A HN 0.280 nan 8.150 nan 0.000 0.497 76 D N 1.351 121.753 120.400 0.002 0.000 2.358 76 D HA 0.299 4.939 4.640 -0.000 0.000 0.258 76 D C 1.117 177.407 176.300 -0.016 0.000 1.223 76 D CA 0.636 54.631 54.000 -0.008 0.000 0.886 76 D CB 1.243 42.038 40.800 -0.009 0.000 1.120 76 D HN 0.490 nan 8.370 nan 0.000 0.482 77 A N 4.530 127.336 122.820 -0.023 0.000 2.248 77 A HA -0.093 4.227 4.320 -0.000 0.000 0.210 77 A C 1.677 179.216 177.584 -0.075 0.000 1.174 77 A CA 0.692 52.706 52.037 -0.038 0.000 0.750 77 A CB -0.085 18.896 19.000 -0.031 0.000 0.780 77 A HN 0.623 nan 8.150 nan 0.000 0.478 78 E N -0.158 120.001 120.200 -0.068 0.000 2.318 78 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 78 E C 0.339 176.876 176.600 -0.105 0.000 0.998 78 E CA 0.305 56.649 56.400 -0.094 0.000 0.859 78 E CB 0.042 29.704 29.700 -0.063 0.000 0.812 78 E HN 0.736 nan 8.360 nan 0.000 0.492 79 Q N 1.142 120.903 119.800 -0.064 0.000 3.006 79 Q HA 0.212 4.552 4.340 -0.000 0.000 0.260 79 Q C 1.222 177.200 176.000 -0.036 0.000 1.356 79 Q CA -0.263 55.516 55.803 -0.040 0.000 1.070 79 Q CB 0.249 28.986 28.738 -0.001 0.000 1.507 79 Q HN 0.236 nan 8.270 nan 0.000 0.568 80 I N 0.043 120.544 120.570 -0.115 0.000 2.179 80 I HA -0.302 3.867 4.170 -0.000 0.000 0.242 80 I C 2.234 178.401 176.117 0.082 0.000 1.088 80 I CA 1.122 62.365 61.300 -0.096 0.000 1.357 80 I CB -0.022 37.745 38.000 -0.388 0.000 1.051 80 I HN 0.451 nan 8.210 nan 0.000 0.409 81 E N 1.571 121.815 120.200 0.074 0.000 2.118 81 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 81 E C 1.966 178.686 176.600 0.201 0.000 0.992 81 E CA 1.626 58.115 56.400 0.148 0.000 0.804 81 E CB -0.106 29.642 29.700 0.080 0.000 0.741 81 E HN 0.270 nan 8.360 nan 0.000 0.458 82 K N 0.103 120.585 120.400 0.137 0.000 2.026 82 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 82 K C 1.812 178.521 176.600 0.183 0.000 1.048 82 K CA 1.754 58.128 56.287 0.145 0.000 0.929 82 K CB -0.274 32.279 32.500 0.088 0.000 0.713 82 K HN 0.160 nan 8.250 nan 0.000 0.439 83 I N -0.443 120.222 120.570 0.158 0.000 2.439 83 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 83 I C 2.191 178.421 176.117 0.189 0.000 1.139 83 I CA 0.916 62.302 61.300 0.144 0.000 1.438 83 I CB -1.585 36.471 38.000 0.093 0.000 1.085 83 I HN 0.348 nan 8.210 nan 0.000 0.427 84 W N 2.481 123.843 121.300 0.104 0.000 2.333 84 W HA -0.230 4.430 4.660 -0.000 0.000 0.316 84 W C 2.764 179.386 176.519 0.172 0.000 1.215 84 W CA 1.635 59.057 57.345 0.127 0.000 1.278 84 W CB -0.024 29.498 29.460 0.105 0.000 1.154 84 W HN 0.091 nan 8.180 nan 0.000 0.486 85 Q N 0.350 120.497 119.800 0.579 0.000 2.050 85 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 85 Q C 1.715 178.010 176.000 0.492 0.000 0.980 85 Q CA 1.555 57.701 55.803 0.571 0.000 0.840 85 Q CB -1.530 27.518 28.738 0.516 0.000 0.898 85 Q HN 0.367 nan 8.270 nan 0.000 0.424 89 W N 2.567 123.919 121.300 0.087 0.000 2.584 89 W HA 0.090 4.750 4.660 -0.000 0.000 0.264 89 W C 2.489 179.001 176.519 -0.012 0.000 1.264 89 W CA 1.409 58.749 57.345 -0.008 0.000 1.306 89 W CB -0.347 29.157 29.460 0.074 0.000 1.110 89 W HN -0.144 nan 8.180 nan 0.000 0.606 90 R N 0.679 121.275 120.500 0.161 0.000 2.093 90 R HA -0.031 4.309 4.340 -0.000 0.000 0.224 90 R C 1.310 177.636 176.300 0.043 0.000 1.101 90 R CA 1.109 57.269 56.100 0.100 0.000 0.979 90 R CB -0.384 29.952 30.300 0.060 0.000 0.877 90 R HN 0.213 nan 8.270 nan 0.000 0.441 91 L N 0.579 121.777 121.223 -0.042 0.000 2.741 91 L HA 0.115 4.455 4.340 -0.000 0.000 0.237 91 L C 1.655 178.419 176.870 -0.176 0.000 1.178 91 L CA -0.286 54.501 54.840 -0.087 0.000 0.973 91 L CB 0.032 42.018 42.059 -0.121 0.000 1.255 91 L HN 0.326 nan 8.230 nan 0.000 0.498 92 H N 0.182 119.100 119.070 -0.254 0.000 2.363 92 H HA -0.126 4.430 4.556 -0.000 0.000 0.301 92 H C 0.155 175.393 175.328 -0.150 0.000 1.074 92 H CA 0.662 56.487 56.048 -0.371 0.000 1.354 92 H CB 0.262 29.830 29.762 -0.323 0.000 1.397 92 H HN 0.257 nan 8.280 nan 0.000 0.516 93 Y N 0.622 120.937 120.300 0.026 0.000 2.496 93 Y HA 0.256 4.806 4.550 -0.000 0.000 0.334 93 Y C 1.032 176.887 175.900 -0.075 0.000 1.080 93 Y CA 0.943 59.051 58.100 0.012 0.000 1.355 93 Y CB 0.107 38.596 38.460 0.048 0.000 1.193 93 Y HN 0.413 nan 8.280 nan 0.000 0.523 94 A N 3.098 125.679 122.820 -0.398 0.000 3.601 94 A HA -0.272 4.048 4.320 -0.000 0.000 0.266 94 A C 1.289 178.765 177.584 -0.181 0.000 1.077 94 A CA 1.568 53.478 52.037 -0.213 0.000 1.228 94 A CB -2.274 16.746 19.000 0.032 0.000 1.099 94 A HN 1.164 nan 8.150 nan 0.000 0.916 95 G N -1.945 106.699 108.800 -0.260 0.000 2.754 95 G HA2 0.426 4.386 3.960 -0.000 0.000 0.210 95 G HA3 0.426 4.386 3.960 -0.000 0.000 0.210 95 G C 0.543 175.211 174.900 -0.386 0.000 2.092 95 G CA 0.607 45.542 45.100 -0.274 0.000 0.766 95 G HN 1.434 nan 8.290 nan 0.000 0.745 96 R N 0.468 120.569 120.500 -0.664 0.000 3.188 96 R HA -0.053 4.286 4.340 -0.000 0.000 0.247 96 R C 0.298 176.502 176.300 -0.160 0.000 0.918 96 R CA 0.771 56.434 56.100 -0.729 0.000 0.629 96 R CB -1.645 28.170 30.300 -0.808 0.000 1.087 96 R HN 2.022 nan 8.270 nan 0.000 0.462 97 G N -1.654 107.123 108.800 -0.038 0.000 2.343 97 G HA2 0.411 4.370 3.960 -0.000 0.000 0.465 97 G HA3 0.411 4.370 3.960 -0.000 0.000 0.465 97 G C 0.279 175.207 174.900 0.047 0.000 1.282 97 G CA -0.024 45.154 45.100 0.131 0.000 0.996 97 G HN 1.349 nan 8.290 nan 0.000 0.521 98 G N -1.306 107.544 108.800 0.084 0.000 2.698 98 G HA2 0.004 3.964 3.960 -0.000 0.000 0.233 98 G HA3 0.004 3.964 3.960 -0.000 0.000 0.233 98 G C 0.668 175.450 174.900 -0.196 0.000 1.352 98 G CA 1.081 46.156 45.100 -0.041 0.000 0.879 98 G HN 2.081 nan 8.290 nan 0.000 0.567 99 H N -0.084 118.902 119.070 -0.140 0.000 2.400 99 H HA -0.023 4.533 4.556 -0.000 0.000 0.295 99 H C 3.019 178.274 175.328 -0.122 0.000 1.118 99 H CA 3.415 59.378 56.048 -0.142 0.000 1.256 99 H CB -0.399 29.310 29.762 -0.087 0.000 1.365 99 H HN 0.958 nan 8.280 nan 0.000 0.502 100 A N 0.200 123.027 122.820 0.012 0.000 2.084 100 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 100 A C 2.442 179.999 177.584 -0.045 0.000 1.161 100 A CA 2.062 54.079 52.037 -0.034 0.000 0.653 100 A CB -0.962 17.992 19.000 -0.077 0.000 0.802 100 A HN 0.654 nan 8.150 nan 0.000 0.457 101 T N -4.162 110.368 114.554 -0.039 0.000 3.043 101 T HA 0.027 4.377 4.350 -0.000 0.000 0.263 101 T C 1.877 176.567 174.700 -0.017 0.000 1.094 101 T CA 1.394 63.505 62.100 0.018 0.000 1.127 101 T CB -0.183 68.752 68.868 0.111 0.000 0.905 101 T HN 0.257 nan 8.240 nan 0.000 0.490 102 S N 1.622 117.271 115.700 -0.085 0.000 2.377 102 S HA 0.261 4.731 4.470 -0.000 0.000 0.223 102 S C 2.627 177.210 174.600 -0.028 0.000 1.030 102 S CA 0.736 58.887 58.200 -0.081 0.000 0.970 102 S CB -0.732 62.380 63.200 -0.146 0.000 0.830 102 S HN 0.736 nan 8.310 nan 0.000 0.473 103 A N 1.680 124.486 122.820 -0.022 0.000 1.908 103 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 103 A C 2.036 179.614 177.584 -0.010 0.000 1.181 103 A CA 1.311 53.344 52.037 -0.006 0.000 0.627 103 A CB -0.780 18.213 19.000 -0.012 0.000 0.818 103 A HN 0.490 nan 8.150 nan 0.000 0.445 104 I N -0.316 120.229 120.570 -0.042 0.000 2.394 104 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 104 I C 2.593 178.711 176.117 0.001 0.000 1.136 104 I CA 1.233 62.479 61.300 -0.090 0.000 1.425 104 I CB -0.223 37.638 38.000 -0.232 0.000 1.079 104 I HN 0.238 nan 8.210 nan 0.000 0.425 105 S N 0.867 116.598 115.700 0.052 0.000 2.356 105 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 105 S C 2.307 176.956 174.600 0.081 0.000 1.032 105 S CA 1.350 59.611 58.200 0.101 0.000 1.005 105 S CB -0.356 62.881 63.200 0.062 0.000 0.867 105 S HN 0.539 nan 8.310 nan 0.000 0.449 106 A N 1.138 123.994 122.820 0.060 0.000 1.908 106 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 106 A C 2.327 179.980 177.584 0.115 0.000 1.181 106 A CA 1.599 53.686 52.037 0.083 0.000 0.627 106 A CB -0.921 18.141 19.000 0.103 0.000 0.818 106 A HN 0.348 nan 8.150 nan 0.000 0.445 107 V N 0.260 120.231 119.914 0.096 0.000 2.515 107 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 107 V C 2.231 178.413 176.094 0.147 0.000 1.058 107 V CA 2.414 64.773 62.300 0.100 0.000 1.064 107 V CB -0.729 31.125 31.823 0.052 0.000 0.675 107 V HN 0.746 nan 8.190 nan 0.000 0.461 108 D N -0.305 120.213 120.400 0.196 0.000 2.149 108 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 108 D C 2.021 178.592 176.300 0.451 0.000 0.972 108 D CA 0.832 55.039 54.000 0.345 0.000 0.835 108 D CB 0.018 41.113 40.800 0.491 0.000 0.966 108 D HN 0.224 nan 8.370 nan 0.000 0.476 109 I N 0.954 121.716 120.570 0.319 0.000 2.286 109 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 109 I C 2.413 178.766 176.117 0.393 0.000 1.115 109 I CA 1.040 62.535 61.300 0.325 0.000 1.392 109 I CB -1.350 36.676 38.000 0.042 0.000 1.065 109 I HN 0.077 nan 8.210 nan 0.000 0.418 110 A N 1.032 124.018 122.820 0.277 0.000 1.877 110 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 110 A C 2.374 180.071 177.584 0.188 0.000 1.186 110 A CA 1.185 53.363 52.037 0.234 0.000 0.620 110 A CB -0.868 18.239 19.000 0.178 0.000 0.822 110 A HN 0.380 nan 8.150 nan 0.000 0.443 111 L N -2.644 118.676 121.223 0.161 0.000 2.079 111 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 111 L C 2.578 179.450 176.870 0.003 0.000 1.081 111 L CA 1.345 56.210 54.840 0.041 0.000 0.752 111 L CB -0.468 41.576 42.059 -0.024 0.000 0.896 111 L HN 0.616 nan 8.230 nan 0.000 0.433 112 W N 0.249 121.652 121.300 0.171 0.000 2.418 112 W HA -0.167 4.493 4.660 -0.000 0.000 0.292 112 W C 2.409 178.928 176.519 -0.001 0.000 1.213 112 W CA 1.045 58.476 57.345 0.144 0.000 1.283 112 W CB -0.221 29.431 29.460 0.321 0.000 1.119 112 W HN 0.177 nan 8.180 nan 0.000 0.542 113 D N 0.346 120.874 120.400 0.213 0.000 2.104 113 D HA -0.218 4.422 4.640 -0.000 0.000 0.194 113 D C 2.051 178.304 176.300 -0.078 0.000 0.994 113 D CA 1.416 55.355 54.000 -0.101 0.000 0.830 113 D CB -0.435 40.235 40.800 -0.217 0.000 0.959 113 D HN 0.059 nan 8.370 nan 0.000 0.452 114 L N 0.690 121.906 121.223 -0.012 0.000 2.042 114 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 114 L C 2.233 179.075 176.870 -0.046 0.000 1.076 114 L CA 1.831 56.654 54.840 -0.027 0.000 0.749 114 L CB -0.449 41.603 42.059 -0.012 0.000 0.893 114 L HN -0.037 nan 8.230 nan 0.000 0.432 115 K N -0.959 119.410 120.400 -0.052 0.000 2.148 115 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 115 K C 1.901 178.475 176.600 -0.044 0.000 1.050 115 K CA 1.278 57.522 56.287 -0.072 0.000 0.942 115 K CB -0.413 31.998 32.500 -0.148 0.000 0.724 115 K HN 0.490 nan 8.250 nan 0.000 0.446 116 G N 1.185 109.957 108.800 -0.047 0.000 2.408 116 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.215 116 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.215 116 G C 1.404 176.248 174.900 -0.093 0.000 1.156 116 G CA 0.307 45.349 45.100 -0.096 0.000 0.793 116 G HN 0.136 nan 8.290 nan 0.000 0.535 117 I N 1.187 121.704 120.570 -0.087 0.000 2.099 117 I HA -0.152 4.017 4.170 -0.000 0.000 0.239 117 I C 2.799 178.886 176.117 -0.049 0.000 1.066 117 I CA 1.251 62.511 61.300 -0.067 0.000 1.324 117 I CB -1.113 36.854 38.000 -0.054 0.000 1.037 117 I HN 0.185 nan 8.210 nan 0.000 0.401 118 R N 0.761 121.234 120.500 -0.046 0.000 2.127 118 R HA -0.081 4.258 4.340 -0.000 0.000 0.238 118 R C 1.968 178.245 176.300 -0.039 0.000 1.134 118 R CA 1.442 57.520 56.100 -0.038 0.000 0.975 118 R CB -0.318 29.959 30.300 -0.038 0.000 0.865 118 R HN 0.391 nan 8.270 nan 0.000 0.447 119 A N 0.936 123.728 122.820 -0.046 0.000 2.275 119 A HA 0.070 4.390 4.320 -0.000 0.000 0.212 119 A C -0.188 177.364 177.584 -0.052 0.000 1.201 119 A CA -0.368 51.642 52.037 -0.046 0.000 0.843 119 A CB -0.080 18.892 19.000 -0.047 0.000 0.873 119 A HN 0.258 nan 8.150 nan 0.000 0.492 120 R N -0.282 120.187 120.500 -0.052 0.000 2.865 120 R HA -0.133 4.207 4.340 -0.000 0.000 0.269 120 R C -0.275 175.987 176.300 -0.064 0.000 0.915 120 R CA 0.938 57.008 56.100 -0.050 0.000 0.715 120 R CB -2.653 27.626 30.300 -0.036 0.000 1.735 120 R HN 0.437 nan 8.270 nan 0.000 0.506 121 T N 0.435 114.937 114.554 -0.086 0.000 2.831 121 T HA 0.394 4.744 4.350 -0.000 0.000 0.333 121 T C -2.895 171.719 174.700 -0.143 0.000 1.684 121 T CA -1.320 60.712 62.100 -0.114 0.000 1.049 121 T CB 1.965 70.746 68.868 -0.146 0.000 1.518 121 T HN 0.156 nan 8.240 nan 0.000 0.491 122 P HA 0.272 nan 4.420 nan 0.000 0.276 122 P C 1.305 178.441 177.300 -0.273 0.000 1.230 122 P CA -0.372 62.688 63.100 -0.066 0.000 0.776 122 P CB 0.658 32.490 31.700 0.220 0.000 0.888 123 L N 2.244 123.200 121.223 -0.445 0.000 2.189 123 L HA -0.156 4.184 4.340 -0.000 0.000 0.214 123 L C 2.456 178.832 176.870 -0.824 0.000 1.097 123 L CA 1.639 55.986 54.840 -0.822 0.000 0.764 123 L CB -0.815 40.526 42.059 -1.197 0.000 0.900 123 L HN 0.608 nan 8.230 nan 0.000 0.436 124 W N 0.716 121.947 121.300 -0.115 0.000 2.425 124 W HA -0.122 4.537 4.660 -0.000 0.000 0.277 124 W C 1.745 178.214 176.519 -0.083 0.000 1.231 124 W CA 0.522 57.812 57.345 -0.091 0.000 1.248 124 W CB -0.687 28.762 29.460 -0.018 0.000 1.117 124 W HN 0.094 nan 8.180 nan 0.000 0.568 125 K N 0.444 120.246 120.400 -0.997 0.000 2.186 125 K HA -0.082 4.238 4.320 -0.000 0.000 0.202 125 K C 2.162 178.506 176.600 -0.426 0.000 1.052 125 K CA 0.818 56.546 56.287 -0.931 0.000 0.965 125 K CB -0.341 31.547 32.500 -1.020 0.000 0.746 125 K HN -0.013 nan 8.250 nan 0.000 0.457 126 L N 0.751 121.735 121.223 -0.399 0.000 1.989 126 L HA -0.163 4.176 4.340 -0.000 0.000 0.211 126 L C 1.822 178.695 176.870 0.005 0.000 1.071 126 L CA 1.803 56.522 54.840 -0.202 0.000 0.749 126 L CB -0.465 41.444 42.059 -0.249 0.000 0.890 126 L HN 0.027 nan 8.230 nan 0.000 0.431 127 F N 0.734 120.615 119.950 -0.115 0.000 2.269 127 F HA 0.216 4.743 4.527 -0.000 0.000 0.301 127 F C 1.634 177.409 175.800 -0.042 0.000 1.082 127 F CA 0.596 58.534 58.000 -0.102 0.000 1.360 127 F CB -1.261 37.654 39.000 -0.141 0.000 1.041 127 F HN 0.227 nan 8.300 nan 0.000 0.512 128 G N -0.209 108.670 108.800 0.132 0.000 2.403 128 G HA2 0.224 4.184 3.960 -0.000 0.000 0.393 128 G HA3 0.224 4.184 3.960 -0.000 0.000 0.393 128 G C 0.228 175.208 174.900 0.134 0.000 1.106 128 G CA -0.675 44.478 45.100 0.087 0.000 1.305 128 G HN 0.558 nan 8.290 nan 0.000 0.628 129 G N 0.241 109.055 108.800 0.024 0.000 2.287 129 G HA2 0.384 4.343 3.960 -0.000 0.000 0.235 129 G HA3 0.384 4.343 3.960 -0.000 0.000 0.235 129 G C 0.464 175.583 174.900 0.364 0.000 1.258 129 G CA 0.920 46.132 45.100 0.188 0.000 0.884 129 G HN 1.321 nan 8.290 nan 0.000 0.518 130 Y N 0.744 121.266 120.300 0.370 0.000 2.678 130 Y HA 0.294 4.844 4.550 -0.000 0.000 0.274 130 Y C 0.099 176.120 175.900 0.202 0.000 1.114 130 Y CA 0.496 58.729 58.100 0.221 0.000 1.274 130 Y CB 1.177 39.731 38.460 0.157 0.000 1.438 130 Y HN 0.500 nan 8.280 nan 0.000 0.493 131 D N -0.273 120.109 120.400 -0.030 0.000 2.625 131 D HA 0.143 4.783 4.640 -0.000 0.000 0.203 131 D C -2.653 173.402 176.300 -0.409 0.000 1.230 131 D CA -1.028 52.801 54.000 -0.286 0.000 0.784 131 D CB 1.930 42.446 40.800 -0.474 0.000 1.936 131 D HN 0.084 nan 8.370 nan 0.000 0.522 132 P HA 0.030 nan 4.420 nan 0.000 0.236 132 P C 0.425 177.422 177.300 -0.504 0.000 1.177 132 P CA 0.141 62.646 63.100 -0.992 0.000 0.773 132 P CB 0.468 31.349 31.700 -1.364 0.000 0.878 133 V N 2.205 121.924 119.914 -0.324 0.000 2.313 133 V HA 0.091 4.210 4.120 -0.000 0.000 0.252 133 V C 0.507 176.528 176.094 -0.121 0.000 1.112 133 V CA -0.308 61.874 62.300 -0.195 0.000 0.984 133 V CB 0.680 32.417 31.823 -0.143 0.000 1.157 133 V HN -0.186 nan 8.190 nan 0.000 0.493 134 V N 8.522 128.373 119.914 -0.104 0.000 2.407 134 V HA 0.354 4.474 4.120 -0.000 0.000 0.278 134 V C -1.757 174.350 176.094 0.023 0.000 1.037 134 V CA -1.788 60.495 62.300 -0.029 0.000 0.900 134 V CB 1.846 33.654 31.823 -0.025 0.000 0.983 134 V HN 0.637 nan 8.190 nan 0.000 0.459 135 P HA 0.283 nan 4.420 nan 0.000 0.271 135 P C -0.706 176.739 177.300 0.242 0.000 1.218 135 P CA 0.157 63.341 63.100 0.140 0.000 0.780 135 P CB 1.582 33.338 31.700 0.093 0.000 0.901 136 V N 0.193 120.284 119.914 0.295 0.000 3.167 136 V HA 0.827 4.947 4.120 -0.000 0.000 0.310 136 V C -1.173 175.113 176.094 0.321 0.000 1.207 136 V CA -1.090 61.390 62.300 0.300 0.000 1.059 136 V CB 1.791 33.759 31.823 0.241 0.000 1.079 136 V HN 0.704 nan 8.190 nan 0.000 0.446 137 Y N -0.679 119.662 120.300 0.070 0.000 2.597 137 Y HA 0.960 5.510 4.550 -0.000 0.000 0.340 137 Y C -0.580 174.978 175.900 -0.570 0.000 1.097 137 Y CA -1.019 56.937 58.100 -0.240 0.000 1.037 137 Y CB 1.288 39.519 38.460 -0.382 0.000 1.305 137 Y HN 1.174 nan 8.280 nan 0.000 0.463 138 A N 1.229 123.527 122.820 -0.870 0.000 2.304 138 A HA 0.771 5.090 4.320 -0.000 0.000 0.323 138 A C -0.142 176.962 177.584 -0.801 0.000 1.195 138 A CA -0.370 50.800 52.037 -1.443 0.000 0.826 138 A CB 0.332 17.815 19.000 -2.529 0.000 1.184 138 A HN 1.497 nan 8.150 nan 0.000 0.496 139 G N 1.407 109.833 108.800 -0.623 0.000 2.468 139 G HA2 0.539 4.499 3.960 -0.000 0.000 0.315 139 G HA3 0.539 4.499 3.960 -0.000 0.000 0.315 139 G C 0.106 174.870 174.900 -0.227 0.000 1.203 139 G CA 0.135 45.094 45.100 -0.235 0.000 0.962 139 G HN 1.064 nan 8.290 nan 0.000 0.476 140 G N 0.708 109.452 108.800 -0.093 0.000 2.437 140 G HA2 0.501 4.460 3.960 -0.000 0.000 0.319 140 G HA3 0.501 4.460 3.960 -0.000 0.000 0.319 140 G C 0.343 175.243 174.900 0.001 0.000 1.158 140 G CA -0.816 44.295 45.100 0.018 0.000 0.899 140 G HN 0.620 nan 8.290 nan 0.000 0.502 141 I N 0.728 121.292 120.570 -0.011 0.000 3.801 141 I HA 0.093 4.263 4.170 -0.000 0.000 0.338 141 I C 0.350 176.467 176.117 -0.000 0.000 1.513 141 I CA -0.226 61.074 61.300 -0.000 0.000 1.197 141 I CB 0.178 38.176 38.000 -0.002 0.000 1.300 141 I HN 0.516 nan 8.210 nan 0.000 0.433 142 D N 0.123 120.526 120.400 0.005 0.000 2.355 142 D HA -0.117 4.523 4.640 -0.000 0.000 0.253 142 D C 1.732 178.027 176.300 -0.007 0.000 1.187 142 D CA -0.015 53.984 54.000 -0.002 0.000 0.900 142 D CB 0.241 41.046 40.800 0.009 0.000 0.915 142 D HN 0.231 nan 8.370 nan 0.000 0.516 143 L N 0.958 122.177 121.223 -0.007 0.000 1.943 143 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 143 L C 1.647 178.511 176.870 -0.010 0.000 1.074 143 L CA 1.879 56.712 54.840 -0.011 0.000 0.759 143 L CB -0.646 41.403 42.059 -0.016 0.000 0.888 143 L HN 0.054 nan 8.230 nan 0.000 0.433 144 E N -0.020 120.175 120.200 -0.008 0.000 2.505 144 E HA -0.065 4.284 4.350 -0.000 0.000 0.197 144 E C 0.098 176.690 176.600 -0.014 0.000 1.111 144 E CA -0.223 56.173 56.400 -0.007 0.000 0.887 144 E CB -0.345 29.354 29.700 -0.003 0.000 0.913 144 E HN 0.213 nan 8.360 nan 0.000 0.517 145 L N 1.544 122.755 121.223 -0.019 0.000 2.326 145 L HA 0.257 4.597 4.340 -0.000 0.000 0.278 145 L C -2.464 174.386 176.870 -0.033 0.000 1.092 145 L CA -1.957 52.867 54.840 -0.028 0.000 0.810 145 L CB 0.637 42.676 42.059 -0.033 0.000 1.153 145 L HN -0.256 nan 8.230 nan 0.000 0.439 146 P HA 0.050 nan 4.420 nan 0.000 0.269 146 P C 0.863 178.129 177.300 -0.056 0.000 1.209 146 P CA -0.331 62.743 63.100 -0.043 0.000 0.776 146 P CB 0.714 32.388 31.700 -0.043 0.000 0.876 147 V N 2.701 122.580 119.914 -0.059 0.000 2.278 147 V HA -0.347 3.772 4.120 -0.000 0.000 0.251 147 V C 2.275 178.306 176.094 -0.104 0.000 1.062 147 V CA 2.747 65.001 62.300 -0.077 0.000 1.038 147 V CB -1.602 30.175 31.823 -0.075 0.000 0.646 147 V HN 0.705 nan 8.190 nan 0.000 0.447 148 A N 0.271 123.032 122.820 -0.100 0.000 1.865 148 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 148 A C 1.941 179.453 177.584 -0.120 0.000 1.191 148 A CA 2.359 54.325 52.037 -0.119 0.000 0.623 148 A CB -0.883 18.061 19.000 -0.092 0.000 0.826 148 A HN 0.573 nan 8.150 nan 0.000 0.444 149 D N -0.429 119.914 120.400 -0.095 0.000 2.106 149 D HA -0.174 4.466 4.640 -0.000 0.000 0.191 149 D C 1.778 178.013 176.300 -0.108 0.000 0.997 149 D CA 1.403 55.346 54.000 -0.096 0.000 0.834 149 D CB -0.486 40.267 40.800 -0.079 0.000 0.956 149 D HN 0.311 nan 8.370 nan 0.000 0.448 150 L N 0.997 122.164 121.223 -0.092 0.000 2.051 150 L HA -0.234 4.106 4.340 -0.000 0.000 0.214 150 L C 1.709 178.529 176.870 -0.083 0.000 1.076 150 L CA 1.884 56.678 54.840 -0.077 0.000 0.758 150 L CB -0.313 41.712 42.059 -0.057 0.000 0.890 150 L HN -0.066 nan 8.230 nan 0.000 0.433 151 K N -1.277 119.046 120.400 -0.128 0.000 2.097 151 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 151 K C 1.915 178.472 176.600 -0.072 0.000 1.050 151 K CA 1.731 57.910 56.287 -0.180 0.000 0.938 151 K CB -0.548 31.666 32.500 -0.476 0.000 0.718 151 K HN 0.457 nan 8.250 nan 0.000 0.442 152 T N 1.721 116.208 114.554 -0.112 0.000 2.668 152 T HA -0.192 4.158 4.350 -0.000 0.000 0.262 152 T C 1.955 176.556 174.700 -0.165 0.000 1.045 152 T CA 1.255 63.291 62.100 -0.106 0.000 1.152 152 T CB -0.233 68.567 68.868 -0.113 0.000 0.864 152 T HN 0.328 nan 8.240 nan 0.000 0.419 153 Q N 0.903 120.562 119.800 -0.234 0.000 2.173 153 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 153 Q C 2.387 177.994 176.000 -0.656 0.000 0.989 153 Q CA 1.805 57.330 55.803 -0.465 0.000 0.872 153 Q CB -0.339 28.148 28.738 -0.418 0.000 0.909 153 Q HN 0.556 nan 8.270 nan 0.000 0.420 154 A N 0.818 123.476 122.820 -0.270 0.000 1.930 154 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 154 A C 1.631 179.186 177.584 -0.048 0.000 1.175 154 A CA 1.615 53.621 52.037 -0.050 0.000 0.627 154 A CB -0.425 18.617 19.000 0.070 0.000 0.815 154 A HN 0.469 nan 8.150 nan 0.000 0.443 155 D N -0.281 120.081 120.400 -0.063 0.000 2.144 155 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 155 D C 2.162 178.434 176.300 -0.047 0.000 0.984 155 D CA 0.964 54.936 54.000 -0.046 0.000 0.834 155 D CB -0.322 40.465 40.800 -0.022 0.000 0.955 155 D HN 0.462 nan 8.370 nan 0.000 0.465 156 R N -0.236 120.187 120.500 -0.129 0.000 2.092 156 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 156 R C 2.252 178.586 176.300 0.055 0.000 1.119 156 R CA 0.586 56.627 56.100 -0.099 0.000 0.970 156 R CB -0.326 29.848 30.300 -0.209 0.000 0.864 156 R HN 0.177 nan 8.270 nan 0.000 0.440 157 F N 1.383 121.378 119.950 0.074 0.000 2.102 157 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 157 F C 2.341 178.279 175.800 0.230 0.000 1.105 157 F CA 0.784 58.900 58.000 0.192 0.000 1.239 157 F CB -0.949 38.090 39.000 0.064 0.000 0.991 157 F HN -0.082 nan 8.300 nan 0.000 0.474 158 L N -0.392 121.017 121.223 0.310 0.000 2.043 158 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 158 L C 2.607 179.557 176.870 0.132 0.000 1.075 158 L CA 1.500 56.452 54.840 0.186 0.000 0.752 158 L CB -1.037 41.044 42.059 0.035 0.000 0.891 158 L HN 0.164 nan 8.230 nan 0.000 0.432 159 A N -0.192 122.686 122.820 0.096 0.000 2.014 159 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 159 A C 2.245 179.858 177.584 0.047 0.000 1.163 159 A CA 1.271 53.338 52.037 0.051 0.000 0.652 159 A CB -0.830 18.184 19.000 0.024 0.000 0.808 159 A HN 0.452 nan 8.150 nan 0.000 0.449 160 G N -1.895 106.964 108.800 0.099 0.000 2.848 160 G HA2 0.323 4.283 3.960 -0.000 0.000 0.208 160 G HA3 0.323 4.283 3.960 -0.000 0.000 0.208 160 G C 1.153 175.975 174.900 -0.129 0.000 1.152 160 G CA 0.709 45.825 45.100 0.026 0.000 0.789 160 G HN 1.595 nan 8.290 nan 0.000 0.531 161 G N -1.007 107.761 108.800 -0.054 0.000 2.238 161 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 161 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 161 G C 0.291 175.148 174.900 -0.071 0.000 0.996 161 G CA -0.259 44.777 45.100 -0.106 0.000 0.632 161 G HN 0.234 nan 8.290 nan 0.000 0.503 162 F N 1.309 121.293 119.950 0.057 0.000 2.602 162 F HA 0.482 5.009 4.527 -0.000 0.000 0.367 162 F C 1.817 177.675 175.800 0.096 0.000 1.126 162 F CA 0.565 58.587 58.000 0.035 0.000 1.321 162 F CB 0.548 39.549 39.000 0.001 0.000 1.094 162 F HN 0.003 nan 8.300 nan 0.000 0.594 163 R N 1.595 122.226 120.500 0.218 0.000 2.637 163 R HA 0.618 4.958 4.340 -0.000 0.000 0.446 163 R C -1.089 174.890 176.300 -0.535 0.000 1.024 163 R CA -0.316 55.823 56.100 0.065 0.000 1.080 163 R CB 0.759 31.071 30.300 0.021 0.000 1.421 163 R HN 0.585 nan 8.270 nan 0.000 0.593 164 A N 0.915 123.508 122.820 -0.377 0.000 2.565 164 A HA 0.564 4.883 4.320 -0.000 0.000 0.298 164 A C -1.561 175.855 177.584 -0.280 0.000 1.062 164 A CA -0.629 50.989 52.037 -0.697 0.000 0.723 164 A CB 1.369 19.749 19.000 -1.033 0.000 1.282 164 A HN 0.055 nan 8.150 nan 0.000 0.400 165 I N 1.144 121.593 120.570 -0.201 0.000 2.769 165 I HA 0.576 4.746 4.170 -0.000 0.000 0.298 165 I C -0.002 175.980 176.117 -0.224 0.000 1.128 165 I CA -0.504 60.696 61.300 -0.166 0.000 1.031 165 I CB 2.050 40.074 38.000 0.041 0.000 1.235 165 I HN 0.915 nan 8.210 nan 0.000 0.423 169 V N -3.853 116.013 119.914 -0.079 0.000 3.232 169 V HA 0.936 5.056 4.120 -0.000 0.000 0.303 169 V C 0.292 176.267 176.094 -0.198 0.000 1.311 169 V CA -0.098 62.161 62.300 -0.067 0.000 1.061 169 V CB 1.761 33.590 31.823 0.009 0.000 1.085 169 V HN 1.156 nan 8.190 nan 0.000 0.447 170 G N 0.649 109.390 108.800 -0.099 0.000 2.157 170 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.114 170 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.114 170 G C 0.025 174.941 174.900 0.026 0.000 1.041 170 G CA -0.301 44.684 45.100 -0.191 0.000 0.714 170 G HN 0.822 nan 8.290 nan 0.000 0.492 171 R N -0.197 120.366 120.500 0.105 0.000 2.784 171 R HA 0.251 4.590 4.340 -0.000 0.000 0.266 171 R C -1.492 174.883 176.300 0.125 0.000 1.044 171 R CA -1.167 54.985 56.100 0.088 0.000 1.151 171 R CB 0.018 30.366 30.300 0.080 0.000 1.037 171 R HN 0.028 nan 8.270 nan 0.000 0.478 172 P HA -0.044 nan 4.420 nan 0.000 0.226 172 P C -0.131 177.224 177.300 0.093 0.000 1.153 172 P CA 1.179 64.334 63.100 0.092 0.000 0.777 172 P CB 0.303 32.039 31.700 0.060 0.000 0.794 173 D N -0.175 120.276 120.400 0.085 0.000 2.441 173 D HA 0.057 4.696 4.640 -0.000 0.000 0.231 173 D C 0.933 177.284 176.300 0.085 0.000 1.073 173 D CA -0.513 53.528 54.000 0.068 0.000 0.850 173 D CB 1.214 42.042 40.800 0.047 0.000 1.062 173 D HN -0.214 nan 8.370 nan 0.000 0.524 174 L N 5.665 126.935 121.223 0.079 0.000 2.043 174 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 174 L C 2.146 179.058 176.870 0.071 0.000 1.075 174 L CA 1.975 56.864 54.840 0.081 0.000 0.752 174 L CB -0.548 41.513 42.059 0.003 0.000 0.891 174 L HN 0.318 nan 8.230 nan 0.000 0.432 175 K N 0.329 120.758 120.400 0.049 0.000 2.107 175 K HA -0.260 4.059 4.320 -0.000 0.000 0.211 175 K C 1.944 178.569 176.600 0.042 0.000 1.049 175 K CA 2.248 58.562 56.287 0.044 0.000 0.927 175 K CB -0.390 32.130 32.500 0.033 0.000 0.714 175 K HN 0.613 nan 8.250 nan 0.000 0.452 176 E N -0.111 120.114 120.200 0.041 0.000 2.058 176 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 176 E C 1.794 178.409 176.600 0.025 0.000 0.997 176 E CA 1.434 57.851 56.400 0.028 0.000 0.801 176 E CB -0.159 29.559 29.700 0.031 0.000 0.746 176 E HN 0.384 nan 8.360 nan 0.000 0.450 177 D N 0.211 120.647 120.400 0.059 0.000 2.117 177 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 177 D C 2.093 178.404 176.300 0.017 0.000 0.987 177 D CA 0.651 54.691 54.000 0.066 0.000 0.829 177 D CB -0.223 40.677 40.800 0.168 0.000 0.961 177 D HN -0.006 nan 8.370 nan 0.000 0.460 178 V N 1.878 121.817 119.914 0.043 0.000 2.219 178 V HA -0.275 3.844 4.120 -0.000 0.000 0.248 178 V C 2.044 178.057 176.094 -0.135 0.000 1.053 178 V CA 2.016 64.334 62.300 0.030 0.000 1.009 178 V CB -0.460 31.441 31.823 0.130 0.000 0.636 178 V HN 0.129 nan 8.190 nan 0.000 0.445 179 D N -0.311 120.053 120.400 -0.061 0.000 2.126 179 D HA -0.219 4.421 4.640 -0.000 0.000 0.190 179 D C 2.334 178.547 176.300 -0.144 0.000 1.001 179 D CA 1.687 55.636 54.000 -0.086 0.000 0.841 179 D CB -0.377 40.402 40.800 -0.036 0.000 0.949 179 D HN 0.403 nan 8.370 nan 0.000 0.446 180 R N 0.229 120.664 120.500 -0.108 0.000 2.139 180 R HA -0.105 4.235 4.340 -0.000 0.000 0.243 180 R C 2.392 178.594 176.300 -0.163 0.000 1.145 180 R CA 0.753 56.789 56.100 -0.106 0.000 0.976 180 R CB -0.212 30.052 30.300 -0.059 0.000 0.866 180 R HN 0.130 nan 8.270 nan 0.000 0.449 181 V N -0.485 119.270 119.914 -0.265 0.000 2.535 181 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 181 V C 2.270 177.991 176.094 -0.621 0.000 1.045 181 V CA 1.651 63.726 62.300 -0.374 0.000 1.058 181 V CB -0.007 31.588 31.823 -0.381 0.000 0.689 181 V HN 0.329 nan 8.190 nan 0.000 0.461 182 S N 0.464 115.643 115.700 -0.869 0.000 2.370 182 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 182 S C 2.115 176.581 174.600 -0.224 0.000 1.033 182 S CA 1.861 59.644 58.200 -0.694 0.000 1.011 182 S CB -0.256 62.741 63.200 -0.339 0.000 0.852 182 S HN 0.597 nan 8.310 nan 0.000 0.457 183 A N 1.063 123.778 122.820 -0.174 0.000 1.855 183 A HA 0.092 4.412 4.320 -0.000 0.000 0.215 183 A C 2.117 179.680 177.584 -0.035 0.000 1.191 183 A CA 1.453 53.439 52.037 -0.084 0.000 0.613 183 A CB -0.963 17.980 19.000 -0.095 0.000 0.829 183 A HN 0.528 nan 8.150 nan 0.000 0.442 184 L N -0.330 120.861 121.223 -0.052 0.000 2.191 184 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 184 L C 2.404 179.291 176.870 0.028 0.000 1.103 184 L CA 1.948 56.800 54.840 0.020 0.000 0.769 184 L CB -0.589 41.468 42.059 -0.004 0.000 0.908 184 L HN 0.489 nan 8.230 nan 0.000 0.438 185 R N -0.096 120.402 120.500 -0.004 0.000 2.057 185 R HA -0.140 4.200 4.340 -0.000 0.000 0.229 185 R C 2.190 178.528 176.300 0.065 0.000 1.136 185 R CA 1.907 58.040 56.100 0.055 0.000 0.952 185 R CB -0.739 29.630 30.300 0.114 0.000 0.848 185 R HN 0.448 nan 8.270 nan 0.000 0.430 186 E N -0.774 119.466 120.200 0.066 0.000 2.150 186 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 186 E C 1.422 178.058 176.600 0.059 0.000 0.985 186 E CA 1.087 57.527 56.400 0.066 0.000 0.814 186 E CB -0.176 29.564 29.700 0.066 0.000 0.752 186 E HN 0.531 nan 8.360 nan 0.000 0.466 187 H N 0.101 119.141 119.070 -0.051 0.000 2.457 187 H HA 0.024 4.579 4.556 -0.000 0.000 0.294 187 H C 1.748 177.000 175.328 -0.127 0.000 1.064 187 H CA 1.213 57.212 56.048 -0.080 0.000 1.330 187 H CB 0.053 29.762 29.762 -0.088 0.000 1.395 187 H HN 0.134 nan 8.280 nan 0.000 0.541 188 L N -1.183 119.904 121.223 -0.226 0.000 2.556 188 L HA 0.293 4.633 4.340 -0.000 0.000 0.226 188 L C 0.527 177.251 176.870 -0.244 0.000 1.089 188 L CA 0.202 54.786 54.840 -0.426 0.000 0.864 188 L CB 0.376 42.147 42.059 -0.481 0.000 1.067 188 L HN 0.472 nan 8.230 nan 0.000 0.477 189 G N 0.668 109.424 108.800 -0.073 0.000 3.190 189 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 189 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 189 G C -0.216 174.739 174.900 0.093 0.000 1.033 189 G CA -0.323 44.783 45.100 0.011 0.000 0.797 189 G HN 0.156 nan 8.290 nan 0.000 0.567 190 D N 1.102 121.554 120.400 0.087 0.000 2.633 190 D HA -0.205 4.435 4.640 -0.000 0.000 0.206 190 D C 2.647 179.020 176.300 0.121 0.000 1.055 190 D CA 2.439 56.500 54.000 0.101 0.000 0.903 190 D CB -0.286 40.559 40.800 0.074 0.000 1.115 190 D HN 0.580 nan 8.370 nan 0.000 0.479 191 S N -0.655 115.109 115.700 0.107 0.000 2.571 191 S HA -0.089 4.380 4.470 -0.000 0.000 0.245 191 S C 0.396 175.062 174.600 0.109 0.000 0.976 191 S CA -0.134 58.124 58.200 0.097 0.000 0.954 191 S CB -0.602 62.644 63.200 0.077 0.000 0.756 191 S HN 0.205 nan 8.310 nan 0.000 0.535 192 F N 3.046 122.993 119.950 -0.004 0.000 2.438 192 F HA 0.318 4.845 4.527 -0.000 0.000 0.356 192 F C -2.550 173.208 175.800 -0.070 0.000 1.099 192 F CA -2.855 55.121 58.000 -0.040 0.000 1.185 192 F CB 0.534 39.504 39.000 -0.050 0.000 1.115 192 F HN -0.100 nan 8.300 nan 0.000 0.526 193 P HA 0.081 nan 4.420 nan 0.000 0.264 193 P C -0.985 176.068 177.300 -0.411 0.000 1.236 193 P CA 0.208 62.987 63.100 -0.535 0.000 0.811 193 P CB 0.576 31.731 31.700 -0.909 0.000 0.840 197 D N 1.277 121.703 120.400 0.043 0.000 2.696 197 D HA 0.787 5.427 4.640 -0.000 0.000 0.251 197 D C 0.480 176.705 176.300 -0.125 0.000 1.188 197 D CA 0.199 54.219 54.000 0.034 0.000 0.876 197 D CB 2.348 43.204 40.800 0.093 0.000 1.334 197 D HN 1.093 nan 8.370 nan 0.000 0.540 198 A N 3.850 126.513 122.820 -0.261 0.000 2.132 198 A HA 0.134 4.454 4.320 -0.000 0.000 0.213 198 A C 0.957 178.322 177.584 -0.365 0.000 1.154 198 A CA 0.256 51.949 52.037 -0.574 0.000 0.753 198 A CB -0.277 18.066 19.000 -1.094 0.000 0.826 198 A HN 0.756 nan 8.150 nan 0.000 0.469 202 W N 3.061 124.365 121.300 0.008 0.000 2.375 202 W HA 0.447 5.107 4.660 -0.000 0.000 0.336 202 W C 0.806 177.325 176.519 0.000 0.000 1.160 202 W CA -0.276 57.072 57.345 0.004 0.000 1.266 202 W CB 0.438 29.899 29.460 0.002 0.000 1.195 202 W HN 0.151 nan 8.180 nan 0.000 0.599 203 T N -2.122 112.580 114.554 0.246 0.000 2.788 203 T HA 0.213 4.562 4.350 -0.000 0.000 0.280 203 T C 1.045 175.809 174.700 0.106 0.000 0.984 203 T CA -0.632 61.543 62.100 0.125 0.000 0.972 203 T CB 0.737 69.650 68.868 0.075 0.000 1.039 203 T HN 0.141 nan 8.240 nan 0.000 0.530 204 V N 1.131 121.080 119.914 0.059 0.000 2.295 204 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 204 V C 2.542 178.639 176.094 0.005 0.000 1.049 204 V CA 2.150 64.472 62.300 0.037 0.000 1.024 204 V CB -0.787 31.049 31.823 0.020 0.000 0.648 204 V HN 0.860 nan 8.190 nan 0.000 0.447 205 D N 0.422 120.816 120.400 -0.010 0.000 2.149 205 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 205 D C 2.217 178.460 176.300 -0.095 0.000 0.972 205 D CA 1.545 55.520 54.000 -0.042 0.000 0.835 205 D CB -0.542 40.239 40.800 -0.032 0.000 0.966 205 D HN 0.473 nan 8.370 nan 0.000 0.476 206 G N 1.086 109.831 108.800 -0.092 0.000 2.440 206 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.218 206 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.218 206 G C 1.735 176.348 174.900 -0.478 0.000 1.154 206 G CA 1.311 46.276 45.100 -0.225 0.000 0.767 206 G HN 0.387 nan 8.290 nan 0.000 0.552 207 A N 0.778 123.438 122.820 -0.266 0.000 1.877 207 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 207 A C 2.416 179.822 177.584 -0.296 0.000 1.186 207 A CA 1.355 53.225 52.037 -0.278 0.000 0.620 207 A CB -0.354 18.716 19.000 0.117 0.000 0.822 207 A HN 0.380 nan 8.150 nan 0.000 0.443 208 I N -0.947 119.524 120.570 -0.165 0.000 2.252 208 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 208 I C 2.715 178.734 176.117 -0.163 0.000 1.102 208 I CA 1.663 62.891 61.300 -0.121 0.000 1.385 208 I CB -0.363 37.598 38.000 -0.065 0.000 1.064 208 I HN 0.413 nan 8.210 nan 0.000 0.414 209 R N 1.566 121.945 120.500 -0.202 0.000 2.096 209 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 209 R C 2.309 178.460 176.300 -0.248 0.000 1.127 209 R CA 1.664 57.650 56.100 -0.190 0.000 0.968 209 R CB -0.223 29.969 30.300 -0.180 0.000 0.861 209 R HN 0.337 nan 8.270 nan 0.000 0.440 210 A N 0.731 123.283 122.820 -0.446 0.000 1.929 210 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 210 A C 2.363 179.760 177.584 -0.311 0.000 1.176 210 A CA 1.308 53.037 52.037 -0.513 0.000 0.628 210 A CB -0.632 17.627 19.000 -1.236 0.000 0.816 210 A HN 0.536 nan 8.150 nan 0.000 0.444 211 A N -0.002 122.643 122.820 -0.292 0.000 1.940 211 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 211 A C 2.250 179.817 177.584 -0.029 0.000 1.176 211 A CA 1.533 53.457 52.037 -0.189 0.000 0.631 211 A CB -0.455 18.479 19.000 -0.109 0.000 0.814 211 A HN 0.551 nan 8.150 nan 0.000 0.446 212 R N -0.765 119.708 120.500 -0.045 0.000 2.075 212 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 212 R C 2.449 178.741 176.300 -0.014 0.000 1.126 212 R CA 1.165 57.256 56.100 -0.014 0.000 0.963 212 R CB -0.456 29.821 30.300 -0.038 0.000 0.858 212 R HN 0.501 nan 8.270 nan 0.000 0.435 213 A N 0.851 123.659 122.820 -0.021 0.000 2.015 213 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 213 A C 1.845 179.492 177.584 0.104 0.000 1.163 213 A CA 1.014 53.066 52.037 0.026 0.000 0.646 213 A CB -0.157 18.860 19.000 0.030 0.000 0.806 213 A HN 0.184 nan 8.150 nan 0.000 0.448 214 L N -1.165 120.132 121.223 0.123 0.000 2.667 214 L HA 0.202 4.542 4.340 -0.000 0.000 0.232 214 L C 2.349 179.337 176.870 0.197 0.000 1.138 214 L CA 0.340 55.348 54.840 0.279 0.000 0.921 214 L CB 0.109 42.322 42.059 0.256 0.000 1.180 214 L HN 0.365 nan 8.230 nan 0.000 0.487 215 A N 0.785 123.653 122.820 0.080 0.000 1.968 215 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 215 A C -0.156 177.340 177.584 -0.146 0.000 1.169 215 A CA 0.935 53.013 52.037 0.068 0.000 0.638 215 A CB -1.185 17.834 19.000 0.031 0.000 0.812 215 A HN 0.254 nan 8.150 nan 0.000 0.446 216 P HA -0.106 nan 4.420 nan 0.000 0.218 216 P C 0.469 177.465 177.300 -0.507 0.000 1.149 216 P CA 0.834 63.599 63.100 -0.558 0.000 0.817 216 P CB -0.151 31.053 31.700 -0.826 0.000 0.785 217 F N -1.382 118.612 119.950 0.073 0.000 2.804 217 F HA 0.125 4.651 4.527 -0.000 0.000 0.303 217 F C 0.600 176.447 175.800 0.079 0.000 1.154 217 F CA -0.438 57.606 58.000 0.073 0.000 1.401 217 F CB -1.523 37.525 39.000 0.079 0.000 1.106 217 F HN -0.096 nan 8.300 nan 0.000 0.568 218 D N 1.708 122.179 120.400 0.119 0.000 2.740 218 D HA -0.231 4.409 4.640 -0.000 0.000 0.231 218 D C -0.120 176.264 176.300 0.139 0.000 1.194 218 D CA 0.276 54.324 54.000 0.080 0.000 0.673 218 D CB -0.874 39.955 40.800 0.047 0.000 0.995 218 D HN 0.245 nan 8.370 nan 0.000 0.411 219 L N 1.182 122.544 121.223 0.231 0.000 2.483 219 L HA 0.039 4.379 4.340 -0.000 0.000 0.276 219 L C 2.151 179.134 176.870 0.187 0.000 1.213 219 L CA -0.305 54.673 54.840 0.231 0.000 0.843 219 L CB 0.479 42.728 42.059 0.317 0.000 1.107 219 L HN 0.307 nan 8.230 nan 0.000 0.487 220 H N 2.275 121.349 119.070 0.006 0.000 2.428 220 H HA -0.061 4.495 4.556 -0.000 0.000 0.296 220 H C -0.523 174.937 175.328 0.220 0.000 1.062 220 H CA 1.377 57.429 56.048 0.006 0.000 1.350 220 H CB 0.526 30.158 29.762 -0.217 0.000 1.403 220 H HN 0.679 nan 8.280 nan 0.000 0.533 221 W N -0.724 120.674 121.300 0.164 0.000 3.064 221 W HA 0.458 5.118 4.660 -0.000 0.000 0.328 221 W C -2.536 174.059 176.519 0.125 0.000 1.210 221 W CA -1.523 55.904 57.345 0.135 0.000 1.178 221 W CB -0.074 29.443 29.460 0.095 0.000 1.416 221 W HN -0.230 nan 8.180 nan 0.000 0.568 222 I N 2.424 123.316 120.570 0.536 0.000 2.389 222 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 222 I C -0.274 176.025 176.117 0.304 0.000 0.999 222 I CA -0.886 60.626 61.300 0.352 0.000 1.129 222 I CB 1.846 39.963 38.000 0.195 0.000 1.288 222 I HN 0.556 nan 8.210 nan 0.000 0.444 223 E N 6.216 126.585 120.200 0.282 0.000 2.175 223 E HA 0.203 4.553 4.350 -0.000 0.000 0.278 223 E C -0.605 176.023 176.600 0.045 0.000 0.969 223 E CA -0.450 56.033 56.400 0.137 0.000 0.796 223 E CB 0.862 30.704 29.700 0.236 0.000 1.104 223 E HN 0.472 nan 8.360 nan 0.000 0.395 224 E N 3.699 123.899 120.200 0.001 0.000 2.173 224 E HA -0.187 4.163 4.350 -0.000 0.000 0.160 224 E C -1.813 174.777 176.600 -0.017 0.000 1.581 224 E CA -0.122 56.264 56.400 -0.023 0.000 0.618 224 E CB -0.276 29.395 29.700 -0.049 0.000 1.049 224 E HN 0.521 nan 8.360 nan 0.000 0.311 225 P HA -0.164 nan 4.420 nan 0.000 0.218 225 P C 0.804 178.191 177.300 0.145 0.000 1.149 225 P CA 1.325 64.530 63.100 0.175 0.000 0.817 225 P CB 0.409 32.287 31.700 0.298 0.000 0.785 226 T N -1.784 112.818 114.554 0.079 0.000 2.626 226 T HA 0.496 4.846 4.350 -0.000 0.000 0.279 226 T C -0.717 173.986 174.700 0.005 0.000 0.983 226 T CA -1.107 61.029 62.100 0.060 0.000 1.059 226 T CB 0.488 69.404 68.868 0.080 0.000 1.396 226 T HN -0.058 nan 8.240 nan 0.000 0.519 227 I N 1.643 122.213 120.570 0.001 0.000 2.588 227 I HA 0.389 4.558 4.170 -0.000 0.000 0.283 227 I C -1.473 174.619 176.117 -0.042 0.000 1.119 227 I CA -1.719 59.567 61.300 -0.023 0.000 1.419 227 I CB 0.986 38.977 38.000 -0.015 0.000 1.394 227 I HN 0.435 nan 8.210 nan 0.000 0.562 228 P HA -0.134 nan 4.420 nan 0.000 0.222 228 P C 0.646 177.885 177.300 -0.102 0.000 1.147 228 P CA 1.306 64.342 63.100 -0.107 0.000 0.790 228 P CB 0.107 31.712 31.700 -0.158 0.000 0.780 229 D N 0.043 120.397 120.400 -0.077 0.000 2.178 229 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 229 D C 0.803 177.075 176.300 -0.048 0.000 0.980 229 D CA 1.093 55.056 54.000 -0.062 0.000 0.842 229 D CB -0.790 39.985 40.800 -0.041 0.000 0.948 229 D HN 0.210 nan 8.370 nan 0.000 0.472 230 D N 0.180 120.557 120.400 -0.039 0.000 2.435 230 D HA 0.049 4.689 4.640 -0.000 0.000 0.230 230 D C 0.921 177.201 176.300 -0.035 0.000 1.215 230 D CA -0.009 53.974 54.000 -0.028 0.000 0.947 230 D CB 0.230 41.022 40.800 -0.014 0.000 1.048 230 D HN 0.088 nan 8.370 nan 0.000 0.512 231 L N 2.851 124.051 121.223 -0.039 0.000 2.093 231 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 231 L C 2.289 179.139 176.870 -0.033 0.000 1.085 231 L CA 0.449 55.262 54.840 -0.044 0.000 0.755 231 L CB -0.199 41.832 42.059 -0.047 0.000 0.904 231 L HN 0.319 nan 8.230 nan 0.000 0.435 232 V N 0.162 120.062 119.914 -0.024 0.000 2.307 232 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 232 V C 2.627 178.713 176.094 -0.013 0.000 1.045 232 V CA 2.047 64.337 62.300 -0.018 0.000 1.024 232 V CB -1.250 30.565 31.823 -0.013 0.000 0.651 232 V HN 0.543 nan 8.190 nan 0.000 0.449 233 G N -0.004 108.791 108.800 -0.009 0.000 2.418 233 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 233 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 233 G C 1.456 176.356 174.900 0.001 0.000 1.158 233 G CA 0.814 45.913 45.100 -0.001 0.000 0.771 233 G HN 0.498 nan 8.290 nan 0.000 0.545 234 N N 1.120 119.816 118.700 -0.007 0.000 2.188 234 N HA -0.083 4.656 4.740 -0.000 0.000 0.184 234 N C 2.557 178.062 175.510 -0.009 0.000 1.018 234 N CA 1.152 54.197 53.050 -0.007 0.000 0.858 234 N CB -0.244 38.226 38.487 -0.027 0.000 0.989 234 N HN 0.307 nan 8.380 nan 0.000 0.426 235 A N 1.382 124.192 122.820 -0.016 0.000 1.972 235 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 235 A C 2.264 179.843 177.584 -0.007 0.000 1.169 235 A CA 0.973 53.001 52.037 -0.016 0.000 0.635 235 A CB -0.390 18.597 19.000 -0.022 0.000 0.810 235 A HN 0.203 nan 8.150 nan 0.000 0.446 236 R N -0.298 120.200 120.500 -0.004 0.000 2.073 236 R HA -0.013 4.327 4.340 -0.000 0.000 0.229 236 R C 1.907 178.210 176.300 0.005 0.000 1.120 236 R CA 1.446 57.545 56.100 -0.001 0.000 0.967 236 R CB -0.337 29.961 30.300 -0.002 0.000 0.862 236 R HN 0.557 nan 8.270 nan 0.000 0.436 237 I N 0.423 121.000 120.570 0.012 0.000 2.286 237 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 237 I C 2.236 178.371 176.117 0.031 0.000 1.115 237 I CA 0.967 62.281 61.300 0.023 0.000 1.392 237 I CB -0.175 37.848 38.000 0.039 0.000 1.065 237 I HN 0.037 nan 8.210 nan 0.000 0.418 238 V N 0.903 120.831 119.914 0.024 0.000 2.261 238 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 238 V C 2.558 178.666 176.094 0.023 0.000 1.047 238 V CA 1.864 64.179 62.300 0.026 0.000 1.015 238 V CB -0.731 31.098 31.823 0.008 0.000 0.642 238 V HN 0.375 nan 8.190 nan 0.000 0.446 239 R N -0.261 120.245 120.500 0.011 0.000 2.120 239 R HA -0.154 4.185 4.340 -0.000 0.000 0.234 239 R C 1.961 178.267 176.300 0.010 0.000 1.123 239 R CA 1.554 57.658 56.100 0.006 0.000 0.975 239 R CB -0.145 30.155 30.300 -0.000 0.000 0.866 239 R HN 0.638 nan 8.270 nan 0.000 0.446 240 E N -0.683 119.526 120.200 0.014 0.000 2.473 240 E HA -0.000 4.350 4.350 -0.000 0.000 0.204 240 E C 1.441 178.059 176.600 0.029 0.000 0.994 240 E CA 0.363 56.771 56.400 0.013 0.000 0.945 240 E CB 0.680 30.381 29.700 0.002 0.000 0.990 240 E HN 0.220 nan 8.360 nan 0.000 0.493 241 S N -0.265 115.468 115.700 0.055 0.000 2.528 241 S HA 0.094 4.563 4.470 -0.000 0.000 0.219 241 S C 1.757 176.483 174.600 0.210 0.000 0.985 241 S CA 0.432 58.698 58.200 0.109 0.000 0.914 241 S CB 0.129 63.392 63.200 0.105 0.000 0.776 241 S HN 0.280 nan 8.310 nan 0.000 0.526 242 G N 0.770 109.636 108.800 0.110 0.000 2.233 242 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.270 242 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.270 242 G C -0.109 174.766 174.900 -0.041 0.000 1.011 242 G CA 0.827 45.949 45.100 0.036 0.000 0.762 242 G HN 0.741 nan 8.290 nan 0.000 0.511 243 H N -1.307 117.781 119.070 0.030 0.000 2.797 243 H HA 0.632 5.188 4.556 -0.000 0.000 0.372 243 H C 0.261 175.619 175.328 0.051 0.000 1.168 243 H CA -0.070 56.010 56.048 0.053 0.000 1.163 243 H CB 1.352 31.169 29.762 0.092 0.000 1.778 243 H HN 0.091 nan 8.280 nan 0.000 0.551 244 T N 3.015 117.678 114.554 0.181 0.000 2.870 244 T HA 0.211 4.561 4.350 -0.000 0.000 0.300 244 T C 0.045 174.836 174.700 0.150 0.000 0.989 244 T CA -0.097 62.077 62.100 0.122 0.000 1.139 244 T CB -0.085 68.862 68.868 0.131 0.000 0.920 244 T HN 0.206 nan 8.240 nan 0.000 0.537 245 I N 3.175 123.777 120.570 0.053 0.000 2.382 245 I HA 0.498 4.668 4.170 -0.000 0.000 0.286 245 I C 0.312 176.367 176.117 -0.103 0.000 1.002 245 I CA -0.998 60.313 61.300 0.019 0.000 1.135 245 I CB 0.806 38.824 38.000 0.030 0.000 1.288 245 I HN 0.624 nan 8.210 nan 0.000 0.448 246 A N 4.635 127.322 122.820 -0.222 0.000 2.324 246 A HA 0.973 5.292 4.320 -0.000 0.000 0.330 246 A C 0.189 177.652 177.584 -0.201 0.000 1.165 246 A CA -0.258 51.560 52.037 -0.366 0.000 0.813 246 A CB 1.525 19.974 19.000 -0.918 0.000 1.197 246 A HN 0.903 nan 8.150 nan 0.000 0.484 247 G N -1.275 107.437 108.800 -0.147 0.000 2.550 247 G HA2 0.618 4.578 3.960 -0.000 0.000 0.293 247 G HA3 0.618 4.578 3.960 -0.000 0.000 0.293 247 G C 0.237 175.086 174.900 -0.084 0.000 1.402 247 G CA 0.384 45.420 45.100 -0.107 0.000 0.784 247 G HN 2.153 nan 8.290 nan 0.000 0.482 248 G N -0.895 107.818 108.800 -0.145 0.000 2.296 248 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.188 248 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.188 248 G C 1.008 175.877 174.900 -0.052 0.000 1.000 248 G CA 1.246 46.233 45.100 -0.189 0.000 0.672 248 G HN 1.326 nan 8.290 nan 0.000 0.483 249 E N 0.365 120.517 120.200 -0.081 0.000 2.265 249 E HA -0.030 4.320 4.350 -0.000 0.000 0.196 249 E C 1.348 177.873 176.600 -0.125 0.000 0.996 249 E CA 1.071 57.389 56.400 -0.137 0.000 0.832 249 E CB -0.207 29.183 29.700 -0.516 0.000 0.756 249 E HN 0.451 nan 8.360 nan 0.000 0.491 250 N N 0.542 119.121 118.700 -0.201 0.000 2.214 250 N HA 0.174 4.914 4.740 -0.000 0.000 0.214 250 N C -0.428 174.678 175.510 -0.674 0.000 1.132 250 N CA 0.026 52.902 53.050 -0.290 0.000 0.856 250 N CB 0.739 39.115 38.487 -0.185 0.000 1.020 250 N HN 0.192 nan 8.380 nan 0.000 0.509 251 L N 0.668 121.571 121.223 -0.533 0.000 2.275 251 L HA 0.261 4.601 4.340 -0.000 0.000 0.288 251 L C 0.504 177.163 176.870 -0.352 0.000 1.046 251 L CA -0.263 54.250 54.840 -0.545 0.000 0.805 251 L CB 0.888 42.512 42.059 -0.725 0.000 1.193 251 L HN 0.117 nan 8.230 nan 0.000 0.426 252 H N -0.063 119.027 119.070 0.033 0.000 2.784 252 H HA 0.150 4.706 4.556 -0.000 0.000 0.273 252 H C 0.190 175.618 175.328 0.167 0.000 1.112 252 H CA -0.211 55.901 56.048 0.107 0.000 1.162 252 H CB 0.786 30.589 29.762 0.069 0.000 1.586 252 H HN 0.660 nan 8.280 nan 0.000 0.548 253 T N -2.758 111.927 114.554 0.220 0.000 2.864 253 T HA 0.150 4.500 4.350 -0.000 0.000 0.299 253 T C 0.587 175.309 174.700 0.037 0.000 1.166 253 T CA -0.932 61.252 62.100 0.140 0.000 1.007 253 T CB 1.586 70.589 68.868 0.225 0.000 1.219 253 T HN 0.012 nan 8.240 nan 0.000 0.506 254 L N 0.589 121.640 121.223 -0.287 0.000 2.131 254 L HA 0.089 4.429 4.340 -0.000 0.000 0.210 254 L C 1.969 178.711 176.870 -0.213 0.000 1.092 254 L CA 1.727 56.362 54.840 -0.343 0.000 0.759 254 L CB -1.286 40.372 42.059 -0.670 0.000 0.903 254 L HN 0.814 nan 8.230 nan 0.000 0.435 255 Y N -0.775 119.571 120.300 0.078 0.000 2.293 255 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 255 Y C 2.417 178.381 175.900 0.106 0.000 1.137 255 Y CA 0.868 59.038 58.100 0.117 0.000 1.202 255 Y CB -0.960 37.562 38.460 0.102 0.000 0.990 255 Y HN 0.223 nan 8.280 nan 0.000 0.537 256 D N -0.442 120.044 120.400 0.144 0.000 2.144 256 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 256 D C 1.895 178.102 176.300 -0.154 0.000 0.984 256 D CA 1.263 55.238 54.000 -0.041 0.000 0.834 256 D CB -0.429 40.264 40.800 -0.179 0.000 0.955 256 D HN 0.267 nan 8.370 nan 0.000 0.465 257 F N 0.071 120.011 119.950 -0.016 0.000 2.163 257 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 257 F C 2.421 178.223 175.800 0.004 0.000 1.094 257 F CA 0.875 58.849 58.000 -0.042 0.000 1.290 257 F CB -0.478 38.468 39.000 -0.089 0.000 1.017 257 F HN 0.057 nan 8.300 nan 0.000 0.483 258 H N 0.530 119.670 119.070 0.118 0.000 2.290 258 H HA -0.154 4.402 4.556 -0.000 0.000 0.298 258 H C 2.072 177.429 175.328 0.049 0.000 1.087 258 H CA 2.241 58.335 56.048 0.076 0.000 1.291 258 H CB -0.487 29.336 29.762 0.102 0.000 1.369 258 H HN -0.006 nan 8.280 nan 0.000 0.492 259 N N 0.464 119.155 118.700 -0.015 0.000 2.061 259 N HA -0.173 4.567 4.740 -0.000 0.000 0.193 259 N C 2.063 177.498 175.510 -0.125 0.000 1.030 259 N CA 1.591 54.580 53.050 -0.102 0.000 0.856 259 N CB -0.937 37.538 38.487 -0.019 0.000 1.023 259 N HN 0.546 nan 8.380 nan 0.000 0.424 260 A N 0.811 123.566 122.820 -0.109 0.000 1.883 260 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 260 A C 2.562 180.096 177.584 -0.083 0.000 1.186 260 A CA 1.749 53.718 52.037 -0.113 0.000 0.624 260 A CB -0.934 17.965 19.000 -0.170 0.000 0.822 260 A HN 0.117 nan 8.150 nan 0.000 0.444 261 V N -0.018 119.860 119.914 -0.059 0.000 2.295 261 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 261 V C 2.652 178.693 176.094 -0.089 0.000 1.049 261 V CA 2.349 64.621 62.300 -0.046 0.000 1.024 261 V CB -0.865 30.956 31.823 -0.003 0.000 0.648 261 V HN 0.655 nan 8.190 nan 0.000 0.447 262 R N 0.393 120.792 120.500 -0.169 0.000 2.080 262 R HA -0.168 4.172 4.340 -0.000 0.000 0.236 262 R C 2.144 178.378 176.300 -0.111 0.000 1.137 262 R CA 1.847 57.840 56.100 -0.179 0.000 0.943 262 R CB -0.486 29.618 30.300 -0.327 0.000 0.846 262 R HN 0.488 nan 8.270 nan 0.000 0.431 263 A N -0.165 122.591 122.820 -0.105 0.000 2.209 263 A HA 0.126 4.446 4.320 -0.000 0.000 0.212 263 A C 1.267 178.818 177.584 -0.055 0.000 1.158 263 A CA 0.875 52.869 52.037 -0.071 0.000 0.742 263 A CB -0.461 18.500 19.000 -0.066 0.000 0.790 263 A HN 0.645 nan 8.150 nan 0.000 0.472 264 G N 0.023 108.788 108.800 -0.057 0.000 2.273 264 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.280 264 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.280 264 G C 0.716 175.593 174.900 -0.038 0.000 1.047 264 G CA 0.904 45.979 45.100 -0.042 0.000 0.869 264 G HN 1.359 nan 8.290 nan 0.000 0.502 265 S N -1.664 114.007 115.700 -0.049 0.000 2.593 265 S HA 0.507 4.977 4.470 -0.000 0.000 0.217 265 S C 0.569 175.142 174.600 -0.046 0.000 0.966 265 S CA 0.915 59.087 58.200 -0.047 0.000 0.914 265 S CB -0.051 63.113 63.200 -0.060 0.000 0.776 265 S HN 1.842 nan 8.310 nan 0.000 0.523 266 L N -3.366 117.831 121.223 -0.044 0.000 2.710 266 L HA 0.731 5.071 4.340 -0.000 0.000 0.260 266 L C 0.139 176.988 176.870 -0.035 0.000 0.993 266 L CA -0.174 54.640 54.840 -0.044 0.000 0.877 266 L CB 0.908 42.928 42.059 -0.065 0.000 1.461 266 L HN 0.020 nan 8.230 nan 0.000 0.413 267 T N -1.746 112.785 114.554 -0.038 0.000 3.040 267 T HA 0.548 4.897 4.350 -0.000 0.000 0.266 267 T C -0.081 174.589 174.700 -0.049 0.000 1.005 267 T CA 0.405 62.486 62.100 -0.032 0.000 0.906 267 T CB 0.175 69.033 68.868 -0.016 0.000 1.082 267 T HN 0.621 nan 8.240 nan 0.000 0.531 268 L N 2.956 124.129 121.223 -0.084 0.000 2.573 268 L HA 0.506 4.846 4.340 -0.000 0.000 0.260 268 L C -2.889 173.914 176.870 -0.111 0.000 0.997 268 L CA -2.096 52.671 54.840 -0.123 0.000 0.890 268 L CB 1.761 43.675 42.059 -0.241 0.000 1.179 268 L HN -0.186 nan 8.230 nan 0.000 0.439 269 P HA 0.049 nan 4.420 nan 0.000 0.265 269 P C -0.745 176.562 177.300 0.011 0.000 1.193 269 P CA 0.275 63.422 63.100 0.078 0.000 0.765 269 P CB 0.757 32.490 31.700 0.055 0.000 0.823 270 E N 4.266 124.541 120.200 0.125 0.000 3.108 270 E HA 0.276 4.625 4.350 -0.000 0.000 0.228 270 E C -2.369 174.347 176.600 0.194 0.000 1.176 270 E CA -2.346 54.103 56.400 0.081 0.000 0.881 270 E CB 1.170 30.882 29.700 0.020 0.000 1.354 270 E HN 0.346 nan 8.360 nan 0.000 0.400 271 P HA 0.180 nan 4.420 nan 0.000 0.281 271 P C -0.766 176.681 177.300 0.246 0.000 1.249 271 P CA -0.346 62.801 63.100 0.080 0.000 0.810 271 P CB 1.344 32.714 31.700 -0.550 0.000 1.008 272 D N 1.548 122.126 120.400 0.297 0.000 2.381 272 D HA 0.046 4.686 4.640 -0.000 0.000 0.235 272 D C 0.972 177.450 176.300 0.296 0.000 1.068 272 D CA -0.711 53.498 54.000 0.347 0.000 0.832 272 D CB 1.686 42.704 40.800 0.363 0.000 1.101 272 D HN -0.042 nan 8.370 nan 0.000 0.515 273 V N 3.783 123.859 119.914 0.271 0.000 2.720 273 V HA -0.171 3.949 4.120 -0.000 0.000 0.256 273 V C 1.671 177.773 176.094 0.013 0.000 1.082 273 V CA 2.608 64.968 62.300 0.100 0.000 1.101 273 V CB -0.265 31.406 31.823 -0.254 0.000 0.693 273 V HN 0.642 nan 8.190 nan 0.000 0.479 274 S N -0.087 115.645 115.700 0.054 0.000 2.634 274 S HA 0.085 4.554 4.470 -0.000 0.000 0.221 274 S C 0.997 175.587 174.600 -0.017 0.000 0.952 274 S CA 0.418 58.623 58.200 0.009 0.000 0.930 274 S CB -0.307 62.930 63.200 0.062 0.000 0.780 274 S HN 0.889 nan 8.310 nan 0.000 0.498 275 N N -0.260 118.472 118.700 0.053 0.000 2.066 275 N HA 0.170 4.910 4.740 -0.000 0.000 0.232 275 N C 0.839 176.444 175.510 0.158 0.000 1.316 275 N CA -0.098 52.970 53.050 0.031 0.000 0.847 275 N CB -0.625 37.862 38.487 0.000 0.000 1.165 275 N HN 0.203 nan 8.380 nan 0.000 0.471 276 I N 0.733 121.432 120.570 0.215 0.000 2.761 276 I HA 0.352 4.522 4.170 -0.000 0.000 0.261 276 I C 0.927 177.200 176.117 0.260 0.000 1.198 276 I CA 1.267 62.716 61.300 0.248 0.000 1.482 276 I CB -0.277 37.841 38.000 0.196 0.000 1.100 276 I HN 0.510 nan 8.210 nan 0.000 0.445 277 G N -0.398 108.559 108.800 0.262 0.000 2.245 277 G HA2 0.302 4.261 3.960 -0.000 0.000 0.116 277 G HA3 0.302 4.261 3.960 -0.000 0.000 0.116 277 G C 0.651 175.809 174.900 0.430 0.000 1.054 277 G CA -0.247 45.110 45.100 0.429 0.000 0.728 277 G HN 1.074 nan 8.290 nan 0.000 0.483 278 G N -0.986 107.940 108.800 0.210 0.000 2.750 278 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.228 278 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.228 278 G C 0.511 175.419 174.900 0.013 0.000 1.367 278 G CA 0.429 45.593 45.100 0.105 0.000 0.871 278 G HN 0.944 nan 8.290 nan 0.000 0.560 279 Y N 0.557 120.848 120.300 -0.015 0.000 2.352 279 Y HA -0.036 4.513 4.550 -0.000 0.000 0.292 279 Y C 3.361 179.032 175.900 -0.381 0.000 1.136 279 Y CA 2.106 59.989 58.100 -0.363 0.000 1.227 279 Y CB -0.782 37.237 38.460 -0.736 0.000 0.991 279 Y HN 0.610 nan 8.280 nan 0.000 0.545 280 T N -0.758 113.829 114.554 0.055 0.000 2.569 280 T HA -0.216 4.134 4.350 -0.000 0.000 0.263 280 T C 1.970 176.548 174.700 -0.203 0.000 1.074 280 T CA 2.377 64.486 62.100 0.015 0.000 1.176 280 T CB -0.755 68.178 68.868 0.108 0.000 0.863 280 T HN 0.330 nan 8.240 nan 0.000 0.410 281 T N 1.685 116.093 114.554 -0.244 0.000 2.746 281 T HA -0.054 4.295 4.350 -0.000 0.000 0.267 281 T C 1.581 176.170 174.700 -0.184 0.000 1.039 281 T CA 1.119 63.036 62.100 -0.305 0.000 1.142 281 T CB -0.635 68.118 68.868 -0.191 0.000 0.866 281 T HN 0.349 nan 8.240 nan 0.000 0.444 282 F N 2.307 122.121 119.950 -0.227 0.000 2.091 282 F HA -0.234 4.292 4.527 -0.000 0.000 0.299 282 F C 2.466 178.102 175.800 -0.274 0.000 1.103 282 F CA 1.518 59.376 58.000 -0.237 0.000 1.228 282 F CB -0.078 38.818 39.000 -0.172 0.000 0.984 282 F HN -0.019 nan 8.300 nan 0.000 0.477 283 R N 0.187 120.705 120.500 0.029 0.000 2.120 283 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 283 R C 2.061 178.252 176.300 -0.183 0.000 1.123 283 R CA 1.611 57.650 56.100 -0.101 0.000 0.975 283 R CB -0.357 29.767 30.300 -0.293 0.000 0.866 283 R HN 0.334 nan 8.270 nan 0.000 0.446 284 K N 0.251 120.512 120.400 -0.232 0.000 2.103 284 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 284 K C 2.033 178.469 176.600 -0.273 0.000 1.052 284 K CA 1.006 57.145 56.287 -0.245 0.000 0.945 284 K CB 0.004 32.327 32.500 -0.296 0.000 0.722 284 K HN -0.034 nan 8.250 nan 0.000 0.443 285 V N 1.445 121.131 119.914 -0.380 0.000 2.407 285 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 285 V C 2.300 178.148 176.094 -0.409 0.000 1.055 285 V CA 2.041 64.038 62.300 -0.504 0.000 1.049 285 V CB -0.580 30.699 31.823 -0.908 0.000 0.662 285 V HN 0.353 nan 8.190 nan 0.000 0.455 286 A N -0.138 122.461 122.820 -0.368 0.000 1.969 286 A HA -0.046 4.273 4.320 -0.000 0.000 0.218 286 A C 2.403 179.966 177.584 -0.036 0.000 1.169 286 A CA 1.814 53.769 52.037 -0.137 0.000 0.635 286 A CB -0.605 18.351 19.000 -0.073 0.000 0.810 286 A HN 0.551 nan 8.150 nan 0.000 0.445 287 A N -0.549 122.203 122.820 -0.113 0.000 1.902 287 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 287 A C 2.060 179.562 177.584 -0.137 0.000 1.181 287 A CA 1.653 53.618 52.037 -0.119 0.000 0.623 287 A CB -0.559 18.372 19.000 -0.115 0.000 0.818 287 A HN 0.472 nan 8.150 nan 0.000 0.443 288 L N -0.221 120.924 121.223 -0.129 0.000 2.012 288 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 288 L C 2.830 179.643 176.870 -0.095 0.000 1.073 288 L CA 2.090 56.876 54.840 -0.090 0.000 0.748 288 L CB -0.965 41.051 42.059 -0.071 0.000 0.891 288 L HN 0.389 nan 8.230 nan 0.000 0.431 289 A N -1.114 121.640 122.820 -0.109 0.000 1.858 289 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 289 A C 2.325 179.773 177.584 -0.227 0.000 1.190 289 A CA 1.839 53.822 52.037 -0.090 0.000 0.617 289 A CB -0.771 18.245 19.000 0.026 0.000 0.827 289 A HN 0.547 nan 8.150 nan 0.000 0.443 290 E N -0.249 119.657 120.200 -0.489 0.000 2.058 290 E HA -0.180 4.169 4.350 -0.000 0.000 0.194 290 E C 2.140 178.560 176.600 -0.300 0.000 0.997 290 E CA 1.155 57.157 56.400 -0.663 0.000 0.801 290 E CB -0.272 28.997 29.700 -0.718 0.000 0.746 290 E HN 0.541 nan 8.360 nan 0.000 0.450 291 A N 1.034 123.733 122.820 -0.201 0.000 1.978 291 A HA -0.158 4.161 4.320 -0.000 0.000 0.220 291 A C 1.721 179.250 177.584 -0.092 0.000 1.170 291 A CA 1.388 53.352 52.037 -0.120 0.000 0.636 291 A CB -0.353 18.597 19.000 -0.083 0.000 0.810 291 A HN 0.288 nan 8.150 nan 0.000 0.448 292 N N -0.116 118.529 118.700 -0.092 0.000 2.268 292 N HA 0.016 4.756 4.740 -0.000 0.000 0.204 292 N C 0.044 175.514 175.510 -0.065 0.000 1.124 292 N CA 0.329 53.341 53.050 -0.062 0.000 0.838 292 N CB -0.134 38.326 38.487 -0.044 0.000 0.994 292 N HN 0.588 nan 8.380 nan 0.000 0.489 296 L N 0.413 121.612 121.223 -0.039 0.000 2.516 296 L HA 0.715 5.055 4.340 -0.000 0.000 0.267 296 L C -0.515 176.327 176.870 -0.046 0.000 0.957 296 L CA 0.403 55.178 54.840 -0.108 0.000 0.860 296 L CB 1.851 43.731 42.059 -0.297 0.000 1.265 296 L HN 0.666 nan 8.230 nan 0.000 0.403 297 T N 1.902 116.454 114.554 -0.002 0.000 2.768 297 T HA 0.947 5.297 4.350 -0.000 0.000 0.268 297 T C -0.392 174.409 174.700 0.168 0.000 0.969 297 T CA 0.357 62.534 62.100 0.129 0.000 1.008 297 T CB 1.293 70.248 68.868 0.145 0.000 1.371 297 T HN 0.948 nan 8.240 nan 0.000 0.587 298 S N -0.124 115.742 115.700 0.276 0.000 2.752 298 S HA 0.570 5.040 4.470 -0.000 0.000 0.284 298 S C -1.607 173.211 174.600 0.363 0.000 1.189 298 S CA -0.795 57.592 58.200 0.312 0.000 0.835 298 S CB 1.587 64.990 63.200 0.338 0.000 1.192 298 S HN 1.044 nan 8.310 nan 0.000 0.506 299 H N -0.231 118.980 119.070 0.236 0.000 3.042 299 H HA 0.516 5.071 4.556 -0.000 0.000 0.345 299 H C -0.052 175.413 175.328 0.228 0.000 1.052 299 H CA 0.664 56.843 56.048 0.219 0.000 1.311 299 H CB 1.086 30.980 29.762 0.220 0.000 1.810 299 H HN 1.906 nan 8.280 nan 0.000 0.505 300 G N 2.074 110.717 108.800 -0.261 0.000 2.758 300 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.686 300 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.686 300 G C 0.477 175.447 174.900 0.117 0.000 1.389 300 G CA -0.004 45.060 45.100 -0.061 0.000 0.845 300 G HN 1.762 nan 8.290 nan 0.000 0.572 301 V N -2.114 117.880 119.914 0.134 0.000 5.500 301 V HA -0.323 3.797 4.120 -0.000 0.000 0.218 301 V C 1.838 178.027 176.094 0.158 0.000 0.706 301 V CA 2.805 65.218 62.300 0.187 0.000 0.574 301 V CB -2.293 29.658 31.823 0.213 0.000 0.227 301 V HN 2.631 nan 8.190 nan 0.000 0.528 302 H N -0.417 118.662 119.070 0.016 0.000 2.489 302 H HA -0.090 4.466 4.556 -0.000 0.000 0.293 302 H C 1.451 176.800 175.328 0.034 0.000 1.066 302 H CA 1.658 57.718 56.048 0.020 0.000 1.305 302 H CB -0.196 29.567 29.762 0.002 0.000 1.386 302 H HN 0.642 nan 8.280 nan 0.000 0.551 303 D N 1.033 121.174 120.400 -0.432 0.000 2.144 303 D HA -0.053 4.587 4.640 -0.000 0.000 0.200 303 D C 2.440 178.711 176.300 -0.049 0.000 0.978 303 D CA 0.751 54.564 54.000 -0.311 0.000 0.833 303 D CB 0.188 40.851 40.800 -0.229 0.000 0.961 303 D HN 0.400 nan 8.370 nan 0.000 0.470 304 L N 0.495 121.704 121.223 -0.024 0.000 2.209 304 L HA -0.050 4.289 4.340 -0.000 0.000 0.207 304 L C 2.417 179.383 176.870 0.160 0.000 1.094 304 L CA 0.754 55.621 54.840 0.045 0.000 0.790 304 L CB -0.295 41.640 42.059 -0.208 0.000 0.932 304 L HN -0.039 nan 8.230 nan 0.000 0.447 305 T N -0.566 114.015 114.554 0.046 0.000 2.821 305 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 305 T C 1.973 176.708 174.700 0.059 0.000 1.046 305 T CA 1.180 63.284 62.100 0.006 0.000 1.139 305 T CB -0.229 68.660 68.868 0.035 0.000 0.871 305 T HN 0.124 nan 8.240 nan 0.000 0.454 306 V N 1.867 121.812 119.914 0.052 0.000 2.363 306 V HA -0.322 3.798 4.120 -0.000 0.000 0.254 306 V C 2.379 178.442 176.094 -0.052 0.000 1.074 306 V CA 1.948 64.231 62.300 -0.028 0.000 1.069 306 V CB -0.578 31.167 31.823 -0.130 0.000 0.659 306 V HN 0.636 nan 8.190 nan 0.000 0.455 307 H N -0.287 118.833 119.070 0.083 0.000 2.387 307 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 307 H C 2.310 177.759 175.328 0.202 0.000 1.090 307 H CA 1.696 57.809 56.048 0.108 0.000 1.332 307 H CB -0.294 29.448 29.762 -0.034 0.000 1.386 307 H HN 0.598 nan 8.280 nan 0.000 0.516 308 A N 1.204 124.192 122.820 0.281 0.000 1.855 308 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 308 A C 2.528 180.207 177.584 0.159 0.000 1.191 308 A CA 0.815 52.941 52.037 0.149 0.000 0.613 308 A CB -0.839 17.873 19.000 -0.480 0.000 0.829 308 A HN 0.278 nan 8.150 nan 0.000 0.442 309 L N -0.612 120.678 121.223 0.111 0.000 2.549 309 L HA -0.087 4.252 4.340 -0.000 0.000 0.229 309 L C 2.633 179.573 176.870 0.117 0.000 1.158 309 L CA 0.603 55.515 54.840 0.120 0.000 0.842 309 L CB -0.454 41.671 42.059 0.110 0.000 0.952 309 L HN 0.478 nan 8.230 nan 0.000 0.452 310 A N -0.241 122.657 122.820 0.130 0.000 2.081 310 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 310 A C 2.260 180.059 177.584 0.358 0.000 1.158 310 A CA 1.071 53.181 52.037 0.121 0.000 0.724 310 A CB -0.125 18.821 19.000 -0.089 0.000 0.826 310 A HN 0.433 nan 8.150 nan 0.000 0.463 311 S N -0.575 115.350 115.700 0.375 0.000 2.577 311 S HA 0.336 4.805 4.470 -0.000 0.000 0.219 311 S C 0.309 175.062 174.600 0.256 0.000 0.962 311 S CA 0.241 58.678 58.200 0.395 0.000 0.921 311 S CB -0.776 62.678 63.200 0.424 0.000 0.789 311 S HN 0.877 nan 8.310 nan 0.000 0.497 312 V N -1.584 118.417 119.914 0.145 0.000 2.628 312 V HA 0.659 4.779 4.120 -0.000 0.000 0.306 312 V C -2.092 173.780 176.094 -0.370 0.000 1.045 312 V CA -2.236 60.040 62.300 -0.041 0.000 0.905 312 V CB 1.909 33.669 31.823 -0.106 0.000 0.997 312 V HN -0.048 nan 8.190 nan 0.000 0.436 313 P HA -0.038 nan 4.420 nan 0.000 0.227 313 P C 0.721 177.796 177.300 -0.374 0.000 1.161 313 P CA 1.268 63.771 63.100 -0.996 0.000 0.788 313 P CB -0.035 31.329 31.700 -0.560 0.000 0.822 314 H N -0.449 118.458 119.070 -0.271 0.000 2.505 314 H HA 0.272 4.828 4.556 -0.000 0.000 0.289 314 H C 0.450 175.731 175.328 -0.079 0.000 1.052 314 H CA -0.633 55.330 56.048 -0.142 0.000 1.156 314 H CB -0.729 28.966 29.762 -0.112 0.000 1.507 314 H HN 0.024 nan 8.280 nan 0.000 0.548 315 R N 0.448 120.769 120.500 -0.299 0.000 2.774 315 R HA 0.421 4.760 4.340 -0.000 0.000 0.269 315 R C 0.007 176.268 176.300 -0.064 0.000 1.068 315 R CA -0.154 55.840 56.100 -0.176 0.000 1.180 315 R CB 0.045 30.295 30.300 -0.084 0.000 1.077 315 R HN 0.133 nan 8.270 nan 0.000 0.513 316 T N -0.846 113.701 114.554 -0.012 0.000 2.681 316 T HA 0.420 4.770 4.350 -0.000 0.000 0.296 316 T C -0.651 174.097 174.700 0.080 0.000 1.157 316 T CA -0.780 61.295 62.100 -0.042 0.000 1.025 316 T CB 0.094 68.981 68.868 0.033 0.000 1.441 316 T HN 0.358 nan 8.240 nan 0.000 0.504 320 A N 4.603 127.003 122.820 -0.699 0.000 2.938 320 A HA 0.265 4.585 4.320 -0.000 0.000 0.344 320 A C -0.081 177.132 177.584 -0.618 0.000 1.142 320 A CA -0.594 51.013 52.037 -0.716 0.000 0.841 320 A CB 0.040 18.853 19.000 -0.312 0.000 1.083 320 A HN 0.660 nan 8.150 nan 0.000 0.479 335 V N 1.911 121.710 119.914 -0.191 0.000 2.406 335 V HA 0.686 4.806 4.120 -0.000 0.000 0.272 335 V C 0.101 176.071 176.094 -0.207 0.000 1.043 335 V CA 0.021 62.150 62.300 -0.286 0.000 0.915 335 V CB 1.301 32.735 31.823 -0.649 0.000 0.988 335 V HN 0.891 nan 8.190 nan 0.000 0.466 336 T N 3.838 118.302 114.554 -0.150 0.000 2.985 336 T HA 0.343 4.692 4.350 -0.000 0.000 0.315 336 T C -0.362 174.298 174.700 -0.067 0.000 1.001 336 T CA -0.356 61.686 62.100 -0.096 0.000 1.016 336 T CB 0.478 69.302 68.868 -0.072 0.000 0.993 336 T HN 0.838 nan 8.240 nan 0.000 0.454 337 D N 2.231 122.602 120.400 -0.049 0.000 3.017 337 D HA -0.179 4.461 4.640 -0.000 0.000 0.220 337 D C 1.232 177.532 176.300 0.000 0.000 1.141 337 D CA 1.730 55.723 54.000 -0.013 0.000 0.848 337 D CB -1.434 39.360 40.800 -0.010 0.000 1.102 337 D HN 1.200 nan 8.370 nan 0.000 0.427 338 G N -1.815 106.975 108.800 -0.018 0.000 2.176 338 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.253 338 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.253 338 G C 0.549 175.473 174.900 0.040 0.000 0.979 338 G CA 0.516 45.634 45.100 0.029 0.000 0.641 338 G HN 0.611 nan 8.290 nan 0.000 0.530 339 C N -0.792 118.500 119.300 -0.014 0.000 2.710 339 C HA 1.000 5.460 4.460 -0.000 0.000 0.367 339 C C 0.604 175.559 174.990 -0.058 0.000 1.315 339 C CA -0.116 58.894 59.018 -0.014 0.000 1.764 339 C CB 1.544 29.269 27.740 -0.025 0.000 2.182 339 C HN 1.316 nan 8.230 nan 0.000 0.491 340 V N -1.529 118.349 119.914 -0.060 0.000 3.226 340 V HA 0.893 5.013 4.120 -0.000 0.000 0.304 340 V C -0.956 175.066 176.094 -0.120 0.000 1.336 340 V CA -0.366 61.885 62.300 -0.082 0.000 1.066 340 V CB 1.719 33.513 31.823 -0.047 0.000 1.087 340 V HN 0.811 nan 8.190 nan 0.000 0.451 341 S N 0.847 116.458 115.700 -0.149 0.000 2.733 341 S HA 0.800 5.270 4.470 -0.000 0.000 0.294 341 S C -0.009 174.427 174.600 -0.272 0.000 1.149 341 S CA 0.018 58.085 58.200 -0.221 0.000 1.034 341 S CB 1.272 64.362 63.200 -0.182 0.000 1.015 341 S HN 1.736 nan 8.310 nan 0.000 0.486 342 A N 5.281 127.838 122.820 -0.438 0.000 2.561 342 A HA 0.358 4.678 4.320 -0.000 0.000 0.251 342 A C -1.887 175.507 177.584 -0.316 0.000 1.062 342 A CA -0.596 51.123 52.037 -0.529 0.000 0.761 342 A CB -0.644 17.792 19.000 -0.940 0.000 0.986 342 A HN 0.520 nan 8.150 nan 0.000 0.510 343 P HA 0.063 nan 4.420 nan 0.000 0.268 343 P C -0.626 176.789 177.300 0.192 0.000 1.204 343 P CA -0.014 63.113 63.100 0.045 0.000 0.768 343 P CB 0.721 32.476 31.700 0.091 0.000 0.842 344 D N 2.298 122.813 120.400 0.193 0.000 2.413 344 D HA 0.082 4.722 4.640 -0.000 0.000 0.237 344 D C 0.652 177.052 176.300 0.165 0.000 1.171 344 D CA 0.274 54.436 54.000 0.269 0.000 0.839 344 D CB -0.156 40.776 40.800 0.219 0.000 0.950 344 D HN 0.269 nan 8.370 nan 0.000 0.499 345 R N 0.648 121.241 120.500 0.155 0.000 2.459 345 R HA 0.368 4.708 4.340 -0.000 0.000 0.281 345 R C -2.387 173.946 176.300 0.054 0.000 1.050 345 R CA -1.777 54.377 56.100 0.090 0.000 1.055 345 R CB 0.276 30.630 30.300 0.089 0.000 1.045 345 R HN -0.139 nan 8.270 nan 0.000 0.495 346 P HA -0.068 nan 4.420 nan 0.000 0.258 346 P C 0.287 177.524 177.300 -0.106 0.000 1.172 346 P CA 1.391 64.460 63.100 -0.052 0.000 0.762 346 P CB 0.490 32.165 31.700 -0.041 0.000 0.764 347 G N 3.544 112.231 108.800 -0.190 0.000 2.499 347 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.232 347 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.232 347 G C 0.763 175.395 174.900 -0.447 0.000 1.251 347 G CA 0.196 45.100 45.100 -0.327 0.000 0.917 347 G HN 0.714 nan 8.290 nan 0.000 0.580 348 H N 0.782 119.675 119.070 -0.295 0.000 2.548 348 H HA 0.343 4.898 4.556 -0.000 0.000 0.265 348 H C 1.930 177.276 175.328 0.031 0.000 0.969 348 H CA 0.678 56.480 56.048 -0.410 0.000 1.155 348 H CB 0.005 29.719 29.762 -0.079 0.000 1.394 348 H HN 2.314 nan 8.280 nan 0.000 0.570 349 G N 1.283 110.227 108.800 0.242 0.000 2.249 349 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.273 349 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.273 349 G C -0.168 174.905 174.900 0.288 0.000 1.036 349 G CA 0.443 45.690 45.100 0.245 0.000 0.824 349 G HN 0.362 nan 8.290 nan 0.000 0.504 350 V N 0.151 120.340 119.914 0.458 0.000 2.357 350 V HA 0.568 4.688 4.120 -0.000 0.000 0.284 350 V C 0.288 176.525 176.094 0.239 0.000 1.018 350 V CA -0.855 61.587 62.300 0.236 0.000 0.841 350 V CB 1.937 33.784 31.823 0.040 0.000 0.991 350 V HN 0.278 nan 8.190 nan 0.000 0.437 351 V N 6.570 126.570 119.914 0.143 0.000 2.357 351 V HA 0.435 4.554 4.120 -0.000 0.000 0.284 351 V C -0.040 176.071 176.094 0.029 0.000 1.018 351 V CA -0.501 61.877 62.300 0.129 0.000 0.841 351 V CB 1.562 33.453 31.823 0.113 0.000 0.991 351 V HN 0.648 nan 8.190 nan 0.000 0.437 352 L N 3.863 125.059 121.223 -0.044 0.000 2.305 352 L HA 0.379 4.719 4.340 -0.000 0.000 0.281 352 L C 0.666 177.380 176.870 -0.261 0.000 1.085 352 L CA -0.282 54.370 54.840 -0.313 0.000 0.813 352 L CB 0.856 42.463 42.059 -0.754 0.000 1.157 352 L HN 0.607 nan 8.230 nan 0.000 0.436 353 D N 3.349 123.624 120.400 -0.209 0.000 2.498 353 D HA -0.019 4.621 4.640 -0.000 0.000 0.229 353 D C 1.003 177.217 176.300 -0.144 0.000 1.188 353 D CA -0.093 53.853 54.000 -0.090 0.000 1.028 353 D CB 0.243 41.002 40.800 -0.068 0.000 1.087 353 D HN 0.326 nan 8.370 nan 0.000 0.510 354 F N 1.378 121.287 119.950 -0.069 0.000 2.346 354 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 354 F C 2.294 178.050 175.800 -0.073 0.000 1.070 354 F CA 1.080 59.023 58.000 -0.095 0.000 1.407 354 F CB -0.042 38.951 39.000 -0.012 0.000 1.072 354 F HN 0.430 nan 8.300 nan 0.000 0.543 355 E N 0.629 120.889 120.200 0.100 0.000 2.046 355 E HA -0.195 4.154 4.350 -0.000 0.000 0.190 355 E C 2.271 178.878 176.600 0.010 0.000 0.982 355 E CA 1.084 57.522 56.400 0.064 0.000 0.800 355 E CB -0.047 29.685 29.700 0.052 0.000 0.756 355 E HN 0.308 nan 8.360 nan 0.000 0.449 356 R N 0.173 120.651 120.500 -0.037 0.000 2.152 356 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 356 R C 1.900 178.147 176.300 -0.089 0.000 1.117 356 R CA 0.810 56.876 56.100 -0.056 0.000 0.981 356 R CB -0.205 30.049 30.300 -0.077 0.000 0.870 356 R HN 0.270 nan 8.270 nan 0.000 0.451 357 L N 0.088 121.212 121.223 -0.165 0.000 2.762 357 L HA 0.039 4.379 4.340 -0.000 0.000 0.250 357 L C 1.455 178.304 176.870 -0.036 0.000 1.160 357 L CA 0.148 54.814 54.840 -0.290 0.000 0.951 357 L CB 0.038 41.631 42.059 -0.777 0.000 1.148 357 L HN 0.345 nan 8.230 nan 0.000 0.424 358 G N -1.095 107.723 108.800 0.030 0.000 2.759 358 G HA2 0.051 4.011 3.960 -0.000 0.000 0.208 358 G HA3 0.051 4.011 3.960 -0.000 0.000 0.208 358 G C 1.653 176.591 174.900 0.064 0.000 1.076 358 G CA -0.163 44.993 45.100 0.093 0.000 0.789 358 G HN 0.193 nan 8.290 nan 0.000 0.546 359 R N -0.750 119.769 120.500 0.031 0.000 2.164 359 R HA 0.411 4.751 4.340 -0.000 0.000 0.198 359 R C 0.964 177.274 176.300 0.016 0.000 1.028 359 R CA -0.398 55.716 56.100 0.023 0.000 1.083 359 R CB -0.075 30.233 30.300 0.012 0.000 1.026 359 R HN 0.164 nan 8.270 nan 0.000 0.514 360 L N 0.000 121.220 121.223 -0.005 0.000 2.949 360 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 360 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 360 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 360 L HN 0.000 nan 8.230 nan 0.000 0.502