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 2aud_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFIKPIYQDI NSILIGQKVK RXXXXXXXXX AAGEPFEKLV YKFLKENLSD DATA SEQUENCE LTFKQYEYLN DLFMKNPAII GHEARYKLFN SPTLLFLLSR GKAATENWSI DATA SEQUENCE ENLFEEKQND TADILLVKNQ FYELLDVKTR XXXXXXQSPN IISAYKLAQT DATA SEQUENCE CAKMIDNKEF DLFDINYLEV DWELNGEDLV CVSTSFAELF KSEPSELYIN DATA SEQUENCE WAAAMQIQFH VRDLDQGFNG TREEWAKSYL KHFVTQAEQR AISMIDKFVK DATA SEQUENCE PFKKYIL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.474 174.600 -0.210 0.000 1.055 2 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 2 S CB 0.000 63.302 63.200 0.170 0.000 0.593 3 F N 1.974 121.998 119.950 0.123 0.000 2.419 3 F HA 0.424 4.941 4.527 -0.017 0.000 0.283 3 F C 2.095 177.901 175.800 0.010 0.000 1.044 3 F CA 0.286 58.326 58.000 0.066 0.000 1.376 3 F CB -0.383 38.665 39.000 0.080 0.000 1.131 3 F HN 0.642 nan 8.300 nan 0.000 0.585 4 I N 0.973 121.658 120.570 0.193 0.000 2.567 4 I HA -0.302 3.857 4.170 -0.018 0.000 0.257 4 I C 2.462 178.492 176.117 -0.145 0.000 1.184 4 I CA 1.483 62.812 61.300 0.049 0.000 1.451 4 I CB -0.391 37.653 38.000 0.074 0.000 1.089 4 I HN 0.172 nan 8.210 nan 0.000 0.441 5 K N 1.549 121.764 120.400 -0.308 0.000 1.985 5 K HA -0.112 4.198 4.320 -0.018 0.000 0.210 5 K C 0.028 176.552 176.600 -0.126 0.000 1.047 5 K CA 1.765 57.761 56.287 -0.485 0.000 0.932 5 K CB -2.451 29.810 32.500 -0.399 0.000 0.716 5 K HN 0.339 nan 8.250 nan 0.000 0.439 6 P HA -0.187 nan 4.420 nan 0.000 0.218 6 P C 1.099 178.405 177.300 0.010 0.000 1.147 6 P CA 1.726 64.832 63.100 0.009 0.000 0.827 6 P CB -0.146 31.578 31.700 0.040 0.000 0.778 7 I N -7.363 113.212 120.570 0.008 0.000 4.154 7 I HA 0.183 4.343 4.170 -0.018 0.000 0.334 7 I C 1.871 177.991 176.117 0.004 0.000 1.371 7 I CA -0.341 60.961 61.300 0.004 0.000 1.110 7 I CB -0.525 37.482 38.000 0.012 0.000 1.085 7 I HN -0.210 nan 8.210 nan 0.000 0.398 8 Y N 3.140 123.351 120.300 -0.149 0.000 2.139 8 Y HA -0.387 4.152 4.550 -0.018 0.000 0.282 8 Y C 2.755 178.611 175.900 -0.072 0.000 1.179 8 Y CA 2.926 60.923 58.100 -0.172 0.000 1.161 8 Y CB -1.063 37.187 38.460 -0.352 0.000 0.970 8 Y HN 0.425 nan 8.280 nan 0.000 0.511 9 Q N 0.722 120.334 119.800 -0.312 0.000 2.096 9 Q HA -0.277 4.052 4.340 -0.018 0.000 0.208 9 Q C 1.794 177.640 176.000 -0.257 0.000 0.993 9 Q CA 2.368 57.961 55.803 -0.350 0.000 0.862 9 Q CB -1.343 27.304 28.738 -0.152 0.000 0.915 9 Q HN 0.715 nan 8.270 nan 0.000 0.416 10 D N 0.336 120.651 120.400 -0.141 0.000 2.095 10 D HA -0.117 4.513 4.640 -0.018 0.000 0.192 10 D C 1.855 178.108 176.300 -0.078 0.000 0.990 10 D CA 1.539 55.488 54.000 -0.084 0.000 0.836 10 D CB -0.573 40.202 40.800 -0.043 0.000 0.979 10 D HN 0.489 nan 8.370 nan 0.000 0.447 11 I N 1.637 122.180 120.570 -0.044 0.000 2.143 11 I HA -0.364 3.796 4.170 -0.018 0.000 0.245 11 I C 2.578 178.694 176.117 -0.003 0.000 1.068 11 I CA 2.063 63.372 61.300 0.014 0.000 1.326 11 I CB -1.644 36.415 38.000 0.098 0.000 1.028 11 I HN 0.212 nan 8.210 nan 0.000 0.412 12 N N -0.363 118.258 118.700 -0.131 0.000 2.007 12 N HA -0.283 4.447 4.740 -0.018 0.000 0.197 12 N C 2.109 177.582 175.510 -0.062 0.000 1.050 12 N CA 2.307 55.271 53.050 -0.144 0.000 0.856 12 N CB -1.246 36.942 38.487 -0.498 0.000 1.050 12 N HN 0.458 nan 8.380 nan 0.000 0.423 13 S N -0.246 115.397 115.700 -0.095 0.000 2.399 13 S HA 0.013 4.472 4.470 -0.018 0.000 0.231 13 S C 1.905 176.499 174.600 -0.009 0.000 1.022 13 S CA 1.055 59.229 58.200 -0.044 0.000 0.983 13 S CB -0.531 62.636 63.200 -0.055 0.000 0.803 13 S HN 0.550 nan 8.310 nan 0.000 0.480 14 I N 1.044 121.609 120.570 -0.009 0.000 2.493 14 I HA -0.084 4.075 4.170 -0.018 0.000 0.254 14 I C 2.529 178.668 176.117 0.037 0.000 1.160 14 I CA 1.240 62.546 61.300 0.010 0.000 1.445 14 I CB -0.319 37.685 38.000 0.006 0.000 1.086 14 I HN 0.390 nan 8.210 nan 0.000 0.433 15 L N -0.493 120.768 121.223 0.063 0.000 2.537 15 L HA 0.261 4.590 4.340 -0.018 0.000 0.224 15 L C 2.167 179.120 176.870 0.138 0.000 1.065 15 L CA 0.746 55.654 54.840 0.113 0.000 0.860 15 L CB -0.843 41.314 42.059 0.164 0.000 1.086 15 L HN 0.209 nan 8.230 nan 0.000 0.482 16 I N 0.863 121.496 120.570 0.104 0.000 2.623 16 I HA -0.147 4.013 4.170 -0.018 0.000 0.261 16 I C 1.538 177.718 176.117 0.105 0.000 1.204 16 I CA 1.405 62.768 61.300 0.104 0.000 1.444 16 I CB -0.001 38.036 38.000 0.062 0.000 1.094 16 I HN 0.438 nan 8.210 nan 0.000 0.451 17 G N 0.172 109.026 108.800 0.090 0.000 4.864 17 G HA2 0.238 4.187 3.960 -0.018 0.000 0.280 17 G HA3 0.238 4.187 3.960 -0.018 0.000 0.280 17 G C -0.158 174.787 174.900 0.075 0.000 1.239 17 G CA -0.364 44.784 45.100 0.080 0.000 0.951 17 G HN 0.184 nan 8.290 nan 0.000 0.583 18 Q N 0.905 120.768 119.800 0.104 0.000 2.286 18 Q HA 0.648 4.977 4.340 -0.018 0.000 0.169 18 Q C 0.434 176.447 176.000 0.022 0.000 1.082 18 Q CA -0.210 55.623 55.803 0.050 0.000 1.101 18 Q CB 0.662 29.419 28.738 0.032 0.000 1.877 18 Q HN 0.342 nan 8.270 nan 0.000 0.561 19 K N -1.304 119.049 120.400 -0.079 0.000 2.548 19 K HA 0.720 5.029 4.320 -0.018 0.000 0.282 19 K C -1.572 174.887 176.600 -0.236 0.000 1.006 19 K CA -0.627 55.605 56.287 -0.092 0.000 0.892 19 K CB 0.638 33.100 32.500 -0.063 0.000 1.499 19 K HN 0.703 nan 8.250 nan 0.000 0.433 20 V N -5.132 114.679 119.914 -0.172 0.000 2.934 20 V HA 0.655 4.765 4.120 -0.018 0.000 0.256 20 V C -0.078 175.951 176.094 -0.109 0.000 1.791 20 V CA -0.539 61.635 62.300 -0.209 0.000 0.927 20 V CB 0.101 31.694 31.823 -0.384 0.000 1.354 20 V HN 1.306 nan 8.190 nan 0.000 0.455 21 K N 1.237 121.580 120.400 -0.096 0.000 2.952 21 K HA 0.929 5.238 4.320 -0.018 0.000 0.323 21 K C 1.094 177.653 176.600 -0.068 0.000 1.003 21 K CA 0.857 57.108 56.287 -0.061 0.000 1.156 21 K CB -0.269 32.201 32.500 -0.050 0.000 1.339 21 K HN 2.308 nan 8.250 nan 0.000 0.516 33 A N -2.426 120.410 122.820 0.027 0.000 3.557 33 A HA 0.650 4.959 4.320 -0.018 0.000 0.077 33 A C 1.232 178.822 177.584 0.011 0.000 1.301 33 A CA 1.339 53.387 52.037 0.019 0.000 1.202 33 A CB -1.252 17.764 19.000 0.027 0.000 0.861 33 A HN 3.112 nan 8.150 nan 0.000 0.409 34 G N -0.985 107.822 108.800 0.011 0.000 2.368 34 G HA2 0.570 4.520 3.960 -0.018 0.000 0.303 34 G HA3 0.570 4.520 3.960 -0.018 0.000 0.303 34 G C -2.036 172.868 174.900 0.006 0.000 1.590 34 G CA 0.373 45.480 45.100 0.012 0.000 0.938 34 G HN 0.907 nan 8.290 nan 0.000 0.675 35 E N 1.302 121.533 120.200 0.052 0.000 2.409 35 E HA 0.478 4.818 4.350 -0.018 0.000 0.259 35 E C -1.451 175.271 176.600 0.203 0.000 0.932 35 E CA -1.706 54.775 56.400 0.136 0.000 0.809 35 E CB 2.521 32.299 29.700 0.130 0.000 1.341 35 E HN 0.241 nan 8.360 nan 0.000 0.405 36 P HA -0.170 nan 4.420 nan 0.000 0.222 36 P C 0.949 178.266 177.300 0.030 0.000 1.142 36 P CA 0.825 63.931 63.100 0.009 0.000 0.788 36 P CB 0.096 31.728 31.700 -0.113 0.000 0.767 37 F N 1.212 121.160 119.950 -0.003 0.000 2.225 37 F HA -0.167 4.349 4.527 -0.018 0.000 0.302 37 F C 2.632 178.474 175.800 0.070 0.000 1.068 37 F CA 1.417 59.441 58.000 0.040 0.000 1.327 37 F CB -1.152 37.886 39.000 0.064 0.000 1.043 37 F HN 0.081 nan 8.300 nan 0.000 0.506 38 E N 1.059 121.407 120.200 0.248 0.000 2.047 38 E HA -0.228 4.112 4.350 -0.018 0.000 0.191 38 E C 2.542 179.238 176.600 0.160 0.000 0.987 38 E CA 1.672 58.181 56.400 0.181 0.000 0.799 38 E CB -0.093 29.687 29.700 0.133 0.000 0.752 38 E HN 0.353 nan 8.360 nan 0.000 0.449 39 K N 1.008 121.485 120.400 0.129 0.000 2.281 39 K HA -0.099 4.210 4.320 -0.018 0.000 0.203 39 K C 1.977 178.660 176.600 0.138 0.000 1.046 39 K CA 1.492 57.865 56.287 0.143 0.000 0.938 39 K CB -0.941 31.613 32.500 0.091 0.000 0.737 39 K HN 0.214 nan 8.250 nan 0.000 0.458 40 L N -0.018 121.263 121.223 0.097 0.000 2.291 40 L HA -0.061 4.269 4.340 -0.018 0.000 0.214 40 L C 2.207 179.138 176.870 0.103 0.000 1.120 40 L CA 0.586 55.467 54.840 0.068 0.000 0.799 40 L CB -0.029 42.047 42.059 0.030 0.000 0.925 40 L HN 0.182 nan 8.230 nan 0.000 0.446 41 V N -1.608 118.398 119.914 0.154 0.000 2.992 41 V HA -0.212 3.898 4.120 -0.018 0.000 0.250 41 V C 2.049 178.257 176.094 0.190 0.000 1.090 41 V CA 0.804 63.201 62.300 0.162 0.000 1.101 41 V CB -0.429 31.505 31.823 0.185 0.000 0.743 41 V HN 0.379 nan 8.190 nan 0.000 0.468 42 Y N 1.515 121.852 120.300 0.062 0.000 2.128 42 Y HA -0.354 4.184 4.550 -0.019 0.000 0.284 42 Y C 2.667 178.581 175.900 0.024 0.000 1.154 42 Y CA 2.231 60.361 58.100 0.050 0.000 1.149 42 Y CB 0.210 38.705 38.460 0.058 0.000 0.976 42 Y HN 0.168 nan 8.280 nan 0.000 0.505 43 K N -0.085 120.266 120.400 -0.082 0.000 2.076 43 K HA -0.116 4.193 4.320 -0.018 0.000 0.204 43 K C 2.173 178.716 176.600 -0.095 0.000 1.051 43 K CA 1.462 57.634 56.287 -0.192 0.000 0.949 43 K CB -0.892 31.536 32.500 -0.121 0.000 0.726 43 K HN 0.318 nan 8.250 nan 0.000 0.443 44 F N 0.205 120.144 119.950 -0.018 0.000 2.184 44 F HA -0.111 4.405 4.527 -0.018 0.000 0.301 44 F C 1.760 177.554 175.800 -0.009 0.000 1.076 44 F CA 1.671 59.671 58.000 0.001 0.000 1.295 44 F CB -0.730 38.296 39.000 0.043 0.000 1.026 44 F HN 0.035 nan 8.300 nan 0.000 0.494 45 L N -1.480 119.740 121.223 -0.005 0.000 2.556 45 L HA 0.195 4.524 4.340 -0.018 0.000 0.226 45 L C 2.072 178.887 176.870 -0.091 0.000 1.089 45 L CA 0.858 55.692 54.840 -0.011 0.000 0.864 45 L CB -0.349 41.746 42.059 0.061 0.000 1.067 45 L HN 0.297 nan 8.230 nan 0.000 0.477 46 K N 0.031 120.322 120.400 -0.183 0.000 2.007 46 K HA -0.057 4.253 4.320 -0.018 0.000 0.206 46 K C 1.944 178.422 176.600 -0.202 0.000 1.047 46 K CA 1.246 57.352 56.287 -0.303 0.000 0.937 46 K CB 0.122 32.301 32.500 -0.535 0.000 0.718 46 K HN 0.132 nan 8.250 nan 0.000 0.438 47 E N -0.138 119.969 120.200 -0.156 0.000 1.998 47 E HA -0.197 4.142 4.350 -0.018 0.000 0.195 47 E C 2.245 178.790 176.600 -0.091 0.000 0.994 47 E CA 1.594 57.927 56.400 -0.111 0.000 0.835 47 E CB -1.289 28.360 29.700 -0.085 0.000 0.786 47 E HN 0.505 nan 8.360 nan 0.000 0.467 48 N N 1.804 120.462 118.700 -0.070 0.000 2.094 48 N HA -0.144 4.586 4.740 -0.018 0.000 0.191 48 N C 1.619 177.091 175.510 -0.063 0.000 1.023 48 N CA 1.606 54.624 53.050 -0.054 0.000 0.857 48 N CB -0.584 37.882 38.487 -0.035 0.000 1.013 48 N HN 0.045 nan 8.380 nan 0.000 0.426 49 L N 0.765 121.943 121.223 -0.075 0.000 2.843 49 L HA 0.458 4.788 4.340 -0.018 0.000 0.234 49 L C 0.882 177.670 176.870 -0.138 0.000 1.264 49 L CA -0.506 54.278 54.840 -0.093 0.000 1.052 49 L CB 0.273 42.292 42.059 -0.065 0.000 1.372 49 L HN 0.517 nan 8.230 nan 0.000 0.466 50 S N -0.282 115.334 115.700 -0.140 0.000 2.603 50 S HA 0.362 4.822 4.470 -0.018 0.000 0.268 50 S C 0.915 175.403 174.600 -0.186 0.000 1.317 50 S CA -0.022 58.076 58.200 -0.171 0.000 1.012 50 S CB 0.507 nan 63.200 nan 0.000 0.926 50 S HN 0.604 nan 8.310 nan 0.000 0.539 51 D N -1.278 118.982 120.400 -0.234 0.000 2.154 51 D HA -0.153 4.476 4.640 -0.018 0.000 0.165 51 D C 0.842 176.987 176.300 -0.259 0.000 1.405 51 D CA 1.867 55.739 54.000 -0.214 0.000 1.308 51 D CB -1.031 39.691 40.800 -0.129 0.000 1.265 51 D HN 0.400 nan 8.370 nan 0.000 0.498 52 L N 0.136 121.193 121.223 -0.277 0.000 2.349 52 L HA 0.221 4.550 4.340 -0.018 0.000 0.200 52 L C 1.085 177.824 176.870 -0.220 0.000 1.064 52 L CA 0.949 55.645 54.840 -0.241 0.000 0.821 52 L CB -0.615 41.257 42.059 -0.312 0.000 1.027 52 L HN -0.092 nan 8.230 nan 0.000 0.476 53 T N 1.238 115.649 114.554 -0.239 0.000 2.946 53 T HA 0.253 4.593 4.350 -0.018 0.000 0.311 53 T C -0.735 173.812 174.700 -0.254 0.000 1.063 53 T CA 0.669 62.708 62.100 -0.101 0.000 1.139 53 T CB 0.055 68.906 68.868 -0.030 0.000 0.994 53 T HN -0.156 nan 8.240 nan 0.000 0.547 54 F N 0.959 121.022 119.950 0.190 0.000 2.665 54 F HA 0.365 4.882 4.527 -0.017 0.000 0.308 54 F C -0.098 175.734 175.800 0.054 0.000 1.112 54 F CA -1.227 56.865 58.000 0.154 0.000 0.972 54 F CB 1.660 40.732 39.000 0.120 0.000 1.295 54 F HN 0.169 nan 8.300 nan 0.000 0.440 55 K N 1.923 122.450 120.400 0.211 0.000 2.143 55 K HA 0.209 4.519 4.320 -0.018 0.000 0.272 55 K C 0.834 177.495 176.600 0.101 0.000 1.001 55 K CA -0.189 56.120 56.287 0.036 0.000 0.915 55 K CB 1.641 34.170 32.500 0.048 0.000 1.047 55 K HN 0.874 nan 8.250 nan 0.000 0.458 56 Q N 2.472 122.339 119.800 0.112 0.000 2.029 56 Q HA -0.283 4.046 4.340 -0.018 0.000 0.209 56 Q C 1.717 177.769 176.000 0.086 0.000 0.999 56 Q CA 2.401 58.255 55.803 0.084 0.000 0.857 56 Q CB -0.289 28.467 28.738 0.031 0.000 0.926 56 Q HN 0.695 nan 8.270 nan 0.000 0.415 57 Y N 0.005 120.312 120.300 0.012 0.000 2.256 57 Y HA -0.167 4.371 4.550 -0.020 0.000 0.288 57 Y C 1.824 177.800 175.900 0.126 0.000 1.155 57 Y CA 1.649 59.774 58.100 0.042 0.000 1.203 57 Y CB -0.806 37.698 38.460 0.074 0.000 0.980 57 Y HN 0.257 nan 8.280 nan 0.000 0.530 58 E N -0.514 119.140 120.200 -0.909 0.000 2.051 58 E HA -0.271 4.068 4.350 -0.018 0.000 0.192 58 E C 2.076 178.529 176.600 -0.245 0.000 0.991 58 E CA 1.295 57.296 56.400 -0.664 0.000 0.799 58 E CB -0.572 28.877 29.700 -0.418 0.000 0.748 58 E HN 0.630 nan 8.360 nan 0.000 0.449 59 Y N 1.065 121.164 120.300 -0.336 0.000 2.224 59 Y HA -0.182 4.363 4.550 -0.008 0.000 0.289 59 Y C 1.804 177.416 175.900 -0.481 0.000 1.146 59 Y CA 1.474 59.211 58.100 -0.606 0.000 1.182 59 Y CB -0.109 38.016 38.460 -0.557 0.000 0.983 59 Y HN 0.049 nan 8.280 nan 0.000 0.524 60 L N -0.048 120.933 121.223 -0.402 0.000 2.027 60 L HA -0.251 4.078 4.340 -0.018 0.000 0.206 60 L C 2.192 178.653 176.870 -0.682 0.000 1.074 60 L CA 1.390 55.884 54.840 -0.577 0.000 0.745 60 L CB -0.675 41.240 42.059 -0.240 0.000 0.898 60 L HN 0.264 nan 8.230 nan 0.000 0.433 61 N N 0.096 118.662 118.700 -0.222 0.000 2.120 61 N HA -0.227 4.503 4.740 -0.018 0.000 0.188 61 N C 1.511 176.933 175.510 -0.148 0.000 1.024 61 N CA 1.692 54.733 53.050 -0.015 0.000 0.852 61 N CB -0.392 38.233 38.487 0.231 0.000 1.003 61 N HN 0.331 nan 8.380 nan 0.000 0.424 62 D N 0.404 120.647 120.400 -0.262 0.000 2.123 62 D HA -0.124 4.505 4.640 -0.018 0.000 0.196 62 D C 1.954 178.034 176.300 -0.368 0.000 0.992 62 D CA 0.516 54.367 54.000 -0.249 0.000 0.833 62 D CB -0.079 40.542 40.800 -0.298 0.000 0.954 62 D HN 0.067 nan 8.370 nan 0.000 0.455 63 L N -0.553 120.265 121.223 -0.674 0.000 2.056 63 L HA -0.054 4.275 4.340 -0.018 0.000 0.207 63 L C 1.696 178.362 176.870 -0.340 0.000 1.078 63 L CA 1.562 56.015 54.840 -0.645 0.000 0.749 63 L CB -0.624 40.828 42.059 -1.013 0.000 0.901 63 L HN 0.037 nan 8.230 nan 0.000 0.433 64 F N -1.400 118.191 119.950 -0.597 0.000 2.293 64 F HA -0.042 4.473 4.527 -0.019 0.000 0.297 64 F C 2.363 177.944 175.800 -0.365 0.000 1.089 64 F CA 0.944 58.514 58.000 -0.716 0.000 1.377 64 F CB -1.094 36.918 39.000 -1.646 0.000 1.051 64 F HN 0.167 nan 8.300 nan 0.000 0.511 65 M N 0.738 120.361 119.600 0.039 0.000 2.213 65 M HA -0.160 4.309 4.480 -0.018 0.000 0.263 65 M C 1.749 178.102 176.300 0.088 0.000 1.062 65 M CA 1.733 57.164 55.300 0.218 0.000 1.105 65 M CB -0.558 32.167 32.600 0.209 0.000 1.385 65 M HN -0.085 nan 8.290 nan 0.000 0.417 66 K N -0.309 120.093 120.400 0.003 0.000 2.504 66 K HA 0.032 4.342 4.320 -0.018 0.000 0.195 66 K C -0.056 176.541 176.600 -0.005 0.000 1.036 66 K CA 0.506 56.787 56.287 -0.010 0.000 0.984 66 K CB -0.135 32.335 32.500 -0.049 0.000 0.788 66 K HN 0.413 nan 8.250 nan 0.000 0.488 67 N N 0.920 119.619 118.700 -0.001 0.000 2.672 67 N HA 0.080 4.810 4.740 -0.018 0.000 0.295 67 N C -2.331 173.185 175.510 0.010 0.000 1.924 67 N CA -0.779 52.267 53.050 -0.007 0.000 0.851 67 N CB 1.277 39.745 38.487 -0.032 0.000 1.281 67 N HN 0.005 nan 8.380 nan 0.000 0.494 68 P HA -0.118 nan 4.420 nan 0.000 0.221 68 P C 1.092 178.418 177.300 0.043 0.000 1.145 68 P CA 0.908 64.059 63.100 0.085 0.000 0.795 68 P CB 0.426 32.178 31.700 0.086 0.000 0.775 69 A N -0.489 122.340 122.820 0.014 0.000 2.167 69 A HA 0.066 4.375 4.320 -0.018 0.000 0.214 69 A C 1.250 178.823 177.584 -0.018 0.000 1.151 69 A CA 0.342 52.379 52.037 -0.000 0.000 0.735 69 A CB -0.580 18.419 19.000 -0.003 0.000 0.802 69 A HN 0.059 nan 8.150 nan 0.000 0.467 70 I N 1.280 121.829 120.570 -0.034 0.000 2.301 70 I HA 0.352 4.511 4.170 -0.018 0.000 0.292 70 I C -0.666 175.389 176.117 -0.102 0.000 1.046 70 I CA -0.292 60.964 61.300 -0.073 0.000 1.282 70 I CB 0.221 38.164 38.000 -0.095 0.000 1.409 70 I HN 0.006 nan 8.210 nan 0.000 0.484 71 I N 3.968 124.485 120.570 -0.089 0.000 2.846 71 I HA 0.811 4.970 4.170 -0.018 0.000 0.307 71 I C 0.427 176.480 176.117 -0.108 0.000 1.053 71 I CA -0.212 61.038 61.300 -0.084 0.000 1.050 71 I CB 1.904 39.882 38.000 -0.038 0.000 1.239 71 I HN 0.750 nan 8.210 nan 0.000 0.439 72 G N 2.845 111.590 108.800 -0.091 0.000 2.705 72 G HA2 -0.138 3.811 3.960 -0.018 0.000 0.686 72 G HA3 -0.138 3.811 3.960 -0.018 0.000 0.686 72 G C 0.457 175.259 174.900 -0.163 0.000 1.285 72 G CA 0.035 45.085 45.100 -0.083 0.000 0.800 72 G HN 1.079 nan 8.290 nan 0.000 0.611 73 H N 0.236 119.169 119.070 -0.229 0.000 2.357 73 H HA -0.024 4.519 4.556 -0.021 0.000 0.301 73 H C 1.956 176.991 175.328 -0.489 0.000 1.082 73 H CA 1.952 57.746 56.048 -0.424 0.000 1.342 73 H CB -0.312 29.140 29.762 -0.515 0.000 1.389 73 H HN 0.774 nan 8.280 nan 0.000 0.511 74 E N 1.234 120.827 120.200 -1.013 0.000 2.049 74 E HA -0.138 4.202 4.350 -0.018 0.000 0.198 74 E C 2.585 179.065 176.600 -0.200 0.000 1.007 74 E CA 1.310 57.383 56.400 -0.545 0.000 0.809 74 E CB -0.144 29.260 29.700 -0.494 0.000 0.749 74 E HN 0.596 nan 8.360 nan 0.000 0.450 75 A N 1.249 123.949 122.820 -0.200 0.000 1.930 75 A HA -0.161 4.148 4.320 -0.018 0.000 0.217 75 A C 2.059 179.608 177.584 -0.059 0.000 1.175 75 A CA 1.239 53.215 52.037 -0.100 0.000 0.627 75 A CB -0.322 18.611 19.000 -0.112 0.000 0.815 75 A HN 0.071 nan 8.150 nan 0.000 0.443 76 R N -1.960 118.467 120.500 -0.121 0.000 2.115 76 R HA -0.047 4.283 4.340 -0.018 0.000 0.226 76 R C 1.856 178.346 176.300 0.316 0.000 1.100 76 R CA 1.118 57.148 56.100 -0.116 0.000 0.980 76 R CB -0.351 29.608 30.300 -0.569 0.000 0.875 76 R HN 0.556 nan 8.270 nan 0.000 0.445 77 Y N 1.607 122.018 120.300 0.185 0.000 2.224 77 Y HA -0.160 4.380 4.550 -0.017 0.000 0.289 77 Y C 1.859 177.970 175.900 0.352 0.000 1.146 77 Y CA 0.914 59.222 58.100 0.347 0.000 1.182 77 Y CB -0.241 38.312 38.460 0.156 0.000 0.983 77 Y HN -0.012 nan 8.280 nan 0.000 0.524 78 K N -0.067 120.529 120.400 0.327 0.000 2.211 78 K HA -0.102 4.207 4.320 -0.018 0.000 0.203 78 K C 1.868 178.576 176.600 0.179 0.000 1.050 78 K CA 0.774 57.183 56.287 0.204 0.000 0.945 78 K CB -0.350 32.214 32.500 0.106 0.000 0.732 78 K HN 0.293 nan 8.250 nan 0.000 0.451 79 L N 0.053 121.366 121.223 0.150 0.000 2.447 79 L HA -0.140 4.189 4.340 -0.018 0.000 0.225 79 L C 1.645 178.482 176.870 -0.056 0.000 1.148 79 L CA 0.912 55.760 54.840 0.012 0.000 0.808 79 L CB -0.428 41.600 42.059 -0.051 0.000 0.928 79 L HN 0.095 nan 8.230 nan 0.000 0.448 80 F N 0.037 120.031 119.950 0.072 0.000 2.367 80 F HA -0.013 4.505 4.527 -0.015 0.000 0.298 80 F C 2.025 177.840 175.800 0.025 0.000 1.094 80 F CA 0.743 58.760 58.000 0.028 0.000 1.409 80 F CB -0.969 38.007 39.000 -0.039 0.000 1.064 80 F HN 0.359 nan 8.300 nan 0.000 0.528 81 N N 0.427 119.246 118.700 0.198 0.000 2.708 81 N HA -0.205 4.525 4.740 -0.018 0.000 0.249 81 N C 0.243 175.816 175.510 0.104 0.000 1.097 81 N CA 0.824 53.950 53.050 0.125 0.000 0.710 81 N CB -1.914 36.637 38.487 0.106 0.000 1.032 81 N HN 0.314 nan 8.380 nan 0.000 0.551 82 S N -1.794 113.964 115.700 0.096 0.000 2.550 82 S HA 0.600 5.060 4.470 -0.018 0.000 0.274 82 S C -2.449 172.126 174.600 -0.042 0.000 1.110 82 S CA 0.153 58.368 58.200 0.025 0.000 1.013 82 S CB 1.693 64.900 63.200 0.013 0.000 1.152 82 S HN 0.063 nan 8.310 nan 0.000 0.450 83 P HA -0.079 nan 4.420 nan 0.000 0.215 83 P C 1.410 178.638 177.300 -0.121 0.000 1.153 83 P CA 1.521 64.564 63.100 -0.096 0.000 0.853 83 P CB 0.087 31.740 31.700 -0.078 0.000 0.788 84 T N -0.360 114.134 114.554 -0.101 0.000 2.737 84 T HA -0.116 4.223 4.350 -0.018 0.000 0.265 84 T C 1.699 176.269 174.700 -0.217 0.000 1.038 84 T CA 0.877 62.921 62.100 -0.094 0.000 1.144 84 T CB -0.969 67.891 68.868 -0.014 0.000 0.866 84 T HN -0.020 nan 8.240 nan 0.000 0.434 85 L N 1.007 122.061 121.223 -0.282 0.000 2.083 85 L HA 0.028 4.357 4.340 -0.018 0.000 0.209 85 L C 2.162 178.755 176.870 -0.463 0.000 1.083 85 L CA 1.308 55.898 54.840 -0.416 0.000 0.752 85 L CB -0.736 41.122 42.059 -0.336 0.000 0.899 85 L HN 0.181 nan 8.230 nan 0.000 0.433 86 L N -1.422 119.495 121.223 -0.510 0.000 2.017 86 L HA -0.218 4.111 4.340 -0.018 0.000 0.208 86 L C 2.323 178.784 176.870 -0.682 0.000 1.073 86 L CA 1.914 56.174 54.840 -0.966 0.000 0.745 86 L CB -0.957 40.656 42.059 -0.743 0.000 0.894 86 L HN 0.342 nan 8.230 nan 0.000 0.432 87 F N -0.569 119.064 119.950 -0.528 0.000 2.126 87 F HA -0.227 4.289 4.527 -0.018 0.000 0.299 87 F C 1.921 177.483 175.800 -0.397 0.000 1.096 87 F CA 1.639 59.392 58.000 -0.411 0.000 1.255 87 F CB -0.365 38.446 39.000 -0.315 0.000 0.997 87 F HN 0.097 nan 8.300 nan 0.000 0.479 88 L N -0.059 120.833 121.223 -0.553 0.000 2.072 88 L HA -0.103 4.226 4.340 -0.018 0.000 0.205 88 L C 2.163 178.714 176.870 -0.532 0.000 1.079 88 L CA 1.582 56.047 54.840 -0.624 0.000 0.752 88 L CB -1.092 40.608 42.059 -0.598 0.000 0.906 88 L HN 0.232 nan 8.230 nan 0.000 0.436 89 L N -1.890 119.045 121.223 -0.479 0.000 2.537 89 L HA 0.169 4.498 4.340 -0.018 0.000 0.224 89 L C 1.152 177.849 176.870 -0.289 0.000 1.065 89 L CA -0.020 54.627 54.840 -0.322 0.000 0.860 89 L CB -0.190 41.782 42.059 -0.146 0.000 1.086 89 L HN 0.185 nan 8.230 nan 0.000 0.482 90 S N 0.782 116.188 115.700 -0.489 0.000 2.572 90 S HA 0.273 4.732 4.470 -0.018 0.000 0.279 90 S C 0.397 174.855 174.600 -0.237 0.000 1.341 90 S CA -0.684 57.295 58.200 -0.368 0.000 1.043 90 S CB 1.137 63.906 63.200 -0.718 0.000 0.887 90 S HN 0.077 nan 8.310 nan 0.000 0.516 91 R N 1.223 121.653 120.500 -0.118 0.000 2.583 91 R HA 0.489 4.819 4.340 -0.018 0.000 0.268 91 R C 1.311 177.661 176.300 0.083 0.000 1.101 91 R CA -0.042 55.992 56.100 -0.110 0.000 1.180 91 R CB -0.089 30.063 30.300 -0.245 0.000 1.128 91 R HN 0.931 nan 8.270 nan 0.000 0.568 92 G N 0.565 109.414 108.800 0.082 0.000 2.647 92 G HA2 -0.050 3.899 3.960 -0.018 0.000 0.271 92 G HA3 -0.050 3.899 3.960 -0.018 0.000 0.271 92 G C 0.595 175.630 174.900 0.225 0.000 1.300 92 G CA -0.207 44.978 45.100 0.142 0.000 0.997 92 G HN 0.437 nan 8.290 nan 0.000 0.533 93 K N -0.002 120.478 120.400 0.134 0.000 2.002 93 K HA -0.058 4.251 4.320 -0.018 0.000 0.209 93 K C 2.949 179.496 176.600 -0.089 0.000 1.048 93 K CA 1.381 57.626 56.287 -0.070 0.000 0.930 93 K CB -0.298 32.021 32.500 -0.301 0.000 0.714 93 K HN 0.412 nan 8.250 nan 0.000 0.438 94 A N 1.710 124.502 122.820 -0.047 0.000 1.883 94 A HA -0.180 4.130 4.320 -0.018 0.000 0.217 94 A C 2.432 180.077 177.584 0.101 0.000 1.186 94 A CA 2.103 54.137 52.037 -0.004 0.000 0.624 94 A CB -0.947 18.058 19.000 0.008 0.000 0.822 94 A HN 0.356 nan 8.150 nan 0.000 0.444 95 A N -1.266 121.659 122.820 0.175 0.000 1.902 95 A HA -0.088 4.222 4.320 -0.018 0.000 0.217 95 A C 2.309 180.189 177.584 0.492 0.000 1.181 95 A CA 2.343 54.579 52.037 0.331 0.000 0.623 95 A CB -1.237 17.971 19.000 0.347 0.000 0.818 95 A HN 0.449 nan 8.150 nan 0.000 0.443 96 T N -0.660 114.158 114.554 0.440 0.000 2.777 96 T HA -0.107 4.232 4.350 -0.018 0.000 0.266 96 T C 1.888 176.729 174.700 0.235 0.000 1.040 96 T CA 1.634 64.030 62.100 0.494 0.000 1.141 96 T CB -0.187 68.933 68.868 0.420 0.000 0.868 96 T HN 0.700 nan 8.240 nan 0.000 0.444 97 E N 1.660 121.942 120.200 0.135 0.000 2.077 97 E HA -0.146 4.193 4.350 -0.018 0.000 0.193 97 E C 1.862 178.521 176.600 0.098 0.000 0.989 97 E CA 1.262 57.713 56.400 0.084 0.000 0.800 97 E CB -0.150 29.576 29.700 0.042 0.000 0.746 97 E HN 0.284 nan 8.360 nan 0.000 0.452 98 N N -0.210 118.563 118.700 0.122 0.000 2.512 98 N HA -0.071 4.658 4.740 -0.018 0.000 0.183 98 N C -0.421 175.138 175.510 0.081 0.000 1.073 98 N CA 0.347 53.451 53.050 0.089 0.000 0.911 98 N CB -0.392 38.145 38.487 0.084 0.000 0.964 98 N HN 0.265 nan 8.380 nan 0.000 0.447 99 W N 2.354 123.602 121.300 -0.088 0.000 2.193 99 W HA 0.064 4.705 4.660 -0.032 0.000 0.338 99 W C 0.400 176.827 176.519 -0.154 0.000 1.310 99 W CA 0.303 57.509 57.345 -0.231 0.000 1.243 99 W CB 0.556 29.803 29.460 -0.356 0.000 1.165 99 W HN -0.013 nan 8.180 nan 0.000 0.566 100 S N 5.844 121.058 115.700 -0.810 0.000 2.686 100 S HA 0.210 4.669 4.470 -0.018 0.000 0.223 100 S C 0.554 174.641 174.600 -0.855 0.000 0.885 100 S CA 0.094 57.932 58.200 -0.602 0.000 1.115 100 S CB -0.901 62.120 63.200 -0.298 0.000 1.459 100 S HN 0.825 nan 8.310 nan 0.000 0.444 101 I N -0.247 119.333 120.570 -1.649 0.000 4.237 101 I HA -0.418 3.741 4.170 -0.018 0.000 0.089 101 I C 1.466 177.260 176.117 -0.538 0.000 0.547 101 I CA 2.394 63.203 61.300 -0.818 0.000 1.130 101 I CB -1.027 36.810 38.000 -0.272 0.000 1.005 101 I HN 0.544 nan 8.210 nan 0.000 0.181 102 E N 0.205 120.138 120.200 -0.444 0.000 2.476 102 E HA 0.108 4.448 4.350 -0.018 0.000 0.196 102 E C 0.271 176.694 176.600 -0.296 0.000 1.029 102 E CA 0.105 56.337 56.400 -0.281 0.000 0.896 102 E CB 0.169 29.760 29.700 -0.182 0.000 1.012 102 E HN 0.440 nan 8.360 nan 0.000 0.475 103 N N 1.224 119.642 118.700 -0.470 0.000 2.791 103 N HA 0.095 4.825 4.740 -0.018 0.000 0.265 103 N C -1.108 174.050 175.510 -0.586 0.000 1.580 103 N CA -0.162 52.656 53.050 -0.387 0.000 0.809 103 N CB 0.318 38.618 38.487 -0.311 0.000 1.178 103 N HN -0.130 nan 8.380 nan 0.000 0.499 104 L N 1.469 122.458 121.223 -0.389 0.000 2.466 104 L HA 0.442 4.772 4.340 -0.018 0.000 0.257 104 L C 0.810 177.735 176.870 0.091 0.000 1.189 104 L CA -0.150 54.566 54.840 -0.208 0.000 0.813 104 L CB -0.237 41.855 42.059 0.056 0.000 1.118 104 L HN 0.306 nan 8.230 nan 0.000 0.471 105 F N 0.488 120.700 119.950 0.437 0.000 2.450 105 F HA 0.168 4.700 4.527 0.008 0.000 0.339 105 F C 0.983 177.014 175.800 0.386 0.000 1.146 105 F CA -0.198 58.036 58.000 0.389 0.000 1.267 105 F CB 0.715 39.965 39.000 0.416 0.000 1.178 105 F HN 0.445 nan 8.300 nan 0.000 0.585 106 E N 0.417 120.844 120.200 0.378 0.000 2.299 106 E HA 0.212 4.551 4.350 -0.018 0.000 0.265 106 E C -1.103 175.230 176.600 -0.444 0.000 0.911 106 E CA -1.049 55.321 56.400 -0.049 0.000 0.789 106 E CB 1.480 31.165 29.700 -0.025 0.000 1.246 106 E HN 0.510 nan 8.360 nan 0.000 0.427 107 E N 1.707 121.291 120.200 -1.026 0.000 2.608 107 E HA -0.075 4.264 4.350 -0.018 0.000 0.259 107 E C -0.356 176.065 176.600 -0.299 0.000 0.951 107 E CA 0.903 56.834 56.400 -0.781 0.000 0.945 107 E CB 0.553 29.915 29.700 -0.564 0.000 0.916 107 E HN 0.167 nan 8.360 nan 0.000 0.477 108 K N 1.802 122.097 120.400 -0.175 0.000 2.340 108 K HA 0.101 4.411 4.320 -0.018 0.000 0.244 108 K C 0.281 176.831 176.600 -0.083 0.000 0.973 108 K CA -0.494 55.732 56.287 -0.102 0.000 0.828 108 K CB 1.125 33.576 32.500 -0.082 0.000 1.226 108 K HN 0.228 nan 8.250 nan 0.000 0.437 109 Q N 0.382 120.142 119.800 -0.066 0.000 2.096 109 Q HA -0.031 4.299 4.340 -0.018 0.000 0.197 109 Q C 1.630 177.595 176.000 -0.057 0.000 0.964 109 Q CA 2.113 57.883 55.803 -0.055 0.000 0.838 109 Q CB -0.634 28.078 28.738 -0.043 0.000 0.906 109 Q HN 0.788 nan 8.270 nan 0.000 0.444 110 N N 1.359 120.020 118.700 -0.065 0.000 2.383 110 N HA -0.014 4.716 4.740 -0.018 0.000 0.192 110 N C -0.150 175.299 175.510 -0.100 0.000 1.141 110 N CA 0.159 53.162 53.050 -0.077 0.000 0.851 110 N CB -0.397 38.044 38.487 -0.076 0.000 0.976 110 N HN 0.146 nan 8.380 nan 0.000 0.465 111 D N 0.361 120.704 120.400 -0.094 0.000 2.493 111 D HA 0.009 4.638 4.640 -0.018 0.000 0.240 111 D C 1.080 177.312 176.300 -0.114 0.000 1.142 111 D CA 0.254 54.190 54.000 -0.108 0.000 0.872 111 D CB 1.134 41.893 40.800 -0.069 0.000 1.173 111 D HN 0.267 nan 8.370 nan 0.000 0.467 112 T N 1.621 116.079 114.554 -0.158 0.000 2.620 112 T HA -0.159 4.181 4.350 -0.018 0.000 0.267 112 T C 0.835 175.470 174.700 -0.109 0.000 1.044 112 T CA 1.614 63.616 62.100 -0.163 0.000 1.161 112 T CB 0.108 68.834 68.868 -0.236 0.000 0.862 112 T HN 0.575 nan 8.240 nan 0.000 0.438 113 A N 0.781 123.544 122.820 -0.095 0.000 2.331 113 A HA 0.508 4.817 4.320 -0.018 0.000 0.320 113 A C 0.479 178.048 177.584 -0.024 0.000 1.138 113 A CA -0.725 51.279 52.037 -0.055 0.000 0.790 113 A CB 0.987 19.950 19.000 -0.062 0.000 1.206 113 A HN 0.061 nan 8.150 nan 0.000 0.470 114 D N 0.912 121.309 120.400 -0.004 0.000 2.178 114 D HA -0.006 4.624 4.640 -0.018 0.000 0.201 114 D C 0.287 176.586 176.300 -0.002 0.000 0.980 114 D CA 1.860 55.862 54.000 0.003 0.000 0.842 114 D CB 0.064 40.881 40.800 0.028 0.000 0.948 114 D HN 0.590 nan 8.370 nan 0.000 0.472 115 I N -0.025 120.558 120.570 0.021 0.000 2.722 115 I HA 0.246 4.406 4.170 -0.018 0.000 0.295 115 I C -1.350 174.805 176.117 0.065 0.000 1.161 115 I CA -1.043 60.282 61.300 0.042 0.000 1.032 115 I CB 2.946 41.000 38.000 0.090 0.000 1.244 115 I HN -0.269 nan 8.210 nan 0.000 0.421 116 L N 6.583 127.868 121.223 0.104 0.000 2.356 116 L HA 0.576 4.906 4.340 -0.018 0.000 0.277 116 L C -1.548 175.429 176.870 0.179 0.000 0.996 116 L CA -0.394 54.507 54.840 0.102 0.000 0.822 116 L CB 1.562 43.644 42.059 0.038 0.000 1.256 116 L HN 0.349 nan 8.230 nan 0.000 0.413 117 L N 6.639 127.963 121.223 0.168 0.000 2.294 117 L HA 0.586 4.916 4.340 -0.018 0.000 0.283 117 L C -0.577 176.388 176.870 0.158 0.000 1.015 117 L CA -0.473 54.481 54.840 0.190 0.000 0.831 117 L CB 1.515 43.757 42.059 0.304 0.000 1.217 117 L HN 0.344 nan 8.230 nan 0.000 0.420 118 V N 2.525 122.473 119.914 0.056 0.000 2.715 118 V HA 0.905 5.015 4.120 -0.018 0.000 0.310 118 V C 0.234 176.235 176.094 -0.155 0.000 1.054 118 V CA -0.775 61.447 62.300 -0.130 0.000 0.928 118 V CB 1.677 33.349 31.823 -0.252 0.000 1.007 118 V HN 0.809 nan 8.190 nan 0.000 0.437 119 K N 1.844 122.173 120.400 -0.118 0.000 2.579 119 K HA 0.456 4.765 4.320 -0.018 0.000 0.283 119 K C -0.106 176.540 176.600 0.077 0.000 1.069 119 K CA -0.065 56.161 56.287 -0.102 0.000 0.977 119 K CB 0.064 32.307 32.500 -0.428 0.000 1.334 119 K HN 0.887 nan 8.250 nan 0.000 0.462 120 N N 1.439 120.159 118.700 0.034 0.000 2.756 120 N HA -0.276 4.453 4.740 -0.018 0.000 0.248 120 N C 0.887 176.462 175.510 0.110 0.000 1.062 120 N CA 1.403 54.498 53.050 0.075 0.000 0.696 120 N CB -1.053 37.492 38.487 0.097 0.000 0.946 120 N HN 2.133 nan 8.380 nan 0.000 0.548 121 Q N -2.687 117.141 119.800 0.048 0.000 2.342 121 Q HA -0.245 4.084 4.340 -0.018 0.000 0.196 121 Q C -0.229 175.872 176.000 0.169 0.000 0.629 121 Q CA 1.851 57.715 55.803 0.102 0.000 1.365 121 Q CB -2.320 26.520 28.738 0.171 0.000 1.406 121 Q HN 0.620 nan 8.270 nan 0.000 0.840 122 F N 0.403 120.326 119.950 -0.045 0.000 2.443 122 F HA 0.719 5.236 4.527 -0.017 0.000 0.335 122 F C -0.055 175.730 175.800 -0.025 0.000 1.104 122 F CA -1.865 56.190 58.000 0.092 0.000 1.013 122 F CB 1.286 40.378 39.000 0.153 0.000 1.136 122 F HN 0.211 nan 8.300 nan 0.000 0.470 123 Y N 2.570 122.486 120.300 -0.640 0.000 2.485 123 Y HA 0.424 4.962 4.550 -0.020 0.000 0.345 123 Y C -0.492 175.127 175.900 -0.469 0.000 0.998 123 Y CA -1.269 56.608 58.100 -0.373 0.000 1.059 123 Y CB 1.629 39.929 38.460 -0.267 0.000 1.234 123 Y HN 0.544 nan 8.280 nan 0.000 0.461 124 E N 2.518 122.727 120.200 0.015 0.000 2.437 124 E HA 0.358 4.697 4.350 -0.018 0.000 0.238 124 E C -1.759 174.856 176.600 0.025 0.000 0.969 124 E CA -0.730 55.681 56.400 0.018 0.000 0.759 124 E CB 0.490 30.273 29.700 0.137 0.000 1.283 124 E HN 0.553 nan 8.360 nan 0.000 0.416 125 L N 4.870 126.078 121.223 -0.025 0.000 2.600 125 L HA 0.133 4.463 4.340 -0.018 0.000 0.278 125 L C -0.412 176.398 176.870 -0.100 0.000 1.139 125 L CA 0.345 55.145 54.840 -0.068 0.000 0.933 125 L CB 0.078 42.072 42.059 -0.107 0.000 1.266 125 L HN 0.544 nan 8.230 nan 0.000 0.471 126 L N 3.741 124.944 121.223 -0.035 0.000 2.296 126 L HA 0.585 4.914 4.340 -0.018 0.000 0.286 126 L C -0.526 176.355 176.870 0.019 0.000 1.023 126 L CA 0.059 54.885 54.840 -0.023 0.000 0.812 126 L CB 1.151 43.253 42.059 0.072 0.000 1.223 126 L HN 0.406 nan 8.230 nan 0.000 0.421 127 D N 3.074 123.503 120.400 0.048 0.000 2.299 127 D HA 0.648 5.277 4.640 -0.018 0.000 0.243 127 D C -1.095 175.303 176.300 0.164 0.000 0.982 127 D CA -0.055 54.019 54.000 0.124 0.000 0.924 127 D CB 2.409 43.332 40.800 0.205 0.000 1.238 127 D HN 0.288 nan 8.370 nan 0.000 0.484 128 V N 2.243 122.236 119.914 0.132 0.000 2.482 128 V HA 0.353 4.462 4.120 -0.018 0.000 0.295 128 V C -0.353 175.806 176.094 0.108 0.000 1.026 128 V CA -0.884 61.501 62.300 0.142 0.000 0.856 128 V CB 1.552 33.464 31.823 0.148 0.000 1.001 128 V HN 0.333 nan 8.190 nan 0.000 0.424 129 K N 2.463 122.924 120.400 0.101 0.000 2.166 129 K HA 0.846 5.155 4.320 -0.018 0.000 0.245 129 K C -0.172 176.478 176.600 0.084 0.000 0.967 129 K CA -0.615 55.709 56.287 0.062 0.000 0.863 129 K CB 2.108 34.614 32.500 0.010 0.000 1.107 129 K HN 0.818 nan 8.250 nan 0.000 0.436 130 T N -1.367 113.240 114.554 0.089 0.000 2.971 130 T HA 0.666 5.005 4.350 -0.018 0.000 0.304 130 T C -0.351 174.459 174.700 0.184 0.000 1.038 130 T CA -1.045 61.127 62.100 0.119 0.000 1.007 130 T CB 1.795 70.725 68.868 0.102 0.000 1.055 130 T HN 0.757 nan 8.240 nan 0.000 0.451 139 S N 5.374 121.002 115.700 -0.120 0.000 2.552 139 S HA 0.327 4.787 4.470 -0.018 0.000 0.289 139 S C -2.136 172.298 174.600 -0.276 0.000 1.304 139 S CA -0.233 57.702 58.200 -0.441 0.000 1.063 139 S CB 0.260 63.253 63.200 -0.345 0.000 0.848 139 S HN 0.549 nan 8.310 nan 0.000 0.499 140 P HA 0.153 nan 4.420 nan 0.000 0.276 140 P C -0.805 176.340 177.300 -0.258 0.000 1.244 140 P CA -0.725 62.244 63.100 -0.219 0.000 0.801 140 P CB 0.503 32.089 31.700 -0.189 0.000 1.006 141 N N 1.300 119.886 118.700 -0.189 0.000 2.483 141 N HA 0.023 4.752 4.740 -0.018 0.000 0.264 141 N C 0.904 176.250 175.510 -0.273 0.000 1.197 141 N CA 0.009 52.941 53.050 -0.197 0.000 0.927 141 N CB 0.550 38.962 38.487 -0.125 0.000 1.065 141 N HN 0.478 nan 8.380 nan 0.000 0.461 142 I N 1.951 122.305 120.570 -0.360 0.000 3.565 142 I HA 0.431 4.591 4.170 -0.018 0.000 0.287 142 I C -0.020 175.952 176.117 -0.241 0.000 1.193 142 I CA 0.909 61.949 61.300 -0.432 0.000 1.402 142 I CB 0.638 38.096 38.000 -0.904 0.000 1.284 142 I HN 0.404 nan 8.210 nan 0.000 0.454 143 I N 0.351 120.813 120.570 -0.180 0.000 2.741 143 I HA 0.132 4.291 4.170 -0.018 0.000 0.288 143 I C -0.661 175.417 176.117 -0.064 0.000 1.482 143 I CA -0.607 60.637 61.300 -0.094 0.000 1.050 143 I CB 2.016 39.986 38.000 -0.050 0.000 1.388 143 I HN 0.032 nan 8.210 nan 0.000 0.428 144 S N 4.335 120.009 115.700 -0.044 0.000 2.544 144 S HA 0.179 4.639 4.470 -0.018 0.000 0.290 144 S C 1.306 175.921 174.600 0.025 0.000 1.276 144 S CA 0.490 58.688 58.200 -0.004 0.000 1.075 144 S CB 1.187 64.405 63.200 0.031 0.000 0.849 144 S HN 0.724 nan 8.310 nan 0.000 0.494 145 A N 5.409 128.261 122.820 0.053 0.000 2.019 145 A HA -0.053 4.256 4.320 -0.018 0.000 0.219 145 A C 1.777 179.397 177.584 0.059 0.000 1.164 145 A CA 1.474 53.605 52.037 0.157 0.000 0.644 145 A CB -0.858 18.260 19.000 0.196 0.000 0.805 145 A HN 1.040 nan 8.150 nan 0.000 0.449 146 Y N 0.597 120.888 120.300 -0.015 0.000 2.220 146 Y HA -0.085 4.455 4.550 -0.017 0.000 0.291 146 Y C 2.219 178.067 175.900 -0.086 0.000 1.129 146 Y CA 1.832 59.871 58.100 -0.102 0.000 1.161 146 Y CB -0.346 38.194 38.460 0.134 0.000 0.997 146 Y HN 0.352 nan 8.280 nan 0.000 0.522 147 K N -0.433 119.912 120.400 -0.092 0.000 2.148 147 K HA -0.119 4.190 4.320 -0.018 0.000 0.204 147 K C 1.990 178.564 176.600 -0.044 0.000 1.050 147 K CA 0.979 57.216 56.287 -0.083 0.000 0.942 147 K CB -0.281 32.200 32.500 -0.032 0.000 0.724 147 K HN 0.314 nan 8.250 nan 0.000 0.446 148 L N 1.010 122.182 121.223 -0.085 0.000 2.156 148 L HA -0.013 4.316 4.340 -0.018 0.000 0.208 148 L C 2.196 178.995 176.870 -0.117 0.000 1.095 148 L CA 1.908 56.668 54.840 -0.133 0.000 0.770 148 L CB -1.123 40.742 42.059 -0.325 0.000 0.914 148 L HN 0.280 nan 8.230 nan 0.000 0.439 149 A N -0.885 121.855 122.820 -0.133 0.000 1.897 149 A HA -0.215 4.095 4.320 -0.018 0.000 0.215 149 A C 2.097 179.597 177.584 -0.141 0.000 1.181 149 A CA 1.237 53.206 52.037 -0.114 0.000 0.620 149 A CB -0.359 18.255 19.000 -0.643 0.000 0.821 149 A HN 0.556 nan 8.150 nan 0.000 0.443 150 Q N -0.740 118.882 119.800 -0.295 0.000 2.124 150 Q HA -0.121 4.209 4.340 -0.018 0.000 0.202 150 Q C 2.121 177.896 176.000 -0.374 0.000 0.977 150 Q CA 1.854 57.401 55.803 -0.425 0.000 0.850 150 Q CB -0.353 27.987 28.738 -0.663 0.000 0.901 150 Q HN 0.690 nan 8.270 nan 0.000 0.429 151 T N 0.142 114.623 114.554 -0.122 0.000 2.737 151 T HA -0.162 4.178 4.350 -0.018 0.000 0.265 151 T C 2.052 176.783 174.700 0.051 0.000 1.038 151 T CA 1.196 63.316 62.100 0.033 0.000 1.144 151 T CB -0.394 68.593 68.868 0.199 0.000 0.866 151 T HN 0.380 nan 8.240 nan 0.000 0.434 152 C N 1.732 121.085 119.300 0.088 0.000 2.425 152 C HA 0.126 4.575 4.460 -0.018 0.000 0.277 152 C C 3.251 178.293 174.990 0.086 0.000 1.280 152 C CA 0.244 59.349 59.018 0.145 0.000 1.744 152 C CB -1.457 26.439 27.740 0.260 0.000 1.989 152 C HN 0.656 nan 8.230 nan 0.000 0.491 153 A N 0.585 123.413 122.820 0.014 0.000 1.933 153 A HA -0.191 4.119 4.320 -0.018 0.000 0.218 153 A C 2.159 179.711 177.584 -0.054 0.000 1.175 153 A CA 1.560 53.591 52.037 -0.011 0.000 0.628 153 A CB -0.403 18.567 19.000 -0.050 0.000 0.814 153 A HN 0.704 nan 8.150 nan 0.000 0.444 154 K N -0.932 119.395 120.400 -0.121 0.000 2.097 154 K HA -0.021 4.288 4.320 -0.018 0.000 0.205 154 K C 2.080 178.625 176.600 -0.092 0.000 1.050 154 K CA 1.476 57.680 56.287 -0.138 0.000 0.938 154 K CB -0.277 32.092 32.500 -0.218 0.000 0.718 154 K HN 0.499 nan 8.250 nan 0.000 0.442 155 M N 0.562 120.132 119.600 -0.051 0.000 2.065 155 M HA -0.202 4.268 4.480 -0.018 0.000 0.259 155 M C 2.210 178.367 176.300 -0.237 0.000 1.069 155 M CA 1.763 56.973 55.300 -0.149 0.000 1.110 155 M CB -0.467 32.108 32.600 -0.042 0.000 1.328 155 M HN 0.095 nan 8.290 nan 0.000 0.405 156 I N 0.104 120.701 120.570 0.046 0.000 2.179 156 I HA -0.298 3.862 4.170 -0.018 0.000 0.242 156 I C 1.866 178.015 176.117 0.055 0.000 1.088 156 I CA 1.175 62.584 61.300 0.181 0.000 1.357 156 I CB -0.604 37.521 38.000 0.208 0.000 1.051 156 I HN 0.252 nan 8.210 nan 0.000 0.409 157 D N 0.815 121.215 120.400 -0.001 0.000 2.144 157 D HA -0.140 4.489 4.640 -0.018 0.000 0.199 157 D C 1.551 177.825 176.300 -0.043 0.000 0.984 157 D CA 1.194 55.184 54.000 -0.017 0.000 0.834 157 D CB -0.327 40.451 40.800 -0.038 0.000 0.955 157 D HN 0.379 nan 8.370 nan 0.000 0.465 158 N N -0.160 118.483 118.700 -0.095 0.000 2.236 158 N HA -0.032 4.697 4.740 -0.018 0.000 0.196 158 N C -0.350 175.054 175.510 -0.176 0.000 1.114 158 N CA 0.078 53.062 53.050 -0.109 0.000 0.859 158 N CB 0.962 39.387 38.487 -0.103 0.000 0.982 158 N HN -0.134 nan 8.380 nan 0.000 0.493 159 K N 1.114 121.348 120.400 -0.278 0.000 3.150 159 K HA -0.163 4.147 4.320 -0.018 0.000 0.267 159 K C -0.637 175.553 176.600 -0.684 0.000 1.028 159 K CA 0.689 56.706 56.287 -0.450 0.000 0.753 159 K CB -2.558 29.896 32.500 -0.077 0.000 1.288 159 K HN 0.573 nan 8.250 nan 0.000 0.473 160 E N -0.303 119.363 120.200 -0.891 0.000 2.173 160 E HA 0.376 4.715 4.350 -0.018 0.000 0.249 160 E C -0.148 176.037 176.600 -0.691 0.000 0.923 160 E CA -0.425 55.645 56.400 -0.549 0.000 0.754 160 E CB 0.304 29.869 29.700 -0.225 0.000 1.177 160 E HN 0.382 nan 8.360 nan 0.000 0.430 161 F N 1.183 121.102 119.950 -0.052 0.000 2.661 161 F HA 0.127 4.645 4.527 -0.016 0.000 0.306 161 F C 0.826 176.556 175.800 -0.117 0.000 1.094 161 F CA -0.450 57.471 58.000 -0.132 0.000 1.254 161 F CB 0.607 39.554 39.000 -0.088 0.000 1.040 161 F HN 0.268 nan 8.300 nan 0.000 0.562 162 D N -0.261 120.184 120.400 0.075 0.000 2.760 162 D HA 0.094 4.724 4.640 -0.018 0.000 0.314 162 D C 1.099 177.597 176.300 0.330 0.000 1.464 162 D CA 0.116 54.214 54.000 0.163 0.000 0.797 162 D CB -0.169 40.701 40.800 0.118 0.000 1.149 162 D HN 0.264 nan 8.370 nan 0.000 0.455 163 L N 0.215 121.556 121.223 0.196 0.000 2.316 163 L HA 0.360 4.689 4.340 -0.018 0.000 0.207 163 L C -0.287 176.660 176.870 0.129 0.000 1.070 163 L CA 0.972 55.983 54.840 0.285 0.000 0.820 163 L CB -0.044 42.184 42.059 0.281 0.000 0.992 163 L HN 0.141 nan 8.230 nan 0.000 0.466 164 F N -3.012 116.844 119.950 -0.156 0.000 2.741 164 F HA 0.726 5.243 4.527 -0.016 0.000 0.313 164 F C -1.716 174.030 175.800 -0.089 0.000 1.153 164 F CA -1.286 56.471 58.000 -0.404 0.000 0.931 164 F CB 0.622 39.488 39.000 -0.223 0.000 1.335 164 F HN -0.324 nan 8.300 nan 0.000 0.460 165 D N 1.178 121.610 120.400 0.054 0.000 2.756 165 D HA 0.528 5.158 4.640 -0.018 0.000 0.226 165 D C -1.383 174.917 176.300 0.000 0.000 1.186 165 D CA -0.118 53.964 54.000 0.136 0.000 0.845 165 D CB 2.945 43.806 40.800 0.101 0.000 1.610 165 D HN 0.506 nan 8.370 nan 0.000 0.465 166 I N 2.658 123.017 120.570 -0.350 0.000 2.359 166 I HA 0.255 4.415 4.170 -0.018 0.000 0.284 166 I C -0.034 175.558 176.117 -0.875 0.000 1.018 166 I CA -0.458 60.535 61.300 -0.511 0.000 1.173 166 I CB 0.491 38.183 38.000 -0.514 0.000 1.326 166 I HN 0.067 nan 8.210 nan 0.000 0.462 167 N N 5.227 123.456 118.700 -0.784 0.000 2.525 167 N HA 0.590 5.320 4.740 -0.018 0.000 0.288 167 N C -1.262 173.577 175.510 -1.119 0.000 1.242 167 N CA -0.603 51.894 53.050 -0.923 0.000 0.905 167 N CB 1.549 39.805 38.487 -0.384 0.000 1.258 167 N HN 0.216 nan 8.380 nan 0.000 0.551 168 Y N -0.492 119.680 120.300 -0.213 0.000 2.534 168 Y HA 0.503 5.043 4.550 -0.018 0.000 0.345 168 Y C -0.579 175.321 175.900 -0.000 0.000 1.031 168 Y CA -0.741 57.314 58.100 -0.075 0.000 1.022 168 Y CB 1.923 40.352 38.460 -0.052 0.000 1.292 168 Y HN 0.190 nan 8.280 nan 0.000 0.459 169 L N 2.740 124.114 121.223 0.252 0.000 2.372 169 L HA 0.537 4.866 4.340 -0.018 0.000 0.274 169 L C -0.876 176.128 176.870 0.222 0.000 0.988 169 L CA -0.421 54.580 54.840 0.268 0.000 0.833 169 L CB 1.616 43.840 42.059 0.276 0.000 1.236 169 L HN 0.816 nan 8.230 nan 0.000 0.410 170 E N 3.270 123.594 120.200 0.208 0.000 2.212 170 E HA 0.674 5.014 4.350 -0.018 0.000 0.270 170 E C -1.454 175.249 176.600 0.171 0.000 0.956 170 E CA -0.745 55.755 56.400 0.167 0.000 0.825 170 E CB 2.281 32.067 29.700 0.143 0.000 1.167 170 E HN 0.406 nan 8.360 nan 0.000 0.400 171 V N 0.277 120.263 119.914 0.120 0.000 2.777 171 V HA 0.497 4.606 4.120 -0.018 0.000 0.306 171 V C -1.206 174.892 176.094 0.007 0.000 1.112 171 V CA -1.037 61.321 62.300 0.097 0.000 0.917 171 V CB 1.832 33.736 31.823 0.136 0.000 1.018 171 V HN 0.575 nan 8.190 nan 0.000 0.426 172 D N 4.957 125.358 120.400 0.001 0.000 2.217 172 D HA 0.585 5.214 4.640 -0.018 0.000 0.248 172 D C -0.661 175.627 176.300 -0.019 0.000 1.008 172 D CA 0.092 54.036 54.000 -0.094 0.000 0.914 172 D CB 2.271 43.010 40.800 -0.102 0.000 1.182 172 D HN 0.854 nan 8.370 nan 0.000 0.451 173 W N -1.672 119.531 121.300 -0.162 0.000 3.029 173 W HA 0.641 5.291 4.660 -0.017 0.000 0.339 173 W C -0.809 175.697 176.519 -0.021 0.000 1.198 173 W CA -1.020 56.272 57.345 -0.089 0.000 1.148 173 W CB 0.478 29.833 29.460 -0.175 0.000 1.451 173 W HN 0.371 nan 8.180 nan 0.000 0.564 174 E N 1.679 122.094 120.200 0.359 0.000 2.234 174 E HA 0.506 4.845 4.350 -0.018 0.000 0.266 174 E C -1.649 175.170 176.600 0.364 0.000 0.877 174 E CA -1.234 55.298 56.400 0.220 0.000 0.758 174 E CB 2.429 32.196 29.700 0.112 0.000 1.170 174 E HN 0.548 nan 8.360 nan 0.000 0.415 175 L N 2.274 123.701 121.223 0.340 0.000 2.485 175 L HA 0.310 4.640 4.340 -0.018 0.000 0.279 175 L C -0.532 176.440 176.870 0.170 0.000 1.124 175 L CA -0.058 54.964 54.840 0.305 0.000 0.888 175 L CB 0.037 42.272 42.059 0.293 0.000 1.217 175 L HN 0.571 nan 8.230 nan 0.000 0.464 176 N N 4.540 123.327 118.700 0.145 0.000 2.839 176 N HA 0.542 5.271 4.740 -0.018 0.000 0.314 176 N C 0.580 176.134 175.510 0.073 0.000 1.449 176 N CA 0.529 53.637 53.050 0.096 0.000 1.050 176 N CB 0.845 39.385 38.487 0.089 0.000 1.364 176 N HN 0.879 nan 8.380 nan 0.000 0.512 177 G N 1.189 110.032 108.800 0.073 0.000 2.947 177 G HA2 -0.304 3.646 3.960 -0.018 0.000 0.251 177 G HA3 -0.304 3.646 3.960 -0.018 0.000 0.251 177 G C 0.314 175.244 174.900 0.050 0.000 1.481 177 G CA -0.152 44.980 45.100 0.054 0.000 1.006 177 G HN 0.366 nan 8.290 nan 0.000 0.561 178 E N 1.555 121.776 120.200 0.034 0.000 2.451 178 E HA 0.446 4.785 4.350 -0.018 0.000 0.194 178 E C 0.061 176.668 176.600 0.012 0.000 1.027 178 E CA 0.530 56.942 56.400 0.020 0.000 0.914 178 E CB 0.038 29.745 29.700 0.011 0.000 1.054 178 E HN 0.405 nan 8.360 nan 0.000 0.461 179 D N -1.252 119.165 120.400 0.029 0.000 2.497 179 D HA 0.520 5.149 4.640 -0.018 0.000 0.243 179 D C -1.198 175.138 176.300 0.059 0.000 1.039 179 D CA -0.596 53.419 54.000 0.026 0.000 1.052 179 D CB 1.222 42.043 40.800 0.034 0.000 1.344 179 D HN -0.018 nan 8.370 nan 0.000 0.553 180 L N 1.419 122.683 121.223 0.069 0.000 2.482 180 L HA 0.476 4.806 4.340 -0.018 0.000 0.269 180 L C -1.147 175.891 176.870 0.280 0.000 0.967 180 L CA -1.016 53.927 54.840 0.172 0.000 0.851 180 L CB 1.870 43.925 42.059 -0.007 0.000 1.242 180 L HN 0.121 nan 8.230 nan 0.000 0.404 181 V N 3.043 123.152 119.914 0.325 0.000 2.435 181 V HA 0.386 4.496 4.120 -0.018 0.000 0.290 181 V C 0.010 176.331 176.094 0.379 0.000 1.030 181 V CA -0.500 61.976 62.300 0.293 0.000 0.881 181 V CB 1.838 33.770 31.823 0.181 0.000 0.983 181 V HN 0.975 nan 8.190 nan 0.000 0.445 182 C N 5.860 125.407 119.300 0.411 0.000 2.662 182 C HA 0.444 4.894 4.460 -0.018 0.000 0.420 182 C C 1.395 176.510 174.990 0.207 0.000 1.314 182 C CA 0.366 59.609 59.018 0.375 0.000 1.963 182 C CB 0.304 28.300 27.740 0.427 0.000 2.686 182 C HN 0.829 nan 8.230 nan 0.000 0.609 183 V N 3.885 123.886 119.914 0.145 0.000 3.219 183 V HA 0.305 4.415 4.120 -0.018 0.000 0.240 183 V C 0.763 176.900 176.094 0.071 0.000 1.222 183 V CA 1.002 63.353 62.300 0.086 0.000 1.181 183 V CB 0.056 31.904 31.823 0.041 0.000 0.941 183 V HN 0.950 nan 8.190 nan 0.000 0.471 184 S N -0.953 114.794 115.700 0.079 0.000 2.683 184 S HA 0.574 5.033 4.470 -0.018 0.000 0.269 184 S C -0.842 173.828 174.600 0.117 0.000 1.165 184 S CA 0.305 58.554 58.200 0.083 0.000 0.840 184 S CB 1.670 64.906 63.200 0.059 0.000 1.169 184 S HN 0.566 nan 8.310 nan 0.000 0.490 185 T N -0.754 113.891 114.554 0.152 0.000 2.831 185 T HA 0.894 5.233 4.350 -0.018 0.000 0.287 185 T C -1.130 173.731 174.700 0.268 0.000 1.070 185 T CA -0.606 61.636 62.100 0.236 0.000 1.010 185 T CB 1.477 70.550 68.868 0.343 0.000 1.264 185 T HN 0.729 nan 8.240 nan 0.000 0.532 186 S N 0.160 116.039 115.700 0.299 0.000 2.563 186 S HA 0.608 5.068 4.470 -0.018 0.000 0.279 186 S C -1.981 172.714 174.600 0.158 0.000 1.155 186 S CA -0.812 57.522 58.200 0.224 0.000 0.928 186 S CB 1.230 64.520 63.200 0.150 0.000 1.107 186 S HN 0.799 nan 8.310 nan 0.000 0.462 187 F N 2.718 122.555 119.950 -0.189 0.000 2.529 187 F HA 0.848 5.364 4.527 -0.018 0.000 0.320 187 F C -0.470 175.244 175.800 -0.143 0.000 1.118 187 F CA -0.226 57.568 58.000 -0.344 0.000 0.915 187 F CB 1.060 39.465 39.000 -0.992 0.000 1.161 187 F HN 0.792 nan 8.300 nan 0.000 0.445 188 A N 4.439 126.789 122.820 -0.784 0.000 2.566 188 A HA 0.778 5.087 4.320 -0.018 0.000 0.292 188 A C -1.645 175.521 177.584 -0.697 0.000 1.112 188 A CA -0.788 50.931 52.037 -0.530 0.000 0.707 188 A CB 1.620 20.555 19.000 -0.107 0.000 1.302 188 A HN 0.723 nan 8.150 nan 0.000 0.409 189 E N 0.955 120.900 120.200 -0.423 0.000 2.279 189 E HA 0.273 4.612 4.350 -0.018 0.000 0.252 189 E C 0.264 176.691 176.600 -0.287 0.000 0.894 189 E CA -0.726 55.424 56.400 -0.417 0.000 0.785 189 E CB 1.869 31.384 29.700 -0.309 0.000 1.237 189 E HN 0.581 nan 8.360 nan 0.000 0.418 190 L N 3.120 124.136 121.223 -0.345 0.000 2.010 190 L HA -0.231 4.099 4.340 -0.018 0.000 0.219 190 L C 1.260 177.826 176.870 -0.506 0.000 1.077 190 L CA 2.061 56.714 54.840 -0.312 0.000 0.773 190 L CB -0.397 41.329 42.059 -0.554 0.000 0.892 190 L HN 0.633 nan 8.230 nan 0.000 0.436 191 F N -0.887 118.708 119.950 -0.593 0.000 2.802 191 F HA -0.015 4.501 4.527 -0.018 0.000 0.302 191 F C 1.830 177.383 175.800 -0.411 0.000 1.211 191 F CA 0.079 57.438 58.000 -1.067 0.000 1.431 191 F CB -0.321 38.084 39.000 -0.991 0.000 1.114 191 F HN 0.105 nan 8.300 nan 0.000 0.567 192 K N -0.128 120.287 120.400 0.026 0.000 2.373 192 K HA 0.089 4.399 4.320 -0.018 0.000 0.200 192 K C 0.705 177.496 176.600 0.319 0.000 1.054 192 K CA 0.046 56.463 56.287 0.217 0.000 1.065 192 K CB 0.546 33.101 32.500 0.092 0.000 0.886 192 K HN 0.114 nan 8.250 nan 0.000 0.546 193 S N 0.961 116.846 115.700 0.308 0.000 2.541 193 S HA 0.234 4.694 4.470 -0.018 0.000 0.283 193 S C -0.248 174.530 174.600 0.295 0.000 1.196 193 S CA -0.893 57.459 58.200 0.253 0.000 1.062 193 S CB 1.854 65.103 63.200 0.081 0.000 1.009 193 S HN 0.045 nan 8.310 nan 0.000 0.502 194 E N 2.809 123.121 120.200 0.186 0.000 2.415 194 E HA 0.208 4.548 4.350 -0.018 0.000 0.260 194 E C -1.889 174.618 176.600 -0.154 0.000 1.016 194 E CA -1.729 54.719 56.400 0.080 0.000 0.924 194 E CB 0.482 30.237 29.700 0.091 0.000 0.961 194 E HN 0.370 nan 8.360 nan 0.000 0.459 195 P HA -0.241 nan 4.420 nan 0.000 0.216 195 P C 0.987 178.049 177.300 -0.396 0.000 1.157 195 P CA 2.105 64.902 63.100 -0.505 0.000 0.880 195 P CB -0.006 31.239 31.700 -0.758 0.000 0.791 196 S N -1.112 114.292 115.700 -0.493 0.000 2.500 196 S HA -0.145 4.315 4.470 -0.018 0.000 0.239 196 S C 1.656 175.904 174.600 -0.587 0.000 0.989 196 S CA 0.947 58.637 58.200 -0.850 0.000 0.951 196 S CB -0.913 62.055 63.200 -0.387 0.000 0.759 196 S HN 0.153 nan 8.310 nan 0.000 0.523 197 E N 0.554 120.591 120.200 -0.273 0.000 2.299 197 E HA 0.170 4.509 4.350 -0.018 0.000 0.193 197 E C -0.121 176.482 176.600 0.004 0.000 0.998 197 E CA 0.013 56.354 56.400 -0.100 0.000 0.851 197 E CB -0.245 29.419 29.700 -0.060 0.000 0.795 197 E HN 0.455 nan 8.360 nan 0.000 0.492 198 L N 1.843 123.092 121.223 0.043 0.000 2.534 198 L HA -0.041 4.289 4.340 -0.018 0.000 0.271 198 L C 0.103 177.200 176.870 0.378 0.000 1.178 198 L CA 0.444 55.432 54.840 0.247 0.000 0.907 198 L CB -0.623 41.659 42.059 0.372 0.000 1.164 198 L HN 0.023 nan 8.230 nan 0.000 0.482 199 Y N 4.778 125.209 120.300 0.219 0.000 2.336 199 Y HA 0.541 5.081 4.550 -0.018 0.000 0.335 199 Y C -0.033 175.933 175.900 0.109 0.000 1.046 199 Y CA -0.487 57.715 58.100 0.171 0.000 1.198 199 Y CB 0.591 39.127 38.460 0.127 0.000 1.182 199 Y HN 0.429 nan 8.280 nan 0.000 0.502 200 I N 6.826 126.976 120.570 -0.701 0.000 2.355 200 I HA 0.161 4.320 4.170 -0.018 0.000 0.288 200 I C -0.443 174.999 176.117 -1.125 0.000 0.999 200 I CA -0.744 60.079 61.300 -0.795 0.000 1.163 200 I CB 1.146 38.681 38.000 -0.776 0.000 1.316 200 I HN 0.639 nan 8.210 nan 0.000 0.454 201 N N 6.275 124.495 118.700 -0.800 0.000 2.602 201 N HA 0.091 4.820 4.740 -0.018 0.000 0.238 201 N C 0.481 175.828 175.510 -0.271 0.000 1.084 201 N CA -0.199 52.596 53.050 -0.425 0.000 0.952 201 N CB 0.442 38.854 38.487 -0.125 0.000 1.244 201 N HN 0.544 nan 8.380 nan 0.000 0.512 202 W N 2.740 123.979 121.300 -0.101 0.000 2.338 202 W HA -0.147 4.502 4.660 -0.017 0.000 0.304 202 W C 2.251 178.767 176.519 -0.006 0.000 1.212 202 W CA 1.293 58.612 57.345 -0.044 0.000 1.264 202 W CB -0.335 29.099 29.460 -0.043 0.000 1.142 202 W HN 0.621 nan 8.180 nan 0.000 0.512 203 A N 0.445 123.401 122.820 0.227 0.000 1.933 203 A HA 0.075 4.385 4.320 -0.018 0.000 0.218 203 A C 1.734 179.371 177.584 0.088 0.000 1.175 203 A CA 1.465 53.592 52.037 0.150 0.000 0.628 203 A CB -1.144 17.939 19.000 0.138 0.000 0.814 203 A HN 0.128 nan 8.150 nan 0.000 0.444 204 A N -0.826 122.027 122.820 0.055 0.000 3.077 204 A HA 0.522 4.832 4.320 -0.018 0.000 0.255 204 A C 1.101 178.684 177.584 -0.001 0.000 1.728 204 A CA 0.602 52.651 52.037 0.019 0.000 1.383 204 A CB -1.801 17.202 19.000 0.004 0.000 1.097 204 A HN 2.046 nan 8.150 nan 0.000 0.634 205 A N 0.553 123.390 122.820 0.028 0.000 2.704 205 A HA -0.236 4.074 4.320 -0.018 0.000 0.299 205 A C 1.143 178.728 177.584 0.002 0.000 1.507 205 A CA 1.193 53.248 52.037 0.030 0.000 0.776 205 A CB -2.467 16.543 19.000 0.017 0.000 1.027 205 A HN 1.702 nan 8.150 nan 0.000 0.475 206 M N -2.851 116.728 119.600 -0.034 0.000 2.703 206 M HA -0.237 4.233 4.480 -0.018 0.000 0.186 206 M C 0.207 176.372 176.300 -0.224 0.000 0.582 206 M CA 1.583 56.757 55.300 -0.210 0.000 0.578 206 M CB -1.316 31.241 32.600 -0.070 0.000 2.115 206 M HN 0.742 nan 8.290 nan 0.000 0.611 207 Q N 0.866 120.567 119.800 -0.164 0.000 2.288 207 Q HA 0.476 4.806 4.340 -0.018 0.000 0.254 207 Q C 0.056 175.941 176.000 -0.191 0.000 0.932 207 Q CA 0.023 55.740 55.803 -0.142 0.000 0.902 207 Q CB 1.130 29.806 28.738 -0.103 0.000 1.203 207 Q HN 0.490 nan 8.270 nan 0.000 0.415 208 I N 2.865 123.346 120.570 -0.148 0.000 2.441 208 I HA 0.062 4.222 4.170 -0.018 0.000 0.287 208 I C 0.304 176.339 176.117 -0.136 0.000 1.049 208 I CA 0.091 61.330 61.300 -0.101 0.000 1.381 208 I CB 0.603 38.617 38.000 0.023 0.000 1.409 208 I HN 0.328 nan 8.210 nan 0.000 0.523 209 Q N 6.940 126.731 119.800 -0.015 0.000 2.375 209 Q HA 0.751 5.080 4.340 -0.018 0.000 0.271 209 Q C -1.338 174.696 176.000 0.056 0.000 1.074 209 Q CA -0.724 55.022 55.803 -0.095 0.000 0.808 209 Q CB 2.997 31.741 28.738 0.010 0.000 1.327 209 Q HN 0.542 nan 8.270 nan 0.000 0.441 210 F N -2.618 117.247 119.950 -0.141 0.000 2.728 210 F HA 0.311 4.827 4.527 -0.018 0.000 0.315 210 F C -1.780 173.873 175.800 -0.245 0.000 1.096 210 F CA -0.997 56.910 58.000 -0.154 0.000 0.997 210 F CB 0.263 39.226 39.000 -0.062 0.000 1.252 210 F HN 0.497 nan 8.300 nan 0.000 0.458 211 H N 1.528 120.738 119.070 0.234 0.000 2.652 211 H HA 0.481 5.026 4.556 -0.018 0.000 0.349 211 H C 0.954 176.433 175.328 0.250 0.000 1.099 211 H CA -0.020 56.107 56.048 0.131 0.000 1.417 211 H CB 1.912 31.707 29.762 0.055 0.000 1.457 211 H HN 0.625 nan 8.280 nan 0.000 0.568 212 V N 3.750 123.833 119.914 0.282 0.000 2.392 212 V HA -0.309 3.801 4.120 -0.018 0.000 0.249 212 V C 2.390 178.568 176.094 0.141 0.000 1.059 212 V CA 2.312 64.747 62.300 0.225 0.000 1.051 212 V CB -0.542 31.378 31.823 0.162 0.000 0.658 212 V HN 0.793 nan 8.190 nan 0.000 0.455 213 R N 0.791 121.375 120.500 0.139 0.000 2.096 213 R HA -0.161 4.168 4.340 -0.018 0.000 0.235 213 R C 1.462 177.801 176.300 0.065 0.000 1.127 213 R CA 2.109 58.262 56.100 0.088 0.000 0.968 213 R CB -0.592 29.744 30.300 0.060 0.000 0.861 213 R HN 0.393 nan 8.270 nan 0.000 0.440 214 D N 0.556 121.012 120.400 0.093 0.000 2.349 214 D HA 0.051 4.681 4.640 -0.018 0.000 0.215 214 D C 0.370 176.657 176.300 -0.022 0.000 1.016 214 D CA -0.059 53.973 54.000 0.053 0.000 0.870 214 D CB -0.064 40.794 40.800 0.097 0.000 0.917 214 D HN 0.074 nan 8.370 nan 0.000 0.524 215 L N 1.391 122.567 121.223 -0.079 0.000 2.499 215 L HA 0.048 4.378 4.340 -0.018 0.000 0.281 215 L C 0.349 177.111 176.870 -0.179 0.000 1.234 215 L CA 0.369 55.016 54.840 -0.321 0.000 0.839 215 L CB 0.477 42.265 42.059 -0.451 0.000 1.104 215 L HN -0.104 nan 8.230 nan 0.000 0.500 216 D N 2.200 122.486 120.400 -0.189 0.000 2.294 216 D HA 0.183 4.812 4.640 -0.018 0.000 0.250 216 D C -0.651 175.631 176.300 -0.030 0.000 1.058 216 D CA -0.149 53.807 54.000 -0.072 0.000 0.950 216 D CB 1.231 42.006 40.800 -0.041 0.000 1.158 216 D HN 0.573 nan 8.370 nan 0.000 0.453 217 Q N 1.513 121.327 119.800 0.022 0.000 2.038 217 Q HA 0.213 4.542 4.340 -0.018 0.000 0.240 217 Q C 0.683 176.741 176.000 0.096 0.000 0.831 217 Q CA -0.183 55.653 55.803 0.055 0.000 1.068 217 Q CB 1.245 29.999 28.738 0.026 0.000 1.241 217 Q HN 0.656 nan 8.270 nan 0.000 0.435 218 G N -0.212 108.656 108.800 0.113 0.000 2.939 218 G HA2 -0.016 3.933 3.960 -0.018 0.000 0.210 218 G HA3 -0.016 3.933 3.960 -0.018 0.000 0.210 218 G C 0.373 175.361 174.900 0.148 0.000 1.160 218 G CA -0.195 44.968 45.100 0.104 0.000 0.770 218 G HN 0.202 nan 8.290 nan 0.000 0.543 219 F N 1.489 121.491 119.950 0.086 0.000 2.628 219 F HA 0.117 4.633 4.527 -0.017 0.000 0.362 219 F C 1.002 176.860 175.800 0.095 0.000 1.148 219 F CA 0.396 58.469 58.000 0.121 0.000 1.352 219 F CB 0.820 39.977 39.000 0.262 0.000 1.081 219 F HN -0.021 nan 8.300 nan 0.000 0.605 220 N N 2.255 120.527 118.700 -0.713 0.000 2.067 220 N HA 0.116 4.846 4.740 -0.018 0.000 0.227 220 N C 0.472 175.635 175.510 -0.578 0.000 1.348 220 N CA 0.354 53.136 53.050 -0.447 0.000 0.879 220 N CB 0.699 39.038 38.487 -0.246 0.000 1.109 220 N HN 0.682 nan 8.380 nan 0.000 0.501 221 G N 0.285 108.369 108.800 -1.193 0.000 2.621 221 G HA2 0.172 4.121 3.960 -0.018 0.000 0.271 221 G HA3 0.172 4.121 3.960 -0.018 0.000 0.271 221 G C 0.208 175.043 174.900 -0.108 0.000 1.236 221 G CA 0.080 44.831 45.100 -0.581 0.000 0.958 221 G HN -0.036 nan 8.290 nan 0.000 0.512 222 T N -1.627 112.948 114.554 0.035 0.000 2.748 222 T HA 0.104 4.443 4.350 -0.018 0.000 0.304 222 T C 1.885 176.710 174.700 0.208 0.000 1.041 222 T CA -0.098 62.043 62.100 0.069 0.000 1.033 222 T CB 0.672 69.510 68.868 -0.050 0.000 0.995 222 T HN 0.526 nan 8.240 nan 0.000 0.536 223 R N 1.224 121.761 120.500 0.062 0.000 2.081 223 R HA -0.047 4.282 4.340 -0.018 0.000 0.235 223 R C 2.290 178.557 176.300 -0.055 0.000 1.131 223 R CA 2.569 58.674 56.100 0.008 0.000 0.960 223 R CB -0.780 29.477 30.300 -0.073 0.000 0.856 223 R HN 0.861 nan 8.270 nan 0.000 0.436 224 E N 0.271 120.226 120.200 -0.408 0.000 2.118 224 E HA -0.223 4.116 4.350 -0.018 0.000 0.195 224 E C 1.403 177.911 176.600 -0.153 0.000 0.992 224 E CA 1.546 57.543 56.400 -0.672 0.000 0.804 224 E CB -0.028 28.890 29.700 -1.303 0.000 0.741 224 E HN 0.571 nan 8.360 nan 0.000 0.458 225 E N -0.654 119.546 120.200 -0.001 0.000 2.274 225 E HA -0.160 4.180 4.350 -0.018 0.000 0.194 225 E C 1.430 178.180 176.600 0.249 0.000 0.996 225 E CA 0.670 57.154 56.400 0.140 0.000 0.840 225 E CB -0.158 29.659 29.700 0.195 0.000 0.772 225 E HN 0.455 nan 8.360 nan 0.000 0.491 226 W N 0.986 122.326 121.300 0.066 0.000 2.436 226 W HA -0.046 4.604 4.660 -0.017 0.000 0.284 226 W C 2.260 178.735 176.519 -0.074 0.000 1.225 226 W CA 1.447 58.652 57.345 -0.233 0.000 1.271 226 W CB 0.090 29.274 29.460 -0.460 0.000 1.114 226 W HN 0.006 nan 8.180 nan 0.000 0.559 227 A N 0.322 123.340 122.820 0.330 0.000 1.897 227 A HA -0.144 4.165 4.320 -0.018 0.000 0.215 227 A C 1.899 179.601 177.584 0.196 0.000 1.181 227 A CA 1.688 53.917 52.037 0.320 0.000 0.620 227 A CB -0.543 18.617 19.000 0.267 0.000 0.821 227 A HN 0.298 nan 8.150 nan 0.000 0.443 228 K N -0.469 120.000 120.400 0.116 0.000 2.025 228 K HA -0.085 4.224 4.320 -0.018 0.000 0.207 228 K C 2.451 179.070 176.600 0.033 0.000 1.049 228 K CA 1.312 57.645 56.287 0.077 0.000 0.933 228 K CB -0.248 32.284 32.500 0.054 0.000 0.714 228 K HN 0.436 nan 8.250 nan 0.000 0.438 229 S N 0.415 116.105 115.700 -0.017 0.000 2.370 229 S HA -0.216 4.244 4.470 -0.018 0.000 0.226 229 S C 1.967 176.476 174.600 -0.152 0.000 1.033 229 S CA 1.168 59.314 58.200 -0.091 0.000 1.011 229 S CB -0.325 62.786 63.200 -0.148 0.000 0.852 229 S HN 0.407 nan 8.310 nan 0.000 0.457 230 Y N 1.143 121.252 120.300 -0.319 0.000 2.242 230 Y HA 0.025 4.564 4.550 -0.017 0.000 0.291 230 Y C 1.812 177.736 175.900 0.039 0.000 1.137 230 Y CA 1.196 59.147 58.100 -0.249 0.000 1.181 230 Y CB -0.462 37.784 38.460 -0.356 0.000 0.989 230 Y HN 0.241 nan 8.280 nan 0.000 0.527 231 L N 0.899 122.117 121.223 -0.010 0.000 2.046 231 L HA -0.185 4.145 4.340 -0.018 0.000 0.208 231 L C 2.487 179.360 176.870 0.004 0.000 1.077 231 L CA 1.780 56.636 54.840 0.026 0.000 0.747 231 L CB -1.187 40.945 42.059 0.122 0.000 0.896 231 L HN 0.165 nan 8.230 nan 0.000 0.432 232 K N -1.504 118.894 120.400 -0.003 0.000 2.063 232 K HA -0.266 4.044 4.320 -0.018 0.000 0.208 232 K C 2.306 178.908 176.600 0.003 0.000 1.048 232 K CA 1.561 57.853 56.287 0.008 0.000 0.928 232 K CB -0.136 32.370 32.500 0.009 0.000 0.713 232 K HN 0.355 nan 8.250 nan 0.000 0.442 233 H N -0.562 118.418 119.070 -0.150 0.000 2.357 233 H HA -0.136 4.409 4.556 -0.018 0.000 0.301 233 H C 1.736 176.985 175.328 -0.131 0.000 1.082 233 H CA 2.015 57.972 56.048 -0.152 0.000 1.342 233 H CB -0.377 29.263 29.762 -0.204 0.000 1.389 233 H HN 0.263 nan 8.280 nan 0.000 0.511 234 F N 0.150 119.765 119.950 -0.559 0.000 2.075 234 F HA -0.170 4.347 4.527 -0.017 0.000 0.297 234 F C 2.298 178.015 175.800 -0.139 0.000 1.113 234 F CA 1.645 59.376 58.000 -0.448 0.000 1.218 234 F CB -0.590 38.133 39.000 -0.462 0.000 0.984 234 F HN 0.057 nan 8.300 nan 0.000 0.472 235 V N 0.176 120.048 119.914 -0.070 0.000 2.287 235 V HA -0.351 3.758 4.120 -0.018 0.000 0.248 235 V C 2.320 178.309 176.094 -0.174 0.000 1.053 235 V CA 2.476 64.705 62.300 -0.118 0.000 1.027 235 V CB -1.171 30.662 31.823 0.017 0.000 0.646 235 V HN 0.474 nan 8.190 nan 0.000 0.447 236 T N -0.884 113.597 114.554 -0.122 0.000 2.684 236 T HA -0.228 4.111 4.350 -0.018 0.000 0.267 236 T C 1.988 176.600 174.700 -0.147 0.000 1.036 236 T CA 1.414 63.452 62.100 -0.103 0.000 1.148 236 T CB -0.276 68.569 68.868 -0.039 0.000 0.863 236 T HN 0.393 nan 8.240 nan 0.000 0.436 237 Q N 0.806 120.507 119.800 -0.166 0.000 2.050 237 Q HA 0.009 4.339 4.340 -0.018 0.000 0.202 237 Q C 2.761 178.575 176.000 -0.309 0.000 0.980 237 Q CA 1.659 57.396 55.803 -0.110 0.000 0.840 237 Q CB -0.880 27.877 28.738 0.032 0.000 0.898 237 Q HN 0.576 nan 8.270 nan 0.000 0.424 238 A N 1.091 123.666 122.820 -0.408 0.000 1.883 238 A HA -0.254 4.055 4.320 -0.018 0.000 0.217 238 A C 2.078 179.338 177.584 -0.540 0.000 1.186 238 A CA 1.856 53.461 52.037 -0.721 0.000 0.624 238 A CB -0.630 18.015 19.000 -0.593 0.000 0.822 238 A HN 0.484 nan 8.150 nan 0.000 0.444 239 E N 0.027 120.020 120.200 -0.346 0.000 2.058 239 E HA -0.308 4.032 4.350 -0.018 0.000 0.194 239 E C 2.278 178.729 176.600 -0.250 0.000 0.997 239 E CA 1.686 57.938 56.400 -0.247 0.000 0.801 239 E CB -0.237 29.365 29.700 -0.164 0.000 0.746 239 E HN 0.879 nan 8.360 nan 0.000 0.450 240 Q N -0.366 119.288 119.800 -0.244 0.000 2.224 240 Q HA -0.123 4.206 4.340 -0.018 0.000 0.203 240 Q C 2.254 178.082 176.000 -0.286 0.000 0.970 240 Q CA 0.579 56.255 55.803 -0.213 0.000 0.865 240 Q CB -0.149 28.498 28.738 -0.150 0.000 0.922 240 Q HN 0.020 nan 8.270 nan 0.000 0.445 241 R N 0.922 121.148 120.500 -0.456 0.000 2.075 241 R HA -0.007 4.323 4.340 -0.018 0.000 0.232 241 R C 2.145 178.206 176.300 -0.398 0.000 1.126 241 R CA 1.465 57.226 56.100 -0.564 0.000 0.963 241 R CB -0.597 28.999 30.300 -1.173 0.000 0.858 241 R HN 0.436 nan 8.270 nan 0.000 0.435 242 A N 0.866 123.466 122.820 -0.367 0.000 1.898 242 A HA -0.101 4.208 4.320 -0.018 0.000 0.216 242 A C 2.316 179.797 177.584 -0.172 0.000 1.181 242 A CA 1.177 53.074 52.037 -0.235 0.000 0.620 242 A CB -0.479 18.395 19.000 -0.209 0.000 0.819 242 A HN 0.286 nan 8.150 nan 0.000 0.442 243 I N -0.621 119.844 120.570 -0.174 0.000 2.286 243 I HA -0.201 3.958 4.170 -0.018 0.000 0.248 243 I C 2.776 178.802 176.117 -0.153 0.000 1.115 243 I CA 1.418 62.635 61.300 -0.137 0.000 1.392 243 I CB -0.197 37.729 38.000 -0.124 0.000 1.065 243 I HN 0.404 nan 8.210 nan 0.000 0.418 244 S N 0.655 116.241 115.700 -0.191 0.000 2.382 244 S HA -0.159 4.301 4.470 -0.018 0.000 0.228 244 S C 2.116 176.540 174.600 -0.294 0.000 1.027 244 S CA 1.249 59.316 58.200 -0.222 0.000 0.991 244 S CB -0.090 62.976 63.200 -0.223 0.000 0.823 244 S HN 0.291 nan 8.310 nan 0.000 0.469 245 M N 0.574 120.038 119.600 -0.226 0.000 2.132 245 M HA -0.060 4.409 4.480 -0.018 0.000 0.263 245 M C 1.904 178.143 176.300 -0.100 0.000 1.065 245 M CA 1.131 56.336 55.300 -0.158 0.000 1.122 245 M CB -0.418 32.231 32.600 0.082 0.000 1.365 245 M HN 0.328 nan 8.290 nan 0.000 0.411 246 I N 0.791 121.318 120.570 -0.071 0.000 2.142 246 I HA -0.296 3.863 4.170 -0.018 0.000 0.240 246 I C 1.922 178.002 176.117 -0.061 0.000 1.078 246 I CA 1.771 63.053 61.300 -0.030 0.000 1.343 246 I CB -1.454 36.521 38.000 -0.041 0.000 1.046 246 I HN 0.302 nan 8.210 nan 0.000 0.405 247 D N 0.391 120.719 120.400 -0.120 0.000 2.218 247 D HA -0.204 4.425 4.640 -0.018 0.000 0.204 247 D C 2.189 178.389 176.300 -0.166 0.000 0.976 247 D CA 1.181 55.104 54.000 -0.129 0.000 0.853 247 D CB 0.074 40.794 40.800 -0.134 0.000 0.939 247 D HN 0.408 nan 8.370 nan 0.000 0.481 248 K N -0.633 119.593 120.400 -0.291 0.000 2.214 248 K HA 0.065 4.374 4.320 -0.018 0.000 0.201 248 K C 1.576 178.134 176.600 -0.071 0.000 1.049 248 K CA 0.158 56.232 56.287 -0.354 0.000 0.978 248 K CB 0.262 32.315 32.500 -0.745 0.000 0.842 248 K HN 0.061 nan 8.250 nan 0.000 0.474 249 F N -0.187 119.866 119.950 0.171 0.000 2.731 249 F HA 0.079 4.595 4.527 -0.018 0.000 0.298 249 F C 1.522 177.525 175.800 0.339 0.000 1.106 249 F CA -0.600 57.576 58.000 0.294 0.000 1.329 249 F CB 0.832 39.906 39.000 0.123 0.000 1.100 249 F HN -0.175 nan 8.300 nan 0.000 0.592 250 V N -0.156 119.970 119.914 0.353 0.000 3.050 250 V HA -0.046 4.063 4.120 -0.018 0.000 0.223 250 V C 1.948 178.154 176.094 0.187 0.000 1.162 250 V CA 0.488 62.941 62.300 0.255 0.000 1.247 250 V CB -0.379 31.526 31.823 0.138 0.000 1.125 250 V HN -0.025 nan 8.190 nan 0.000 0.508 251 K N 0.781 121.223 120.400 0.071 0.000 2.074 251 K HA -0.185 4.124 4.320 -0.018 0.000 0.209 251 K C -0.325 176.243 176.600 -0.053 0.000 1.048 251 K CA 2.199 58.488 56.287 0.003 0.000 0.926 251 K CB -1.237 31.241 32.500 -0.036 0.000 0.713 251 K HN 0.436 nan 8.250 nan 0.000 0.444 252 P HA -0.084 nan 4.420 nan 0.000 0.225 252 P C 0.545 177.609 177.300 -0.393 0.000 1.156 252 P CA 1.023 63.918 63.100 -0.342 0.000 0.787 252 P CB 0.128 31.512 31.700 -0.526 0.000 0.802 253 F N -1.186 118.862 119.950 0.163 0.000 2.749 253 F HA 0.149 4.665 4.527 -0.018 0.000 0.300 253 F C 1.995 177.916 175.800 0.202 0.000 1.103 253 F CA 0.012 58.190 58.000 0.296 0.000 1.342 253 F CB -0.096 39.045 39.000 0.236 0.000 1.098 253 F HN -0.313 nan 8.300 nan 0.000 0.586 254 K N 1.615 122.125 120.400 0.184 0.000 2.063 254 K HA -0.204 4.105 4.320 -0.018 0.000 0.208 254 K C 1.954 178.570 176.600 0.028 0.000 1.048 254 K CA 1.542 57.889 56.287 0.101 0.000 0.928 254 K CB -0.648 31.876 32.500 0.039 0.000 0.713 254 K HN 0.400 nan 8.250 nan 0.000 0.442 255 K N -0.415 119.920 120.400 -0.108 0.000 2.442 255 K HA -0.165 4.144 4.320 -0.018 0.000 0.200 255 K C 1.334 177.791 176.600 -0.239 0.000 1.045 255 K CA 1.448 57.602 56.287 -0.223 0.000 0.937 255 K CB -0.297 31.983 32.500 -0.367 0.000 0.757 255 K HN 0.127 nan 8.250 nan 0.000 0.474 256 Y N 1.062 121.405 120.300 0.071 0.000 2.510 256 Y HA 0.193 4.732 4.550 -0.018 0.000 0.273 256 Y C 1.879 177.814 175.900 0.058 0.000 1.119 256 Y CA 0.003 58.149 58.100 0.076 0.000 1.286 256 Y CB 0.241 38.775 38.460 0.125 0.000 1.061 256 Y HN 0.151 nan 8.280 nan 0.000 0.542 257 I N -3.431 117.250 120.570 0.185 0.000 4.154 257 I HA 0.285 4.445 4.170 -0.018 0.000 0.334 257 I C -0.001 176.157 176.117 0.069 0.000 1.371 257 I CA 0.065 61.437 61.300 0.119 0.000 1.110 257 I CB 0.192 38.261 38.000 0.115 0.000 1.085 257 I HN -0.171 nan 8.210 nan 0.000 0.398 258 L N 0.000 121.253 121.223 0.050 0.000 2.949 258 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 258 L CA 0.000 54.856 54.840 0.026 0.000 0.813 258 L CB 0.000 42.066 42.059 0.012 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502