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 1t60_1_I DATA FIRST_RESID 2 DATA SEQUENCE SIGYLLVKHS QTDQEPMcPV GMNKLWSGYS LLYFEGQEKA HNQDLGLAGS DATA SEQUENCE cLARFSTMPF LYcNPGDVcY YASRNDKSYW LSTTAPLPMM PVAEEDIRPY DATA SEQUENCE ISRcSVcEAP AVAIAVHSQD VSIPHcPAGW RSLWIGYSFL MHTAAGDEGG DATA SEQUENCE GQSLVSPGSc LEDFRATPFI EcNGARGTcH YYANKYSFWL TTIPEQSFQG DATA SEQUENCE TPSADTLKAG LIRTHISRcQ VcMKN 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 0.000 174.615 174.600 0.025 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 I N -0.117 120.473 120.570 0.034 0.000 3.428 3 I HA 0.548 4.718 4.170 -0.000 0.000 0.286 3 I C 1.467 177.619 176.117 0.059 0.000 1.287 3 I CA 0.987 62.312 61.300 0.042 0.000 1.396 3 I CB -0.146 37.880 38.000 0.042 0.000 1.062 3 I HN 0.493 nan 8.210 nan 0.000 0.471 4 G N 0.807 109.647 108.800 0.067 0.000 2.154 4 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.186 4 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.186 4 G C 0.025 174.961 174.900 0.060 0.000 1.000 4 G CA -0.030 45.104 45.100 0.056 0.000 0.664 4 G HN 0.563 nan 8.290 nan 0.000 0.513 5 Y N 1.306 121.611 120.300 0.009 0.000 2.425 5 Y HA 0.590 5.140 4.550 -0.000 0.000 0.331 5 Y C 0.427 176.329 175.900 0.003 0.000 1.157 5 Y CA -0.200 57.907 58.100 0.013 0.000 1.372 5 Y CB 0.412 38.878 38.460 0.011 0.000 1.253 5 Y HN 0.166 nan 8.280 nan 0.000 0.536 6 L N 7.856 128.550 121.223 -0.882 0.000 2.313 6 L HA 0.357 4.697 4.340 -0.000 0.000 0.283 6 L C -1.072 175.400 176.870 -0.663 0.000 1.013 6 L CA -1.160 53.340 54.840 -0.567 0.000 0.816 6 L CB 1.533 43.361 42.059 -0.385 0.000 1.236 6 L HN 0.576 nan 8.230 nan 0.000 0.419 7 L N 4.645 125.742 121.223 -0.209 0.000 2.265 7 L HA 0.472 4.812 4.340 -0.000 0.000 0.288 7 L C -0.493 176.344 176.870 -0.055 0.000 1.058 7 L CA 0.014 54.870 54.840 0.026 0.000 0.809 7 L CB 1.439 43.605 42.059 0.178 0.000 1.179 7 L HN 0.284 nan 8.230 nan 0.000 0.429 8 V N 5.598 125.505 119.914 -0.012 0.000 2.435 8 V HA 0.506 4.626 4.120 -0.000 0.000 0.290 8 V C -0.177 175.849 176.094 -0.113 0.000 1.030 8 V CA -0.776 61.449 62.300 -0.126 0.000 0.881 8 V CB 1.413 33.161 31.823 -0.126 0.000 0.983 8 V HN 0.684 nan 8.190 nan 0.000 0.445 9 K N 4.003 124.243 120.400 -0.266 0.000 2.426 9 K HA 0.547 4.867 4.320 -0.000 0.000 0.254 9 K C -1.218 175.145 176.600 -0.396 0.000 0.936 9 K CA -0.793 55.321 56.287 -0.288 0.000 0.801 9 K CB 1.849 34.237 32.500 -0.186 0.000 1.139 9 K HN 0.687 nan 8.250 nan 0.000 0.424 10 H N 1.485 120.501 119.070 -0.091 0.000 2.541 10 H HA 0.058 4.613 4.556 -0.000 0.000 0.316 10 H C 1.024 176.302 175.328 -0.084 0.000 1.043 10 H CA -0.233 55.791 56.048 -0.040 0.000 1.232 10 H CB 1.855 31.629 29.762 0.019 0.000 1.406 10 H HN 0.779 nan 8.280 nan 0.000 0.469 11 S N 2.412 118.129 115.700 0.028 0.000 2.387 11 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 11 S C 0.713 175.317 174.600 0.006 0.000 1.026 11 S CA 0.506 58.696 58.200 -0.017 0.000 0.972 11 S CB 0.070 63.253 63.200 -0.029 0.000 0.814 11 S HN 0.774 nan 8.310 nan 0.000 0.477 12 Q N 1.038 120.868 119.800 0.050 0.000 2.502 12 Q HA -0.140 4.200 4.340 -0.000 0.000 0.273 12 Q C -0.076 175.936 176.000 0.021 0.000 1.127 12 Q CA 0.897 56.729 55.803 0.049 0.000 0.952 12 Q CB -2.674 26.084 28.738 0.033 0.000 1.333 12 Q HN 0.928 nan 8.270 nan 0.000 0.494 13 T N -4.122 110.438 114.554 0.009 0.000 2.787 13 T HA 0.427 4.777 4.350 -0.000 0.000 0.297 13 T C -0.098 174.588 174.700 -0.024 0.000 1.221 13 T CA -0.355 61.734 62.100 -0.019 0.000 1.006 13 T CB 1.462 70.312 68.868 -0.030 0.000 1.328 13 T HN 0.077 nan 8.240 nan 0.000 0.509 14 D N 0.198 120.570 120.400 -0.046 0.000 2.413 14 D HA 0.147 4.787 4.640 -0.000 0.000 0.237 14 D C -0.093 176.174 176.300 -0.054 0.000 1.171 14 D CA -0.208 53.762 54.000 -0.049 0.000 0.839 14 D CB -0.061 40.701 40.800 -0.064 0.000 0.950 14 D HN 0.465 nan 8.370 nan 0.000 0.499 15 Q N 0.434 120.202 119.800 -0.054 0.000 2.347 15 Q HA 0.274 4.614 4.340 -0.000 0.000 0.271 15 Q C -0.448 175.513 176.000 -0.065 0.000 1.064 15 Q CA -0.516 55.253 55.803 -0.057 0.000 0.800 15 Q CB 1.962 30.674 28.738 -0.044 0.000 1.304 15 Q HN 0.276 nan 8.270 nan 0.000 0.438 16 E N 3.702 123.857 120.200 -0.076 0.000 2.415 16 E HA 0.098 4.448 4.350 -0.000 0.000 0.263 16 E C -1.950 174.613 176.600 -0.061 0.000 0.995 16 E CA -1.115 55.239 56.400 -0.078 0.000 0.915 16 E CB 0.123 29.779 29.700 -0.072 0.000 0.951 16 E HN 0.235 nan 8.360 nan 0.000 0.449 17 P HA 0.012 nan 4.420 nan 0.000 0.278 17 P C -0.540 176.725 177.300 -0.058 0.000 1.238 17 P CA -0.224 62.837 63.100 -0.066 0.000 0.794 17 P CB 0.701 32.347 31.700 -0.090 0.000 0.955 18 M N 1.180 120.755 119.600 -0.042 0.000 2.314 18 M HA 0.429 4.908 4.480 -0.000 0.000 0.342 18 M C -0.569 175.716 176.300 -0.026 0.000 1.171 18 M CA -0.450 54.831 55.300 -0.031 0.000 1.098 18 M CB 0.568 33.157 32.600 -0.017 0.000 1.559 18 M HN 0.096 nan 8.290 nan 0.000 0.459 19 c N 3.286 121.871 118.600 -0.025 0.000 2.644 19 c HA 0.389 4.959 4.570 -0.000 0.000 0.417 19 c C -1.683 172.412 174.090 0.007 0.000 1.304 19 c CA -0.314 56.006 56.329 -0.015 0.000 2.035 19 c CB -0.499 41.996 42.510 -0.025 0.000 2.673 19 c HN 0.650 nan 8.230 nan 0.000 0.602 20 P HA 0.070 nan 4.420 nan 0.000 0.267 20 P C -0.566 176.749 177.300 0.025 0.000 1.201 20 P CA -0.031 63.093 63.100 0.039 0.000 0.775 20 P CB 0.231 31.969 31.700 0.064 0.000 0.854 21 V N 2.172 122.100 119.914 0.024 0.000 2.694 21 V HA 0.193 4.312 4.120 -0.000 0.000 0.306 21 V C 1.743 177.846 176.094 0.016 0.000 1.054 21 V CA 1.751 64.061 62.300 0.017 0.000 1.161 21 V CB -0.448 31.384 31.823 0.016 0.000 0.916 21 V HN 1.054 nan 8.190 nan 0.000 0.490 22 G N 3.831 112.638 108.800 0.012 0.000 2.225 22 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 22 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 22 G C 0.135 175.042 174.900 0.011 0.000 0.988 22 G CA 0.236 45.342 45.100 0.010 0.000 0.625 22 G HN 0.579 nan 8.290 nan 0.000 0.527 23 M N 1.463 121.071 119.600 0.012 0.000 2.055 23 M HA 0.302 4.782 4.480 -0.000 0.000 0.347 23 M C 0.277 176.577 176.300 -0.001 0.000 1.123 23 M CA -0.657 54.649 55.300 0.009 0.000 1.035 23 M CB 1.040 33.650 32.600 0.016 0.000 1.484 23 M HN 0.250 nan 8.290 nan 0.000 0.428 24 N N 3.289 121.989 118.700 -0.000 0.000 2.458 24 N HA -0.013 4.727 4.740 -0.000 0.000 0.258 24 N C -0.626 174.873 175.510 -0.018 0.000 1.219 24 N CA 0.470 53.520 53.050 -0.001 0.000 0.902 24 N CB 0.766 39.259 38.487 0.009 0.000 1.076 24 N HN 0.485 nan 8.380 nan 0.000 0.455 25 K N 3.852 124.243 120.400 -0.014 0.000 2.262 25 K HA 0.138 4.458 4.320 -0.000 0.000 0.282 25 K C 0.412 177.010 176.600 -0.003 0.000 1.066 25 K CA -0.515 55.749 56.287 -0.037 0.000 0.901 25 K CB 0.475 32.960 32.500 -0.025 0.000 1.089 25 K HN 0.525 nan 8.250 nan 0.000 0.476 26 L N 4.464 125.660 121.223 -0.046 0.000 2.072 26 L HA 0.095 4.435 4.340 -0.000 0.000 0.205 26 L C 0.191 177.246 176.870 0.308 0.000 1.079 26 L CA 1.119 56.018 54.840 0.098 0.000 0.752 26 L CB -0.448 41.633 42.059 0.037 0.000 0.906 26 L HN 0.814 nan 8.230 nan 0.000 0.436 27 W N -4.959 116.348 121.300 0.013 0.000 2.986 27 W HA 0.622 5.282 4.660 -0.000 0.000 0.345 27 W C -1.151 175.373 176.519 0.008 0.000 1.191 27 W CA -1.103 56.253 57.345 0.019 0.000 1.170 27 W CB 0.147 29.630 29.460 0.037 0.000 1.438 27 W HN -0.413 nan 8.180 nan 0.000 0.567 28 S N 0.279 116.170 115.700 0.318 0.000 2.648 28 S HA 0.959 5.429 4.470 -0.000 0.000 0.305 28 S C -0.118 174.659 174.600 0.296 0.000 1.094 28 S CA 0.028 58.321 58.200 0.156 0.000 0.983 28 S CB 1.651 64.879 63.200 0.046 0.000 1.101 28 S HN 1.275 nan 8.310 nan 0.000 0.514 29 G N 0.284 109.158 108.800 0.123 0.000 2.510 29 G HA2 0.507 4.467 3.960 -0.000 0.000 0.277 29 G HA3 0.507 4.467 3.960 -0.000 0.000 0.277 29 G C -2.390 172.438 174.900 -0.119 0.000 1.223 29 G CA -0.522 44.667 45.100 0.147 0.000 0.887 29 G HN 0.496 nan 8.290 nan 0.000 0.485 30 Y N 0.497 121.016 120.300 0.364 0.000 2.429 30 Y HA 0.591 5.141 4.550 -0.000 0.000 0.342 30 Y C 0.587 176.842 175.900 0.592 0.000 1.004 30 Y CA -0.746 57.586 58.100 0.387 0.000 1.075 30 Y CB 2.396 41.025 38.460 0.282 0.000 1.214 30 Y HN 0.296 nan 8.280 nan 0.000 0.455 31 S N 3.785 119.883 115.700 0.664 0.000 2.437 31 S HA 0.146 4.616 4.470 -0.000 0.000 0.304 31 S C -0.484 174.476 174.600 0.599 0.000 1.167 31 S CA -0.324 58.220 58.200 0.573 0.000 1.106 31 S CB -0.451 62.964 63.200 0.358 0.000 1.099 31 S HN 0.438 nan 8.310 nan 0.000 0.524 32 L N 5.142 126.584 121.223 0.365 0.000 2.265 32 L HA 0.419 4.759 4.340 -0.000 0.000 0.288 32 L C 0.452 177.225 176.870 -0.163 0.000 1.058 32 L CA -0.054 54.711 54.840 -0.124 0.000 0.809 32 L CB 0.927 42.799 42.059 -0.313 0.000 1.179 32 L HN 0.536 nan 8.230 nan 0.000 0.429 33 L N 5.913 127.011 121.223 -0.209 0.000 2.265 33 L HA 0.365 4.705 4.340 -0.000 0.000 0.195 33 L C -0.554 176.288 176.870 -0.047 0.000 1.083 33 L CA 0.873 55.651 54.840 -0.102 0.000 0.798 33 L CB -0.087 41.938 42.059 -0.057 0.000 0.989 33 L HN 0.768 nan 8.230 nan 0.000 0.472 34 Y N -4.392 115.718 120.300 -0.315 0.000 2.702 34 Y HA 0.573 5.123 4.550 -0.000 0.000 0.336 34 Y C -1.510 174.344 175.900 -0.077 0.000 1.203 34 Y CA -2.290 55.627 58.100 -0.306 0.000 1.072 34 Y CB -0.011 38.325 38.460 -0.207 0.000 1.327 34 Y HN -0.177 nan 8.280 nan 0.000 0.456 35 F N 1.160 121.156 119.950 0.078 0.000 2.470 35 F HA 0.616 5.143 4.527 -0.000 0.000 0.329 35 F C -0.089 175.814 175.800 0.171 0.000 1.072 35 F CA -1.438 56.600 58.000 0.062 0.000 0.989 35 F CB 2.035 40.919 39.000 -0.193 0.000 1.193 35 F HN 0.592 nan 8.300 nan 0.000 0.481 36 E N 0.661 121.123 120.200 0.437 0.000 2.220 36 E HA 0.505 4.855 4.350 -0.000 0.000 0.256 36 E C -0.677 176.084 176.600 0.269 0.000 0.881 36 E CA -0.465 56.141 56.400 0.343 0.000 0.766 36 E CB 1.778 31.721 29.700 0.405 0.000 1.187 36 E HN 0.806 nan 8.360 nan 0.000 0.419 37 G N 2.540 111.409 108.800 0.115 0.000 2.544 37 G HA2 0.216 4.176 3.960 -0.000 0.000 0.313 37 G HA3 0.216 4.176 3.960 -0.000 0.000 0.313 37 G C -0.061 174.832 174.900 -0.011 0.000 1.316 37 G CA -0.282 44.852 45.100 0.057 0.000 0.944 37 G HN 0.408 nan 8.290 nan 0.000 0.489 38 Q N 1.274 121.046 119.800 -0.047 0.000 2.475 38 Q HA -0.185 4.155 4.340 -0.000 0.000 0.280 38 Q C 0.324 176.315 176.000 -0.014 0.000 1.234 38 Q CA 1.313 57.074 55.803 -0.070 0.000 0.873 38 Q CB -1.533 27.136 28.738 -0.115 0.000 1.256 38 Q HN 1.120 nan 8.270 nan 0.000 0.475 39 E N -1.850 118.369 120.200 0.031 0.000 2.440 39 E HA -0.255 4.094 4.350 -0.000 0.000 0.246 39 E C -0.085 176.546 176.600 0.051 0.000 1.165 39 E CA 1.181 57.615 56.400 0.057 0.000 0.726 39 E CB -0.592 29.128 29.700 0.034 0.000 1.271 39 E HN 0.248 nan 8.360 nan 0.000 0.397 40 K N 0.578 121.012 120.400 0.056 0.000 2.545 40 K HA 0.563 4.883 4.320 -0.000 0.000 0.252 40 K C -0.788 175.861 176.600 0.083 0.000 0.948 40 K CA -0.126 56.183 56.287 0.037 0.000 0.827 40 K CB 1.507 34.008 32.500 0.002 0.000 1.128 40 K HN 0.177 nan 8.250 nan 0.000 0.429 41 A N 3.355 126.219 122.820 0.075 0.000 2.425 41 A HA 0.393 4.713 4.320 -0.000 0.000 0.249 41 A C -0.949 176.688 177.584 0.089 0.000 1.084 41 A CA 0.028 52.141 52.037 0.126 0.000 0.781 41 A CB 0.028 18.962 19.000 -0.111 0.000 1.019 41 A HN 0.819 nan 8.150 nan 0.000 0.490 42 H N 2.172 121.274 119.070 0.053 0.000 3.013 42 H HA 0.357 4.912 4.556 -0.000 0.000 0.326 42 H C -0.600 174.696 175.328 -0.052 0.000 0.973 42 H CA -0.614 55.414 56.048 -0.034 0.000 1.369 42 H CB 0.437 30.179 29.762 -0.033 0.000 1.598 42 H HN 0.738 nan 8.280 nan 0.000 0.518 43 N N 3.347 121.673 118.700 -0.623 0.000 2.476 43 N HA 0.200 4.940 4.740 -0.000 0.000 0.275 43 N C -0.652 174.518 175.510 -0.568 0.000 1.190 43 N CA -0.638 52.123 53.050 -0.482 0.000 0.977 43 N CB 1.292 39.576 38.487 -0.339 0.000 1.200 43 N HN 0.566 nan 8.380 nan 0.000 0.515 44 Q N 0.774 120.373 119.800 -0.336 0.000 2.365 44 Q HA 0.196 4.536 4.340 -0.000 0.000 0.269 44 Q C -1.093 174.841 176.000 -0.111 0.000 1.061 44 Q CA -0.581 55.091 55.803 -0.219 0.000 0.816 44 Q CB 1.890 30.516 28.738 -0.187 0.000 1.325 44 Q HN 0.500 nan 8.270 nan 0.000 0.446 45 D N 2.424 122.795 120.400 -0.049 0.000 2.371 45 D HA 0.044 4.684 4.640 -0.000 0.000 0.256 45 D C 0.923 177.270 176.300 0.079 0.000 1.193 45 D CA 0.047 54.049 54.000 0.003 0.000 0.881 45 D CB 0.852 41.665 40.800 0.021 0.000 1.143 45 D HN 0.528 nan 8.370 nan 0.000 0.473 46 L N 3.177 124.461 121.223 0.101 0.000 2.447 46 L HA -0.065 4.275 4.340 -0.000 0.000 0.225 46 L C 2.068 179.144 176.870 0.343 0.000 1.148 46 L CA 1.066 56.031 54.840 0.207 0.000 0.808 46 L CB -0.035 42.111 42.059 0.145 0.000 0.928 46 L HN 0.506 nan 8.230 nan 0.000 0.448 47 G N -0.981 107.961 108.800 0.236 0.000 3.126 47 G HA2 0.277 4.236 3.960 -0.000 0.000 0.224 47 G HA3 0.277 4.236 3.960 -0.000 0.000 0.224 47 G C 0.524 175.513 174.900 0.148 0.000 1.142 47 G CA -0.289 44.952 45.100 0.235 0.000 0.759 47 G HN 0.076 nan 8.290 nan 0.000 0.550 48 L N -0.118 121.176 121.223 0.118 0.000 2.330 48 L HA 0.506 4.846 4.340 -0.000 0.000 0.271 48 L C 1.674 178.583 176.870 0.064 0.000 1.013 48 L CA -0.954 53.920 54.840 0.057 0.000 0.816 48 L CB 1.939 44.034 42.059 0.061 0.000 1.287 48 L HN 0.035 nan 8.230 nan 0.000 0.435 49 A N 1.749 124.583 122.820 0.024 0.000 2.076 49 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 49 A C 1.953 179.697 177.584 0.266 0.000 1.160 49 A CA 1.712 53.790 52.037 0.068 0.000 0.653 49 A CB -0.829 18.188 19.000 0.029 0.000 0.801 49 A HN 1.009 nan 8.150 nan 0.000 0.455 50 G N -0.102 108.818 108.800 0.200 0.000 2.498 50 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.219 50 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.219 50 G C 1.612 176.609 174.900 0.161 0.000 1.119 50 G CA 1.322 46.533 45.100 0.185 0.000 0.766 50 G HN 0.875 nan 8.290 nan 0.000 0.552 51 S N -1.859 113.947 115.700 0.177 0.000 2.593 51 S HA 0.138 4.608 4.470 -0.000 0.000 0.217 51 S C 0.677 175.488 174.600 0.353 0.000 0.966 51 S CA -0.163 58.154 58.200 0.196 0.000 0.914 51 S CB -0.267 63.065 63.200 0.220 0.000 0.776 51 S HN 0.181 nan 8.310 nan 0.000 0.523 52 c N 2.212 121.039 118.600 0.379 0.000 2.301 52 c HA 0.693 5.263 4.570 -0.000 0.000 0.313 52 c C -0.516 173.938 174.090 0.607 0.000 1.121 52 c CA -1.084 55.523 56.329 0.463 0.000 1.507 52 c CB -0.745 41.934 42.510 0.282 0.000 1.975 52 c HN 0.624 nan 8.230 nan 0.000 0.425 53 L N 5.681 127.242 121.223 0.563 0.000 2.264 53 L HA 0.539 4.878 4.340 -0.000 0.000 0.289 53 L C 1.285 178.470 176.870 0.525 0.000 1.044 53 L CA 0.454 55.596 54.840 0.503 0.000 0.807 53 L CB 1.408 43.805 42.059 0.563 0.000 1.192 53 L HN 0.798 nan 8.230 nan 0.000 0.425 54 A N 5.789 128.798 122.820 0.315 0.000 1.908 54 A HA -0.052 4.267 4.320 -0.000 0.000 0.218 54 A C 1.024 178.852 177.584 0.405 0.000 1.181 54 A CA 1.237 53.449 52.037 0.291 0.000 0.627 54 A CB -0.222 18.801 19.000 0.038 0.000 0.818 54 A HN 0.685 nan 8.150 nan 0.000 0.445 55 R N -1.513 119.180 120.500 0.322 0.000 2.387 55 R HA 0.516 4.856 4.340 -0.000 0.000 0.314 55 R C -1.169 175.252 176.300 0.202 0.000 0.958 55 R CA -0.570 55.684 56.100 0.257 0.000 0.846 55 R CB 1.384 31.767 30.300 0.138 0.000 1.147 55 R HN 0.361 nan 8.270 nan 0.000 0.447 56 F N 1.406 121.205 119.950 -0.253 0.000 2.370 56 F HA 0.500 5.027 4.527 -0.000 0.000 0.324 56 F C -0.011 175.640 175.800 -0.248 0.000 1.116 56 F CA 0.178 57.876 58.000 -0.505 0.000 1.123 56 F CB 1.546 39.718 39.000 -1.380 0.000 1.238 56 F HN 0.446 nan 8.300 nan 0.000 0.536 57 S N 1.298 116.178 115.700 -1.368 0.000 2.606 57 S HA 0.175 4.645 4.470 -0.000 0.000 0.290 57 S C 0.285 174.348 174.600 -0.896 0.000 1.103 57 S CA -0.120 57.607 58.200 -0.788 0.000 0.870 57 S CB 0.601 63.666 63.200 -0.225 0.000 1.077 57 S HN 0.986 nan 8.310 nan 0.000 0.448 58 T N 0.944 115.218 114.554 -0.467 0.000 2.962 58 T HA 0.065 4.415 4.350 -0.000 0.000 0.270 58 T C 0.678 175.269 174.700 -0.182 0.000 1.088 58 T CA 1.111 63.087 62.100 -0.207 0.000 1.127 58 T CB -0.265 68.563 68.868 -0.068 0.000 0.883 58 T HN 0.452 nan 8.240 nan 0.000 0.493 59 M N 2.622 122.073 119.600 -0.248 0.000 1.949 59 M HA 0.399 4.878 4.480 -0.000 0.000 0.234 59 M C -2.628 173.529 176.300 -0.238 0.000 0.855 59 M CA -3.089 51.971 55.300 -0.400 0.000 0.800 59 M CB 1.965 34.239 32.600 -0.544 0.000 1.697 59 M HN -0.224 nan 8.290 nan 0.000 0.357 60 P HA 0.132 nan 4.420 nan 0.000 0.249 60 P C -0.474 176.827 177.300 0.001 0.000 1.229 60 P CA 0.470 63.560 63.100 -0.016 0.000 0.788 60 P CB -0.309 31.506 31.700 0.192 0.000 1.072 61 F N 0.257 120.115 119.950 -0.153 0.000 2.664 61 F HA 0.747 5.274 4.527 -0.000 0.000 0.329 61 F C -0.926 174.953 175.800 0.132 0.000 1.090 61 F CA -1.895 56.049 58.000 -0.094 0.000 0.978 61 F CB 0.502 39.305 39.000 -0.328 0.000 1.378 61 F HN -0.288 nan 8.300 nan 0.000 0.495 62 L N 0.176 121.642 121.223 0.404 0.000 2.341 62 L HA 0.849 5.188 4.340 -0.000 0.000 0.254 62 L C -1.415 175.710 176.870 0.424 0.000 1.040 62 L CA -1.369 53.691 54.840 0.366 0.000 0.837 62 L CB 1.664 43.881 42.059 0.263 0.000 1.425 62 L HN 0.911 nan 8.230 nan 0.000 0.414 63 Y N -1.659 118.778 120.300 0.230 0.000 2.581 63 Y HA 0.923 5.473 4.550 -0.000 0.000 0.345 63 Y C -1.112 174.878 175.900 0.150 0.000 1.036 63 Y CA -1.379 56.830 58.100 0.181 0.000 1.042 63 Y CB 1.562 40.133 38.460 0.186 0.000 1.289 63 Y HN 0.892 nan 8.280 nan 0.000 0.471 64 c N 2.184 120.874 118.600 0.150 0.000 2.889 64 c HA 0.726 5.295 4.570 -0.000 0.000 0.307 64 c C -0.882 173.311 174.090 0.172 0.000 1.251 64 c CA -0.887 55.460 56.329 0.029 0.000 1.593 64 c CB 1.399 43.915 42.510 0.010 0.000 2.104 64 c HN 1.007 nan 8.230 nan 0.000 0.476 65 N N -0.399 118.368 118.700 0.112 0.000 2.381 65 N HA 0.578 5.318 4.740 -0.000 0.000 0.294 65 N C -2.592 172.959 175.510 0.069 0.000 1.216 65 N CA -1.575 51.557 53.050 0.137 0.000 0.803 65 N CB 0.232 38.828 38.487 0.183 0.000 1.372 65 N HN 0.172 nan 8.380 nan 0.000 0.500 66 P HA -0.023 nan 4.420 nan 0.000 0.220 66 P C 1.033 178.347 177.300 0.024 0.000 1.144 66 P CA 1.270 64.391 63.100 0.036 0.000 0.800 66 P CB -0.110 31.611 31.700 0.034 0.000 0.772 67 G N -0.833 107.985 108.800 0.029 0.000 2.916 67 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.205 67 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.205 67 G C 0.015 174.909 174.900 -0.011 0.000 1.163 67 G CA 0.046 45.154 45.100 0.014 0.000 0.821 67 G HN 0.119 nan 8.290 nan 0.000 0.515 68 D N -1.278 119.112 120.400 -0.017 0.000 2.723 68 D HA -0.150 4.490 4.640 -0.000 0.000 0.236 68 D C -0.192 176.061 176.300 -0.078 0.000 1.138 68 D CA 0.708 54.685 54.000 -0.039 0.000 0.676 68 D CB -1.275 39.506 40.800 -0.031 0.000 1.069 68 D HN 0.216 nan 8.370 nan 0.000 0.430 69 V N 0.178 120.029 119.914 -0.105 0.000 2.638 69 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 69 V C 0.440 176.355 176.094 -0.297 0.000 1.052 69 V CA -0.731 61.436 62.300 -0.221 0.000 0.885 69 V CB 2.421 34.113 31.823 -0.218 0.000 0.999 69 V HN 0.307 nan 8.190 nan 0.000 0.424 70 c N 3.800 122.157 118.600 -0.406 0.000 2.614 70 c HA 0.814 5.384 4.570 -0.000 0.000 0.320 70 c C -1.001 172.742 174.090 -0.578 0.000 1.200 70 c CA -1.018 55.081 56.329 -0.383 0.000 1.700 70 c CB 1.441 43.835 42.510 -0.193 0.000 2.275 70 c HN 0.786 nan 8.230 nan 0.000 0.492 71 Y N 0.291 120.361 120.300 -0.384 0.000 2.406 71 Y HA 0.503 5.052 4.550 -0.000 0.000 0.340 71 Y C -0.525 175.308 175.900 -0.113 0.000 0.975 71 Y CA -0.575 57.356 58.100 -0.283 0.000 1.056 71 Y CB 1.263 39.466 38.460 -0.429 0.000 1.210 71 Y HN 0.729 nan 8.280 nan 0.000 0.448 72 Y N 2.032 122.346 120.300 0.024 0.000 2.341 72 Y HA 0.568 5.117 4.550 -0.000 0.000 0.338 72 Y C 0.434 176.323 175.900 -0.019 0.000 0.965 72 Y CA -0.759 57.329 58.100 -0.020 0.000 1.108 72 Y CB 1.442 39.871 38.460 -0.052 0.000 1.180 72 Y HN 0.844 nan 8.280 nan 0.000 0.458 73 A N 3.655 126.016 122.820 -0.765 0.000 2.704 73 A HA -0.247 4.073 4.320 -0.000 0.000 0.299 73 A C 0.501 177.920 177.584 -0.275 0.000 1.507 73 A CA 1.490 53.147 52.037 -0.634 0.000 0.776 73 A CB -2.083 16.383 19.000 -0.890 0.000 1.027 73 A HN 0.687 nan 8.150 nan 0.000 0.475 74 S N -1.802 113.822 115.700 -0.127 0.000 2.664 74 S HA 0.382 4.851 4.470 -0.000 0.000 0.245 74 S C 0.735 175.281 174.600 -0.090 0.000 1.019 74 S CA 0.382 58.542 58.200 -0.066 0.000 0.996 74 S CB 0.335 63.559 63.200 0.039 0.000 0.878 74 S HN 0.802 nan 8.310 nan 0.000 0.493 75 R N 1.005 121.465 120.500 -0.067 0.000 2.867 75 R HA 0.397 4.736 4.340 -0.000 0.000 0.094 75 R C -0.769 175.493 176.300 -0.062 0.000 0.651 75 R CA -0.355 55.712 56.100 -0.055 0.000 0.468 75 R CB 0.208 30.509 30.300 0.002 0.000 0.402 75 R HN 0.126 nan 8.270 nan 0.000 0.328 76 N N 0.347 119.018 118.700 -0.049 0.000 2.466 76 N HA 0.151 4.891 4.740 -0.000 0.000 0.272 76 N C -1.439 174.056 175.510 -0.026 0.000 1.455 76 N CA -0.177 52.846 53.050 -0.045 0.000 0.875 76 N CB 0.696 39.161 38.487 -0.036 0.000 1.372 76 N HN 0.239 nan 8.380 nan 0.000 0.492 77 D N 1.076 121.460 120.400 -0.027 0.000 2.383 77 D HA 0.300 4.939 4.640 -0.000 0.000 0.248 77 D C 0.088 176.392 176.300 0.006 0.000 1.170 77 D CA 0.531 54.555 54.000 0.039 0.000 0.977 77 D CB 1.246 42.123 40.800 0.128 0.000 1.120 77 D HN 0.089 nan 8.370 nan 0.000 0.481 78 K N -0.680 119.788 120.400 0.112 0.000 2.466 78 K HA 0.616 4.935 4.320 -0.000 0.000 0.260 78 K C -1.025 175.658 176.600 0.138 0.000 1.011 78 K CA -0.903 55.405 56.287 0.035 0.000 0.871 78 K CB 2.031 34.515 32.500 -0.027 0.000 1.404 78 K HN 0.445 nan 8.250 nan 0.000 0.450 79 S N 0.076 115.771 115.700 -0.008 0.000 2.540 79 S HA 0.595 5.065 4.470 -0.000 0.000 0.275 79 S C -1.543 172.927 174.600 -0.217 0.000 1.123 79 S CA -0.831 57.420 58.200 0.085 0.000 0.907 79 S CB 0.653 64.001 63.200 0.247 0.000 1.081 79 S HN 0.506 nan 8.310 nan 0.000 0.476 80 Y N 0.354 120.417 120.300 -0.396 0.000 2.409 80 Y HA 0.686 5.236 4.550 -0.000 0.000 0.343 80 Y C -1.030 174.648 175.900 -0.371 0.000 0.973 80 Y CA -0.569 57.353 58.100 -0.298 0.000 1.064 80 Y CB 1.618 39.667 38.460 -0.684 0.000 1.207 80 Y HN 0.791 nan 8.280 nan 0.000 0.452 81 W N 3.241 124.690 121.300 0.249 0.000 2.950 81 W HA 0.577 5.237 4.660 -0.000 0.000 0.340 81 W C -1.272 175.385 176.519 0.229 0.000 1.139 81 W CA -0.983 56.505 57.345 0.238 0.000 1.188 81 W CB 0.946 30.586 29.460 0.299 0.000 1.426 81 W HN 0.225 nan 8.180 nan 0.000 0.531 82 L N 2.961 124.417 121.223 0.388 0.000 2.453 82 L HA 0.323 4.663 4.340 -0.000 0.000 0.272 82 L C 0.641 177.685 176.870 0.290 0.000 1.182 82 L CA 0.636 55.632 54.840 0.260 0.000 0.858 82 L CB 0.200 42.310 42.059 0.086 0.000 1.120 82 L HN 0.483 nan 8.230 nan 0.000 0.474 83 S N 1.677 117.528 115.700 0.252 0.000 2.718 83 S HA 0.792 5.262 4.470 -0.000 0.000 0.300 83 S C 0.100 174.806 174.600 0.178 0.000 1.117 83 S CA -0.157 58.188 58.200 0.241 0.000 1.002 83 S CB 1.341 64.726 63.200 0.309 0.000 1.092 83 S HN 0.810 nan 8.310 nan 0.000 0.542 84 T N -1.846 112.802 114.554 0.157 0.000 2.814 84 T HA 0.410 4.760 4.350 -0.000 0.000 0.284 84 T C 1.070 175.810 174.700 0.066 0.000 0.998 84 T CA 0.080 62.221 62.100 0.069 0.000 0.935 84 T CB 0.102 68.964 68.868 -0.009 0.000 1.167 84 T HN 0.934 nan 8.240 nan 0.000 0.545 85 T N -2.009 112.546 114.554 0.003 0.000 3.235 85 T HA 0.527 4.877 4.350 -0.000 0.000 0.251 85 T C 0.775 175.450 174.700 -0.042 0.000 1.060 85 T CA -0.298 61.794 62.100 -0.013 0.000 0.949 85 T CB -0.817 68.035 68.868 -0.026 0.000 1.020 85 T HN 0.935 nan 8.240 nan 0.000 0.564 86 A N 3.546 126.317 122.820 -0.081 0.000 2.483 86 A HA 0.494 4.814 4.320 -0.000 0.000 0.238 86 A C -1.556 176.023 177.584 -0.008 0.000 1.070 86 A CA -1.310 50.628 52.037 -0.165 0.000 0.770 86 A CB -0.184 18.468 19.000 -0.580 0.000 1.008 86 A HN 0.417 nan 8.150 nan 0.000 0.497 87 P HA 0.073 nan 4.420 nan 0.000 0.267 87 P C -0.544 176.823 177.300 0.112 0.000 1.200 87 P CA 0.098 63.209 63.100 0.020 0.000 0.772 87 P CB 0.327 32.032 31.700 0.008 0.000 0.855 88 L N 4.161 125.341 121.223 -0.071 0.000 2.513 88 L HA 0.141 4.481 4.340 -0.000 0.000 0.272 88 L C -1.230 175.647 176.870 0.011 0.000 1.187 88 L CA -1.529 53.215 54.840 -0.160 0.000 0.895 88 L CB -0.447 41.392 42.059 -0.367 0.000 1.147 88 L HN 0.318 nan 8.230 nan 0.000 0.483 89 P HA 0.054 nan 4.420 nan 0.000 0.275 89 P C 0.127 177.493 177.300 0.109 0.000 1.228 89 P CA -0.602 62.548 63.100 0.084 0.000 0.786 89 P CB 1.067 32.766 31.700 -0.002 0.000 0.927 90 M N 1.160 120.799 119.600 0.064 0.000 2.563 90 M HA 0.325 4.805 4.480 -0.000 0.000 0.231 90 M C 0.170 176.490 176.300 0.032 0.000 1.136 90 M CA 0.825 56.162 55.300 0.062 0.000 1.026 90 M CB -0.002 32.611 32.600 0.022 0.000 1.597 90 M HN 0.261 nan 8.290 nan 0.000 0.495 91 M N 0.518 120.080 119.600 -0.065 0.000 2.562 91 M HA 0.541 5.020 4.480 -0.000 0.000 0.281 91 M C -2.739 173.184 176.300 -0.628 0.000 1.195 91 M CA -1.529 53.555 55.300 -0.360 0.000 0.888 91 M CB 2.155 34.645 32.600 -0.183 0.000 1.731 91 M HN -0.199 nan 8.290 nan 0.000 0.493 92 P HA 0.062 nan 4.420 nan 0.000 0.266 92 P C -1.328 175.813 177.300 -0.265 0.000 1.193 92 P CA -0.331 62.417 63.100 -0.586 0.000 0.770 92 P CB 0.238 31.712 31.700 -0.377 0.000 0.836 93 V N -0.189 119.612 119.914 -0.189 0.000 2.547 93 V HA 0.881 5.001 4.120 -0.000 0.000 0.299 93 V C -0.275 175.775 176.094 -0.073 0.000 1.040 93 V CA -1.051 61.181 62.300 -0.114 0.000 0.913 93 V CB 1.242 32.997 31.823 -0.114 0.000 0.992 93 V HN 0.613 nan 8.190 nan 0.000 0.449 94 A N 2.562 125.356 122.820 -0.043 0.000 2.380 94 A HA 0.808 5.128 4.320 -0.000 0.000 0.315 94 A C 0.257 177.832 177.584 -0.014 0.000 1.101 94 A CA 0.184 52.204 52.037 -0.028 0.000 0.771 94 A CB 1.357 20.339 19.000 -0.031 0.000 1.287 94 A HN 1.507 nan 8.150 nan 0.000 0.436 95 E N -0.473 119.724 120.200 -0.005 0.000 3.229 95 E HA -0.330 4.020 4.350 -0.000 0.000 0.354 95 E C 0.896 177.486 176.600 -0.016 0.000 1.487 95 E CA 1.765 58.164 56.400 -0.002 0.000 1.617 95 E CB -1.019 28.678 29.700 -0.005 0.000 1.768 95 E HN 0.802 nan 8.360 nan 0.000 0.497 96 E N 0.719 120.909 120.200 -0.017 0.000 2.265 96 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 96 E C 1.323 177.910 176.600 -0.023 0.000 0.996 96 E CA 1.914 58.298 56.400 -0.028 0.000 0.832 96 E CB -0.342 29.348 29.700 -0.016 0.000 0.756 96 E HN 0.341 nan 8.360 nan 0.000 0.491 97 D N -0.674 119.725 120.400 -0.003 0.000 2.371 97 D HA -0.050 4.590 4.640 -0.000 0.000 0.221 97 D C 1.450 177.798 176.300 0.080 0.000 0.986 97 D CA 0.433 54.454 54.000 0.034 0.000 0.899 97 D CB 0.038 40.859 40.800 0.035 0.000 0.902 97 D HN 0.372 nan 8.370 nan 0.000 0.530 98 I N -0.112 120.463 120.570 0.008 0.000 2.480 98 I HA -0.095 4.075 4.170 -0.000 0.000 0.251 98 I C 2.451 178.533 176.117 -0.059 0.000 1.124 98 I CA 0.147 61.441 61.300 -0.011 0.000 1.444 98 I CB -0.022 37.901 38.000 -0.128 0.000 1.098 98 I HN -0.147 nan 8.210 nan 0.000 0.428 99 R N 1.374 121.786 120.500 -0.148 0.000 2.159 99 R HA -0.218 4.121 4.340 -0.000 0.000 0.252 99 R C -0.624 175.612 176.300 -0.106 0.000 1.144 99 R CA 2.317 58.316 56.100 -0.169 0.000 0.961 99 R CB -1.231 29.005 30.300 -0.107 0.000 0.877 99 R HN 0.240 nan 8.270 nan 0.000 0.444 100 P HA -0.110 nan 4.420 nan 0.000 0.225 100 P C 0.049 177.165 177.300 -0.308 0.000 1.148 100 P CA 1.206 64.176 63.100 -0.216 0.000 0.779 100 P CB 0.060 31.579 31.700 -0.300 0.000 0.780 101 Y N -1.634 118.635 120.300 -0.051 0.000 2.478 101 Y HA 0.125 4.674 4.550 -0.000 0.000 0.261 101 Y C 1.052 176.943 175.900 -0.014 0.000 1.127 101 Y CA -0.231 57.865 58.100 -0.006 0.000 1.288 101 Y CB 0.181 38.643 38.460 0.003 0.000 1.084 101 Y HN -0.170 nan 8.280 nan 0.000 0.530 102 I N 0.406 120.995 120.570 0.032 0.000 2.312 102 I HA 0.092 4.262 4.170 -0.000 0.000 0.291 102 I C 0.687 176.865 176.117 0.102 0.000 1.031 102 I CA -0.562 60.754 61.300 0.025 0.000 1.293 102 I CB 0.779 38.625 38.000 -0.256 0.000 1.403 102 I HN -0.075 nan 8.210 nan 0.000 0.484 103 S N 7.286 123.089 115.700 0.172 0.000 2.568 103 S HA 0.218 4.688 4.470 -0.000 0.000 0.282 103 S C 0.351 175.045 174.600 0.157 0.000 1.338 103 S CA -0.272 58.020 58.200 0.152 0.000 1.045 103 S CB 0.447 63.754 63.200 0.179 0.000 0.873 103 S HN 0.425 nan 8.310 nan 0.000 0.516 104 R N 1.459 121.997 120.500 0.063 0.000 2.691 104 R HA 0.695 5.035 4.340 -0.000 0.000 0.259 104 R C -0.137 176.187 176.300 0.041 0.000 1.048 104 R CA -0.599 55.480 56.100 -0.034 0.000 1.086 104 R CB 0.450 30.668 30.300 -0.137 0.000 1.166 104 R HN 0.901 nan 8.270 nan 0.000 0.526 105 c N -2.441 116.151 118.600 -0.013 0.000 3.288 105 c HA 0.845 5.415 4.570 -0.000 0.000 0.318 105 c C -0.531 173.494 174.090 -0.110 0.000 1.356 105 c CA -0.834 55.459 56.329 -0.060 0.000 1.359 105 c CB 1.881 44.378 42.510 -0.021 0.000 1.688 105 c HN 0.647 nan 8.230 nan 0.000 0.467 106 S N -0.006 115.577 115.700 -0.195 0.000 2.540 106 S HA 0.743 5.212 4.470 -0.000 0.000 0.275 106 S C -1.081 173.316 174.600 -0.339 0.000 1.123 106 S CA -0.459 57.608 58.200 -0.223 0.000 0.907 106 S CB 1.828 64.938 63.200 -0.150 0.000 1.081 106 S HN 0.857 nan 8.310 nan 0.000 0.476 107 V N 2.202 121.802 119.914 -0.522 0.000 2.398 107 V HA 0.487 4.606 4.120 -0.000 0.000 0.286 107 V C -0.450 175.400 176.094 -0.407 0.000 1.026 107 V CA -0.541 61.388 62.300 -0.618 0.000 0.868 107 V CB 0.839 31.899 31.823 -1.271 0.000 0.982 107 V HN 1.054 nan 8.190 nan 0.000 0.443 108 c N 3.340 121.783 118.600 -0.261 0.000 2.455 108 c HA 0.540 5.110 4.570 -0.000 0.000 0.320 108 c C 0.231 174.255 174.090 -0.109 0.000 1.226 108 c CA -1.011 55.231 56.329 -0.146 0.000 1.569 108 c CB 1.048 43.515 42.510 -0.071 0.000 2.200 108 c HN 0.905 nan 8.230 nan 0.000 0.491 109 E N 1.846 122.005 120.200 -0.068 0.000 2.292 109 E HA 0.447 4.797 4.350 -0.000 0.000 0.265 109 E C 0.073 176.681 176.600 0.012 0.000 1.093 109 E CA 0.291 56.673 56.400 -0.030 0.000 0.922 109 E CB 0.353 30.048 29.700 -0.009 0.000 1.001 109 E HN 0.820 nan 8.360 nan 0.000 0.444 110 A N 5.667 128.520 122.820 0.055 0.000 2.295 110 A HA 0.511 4.830 4.320 -0.000 0.000 0.318 110 A C -1.741 175.899 177.584 0.094 0.000 1.134 110 A CA -1.412 50.695 52.037 0.118 0.000 0.827 110 A CB 0.718 19.890 19.000 0.286 0.000 1.136 110 A HN 0.636 nan 8.150 nan 0.000 0.493 111 P HA 0.060 nan 4.420 nan 0.000 0.217 111 P C 0.349 177.636 177.300 -0.021 0.000 1.150 111 P CA 2.068 65.171 63.100 0.004 0.000 0.832 111 P CB 0.247 31.936 31.700 -0.019 0.000 0.787 112 A N -1.988 120.808 122.820 -0.039 0.000 2.557 112 A HA 0.536 4.856 4.320 -0.000 0.000 0.292 112 A C -0.821 176.628 177.584 -0.226 0.000 1.139 112 A CA -0.478 51.483 52.037 -0.127 0.000 0.665 112 A CB 0.542 19.396 19.000 -0.242 0.000 1.285 112 A HN -0.071 nan 8.150 nan 0.000 0.433 113 V N -1.191 118.492 119.914 -0.384 0.000 2.924 113 V HA 0.735 4.855 4.120 -0.000 0.000 0.305 113 V C 0.314 176.011 176.094 -0.662 0.000 1.073 113 V CA 0.273 62.069 62.300 -0.840 0.000 1.098 113 V CB 0.884 32.447 31.823 -0.433 0.000 1.000 113 V HN 2.195 nan 8.190 nan 0.000 0.484 114 A N 5.779 128.027 122.820 -0.952 0.000 2.374 114 A HA 0.933 5.253 4.320 -0.000 0.000 0.317 114 A C -0.389 177.137 177.584 -0.096 0.000 1.094 114 A CA -0.542 51.343 52.037 -0.253 0.000 0.765 114 A CB 1.234 20.156 19.000 -0.130 0.000 1.268 114 A HN 1.788 nan 8.150 nan 0.000 0.438 115 I N -2.006 118.543 120.570 -0.034 0.000 3.264 115 I HA 0.952 5.122 4.170 -0.000 0.000 0.315 115 I C -0.253 175.760 176.117 -0.174 0.000 1.154 115 I CA -1.346 59.890 61.300 -0.106 0.000 0.962 115 I CB 2.179 40.039 38.000 -0.233 0.000 1.265 115 I HN 0.734 nan 8.210 nan 0.000 0.463 116 A N 1.987 124.717 122.820 -0.149 0.000 2.365 116 A HA 0.846 5.166 4.320 -0.000 0.000 0.318 116 A C -0.650 176.776 177.584 -0.263 0.000 1.091 116 A CA -0.576 51.333 52.037 -0.215 0.000 0.763 116 A CB 1.614 20.558 19.000 -0.092 0.000 1.248 116 A HN 1.124 nan 8.150 nan 0.000 0.442 117 V N -0.015 119.667 119.914 -0.386 0.000 2.735 117 V HA 0.713 4.833 4.120 -0.000 0.000 0.310 117 V C -0.762 175.061 176.094 -0.453 0.000 1.061 117 V CA -0.705 61.416 62.300 -0.298 0.000 0.913 117 V CB 1.683 33.366 31.823 -0.233 0.000 1.005 117 V HN 0.887 nan 8.190 nan 0.000 0.428 118 H N 2.599 121.644 119.070 -0.041 0.000 2.600 118 H HA 0.437 4.993 4.556 -0.000 0.000 0.357 118 H C 0.542 175.856 175.328 -0.024 0.000 1.106 118 H CA 0.133 56.176 56.048 -0.008 0.000 1.193 118 H CB 2.477 32.255 29.762 0.026 0.000 1.594 118 H HN 0.883 nan 8.280 nan 0.000 0.526 119 S N 1.681 117.423 115.700 0.070 0.000 2.470 119 S HA -0.077 4.393 4.470 -0.000 0.000 0.222 119 S C 0.593 175.214 174.600 0.034 0.000 1.024 119 S CA 0.041 58.249 58.200 0.013 0.000 0.931 119 S CB 0.155 63.331 63.200 -0.039 0.000 0.791 119 S HN 0.741 nan 8.310 nan 0.000 0.513 120 Q N 0.530 120.376 119.800 0.076 0.000 2.475 120 Q HA -0.201 4.138 4.340 -0.000 0.000 0.280 120 Q C -0.870 175.149 176.000 0.031 0.000 1.234 120 Q CA 1.084 56.927 55.803 0.066 0.000 0.873 120 Q CB -1.967 26.797 28.738 0.044 0.000 1.256 120 Q HN 0.812 nan 8.270 nan 0.000 0.475 121 D N -2.272 118.141 120.400 0.023 0.000 2.599 121 D HA 0.363 5.003 4.640 -0.000 0.000 0.252 121 D C 0.803 177.100 176.300 -0.006 0.000 1.232 121 D CA -0.006 53.991 54.000 -0.006 0.000 0.819 121 D CB 1.554 42.339 40.800 -0.026 0.000 1.401 121 D HN -0.072 nan 8.370 nan 0.000 0.429 122 V N -0.408 119.495 119.914 -0.017 0.000 2.759 122 V HA 0.082 4.202 4.120 -0.000 0.000 0.256 122 V C 0.895 176.974 176.094 -0.026 0.000 1.080 122 V CA 1.175 63.468 62.300 -0.012 0.000 1.101 122 V CB -1.157 30.657 31.823 -0.015 0.000 0.698 122 V HN 0.463 nan 8.190 nan 0.000 0.477 123 S N 0.339 116.017 115.700 -0.038 0.000 2.592 123 S HA 0.570 5.039 4.470 -0.000 0.000 0.271 123 S C -0.186 174.371 174.600 -0.072 0.000 1.326 123 S CA -0.615 57.554 58.200 -0.052 0.000 1.024 123 S CB 0.889 64.047 63.200 -0.069 0.000 0.921 123 S HN 0.353 nan 8.310 nan 0.000 0.527 124 I N 3.348 123.875 120.570 -0.070 0.000 2.441 124 I HA 0.275 4.444 4.170 -0.000 0.000 0.287 124 I C -1.812 174.233 176.117 -0.120 0.000 1.049 124 I CA -2.249 59.006 61.300 -0.075 0.000 1.381 124 I CB 0.877 38.857 38.000 -0.034 0.000 1.409 124 I HN 0.527 nan 8.210 nan 0.000 0.523 125 P HA 0.098 nan 4.420 nan 0.000 0.271 125 P C -0.830 176.416 177.300 -0.091 0.000 1.216 125 P CA 0.026 63.025 63.100 -0.170 0.000 0.771 125 P CB 0.335 31.957 31.700 -0.129 0.000 0.864 126 H N 0.230 119.260 119.070 -0.065 0.000 2.707 126 H HA 0.158 4.714 4.556 -0.000 0.000 0.359 126 H C 0.420 175.693 175.328 -0.091 0.000 1.113 126 H CA -0.765 55.246 56.048 -0.062 0.000 1.422 126 H CB 0.502 30.238 29.762 -0.043 0.000 1.443 126 H HN 0.435 nan 8.280 nan 0.000 0.591 127 c N 3.863 122.496 118.600 0.055 0.000 2.605 127 c HA 0.121 4.691 4.570 -0.000 0.000 0.404 127 c C -1.544 172.521 174.090 -0.041 0.000 1.284 127 c CA -1.133 55.175 56.329 -0.035 0.000 2.199 127 c CB -0.259 42.262 42.510 0.018 0.000 2.647 127 c HN 0.667 nan 8.230 nan 0.000 0.604 128 P HA 0.182 nan 4.420 nan 0.000 0.268 128 P C -0.667 176.683 177.300 0.083 0.000 1.208 128 P CA 0.171 63.170 63.100 -0.167 0.000 0.777 128 P CB 0.369 31.728 31.700 -0.568 0.000 0.875 129 A N 2.162 125.044 122.820 0.102 0.000 2.524 129 A HA 0.422 4.742 4.320 -0.000 0.000 0.250 129 A C 1.440 179.173 177.584 0.249 0.000 1.078 129 A CA 0.769 52.885 52.037 0.131 0.000 0.761 129 A CB -1.385 17.662 19.000 0.078 0.000 1.012 129 A HN 0.884 nan 8.150 nan 0.000 0.500 130 G N 0.809 109.719 108.800 0.183 0.000 2.176 130 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.232 130 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.232 130 G C -0.311 174.605 174.900 0.028 0.000 0.986 130 G CA 0.176 45.336 45.100 0.100 0.000 0.643 130 G HN 0.807 nan 8.290 nan 0.000 0.522 131 W N 0.972 122.242 121.300 -0.051 0.000 2.781 131 W HA 0.801 5.460 4.660 -0.000 0.000 0.345 131 W C 0.579 177.061 176.519 -0.063 0.000 1.085 131 W CA -1.087 56.219 57.345 -0.065 0.000 1.198 131 W CB 0.936 30.350 29.460 -0.078 0.000 1.423 131 W HN 0.375 nan 8.180 nan 0.000 0.532 132 R N 0.588 121.171 120.500 0.137 0.000 2.711 132 R HA 0.781 5.121 4.340 -0.000 0.000 0.284 132 R C -0.185 176.143 176.300 0.047 0.000 0.968 132 R CA -0.864 55.274 56.100 0.063 0.000 0.924 132 R CB 1.815 32.125 30.300 0.017 0.000 1.162 132 R HN 0.318 nan 8.270 nan 0.000 0.465 133 S N 1.695 117.408 115.700 0.021 0.000 2.564 133 S HA 0.203 4.673 4.470 -0.000 0.000 0.278 133 S C 0.687 175.285 174.600 -0.004 0.000 1.333 133 S CA -0.658 57.535 58.200 -0.011 0.000 1.048 133 S CB 0.422 63.623 63.200 0.002 0.000 0.900 133 S HN 0.687 nan 8.310 nan 0.000 0.505 134 L N 2.612 123.799 121.223 -0.061 0.000 2.526 134 L HA 0.446 4.786 4.340 -0.000 0.000 0.210 134 L C -0.106 176.912 176.870 0.247 0.000 1.048 134 L CA -0.185 54.678 54.840 0.037 0.000 0.852 134 L CB 0.189 42.183 42.059 -0.108 0.000 1.128 134 L HN 0.870 nan 8.230 nan 0.000 0.482 135 W N 0.505 121.833 121.300 0.047 0.000 3.064 135 W HA 0.549 5.209 4.660 -0.000 0.000 0.328 135 W C -1.718 174.821 176.519 0.033 0.000 1.210 135 W CA -1.759 55.613 57.345 0.045 0.000 1.178 135 W CB -0.055 29.441 29.460 0.060 0.000 1.416 135 W HN -0.044 nan 8.180 nan 0.000 0.568 136 I N 0.827 121.604 120.570 0.346 0.000 2.910 136 I HA 1.109 5.279 4.170 -0.000 0.000 0.310 136 I C 0.212 176.502 176.117 0.290 0.000 1.043 136 I CA -0.662 60.751 61.300 0.188 0.000 1.053 136 I CB 1.996 40.039 38.000 0.071 0.000 1.242 136 I HN 1.086 nan 8.210 nan 0.000 0.452 137 G N 1.768 110.651 108.800 0.139 0.000 2.529 137 G HA2 0.424 4.384 3.960 -0.000 0.000 0.238 137 G HA3 0.424 4.384 3.960 -0.000 0.000 0.238 137 G C -2.245 172.609 174.900 -0.077 0.000 1.207 137 G CA -0.646 44.550 45.100 0.159 0.000 0.928 137 G HN 0.590 nan 8.290 nan 0.000 0.495 138 Y N 0.405 120.929 120.300 0.373 0.000 2.446 138 Y HA 0.581 5.131 4.550 -0.000 0.000 0.345 138 Y C 0.556 176.865 175.900 0.682 0.000 0.984 138 Y CA -0.610 57.763 58.100 0.455 0.000 1.058 138 Y CB 2.540 41.217 38.460 0.363 0.000 1.220 138 Y HN 0.300 nan 8.280 nan 0.000 0.455 139 S N 3.640 119.820 115.700 0.799 0.000 2.519 139 S HA 0.053 4.523 4.470 -0.000 0.000 0.320 139 S C -0.739 174.284 174.600 0.706 0.000 1.179 139 S CA -0.173 58.454 58.200 0.712 0.000 1.173 139 S CB -0.890 62.622 63.200 0.521 0.000 1.224 139 S HN 0.398 nan 8.310 nan 0.000 0.542 140 F N 4.925 125.016 119.950 0.234 0.000 2.390 140 F HA 0.370 4.897 4.527 -0.000 0.000 0.361 140 F C 0.392 176.059 175.800 -0.222 0.000 1.124 140 F CA -1.383 56.372 58.000 -0.407 0.000 1.149 140 F CB 0.417 39.162 39.000 -0.424 0.000 1.160 140 F HN 0.393 nan 8.300 nan 0.000 0.501 141 L N 6.904 127.877 121.223 -0.417 0.000 2.185 141 L HA 0.359 4.699 4.340 -0.000 0.000 0.198 141 L C 0.230 176.759 176.870 -0.568 0.000 1.079 141 L CA 1.347 55.952 54.840 -0.391 0.000 0.780 141 L CB -0.192 41.762 42.059 -0.175 0.000 0.955 141 L HN 0.676 nan 8.230 nan 0.000 0.462 142 M N -2.194 117.084 119.600 -0.536 0.000 2.924 142 M HA 0.447 4.926 4.480 -0.000 0.000 0.271 142 M C -1.578 174.612 176.300 -0.185 0.000 1.280 142 M CA -0.820 54.156 55.300 -0.540 0.000 0.813 142 M CB 2.320 34.555 32.600 -0.609 0.000 1.658 142 M HN 0.192 nan 8.290 nan 0.000 0.467 143 H N -1.316 117.614 119.070 -0.233 0.000 3.014 143 H HA 0.809 5.364 4.556 -0.000 0.000 0.337 143 H C -1.999 173.326 175.328 -0.005 0.000 1.320 143 H CA -0.329 55.769 56.048 0.084 0.000 1.128 143 H CB 1.756 31.443 29.762 -0.125 0.000 1.862 143 H HN 1.021 nan 8.280 nan 0.000 0.536 144 T N -1.693 113.098 114.554 0.395 0.000 2.868 144 T HA 0.808 5.158 4.350 -0.000 0.000 0.306 144 T C -0.328 174.648 174.700 0.459 0.000 1.224 144 T CA -0.043 62.218 62.100 0.267 0.000 1.012 144 T CB 2.191 71.228 68.868 0.281 0.000 1.221 144 T HN 1.076 nan 8.240 nan 0.000 0.499 145 A N 1.397 124.420 122.820 0.338 0.000 2.363 145 A HA 0.981 5.301 4.320 -0.000 0.000 0.180 145 A C 0.652 178.388 177.584 0.252 0.000 1.219 145 A CA -0.110 52.155 52.037 0.381 0.000 1.864 145 A CB -0.348 18.992 19.000 0.567 0.000 2.313 145 A HN 1.863 nan 8.150 nan 0.000 0.894 146 A N -0.015 122.971 122.820 0.276 0.000 2.546 146 A HA 0.492 4.811 4.320 -0.000 0.000 0.243 146 A C 1.585 179.248 177.584 0.132 0.000 1.063 146 A CA 1.225 53.368 52.037 0.178 0.000 0.757 146 A CB -1.299 17.823 19.000 0.203 0.000 0.991 146 A HN 2.685 nan 8.150 nan 0.000 0.503 147 G N 2.482 111.337 108.800 0.091 0.000 2.611 147 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.301 147 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.301 147 G C 0.282 175.230 174.900 0.081 0.000 1.233 147 G CA 1.073 46.215 45.100 0.072 0.000 0.993 147 G HN 1.730 nan 8.290 nan 0.000 0.553 148 D N 0.529 120.958 120.400 0.049 0.000 2.501 148 D HA 0.299 4.939 4.640 -0.000 0.000 0.224 148 D C 0.339 176.622 176.300 -0.027 0.000 1.202 148 D CA -0.021 53.997 54.000 0.029 0.000 0.829 148 D CB 0.202 41.005 40.800 0.006 0.000 1.023 148 D HN 0.396 nan 8.370 nan 0.000 0.499 149 E N 0.402 120.598 120.200 -0.008 0.000 2.349 149 E HA 0.601 4.950 4.350 -0.000 0.000 0.265 149 E C 0.775 177.262 176.600 -0.189 0.000 1.064 149 E CA -0.044 56.312 56.400 -0.074 0.000 0.886 149 E CB 1.633 31.350 29.700 0.028 0.000 1.036 149 E HN 0.370 nan 8.360 nan 0.000 0.413 150 G N -0.193 108.311 108.800 -0.493 0.000 2.566 150 G HA2 0.474 4.434 3.960 -0.000 0.000 0.138 150 G HA3 0.474 4.434 3.960 -0.000 0.000 0.138 150 G C -0.310 173.897 174.900 -1.155 0.000 1.133 150 G CA 0.164 44.712 45.100 -0.919 0.000 1.037 150 G HN 0.801 nan 8.290 nan 0.000 0.491 151 G N -2.104 105.843 108.800 -1.422 0.000 2.348 151 G HA2 0.822 4.781 3.960 -0.000 0.000 0.296 151 G HA3 0.822 4.781 3.960 -0.000 0.000 0.296 151 G C -0.424 173.802 174.900 -1.124 0.000 1.258 151 G CA 0.822 45.274 45.100 -1.080 0.000 0.868 151 G HN 2.195 nan 8.290 nan 0.000 0.488 152 G N -1.430 106.985 108.800 -0.640 0.000 2.576 152 G HA2 0.586 4.546 3.960 -0.000 0.000 0.290 152 G HA3 0.586 4.546 3.960 -0.000 0.000 0.290 152 G C -1.631 173.062 174.900 -0.346 0.000 1.442 152 G CA -0.482 44.307 45.100 -0.519 0.000 0.792 152 G HN 0.520 nan 8.290 nan 0.000 0.491 153 Q N -0.199 119.391 119.800 -0.351 0.000 2.204 153 Q HA 0.612 4.952 4.340 -0.000 0.000 0.254 153 Q C -0.025 175.885 176.000 -0.150 0.000 0.981 153 Q CA -0.760 54.919 55.803 -0.208 0.000 0.897 153 Q CB 1.707 30.340 28.738 -0.176 0.000 1.273 153 Q HN 0.527 nan 8.270 nan 0.000 0.464 154 S N 0.784 116.443 115.700 -0.069 0.000 2.489 154 S HA 0.222 4.692 4.470 -0.000 0.000 0.277 154 S C 1.140 175.741 174.600 0.002 0.000 1.230 154 S CA -0.470 57.705 58.200 -0.042 0.000 1.053 154 S CB 0.109 63.305 63.200 -0.006 0.000 0.955 154 S HN 0.581 nan 8.310 nan 0.000 0.488 155 L N 4.841 126.047 121.223 -0.029 0.000 2.353 155 L HA -0.000 4.340 4.340 -0.000 0.000 0.220 155 L C 2.072 179.055 176.870 0.188 0.000 1.133 155 L CA 0.559 55.407 54.840 0.013 0.000 0.798 155 L CB -0.284 41.682 42.059 -0.155 0.000 0.922 155 L HN 0.633 nan 8.230 nan 0.000 0.445 156 V N -1.791 118.179 119.914 0.093 0.000 3.608 156 V HA 0.074 4.193 4.120 -0.000 0.000 0.269 156 V C 1.153 177.290 176.094 0.071 0.000 1.245 156 V CA 0.118 62.457 62.300 0.065 0.000 1.138 156 V CB 0.585 32.421 31.823 0.020 0.000 0.841 156 V HN 0.333 nan 8.190 nan 0.000 0.451 157 S N 0.128 115.892 115.700 0.108 0.000 2.554 157 S HA 0.389 4.859 4.470 -0.000 0.000 0.278 157 S C -1.393 173.310 174.600 0.173 0.000 1.242 157 S CA -1.057 57.224 58.200 0.136 0.000 1.051 157 S CB 1.512 64.788 63.200 0.128 0.000 0.986 157 S HN 0.228 nan 8.310 nan 0.000 0.502 158 P HA 0.012 nan 4.420 nan 0.000 0.221 158 P C 1.357 178.893 177.300 0.393 0.000 1.145 158 P CA 0.935 64.185 63.100 0.250 0.000 0.795 158 P CB -0.153 31.718 31.700 0.285 0.000 0.775 159 G N -0.035 108.959 108.800 0.322 0.000 2.498 159 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 159 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 159 G C 1.415 176.505 174.900 0.318 0.000 1.119 159 G CA 0.971 46.262 45.100 0.318 0.000 0.766 159 G HN 0.424 nan 8.290 nan 0.000 0.552 160 S N -1.991 113.886 115.700 0.295 0.000 2.593 160 S HA 0.147 4.616 4.470 -0.000 0.000 0.217 160 S C 0.686 175.578 174.600 0.486 0.000 0.966 160 S CA -0.126 58.258 58.200 0.308 0.000 0.914 160 S CB -0.158 63.186 63.200 0.240 0.000 0.776 160 S HN 0.174 nan 8.310 nan 0.000 0.523 161 c N 2.832 121.721 118.600 0.481 0.000 2.492 161 c HA 0.574 5.144 4.570 -0.000 0.000 0.284 161 c C -0.226 174.221 174.090 0.595 0.000 1.082 161 c CA -1.191 55.446 56.329 0.513 0.000 1.555 161 c CB -1.416 41.298 42.510 0.339 0.000 1.798 161 c HN 0.604 nan 8.230 nan 0.000 0.413 162 L N 5.083 126.632 121.223 0.543 0.000 2.349 162 L HA 0.290 4.630 4.340 -0.000 0.000 0.275 162 L C 1.581 178.684 176.870 0.389 0.000 1.115 162 L CA 0.038 55.118 54.840 0.401 0.000 0.820 162 L CB 0.871 43.133 42.059 0.338 0.000 1.135 162 L HN 0.645 nan 8.230 nan 0.000 0.445 163 E N 0.880 121.193 120.200 0.189 0.000 2.171 163 E HA -0.202 4.147 4.350 -0.000 0.000 0.197 163 E C -0.144 176.633 176.600 0.296 0.000 0.997 163 E CA 1.252 57.757 56.400 0.174 0.000 0.810 163 E CB 0.121 29.806 29.700 -0.024 0.000 0.738 163 E HN 0.516 nan 8.360 nan 0.000 0.467 164 D N -1.522 119.051 120.400 0.288 0.000 2.947 164 D HA 0.101 4.740 4.640 -0.000 0.000 0.224 164 D C -1.373 174.994 176.300 0.112 0.000 1.230 164 D CA -0.794 53.377 54.000 0.284 0.000 0.871 164 D CB 0.931 41.810 40.800 0.132 0.000 1.671 164 D HN -0.156 nan 8.370 nan 0.000 0.507 165 F N 3.379 123.075 119.950 -0.423 0.000 2.607 165 F HA 0.344 4.870 4.527 -0.000 0.000 0.374 165 F C -0.171 175.370 175.800 -0.432 0.000 1.104 165 F CA 0.446 57.956 58.000 -0.816 0.000 1.296 165 F CB 0.357 38.531 39.000 -1.376 0.000 1.085 165 F HN 0.205 nan 8.300 nan 0.000 0.584 166 R N 4.869 124.580 120.500 -1.315 0.000 2.515 166 R HA 0.472 4.812 4.340 -0.000 0.000 0.291 166 R C 0.469 176.251 176.300 -0.864 0.000 1.046 166 R CA -0.272 55.326 56.100 -0.837 0.000 0.914 166 R CB 1.663 31.797 30.300 -0.275 0.000 1.191 166 R HN 0.812 nan 8.270 nan 0.000 0.435 167 A N 1.803 124.208 122.820 -0.693 0.000 1.883 167 A HA -0.084 4.235 4.320 -0.000 0.000 0.217 167 A C 0.745 178.329 177.584 -0.001 0.000 1.186 167 A CA 1.482 53.387 52.037 -0.219 0.000 0.624 167 A CB 0.074 19.062 19.000 -0.021 0.000 0.822 167 A HN 0.575 nan 8.150 nan 0.000 0.444 168 T N 0.455 114.978 114.554 -0.052 0.000 3.241 168 T HA 0.392 4.742 4.350 -0.000 0.000 0.387 168 T C -2.399 172.325 174.700 0.040 0.000 1.451 168 T CA -0.772 61.320 62.100 -0.012 0.000 1.363 168 T CB 1.544 70.365 68.868 -0.079 0.000 1.074 168 T HN 0.308 nan 8.240 nan 0.000 0.598 169 P HA 0.152 nan 4.420 nan 0.000 0.249 169 P C -0.289 177.193 177.300 0.304 0.000 1.241 169 P CA -0.009 63.168 63.100 0.127 0.000 0.781 169 P CB -0.358 31.297 31.700 -0.074 0.000 1.088 170 F N -1.461 118.591 119.950 0.170 0.000 2.626 170 F HA 0.687 5.214 4.527 -0.000 0.000 0.311 170 F C -1.278 174.573 175.800 0.085 0.000 1.088 170 F CA -2.237 55.857 58.000 0.157 0.000 0.949 170 F CB 0.903 39.986 39.000 0.140 0.000 1.322 170 F HN -0.299 nan 8.300 nan 0.000 0.461 171 I N 1.241 121.857 120.570 0.078 0.000 2.740 171 I HA 0.445 4.615 4.170 -0.000 0.000 0.303 171 I C -1.200 174.925 176.117 0.014 0.000 1.044 171 I CA -0.691 60.416 61.300 -0.321 0.000 1.064 171 I CB 2.076 39.787 38.000 -0.482 0.000 1.249 171 I HN 0.941 nan 8.210 nan 0.000 0.433 172 E N 5.997 126.111 120.200 -0.143 0.000 2.151 172 E HA 0.387 4.737 4.350 -0.000 0.000 0.275 172 E C -1.754 174.746 176.600 -0.167 0.000 0.936 172 E CA -0.656 55.564 56.400 -0.300 0.000 0.777 172 E CB 1.268 30.877 29.700 -0.152 0.000 1.108 172 E HN 0.634 nan 8.360 nan 0.000 0.401 173 c N 4.216 122.711 118.600 -0.175 0.000 2.322 173 c HA 0.321 4.891 4.570 -0.000 0.000 0.324 173 c C 0.286 174.335 174.090 -0.068 0.000 1.284 173 c CA -0.828 55.491 56.329 -0.016 0.000 1.606 173 c CB -0.054 42.556 42.510 0.166 0.000 2.251 173 c HN 0.831 nan 8.230 nan 0.000 0.502 174 N N 1.895 120.576 118.700 -0.032 0.000 2.402 174 N HA 0.241 4.981 4.740 -0.000 0.000 0.259 174 N C 1.377 176.843 175.510 -0.074 0.000 1.167 174 N CA 0.309 53.331 53.050 -0.046 0.000 0.949 174 N CB 0.588 39.066 38.487 -0.014 0.000 1.212 174 N HN 0.873 nan 8.380 nan 0.000 0.493 175 G N 3.243 111.975 108.800 -0.114 0.000 2.764 175 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.219 175 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.219 175 G C 1.311 176.094 174.900 -0.195 0.000 1.259 175 G CA 1.162 46.148 45.100 -0.190 0.000 0.793 175 G HN 0.700 nan 8.290 nan 0.000 0.633 176 A N 0.009 122.717 122.820 -0.186 0.000 1.969 176 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 176 A C 2.351 179.870 177.584 -0.108 0.000 1.169 176 A CA 2.109 54.044 52.037 -0.170 0.000 0.635 176 A CB -0.364 18.545 19.000 -0.151 0.000 0.810 176 A HN 0.392 nan 8.150 nan 0.000 0.445 177 R N -0.478 119.973 120.500 -0.081 0.000 2.148 177 R HA 0.050 4.390 4.340 -0.000 0.000 0.227 177 R C 1.320 177.593 176.300 -0.046 0.000 1.103 177 R CA 1.341 57.409 56.100 -0.054 0.000 0.983 177 R CB -0.692 29.585 30.300 -0.038 0.000 0.874 177 R HN 0.902 nan 8.270 nan 0.000 0.451 178 G N -0.227 108.543 108.800 -0.049 0.000 2.147 178 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.244 178 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.244 178 G C -0.025 174.870 174.900 -0.007 0.000 1.005 178 G CA 0.721 45.805 45.100 -0.027 0.000 0.713 178 G HN 0.701 nan 8.290 nan 0.000 0.515 179 T N -2.991 111.556 114.554 -0.011 0.000 2.916 179 T HA 0.737 5.087 4.350 -0.000 0.000 0.292 179 T C -0.070 174.629 174.700 -0.002 0.000 1.055 179 T CA -0.299 61.791 62.100 -0.016 0.000 1.009 179 T CB 2.844 71.691 68.868 -0.035 0.000 1.118 179 T HN 0.767 nan 8.240 nan 0.000 0.497 180 c N 1.215 119.798 118.600 -0.028 0.000 2.779 180 c HA 0.992 5.562 4.570 -0.000 0.000 0.314 180 c C -0.584 173.463 174.090 -0.071 0.000 1.231 180 c CA -0.461 55.845 56.329 -0.039 0.000 1.652 180 c CB 1.179 43.659 42.510 -0.051 0.000 2.198 180 c HN 1.219 nan 8.230 nan 0.000 0.483 181 H N -1.078 117.822 119.070 -0.284 0.000 2.950 181 H HA 0.455 5.011 4.556 -0.000 0.000 0.307 181 H C -2.127 172.873 175.328 -0.546 0.000 1.403 181 H CA -0.615 55.172 56.048 -0.436 0.000 1.145 181 H CB 0.706 30.169 29.762 -0.498 0.000 1.844 181 H HN 0.625 nan 8.280 nan 0.000 0.515 182 Y N 1.894 121.557 120.300 -1.061 0.000 2.331 182 Y HA 0.400 4.949 4.550 -0.000 0.000 0.338 182 Y C -0.703 174.602 175.900 -0.993 0.000 0.976 182 Y CA -0.281 57.356 58.100 -0.772 0.000 1.137 182 Y CB 0.852 38.992 38.460 -0.534 0.000 1.172 182 Y HN 0.388 nan 8.280 nan 0.000 0.478 183 Y N 0.244 120.443 120.300 -0.168 0.000 2.487 183 Y HA 0.467 5.017 4.550 -0.000 0.000 0.337 183 Y C 1.072 176.917 175.900 -0.092 0.000 1.076 183 Y CA -0.875 57.157 58.100 -0.113 0.000 1.115 183 Y CB 1.801 40.243 38.460 -0.030 0.000 1.235 183 Y HN 0.716 nan 8.280 nan 0.000 0.468 184 A N 1.339 124.208 122.820 0.082 0.000 2.131 184 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 184 A C 1.479 179.001 177.584 -0.104 0.000 1.158 184 A CA 1.876 53.904 52.037 -0.016 0.000 0.665 184 A CB -0.766 18.236 19.000 0.004 0.000 0.795 184 A HN 0.829 nan 8.150 nan 0.000 0.460 185 N N -0.296 118.366 118.700 -0.062 0.000 2.322 185 N HA 0.023 4.762 4.740 -0.000 0.000 0.194 185 N C -0.150 175.222 175.510 -0.230 0.000 1.126 185 N CA 0.083 53.019 53.050 -0.190 0.000 0.845 185 N CB -0.248 38.216 38.487 -0.039 0.000 0.976 185 N HN 0.335 nan 8.380 nan 0.000 0.475 186 K N 0.618 120.949 120.400 -0.116 0.000 2.379 186 K HA 0.148 4.468 4.320 -0.000 0.000 0.284 186 K C -0.951 175.645 176.600 -0.007 0.000 1.044 186 K CA 0.096 56.401 56.287 0.030 0.000 0.974 186 K CB 0.516 32.944 32.500 -0.120 0.000 0.962 186 K HN 0.183 nan 8.250 nan 0.000 0.474 187 Y N 0.249 120.770 120.300 0.368 0.000 2.462 187 Y HA 0.194 4.744 4.550 -0.000 0.000 0.346 187 Y C 0.128 176.282 175.900 0.423 0.000 0.976 187 Y CA -1.040 57.209 58.100 0.248 0.000 1.044 187 Y CB 2.294 40.823 38.460 0.116 0.000 1.230 187 Y HN 0.587 nan 8.280 nan 0.000 0.455 188 S N 2.128 118.113 115.700 0.474 0.000 2.503 188 S HA 0.750 5.219 4.470 -0.000 0.000 0.301 188 S C -1.365 173.378 174.600 0.239 0.000 1.087 188 S CA -0.670 57.857 58.200 0.545 0.000 1.042 188 S CB 1.097 64.662 63.200 0.608 0.000 1.043 188 S HN 0.375 nan 8.310 nan 0.000 0.489 189 F N 1.152 121.160 119.950 0.096 0.000 2.495 189 F HA 0.728 5.255 4.527 -0.000 0.000 0.327 189 F C -0.777 174.934 175.800 -0.148 0.000 1.103 189 F CA -0.766 57.273 58.000 0.065 0.000 0.949 189 F CB 1.469 40.450 39.000 -0.032 0.000 1.142 189 F HN 0.651 nan 8.300 nan 0.000 0.457 190 W N 3.131 124.651 121.300 0.367 0.000 2.936 190 W HA 0.678 5.338 4.660 -0.000 0.000 0.338 190 W C -1.133 175.524 176.519 0.230 0.000 1.121 190 W CA -0.901 56.647 57.345 0.339 0.000 1.209 190 W CB 1.002 30.703 29.460 0.402 0.000 1.420 190 W HN 0.212 nan 8.180 nan 0.000 0.516 191 L N 2.567 124.028 121.223 0.396 0.000 2.456 191 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 191 L C 1.128 178.172 176.870 0.291 0.000 1.189 191 L CA 0.167 55.154 54.840 0.245 0.000 0.846 191 L CB 0.334 42.480 42.059 0.146 0.000 1.111 191 L HN 0.563 nan 8.230 nan 0.000 0.475 192 T N -1.640 113.044 114.554 0.217 0.000 2.881 192 T HA 0.411 4.761 4.350 -0.000 0.000 0.278 192 T C 0.111 174.898 174.700 0.145 0.000 0.982 192 T CA -0.837 61.401 62.100 0.230 0.000 0.989 192 T CB 1.403 70.419 68.868 0.247 0.000 1.058 192 T HN 0.649 nan 8.240 nan 0.000 0.529 193 T N -0.319 114.292 114.554 0.095 0.000 2.856 193 T HA 0.627 4.976 4.350 -0.000 0.000 0.292 193 T C -0.178 174.492 174.700 -0.051 0.000 0.980 193 T CA -0.870 61.235 62.100 0.007 0.000 1.091 193 T CB -0.021 68.822 68.868 -0.042 0.000 0.936 193 T HN 0.610 nan 8.240 nan 0.000 0.503 194 I N 5.026 125.575 120.570 -0.035 0.000 2.418 194 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 194 I C -1.334 174.756 176.117 -0.046 0.000 1.008 194 I CA -2.771 58.501 61.300 -0.046 0.000 1.104 194 I CB 2.784 40.766 38.000 -0.029 0.000 1.264 194 I HN 0.507 nan 8.210 nan 0.000 0.438 195 P HA -0.076 nan 4.420 nan 0.000 0.219 195 P C 0.214 177.503 177.300 -0.019 0.000 1.150 195 P CA 0.980 64.055 63.100 -0.041 0.000 0.814 195 P CB 0.301 31.973 31.700 -0.047 0.000 0.787 196 E N 0.013 120.208 120.200 -0.010 0.000 2.418 196 E HA -0.051 4.299 4.350 -0.000 0.000 0.261 196 E C 1.355 177.965 176.600 0.017 0.000 1.070 196 E CA 0.096 56.504 56.400 0.014 0.000 0.931 196 E CB 0.160 29.881 29.700 0.034 0.000 0.954 196 E HN -0.054 nan 8.360 nan 0.000 0.439 197 Q N 1.427 121.245 119.800 0.029 0.000 2.135 197 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 197 Q C 1.020 177.041 176.000 0.035 0.000 0.981 197 Q CA 2.219 58.037 55.803 0.024 0.000 0.856 197 Q CB 0.115 28.868 28.738 0.025 0.000 0.902 197 Q HN 0.551 nan 8.270 nan 0.000 0.425 198 S N -3.611 112.130 115.700 0.068 0.000 2.389 198 S HA 0.180 4.650 4.470 -0.000 0.000 0.261 198 S C -0.319 174.374 174.600 0.155 0.000 0.992 198 S CA -0.625 57.627 58.200 0.087 0.000 1.497 198 S CB -0.311 62.940 63.200 0.085 0.000 1.217 198 S HN 0.146 nan 8.310 nan 0.000 0.633 199 F N 3.003 122.950 119.950 -0.005 0.000 2.539 199 F HA 0.621 5.148 4.527 -0.000 0.000 0.328 199 F C -0.567 175.232 175.800 -0.001 0.000 1.148 199 F CA -0.393 57.605 58.000 -0.003 0.000 0.940 199 F CB 1.994 40.992 39.000 -0.003 0.000 1.194 199 F HN 0.270 nan 8.300 nan 0.000 0.438 200 Q N 4.443 124.032 119.800 -0.352 0.000 2.241 200 Q HA 0.613 4.952 4.340 -0.000 0.000 0.254 200 Q C 0.154 175.999 176.000 -0.259 0.000 0.917 200 Q CA -0.517 55.161 55.803 -0.207 0.000 0.919 200 Q CB 1.634 30.273 28.738 -0.165 0.000 1.237 200 Q HN 0.891 nan 8.270 nan 0.000 0.434 201 G N 1.523 110.294 108.800 -0.049 0.000 2.494 201 G HA2 0.140 4.100 3.960 -0.000 0.000 0.270 201 G HA3 0.140 4.100 3.960 -0.000 0.000 0.270 201 G C -0.639 174.244 174.900 -0.029 0.000 1.423 201 G CA -0.567 44.538 45.100 0.008 0.000 1.055 201 G HN 0.674 nan 8.290 nan 0.000 0.536 202 T N 2.613 117.169 114.554 0.003 0.000 2.765 202 T HA 0.174 4.524 4.350 -0.000 0.000 0.275 202 T C -1.963 172.732 174.700 -0.007 0.000 1.007 202 T CA -0.055 62.043 62.100 -0.003 0.000 1.175 202 T CB 0.285 69.159 68.868 0.010 0.000 0.993 202 T HN 0.198 nan 8.240 nan 0.000 0.510 203 P HA 0.202 nan 4.420 nan 0.000 0.271 203 P C -0.463 176.846 177.300 0.016 0.000 1.218 203 P CA -0.382 62.719 63.100 0.001 0.000 0.780 203 P CB 0.570 32.272 31.700 0.004 0.000 0.901 204 S N 2.075 117.793 115.700 0.030 0.000 2.464 204 S HA 0.535 5.005 4.470 -0.000 0.000 0.313 204 S C 0.158 174.785 174.600 0.044 0.000 1.078 204 S CA -0.705 57.514 58.200 0.033 0.000 1.096 204 S CB -0.858 62.362 63.200 0.034 0.000 1.032 204 S HN 0.561 nan 8.310 nan 0.000 0.498 205 A N 3.971 126.806 122.820 0.026 0.000 2.555 205 A HA 0.414 4.734 4.320 -0.000 0.000 0.233 205 A C 0.324 177.917 177.584 0.014 0.000 1.060 205 A CA 0.236 52.282 52.037 0.015 0.000 0.759 205 A CB 0.111 19.114 19.000 0.005 0.000 0.995 205 A HN 0.851 nan 8.150 nan 0.000 0.506 206 D N -1.170 119.224 120.400 -0.010 0.000 2.683 206 D HA 0.459 5.098 4.640 -0.000 0.000 0.246 206 D C -1.388 174.877 176.300 -0.059 0.000 1.238 206 D CA -0.123 53.866 54.000 -0.017 0.000 0.759 206 D CB 1.432 42.243 40.800 0.018 0.000 1.349 206 D HN 0.384 nan 8.370 nan 0.000 0.426 207 T N 2.040 116.567 114.554 -0.046 0.000 2.791 207 T HA 0.531 4.880 4.350 -0.000 0.000 0.288 207 T C -0.257 174.408 174.700 -0.058 0.000 0.999 207 T CA -0.523 61.544 62.100 -0.054 0.000 0.952 207 T CB 0.412 69.263 68.868 -0.028 0.000 0.938 207 T HN 0.159 nan 8.240 nan 0.000 0.444 208 L N 3.716 124.886 121.223 -0.089 0.000 2.264 208 L HA 0.485 4.824 4.340 -0.000 0.000 0.289 208 L C 1.381 178.211 176.870 -0.067 0.000 1.044 208 L CA -0.926 53.861 54.840 -0.087 0.000 0.807 208 L CB 0.925 42.897 42.059 -0.146 0.000 1.192 208 L HN 0.389 nan 8.230 nan 0.000 0.425 209 K N 2.553 122.924 120.400 -0.049 0.000 2.017 209 K HA 0.384 4.704 4.320 -0.000 0.000 0.207 209 K C 0.441 177.013 176.600 -0.047 0.000 1.035 209 K CA 0.922 57.187 56.287 -0.037 0.000 0.947 209 K CB 0.279 32.763 32.500 -0.026 0.000 0.749 209 K HN 0.771 nan 8.250 nan 0.000 0.443 210 A N -2.978 119.807 122.820 -0.058 0.000 2.544 210 A HA 0.476 4.796 4.320 -0.000 0.000 0.291 210 A C 0.483 178.024 177.584 -0.072 0.000 1.055 210 A CA 0.211 52.206 52.037 -0.071 0.000 0.651 210 A CB 0.379 19.352 19.000 -0.045 0.000 1.296 210 A HN 0.352 nan 8.150 nan 0.000 0.431 211 G N -0.973 107.777 108.800 -0.083 0.000 2.674 211 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.236 211 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.236 211 G C 0.701 175.556 174.900 -0.074 0.000 1.178 211 G CA 0.890 45.950 45.100 -0.067 0.000 0.721 211 G HN 1.340 nan 8.290 nan 0.000 0.515 212 L N 1.183 122.362 121.223 -0.074 0.000 2.653 212 L HA 0.468 4.808 4.340 -0.000 0.000 0.231 212 L C 2.466 179.282 176.870 -0.091 0.000 1.153 212 L CA 0.229 55.035 54.840 -0.056 0.000 0.933 212 L CB -0.661 41.383 42.059 -0.025 0.000 1.175 212 L HN 0.452 nan 8.230 nan 0.000 0.473 213 I N -0.176 120.282 120.570 -0.187 0.000 2.185 213 I HA -0.191 3.979 4.170 -0.000 0.000 0.235 213 I C 2.472 178.344 176.117 -0.409 0.000 1.069 213 I CA 0.686 61.780 61.300 -0.344 0.000 1.354 213 I CB -0.100 37.584 38.000 -0.527 0.000 1.093 213 I HN 0.202 nan 8.210 nan 0.000 0.411 214 R N 0.563 120.773 120.500 -0.483 0.000 2.139 214 R HA -0.187 4.152 4.340 -0.000 0.000 0.243 214 R C 2.141 178.393 176.300 -0.080 0.000 1.145 214 R CA 2.063 57.931 56.100 -0.388 0.000 0.976 214 R CB -0.778 29.342 30.300 -0.301 0.000 0.866 214 R HN 0.557 nan 8.270 nan 0.000 0.449 215 T N -3.494 111.028 114.554 -0.054 0.000 3.098 215 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 215 T C 1.324 176.025 174.700 0.002 0.000 1.145 215 T CA 1.159 63.256 62.100 -0.006 0.000 1.092 215 T CB -0.168 68.687 68.868 -0.021 0.000 0.908 215 T HN 0.426 nan 8.240 nan 0.000 0.526 216 H N -0.526 118.496 119.070 -0.079 0.000 2.652 216 H HA 0.431 4.987 4.556 -0.000 0.000 0.274 216 H C -0.088 175.231 175.328 -0.014 0.000 1.021 216 H CA -0.586 55.432 56.048 -0.051 0.000 1.187 216 H CB 0.340 30.054 29.762 -0.079 0.000 1.505 216 H HN 0.250 nan 8.280 nan 0.000 0.530 217 I N 1.335 121.977 120.570 0.120 0.000 2.336 217 I HA 0.084 4.253 4.170 -0.000 0.000 0.292 217 I C 0.543 176.827 176.117 0.278 0.000 0.991 217 I CA -0.327 61.091 61.300 0.198 0.000 1.227 217 I CB 1.229 39.281 38.000 0.086 0.000 1.366 217 I HN 0.106 nan 8.210 nan 0.000 0.466 218 S N 6.992 122.864 115.700 0.286 0.000 2.558 218 S HA 0.145 4.614 4.470 -0.000 0.000 0.288 218 S C 0.275 175.010 174.600 0.224 0.000 1.318 218 S CA -0.225 58.111 58.200 0.227 0.000 1.056 218 S CB 0.335 63.678 63.200 0.238 0.000 0.853 218 S HN 0.413 nan 8.310 nan 0.000 0.505 219 R N 2.002 122.552 120.500 0.082 0.000 2.573 219 R HA 0.652 4.991 4.340 -0.000 0.000 0.272 219 R C 0.063 176.368 176.300 0.009 0.000 1.009 219 R CA -0.630 55.438 56.100 -0.053 0.000 1.059 219 R CB 0.250 30.465 30.300 -0.141 0.000 1.112 219 R HN 0.888 nan 8.270 nan 0.000 0.517 220 c N -1.044 117.527 118.600 -0.048 0.000 3.285 220 c HA 0.770 5.340 4.570 -0.000 0.000 0.320 220 c C -0.911 173.100 174.090 -0.133 0.000 1.411 220 c CA -0.871 55.372 56.329 -0.143 0.000 1.429 220 c CB 1.914 44.290 42.510 -0.223 0.000 1.812 220 c HN 0.810 nan 8.230 nan 0.000 0.454 221 Q N 0.444 120.117 119.800 -0.213 0.000 2.309 221 Q HA 0.659 4.998 4.340 -0.000 0.000 0.273 221 Q C -1.947 173.865 176.000 -0.315 0.000 1.040 221 Q CA -0.394 55.291 55.803 -0.197 0.000 0.834 221 Q CB 2.353 31.010 28.738 -0.135 0.000 1.345 221 Q HN 0.801 nan 8.270 nan 0.000 0.414 222 V N 3.358 122.975 119.914 -0.495 0.000 2.407 222 V HA 0.498 4.617 4.120 -0.000 0.000 0.278 222 V C -0.457 175.384 176.094 -0.423 0.000 1.037 222 V CA -0.346 61.577 62.300 -0.628 0.000 0.900 222 V CB 0.962 31.949 31.823 -1.393 0.000 0.983 222 V HN 0.878 nan 8.190 nan 0.000 0.459 223 c N 5.718 124.176 118.600 -0.237 0.000 2.561 223 c HA 0.735 5.304 4.570 -0.000 0.000 0.319 223 c C -0.031 174.159 174.090 0.167 0.000 1.198 223 c CA -0.914 55.398 56.329 -0.028 0.000 1.665 223 c CB 1.415 43.938 42.510 0.022 0.000 2.258 223 c HN 0.921 nan 8.230 nan 0.000 0.493 224 M N 2.218 121.921 119.600 0.171 0.000 2.393 224 M HA 0.458 4.938 4.480 -0.000 0.000 0.316 224 M C -0.394 175.819 176.300 -0.145 0.000 1.087 224 M CA -0.411 54.921 55.300 0.054 0.000 0.937 224 M CB 1.226 33.796 32.600 -0.049 0.000 1.668 224 M HN 0.691 nan 8.290 nan 0.000 0.438 225 K N 4.246 124.215 120.400 -0.718 0.000 2.511 225 K HA 0.180 4.500 4.320 -0.000 0.000 0.280 225 K C -0.757 175.501 176.600 -0.569 0.000 1.008 225 K CA 1.205 56.760 56.287 -1.220 0.000 1.050 225 K CB -0.121 31.596 32.500 -1.306 0.000 0.889 225 K HN 0.897 nan 8.250 nan 0.000 0.484 226 N N 0.000 118.414 118.700 -0.476 0.000 1.763 226 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 226 N CA 0.000 52.905 53.050 -0.241 0.000 0.885 226 N CB 0.000 38.369 38.487 -0.197 0.000 1.341 226 N HN 0.000 nan 8.380 nan 0.000 0.667