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 2pgq_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAAEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGARDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.137 176.117 0.034 0.000 1.063 16 I CA 0.000 61.322 61.300 0.036 0.000 1.566 16 I CB 0.000 38.002 38.000 0.003 0.000 1.214 17 V N 5.646 125.588 119.914 0.047 0.000 2.427 17 V HA 0.436 4.556 4.120 -0.000 0.000 0.286 17 V C 0.720 176.840 176.094 0.043 0.000 1.034 17 V CA -0.367 61.958 62.300 0.042 0.000 0.893 17 V CB 1.346 33.197 31.823 0.047 0.000 0.982 17 V HN 0.849 nan 8.190 nan 0.000 0.452 18 E N 1.591 121.808 120.200 0.028 0.000 2.476 18 E HA -0.180 4.169 4.350 -0.000 0.000 0.251 18 E C 0.527 177.140 176.600 0.021 0.000 1.130 18 E CA 0.973 57.386 56.400 0.022 0.000 0.736 18 E CB -1.095 28.620 29.700 0.025 0.000 1.298 18 E HN 0.988 nan 8.360 nan 0.000 0.400 19 G N -0.001 108.805 108.800 0.010 0.000 2.568 19 G HA2 0.656 4.616 3.960 -0.000 0.000 0.293 19 G HA3 0.656 4.616 3.960 -0.000 0.000 0.293 19 G C -0.002 174.884 174.900 -0.024 0.000 1.347 19 G CA 0.290 45.387 45.100 -0.005 0.000 1.039 19 G HN 0.279 nan 8.290 nan 0.000 0.523 20 S N -1.063 114.612 115.700 -0.041 0.000 2.634 20 S HA 0.522 4.992 4.470 -0.000 0.000 0.296 20 S C -1.276 173.275 174.600 -0.082 0.000 1.104 20 S CA -0.862 57.308 58.200 -0.050 0.000 0.920 20 S CB 2.096 65.272 63.200 -0.040 0.000 1.111 20 S HN 0.371 nan 8.310 nan 0.000 0.493 21 D N 1.691 122.042 120.400 -0.082 0.000 2.424 21 D HA 0.484 5.124 4.640 -0.000 0.000 0.244 21 D C 0.416 176.641 176.300 -0.125 0.000 1.134 21 D CA 0.326 54.260 54.000 -0.111 0.000 0.881 21 D CB 0.961 41.711 40.800 -0.083 0.000 1.191 21 D HN 0.842 nan 8.370 nan 0.000 0.445 22 A N 2.830 125.547 122.820 -0.171 0.000 2.425 22 A HA 0.178 4.498 4.320 -0.000 0.000 0.249 22 A C 0.515 178.001 177.584 -0.163 0.000 1.084 22 A CA -0.343 51.587 52.037 -0.179 0.000 0.781 22 A CB 0.269 19.132 19.000 -0.229 0.000 1.019 22 A HN 0.527 nan 8.150 nan 0.000 0.490 23 E N 0.748 120.856 120.200 -0.154 0.000 2.374 23 E HA 0.278 4.627 4.350 -0.000 0.000 0.260 23 E C -0.501 175.984 176.600 -0.191 0.000 1.101 23 E CA -0.267 56.047 56.400 -0.143 0.000 0.907 23 E CB 0.774 30.405 29.700 -0.113 0.000 1.014 23 E HN 0.587 nan 8.360 nan 0.000 0.427 24 I N 1.756 122.211 120.570 -0.192 0.000 2.668 24 I HA -0.041 4.129 4.170 -0.000 0.000 0.285 24 I C 1.351 177.373 176.117 -0.159 0.000 1.168 24 I CA 1.017 62.157 61.300 -0.267 0.000 1.424 24 I CB 0.063 37.945 38.000 -0.196 0.000 1.377 24 I HN 0.887 nan 8.210 nan 0.000 0.560 25 G N 5.023 113.734 108.800 -0.148 0.000 2.148 25 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 25 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 25 G C 0.833 175.566 174.900 -0.277 0.000 0.981 25 G CA 0.509 45.538 45.100 -0.120 0.000 0.670 25 G HN 0.683 nan 8.290 nan 0.000 0.528 26 M N -0.014 119.405 119.600 -0.301 0.000 2.349 26 M HA 0.272 4.752 4.480 -0.000 0.000 0.266 26 M C 1.308 177.238 176.300 -0.616 0.000 1.076 26 M CA 1.802 56.876 55.300 -0.375 0.000 1.126 26 M CB 0.316 32.746 32.600 -0.282 0.000 1.392 26 M HN 0.348 nan 8.290 nan 0.000 0.440 27 S N 0.590 115.898 115.700 -0.652 0.000 2.317 27 S HA 0.333 4.803 4.470 -0.000 0.000 0.144 27 S C -1.996 172.049 174.600 -0.925 0.000 1.660 27 S CA -1.236 56.351 58.200 -1.021 0.000 1.273 27 S CB 0.666 63.559 63.200 -0.513 0.000 1.330 27 S HN 0.208 nan 8.310 nan 0.000 0.395 28 P HA 0.030 nan 4.420 nan 0.000 0.230 28 P C 0.718 177.890 177.300 -0.215 0.000 1.158 28 P CA 0.450 63.280 63.100 -0.451 0.000 0.769 28 P CB -0.306 31.205 31.700 -0.315 0.000 0.807 29 W N -0.964 120.361 121.300 0.041 0.000 3.256 29 W HA 0.415 5.075 4.660 -0.000 0.000 0.269 29 W C 0.590 177.164 176.519 0.091 0.000 1.310 29 W CA -0.700 56.680 57.345 0.058 0.000 1.673 29 W CB -1.440 28.038 29.460 0.031 0.000 1.115 29 W HN -0.146 nan 8.180 nan 0.000 0.686 30 Q N 1.949 121.808 119.800 0.098 0.000 2.311 30 Q HA 0.296 4.636 4.340 -0.000 0.000 0.272 30 Q C -0.724 175.408 176.000 0.221 0.000 1.012 30 Q CA 0.292 56.205 55.803 0.182 0.000 0.891 30 Q CB 0.903 29.714 28.738 0.122 0.000 1.201 30 Q HN 0.113 nan 8.270 nan 0.000 0.391 31 V N 5.367 125.424 119.914 0.238 0.000 2.656 31 V HA 0.481 4.601 4.120 -0.000 0.000 0.307 31 V C -0.441 175.776 176.094 0.205 0.000 1.051 31 V CA -0.763 61.665 62.300 0.214 0.000 0.893 31 V CB 2.024 33.965 31.823 0.197 0.000 0.999 31 V HN 0.838 nan 8.190 nan 0.000 0.426 32 M N 4.892 124.603 119.600 0.185 0.000 2.268 32 M HA 0.550 5.030 4.480 -0.000 0.000 0.344 32 M C -1.054 175.308 176.300 0.103 0.000 1.106 32 M CA -0.622 54.732 55.300 0.090 0.000 1.010 32 M CB 1.791 34.415 32.600 0.040 0.000 1.649 32 M HN 0.496 nan 8.290 nan 0.000 0.443 33 L N 4.136 125.341 121.223 -0.030 0.000 2.287 33 L HA 0.663 5.003 4.340 -0.000 0.000 0.287 33 L C -1.845 174.955 176.870 -0.117 0.000 1.022 33 L CA 0.203 55.056 54.840 0.021 0.000 0.814 33 L CB 0.475 42.543 42.059 0.016 0.000 1.217 33 L HN 0.495 nan 8.230 nan 0.000 0.420 34 F N 3.988 123.930 119.950 -0.014 0.000 2.546 34 F HA 0.597 5.124 4.527 -0.000 0.000 0.320 34 F C 0.662 176.451 175.800 -0.020 0.000 1.076 34 F CA -0.643 57.342 58.000 -0.025 0.000 0.928 34 F CB 1.691 40.666 39.000 -0.041 0.000 1.189 34 F HN 0.523 nan 8.300 nan 0.000 0.465 35 R N 0.214 120.820 120.500 0.178 0.000 2.983 35 R HA 0.280 4.620 4.340 -0.000 0.000 0.241 35 R C -0.279 176.088 176.300 0.111 0.000 1.202 35 R CA -0.302 55.860 56.100 0.102 0.000 1.080 35 R CB 0.211 30.551 30.300 0.066 0.000 1.019 35 R HN 0.653 nan 8.270 nan 0.000 0.527 36 S N 2.227 117.933 115.700 0.010 0.000 2.457 36 S HA 0.154 4.624 4.470 -0.000 0.000 0.294 36 S C -1.832 172.772 174.600 0.006 0.000 1.201 36 S CA -1.012 57.189 58.200 0.003 0.000 1.112 36 S CB 0.270 63.465 63.200 -0.008 0.000 1.018 36 S HN 0.388 nan 8.310 nan 0.000 0.511 37 P HA 0.311 nan 4.420 nan 0.000 0.283 37 P C -0.852 176.465 177.300 0.029 0.000 1.278 37 P CA -0.899 62.206 63.100 0.009 0.000 0.834 37 P CB 0.649 32.354 31.700 0.009 0.000 1.150 38 Q N 0.638 120.453 119.800 0.025 0.000 2.274 38 Q HA 0.178 4.518 4.340 -0.000 0.000 0.280 38 Q C 0.022 176.102 176.000 0.133 0.000 1.047 38 Q CA 0.753 56.597 55.803 0.068 0.000 0.907 38 Q CB 0.574 29.310 28.738 -0.003 0.000 1.171 38 Q HN 0.404 nan 8.270 nan 0.000 0.381 39 E N 2.889 123.223 120.200 0.224 0.000 2.311 39 E HA 0.171 4.521 4.350 -0.000 0.000 0.281 39 E C -1.736 174.896 176.600 0.053 0.000 0.905 39 E CA -0.824 55.659 56.400 0.138 0.000 0.778 39 E CB 1.272 31.005 29.700 0.055 0.000 1.240 39 E HN 0.391 nan 8.360 nan 0.000 0.410 40 L N 5.775 126.892 121.223 -0.177 0.000 2.410 40 L HA 0.179 4.518 4.340 -0.000 0.000 0.273 40 L C -0.167 176.513 176.870 -0.316 0.000 1.144 40 L CA 0.711 55.147 54.840 -0.674 0.000 0.863 40 L CB 0.475 42.165 42.059 -0.615 0.000 1.140 40 L HN 0.833 nan 8.230 nan 0.000 0.463 41 L N 3.719 124.766 121.223 -0.293 0.000 2.445 41 L HA 0.260 4.599 4.340 -0.000 0.000 0.207 41 L C 0.447 177.263 176.870 -0.091 0.000 1.053 41 L CA 0.135 54.896 54.840 -0.131 0.000 0.841 41 L CB 0.222 42.233 42.059 -0.080 0.000 1.074 41 L HN 0.603 nan 8.230 nan 0.000 0.479 42 c N -1.745 116.791 118.600 -0.107 0.000 3.284 42 c HA 0.627 5.197 4.570 -0.000 0.000 0.348 42 c C 0.210 174.297 174.090 -0.005 0.000 1.448 42 c CA -0.910 55.396 56.329 -0.039 0.000 1.223 42 c CB 1.110 43.587 42.510 -0.055 0.000 1.588 42 c HN 0.417 nan 8.230 nan 0.000 0.451 43 G N -0.001 108.835 108.800 0.060 0.000 2.552 43 G HA2 0.916 4.876 3.960 -0.000 0.000 0.318 43 G HA3 0.916 4.876 3.960 -0.000 0.000 0.318 43 G C -0.758 174.210 174.900 0.114 0.000 1.240 43 G CA 0.363 45.537 45.100 0.122 0.000 1.002 43 G HN 1.715 nan 8.290 nan 0.000 0.493 44 A N -0.977 121.938 122.820 0.157 0.000 2.515 44 A HA 0.818 5.138 4.320 -0.000 0.000 0.292 44 A C -0.474 177.235 177.584 0.209 0.000 1.065 44 A CA 0.135 52.270 52.037 0.164 0.000 0.641 44 A CB 0.915 20.002 19.000 0.145 0.000 1.306 44 A HN 2.073 nan 8.150 nan 0.000 0.441 45 S N -0.652 115.178 115.700 0.216 0.000 2.569 45 S HA 0.722 5.192 4.470 -0.000 0.000 0.280 45 S C -1.230 173.516 174.600 0.242 0.000 1.111 45 S CA -0.601 57.752 58.200 0.255 0.000 0.887 45 S CB 1.493 64.833 63.200 0.233 0.000 1.095 45 S HN 1.776 nan 8.310 nan 0.000 0.476 46 L N 2.784 124.175 121.223 0.279 0.000 2.265 46 L HA 0.569 4.909 4.340 -0.000 0.000 0.288 46 L C 0.462 177.459 176.870 0.212 0.000 1.058 46 L CA -0.455 54.538 54.840 0.256 0.000 0.809 46 L CB 0.614 42.838 42.059 0.274 0.000 1.179 46 L HN 0.879 nan 8.230 nan 0.000 0.429 47 I N 0.998 121.691 120.570 0.205 0.000 4.070 47 I HA 0.394 4.564 4.170 -0.000 0.000 0.328 47 I C 0.458 176.678 176.117 0.172 0.000 1.298 47 I CA 0.303 61.691 61.300 0.145 0.000 1.173 47 I CB 0.127 38.197 38.000 0.116 0.000 1.051 47 I HN 0.592 nan 8.210 nan 0.000 0.409 48 S N 0.523 116.382 115.700 0.265 0.000 2.757 48 S HA 0.217 4.687 4.470 -0.000 0.000 0.285 48 S C -0.050 174.800 174.600 0.417 0.000 1.196 48 S CA 0.033 58.432 58.200 0.332 0.000 0.856 48 S CB 0.858 64.258 63.200 0.333 0.000 1.212 48 S HN 0.270 nan 8.310 nan 0.000 0.516 49 D N 0.017 120.649 120.400 0.386 0.000 2.363 49 D HA -0.035 4.605 4.640 -0.000 0.000 0.220 49 D C 1.170 177.518 176.300 0.079 0.000 0.994 49 D CA 0.684 54.782 54.000 0.164 0.000 0.890 49 D CB -0.273 40.379 40.800 -0.247 0.000 0.906 49 D HN 0.716 nan 8.370 nan 0.000 0.530 50 R N -1.766 118.787 120.500 0.090 0.000 2.541 50 R HA 0.208 4.548 4.340 -0.000 0.000 0.332 50 R C -0.802 175.355 176.300 -0.239 0.000 0.951 50 R CA -0.650 55.394 56.100 -0.092 0.000 1.136 50 R CB -0.255 29.935 30.300 -0.183 0.000 1.449 50 R HN -0.003 nan 8.270 nan 0.000 0.531 51 W N 1.089 122.437 121.300 0.079 0.000 2.702 51 W HA 0.578 5.238 4.660 -0.000 0.000 0.331 51 W C -0.815 175.754 176.519 0.083 0.000 1.049 51 W CA -0.798 56.578 57.345 0.051 0.000 1.230 51 W CB 2.299 31.757 29.460 -0.003 0.000 1.408 51 W HN -0.309 nan 8.180 nan 0.000 0.492 52 V N 4.661 124.789 119.914 0.357 0.000 2.604 52 V HA 0.415 4.535 4.120 -0.000 0.000 0.305 52 V C -0.881 175.374 176.094 0.268 0.000 1.043 52 V CA -1.044 61.415 62.300 0.266 0.000 0.888 52 V CB 1.631 33.574 31.823 0.200 0.000 0.995 52 V HN 0.306 nan 8.190 nan 0.000 0.429 53 L N 4.092 125.451 121.223 0.226 0.000 2.309 53 L HA 0.857 5.197 4.340 -0.000 0.000 0.282 53 L C 0.104 177.083 176.870 0.182 0.000 1.036 53 L CA 1.007 55.973 54.840 0.210 0.000 0.806 53 L CB 1.727 43.901 42.059 0.191 0.000 1.220 53 L HN 0.895 nan 8.230 nan 0.000 0.429 54 T N 2.579 117.231 114.554 0.163 0.000 2.645 54 T HA 0.823 5.172 4.350 -0.000 0.000 0.300 54 T C -1.459 173.281 174.700 0.066 0.000 1.210 54 T CA -0.022 62.142 62.100 0.107 0.000 1.034 54 T CB 1.139 70.052 68.868 0.075 0.000 1.537 54 T HN 0.813 nan 8.240 nan 0.000 0.492 55 A N 0.536 123.346 122.820 -0.016 0.000 2.301 55 A HA 0.745 5.065 4.320 -0.000 0.000 0.312 55 A C 1.451 178.925 177.584 -0.183 0.000 1.182 55 A CA 0.219 52.212 52.037 -0.073 0.000 0.826 55 A CB 0.477 19.403 19.000 -0.122 0.000 1.134 55 A HN 1.202 nan 8.150 nan 0.000 0.501 56 A N 1.322 123.983 122.820 -0.265 0.000 1.940 56 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 56 A C 1.799 179.169 177.584 -0.356 0.000 1.176 56 A CA 1.945 53.697 52.037 -0.475 0.000 0.631 56 A CB -1.038 17.221 19.000 -1.235 0.000 0.814 56 A HN 1.116 nan 8.150 nan 0.000 0.446 57 H N -1.839 117.114 119.070 -0.196 0.000 2.546 57 H HA -0.040 4.516 4.556 -0.000 0.000 0.277 57 H C 1.706 177.050 175.328 0.026 0.000 1.004 57 H CA 1.252 57.327 56.048 0.046 0.000 1.231 57 H CB -0.724 29.148 29.762 0.183 0.000 1.382 57 H HN 0.427 nan 8.280 nan 0.000 0.580 58 c N 1.162 119.515 118.600 -0.411 0.000 2.448 58 c HA 0.191 4.761 4.570 -0.000 0.000 0.280 58 c C 1.477 175.513 174.090 -0.090 0.000 1.398 58 c CA -0.061 56.120 56.329 -0.245 0.000 1.774 58 c CB -0.737 41.637 42.510 -0.226 0.000 1.888 58 c HN 0.357 nan 8.230 nan 0.000 0.519 59 L N -0.666 120.513 121.223 -0.073 0.000 2.304 59 L HA 0.433 4.773 4.340 -0.000 0.000 0.268 59 L C 0.448 177.310 176.870 -0.013 0.000 1.010 59 L CA -0.087 54.734 54.840 -0.032 0.000 0.813 59 L CB 1.087 43.132 42.059 -0.024 0.000 1.315 59 L HN -0.078 nan 8.230 nan 0.000 0.445 60 T N -1.403 113.144 114.554 -0.011 0.000 2.862 60 T HA 0.154 4.504 4.350 -0.000 0.000 0.276 60 T C 0.857 175.548 174.700 -0.014 0.000 0.974 60 T CA -0.281 61.809 62.100 -0.016 0.000 0.966 60 T CB 1.124 69.983 68.868 -0.015 0.000 1.072 60 T HN 0.644 nan 8.240 nan 0.000 0.538 61 E N 0.993 121.179 120.200 -0.023 0.000 2.130 61 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 61 E C 1.841 178.435 176.600 -0.010 0.000 0.998 61 E CA 1.558 57.946 56.400 -0.020 0.000 0.806 61 E CB -0.081 29.599 29.700 -0.034 0.000 0.738 61 E HN 0.525 nan 8.360 nan 0.000 0.459 62 N N 0.836 119.529 118.700 -0.011 0.000 2.515 62 N HA -0.079 4.661 4.740 -0.000 0.000 0.185 62 N C 0.227 175.735 175.510 -0.004 0.000 1.109 62 N CA 0.643 53.688 53.050 -0.008 0.000 0.903 62 N CB 0.180 38.661 38.487 -0.010 0.000 0.969 62 N HN 0.168 nan 8.380 nan 0.000 0.450 63 D N 0.614 121.014 120.400 -0.000 0.000 2.349 63 D HA 0.185 4.825 4.640 -0.000 0.000 0.215 63 D C 0.510 176.820 176.300 0.017 0.000 1.016 63 D CA 0.347 54.350 54.000 0.005 0.000 0.870 63 D CB 0.743 41.545 40.800 0.003 0.000 0.917 63 D HN 0.224 nan 8.370 nan 0.000 0.524 64 L N 0.388 121.623 121.223 0.021 0.000 2.327 64 L HA 0.557 4.897 4.340 -0.000 0.000 0.258 64 L C -0.550 176.347 176.870 0.045 0.000 1.024 64 L CA -0.999 53.866 54.840 0.043 0.000 0.825 64 L CB 2.739 44.822 42.059 0.040 0.000 1.386 64 L HN -0.203 nan 8.230 nan 0.000 0.417 65 L N 0.363 121.634 121.223 0.080 0.000 2.479 65 L HA 0.918 5.258 4.340 -0.000 0.000 0.255 65 L C -1.518 175.431 176.870 0.132 0.000 1.026 65 L CA -0.757 54.123 54.840 0.066 0.000 0.842 65 L CB 2.327 44.395 42.059 0.014 0.000 1.444 65 L HN 0.488 nan 8.230 nan 0.000 0.409 66 V N -0.458 119.520 119.914 0.107 0.000 2.769 66 V HA 0.718 4.838 4.120 -0.000 0.000 0.312 66 V C -0.627 175.544 176.094 0.129 0.000 1.061 66 V CA -0.759 61.637 62.300 0.160 0.000 0.931 66 V CB 1.924 33.825 31.823 0.130 0.000 1.010 66 V HN 0.964 nan 8.190 nan 0.000 0.433 67 R N 3.164 123.776 120.500 0.187 0.000 2.562 67 R HA 0.817 5.157 4.340 -0.000 0.000 0.298 67 R C -1.298 175.083 176.300 0.135 0.000 0.961 67 R CA -0.668 55.501 56.100 0.115 0.000 0.881 67 R CB 2.349 32.698 30.300 0.082 0.000 1.159 67 R HN 0.783 nan 8.270 nan 0.000 0.450 68 I N -0.187 120.442 120.570 0.097 0.000 2.730 68 I HA 0.346 4.516 4.170 -0.000 0.000 0.298 68 I C 0.783 176.940 176.117 0.065 0.000 1.089 68 I CA -0.684 60.684 61.300 0.112 0.000 1.041 68 I CB 2.266 40.343 38.000 0.128 0.000 1.235 68 I HN 0.878 nan 8.210 nan 0.000 0.423 69 G N 2.933 111.778 108.800 0.075 0.000 2.198 69 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 69 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 69 G C 0.073 174.818 174.900 -0.259 0.000 1.025 69 G CA -0.141 44.952 45.100 -0.012 0.000 0.769 69 G HN 0.510 nan 8.290 nan 0.000 0.507 70 K N 0.310 120.671 120.400 -0.065 0.000 2.264 70 K HA 0.386 4.706 4.320 -0.000 0.000 0.277 70 K C 0.761 177.452 176.600 0.151 0.000 1.067 70 K CA -0.696 55.554 56.287 -0.063 0.000 0.900 70 K CB 0.334 32.847 32.500 0.022 0.000 1.124 70 K HN 0.340 nan 8.250 nan 0.000 0.469 71 H N -0.066 119.076 119.070 0.120 0.000 2.520 71 H HA 0.056 4.612 4.556 -0.000 0.000 0.279 71 H C 0.529 176.041 175.328 0.307 0.000 0.990 71 H CA 0.192 56.354 56.048 0.189 0.000 1.288 71 H CB 0.690 30.475 29.762 0.038 0.000 1.446 71 H HN 0.369 nan 8.280 nan 0.000 0.538 72 S N 0.246 116.120 115.700 0.290 0.000 2.501 72 S HA 0.341 4.811 4.470 -0.000 0.000 0.301 72 S C 1.196 175.823 174.600 0.045 0.000 1.096 72 S CA -0.713 57.630 58.200 0.237 0.000 1.063 72 S CB 2.162 65.438 63.200 0.127 0.000 1.042 72 S HN 0.075 nan 8.310 nan 0.000 0.494 73 R N 2.160 122.663 120.500 0.004 0.000 2.096 73 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 73 R C 1.876 178.122 176.300 -0.090 0.000 1.127 73 R CA 2.771 58.718 56.100 -0.254 0.000 0.968 73 R CB -0.991 29.280 30.300 -0.048 0.000 0.861 73 R HN 0.809 nan 8.270 nan 0.000 0.440 74 T N -3.967 110.585 114.554 -0.003 0.000 2.964 74 T HA 0.251 4.601 4.350 -0.000 0.000 0.249 74 T C 0.806 175.523 174.700 0.027 0.000 1.000 74 T CA -0.442 61.664 62.100 0.010 0.000 0.992 74 T CB 0.004 68.887 68.868 0.024 0.000 1.087 74 T HN 0.098 nan 8.240 nan 0.000 0.489 75 R N 0.814 121.339 120.500 0.041 0.000 2.267 75 R HA 0.389 4.729 4.340 -0.000 0.000 0.319 75 R C -0.491 175.850 176.300 0.067 0.000 1.067 75 R CA -0.650 55.481 56.100 0.052 0.000 0.936 75 R CB 0.230 30.554 30.300 0.040 0.000 1.006 75 R HN 0.471 nan 8.270 nan 0.000 0.452 76 Y N 3.710 123.978 120.300 -0.054 0.000 2.370 76 Y HA 0.322 4.872 4.550 -0.000 0.000 0.377 76 Y C -0.103 175.757 175.900 -0.066 0.000 1.371 76 Y CA -0.431 57.626 58.100 -0.072 0.000 1.756 76 Y CB 0.804 39.219 38.460 -0.074 0.000 1.693 76 Y HN 0.561 nan 8.280 nan 0.000 0.595 77 R N 1.009 121.030 120.500 -0.798 0.000 2.643 77 R HA 0.206 4.546 4.340 -0.000 0.000 0.269 77 R C -0.845 175.286 176.300 -0.283 0.000 1.037 77 R CA -0.142 55.620 56.100 -0.563 0.000 0.894 77 R CB 0.966 31.170 30.300 -0.160 0.000 1.238 77 R HN 0.994 nan 8.270 nan 0.000 0.459 78 N N 1.914 120.507 118.700 -0.178 0.000 2.972 78 N HA -0.204 4.535 4.740 -0.000 0.000 0.225 78 N C 0.427 175.882 175.510 -0.091 0.000 0.883 78 N CA 1.815 54.812 53.050 -0.089 0.000 1.010 78 N CB -0.768 37.685 38.487 -0.056 0.000 1.052 78 N HN 0.506 nan 8.380 nan 0.000 0.598 79 I N 0.942 121.394 120.570 -0.197 0.000 3.393 79 I HA 0.024 4.194 4.170 -0.000 0.000 0.250 79 I C 1.218 177.215 176.117 -0.201 0.000 1.122 79 I CA 0.550 61.717 61.300 -0.221 0.000 1.484 79 I CB -0.640 37.102 38.000 -0.430 0.000 1.468 79 I HN 0.189 nan 8.210 nan 0.000 0.461 80 E N 3.004 123.034 120.200 -0.284 0.000 2.349 80 E HA 0.290 4.640 4.350 -0.000 0.000 0.265 80 E C -0.649 175.904 176.600 -0.078 0.000 1.064 80 E CA -0.462 55.827 56.400 -0.186 0.000 0.886 80 E CB 1.196 30.775 29.700 -0.202 0.000 1.036 80 E HN -0.012 nan 8.360 nan 0.000 0.413 81 K N 2.299 122.695 120.400 -0.007 0.000 2.375 81 K HA 0.496 4.816 4.320 -0.000 0.000 0.249 81 K C -0.620 176.001 176.600 0.037 0.000 0.942 81 K CA -0.809 55.495 56.287 0.028 0.000 0.806 81 K CB 1.930 34.453 32.500 0.039 0.000 1.227 81 K HN 0.561 nan 8.250 nan 0.000 0.430 82 I N 1.012 121.601 120.570 0.031 0.000 2.441 82 I HA 0.309 4.479 4.170 -0.000 0.000 0.295 82 I C -0.288 175.834 176.117 0.008 0.000 0.994 82 I CA -0.478 60.826 61.300 0.007 0.000 1.144 82 I CB 1.967 39.951 38.000 -0.026 0.000 1.314 82 I HN 0.354 nan 8.210 nan 0.000 0.445 83 S N 6.135 121.843 115.700 0.014 0.000 2.538 83 S HA 0.618 5.088 4.470 -0.000 0.000 0.288 83 S C -0.411 174.192 174.600 0.006 0.000 1.108 83 S CA -0.944 57.262 58.200 0.009 0.000 0.971 83 S CB 1.929 65.140 63.200 0.018 0.000 1.041 83 S HN 0.351 nan 8.310 nan 0.000 0.483 84 M N 2.106 121.702 119.600 -0.007 0.000 2.197 84 M HA 0.478 4.958 4.480 -0.000 0.000 0.305 84 M C -0.531 175.763 176.300 -0.010 0.000 1.162 84 M CA -0.349 54.947 55.300 -0.008 0.000 1.099 84 M CB -0.153 32.437 32.600 -0.016 0.000 1.430 84 M HN 0.564 nan 8.290 nan 0.000 0.481 85 L N 0.938 122.156 121.223 -0.009 0.000 2.322 85 L HA 0.291 4.631 4.340 -0.000 0.000 0.281 85 L C 1.372 178.226 176.870 -0.027 0.000 1.014 85 L CA -0.376 54.454 54.840 -0.017 0.000 0.815 85 L CB 1.616 43.674 42.059 -0.002 0.000 1.247 85 L HN 0.725 nan 8.230 nan 0.000 0.421 86 E N 2.199 122.375 120.200 -0.040 0.000 2.051 86 E HA -0.038 4.312 4.350 -0.000 0.000 0.189 86 E C -0.020 176.564 176.600 -0.027 0.000 0.979 86 E CA 1.091 57.475 56.400 -0.028 0.000 0.803 86 E CB 0.585 30.269 29.700 -0.027 0.000 0.761 86 E HN 0.483 nan 8.360 nan 0.000 0.451 87 K N -0.663 119.710 120.400 -0.046 0.000 2.568 87 K HA 0.456 4.776 4.320 -0.000 0.000 0.273 87 K C -1.578 174.916 176.600 -0.176 0.000 0.951 87 K CA -0.397 55.808 56.287 -0.137 0.000 0.854 87 K CB 1.562 33.973 32.500 -0.149 0.000 1.424 87 K HN -0.077 nan 8.250 nan 0.000 0.427 88 I N 3.043 123.425 120.570 -0.314 0.000 2.530 88 I HA 0.447 4.617 4.170 -0.000 0.000 0.297 88 I C -1.209 174.675 176.117 -0.389 0.000 1.011 88 I CA -0.823 60.378 61.300 -0.166 0.000 1.107 88 I CB 1.418 39.389 38.000 -0.048 0.000 1.285 88 I HN 0.525 nan 8.210 nan 0.000 0.436 89 Y N 5.993 126.410 120.300 0.196 0.000 2.329 89 Y HA 0.567 5.117 4.550 -0.000 0.000 0.328 89 Y C -0.367 175.743 175.900 0.350 0.000 0.992 89 Y CA -0.601 57.649 58.100 0.250 0.000 1.151 89 Y CB 1.359 39.943 38.460 0.206 0.000 1.150 89 Y HN 0.255 nan 8.280 nan 0.000 0.450 90 I N 3.182 123.991 120.570 0.399 0.000 2.412 90 I HA 0.205 4.375 4.170 -0.000 0.000 0.296 90 I C 0.185 176.439 176.117 0.227 0.000 0.987 90 I CA -1.037 60.416 61.300 0.254 0.000 1.180 90 I CB 1.033 39.118 38.000 0.142 0.000 1.340 90 I HN 0.619 nan 8.210 nan 0.000 0.455 91 H N 8.467 127.369 119.070 -0.280 0.000 3.167 91 H HA -0.007 4.549 4.556 -0.000 0.000 0.306 91 H C -1.564 173.701 175.328 -0.105 0.000 0.965 91 H CA -0.802 54.861 56.048 -0.641 0.000 1.408 91 H CB 1.127 30.328 29.762 -0.934 0.000 1.406 91 H HN 0.372 nan 8.280 nan 0.000 0.576 92 P HA -0.102 nan 4.420 nan 0.000 0.222 92 P C 0.665 178.102 177.300 0.228 0.000 1.147 92 P CA 1.146 64.352 63.100 0.176 0.000 0.790 92 P CB 0.335 32.107 31.700 0.120 0.000 0.780 93 R N -1.447 119.277 120.500 0.375 0.000 2.507 93 R HA 0.111 4.451 4.340 -0.000 0.000 0.298 93 R C 0.211 176.538 176.300 0.045 0.000 0.999 93 R CA -0.731 55.462 56.100 0.154 0.000 1.082 93 R CB -0.311 30.047 30.300 0.097 0.000 1.246 93 R HN 0.160 nan 8.270 nan 0.000 0.553 94 Y N 2.304 122.596 120.300 -0.013 0.000 2.729 94 Y HA -0.059 4.491 4.550 -0.000 0.000 0.331 94 Y C -0.012 175.882 175.900 -0.009 0.000 1.208 94 Y CA -0.520 57.560 58.100 -0.034 0.000 1.521 94 Y CB 0.036 38.531 38.460 0.058 0.000 1.233 94 Y HN -0.113 nan 8.280 nan 0.000 0.539 95 N N 8.699 127.230 118.700 -0.283 0.000 2.918 95 N HA 0.027 4.767 4.740 -0.000 0.000 0.247 95 N C -0.266 174.890 175.510 -0.588 0.000 1.117 95 N CA -0.618 52.157 53.050 -0.458 0.000 1.005 95 N CB -0.243 38.066 38.487 -0.296 0.000 1.297 95 N HN 0.816 nan 8.380 nan 0.000 0.513 96 W N 3.743 124.546 121.300 -0.828 0.000 2.979 96 W HA 0.183 4.843 4.660 -0.000 0.000 0.425 96 W C 0.447 176.760 176.519 -0.344 0.000 0.884 96 W CA -0.518 56.431 57.345 -0.661 0.000 2.044 96 W CB -0.838 28.221 29.460 -0.668 0.000 0.872 96 W HN 0.387 nan 8.180 nan 0.000 0.759 97 E N 2.381 122.365 120.200 -0.361 0.000 2.332 97 E HA -0.352 3.998 4.350 -0.000 0.000 0.243 97 E C 1.198 177.601 176.600 -0.329 0.000 1.088 97 E CA 2.579 58.800 56.400 -0.298 0.000 1.048 97 E CB -0.421 29.115 29.700 -0.273 0.000 0.911 97 E HN 0.421 nan 8.360 nan 0.000 0.487 98 N N -1.075 117.414 118.700 -0.352 0.000 2.217 98 N HA 0.087 4.826 4.740 -0.000 0.000 0.239 98 N C 0.004 175.236 175.510 -0.463 0.000 1.330 98 N CA -0.017 52.740 53.050 -0.488 0.000 0.838 98 N CB -0.090 38.159 38.487 -0.397 0.000 1.287 98 N HN 0.212 nan 8.380 nan 0.000 0.498 99 L N -0.296 120.766 121.223 -0.268 0.000 3.843 99 L HA -0.235 4.105 4.340 -0.000 0.000 0.411 99 L C -0.511 176.411 176.870 0.087 0.000 1.205 99 L CA 0.725 55.556 54.840 -0.016 0.000 0.945 99 L CB -1.745 40.322 42.059 0.013 0.000 1.929 99 L HN 0.238 nan 8.230 nan 0.000 0.934 100 D N 1.543 121.933 120.400 -0.017 0.000 2.488 100 D HA 0.147 4.787 4.640 -0.000 0.000 0.238 100 D C 0.908 177.229 176.300 0.035 0.000 1.138 100 D CA 0.464 54.467 54.000 0.005 0.000 0.873 100 D CB 0.411 41.167 40.800 -0.073 0.000 1.183 100 D HN 0.207 nan 8.370 nan 0.000 0.458 101 R N 1.847 122.337 120.500 -0.017 0.000 3.267 101 R HA -0.208 4.132 4.340 -0.000 0.000 0.254 101 R C -0.761 175.525 176.300 -0.022 0.000 0.993 101 R CA 0.439 56.449 56.100 -0.150 0.000 0.670 101 R CB -1.526 28.445 30.300 -0.549 0.000 1.125 101 R HN 0.425 nan 8.270 nan 0.000 0.434 102 D N 1.431 121.882 120.400 0.085 0.000 2.551 102 D HA 0.322 4.962 4.640 -0.000 0.000 0.223 102 D C -0.226 176.051 176.300 -0.039 0.000 1.144 102 D CA 0.129 54.160 54.000 0.051 0.000 1.025 102 D CB 0.130 41.074 40.800 0.239 0.000 1.085 102 D HN 0.394 nan 8.370 nan 0.000 0.506 103 I N 1.003 121.477 120.570 -0.159 0.000 2.752 103 I HA 0.660 4.830 4.170 -0.000 0.000 0.295 103 I C -1.750 174.327 176.117 -0.067 0.000 1.219 103 I CA -0.616 60.646 61.300 -0.064 0.000 1.030 103 I CB 1.763 39.760 38.000 -0.004 0.000 1.259 103 I HN 0.258 nan 8.210 nan 0.000 0.423 104 A N 7.049 129.947 122.820 0.130 0.000 2.572 104 A HA 0.822 5.142 4.320 -0.000 0.000 0.295 104 A C -2.088 175.724 177.584 0.379 0.000 1.072 104 A CA -0.521 51.685 52.037 0.281 0.000 0.691 104 A CB 1.764 20.840 19.000 0.126 0.000 1.291 104 A HN 0.620 nan 8.150 nan 0.000 0.404 105 L N 1.262 122.771 121.223 0.476 0.000 2.346 105 L HA 0.701 5.041 4.340 -0.000 0.000 0.274 105 L C -0.482 176.678 176.870 0.484 0.000 1.007 105 L CA -0.327 54.760 54.840 0.412 0.000 0.818 105 L CB 2.002 44.196 42.059 0.224 0.000 1.284 105 L HN 0.751 nan 8.230 nan 0.000 0.424 106 M N 3.286 123.141 119.600 0.426 0.000 2.259 106 M HA 0.394 4.874 4.480 -0.000 0.000 0.304 106 M C -0.787 175.599 176.300 0.145 0.000 1.019 106 M CA -0.523 54.945 55.300 0.281 0.000 0.922 106 M CB 2.322 35.019 32.600 0.163 0.000 1.600 106 M HN 0.360 nan 8.290 nan 0.000 0.433 107 K N 3.954 124.305 120.400 -0.082 0.000 2.227 107 K HA 0.514 4.834 4.320 -0.000 0.000 0.280 107 K C -0.976 175.466 176.600 -0.263 0.000 1.041 107 K CA -0.420 55.539 56.287 -0.547 0.000 0.905 107 K CB 0.851 32.934 32.500 -0.694 0.000 1.068 107 K HN 0.730 nan 8.250 nan 0.000 0.470 108 L N 4.919 125.990 121.223 -0.252 0.000 2.416 108 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 108 L C 1.664 178.467 176.870 -0.112 0.000 1.161 108 L CA -0.340 54.427 54.840 -0.122 0.000 0.845 108 L CB 0.569 42.581 42.059 -0.078 0.000 1.119 108 L HN 0.628 nan 8.230 nan 0.000 0.464 109 K N 2.260 122.622 120.400 -0.064 0.000 2.097 109 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 109 K C 0.314 176.885 176.600 -0.047 0.000 1.049 109 K CA 1.405 57.663 56.287 -0.048 0.000 0.933 109 K CB 0.002 32.483 32.500 -0.032 0.000 0.717 109 K HN 0.630 nan 8.250 nan 0.000 0.442 110 K N 0.684 121.057 120.400 -0.046 0.000 2.422 110 K HA 0.397 4.717 4.320 -0.000 0.000 0.251 110 K C -2.851 173.719 176.600 -0.051 0.000 0.933 110 K CA -1.964 54.296 56.287 -0.045 0.000 0.798 110 K CB 1.890 34.370 32.500 -0.034 0.000 1.238 110 K HN -0.278 nan 8.250 nan 0.000 0.428 111 P HA -0.074 nan 4.420 nan 0.000 0.269 111 P C -0.464 176.795 177.300 -0.068 0.000 1.209 111 P CA -0.509 62.548 63.100 -0.071 0.000 0.776 111 P CB 0.920 32.564 31.700 -0.092 0.000 0.876 112 V N 2.196 122.077 119.914 -0.055 0.000 2.481 112 V HA 0.520 4.640 4.120 -0.000 0.000 0.286 112 V C 0.096 176.108 176.094 -0.137 0.000 1.042 112 V CA -0.685 61.597 62.300 -0.031 0.000 0.928 112 V CB 0.980 32.844 31.823 0.068 0.000 0.986 112 V HN 0.781 nan 8.190 nan 0.000 0.462 113 A N 6.454 129.216 122.820 -0.097 0.000 2.401 113 A HA 0.626 4.946 4.320 -0.000 0.000 0.259 113 A C -0.472 177.107 177.584 -0.008 0.000 1.103 113 A CA -0.250 51.694 52.037 -0.153 0.000 0.789 113 A CB -0.042 18.924 19.000 -0.057 0.000 1.035 113 A HN 0.681 nan 8.150 nan 0.000 0.491 114 F N 1.517 121.463 119.950 -0.006 0.000 2.389 114 F HA 0.541 5.068 4.527 -0.000 0.000 0.337 114 F C 1.232 177.075 175.800 0.072 0.000 1.112 114 F CA -0.139 57.850 58.000 -0.019 0.000 1.192 114 F CB 1.105 39.965 39.000 -0.233 0.000 1.185 114 F HN 0.754 nan 8.300 nan 0.000 0.552 115 S N -0.313 115.609 115.700 0.369 0.000 2.843 115 S HA 0.358 4.827 4.470 -0.000 0.000 0.301 115 S C -0.003 174.645 174.600 0.080 0.000 1.206 115 S CA -0.755 57.568 58.200 0.206 0.000 0.875 115 S CB 1.241 64.555 63.200 0.190 0.000 1.248 115 S HN 0.345 nan 8.310 nan 0.000 0.555 116 D N -0.102 120.149 120.400 -0.249 0.000 2.310 116 D HA 0.096 4.736 4.640 -0.000 0.000 0.212 116 D C 0.547 176.447 176.300 -0.667 0.000 0.965 116 D CA 1.282 54.937 54.000 -0.575 0.000 0.879 116 D CB -0.251 39.988 40.800 -0.936 0.000 0.921 116 D HN 0.574 nan 8.370 nan 0.000 0.510 117 Y N -0.678 119.669 120.300 0.079 0.000 2.445 117 Y HA 0.379 4.929 4.550 -0.000 0.000 0.247 117 Y C 0.658 176.610 175.900 0.085 0.000 1.129 117 Y CA -0.283 57.872 58.100 0.091 0.000 1.251 117 Y CB 0.896 39.435 38.460 0.132 0.000 1.176 117 Y HN -0.200 nan 8.280 nan 0.000 0.522 118 I N 0.215 120.926 120.570 0.235 0.000 2.478 118 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 118 I C -1.283 175.005 176.117 0.285 0.000 1.042 118 I CA -0.500 60.945 61.300 0.242 0.000 1.067 118 I CB 1.749 39.907 38.000 0.264 0.000 1.233 118 I HN 0.007 nan 8.210 nan 0.000 0.431 119 H N 5.756 124.824 119.070 -0.003 0.000 3.094 119 H HA 0.394 4.949 4.556 -0.000 0.000 0.346 119 H C -2.812 172.498 175.328 -0.030 0.000 1.238 119 H CA -0.829 55.090 56.048 -0.216 0.000 1.209 119 H CB 3.118 32.813 29.762 -0.113 0.000 1.911 119 H HN 0.236 nan 8.280 nan 0.000 0.540 120 P HA 0.161 nan 4.420 nan 0.000 0.281 120 P C -0.633 176.721 177.300 0.090 0.000 1.249 120 P CA -0.385 62.721 63.100 0.010 0.000 0.810 120 P CB 1.682 33.309 31.700 -0.122 0.000 1.008 121 V N 2.690 122.557 119.914 -0.078 0.000 2.743 121 V HA 0.255 4.375 4.120 -0.000 0.000 0.301 121 V C -0.119 175.766 176.094 -0.348 0.000 1.057 121 V CA -0.432 61.511 62.300 -0.595 0.000 1.006 121 V CB 1.120 32.304 31.823 -1.065 0.000 1.024 121 V HN 0.683 nan 8.190 nan 0.000 0.473 122 C N 5.708 124.739 119.300 -0.449 0.000 2.534 122 C HA 0.482 4.942 4.460 -0.000 0.000 0.385 122 C C 0.220 175.120 174.990 -0.150 0.000 1.264 122 C CA -0.808 57.987 59.018 -0.372 0.000 2.342 122 C CB -0.072 27.145 27.740 -0.872 0.000 2.564 122 C HN 0.731 nan 8.230 nan 0.000 0.603 123 L N 4.569 125.812 121.223 0.033 0.000 2.325 123 L HA 0.414 4.754 4.340 -0.000 0.000 0.279 123 L C -1.878 175.215 176.870 0.371 0.000 1.054 123 L CA -1.437 53.513 54.840 0.182 0.000 0.804 123 L CB 1.091 43.233 42.059 0.137 0.000 1.200 123 L HN 0.464 nan 8.230 nan 0.000 0.436 124 P HA 0.056 nan 4.420 nan 0.000 0.271 124 P C -1.299 176.106 177.300 0.175 0.000 1.216 124 P CA -0.319 62.904 63.100 0.206 0.000 0.771 124 P CB 0.706 32.421 31.700 0.025 0.000 0.864 125 D N 2.484 122.888 120.400 0.006 0.000 2.423 125 D HA 0.102 4.742 4.640 -0.000 0.000 0.255 125 D C 1.141 177.215 176.300 -0.376 0.000 1.174 125 D CA -0.727 53.273 54.000 -0.001 0.000 1.008 125 D CB 1.436 42.234 40.800 -0.004 0.000 1.101 125 D HN 0.319 nan 8.370 nan 0.000 0.516 126 R N -0.095 120.201 120.500 -0.340 0.000 2.083 126 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 126 R C 1.742 177.752 176.300 -0.484 0.000 1.137 126 R CA 1.433 57.145 56.100 -0.647 0.000 0.951 126 R CB -0.033 30.215 30.300 -0.087 0.000 0.851 126 R HN 0.434 nan 8.270 nan 0.000 0.434 127 E N 0.339 120.373 120.200 -0.276 0.000 2.106 127 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 127 E C 0.143 176.579 176.600 -0.274 0.000 0.984 127 E CA 0.894 57.160 56.400 -0.223 0.000 0.806 127 E CB -0.251 29.366 29.700 -0.138 0.000 0.750 127 E HN 0.289 nan 8.360 nan 0.000 0.458 128 T N 1.928 116.278 114.554 -0.340 0.000 2.793 128 T HA 0.132 4.482 4.350 -0.000 0.000 0.289 128 T C 1.236 175.696 174.700 -0.400 0.000 0.956 128 T CA 0.410 62.257 62.100 -0.422 0.000 1.177 128 T CB 0.331 68.787 68.868 -0.686 0.000 0.897 128 T HN 0.218 nan 8.240 nan 0.000 0.533 129 L N 1.451 122.616 121.223 -0.096 0.000 2.299 129 L HA -0.136 4.204 4.340 -0.000 0.000 0.474 129 L C 0.504 177.319 176.870 -0.091 0.000 0.727 129 L CA 0.384 55.230 54.840 0.009 0.000 2.891 129 L CB -0.953 41.065 42.059 -0.068 0.000 0.888 129 L HN 0.525 nan 8.230 nan 0.000 0.680 130 L N 2.660 123.739 121.223 -0.240 0.000 2.399 130 L HA 0.233 4.573 4.340 -0.000 0.000 0.257 130 L C 0.246 176.891 176.870 -0.375 0.000 1.236 130 L CA 0.580 55.206 54.840 -0.355 0.000 1.144 130 L CB 0.184 42.008 42.059 -0.393 0.000 1.379 130 L HN 0.197 nan 8.230 nan 0.000 0.414 131 Q N 1.374 120.881 119.800 -0.489 0.000 2.347 131 Q HA 0.555 4.895 4.340 -0.000 0.000 0.271 131 Q C -0.338 175.368 176.000 -0.490 0.000 1.064 131 Q CA -0.839 54.601 55.803 -0.604 0.000 0.800 131 Q CB 2.907 30.975 28.738 -1.117 0.000 1.304 131 Q HN 0.543 nan 8.270 nan 0.000 0.438 132 A N 0.841 123.465 122.820 -0.326 0.000 2.546 132 A HA 0.409 4.729 4.320 -0.000 0.000 0.243 132 A C 1.192 178.690 177.584 -0.144 0.000 1.063 132 A CA 1.293 53.205 52.037 -0.209 0.000 0.757 132 A CB -0.627 18.276 19.000 -0.162 0.000 0.991 132 A HN 1.069 nan 8.150 nan 0.000 0.503 133 G N 0.863 109.632 108.800 -0.051 0.000 2.234 133 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.235 133 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.235 133 G C 0.081 175.100 174.900 0.200 0.000 0.997 133 G CA 0.266 45.399 45.100 0.055 0.000 0.623 133 G HN 0.744 nan 8.290 nan 0.000 0.514 134 Y N 1.833 122.094 120.300 -0.065 0.000 2.346 134 Y HA 0.572 5.122 4.550 -0.000 0.000 0.330 134 Y C 1.117 177.000 175.900 -0.028 0.000 1.178 134 Y CA -0.817 57.251 58.100 -0.054 0.000 1.331 134 Y CB 0.692 39.108 38.460 -0.075 0.000 1.253 134 Y HN 0.114 nan 8.280 nan 0.000 0.529 135 K N 1.477 121.935 120.400 0.096 0.000 2.110 135 K HA 0.677 4.997 4.320 -0.000 0.000 0.263 135 K C 0.254 176.852 176.600 -0.004 0.000 0.975 135 K CA -0.602 55.712 56.287 0.044 0.000 0.895 135 K CB 1.550 34.052 32.500 0.003 0.000 1.060 135 K HN 0.856 nan 8.250 nan 0.000 0.448 136 G N 0.934 109.644 108.800 -0.150 0.000 2.788 136 G HA2 0.541 4.501 3.960 -0.000 0.000 0.293 136 G HA3 0.541 4.501 3.960 -0.000 0.000 0.293 136 G C -1.405 173.087 174.900 -0.680 0.000 1.305 136 G CA -0.636 44.074 45.100 -0.650 0.000 1.005 136 G HN 0.510 nan 8.290 nan 0.000 0.496 137 R N -0.563 119.536 120.500 -0.668 0.000 2.621 137 R HA 0.640 4.980 4.340 -0.000 0.000 0.292 137 R C -1.709 174.401 176.300 -0.318 0.000 0.969 137 R CA -0.433 55.469 56.100 -0.328 0.000 0.887 137 R CB 2.168 32.416 30.300 -0.086 0.000 1.180 137 R HN 0.335 nan 8.270 nan 0.000 0.450 138 V N 3.007 122.835 119.914 -0.143 0.000 2.604 138 V HA 0.512 4.632 4.120 -0.000 0.000 0.305 138 V C -0.393 175.714 176.094 0.022 0.000 1.043 138 V CA -0.652 61.658 62.300 0.017 0.000 0.888 138 V CB 2.120 34.050 31.823 0.178 0.000 0.995 138 V HN 0.991 nan 8.190 nan 0.000 0.429 139 T N 0.602 115.183 114.554 0.045 0.000 2.876 139 T HA 0.945 5.295 4.350 -0.000 0.000 0.289 139 T C -0.174 174.520 174.700 -0.012 0.000 1.014 139 T CA -0.421 61.665 62.100 -0.023 0.000 0.986 139 T CB 2.059 70.898 68.868 -0.049 0.000 1.021 139 T HN 1.317 nan 8.240 nan 0.000 0.458 140 G N -0.121 108.609 108.800 -0.118 0.000 2.523 140 G HA2 0.453 4.413 3.960 -0.000 0.000 0.291 140 G HA3 0.453 4.413 3.960 -0.000 0.000 0.291 140 G C -1.594 173.179 174.900 -0.212 0.000 1.450 140 G CA -0.988 44.069 45.100 -0.072 0.000 0.790 140 G HN 0.702 nan 8.290 nan 0.000 0.496 141 W N 0.764 122.077 121.300 0.021 0.000 3.123 141 W HA 0.456 5.116 4.660 -0.000 0.000 0.383 141 W C 1.392 177.914 176.519 0.005 0.000 1.102 141 W CA 0.123 57.474 57.345 0.009 0.000 1.865 141 W CB 1.003 30.457 29.460 -0.010 0.000 1.111 141 W HN 0.812 nan 8.180 nan 0.000 0.621 142 G N 0.757 109.663 108.800 0.176 0.000 2.570 142 G HA2 0.017 3.976 3.960 -0.000 0.000 0.276 142 G HA3 0.017 3.976 3.960 -0.000 0.000 0.276 142 G C 0.124 175.082 174.900 0.096 0.000 1.346 142 G CA -0.639 44.535 45.100 0.123 0.000 1.034 142 G HN -0.123 nan 8.290 nan 0.000 0.512 143 N N -0.390 118.357 118.700 0.078 0.000 2.353 143 N HA -0.004 4.736 4.740 -0.000 0.000 0.248 143 N C 1.328 176.871 175.510 0.055 0.000 1.240 143 N CA -0.023 53.065 53.050 0.064 0.000 0.862 143 N CB 1.089 39.610 38.487 0.057 0.000 1.086 143 N HN 0.325 nan 8.380 nan 0.000 0.453 144 L N 0.114 121.366 121.223 0.048 0.000 2.509 144 L HA 0.086 4.426 4.340 -0.000 0.000 0.222 144 L C 1.159 178.049 176.870 0.034 0.000 1.123 144 L CA 0.603 55.465 54.840 0.037 0.000 0.856 144 L CB -0.461 41.618 42.059 0.033 0.000 0.985 144 L HN 0.608 nan 8.230 nan 0.000 0.456 145 K N 0.305 120.726 120.400 0.036 0.000 2.555 145 K HA 0.468 4.788 4.320 -0.000 0.000 0.279 145 K C -0.990 175.630 176.600 0.034 0.000 0.986 145 K CA -0.715 55.591 56.287 0.032 0.000 0.880 145 K CB 1.182 33.698 32.500 0.027 0.000 1.474 145 K HN -0.023 nan 8.250 nan 0.000 0.433 146 E N 0.645 120.864 120.200 0.031 0.000 2.343 146 E HA 0.238 4.588 4.350 -0.000 0.000 0.269 146 E C 0.682 177.298 176.600 0.027 0.000 1.047 146 E CA 0.402 56.821 56.400 0.031 0.000 0.874 146 E CB 1.128 30.846 29.700 0.029 0.000 1.033 146 E HN 0.686 nan 8.360 nan 0.000 0.409 147 T N 0.591 115.161 114.554 0.027 0.000 2.851 147 T HA -0.109 4.241 4.350 -0.000 0.000 0.262 147 T C 1.694 176.406 174.700 0.020 0.000 1.043 147 T CA 1.381 63.495 62.100 0.024 0.000 1.140 147 T CB -0.530 68.353 68.868 0.024 0.000 0.872 147 T HN 0.928 nan 8.240 nan 0.000 0.446 148 W N -0.042 121.270 121.300 0.019 0.000 0.689 148 W HA -0.330 4.330 4.660 -0.000 0.000 0.220 148 W C 1.773 178.302 176.519 0.015 0.000 0.930 148 W CA 1.159 58.513 57.345 0.016 0.000 0.343 148 W CB -2.194 27.274 29.460 0.015 0.000 1.926 148 W HN 0.729 nan 8.180 nan 0.000 1.185 149 K N -0.980 119.440 120.400 0.032 0.000 2.598 149 K HA 0.571 4.891 4.320 -0.000 0.000 0.185 149 K C 1.236 177.860 176.600 0.040 0.000 1.458 149 K CA 0.504 56.812 56.287 0.035 0.000 1.079 149 K CB 0.370 32.892 32.500 0.038 0.000 1.253 149 K HN 2.571 nan 8.250 nan 0.000 0.592 150 G N 1.689 110.513 108.800 0.040 0.000 2.854 150 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 150 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 150 G C -0.849 174.087 174.900 0.061 0.000 1.202 150 G CA -0.551 44.577 45.100 0.046 0.000 0.878 150 G HN 0.161 nan 8.290 nan 0.000 0.583 151 Q N 1.768 121.611 119.800 0.072 0.000 2.290 151 Q HA 0.399 4.739 4.340 -0.000 0.000 0.269 151 Q C -1.985 174.092 176.000 0.127 0.000 1.016 151 Q CA -1.408 54.458 55.803 0.106 0.000 0.754 151 Q CB 2.954 31.748 28.738 0.094 0.000 1.247 151 Q HN 0.661 nan 8.270 nan 0.000 0.451 152 P HA 0.113 nan 4.420 nan 0.000 0.274 152 P C 0.306 177.769 177.300 0.271 0.000 1.237 152 P CA -0.130 63.060 63.100 0.149 0.000 0.793 152 P CB 1.015 32.754 31.700 0.065 0.000 0.977 153 S N -0.447 115.383 115.700 0.217 0.000 2.517 153 S HA 0.203 4.673 4.470 -0.000 0.000 0.214 153 S C 0.583 175.417 174.600 0.390 0.000 0.991 153 S CA -0.154 58.219 58.200 0.289 0.000 0.906 153 S CB -0.119 63.178 63.200 0.161 0.000 0.789 153 S HN 0.268 nan 8.310 nan 0.000 0.513 154 V N 2.072 122.090 119.914 0.173 0.000 2.789 154 V HA 0.472 4.592 4.120 -0.000 0.000 0.311 154 V C -0.314 175.418 176.094 -0.604 0.000 1.073 154 V CA -1.202 61.076 62.300 -0.036 0.000 0.921 154 V CB 1.805 33.597 31.823 -0.052 0.000 1.009 154 V HN 0.416 nan 8.190 nan 0.000 0.426 155 L N 3.903 124.480 121.223 -1.078 0.000 2.593 155 L HA 0.095 4.435 4.340 -0.000 0.000 0.287 155 L C 0.196 176.695 176.870 -0.618 0.000 1.243 155 L CA 1.135 55.202 54.840 -1.288 0.000 0.890 155 L CB 0.180 41.770 42.059 -0.783 0.000 1.134 155 L HN 0.657 nan 8.230 nan 0.000 0.502 156 Q N 3.836 123.332 119.800 -0.507 0.000 2.235 156 Q HA 0.625 4.965 4.340 -0.000 0.000 0.256 156 Q C -1.116 174.768 176.000 -0.193 0.000 0.951 156 Q CA -0.611 55.036 55.803 -0.261 0.000 0.890 156 Q CB 2.148 30.784 28.738 -0.171 0.000 1.279 156 Q HN 0.538 nan 8.270 nan 0.000 0.444 157 V N 1.123 120.959 119.914 -0.130 0.000 2.709 157 V HA 0.645 4.765 4.120 -0.000 0.000 0.308 157 V C -0.726 175.343 176.094 -0.043 0.000 1.062 157 V CA -0.840 61.403 62.300 -0.094 0.000 0.901 157 V CB 2.291 34.048 31.823 -0.111 0.000 1.003 157 V HN 0.513 nan 8.190 nan 0.000 0.425 158 V N 3.608 123.512 119.914 -0.017 0.000 2.841 158 V HA 0.636 4.756 4.120 -0.000 0.000 0.310 158 V C -1.228 174.874 176.094 0.013 0.000 1.090 158 V CA -0.531 61.782 62.300 0.023 0.000 0.930 158 V CB 2.589 34.450 31.823 0.063 0.000 1.014 158 V HN 0.946 nan 8.190 nan 0.000 0.425 159 N N 5.920 124.649 118.700 0.048 0.000 2.421 159 N HA 0.700 5.440 4.740 -0.000 0.000 0.285 159 N C -1.200 174.347 175.510 0.062 0.000 1.027 159 N CA -0.171 52.890 53.050 0.019 0.000 0.918 159 N CB 1.816 40.331 38.487 0.046 0.000 1.152 159 N HN 0.585 nan 8.380 nan 0.000 0.485 160 L N 2.497 123.694 121.223 -0.043 0.000 2.422 160 L HA 0.565 4.905 4.340 -0.000 0.000 0.264 160 L C -2.447 174.358 176.870 -0.107 0.000 0.984 160 L CA -1.916 52.848 54.840 -0.127 0.000 0.819 160 L CB 3.143 45.212 42.059 0.016 0.000 1.330 160 L HN 0.259 nan 8.230 nan 0.000 0.410 161 P HA 0.281 nan 4.420 nan 0.000 0.284 161 P C -0.458 176.804 177.300 -0.063 0.000 1.253 161 P CA -0.313 62.713 63.100 -0.124 0.000 0.800 161 P CB 1.253 32.834 31.700 -0.197 0.000 0.961 162 I N 2.298 122.863 120.570 -0.008 0.000 2.648 162 I HA 0.038 4.208 4.170 -0.000 0.000 0.284 162 I C 0.691 176.713 176.117 -0.159 0.000 1.153 162 I CA 0.082 61.322 61.300 -0.099 0.000 1.426 162 I CB 0.472 38.365 38.000 -0.179 0.000 1.381 162 I HN 0.070 nan 8.210 nan 0.000 0.571 163 V N 5.552 125.333 119.914 -0.222 0.000 2.630 163 V HA 0.198 4.318 4.120 -0.000 0.000 0.305 163 V C -0.086 175.864 176.094 -0.240 0.000 1.046 163 V CA -0.875 61.242 62.300 -0.304 0.000 0.934 163 V CB 1.771 33.231 31.823 -0.606 0.000 1.003 163 V HN 0.638 nan 8.190 nan 0.000 0.451 164 E N 1.909 121.989 120.200 -0.200 0.000 2.414 164 E HA 0.090 4.440 4.350 -0.000 0.000 0.263 164 E C 1.000 177.531 176.600 -0.114 0.000 1.000 164 E CA 0.145 56.463 56.400 -0.136 0.000 0.914 164 E CB 0.331 29.971 29.700 -0.101 0.000 0.948 164 E HN 0.474 nan 8.360 nan 0.000 0.444 165 R N 3.798 124.261 120.500 -0.061 0.000 2.096 165 R HA -0.151 4.189 4.340 -0.000 0.000 0.240 165 R C -0.820 175.488 176.300 0.014 0.000 1.139 165 R CA 1.753 57.850 56.100 -0.006 0.000 0.952 165 R CB -0.866 29.445 30.300 0.019 0.000 0.854 165 R HN 0.491 nan 8.270 nan 0.000 0.436 166 P HA -0.093 nan 4.420 nan 0.000 0.218 166 P C 1.065 178.380 177.300 0.025 0.000 1.149 166 P CA 0.902 64.014 63.100 0.021 0.000 0.817 166 P CB 0.116 31.822 31.700 0.010 0.000 0.785 167 V N -0.605 119.299 119.914 -0.017 0.000 2.358 167 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 167 V C 2.506 178.600 176.094 0.001 0.000 1.047 167 V CA 1.886 64.173 62.300 -0.023 0.000 1.035 167 V CB -1.446 30.308 31.823 -0.116 0.000 0.658 167 V HN 0.198 nan 8.190 nan 0.000 0.452 168 c N -0.138 118.428 118.600 -0.058 0.000 2.413 168 c HA -0.209 4.361 4.570 -0.000 0.000 0.276 168 c C 2.780 177.052 174.090 0.304 0.000 1.236 168 c CA 1.558 57.935 56.329 0.081 0.000 1.735 168 c CB -0.974 41.556 42.510 0.033 0.000 2.031 168 c HN 0.594 nan 8.230 nan 0.000 0.474 169 K N 0.616 121.141 120.400 0.208 0.000 2.097 169 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 169 K C 1.210 177.908 176.600 0.164 0.000 1.049 169 K CA 1.802 58.202 56.287 0.189 0.000 0.933 169 K CB -0.203 32.369 32.500 0.120 0.000 0.717 169 K HN 0.402 nan 8.250 nan 0.000 0.442 170 D N -0.180 120.307 120.400 0.145 0.000 2.347 170 D HA -0.069 4.571 4.640 -0.000 0.000 0.215 170 D C 1.658 178.054 176.300 0.159 0.000 0.976 170 D CA 0.895 54.971 54.000 0.127 0.000 0.884 170 D CB 0.228 41.088 40.800 0.100 0.000 0.915 170 D HN 0.295 nan 8.370 nan 0.000 0.526 171 S N -1.375 114.466 115.700 0.235 0.000 2.562 171 S HA 0.039 4.508 4.470 -0.000 0.000 0.221 171 S C 0.905 175.646 174.600 0.234 0.000 0.975 171 S CA 0.056 58.416 58.200 0.267 0.000 0.918 171 S CB 0.308 63.776 63.200 0.447 0.000 0.772 171 S HN 0.077 nan 8.310 nan 0.000 0.531 172 T N -0.176 114.509 114.554 0.219 0.000 2.853 172 T HA 0.449 4.799 4.350 -0.000 0.000 0.311 172 T C -0.063 174.698 174.700 0.102 0.000 1.307 172 T CA -0.813 61.393 62.100 0.177 0.000 1.019 172 T CB 1.574 70.598 68.868 0.260 0.000 1.264 172 T HN 0.096 nan 8.240 nan 0.000 0.497 173 R N 1.462 121.994 120.500 0.053 0.000 2.276 173 R HA 0.293 4.633 4.340 -0.000 0.000 0.196 173 R C 0.454 176.726 176.300 -0.046 0.000 0.961 173 R CA 0.139 56.242 56.100 0.005 0.000 1.024 173 R CB -0.034 30.261 30.300 -0.008 0.000 0.940 173 R HN 0.539 nan 8.270 nan 0.000 0.480 174 I N 1.623 122.144 120.570 -0.081 0.000 2.634 174 I HA -0.013 4.157 4.170 -0.000 0.000 0.284 174 I C 0.930 176.954 176.117 -0.154 0.000 1.124 174 I CA -0.027 61.139 61.300 -0.223 0.000 1.417 174 I CB 0.531 38.203 38.000 -0.547 0.000 1.396 174 I HN -0.076 nan 8.210 nan 0.000 0.571 175 R N 6.753 127.149 120.500 -0.174 0.000 2.288 175 R HA 0.231 4.571 4.340 -0.000 0.000 0.330 175 R C -0.692 175.566 176.300 -0.071 0.000 1.069 175 R CA -0.623 55.419 56.100 -0.097 0.000 0.941 175 R CB 0.228 30.467 30.300 -0.101 0.000 0.998 175 R HN 0.425 nan 8.270 nan 0.000 0.452 176 I N 3.942 124.524 120.570 0.019 0.000 2.581 176 I HA 0.124 4.294 4.170 -0.000 0.000 0.288 176 I C 1.109 177.279 176.117 0.089 0.000 1.047 176 I CA 0.036 61.401 61.300 0.107 0.000 1.374 176 I CB 1.069 39.193 38.000 0.207 0.000 1.423 176 I HN 0.710 nan 8.210 nan 0.000 0.549 177 T N -0.089 114.535 114.554 0.117 0.000 2.910 177 T HA 0.378 4.728 4.350 -0.000 0.000 0.287 177 T C 0.435 175.204 174.700 0.114 0.000 1.050 177 T CA -0.673 61.474 62.100 0.078 0.000 1.011 177 T CB 1.839 70.729 68.868 0.036 0.000 1.195 177 T HN 0.437 nan 8.240 nan 0.000 0.540 178 D N 0.531 120.973 120.400 0.068 0.000 2.371 178 D HA 0.005 4.645 4.640 -0.000 0.000 0.221 178 D C 0.942 177.278 176.300 0.061 0.000 0.986 178 D CA 0.436 54.475 54.000 0.065 0.000 0.899 178 D CB -0.100 40.704 40.800 0.008 0.000 0.902 178 D HN 0.449 nan 8.370 nan 0.000 0.530 179 N N 0.046 118.790 118.700 0.074 0.000 2.370 179 N HA 0.072 4.811 4.740 -0.000 0.000 0.198 179 N C 0.186 175.834 175.510 0.230 0.000 1.156 179 N CA 0.277 53.384 53.050 0.095 0.000 0.839 179 N CB 0.464 38.964 38.487 0.023 0.000 0.989 179 N HN 0.295 nan 8.380 nan 0.000 0.468 180 M N -0.058 119.713 119.600 0.286 0.000 2.550 180 M HA 0.457 4.937 4.480 -0.000 0.000 0.292 180 M C -1.141 175.374 176.300 0.358 0.000 1.221 180 M CA -1.055 54.425 55.300 0.299 0.000 0.873 180 M CB 2.526 35.345 32.600 0.365 0.000 1.727 180 M HN -0.079 nan 8.290 nan 0.000 0.459 181 F N -0.110 119.911 119.950 0.119 0.000 2.629 181 F HA 0.936 5.463 4.527 -0.000 0.000 0.316 181 F C -0.855 174.807 175.800 -0.232 0.000 1.081 181 F CA -1.394 56.572 58.000 -0.055 0.000 0.954 181 F CB 0.957 39.839 39.000 -0.197 0.000 1.337 181 F HN 0.841 nan 8.300 nan 0.000 0.474 182 c N 1.626 120.069 118.600 -0.261 0.000 2.667 182 c HA 1.020 5.590 4.570 -0.000 0.000 0.323 182 c C -0.609 173.316 174.090 -0.274 0.000 1.214 182 c CA -0.089 55.863 56.329 -0.628 0.000 1.721 182 c CB 0.746 42.397 42.510 -1.431 0.000 2.275 182 c HN 1.525 nan 8.230 nan 0.000 0.491 183 A N 1.661 124.385 122.820 -0.161 0.000 2.520 183 A HA 0.731 5.051 4.320 -0.000 0.000 0.298 183 A C -1.532 176.111 177.584 0.099 0.000 1.051 183 A CA -0.459 51.550 52.037 -0.046 0.000 0.690 183 A CB 0.645 19.640 19.000 -0.008 0.000 1.281 183 A HN 0.911 nan 8.150 nan 0.000 0.402 184 Y N 1.250 121.672 120.300 0.203 0.000 2.336 184 Y HA 0.234 4.784 4.550 -0.000 0.000 0.331 184 Y C 1.544 177.582 175.900 0.229 0.000 1.211 184 Y CA 0.326 58.530 58.100 0.174 0.000 1.346 184 Y CB 1.079 39.596 38.460 0.095 0.000 1.271 184 Y HN 0.751 nan 8.280 nan 0.000 0.538 185 K N 1.078 121.703 120.400 0.375 0.000 2.418 185 K HA -0.053 4.267 4.320 -0.000 0.000 0.195 185 K C 0.347 177.056 176.600 0.181 0.000 1.035 185 K CA 0.125 56.592 56.287 0.300 0.000 1.003 185 K CB 0.121 32.767 32.500 0.243 0.000 0.793 185 K HN 0.455 nan 8.250 nan 0.000 0.494 186 K N 1.562 121.785 120.400 -0.295 0.000 5.218 186 K HA -0.235 4.085 4.320 -0.000 0.000 0.568 186 K C -0.514 175.829 176.600 -0.428 0.000 2.569 186 K CA 1.232 57.200 56.287 -0.531 0.000 2.017 186 K CB 0.153 31.970 32.500 -1.138 0.000 2.153 186 K HN 0.248 nan 8.250 nan 0.000 0.446 187 R N -0.261 120.092 120.500 -0.244 0.000 2.950 187 R HA 0.785 5.125 4.340 -0.000 0.000 0.253 187 R C 0.037 176.417 176.300 0.134 0.000 1.168 187 R CA -0.565 55.537 56.100 0.003 0.000 1.014 187 R CB 1.866 32.168 30.300 0.004 0.000 1.228 187 R HN 0.865 nan 8.270 nan 0.000 0.487 188 G N 0.799 109.704 108.800 0.175 0.000 2.306 188 G HA2 0.268 4.228 3.960 -0.000 0.000 0.340 188 G HA3 0.268 4.228 3.960 -0.000 0.000 0.340 188 G C -2.076 172.927 174.900 0.172 0.000 1.630 188 G CA -0.676 44.529 45.100 0.175 0.000 0.937 188 G HN 0.541 nan 8.290 nan 0.000 0.693 189 D N -0.633 119.846 120.400 0.131 0.000 2.742 189 D HA 0.708 5.348 4.640 -0.000 0.000 0.262 189 D C 0.345 176.716 176.300 0.118 0.000 1.240 189 D CA 0.631 54.710 54.000 0.132 0.000 0.752 189 D CB 1.672 42.528 40.800 0.092 0.000 1.290 189 D HN 1.150 nan 8.370 nan 0.000 0.420 190 A N 0.307 123.209 122.820 0.137 0.000 2.280 190 A HA 0.850 5.170 4.320 -0.000 0.000 0.268 190 A C -0.119 177.507 177.584 0.070 0.000 1.111 190 A CA 0.642 52.743 52.037 0.107 0.000 0.814 190 A CB 0.431 19.494 19.000 0.105 0.000 1.093 190 A HN 0.848 nan 8.150 nan 0.000 0.498 191 A N -0.716 122.145 122.820 0.068 0.000 2.567 191 A HA 0.638 4.958 4.320 -0.000 0.000 0.289 191 A C -0.711 176.918 177.584 0.076 0.000 1.177 191 A CA -0.710 51.366 52.037 0.065 0.000 0.694 191 A CB 0.378 19.415 19.000 0.061 0.000 1.292 191 A HN 0.760 nan 8.150 nan 0.000 0.425 192 E N -0.150 120.096 120.200 0.076 0.000 2.502 192 E HA 0.310 4.659 4.350 -0.000 0.000 0.261 192 E C 1.078 177.729 176.600 0.086 0.000 0.974 192 E CA 1.633 58.085 56.400 0.087 0.000 0.936 192 E CB 0.404 30.148 29.700 0.074 0.000 0.926 192 E HN 1.764 nan 8.360 nan 0.000 0.459 193 G N 3.759 112.615 108.800 0.094 0.000 2.234 193 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.235 193 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.235 193 G C 0.587 175.544 174.900 0.094 0.000 0.997 193 G CA 0.200 45.348 45.100 0.080 0.000 0.623 193 G HN 0.536 nan 8.290 nan 0.000 0.514 194 D N 1.029 121.490 120.400 0.102 0.000 2.350 194 D HA 0.223 4.863 4.640 -0.000 0.000 0.213 194 D C 1.359 177.724 176.300 0.109 0.000 1.031 194 D CA 0.637 54.702 54.000 0.108 0.000 0.861 194 D CB 0.203 41.064 40.800 0.101 0.000 0.926 194 D HN 0.369 nan 8.370 nan 0.000 0.520 195 S N -0.554 115.213 115.700 0.111 0.000 2.558 195 S HA 0.287 4.757 4.470 -0.000 0.000 0.287 195 S C 1.606 176.233 174.600 0.045 0.000 1.321 195 S CA 0.833 59.093 58.200 0.100 0.000 1.048 195 S CB 0.990 64.252 63.200 0.103 0.000 0.844 195 S HN 0.466 nan 8.310 nan 0.000 0.512 196 G N 1.693 110.527 108.800 0.056 0.000 2.253 196 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.251 196 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.251 196 G C 0.447 175.427 174.900 0.135 0.000 0.998 196 G CA -0.013 45.127 45.100 0.067 0.000 0.621 196 G HN 1.174 nan 8.290 nan 0.000 0.524 197 G N 1.510 110.403 108.800 0.155 0.000 2.554 197 G HA2 0.512 4.472 3.960 -0.000 0.000 0.238 197 G HA3 0.512 4.472 3.960 -0.000 0.000 0.238 197 G C -1.641 173.403 174.900 0.240 0.000 1.259 197 G CA 0.114 45.329 45.100 0.192 0.000 0.843 197 G HN 0.428 nan 8.290 nan 0.000 0.582 198 P HA 0.279 nan 4.420 nan 0.000 0.282 198 P C -1.275 176.211 177.300 0.311 0.000 1.249 198 P CA -0.565 62.701 63.100 0.277 0.000 0.806 198 P CB 1.408 33.250 31.700 0.237 0.000 0.984 199 F N 4.632 124.694 119.950 0.187 0.000 2.361 199 F HA 0.400 4.927 4.527 -0.000 0.000 0.364 199 F C -0.561 175.320 175.800 0.134 0.000 1.117 199 F CA -0.639 57.428 58.000 0.111 0.000 1.071 199 F CB 0.718 39.712 39.000 -0.011 0.000 1.188 199 F HN 0.178 nan 8.300 nan 0.000 0.464 200 V N 4.507 124.414 119.914 -0.012 0.000 2.919 200 V HA 0.725 4.845 4.120 -0.000 0.000 0.316 200 V C -0.690 175.489 176.094 0.142 0.000 1.077 200 V CA -0.947 61.446 62.300 0.156 0.000 0.977 200 V CB 2.051 34.005 31.823 0.219 0.000 1.039 200 V HN 0.837 nan 8.190 nan 0.000 0.441 201 M N 2.543 122.296 119.600 0.256 0.000 2.501 201 M HA 0.522 5.002 4.480 -0.000 0.000 0.293 201 M C -0.870 175.413 176.300 -0.027 0.000 1.192 201 M CA -0.572 54.802 55.300 0.124 0.000 0.886 201 M CB 2.736 35.382 32.600 0.077 0.000 1.710 201 M HN 0.827 nan 8.290 nan 0.000 0.457 202 K N 1.214 121.349 120.400 -0.441 0.000 2.227 202 K HA 0.369 4.689 4.320 -0.000 0.000 0.280 202 K C 0.173 176.557 176.600 -0.360 0.000 1.041 202 K CA -0.136 55.681 56.287 -0.783 0.000 0.905 202 K CB 1.541 33.238 32.500 -1.339 0.000 1.068 202 K HN 0.737 nan 8.250 nan 0.000 0.470 203 S N 3.601 119.182 115.700 -0.199 0.000 2.215 203 S HA -0.128 4.341 4.470 -0.000 0.000 0.153 203 S C 0.693 175.200 174.600 -0.155 0.000 1.352 203 S CA 0.993 59.115 58.200 -0.130 0.000 2.310 203 S CB -0.483 62.731 63.200 0.024 0.000 0.348 203 S HN 1.031 nan 8.310 nan 0.000 0.354 204 N N 0.957 119.649 118.700 -0.013 0.000 2.139 204 N HA -0.382 4.358 4.740 -0.000 0.000 0.233 204 N C 0.244 175.746 175.510 -0.014 0.000 1.321 204 N CA 1.154 54.206 53.050 0.004 0.000 0.801 204 N CB -1.428 37.085 38.487 0.044 0.000 1.254 204 N HN 0.667 nan 8.380 nan 0.000 0.625 205 N N -0.879 117.787 118.700 -0.057 0.000 2.753 205 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 205 N C -0.927 174.502 175.510 -0.136 0.000 1.097 205 N CA 1.383 54.368 53.050 -0.109 0.000 0.786 205 N CB -0.647 37.804 38.487 -0.061 0.000 1.137 205 N HN 0.595 nan 8.380 nan 0.000 0.566 206 R N -0.915 119.528 120.500 -0.096 0.000 2.536 206 R HA 0.398 4.738 4.340 -0.000 0.000 0.279 206 R C -0.447 175.715 176.300 -0.230 0.000 1.001 206 R CA -0.543 55.483 56.100 -0.123 0.000 1.027 206 R CB 0.593 30.788 30.300 -0.176 0.000 1.096 206 R HN 0.113 nan 8.270 nan 0.000 0.502 207 W N 1.546 122.735 121.300 -0.184 0.000 2.316 207 W HA 0.270 4.930 4.660 -0.000 0.000 0.311 207 W C -0.483 175.746 176.519 -0.484 0.000 1.217 207 W CA 0.007 57.218 57.345 -0.223 0.000 1.199 207 W CB 0.512 29.807 29.460 -0.275 0.000 1.202 207 W HN 0.397 nan 8.180 nan 0.000 0.528 208 Y N 1.416 121.713 120.300 -0.005 0.000 2.393 208 Y HA 0.205 4.755 4.550 -0.000 0.000 0.341 208 Y C 0.234 176.130 175.900 -0.007 0.000 0.988 208 Y CA -1.270 56.802 58.100 -0.046 0.000 1.078 208 Y CB 1.753 40.193 38.460 -0.034 0.000 1.203 208 Y HN 0.307 nan 8.280 nan 0.000 0.453 209 Q N 3.677 123.538 119.800 0.101 0.000 2.361 209 Q HA 0.179 4.519 4.340 -0.000 0.000 0.250 209 Q C 0.020 176.163 176.000 0.238 0.000 1.023 209 Q CA -0.308 55.580 55.803 0.141 0.000 0.915 209 Q CB 0.580 29.362 28.738 0.073 0.000 1.238 209 Q HN 0.767 nan 8.270 nan 0.000 0.451 210 M N 1.976 121.758 119.600 0.305 0.000 2.501 210 M HA 0.283 4.763 4.480 -0.000 0.000 0.261 210 M C 0.679 177.190 176.300 0.352 0.000 1.129 210 M CA 0.458 55.906 55.300 0.247 0.000 1.126 210 M CB 0.321 32.990 32.600 0.116 0.000 1.359 210 M HN 0.557 nan 8.290 nan 0.000 0.471 211 G N 0.349 109.435 108.800 0.476 0.000 2.672 211 G HA2 0.733 4.693 3.960 -0.000 0.000 0.292 211 G HA3 0.733 4.693 3.960 -0.000 0.000 0.292 211 G C -1.491 173.638 174.900 0.383 0.000 1.375 211 G CA -0.564 44.801 45.100 0.442 0.000 0.890 211 G HN 0.121 nan 8.290 nan 0.000 0.476 212 I N 0.688 121.442 120.570 0.306 0.000 2.498 212 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 212 I C 0.074 176.326 176.117 0.224 0.000 1.032 212 I CA -1.068 60.394 61.300 0.271 0.000 1.073 212 I CB 2.338 40.454 38.000 0.193 0.000 1.251 212 I HN 0.148 nan 8.210 nan 0.000 0.426 213 V N 4.985 125.032 119.914 0.221 0.000 2.557 213 V HA -0.052 4.068 4.120 -0.000 0.000 0.301 213 V C 0.885 176.974 176.094 -0.008 0.000 1.026 213 V CA 0.861 63.145 62.300 -0.028 0.000 1.137 213 V CB 0.828 32.694 31.823 0.072 0.000 0.917 213 V HN 0.986 nan 8.190 nan 0.000 0.484 214 S N 4.833 120.451 115.700 -0.138 0.000 3.148 214 S HA 0.322 4.791 4.470 -0.000 0.000 0.246 214 S C -0.080 174.664 174.600 0.240 0.000 1.041 214 S CA 0.012 58.301 58.200 0.148 0.000 0.813 214 S CB 0.539 63.845 63.200 0.177 0.000 0.813 214 S HN 0.884 nan 8.310 nan 0.000 0.546 215 W N -0.231 121.020 121.300 -0.082 0.000 2.937 215 W HA 0.636 5.296 4.660 -0.000 0.000 0.360 215 W C -0.440 176.088 176.519 0.014 0.000 1.215 215 W CA -0.529 56.775 57.345 -0.068 0.000 1.183 215 W CB 0.292 29.684 29.460 -0.114 0.000 1.458 215 W HN 0.473 nan 8.180 nan 0.000 0.574 216 G N 0.397 109.396 108.800 0.332 0.000 2.488 216 G HA2 0.412 4.372 3.960 -0.000 0.000 0.301 216 G HA3 0.412 4.372 3.960 -0.000 0.000 0.301 216 G C -2.077 172.991 174.900 0.280 0.000 1.339 216 G CA -0.810 44.423 45.100 0.221 0.000 0.803 216 G HN 0.460 nan 8.290 nan 0.000 0.482 220 A N 0.090 122.933 122.820 0.039 0.000 3.453 220 A HA 0.817 5.137 4.320 -0.000 0.000 0.262 220 A C -0.030 177.572 177.584 0.030 0.000 1.026 220 A CA -0.086 51.974 52.037 0.039 0.000 0.938 220 A CB 0.078 19.106 19.000 0.045 0.000 1.246 220 A HN 0.724 nan 8.150 nan 0.000 0.546 221 R N 0.487 120.977 120.500 -0.017 0.000 3.964 221 R HA 0.104 4.444 4.340 -0.000 0.000 0.244 221 R C -2.105 174.154 176.300 -0.069 0.000 1.004 221 R CA -1.006 55.078 56.100 -0.028 0.000 1.148 221 R CB 0.680 30.969 30.300 -0.019 0.000 1.234 221 R HN 0.398 nan 8.270 nan 0.000 0.567 222 D N 0.906 121.277 120.400 -0.049 0.000 2.487 222 D HA 0.201 4.841 4.640 -0.000 0.000 0.243 222 D C 1.416 177.653 176.300 -0.105 0.000 1.154 222 D CA 2.205 56.167 54.000 -0.063 0.000 0.876 222 D CB 0.942 41.728 40.800 -0.024 0.000 1.161 222 D HN 0.782 nan 8.370 nan 0.000 0.478 223 G N 1.857 110.543 108.800 -0.189 0.000 2.176 223 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 223 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 223 G C 0.388 175.065 174.900 -0.372 0.000 0.979 223 G CA 0.077 45.055 45.100 -0.204 0.000 0.641 223 G HN 0.439 nan 8.290 nan 0.000 0.530 224 K N -0.497 119.621 120.400 -0.470 0.000 2.221 224 K HA 0.757 5.076 4.320 -0.000 0.000 0.243 224 K C -0.948 175.225 176.600 -0.711 0.000 0.968 224 K CA -0.596 55.470 56.287 -0.367 0.000 0.846 224 K CB 1.716 34.151 32.500 -0.108 0.000 1.141 224 K HN 0.183 nan 8.250 nan 0.000 0.434 225 Y N -1.464 118.847 120.300 0.019 0.000 2.581 225 Y HA 0.400 4.950 4.550 -0.000 0.000 0.345 225 Y C 0.679 176.460 175.900 -0.197 0.000 1.036 225 Y CA -1.026 57.007 58.100 -0.111 0.000 1.042 225 Y CB 1.932 40.240 38.460 -0.253 0.000 1.289 225 Y HN 0.705 nan 8.280 nan 0.000 0.471 226 G N 1.014 109.786 108.800 -0.046 0.000 2.415 226 G HA2 0.479 4.439 3.960 -0.000 0.000 0.269 226 G HA3 0.479 4.439 3.960 -0.000 0.000 0.269 226 G C -1.437 173.111 174.900 -0.586 0.000 1.209 226 G CA -0.179 44.797 45.100 -0.207 0.000 0.835 226 G HN 0.317 nan 8.290 nan 0.000 0.534 227 F N 0.215 119.638 119.950 -0.878 0.000 2.450 227 F HA 0.579 5.106 4.527 -0.000 0.000 0.332 227 F C -0.401 174.716 175.800 -1.137 0.000 1.093 227 F CA -0.339 57.041 58.000 -1.034 0.000 1.003 227 F CB 2.031 39.941 39.000 -1.817 0.000 1.151 227 F HN 0.315 nan 8.300 nan 0.000 0.474 228 Y N -0.149 119.779 120.300 -0.621 0.000 2.477 228 Y HA 0.365 4.915 4.550 -0.000 0.000 0.347 228 Y C 0.073 175.707 175.900 -0.444 0.000 0.981 228 Y CA -1.338 56.382 58.100 -0.633 0.000 1.033 228 Y CB 1.820 39.491 38.460 -1.314 0.000 1.245 228 Y HN 0.411 nan 8.280 nan 0.000 0.455 229 T N 2.852 117.399 114.554 -0.011 0.000 2.888 229 T HA -0.040 4.310 4.350 -0.000 0.000 0.301 229 T C -0.252 174.583 174.700 0.225 0.000 1.001 229 T CA 0.027 62.203 62.100 0.127 0.000 1.147 229 T CB -0.178 68.779 68.868 0.150 0.000 0.931 229 T HN 0.441 nan 8.240 nan 0.000 0.541 230 H N 4.362 123.565 119.070 0.222 0.000 3.004 230 H HA 0.186 4.742 4.556 -0.000 0.000 0.267 230 H C 0.935 176.419 175.328 0.261 0.000 1.165 230 H CA -0.597 55.666 56.048 0.358 0.000 1.450 230 H CB 0.057 30.005 29.762 0.310 0.000 1.488 230 H HN 0.376 nan 8.280 nan 0.000 0.478 231 V N 6.054 126.242 119.914 0.456 0.000 2.343 231 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 231 V C 2.188 178.503 176.094 0.367 0.000 1.051 231 V CA 1.729 64.243 62.300 0.356 0.000 1.036 231 V CB -0.879 31.126 31.823 0.303 0.000 0.654 231 V HN 0.603 nan 8.190 nan 0.000 0.451 232 F N 1.023 121.185 119.950 0.352 0.000 2.171 232 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 232 F C 2.555 178.453 175.800 0.164 0.000 1.090 232 F CA 1.525 59.669 58.000 0.240 0.000 1.293 232 F CB -0.290 38.841 39.000 0.218 0.000 1.013 232 F HN -0.086 nan 8.300 nan 0.000 0.486 233 R N 0.366 120.856 120.500 -0.015 0.000 2.200 233 R HA -0.067 4.272 4.340 -0.000 0.000 0.234 233 R C 1.623 177.831 176.300 -0.154 0.000 1.127 233 R CA 1.124 57.062 56.100 -0.271 0.000 0.989 233 R CB -0.567 29.512 30.300 -0.368 0.000 0.869 233 R HN 0.382 nan 8.270 nan 0.000 0.459 234 L N -0.201 121.017 121.223 -0.007 0.000 2.769 234 L HA 0.145 4.485 4.340 -0.000 0.000 0.240 234 L C 1.993 178.953 176.870 0.150 0.000 1.163 234 L CA -0.076 54.830 54.840 0.111 0.000 0.962 234 L CB 0.121 42.285 42.059 0.176 0.000 1.258 234 L HN -0.063 nan 8.230 nan 0.000 0.513 235 K N 0.956 121.341 120.400 -0.025 0.000 2.147 235 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 235 K C 1.757 178.335 176.600 -0.036 0.000 1.049 235 K CA 1.231 57.500 56.287 -0.029 0.000 0.936 235 K CB 0.218 32.652 32.500 -0.110 0.000 0.722 235 K HN 0.274 nan 8.250 nan 0.000 0.446 236 K N -0.797 119.575 120.400 -0.046 0.000 2.148 236 K HA -0.181 4.138 4.320 -0.000 0.000 0.204 236 K C 1.727 178.335 176.600 0.013 0.000 1.050 236 K CA 1.352 57.622 56.287 -0.028 0.000 0.942 236 K CB -0.172 32.312 32.500 -0.027 0.000 0.724 236 K HN 0.282 nan 8.250 nan 0.000 0.446 237 W N 1.756 123.016 121.300 -0.067 0.000 2.381 237 W HA -0.083 4.577 4.660 -0.000 0.000 0.301 237 W C 1.428 177.861 176.519 -0.144 0.000 1.205 237 W CA 1.048 58.337 57.345 -0.093 0.000 1.285 237 W CB -0.133 29.303 29.460 -0.039 0.000 1.133 237 W HN -0.120 nan 8.180 nan 0.000 0.521 238 I N 0.655 121.090 120.570 -0.225 0.000 2.163 238 I HA -0.384 3.785 4.170 -0.000 0.000 0.243 238 I C 2.688 178.458 176.117 -0.577 0.000 1.085 238 I CA 2.055 63.039 61.300 -0.527 0.000 1.347 238 I CB -0.887 37.005 38.000 -0.180 0.000 1.044 238 I HN 0.166 nan 8.210 nan 0.000 0.408 239 Q N 1.475 121.066 119.800 -0.347 0.000 2.084 239 Q HA -0.274 4.066 4.340 -0.000 0.000 0.202 239 Q C 2.328 178.124 176.000 -0.341 0.000 0.978 239 Q CA 1.740 57.365 55.803 -0.297 0.000 0.844 239 Q CB -0.057 28.584 28.738 -0.162 0.000 0.898 239 Q HN 0.338 nan 8.270 nan 0.000 0.426 240 K N -0.203 119.989 120.400 -0.347 0.000 2.057 240 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 240 K C 1.976 178.324 176.600 -0.420 0.000 1.049 240 K CA 1.358 57.463 56.287 -0.303 0.000 0.931 240 K CB -0.007 32.357 32.500 -0.226 0.000 0.714 240 K HN 0.163 nan 8.250 nan 0.000 0.440 241 V N 1.566 121.039 119.914 -0.734 0.000 2.307 241 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 241 V C 2.303 177.894 176.094 -0.839 0.000 1.045 241 V CA 1.624 63.409 62.300 -0.857 0.000 1.024 241 V CB -0.230 30.800 31.823 -1.321 0.000 0.651 241 V HN 0.287 nan 8.190 nan 0.000 0.449 242 I N -0.021 120.000 120.570 -0.915 0.000 2.193 242 I HA -0.142 4.028 4.170 -0.000 0.000 0.240 242 I C 1.432 177.402 176.117 -0.245 0.000 1.084 242 I CA 1.381 62.133 61.300 -0.914 0.000 1.365 242 I CB -0.371 37.004 38.000 -1.042 0.000 1.064 242 I HN 0.318 nan 8.210 nan 0.000 0.410 243 D N 0.760 121.047 120.400 -0.188 0.000 2.344 243 D HA -0.063 4.577 4.640 -0.000 0.000 0.242 243 D C 1.425 177.738 176.300 0.022 0.000 1.159 243 D CA 0.334 54.323 54.000 -0.017 0.000 0.859 243 D CB 0.457 41.223 40.800 -0.058 0.000 0.925 243 D HN 0.457 nan 8.370 nan 0.000 0.510 244 Q N -0.571 119.257 119.800 0.048 0.000 2.353 244 Q HA 0.004 4.344 4.340 -0.000 0.000 0.226 244 Q C -0.067 176.066 176.000 0.222 0.000 0.741 244 Q CA 0.095 55.938 55.803 0.068 0.000 0.934 244 Q CB 1.075 29.791 28.738 -0.036 0.000 1.292 244 Q HN 0.117 nan 8.270 nan 0.000 0.481 245 F N 0.000 119.866 119.950 -0.140 0.000 2.286 245 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 245 F CA 0.000 57.950 58.000 -0.082 0.000 1.383 245 F CB 0.000 39.054 39.000 0.090 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574