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 1li1_1_C DATA FIRST_RESID 5 DATA SEQUENCE GYLLVKHSQT DQEPMcPVGM NKLWSGYSLL YFEGQEKAHN QDLGLAGScL DATA SEQUENCE ARFSTMPFLY cNPGDVcYYA SRNDKSYWLS TTAPLPXXMM PVAEDEIKPY DATA SEQUENCE ISRcSVcEAP AIAIAVHSQD VSIPHcPAGW RSLWIGYSFL MHTAAGDEGG DATA SEQUENCE GQSLVSPGSc LEDFRATPFI EcGGRGTcHY YANKYSFWLT TIPEQSFQGS DATA SEQUENCE PSADTLKAGL IRTHISRcQV cMKNL 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.938 174.900 0.064 0.000 0.946 5 G CA 0.000 45.134 45.100 0.057 0.000 0.502 6 Y N 1.560 121.863 120.300 0.004 0.000 2.597 6 Y HA 0.508 5.059 4.550 0.000 0.000 0.336 6 Y C 0.086 175.986 175.900 0.001 0.000 1.216 6 Y CA 0.046 58.150 58.100 0.007 0.000 1.463 6 Y CB 0.500 38.960 38.460 -0.000 0.000 1.303 6 Y HN 0.077 nan 8.280 nan 0.000 0.576 7 L N 8.034 128.646 121.223 -1.019 0.000 2.280 7 L HA 0.332 4.672 4.340 0.000 0.000 0.287 7 L C -1.025 175.273 176.870 -0.953 0.000 1.023 7 L CA -1.010 53.393 54.840 -0.729 0.000 0.819 7 L CB 1.235 43.025 42.059 -0.448 0.000 1.212 7 L HN 0.558 nan 8.230 nan 0.000 0.420 8 L N 5.227 126.210 121.223 -0.400 0.000 2.275 8 L HA 0.560 4.900 4.340 0.000 0.000 0.288 8 L C -0.541 176.276 176.870 -0.088 0.000 1.046 8 L CA -0.101 54.700 54.840 -0.066 0.000 0.805 8 L CB 1.633 43.794 42.059 0.170 0.000 1.193 8 L HN 0.261 nan 8.230 nan 0.000 0.426 9 V N 5.296 125.203 119.914 -0.011 0.000 2.459 9 V HA 0.537 4.657 4.120 0.000 0.000 0.295 9 V C -0.221 175.844 176.094 -0.048 0.000 1.029 9 V CA -0.774 61.463 62.300 -0.105 0.000 0.874 9 V CB 1.541 33.301 31.823 -0.105 0.000 0.985 9 V HN 0.710 nan 8.190 nan 0.000 0.438 10 K N 3.599 123.854 120.400 -0.241 0.000 2.324 10 K HA 0.599 4.919 4.320 0.000 0.000 0.253 10 K C -1.208 175.121 176.600 -0.452 0.000 0.932 10 K CA -0.827 55.280 56.287 -0.301 0.000 0.799 10 K CB 1.799 34.139 32.500 -0.266 0.000 1.154 10 K HN 0.692 nan 8.250 nan 0.000 0.425 11 H N 1.083 120.084 119.070 -0.115 0.000 2.511 11 H HA 0.071 4.627 4.556 0.000 0.000 0.328 11 H C 0.774 176.040 175.328 -0.103 0.000 1.044 11 H CA -0.290 55.729 56.048 -0.049 0.000 1.212 11 H CB 2.069 31.850 29.762 0.031 0.000 1.428 11 H HN 0.796 nan 8.280 nan 0.000 0.483 12 S N 2.176 117.885 115.700 0.015 0.000 2.414 12 S HA -0.125 4.345 4.470 0.000 0.000 0.227 12 S C 0.769 175.372 174.600 0.004 0.000 1.022 12 S CA 0.489 58.670 58.200 -0.032 0.000 0.958 12 S CB 0.118 63.294 63.200 -0.040 0.000 0.797 12 S HN 0.769 nan 8.310 nan 0.000 0.493 13 Q N 0.931 120.765 119.800 0.057 0.000 2.489 13 Q HA -0.154 4.186 4.340 0.000 0.000 0.259 13 Q C 0.019 176.039 176.000 0.033 0.000 0.934 13 Q CA 1.009 56.847 55.803 0.059 0.000 1.131 13 Q CB -2.507 26.256 28.738 0.043 0.000 1.472 13 Q HN 0.933 nan 8.270 nan 0.000 0.560 14 T N -4.230 110.335 114.554 0.018 0.000 2.812 14 T HA 0.424 4.775 4.350 0.000 0.000 0.294 14 T C 0.120 174.811 174.700 -0.015 0.000 1.159 14 T CA -0.296 61.799 62.100 -0.009 0.000 1.008 14 T CB 1.456 70.309 68.868 -0.025 0.000 1.289 14 T HN 0.072 nan 8.240 nan 0.000 0.514 15 D N -0.296 120.079 120.400 -0.040 0.000 2.325 15 D HA 0.103 4.743 4.640 0.000 0.000 0.234 15 D C -0.063 176.204 176.300 -0.056 0.000 1.122 15 D CA -0.106 53.865 54.000 -0.048 0.000 0.850 15 D CB 0.014 40.771 40.800 -0.071 0.000 0.921 15 D HN 0.348 nan 8.370 nan 0.000 0.513 16 Q N 1.147 120.916 119.800 -0.052 0.000 2.316 16 Q HA 0.226 4.566 4.340 0.000 0.000 0.264 16 Q C -0.032 175.928 176.000 -0.066 0.000 0.987 16 Q CA -0.432 55.337 55.803 -0.057 0.000 0.852 16 Q CB 1.964 30.674 28.738 -0.047 0.000 1.287 16 Q HN 0.479 nan 8.270 nan 0.000 0.448 17 E N 3.283 123.435 120.200 -0.079 0.000 2.384 17 E HA 0.255 4.605 4.350 0.000 0.000 0.266 17 E C -2.069 174.486 176.600 -0.075 0.000 1.012 17 E CA -1.604 54.744 56.400 -0.087 0.000 0.901 17 E CB -0.034 29.612 29.700 -0.091 0.000 0.967 17 E HN 0.203 nan 8.360 nan 0.000 0.435 18 P HA 0.029 nan 4.420 nan 0.000 0.274 18 P C -0.437 176.816 177.300 -0.077 0.000 1.237 18 P CA -0.154 62.892 63.100 -0.090 0.000 0.793 18 P CB 0.738 32.361 31.700 -0.128 0.000 0.977 19 M N 0.732 120.295 119.600 -0.060 0.000 2.277 19 M HA 0.219 4.699 4.480 0.000 0.000 0.350 19 M C 0.182 176.460 176.300 -0.037 0.000 1.180 19 M CA -0.311 54.965 55.300 -0.041 0.000 1.103 19 M CB 0.956 33.541 32.600 -0.025 0.000 1.577 19 M HN 0.307 nan 8.290 nan 0.000 0.459 20 c N 3.509 122.091 118.600 -0.029 0.000 2.605 20 c HA 0.353 4.923 4.570 0.000 0.000 0.404 20 c C -1.584 172.513 174.090 0.013 0.000 1.284 20 c CA -0.691 55.629 56.329 -0.015 0.000 2.199 20 c CB -0.155 42.342 42.510 -0.022 0.000 2.647 20 c HN 0.571 nan 8.230 nan 0.000 0.604 21 P HA 0.072 nan 4.420 nan 0.000 0.269 21 P C -0.273 177.049 177.300 0.036 0.000 1.217 21 P CA -0.115 63.018 63.100 0.055 0.000 0.783 21 P CB 0.321 32.076 31.700 0.091 0.000 0.898 22 V N 2.312 122.246 119.914 0.033 0.000 2.694 22 V HA 0.230 4.351 4.120 0.000 0.000 0.306 22 V C 1.419 177.526 176.094 0.022 0.000 1.054 22 V CA 1.948 64.262 62.300 0.023 0.000 1.161 22 V CB -0.402 31.433 31.823 0.021 0.000 0.916 22 V HN 0.972 nan 8.190 nan 0.000 0.490 23 G N 4.863 113.673 108.800 0.016 0.000 2.225 23 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 23 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 23 G C 0.166 175.076 174.900 0.016 0.000 0.988 23 G CA 0.421 45.530 45.100 0.014 0.000 0.625 23 G HN 0.820 nan 8.290 nan 0.000 0.527 24 M N 1.400 121.012 119.600 0.019 0.000 2.113 24 M HA 0.249 4.729 4.480 0.000 0.000 0.352 24 M C 0.289 176.591 176.300 0.004 0.000 1.170 24 M CA -0.352 54.959 55.300 0.017 0.000 1.053 24 M CB 1.233 33.849 32.600 0.027 0.000 1.601 24 M HN 0.311 nan 8.290 nan 0.000 0.459 25 N N 3.213 121.914 118.700 0.002 0.000 2.497 25 N HA 0.076 4.816 4.740 0.000 0.000 0.271 25 N C -0.687 174.813 175.510 -0.017 0.000 1.142 25 N CA -0.250 52.800 53.050 0.000 0.000 0.965 25 N CB 0.953 39.446 38.487 0.010 0.000 1.077 25 N HN 0.560 nan 8.380 nan 0.000 0.462 26 K N 4.552 124.942 120.400 -0.016 0.000 2.349 26 K HA 0.098 4.418 4.320 0.000 0.000 0.288 26 K C 1.026 177.623 176.600 -0.005 0.000 1.058 26 K CA -0.297 55.967 56.287 -0.039 0.000 0.953 26 K CB 0.674 33.158 32.500 -0.028 0.000 0.997 26 K HN 0.623 nan 8.250 nan 0.000 0.477 27 L N 3.695 124.891 121.223 -0.044 0.000 2.127 27 L HA 0.144 4.485 4.340 0.000 0.000 0.203 27 L C 0.267 177.326 176.870 0.315 0.000 1.080 27 L CA 0.384 55.286 54.840 0.103 0.000 0.768 27 L CB -0.233 41.863 42.059 0.062 0.000 0.924 27 L HN 0.806 nan 8.230 nan 0.000 0.444 28 W N -3.452 117.852 121.300 0.006 0.000 2.986 28 W HA 0.569 5.229 4.660 0.000 0.000 0.345 28 W C -1.416 175.102 176.519 -0.002 0.000 1.191 28 W CA -0.875 56.477 57.345 0.011 0.000 1.170 28 W CB 0.488 29.967 29.460 0.031 0.000 1.438 28 W HN -0.470 nan 8.180 nan 0.000 0.567 29 S N 0.195 116.064 115.700 0.283 0.000 2.599 29 S HA 0.944 5.414 4.470 0.000 0.000 0.294 29 S C -0.178 174.576 174.600 0.256 0.000 1.094 29 S CA -0.019 58.248 58.200 0.113 0.000 0.931 29 S CB 1.740 64.948 63.200 0.014 0.000 1.093 29 S HN 1.237 nan 8.310 nan 0.000 0.488 30 G N 0.400 109.264 108.800 0.106 0.000 2.588 30 G HA2 0.534 4.495 3.960 0.000 0.000 0.281 30 G HA3 0.534 4.495 3.960 0.000 0.000 0.281 30 G C -2.308 172.499 174.900 -0.155 0.000 1.223 30 G CA -0.461 44.708 45.100 0.114 0.000 0.871 30 G HN 0.508 nan 8.290 nan 0.000 0.492 31 Y N 0.579 121.100 120.300 0.369 0.000 2.393 31 Y HA 0.570 5.120 4.550 0.000 0.000 0.341 31 Y C 0.576 176.841 175.900 0.608 0.000 0.988 31 Y CA -0.688 57.657 58.100 0.409 0.000 1.078 31 Y CB 2.397 41.060 38.460 0.338 0.000 1.203 31 Y HN 0.263 nan 8.280 nan 0.000 0.453 32 S N 3.970 120.079 115.700 0.682 0.000 2.519 32 S HA 0.105 4.575 4.470 0.000 0.000 0.320 32 S C -0.416 174.532 174.600 0.580 0.000 1.179 32 S CA -0.307 58.243 58.200 0.584 0.000 1.173 32 S CB -0.561 62.876 63.200 0.396 0.000 1.224 32 S HN 0.427 nan 8.310 nan 0.000 0.542 33 L N 5.119 126.561 121.223 0.365 0.000 2.281 33 L HA 0.380 4.720 4.340 0.000 0.000 0.285 33 L C 0.498 177.265 176.870 -0.172 0.000 1.074 33 L CA 0.063 54.821 54.840 -0.137 0.000 0.817 33 L CB 0.783 42.673 42.059 -0.282 0.000 1.168 33 L HN 0.525 nan 8.230 nan 0.000 0.434 34 L N 6.074 127.165 121.223 -0.220 0.000 2.185 34 L HA 0.353 4.693 4.340 0.000 0.000 0.198 34 L C -0.525 176.312 176.870 -0.054 0.000 1.079 34 L CA 0.840 55.611 54.840 -0.115 0.000 0.780 34 L CB -0.069 41.937 42.059 -0.088 0.000 0.955 34 L HN 0.771 nan 8.230 nan 0.000 0.462 35 Y N -4.419 115.701 120.300 -0.300 0.000 2.677 35 Y HA 0.576 5.127 4.550 0.000 0.000 0.334 35 Y C -1.507 174.385 175.900 -0.012 0.000 1.196 35 Y CA -2.276 55.657 58.100 -0.279 0.000 1.059 35 Y CB 0.008 38.356 38.460 -0.187 0.000 1.315 35 Y HN -0.185 nan 8.280 nan 0.000 0.455 36 F N 1.325 121.325 119.950 0.083 0.000 2.470 36 F HA 0.618 5.146 4.527 0.000 0.000 0.329 36 F C -0.124 175.775 175.800 0.165 0.000 1.072 36 F CA -1.488 56.543 58.000 0.052 0.000 0.989 36 F CB 2.062 40.914 39.000 -0.246 0.000 1.193 36 F HN 0.684 nan 8.300 nan 0.000 0.481 37 E N 0.774 121.222 120.200 0.414 0.000 2.235 37 E HA 0.574 4.924 4.350 0.000 0.000 0.252 37 E C -0.818 175.931 176.600 0.249 0.000 0.886 37 E CA -0.400 56.203 56.400 0.337 0.000 0.767 37 E CB 1.154 31.113 29.700 0.431 0.000 1.205 37 E HN 0.801 nan 8.360 nan 0.000 0.421 38 G N 3.073 111.924 108.800 0.084 0.000 2.470 38 G HA2 0.252 4.212 3.960 0.000 0.000 0.320 38 G HA3 0.252 4.212 3.960 0.000 0.000 0.320 38 G C -0.286 174.605 174.900 -0.015 0.000 1.245 38 G CA -0.382 44.743 45.100 0.041 0.000 0.935 38 G HN 0.501 nan 8.290 nan 0.000 0.476 39 Q N 1.118 120.891 119.800 -0.046 0.000 2.475 39 Q HA -0.195 4.145 4.340 0.000 0.000 0.280 39 Q C 0.355 176.347 176.000 -0.013 0.000 1.234 39 Q CA 1.344 57.106 55.803 -0.069 0.000 0.873 39 Q CB -1.507 27.158 28.738 -0.122 0.000 1.256 39 Q HN 1.113 nan 8.270 nan 0.000 0.475 40 E N -1.925 118.295 120.200 0.034 0.000 2.586 40 E HA -0.261 4.089 4.350 0.000 0.000 0.259 40 E C -0.025 176.605 176.600 0.051 0.000 1.107 40 E CA 1.281 57.717 56.400 0.060 0.000 0.754 40 E CB -0.679 29.043 29.700 0.036 0.000 1.335 40 E HN 0.328 nan 8.360 nan 0.000 0.411 41 K N 0.628 121.059 120.400 0.052 0.000 2.463 41 K HA 0.583 4.904 4.320 0.000 0.000 0.255 41 K C -0.776 175.871 176.600 0.079 0.000 0.942 41 K CA -0.136 56.171 56.287 0.032 0.000 0.814 41 K CB 1.557 34.056 32.500 -0.002 0.000 1.122 41 K HN 0.156 nan 8.250 nan 0.000 0.425 42 A N 3.526 126.381 122.820 0.059 0.000 2.401 42 A HA 0.352 4.673 4.320 0.000 0.000 0.259 42 A C -1.046 176.580 177.584 0.070 0.000 1.103 42 A CA -0.102 51.994 52.037 0.098 0.000 0.789 42 A CB 0.000 18.883 19.000 -0.196 0.000 1.035 42 A HN 0.828 nan 8.150 nan 0.000 0.491 43 H N 2.709 121.804 119.070 0.042 0.000 2.800 43 H HA 0.355 4.911 4.556 0.000 0.000 0.322 43 H C -0.524 174.769 175.328 -0.058 0.000 0.979 43 H CA -0.632 55.391 56.048 -0.043 0.000 1.277 43 H CB 0.350 30.087 29.762 -0.043 0.000 1.484 43 H HN 0.728 nan 8.280 nan 0.000 0.512 44 N N 3.499 121.845 118.700 -0.591 0.000 2.495 44 N HA 0.164 4.904 4.740 0.000 0.000 0.280 44 N C -0.659 174.501 175.510 -0.583 0.000 1.168 44 N CA -0.609 52.159 53.050 -0.470 0.000 0.978 44 N CB 1.272 39.561 38.487 -0.329 0.000 1.191 44 N HN 0.572 nan 8.380 nan 0.000 0.497 45 Q N 0.987 120.573 119.800 -0.356 0.000 2.333 45 Q HA 0.167 4.507 4.340 0.000 0.000 0.267 45 Q C -0.914 175.016 176.000 -0.116 0.000 1.012 45 Q CA -0.532 55.128 55.803 -0.238 0.000 0.824 45 Q CB 1.712 30.327 28.738 -0.206 0.000 1.290 45 Q HN 0.507 nan 8.270 nan 0.000 0.449 46 D N 2.804 123.169 120.400 -0.059 0.000 2.401 46 D HA -0.005 4.635 4.640 0.000 0.000 0.254 46 D C 0.894 177.238 176.300 0.073 0.000 1.192 46 D CA 0.116 54.115 54.000 -0.002 0.000 0.885 46 D CB 0.888 41.699 40.800 0.018 0.000 1.147 46 D HN 0.543 nan 8.370 nan 0.000 0.478 47 L N 3.318 124.601 121.223 0.099 0.000 2.450 47 L HA -0.058 4.283 4.340 0.000 0.000 0.224 47 L C 2.215 179.293 176.870 0.347 0.000 1.149 47 L CA 1.022 55.985 54.840 0.205 0.000 0.816 47 L CB -0.057 42.080 42.059 0.130 0.000 0.932 47 L HN 0.509 nan 8.230 nan 0.000 0.449 48 G N -0.753 108.191 108.800 0.239 0.000 3.042 48 G HA2 0.237 4.197 3.960 0.000 0.000 0.212 48 G HA3 0.237 4.197 3.960 0.000 0.000 0.212 48 G C 0.579 175.572 174.900 0.155 0.000 1.166 48 G CA -0.236 45.005 45.100 0.235 0.000 0.767 48 G HN 0.094 nan 8.290 nan 0.000 0.546 49 L N -0.320 120.979 121.223 0.128 0.000 2.334 49 L HA 0.513 4.854 4.340 0.000 0.000 0.272 49 L C 1.683 178.595 176.870 0.069 0.000 1.020 49 L CA -0.941 53.941 54.840 0.070 0.000 0.812 49 L CB 1.904 44.005 42.059 0.069 0.000 1.264 49 L HN 0.025 nan 8.230 nan 0.000 0.439 50 A N 1.678 124.514 122.820 0.027 0.000 2.070 50 A HA -0.089 4.231 4.320 0.000 0.000 0.220 50 A C 1.962 179.690 177.584 0.240 0.000 1.159 50 A CA 1.701 53.770 52.037 0.054 0.000 0.656 50 A CB -0.851 18.159 19.000 0.016 0.000 0.800 50 A HN 1.007 nan 8.150 nan 0.000 0.453 51 G N -0.080 108.834 108.800 0.190 0.000 2.509 51 G HA2 -0.106 3.854 3.960 0.000 0.000 0.218 51 G HA3 -0.106 3.854 3.960 0.000 0.000 0.218 51 G C 1.638 176.631 174.900 0.156 0.000 1.124 51 G CA 1.312 46.521 45.100 0.181 0.000 0.776 51 G HN 0.872 nan 8.290 nan 0.000 0.547 52 S N -1.775 114.026 115.700 0.168 0.000 2.603 52 S HA 0.106 4.576 4.470 0.000 0.000 0.220 52 S C 0.743 175.553 174.600 0.350 0.000 0.967 52 S CA -0.074 58.240 58.200 0.190 0.000 0.920 52 S CB -0.338 62.994 63.200 0.221 0.000 0.773 52 S HN 0.177 nan 8.310 nan 0.000 0.529 53 c N 2.283 121.102 118.600 0.364 0.000 2.301 53 c HA 0.677 5.247 4.570 0.000 0.000 0.313 53 c C -0.441 174.012 174.090 0.604 0.000 1.121 53 c CA -1.132 55.461 56.329 0.439 0.000 1.507 53 c CB -0.915 41.729 42.510 0.223 0.000 1.975 53 c HN 0.633 nan 8.230 nan 0.000 0.425 54 L N 5.573 127.139 121.223 0.572 0.000 2.265 54 L HA 0.520 4.860 4.340 0.000 0.000 0.288 54 L C 1.323 178.522 176.870 0.548 0.000 1.058 54 L CA 0.481 55.637 54.840 0.526 0.000 0.809 54 L CB 1.323 43.729 42.059 0.578 0.000 1.179 54 L HN 0.782 nan 8.230 nan 0.000 0.429 55 A N 5.828 128.854 122.820 0.344 0.000 1.917 55 A HA -0.078 4.242 4.320 0.000 0.000 0.219 55 A C 1.010 178.839 177.584 0.408 0.000 1.182 55 A CA 1.309 53.523 52.037 0.295 0.000 0.633 55 A CB -0.246 18.768 19.000 0.024 0.000 0.819 55 A HN 0.694 nan 8.150 nan 0.000 0.448 56 R N -1.606 119.093 120.500 0.333 0.000 2.437 56 R HA 0.509 4.849 4.340 0.000 0.000 0.310 56 R C -1.125 175.288 176.300 0.190 0.000 0.955 56 R CA -0.582 55.675 56.100 0.261 0.000 0.851 56 R CB 1.404 31.787 30.300 0.139 0.000 1.161 56 R HN 0.360 nan 8.270 nan 0.000 0.446 57 F N 1.562 121.334 119.950 -0.296 0.000 2.380 57 F HA 0.438 4.965 4.527 0.000 0.000 0.325 57 F C 0.111 175.746 175.800 -0.275 0.000 1.136 57 F CA 0.456 58.120 58.000 -0.561 0.000 1.171 57 F CB 1.370 39.524 39.000 -1.409 0.000 1.230 57 F HN 0.446 nan 8.300 nan 0.000 0.554 58 S N 1.315 116.259 115.700 -1.260 0.000 2.580 58 S HA 0.181 4.651 4.470 0.000 0.000 0.281 58 S C 0.289 174.352 174.600 -0.895 0.000 1.129 58 S CA -0.134 57.636 58.200 -0.717 0.000 0.862 58 S CB 0.682 63.752 63.200 -0.215 0.000 1.090 58 S HN 0.957 nan 8.310 nan 0.000 0.451 59 T N 0.882 115.163 114.554 -0.455 0.000 2.962 59 T HA 0.079 4.429 4.350 0.000 0.000 0.270 59 T C 0.693 175.272 174.700 -0.202 0.000 1.088 59 T CA 1.048 63.014 62.100 -0.222 0.000 1.127 59 T CB -0.262 68.562 68.868 -0.073 0.000 0.883 59 T HN 0.448 nan 8.240 nan 0.000 0.493 60 M N 2.838 122.280 119.600 -0.263 0.000 1.960 60 M HA 0.405 4.885 4.480 0.000 0.000 0.271 60 M C -2.647 173.485 176.300 -0.281 0.000 0.862 60 M CA -3.168 51.876 55.300 -0.427 0.000 0.854 60 M CB 1.961 34.236 32.600 -0.543 0.000 1.575 60 M HN -0.216 nan 8.290 nan 0.000 0.375 61 P HA 0.164 nan 4.420 nan 0.000 0.257 61 P C -0.653 176.622 177.300 -0.043 0.000 1.281 61 P CA 0.367 63.427 63.100 -0.066 0.000 0.826 61 P CB -0.359 31.423 31.700 0.137 0.000 1.237 62 F N 0.144 119.998 119.950 -0.160 0.000 2.675 62 F HA 0.747 5.274 4.527 0.000 0.000 0.324 62 F C -1.057 174.824 175.800 0.134 0.000 1.106 62 F CA -1.925 56.021 58.000 -0.090 0.000 0.970 62 F CB 0.485 39.287 39.000 -0.330 0.000 1.385 62 F HN -0.274 nan 8.300 nan 0.000 0.489 63 L N 0.201 121.683 121.223 0.433 0.000 2.322 63 L HA 0.886 5.226 4.340 0.000 0.000 0.252 63 L C -1.438 175.702 176.870 0.450 0.000 1.055 63 L CA -1.451 53.627 54.840 0.397 0.000 0.849 63 L CB 1.644 43.884 42.059 0.301 0.000 1.446 63 L HN 0.939 nan 8.230 nan 0.000 0.416 64 Y N -1.835 118.602 120.300 0.229 0.000 2.588 64 Y HA 0.902 5.452 4.550 0.000 0.000 0.343 64 Y C -1.217 174.758 175.900 0.124 0.000 1.065 64 Y CA -1.403 56.800 58.100 0.172 0.000 1.038 64 Y CB 1.439 40.007 38.460 0.178 0.000 1.297 64 Y HN 0.921 nan 8.280 nan 0.000 0.467 65 c N 2.610 121.280 118.600 0.116 0.000 2.971 65 c HA 0.700 5.270 4.570 0.000 0.000 0.310 65 c C -0.774 173.395 174.090 0.133 0.000 1.285 65 c CA -0.789 55.527 56.329 -0.022 0.000 1.593 65 c CB 1.816 44.315 42.510 -0.018 0.000 2.076 65 c HN 1.028 nan 8.230 nan 0.000 0.472 66 N N -0.025 118.713 118.700 0.062 0.000 2.577 66 N HA 0.473 5.213 4.740 0.000 0.000 0.285 66 N C -2.695 172.838 175.510 0.037 0.000 1.309 66 N CA -1.378 51.730 53.050 0.096 0.000 0.798 66 N CB 0.467 39.038 38.487 0.140 0.000 1.463 66 N HN 0.220 nan 8.380 nan 0.000 0.518 67 P HA 0.100 nan 4.420 nan 0.000 0.228 67 P C 0.925 178.228 177.300 0.006 0.000 1.151 67 P CA 1.018 64.129 63.100 0.019 0.000 0.770 67 P CB -0.184 31.529 31.700 0.022 0.000 0.786 68 G N -0.830 107.972 108.800 0.003 0.000 3.026 68 G HA2 -0.051 3.909 3.960 0.000 0.000 0.208 68 G HA3 -0.051 3.909 3.960 0.000 0.000 0.208 68 G C -0.178 174.702 174.900 -0.034 0.000 1.169 68 G CA -0.149 44.946 45.100 -0.010 0.000 0.788 68 G HN 0.100 nan 8.290 nan 0.000 0.533 69 D N -0.911 119.465 120.400 -0.040 0.000 2.716 69 D HA -0.143 4.497 4.640 0.000 0.000 0.239 69 D C -0.260 175.977 176.300 -0.105 0.000 1.125 69 D CA 0.660 54.624 54.000 -0.060 0.000 0.681 69 D CB -1.458 39.314 40.800 -0.046 0.000 1.070 69 D HN 0.218 nan 8.370 nan 0.000 0.432 70 V N 0.520 120.345 119.914 -0.149 0.000 2.638 70 V HA 0.457 4.577 4.120 0.000 0.000 0.306 70 V C 0.319 176.197 176.094 -0.361 0.000 1.052 70 V CA -0.596 61.537 62.300 -0.277 0.000 0.885 70 V CB 2.551 34.183 31.823 -0.319 0.000 0.999 70 V HN 0.374 nan 8.190 nan 0.000 0.424 71 c N 4.364 122.713 118.600 -0.420 0.000 2.507 71 c HA 0.745 5.315 4.570 0.000 0.000 0.319 71 c C -1.008 172.784 174.090 -0.497 0.000 1.208 71 c CA -1.034 55.058 56.329 -0.394 0.000 1.619 71 c CB 1.289 43.686 42.510 -0.188 0.000 2.230 71 c HN 0.759 nan 8.230 nan 0.000 0.492 72 Y N 1.205 121.280 120.300 -0.375 0.000 2.350 72 Y HA 0.480 5.030 4.550 0.000 0.000 0.338 72 Y C -0.347 175.501 175.900 -0.086 0.000 0.961 72 Y CA -0.591 57.358 58.100 -0.251 0.000 1.100 72 Y CB 0.954 39.207 38.460 -0.345 0.000 1.179 72 Y HN 0.694 nan 8.280 nan 0.000 0.454 73 Y N 2.526 122.859 120.300 0.055 0.000 2.328 73 Y HA 0.565 5.116 4.550 0.000 0.000 0.337 73 Y C 0.511 176.403 175.900 -0.012 0.000 0.966 73 Y CA -1.054 57.046 58.100 -0.000 0.000 1.136 73 Y CB 1.232 39.674 38.460 -0.031 0.000 1.170 73 Y HN 0.806 nan 8.280 nan 0.000 0.470 74 A N 3.797 126.142 122.820 -0.792 0.000 2.748 74 A HA -0.235 4.086 4.320 0.000 0.000 0.297 74 A C 0.588 177.985 177.584 -0.310 0.000 1.508 74 A CA 1.471 53.102 52.037 -0.675 0.000 0.799 74 A CB -2.133 16.296 19.000 -0.952 0.000 1.011 74 A HN 0.687 nan 8.150 nan 0.000 0.500 75 S N -1.779 113.818 115.700 -0.173 0.000 2.651 75 S HA 0.413 4.883 4.470 0.000 0.000 0.246 75 S C 0.671 175.155 174.600 -0.192 0.000 1.039 75 S CA 0.343 58.451 58.200 -0.154 0.000 1.013 75 S CB 0.335 63.475 63.200 -0.100 0.000 0.861 75 S HN 0.778 nan 8.310 nan 0.000 0.485 76 R N 0.690 121.120 120.500 -0.117 0.000 2.867 76 R HA 0.403 4.743 4.340 0.000 0.000 0.094 76 R C -0.933 175.323 176.300 -0.073 0.000 0.651 76 R CA -0.303 55.747 56.100 -0.083 0.000 0.468 76 R CB 0.268 30.573 30.300 0.009 0.000 0.402 76 R HN 0.064 nan 8.270 nan 0.000 0.328 77 N N 0.754 119.427 118.700 -0.045 0.000 2.475 77 N HA 0.184 4.924 4.740 0.000 0.000 0.272 77 N C -1.734 173.766 175.510 -0.017 0.000 1.482 77 N CA -0.029 52.996 53.050 -0.042 0.000 0.863 77 N CB 0.560 39.027 38.487 -0.033 0.000 1.400 77 N HN 0.285 nan 8.380 nan 0.000 0.489 78 D N 0.482 120.875 120.400 -0.012 0.000 2.411 78 D HA 0.320 4.960 4.640 0.000 0.000 0.251 78 D C 0.232 176.544 176.300 0.020 0.000 1.201 78 D CA 0.408 54.446 54.000 0.064 0.000 0.996 78 D CB 1.394 42.308 40.800 0.189 0.000 1.101 78 D HN 0.052 nan 8.370 nan 0.000 0.504 79 K N -0.672 119.806 120.400 0.130 0.000 2.466 79 K HA 0.584 4.904 4.320 0.000 0.000 0.260 79 K C -1.012 175.662 176.600 0.123 0.000 1.011 79 K CA -0.875 55.430 56.287 0.031 0.000 0.871 79 K CB 2.054 34.535 32.500 -0.033 0.000 1.404 79 K HN 0.457 nan 8.250 nan 0.000 0.450 80 S N 0.068 115.743 115.700 -0.041 0.000 2.549 80 S HA 0.608 5.078 4.470 0.000 0.000 0.280 80 S C -1.499 172.932 174.600 -0.282 0.000 1.109 80 S CA -0.835 57.389 58.200 0.040 0.000 0.905 80 S CB 0.696 64.018 63.200 0.204 0.000 1.081 80 S HN 0.500 nan 8.310 nan 0.000 0.477 81 Y N 0.139 120.183 120.300 -0.427 0.000 2.425 81 Y HA 0.677 5.227 4.550 0.000 0.000 0.344 81 Y C -1.060 174.575 175.900 -0.442 0.000 0.969 81 Y CA -0.565 57.337 58.100 -0.329 0.000 1.052 81 Y CB 1.636 39.672 38.460 -0.706 0.000 1.215 81 Y HN 0.794 nan 8.280 nan 0.000 0.451 82 W N 3.299 124.754 121.300 0.258 0.000 2.950 82 W HA 0.581 5.241 4.660 0.000 0.000 0.340 82 W C -1.230 175.440 176.519 0.252 0.000 1.139 82 W CA -0.962 56.535 57.345 0.254 0.000 1.188 82 W CB 1.009 30.660 29.460 0.319 0.000 1.426 82 W HN 0.234 nan 8.180 nan 0.000 0.531 83 L N 2.342 123.807 121.223 0.403 0.000 2.453 83 L HA 0.307 4.647 4.340 0.000 0.000 0.272 83 L C 0.574 177.633 176.870 0.316 0.000 1.182 83 L CA 0.797 55.803 54.840 0.278 0.000 0.858 83 L CB 0.621 42.742 42.059 0.102 0.000 1.120 83 L HN 0.404 nan 8.230 nan 0.000 0.474 84 S N 1.964 117.833 115.700 0.282 0.000 2.646 84 S HA 0.613 5.083 4.470 0.000 0.000 0.276 84 S C 0.075 174.795 174.600 0.200 0.000 1.222 84 S CA -0.180 58.192 58.200 0.287 0.000 1.014 84 S CB 0.631 64.057 63.200 0.375 0.000 0.991 84 S HN 0.880 nan 8.310 nan 0.000 0.533 85 T N -0.122 114.546 114.554 0.191 0.000 2.824 85 T HA 0.312 4.662 4.350 0.000 0.000 0.277 85 T C 1.173 175.918 174.700 0.075 0.000 0.975 85 T CA 0.002 62.159 62.100 0.095 0.000 0.966 85 T CB 0.387 69.274 68.868 0.031 0.000 1.054 85 T HN 0.707 nan 8.240 nan 0.000 0.533 86 T N -1.962 112.605 114.554 0.022 0.000 3.272 86 T HA 0.462 4.812 4.350 0.000 0.000 0.250 86 T C 0.836 175.524 174.700 -0.020 0.000 1.082 86 T CA -0.283 61.815 62.100 -0.004 0.000 0.968 86 T CB -0.834 68.026 68.868 -0.012 0.000 1.015 86 T HN 0.942 nan 8.240 nan 0.000 0.563 87 A N 2.564 125.376 122.820 -0.012 0.000 2.483 87 A HA 0.504 4.824 4.320 0.000 0.000 0.238 87 A C -2.096 175.486 177.584 -0.004 0.000 1.070 87 A CA -1.272 50.744 52.037 -0.035 0.000 0.770 87 A CB -0.320 18.601 19.000 -0.131 0.000 1.008 87 A HN 0.293 nan 8.150 nan 0.000 0.497 88 P HA 0.149 nan 4.420 nan 0.000 0.266 88 P C -0.604 176.691 177.300 -0.008 0.000 1.195 88 P CA 0.104 63.188 63.100 -0.028 0.000 0.768 88 P CB 0.295 31.987 31.700 -0.014 0.000 0.838 89 L N 5.111 126.236 121.223 -0.163 0.000 2.455 89 L HA 0.185 4.525 4.340 0.000 0.000 0.272 89 L C -1.152 175.646 176.870 -0.119 0.000 1.174 89 L CA -1.535 53.114 54.840 -0.320 0.000 0.869 89 L CB -0.315 41.455 42.059 -0.483 0.000 1.130 89 L HN 0.344 nan 8.230 nan 0.000 0.474 94 M N 0.780 120.287 119.600 -0.155 0.000 2.631 94 M HA 0.578 5.058 4.480 0.000 0.000 0.288 94 M C -2.561 173.271 176.300 -0.780 0.000 1.260 94 M CA -1.730 53.306 55.300 -0.441 0.000 0.842 94 M CB 1.851 34.316 32.600 -0.226 0.000 1.743 94 M HN -0.233 nan 8.290 nan 0.000 0.461 95 P HA 0.079 nan 4.420 nan 0.000 0.267 95 P C -1.203 175.919 177.300 -0.297 0.000 1.200 95 P CA -0.377 62.346 63.100 -0.628 0.000 0.772 95 P CB 0.265 31.751 31.700 -0.356 0.000 0.855 96 V N -0.239 119.551 119.914 -0.207 0.000 2.630 96 V HA 0.888 5.008 4.120 0.000 0.000 0.305 96 V C -0.213 175.841 176.094 -0.066 0.000 1.046 96 V CA -1.158 61.075 62.300 -0.111 0.000 0.934 96 V CB 1.329 33.103 31.823 -0.081 0.000 1.003 96 V HN 0.600 nan 8.190 nan 0.000 0.451 97 A N 1.845 124.643 122.820 -0.037 0.000 2.374 97 A HA 0.781 5.101 4.320 0.000 0.000 0.317 97 A C 0.257 177.833 177.584 -0.013 0.000 1.094 97 A CA -0.153 51.870 52.037 -0.025 0.000 0.765 97 A CB 0.826 19.809 19.000 -0.028 0.000 1.268 97 A HN 1.165 nan 8.150 nan 0.000 0.438 98 E N 0.336 120.531 120.200 -0.008 0.000 3.484 98 E HA -0.357 3.993 4.350 0.000 0.000 0.416 98 E C 0.337 176.919 176.600 -0.030 0.000 1.593 98 E CA 1.939 58.334 56.400 -0.009 0.000 1.570 98 E CB -0.831 28.864 29.700 -0.008 0.000 1.551 98 E HN 0.804 nan 8.360 nan 0.000 0.437 99 D N 0.709 121.093 120.400 -0.028 0.000 2.228 99 D HA -0.123 4.517 4.640 0.000 0.000 0.203 99 D C 1.648 177.930 176.300 -0.029 0.000 0.988 99 D CA 1.528 55.506 54.000 -0.038 0.000 0.864 99 D CB -0.175 40.610 40.800 -0.025 0.000 0.928 99 D HN 0.208 nan 8.370 nan 0.000 0.469 100 E N -0.536 119.663 120.200 -0.002 0.000 2.478 100 E HA 0.006 4.356 4.350 0.000 0.000 0.198 100 E C 1.733 178.404 176.600 0.118 0.000 1.046 100 E CA 0.137 56.565 56.400 0.048 0.000 0.870 100 E CB -0.015 29.718 29.700 0.055 0.000 0.818 100 E HN 0.430 nan 8.360 nan 0.000 0.527 101 I N 0.156 120.744 120.570 0.029 0.000 2.333 101 I HA -0.221 3.949 4.170 0.000 0.000 0.246 101 I C 1.863 177.951 176.117 -0.048 0.000 1.106 101 I CA 0.613 61.927 61.300 0.023 0.000 1.411 101 I CB -0.150 37.759 38.000 -0.150 0.000 1.082 101 I HN 0.024 nan 8.210 nan 0.000 0.420 102 K N 1.182 121.483 120.400 -0.165 0.000 2.071 102 K HA -0.222 4.099 4.320 0.000 0.000 0.217 102 K C -0.611 175.899 176.600 -0.151 0.000 1.054 102 K CA 2.075 58.250 56.287 -0.187 0.000 0.937 102 K CB -1.705 30.720 32.500 -0.125 0.000 0.719 102 K HN 0.343 nan 8.250 nan 0.000 0.454 103 P HA -0.159 nan 4.420 nan 0.000 0.231 103 P C 0.499 177.534 177.300 -0.440 0.000 1.158 103 P CA 1.414 64.311 63.100 -0.339 0.000 0.763 103 P CB -0.013 31.423 31.700 -0.441 0.000 0.805 104 Y N -0.581 119.705 120.300 -0.022 0.000 2.478 104 Y HA 0.163 4.713 4.550 0.000 0.000 0.261 104 Y C 1.440 177.366 175.900 0.043 0.000 1.127 104 Y CA -0.307 57.821 58.100 0.047 0.000 1.288 104 Y CB 0.089 38.602 38.460 0.087 0.000 1.084 104 Y HN -0.176 nan 8.280 nan 0.000 0.530 105 I N 0.347 120.956 120.570 0.066 0.000 2.325 105 I HA 0.113 4.283 4.170 0.000 0.000 0.291 105 I C 0.722 176.925 176.117 0.143 0.000 1.019 105 I CA -0.660 60.692 61.300 0.087 0.000 1.302 105 I CB 0.809 38.728 38.000 -0.135 0.000 1.401 105 I HN -0.070 nan 8.210 nan 0.000 0.485 106 S N 7.250 123.075 115.700 0.209 0.000 2.568 106 S HA 0.230 4.700 4.470 0.000 0.000 0.282 106 S C 0.319 175.028 174.600 0.183 0.000 1.338 106 S CA -0.244 58.062 58.200 0.177 0.000 1.045 106 S CB 0.472 63.792 63.200 0.201 0.000 0.873 106 S HN 0.443 nan 8.310 nan 0.000 0.516 107 R N 1.315 121.865 120.500 0.083 0.000 2.782 107 R HA 0.706 5.046 4.340 0.000 0.000 0.258 107 R C -0.241 176.086 176.300 0.045 0.000 1.055 107 R CA -0.615 55.477 56.100 -0.013 0.000 1.065 107 R CB 0.476 30.703 30.300 -0.122 0.000 1.172 107 R HN 0.898 nan 8.270 nan 0.000 0.510 108 c N -2.286 116.303 118.600 -0.019 0.000 3.241 108 c HA 0.845 5.415 4.570 0.000 0.000 0.312 108 c C -0.509 173.489 174.090 -0.154 0.000 1.350 108 c CA -0.874 55.388 56.329 -0.111 0.000 1.415 108 c CB 1.858 44.289 42.510 -0.132 0.000 1.770 108 c HN 0.664 nan 8.230 nan 0.000 0.466 109 S N -0.019 115.537 115.700 -0.240 0.000 2.541 109 S HA 0.746 5.216 4.470 0.000 0.000 0.280 109 S C -1.060 173.323 174.600 -0.362 0.000 1.112 109 S CA -0.502 57.544 58.200 -0.255 0.000 0.925 109 S CB 1.806 64.901 63.200 -0.175 0.000 1.067 109 S HN 0.831 nan 8.310 nan 0.000 0.479 110 V N 2.149 121.742 119.914 -0.534 0.000 2.347 110 V HA 0.402 4.522 4.120 0.000 0.000 0.280 110 V C -0.504 175.340 176.094 -0.418 0.000 1.021 110 V CA -0.543 61.379 62.300 -0.630 0.000 0.847 110 V CB 0.679 31.721 31.823 -1.302 0.000 0.990 110 V HN 1.059 nan 8.190 nan 0.000 0.444 111 c N 3.887 122.326 118.600 -0.268 0.000 2.379 111 c HA 0.482 5.053 4.570 0.000 0.000 0.323 111 c C 0.420 174.435 174.090 -0.124 0.000 1.262 111 c CA -1.033 55.205 56.329 -0.151 0.000 1.581 111 c CB 0.787 43.255 42.510 -0.070 0.000 2.221 111 c HN 0.950 nan 8.230 nan 0.000 0.497 112 E N 2.014 122.167 120.200 -0.079 0.000 2.217 112 E HA 0.477 4.827 4.350 0.000 0.000 0.279 112 E C -0.035 176.572 176.600 0.012 0.000 1.068 112 E CA -0.009 56.365 56.400 -0.042 0.000 0.882 112 E CB 0.472 30.163 29.700 -0.014 0.000 1.039 112 E HN 0.850 nan 8.360 nan 0.000 0.418 113 A N 5.526 128.383 122.820 0.062 0.000 2.311 113 A HA 0.505 4.825 4.320 0.000 0.000 0.334 113 A C -1.872 175.785 177.584 0.122 0.000 1.139 113 A CA -1.353 50.764 52.037 0.135 0.000 0.830 113 A CB 0.988 20.168 19.000 0.300 0.000 1.234 113 A HN 0.730 nan 8.150 nan 0.000 0.483 114 P HA 0.193 nan 4.420 nan 0.000 0.230 114 P C 0.305 177.599 177.300 -0.010 0.000 1.168 114 P CA 1.350 64.463 63.100 0.022 0.000 0.793 114 P CB 0.448 32.143 31.700 -0.008 0.000 0.851 115 A N -0.680 122.117 122.820 -0.039 0.000 2.564 115 A HA 0.622 4.942 4.320 0.000 0.000 0.288 115 A C -0.585 176.783 177.584 -0.360 0.000 1.164 115 A CA -0.852 51.080 52.037 -0.175 0.000 0.712 115 A CB 0.499 19.332 19.000 -0.278 0.000 1.303 115 A HN -0.085 nan 8.150 nan 0.000 0.418 116 I N 0.834 121.073 120.570 -0.552 0.000 2.696 116 I HA 0.396 4.566 4.170 0.000 0.000 0.284 116 I C 0.782 176.462 176.117 -0.728 0.000 1.129 116 I CA 0.216 60.903 61.300 -1.022 0.000 1.410 116 I CB 1.350 39.071 38.000 -0.464 0.000 1.399 116 I HN 0.719 nan 8.210 nan 0.000 0.579 117 A N 7.347 129.648 122.820 -0.864 0.000 2.337 117 A HA 0.871 5.191 4.320 0.000 0.000 0.329 117 A C -0.533 177.041 177.584 -0.018 0.000 1.146 117 A CA -0.553 51.381 52.037 -0.171 0.000 0.800 117 A CB 1.067 20.077 19.000 0.017 0.000 1.220 117 A HN 0.708 nan 8.150 nan 0.000 0.472 118 I N -1.757 118.828 120.570 0.026 0.000 3.174 118 I HA 0.936 5.106 4.170 0.000 0.000 0.313 118 I C -0.249 175.785 176.117 -0.139 0.000 1.155 118 I CA -1.283 59.989 61.300 -0.047 0.000 0.977 118 I CB 2.253 40.170 38.000 -0.139 0.000 1.248 118 I HN 0.696 nan 8.210 nan 0.000 0.453 119 A N 2.509 125.254 122.820 -0.125 0.000 2.350 119 A HA 0.849 5.169 4.320 0.000 0.000 0.324 119 A C -0.572 176.875 177.584 -0.228 0.000 1.118 119 A CA -0.546 51.370 52.037 -0.201 0.000 0.783 119 A CB 1.599 20.547 19.000 -0.087 0.000 1.236 119 A HN 1.199 nan 8.150 nan 0.000 0.457 120 V N -0.105 119.596 119.914 -0.355 0.000 2.823 120 V HA 0.730 4.850 4.120 0.000 0.000 0.312 120 V C -0.796 175.037 176.094 -0.436 0.000 1.072 120 V CA -0.699 61.442 62.300 -0.265 0.000 0.937 120 V CB 1.730 33.431 31.823 -0.204 0.000 1.013 120 V HN 0.894 nan 8.190 nan 0.000 0.430 121 H N 2.570 121.624 119.070 -0.025 0.000 2.600 121 H HA 0.440 4.996 4.556 0.000 0.000 0.357 121 H C 0.547 175.877 175.328 0.004 0.000 1.106 121 H CA 0.124 56.177 56.048 0.009 0.000 1.193 121 H CB 2.492 32.275 29.762 0.036 0.000 1.594 121 H HN 0.895 nan 8.280 nan 0.000 0.526 122 S N 1.581 117.341 115.700 0.101 0.000 2.458 122 S HA -0.086 4.384 4.470 0.000 0.000 0.223 122 S C 0.671 175.314 174.600 0.072 0.000 1.019 122 S CA 0.105 58.341 58.200 0.060 0.000 0.937 122 S CB 0.161 63.373 63.200 0.021 0.000 0.788 122 S HN 0.741 nan 8.310 nan 0.000 0.511 123 Q N 0.582 120.444 119.800 0.103 0.000 2.475 123 Q HA -0.205 4.135 4.340 0.000 0.000 0.280 123 Q C -0.870 175.163 176.000 0.056 0.000 1.234 123 Q CA 1.090 56.944 55.803 0.084 0.000 0.873 123 Q CB -1.737 27.036 28.738 0.059 0.000 1.256 123 Q HN 0.817 nan 8.270 nan 0.000 0.475 124 D N -2.598 117.830 120.400 0.047 0.000 2.615 124 D HA 0.342 4.982 4.640 0.000 0.000 0.267 124 D C 0.746 177.047 176.300 0.002 0.000 1.236 124 D CA 0.033 54.045 54.000 0.019 0.000 0.839 124 D CB 1.440 42.248 40.800 0.013 0.000 1.380 124 D HN -0.079 nan 8.370 nan 0.000 0.433 125 V N -0.500 119.401 119.914 -0.023 0.000 2.809 125 V HA 0.110 4.230 4.120 0.000 0.000 0.256 125 V C 0.880 176.947 176.094 -0.045 0.000 1.080 125 V CA 1.153 63.428 62.300 -0.041 0.000 1.102 125 V CB -1.046 30.740 31.823 -0.062 0.000 0.705 125 V HN 0.469 nan 8.190 nan 0.000 0.475 126 S N 1.150 116.828 115.700 -0.037 0.000 2.585 126 S HA 0.489 4.959 4.470 0.000 0.000 0.273 126 S C -0.054 174.508 174.600 -0.064 0.000 1.339 126 S CA -0.662 57.509 58.200 -0.049 0.000 1.028 126 S CB 0.737 63.916 63.200 -0.035 0.000 0.906 126 S HN 0.246 nan 8.310 nan 0.000 0.528 127 I N 3.706 124.219 120.570 -0.095 0.000 2.471 127 I HA 0.278 4.448 4.170 0.000 0.000 0.286 127 I C -1.669 174.368 176.117 -0.133 0.000 1.079 127 I CA -2.352 58.877 61.300 -0.117 0.000 1.398 127 I CB -0.135 37.784 38.000 -0.134 0.000 1.403 127 I HN 0.578 nan 8.210 nan 0.000 0.530 128 P HA 0.168 nan 4.420 nan 0.000 0.275 128 P C -0.643 176.596 177.300 -0.101 0.000 1.228 128 P CA -0.209 62.849 63.100 -0.071 0.000 0.786 128 P CB 0.539 32.206 31.700 -0.054 0.000 0.927 129 H N -0.137 118.892 119.070 -0.068 0.000 2.707 129 H HA 0.133 4.689 4.556 0.000 0.000 0.359 129 H C 0.356 175.624 175.328 -0.101 0.000 1.113 129 H CA 0.375 56.382 56.048 -0.068 0.000 1.422 129 H CB 0.242 29.972 29.762 -0.055 0.000 1.443 129 H HN 0.419 nan 8.280 nan 0.000 0.591 130 c N 5.267 123.895 118.600 0.046 0.000 2.604 130 c HA 0.210 4.780 4.570 0.000 0.000 0.396 130 c C -1.561 172.495 174.090 -0.056 0.000 1.282 130 c CA -1.132 55.170 56.329 -0.046 0.000 2.292 130 c CB 0.083 42.605 42.510 0.019 0.000 2.633 130 c HN 0.694 nan 8.230 nan 0.000 0.620 131 P HA 0.188 nan 4.420 nan 0.000 0.270 131 P C -0.713 176.591 177.300 0.007 0.000 1.223 131 P CA 0.039 63.002 63.100 -0.228 0.000 0.785 131 P CB 0.392 31.762 31.700 -0.549 0.000 0.923 132 A N 1.150 123.995 122.820 0.042 0.000 2.566 132 A HA 0.367 4.687 4.320 0.000 0.000 0.245 132 A C 1.472 179.209 177.584 0.255 0.000 1.056 132 A CA 0.844 52.946 52.037 0.108 0.000 0.757 132 A CB -1.585 17.447 19.000 0.052 0.000 0.979 132 A HN 0.938 nan 8.150 nan 0.000 0.508 133 G N 0.742 109.667 108.800 0.208 0.000 2.175 133 G HA2 -0.219 3.741 3.960 0.000 0.000 0.244 133 G HA3 -0.219 3.741 3.960 0.000 0.000 0.244 133 G C -0.321 174.669 174.900 0.151 0.000 0.982 133 G CA 0.321 45.517 45.100 0.162 0.000 0.641 133 G HN 0.873 nan 8.290 nan 0.000 0.527 134 W N 1.016 122.297 121.300 -0.033 0.000 2.736 134 W HA 0.775 5.435 4.660 0.000 0.000 0.335 134 W C 0.581 177.077 176.519 -0.038 0.000 1.059 134 W CA -1.161 56.157 57.345 -0.046 0.000 1.226 134 W CB 0.927 30.350 29.460 -0.061 0.000 1.416 134 W HN 0.386 nan 8.180 nan 0.000 0.505 135 R N 0.618 121.219 120.500 0.168 0.000 2.668 135 R HA 0.788 5.128 4.340 0.000 0.000 0.279 135 R C -0.108 176.237 176.300 0.074 0.000 0.976 135 R CA -0.861 55.295 56.100 0.093 0.000 0.978 135 R CB 1.744 32.071 30.300 0.045 0.000 1.133 135 R HN 0.318 nan 8.270 nan 0.000 0.484 136 S N 1.593 117.318 115.700 0.041 0.000 2.523 136 S HA 0.199 4.669 4.470 0.000 0.000 0.275 136 S C 0.784 175.399 174.600 0.024 0.000 1.281 136 S CA -0.778 57.425 58.200 0.004 0.000 1.050 136 S CB 0.437 63.636 63.200 -0.001 0.000 0.937 136 S HN 0.681 nan 8.310 nan 0.000 0.492 137 L N 3.298 124.514 121.223 -0.012 0.000 2.425 137 L HA 0.399 4.739 4.340 0.000 0.000 0.215 137 L C 0.122 177.184 176.870 0.319 0.000 1.065 137 L CA -0.099 54.811 54.840 0.117 0.000 0.842 137 L CB 0.086 42.193 42.059 0.079 0.000 1.033 137 L HN 0.871 nan 8.230 nan 0.000 0.474 138 W N -1.379 119.941 121.300 0.033 0.000 2.982 138 W HA 0.609 5.269 4.660 0.000 0.000 0.344 138 W C -1.959 174.565 176.519 0.008 0.000 1.215 138 W CA -1.230 56.131 57.345 0.026 0.000 1.182 138 W CB 0.180 29.666 29.460 0.045 0.000 1.437 138 W HN -0.334 nan 8.180 nan 0.000 0.570 139 I N 2.102 122.879 120.570 0.344 0.000 2.603 139 I HA 0.914 5.084 4.170 0.000 0.000 0.300 139 I C 0.494 176.764 176.117 0.255 0.000 1.017 139 I CA -0.630 60.767 61.300 0.162 0.000 1.098 139 I CB 1.877 39.903 38.000 0.043 0.000 1.279 139 I HN 0.890 nan 8.210 nan 0.000 0.437 140 G N 3.218 112.093 108.800 0.125 0.000 2.664 140 G HA2 0.504 4.465 3.960 0.000 0.000 0.303 140 G HA3 0.504 4.465 3.960 0.000 0.000 0.303 140 G C -2.159 172.696 174.900 -0.074 0.000 1.243 140 G CA -0.382 44.805 45.100 0.145 0.000 0.826 140 G HN 0.335 nan 8.290 nan 0.000 0.498 141 Y N 0.323 120.844 120.300 0.369 0.000 2.409 141 Y HA 0.537 5.087 4.550 0.000 0.000 0.339 141 Y C 0.634 176.930 175.900 0.659 0.000 1.033 141 Y CA -0.591 57.775 58.100 0.443 0.000 1.094 141 Y CB 2.447 41.146 38.460 0.399 0.000 1.210 141 Y HN 0.280 nan 8.280 nan 0.000 0.456 142 S N 3.805 119.975 115.700 0.784 0.000 2.686 142 S HA 0.054 4.524 4.470 0.000 0.000 0.324 142 S C -0.698 174.339 174.600 0.729 0.000 1.172 142 S CA -0.230 58.407 58.200 0.729 0.000 1.127 142 S CB -0.931 62.612 63.200 0.572 0.000 1.338 142 S HN 0.400 nan 8.310 nan 0.000 0.547 143 F N 4.545 124.681 119.950 0.309 0.000 2.421 143 F HA 0.362 4.889 4.527 0.000 0.000 0.358 143 F C 0.432 176.128 175.800 -0.173 0.000 1.115 143 F CA -1.304 56.517 58.000 -0.299 0.000 1.160 143 F CB 0.524 39.338 39.000 -0.310 0.000 1.123 143 F HN 0.383 nan 8.300 nan 0.000 0.508 144 L N 6.968 127.942 121.223 -0.415 0.000 2.262 144 L HA 0.388 4.729 4.340 0.000 0.000 0.197 144 L C 0.107 176.621 176.870 -0.593 0.000 1.073 144 L CA 1.228 55.831 54.840 -0.395 0.000 0.800 144 L CB -0.162 41.792 42.059 -0.174 0.000 0.987 144 L HN 0.697 nan 8.230 nan 0.000 0.470 145 M N -2.265 116.977 119.600 -0.596 0.000 3.331 145 M HA 0.434 4.915 4.480 0.000 0.000 0.281 145 M C -1.646 174.498 176.300 -0.260 0.000 1.338 145 M CA -0.837 54.102 55.300 -0.602 0.000 0.827 145 M CB 2.258 34.477 32.600 -0.636 0.000 1.674 145 M HN 0.151 nan 8.290 nan 0.000 0.477 146 H N -1.198 117.715 119.070 -0.261 0.000 3.064 146 H HA 0.780 5.336 4.556 0.000 0.000 0.352 146 H C -2.008 173.310 175.328 -0.017 0.000 1.260 146 H CA -0.375 55.703 56.048 0.050 0.000 1.160 146 H CB 1.742 31.367 29.762 -0.228 0.000 1.879 146 H HN 0.986 nan 8.280 nan 0.000 0.544 147 T N -1.299 113.494 114.554 0.398 0.000 2.900 147 T HA 0.830 5.180 4.350 0.000 0.000 0.303 147 T C -0.216 174.742 174.700 0.429 0.000 1.142 147 T CA -0.039 62.215 62.100 0.257 0.000 1.007 147 T CB 2.332 71.374 68.868 0.291 0.000 1.156 147 T HN 1.036 nan 8.240 nan 0.000 0.490 148 A N 1.499 124.501 122.820 0.304 0.000 2.497 148 A HA 0.977 5.298 4.320 0.000 0.000 0.186 148 A C 0.620 178.339 177.584 0.225 0.000 1.242 148 A CA -0.146 52.103 52.037 0.353 0.000 1.625 148 A CB -0.316 18.997 19.000 0.521 0.000 2.054 148 A HN 1.745 nan 8.150 nan 0.000 0.753 149 A N -0.090 122.886 122.820 0.260 0.000 2.520 149 A HA 0.504 4.825 4.320 0.000 0.000 0.245 149 A C 1.512 179.168 177.584 0.121 0.000 1.072 149 A CA 1.120 53.260 52.037 0.172 0.000 0.761 149 A CB -1.268 17.862 19.000 0.217 0.000 1.004 149 A HN 2.682 nan 8.150 nan 0.000 0.499 150 G N 2.340 111.185 108.800 0.076 0.000 2.596 150 G HA2 -0.324 3.636 3.960 0.000 0.000 0.295 150 G HA3 -0.324 3.636 3.960 0.000 0.000 0.295 150 G C 0.330 175.265 174.900 0.059 0.000 1.240 150 G CA 0.842 45.976 45.100 0.057 0.000 0.985 150 G HN 1.582 nan 8.290 nan 0.000 0.555 151 D N 0.748 121.167 120.400 0.032 0.000 2.424 151 D HA 0.263 4.903 4.640 0.000 0.000 0.220 151 D C 0.386 176.663 176.300 -0.037 0.000 1.150 151 D CA 0.051 54.058 54.000 0.011 0.000 0.831 151 D CB 0.190 40.986 40.800 -0.006 0.000 0.981 151 D HN 0.391 nan 8.370 nan 0.000 0.500 152 E N 0.476 120.664 120.200 -0.019 0.000 2.374 152 E HA 0.604 4.955 4.350 0.000 0.000 0.260 152 E C 0.853 177.337 176.600 -0.194 0.000 1.101 152 E CA -0.056 56.293 56.400 -0.084 0.000 0.907 152 E CB 1.540 31.253 29.700 0.022 0.000 1.014 152 E HN 0.353 nan 8.360 nan 0.000 0.427 153 G N -0.868 107.635 108.800 -0.495 0.000 2.513 153 G HA2 0.464 4.424 3.960 0.000 0.000 0.182 153 G HA3 0.464 4.424 3.960 0.000 0.000 0.182 153 G C -0.325 173.899 174.900 -1.127 0.000 1.190 153 G CA 0.201 44.806 45.100 -0.825 0.000 0.987 153 G HN 0.814 nan 8.290 nan 0.000 0.479 154 G N -2.137 105.824 108.800 -1.397 0.000 2.325 154 G HA2 0.818 4.778 3.960 0.000 0.000 0.295 154 G HA3 0.818 4.778 3.960 0.000 0.000 0.295 154 G C -0.402 173.817 174.900 -1.134 0.000 1.274 154 G CA 0.862 45.316 45.100 -1.078 0.000 0.857 154 G HN 2.234 nan 8.290 nan 0.000 0.499 155 G N -1.448 106.964 108.800 -0.646 0.000 2.623 155 G HA2 0.591 4.551 3.960 0.000 0.000 0.290 155 G HA3 0.591 4.551 3.960 0.000 0.000 0.290 155 G C -1.712 172.980 174.900 -0.346 0.000 1.437 155 G CA -0.479 44.301 45.100 -0.532 0.000 0.798 155 G HN 0.510 nan 8.290 nan 0.000 0.488 156 Q N -0.090 119.499 119.800 -0.352 0.000 2.226 156 Q HA 0.601 4.942 4.340 0.000 0.000 0.256 156 Q C 0.079 175.990 176.000 -0.148 0.000 0.962 156 Q CA -0.731 54.950 55.803 -0.203 0.000 0.887 156 Q CB 1.755 30.389 28.738 -0.173 0.000 1.282 156 Q HN 0.559 nan 8.270 nan 0.000 0.449 157 S N 1.181 116.840 115.700 -0.068 0.000 2.499 157 S HA 0.207 4.677 4.470 0.000 0.000 0.275 157 S C 1.069 175.668 174.600 -0.001 0.000 1.257 157 S CA -0.442 57.733 58.200 -0.043 0.000 1.050 157 S CB 0.160 63.355 63.200 -0.007 0.000 0.937 157 S HN 0.590 nan 8.310 nan 0.000 0.490 158 L N 4.819 126.023 121.223 -0.032 0.000 2.456 158 L HA 0.043 4.384 4.340 0.000 0.000 0.224 158 L C 2.003 178.981 176.870 0.180 0.000 1.148 158 L CA 0.395 55.239 54.840 0.006 0.000 0.825 158 L CB -0.245 41.700 42.059 -0.190 0.000 0.937 158 L HN 0.639 nan 8.230 nan 0.000 0.450 159 V N -1.807 118.161 119.914 0.089 0.000 3.650 159 V HA 0.096 4.216 4.120 0.000 0.000 0.271 159 V C 1.132 177.269 176.094 0.071 0.000 1.281 159 V CA 0.068 62.408 62.300 0.066 0.000 1.120 159 V CB 0.635 32.471 31.823 0.021 0.000 0.856 159 V HN 0.332 nan 8.190 nan 0.000 0.443 160 S N 0.244 116.005 115.700 0.102 0.000 2.562 160 S HA 0.373 4.844 4.470 0.000 0.000 0.275 160 S C -1.402 173.291 174.600 0.155 0.000 1.281 160 S CA -0.999 57.276 58.200 0.125 0.000 1.045 160 S CB 1.497 64.769 63.200 0.120 0.000 0.962 160 S HN 0.226 nan 8.310 nan 0.000 0.503 161 P HA 0.027 nan 4.420 nan 0.000 0.223 161 P C 1.352 178.875 177.300 0.372 0.000 1.144 161 P CA 0.872 64.089 63.100 0.194 0.000 0.783 161 P CB -0.144 31.686 31.700 0.217 0.000 0.771 162 G N 0.005 108.995 108.800 0.317 0.000 2.470 162 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 162 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 162 G C 1.420 176.524 174.900 0.340 0.000 1.121 162 G CA 0.966 46.264 45.100 0.330 0.000 0.766 162 G HN 0.418 nan 8.290 nan 0.000 0.553 163 S N -1.939 113.946 115.700 0.307 0.000 2.593 163 S HA 0.161 4.631 4.470 0.000 0.000 0.217 163 S C 0.614 175.516 174.600 0.503 0.000 0.966 163 S CA -0.173 58.230 58.200 0.337 0.000 0.914 163 S CB -0.246 63.112 63.200 0.264 0.000 0.776 163 S HN 0.177 nan 8.310 nan 0.000 0.523 164 c N 2.550 121.440 118.600 0.483 0.000 2.362 164 c HA 0.600 5.170 4.570 0.000 0.000 0.309 164 c C -0.383 174.087 174.090 0.633 0.000 1.110 164 c CA -1.094 55.540 56.329 0.508 0.000 1.485 164 c CB -1.161 41.530 42.510 0.301 0.000 1.949 164 c HN 0.619 nan 8.230 nan 0.000 0.419 165 L N 5.487 127.055 121.223 0.577 0.000 2.292 165 L HA 0.374 4.714 4.340 0.000 0.000 0.284 165 L C 1.356 178.492 176.870 0.444 0.000 1.065 165 L CA -0.061 55.048 54.840 0.448 0.000 0.806 165 L CB 1.349 43.625 42.059 0.362 0.000 1.175 165 L HN 0.672 nan 8.230 nan 0.000 0.431 166 E N 0.900 121.249 120.200 0.247 0.000 2.106 166 E HA -0.094 4.257 4.350 0.000 0.000 0.192 166 E C -0.312 176.477 176.600 0.314 0.000 0.984 166 E CA 0.878 57.409 56.400 0.218 0.000 0.806 166 E CB 0.257 29.957 29.700 0.001 0.000 0.750 166 E HN 0.579 nan 8.360 nan 0.000 0.458 167 D N 0.029 120.575 120.400 0.242 0.000 2.344 167 D HA 0.126 4.766 4.640 0.000 0.000 0.239 167 D C -0.995 175.376 176.300 0.117 0.000 1.064 167 D CA -0.413 53.697 54.000 0.183 0.000 0.829 167 D CB 1.112 41.957 40.800 0.075 0.000 1.129 167 D HN -0.082 nan 8.370 nan 0.000 0.506 168 F N 2.979 122.776 119.950 -0.255 0.000 2.443 168 F HA 0.349 4.876 4.527 0.000 0.000 0.353 168 F C 0.007 175.614 175.800 -0.323 0.000 1.101 168 F CA -0.226 57.415 58.000 -0.599 0.000 1.226 168 F CB 0.672 38.903 39.000 -1.282 0.000 1.140 168 F HN 0.197 nan 8.300 nan 0.000 0.557 169 R N 4.539 124.309 120.500 -1.217 0.000 2.522 169 R HA 0.566 4.906 4.340 0.000 0.000 0.283 169 R C -0.060 175.720 176.300 -0.866 0.000 1.074 169 R CA 0.087 55.733 56.100 -0.757 0.000 0.925 169 R CB 1.450 31.592 30.300 -0.263 0.000 1.205 169 R HN 0.752 nan 8.270 nan 0.000 0.436 170 A N 2.186 124.638 122.820 -0.614 0.000 1.972 170 A HA 0.008 4.328 4.320 0.000 0.000 0.219 170 A C 0.323 177.916 177.584 0.016 0.000 1.169 170 A CA 1.547 53.461 52.037 -0.204 0.000 0.635 170 A CB 0.032 19.029 19.000 -0.005 0.000 0.810 170 A HN 0.600 nan 8.150 nan 0.000 0.446 171 T N 0.777 115.304 114.554 -0.045 0.000 3.327 171 T HA 0.353 4.703 4.350 0.000 0.000 0.373 171 T C -2.367 172.352 174.700 0.032 0.000 1.589 171 T CA -0.805 61.292 62.100 -0.005 0.000 1.497 171 T CB 1.550 70.377 68.868 -0.068 0.000 1.032 171 T HN 0.253 nan 8.240 nan 0.000 0.640 172 P HA 0.112 nan 4.420 nan 0.000 0.245 172 P C -0.191 177.299 177.300 0.317 0.000 1.212 172 P CA 0.144 63.329 63.100 0.143 0.000 0.774 172 P CB -0.286 31.392 31.700 -0.036 0.000 0.999 173 F N -1.673 118.393 119.950 0.193 0.000 2.662 173 F HA 0.690 5.217 4.527 0.000 0.000 0.312 173 F C -1.365 174.518 175.800 0.139 0.000 1.113 173 F CA -2.250 55.863 58.000 0.188 0.000 0.951 173 F CB 0.793 39.883 39.000 0.149 0.000 1.344 173 F HN -0.306 nan 8.300 nan 0.000 0.462 174 I N 0.971 121.586 120.570 0.075 0.000 2.785 174 I HA 0.444 4.614 4.170 0.000 0.000 0.302 174 I C -1.307 174.803 176.117 -0.012 0.000 1.069 174 I CA -0.707 60.370 61.300 -0.371 0.000 1.045 174 I CB 2.154 39.806 38.000 -0.579 0.000 1.236 174 I HN 0.930 nan 8.210 nan 0.000 0.429 175 E N 5.666 125.756 120.200 -0.184 0.000 2.151 175 E HA 0.391 4.741 4.350 0.000 0.000 0.275 175 E C -1.217 175.277 176.600 -0.177 0.000 0.936 175 E CA -0.635 55.586 56.400 -0.300 0.000 0.777 175 E CB 1.329 30.974 29.700 -0.092 0.000 1.108 175 E HN 0.708 nan 8.360 nan 0.000 0.401 176 c N 2.197 120.688 118.600 -0.182 0.000 3.002 176 c HA 0.680 5.250 4.570 0.000 0.000 0.298 176 c C 1.419 175.465 174.090 -0.074 0.000 3.043 176 c CA 0.154 56.470 56.329 -0.022 0.000 1.888 176 c CB 0.683 43.286 42.510 0.155 0.000 3.007 176 c HN 0.965 nan 8.230 nan 0.000 0.425 177 G N -0.460 108.270 108.800 -0.117 0.000 2.868 177 G HA2 0.323 4.283 3.960 0.000 0.000 0.201 177 G HA3 0.323 4.283 3.960 0.000 0.000 0.201 177 G C 1.460 176.244 174.900 -0.194 0.000 1.130 177 G CA 1.001 45.984 45.100 -0.194 0.000 0.777 177 G HN 0.847 nan 8.290 nan 0.000 0.680 178 G N 0.398 109.098 108.800 -0.167 0.000 2.421 178 G HA2 -0.052 3.908 3.960 0.000 0.000 0.217 178 G HA3 -0.052 3.908 3.960 0.000 0.000 0.217 178 G C 1.766 176.605 174.900 -0.101 0.000 1.143 178 G CA 0.386 45.395 45.100 -0.152 0.000 0.784 178 G HN 0.345 nan 8.290 nan 0.000 0.541 179 R N -0.217 120.239 120.500 -0.073 0.000 2.236 179 R HA 0.149 4.489 4.340 0.000 0.000 0.208 179 R C 1.765 178.041 176.300 -0.041 0.000 1.036 179 R CA 0.497 56.568 56.100 -0.049 0.000 1.001 179 R CB -0.001 30.280 30.300 -0.031 0.000 0.896 179 R HN 0.367 nan 8.270 nan 0.000 0.464 180 G N 1.724 110.497 108.800 -0.046 0.000 2.221 180 G HA2 -0.290 3.670 3.960 0.000 0.000 0.265 180 G HA3 -0.290 3.670 3.960 0.000 0.000 0.265 180 G C 0.095 174.994 174.900 -0.002 0.000 1.041 180 G CA 0.745 45.831 45.100 -0.023 0.000 0.807 180 G HN 0.450 nan 8.290 nan 0.000 0.502 181 T N -3.101 111.448 114.554 -0.007 0.000 2.924 181 T HA 0.752 5.102 4.350 0.000 0.000 0.291 181 T C -0.055 174.645 174.700 0.000 0.000 1.045 181 T CA -0.338 61.755 62.100 -0.011 0.000 1.015 181 T CB 2.901 71.754 68.868 -0.025 0.000 1.103 181 T HN 0.765 nan 8.240 nan 0.000 0.496 182 c N 1.122 119.706 118.600 -0.028 0.000 2.994 182 c HA 0.979 5.549 4.570 0.000 0.000 0.304 182 c C -0.712 173.321 174.090 -0.094 0.000 1.273 182 c CA -0.503 55.798 56.329 -0.048 0.000 1.537 182 c CB 1.304 43.784 42.510 -0.049 0.000 2.001 182 c HN 1.218 nan 8.230 nan 0.000 0.471 183 H N -0.867 117.993 119.070 -0.350 0.000 2.950 183 H HA 0.492 5.048 4.556 0.000 0.000 0.307 183 H C -2.123 172.814 175.328 -0.651 0.000 1.403 183 H CA -0.711 55.033 56.048 -0.507 0.000 1.145 183 H CB 0.704 30.101 29.762 -0.608 0.000 1.844 183 H HN 0.596 nan 8.280 nan 0.000 0.515 184 Y N 1.833 121.539 120.300 -0.992 0.000 2.334 184 Y HA 0.400 4.950 4.550 0.000 0.000 0.336 184 Y C -0.681 174.636 175.900 -0.971 0.000 0.960 184 Y CA -0.491 57.172 58.100 -0.728 0.000 1.164 184 Y CB 0.658 38.830 38.460 -0.480 0.000 1.155 184 Y HN 0.359 nan 8.280 nan 0.000 0.478 185 Y N 0.146 120.305 120.300 -0.236 0.000 2.419 185 Y HA 0.492 5.042 4.550 0.000 0.000 0.328 185 Y C 1.238 177.062 175.900 -0.127 0.000 1.162 185 Y CA -0.760 57.234 58.100 -0.176 0.000 1.174 185 Y CB 1.540 39.954 38.460 -0.077 0.000 1.228 185 Y HN 0.721 nan 8.280 nan 0.000 0.473 186 A N 1.316 124.176 122.820 0.067 0.000 2.076 186 A HA -0.225 4.095 4.320 0.000 0.000 0.220 186 A C 1.609 179.133 177.584 -0.101 0.000 1.160 186 A CA 1.834 53.861 52.037 -0.015 0.000 0.653 186 A CB -0.801 18.204 19.000 0.009 0.000 0.801 186 A HN 0.837 nan 8.150 nan 0.000 0.455 187 N N -0.037 118.619 118.700 -0.073 0.000 2.461 187 N HA -0.013 4.727 4.740 0.000 0.000 0.188 187 N C -0.048 175.285 175.510 -0.295 0.000 1.134 187 N CA 0.205 53.125 53.050 -0.216 0.000 0.878 187 N CB -0.309 38.133 38.487 -0.076 0.000 0.972 187 N HN 0.365 nan 8.380 nan 0.000 0.456 188 K N 0.516 120.833 120.400 -0.138 0.000 2.368 188 K HA 0.101 4.422 4.320 0.000 0.000 0.282 188 K C -1.042 175.545 176.600 -0.021 0.000 1.035 188 K CA 0.102 56.395 56.287 0.008 0.000 0.973 188 K CB 0.396 32.829 32.500 -0.112 0.000 0.957 188 K HN 0.045 nan 8.250 nan 0.000 0.474 189 Y N -0.080 120.446 120.300 0.376 0.000 2.477 189 Y HA 0.210 4.760 4.550 0.000 0.000 0.347 189 Y C 0.118 176.283 175.900 0.442 0.000 0.981 189 Y CA -1.238 57.016 58.100 0.257 0.000 1.033 189 Y CB 2.161 40.686 38.460 0.109 0.000 1.245 189 Y HN 0.596 nan 8.280 nan 0.000 0.455 190 S N 1.924 117.920 115.700 0.493 0.000 2.503 190 S HA 0.862 5.332 4.470 0.000 0.000 0.301 190 S C -1.370 173.376 174.600 0.244 0.000 1.087 190 S CA -0.628 57.911 58.200 0.564 0.000 1.042 190 S CB 1.167 64.773 63.200 0.675 0.000 1.043 190 S HN 0.290 nan 8.310 nan 0.000 0.489 191 F N 1.041 121.029 119.950 0.063 0.000 2.520 191 F HA 0.719 5.246 4.527 0.000 0.000 0.322 191 F C -0.881 174.807 175.800 -0.187 0.000 1.103 191 F CA -0.700 57.325 58.000 0.041 0.000 0.926 191 F CB 1.555 40.527 39.000 -0.046 0.000 1.154 191 F HN 0.659 nan 8.300 nan 0.000 0.453 192 W N 3.225 124.743 121.300 0.362 0.000 2.936 192 W HA 0.675 5.335 4.660 0.000 0.000 0.338 192 W C -1.138 175.513 176.519 0.220 0.000 1.121 192 W CA -0.936 56.611 57.345 0.336 0.000 1.209 192 W CB 0.955 30.654 29.460 0.398 0.000 1.420 192 W HN 0.205 nan 8.180 nan 0.000 0.516 193 L N 2.554 124.007 121.223 0.384 0.000 2.456 193 L HA 0.244 4.584 4.340 0.000 0.000 0.272 193 L C 1.124 178.151 176.870 0.261 0.000 1.189 193 L CA 0.197 55.175 54.840 0.230 0.000 0.846 193 L CB 0.280 42.426 42.059 0.145 0.000 1.111 193 L HN 0.571 nan 8.230 nan 0.000 0.475 194 T N -1.606 113.054 114.554 0.177 0.000 2.902 194 T HA 0.403 4.753 4.350 0.000 0.000 0.280 194 T C 0.127 174.899 174.700 0.120 0.000 0.992 194 T CA -0.838 61.355 62.100 0.156 0.000 1.015 194 T CB 1.423 70.362 68.868 0.119 0.000 1.044 194 T HN 0.658 nan 8.240 nan 0.000 0.520 195 T N -0.336 114.279 114.554 0.103 0.000 2.856 195 T HA 0.617 4.967 4.350 0.000 0.000 0.292 195 T C -0.178 174.554 174.700 0.052 0.000 0.980 195 T CA -0.870 61.266 62.100 0.060 0.000 1.091 195 T CB -0.015 68.859 68.868 0.011 0.000 0.936 195 T HN 0.607 nan 8.240 nan 0.000 0.503 196 I N 5.194 125.786 120.570 0.036 0.000 2.410 196 I HA 0.277 4.447 4.170 0.000 0.000 0.286 196 I C -1.297 174.833 176.117 0.022 0.000 1.009 196 I CA -2.747 58.570 61.300 0.028 0.000 1.111 196 I CB 2.627 40.636 38.000 0.015 0.000 1.262 196 I HN 0.510 nan 8.210 nan 0.000 0.443 197 P HA -0.126 nan 4.420 nan 0.000 0.216 197 P C 0.231 177.545 177.300 0.023 0.000 1.150 197 P CA 1.173 64.283 63.100 0.017 0.000 0.837 197 P CB 0.229 31.941 31.700 0.019 0.000 0.786 198 E N -0.247 119.971 120.200 0.031 0.000 2.438 198 E HA -0.043 4.307 4.350 0.000 0.000 0.261 198 E C 1.579 178.205 176.600 0.043 0.000 1.103 198 E CA 0.148 56.573 56.400 0.042 0.000 0.959 198 E CB 0.059 29.795 29.700 0.059 0.000 0.958 198 E HN 0.169 nan 8.360 nan 0.000 0.447 199 Q N 0.916 120.745 119.800 0.049 0.000 2.084 199 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 199 Q C 0.861 176.894 176.000 0.056 0.000 0.978 199 Q CA 2.056 57.886 55.803 0.046 0.000 0.844 199 Q CB 0.152 28.915 28.738 0.043 0.000 0.898 199 Q HN 0.612 nan 8.270 nan 0.000 0.426 200 S N -2.867 112.884 115.700 0.085 0.000 2.391 200 S HA 0.163 4.633 4.470 0.000 0.000 0.275 200 S C -0.369 174.323 174.600 0.152 0.000 1.032 200 S CA -0.748 57.511 58.200 0.099 0.000 1.421 200 S CB 0.144 63.405 63.200 0.103 0.000 1.176 200 S HN 0.210 nan 8.310 nan 0.000 0.615 201 F N 2.940 122.895 119.950 0.008 0.000 2.553 201 F HA 0.596 5.123 4.527 0.000 0.000 0.335 201 F C -0.405 175.401 175.800 0.010 0.000 1.148 201 F CA -0.427 57.577 58.000 0.007 0.000 0.963 201 F CB 1.949 40.952 39.000 0.004 0.000 1.217 201 F HN 0.237 nan 8.300 nan 0.000 0.441 202 Q N 3.896 123.596 119.800 -0.166 0.000 2.259 202 Q HA 0.582 4.922 4.340 0.000 0.000 0.249 202 Q C 0.317 176.294 176.000 -0.038 0.000 0.914 202 Q CA -0.442 55.323 55.803 -0.063 0.000 0.904 202 Q CB 1.532 30.218 28.738 -0.086 0.000 1.213 202 Q HN 0.869 nan 8.270 nan 0.000 0.428 203 G N 1.387 110.216 108.800 0.048 0.000 2.535 203 G HA2 0.131 4.091 3.960 0.000 0.000 0.282 203 G HA3 0.131 4.091 3.960 0.000 0.000 0.282 203 G C -0.681 174.232 174.900 0.023 0.000 1.350 203 G CA -0.685 44.456 45.100 0.069 0.000 1.039 203 G HN 0.673 nan 8.290 nan 0.000 0.509 204 S N 2.122 117.840 115.700 0.031 0.000 2.737 204 S HA 0.134 4.604 4.470 0.000 0.000 0.315 204 S C -1.648 172.956 174.600 0.008 0.000 1.236 204 S CA -0.436 57.773 58.200 0.015 0.000 1.093 204 S CB 0.284 63.496 63.200 0.020 0.000 0.832 204 S HN 0.481 nan 8.310 nan 0.000 0.507 205 P HA 0.072 nan 4.420 nan 0.000 0.268 205 P C -0.579 176.724 177.300 0.004 0.000 1.205 205 P CA -0.224 62.876 63.100 0.000 0.000 0.771 205 P CB 0.635 32.331 31.700 -0.006 0.000 0.858 206 S N 1.840 117.544 115.700 0.007 0.000 2.411 206 S HA 0.485 4.955 4.470 0.000 0.000 0.294 206 S C 0.330 174.927 174.600 -0.005 0.000 1.115 206 S CA -0.654 57.549 58.200 0.004 0.000 1.071 206 S CB -0.449 62.756 63.200 0.009 0.000 0.967 206 S HN 0.630 nan 8.310 nan 0.000 0.488 207 A N 4.250 127.065 122.820 -0.009 0.000 2.555 207 A HA 0.405 4.726 4.320 0.000 0.000 0.233 207 A C 0.262 177.828 177.584 -0.031 0.000 1.060 207 A CA 0.192 52.219 52.037 -0.018 0.000 0.759 207 A CB 0.097 19.089 19.000 -0.014 0.000 0.995 207 A HN 0.863 nan 8.150 nan 0.000 0.506 208 D N -0.991 119.380 120.400 -0.048 0.000 2.623 208 D HA 0.557 5.197 4.640 0.000 0.000 0.241 208 D C -1.324 174.926 176.300 -0.083 0.000 1.241 208 D CA -0.071 53.885 54.000 -0.073 0.000 0.788 208 D CB 1.761 42.492 40.800 -0.115 0.000 1.413 208 D HN 0.371 nan 8.370 nan 0.000 0.429 209 T N 1.746 116.249 114.554 -0.084 0.000 2.809 209 T HA 0.572 4.922 4.350 0.000 0.000 0.284 209 T C -0.458 174.183 174.700 -0.099 0.000 0.992 209 T CA -0.493 61.563 62.100 -0.074 0.000 0.957 209 T CB 0.524 69.366 68.868 -0.043 0.000 0.942 209 T HN 0.151 nan 8.240 nan 0.000 0.439 210 L N 3.688 124.845 121.223 -0.111 0.000 2.322 210 L HA 0.599 4.940 4.340 0.000 0.000 0.281 210 L C 0.267 177.096 176.870 -0.067 0.000 1.014 210 L CA -0.934 53.831 54.840 -0.126 0.000 0.815 210 L CB 1.425 43.369 42.059 -0.192 0.000 1.247 210 L HN 0.355 nan 8.230 nan 0.000 0.421 211 K N 1.689 122.058 120.400 -0.051 0.000 2.238 211 K HA 0.687 5.007 4.320 0.000 0.000 0.239 211 K C -0.257 176.327 176.600 -0.027 0.000 0.987 211 K CA -0.981 55.290 56.287 -0.028 0.000 0.857 211 K CB 1.950 34.438 32.500 -0.019 0.000 1.154 211 K HN 0.657 nan 8.250 nan 0.000 0.439 212 A N 0.615 123.426 122.820 -0.015 0.000 2.608 212 A HA 0.184 4.504 4.320 0.000 0.000 0.246 212 A C 1.246 178.816 177.584 -0.024 0.000 0.998 212 A CA 1.562 53.590 52.037 -0.015 0.000 0.796 212 A CB -1.217 17.779 19.000 -0.007 0.000 0.895 212 A HN 0.990 nan 8.150 nan 0.000 0.508 213 G N 1.015 109.793 108.800 -0.036 0.000 2.268 213 G HA2 -0.241 3.719 3.960 0.000 0.000 0.240 213 G HA3 -0.241 3.719 3.960 0.000 0.000 0.240 213 G C 0.497 175.380 174.900 -0.029 0.000 1.010 213 G CA 0.472 45.553 45.100 -0.032 0.000 0.618 213 G HN 1.165 nan 8.290 nan 0.000 0.516 214 L N 0.455 121.663 121.223 -0.025 0.000 3.014 214 L HA 0.509 4.849 4.340 0.000 0.000 0.263 214 L C 2.021 178.916 176.870 0.041 0.000 1.207 214 L CA -0.258 54.593 54.840 0.018 0.000 1.017 214 L CB 0.138 42.206 42.059 0.015 0.000 1.360 214 L HN 0.259 nan 8.230 nan 0.000 0.560 215 I N -0.388 120.140 120.570 -0.069 0.000 2.522 215 I HA -0.057 4.113 4.170 0.000 0.000 0.240 215 I C 2.393 178.357 176.117 -0.255 0.000 1.078 215 I CA 0.457 61.653 61.300 -0.174 0.000 1.422 215 I CB -0.061 37.737 38.000 -0.337 0.000 1.188 215 I HN 0.159 nan 8.210 nan 0.000 0.442 216 R N 0.199 120.449 120.500 -0.417 0.000 2.185 216 R HA -0.227 4.113 4.340 0.000 0.000 0.247 216 R C 2.196 178.418 176.300 -0.130 0.000 1.159 216 R CA 1.944 57.811 56.100 -0.388 0.000 0.988 216 R CB -0.670 29.460 30.300 -0.283 0.000 0.871 216 R HN 0.374 nan 8.270 nan 0.000 0.458 217 T N -0.979 113.504 114.554 -0.118 0.000 3.072 217 T HA -0.086 4.264 4.350 0.000 0.000 0.266 217 T C 0.737 175.227 174.700 -0.349 0.000 1.127 217 T CA 1.026 63.005 62.100 -0.201 0.000 1.107 217 T CB -0.014 68.702 68.868 -0.253 0.000 0.910 217 T HN 0.403 nan 8.240 nan 0.000 0.513 218 H N -0.148 118.873 119.070 -0.081 0.000 2.594 218 H HA 0.412 4.968 4.556 0.000 0.000 0.279 218 H C -0.169 175.147 175.328 -0.021 0.000 1.042 218 H CA -0.457 55.562 56.048 -0.047 0.000 1.177 218 H CB 0.342 30.069 29.762 -0.058 0.000 1.524 218 H HN 0.296 nan 8.280 nan 0.000 0.537 219 I N 0.920 121.514 120.570 0.041 0.000 2.359 219 I HA 0.124 4.295 4.170 0.000 0.000 0.294 219 I C 0.730 176.966 176.117 0.198 0.000 0.987 219 I CA -0.525 60.847 61.300 0.121 0.000 1.225 219 I CB 1.433 39.433 38.000 -0.001 0.000 1.366 219 I HN 0.080 nan 8.210 nan 0.000 0.466 220 S N 6.843 122.688 115.700 0.242 0.000 2.563 220 S HA 0.190 4.660 4.470 0.000 0.000 0.284 220 S C 0.255 174.984 174.600 0.214 0.000 1.331 220 S CA -0.225 58.100 58.200 0.208 0.000 1.047 220 S CB 0.374 63.714 63.200 0.234 0.000 0.859 220 S HN 0.429 nan 8.310 nan 0.000 0.514 221 R N 1.640 122.197 120.500 0.094 0.000 2.674 221 R HA 0.697 5.037 4.340 0.000 0.000 0.266 221 R C -0.126 176.181 176.300 0.012 0.000 1.016 221 R CA -0.630 55.461 56.100 -0.015 0.000 1.062 221 R CB 0.392 30.618 30.300 -0.124 0.000 1.142 221 R HN 0.897 nan 8.270 nan 0.000 0.517 222 c N -1.509 117.055 118.600 -0.059 0.000 3.291 222 c HA 0.668 5.238 4.570 0.000 0.000 0.316 222 c C -1.024 172.968 174.090 -0.163 0.000 1.391 222 c CA -0.943 55.278 56.329 -0.179 0.000 1.394 222 c CB 2.211 44.537 42.510 -0.306 0.000 1.744 222 c HN 0.675 nan 8.230 nan 0.000 0.461 223 Q N 0.433 120.088 119.800 -0.241 0.000 2.389 223 Q HA 0.674 5.014 4.340 0.000 0.000 0.277 223 Q C -1.512 174.267 176.000 -0.369 0.000 1.082 223 Q CA -0.649 55.011 55.803 -0.239 0.000 0.810 223 Q CB 2.918 31.548 28.738 -0.180 0.000 1.374 223 Q HN 0.671 nan 8.270 nan 0.000 0.422 224 V N 1.673 121.243 119.914 -0.573 0.000 2.394 224 V HA 0.390 4.510 4.120 0.000 0.000 0.282 224 V C -0.456 175.388 176.094 -0.416 0.000 1.031 224 V CA -0.329 61.552 62.300 -0.699 0.000 0.881 224 V CB 1.186 32.040 31.823 -1.615 0.000 0.982 224 V HN 0.857 nan 8.190 nan 0.000 0.451 225 c N 5.740 124.211 118.600 -0.214 0.000 2.561 225 c HA 0.762 5.332 4.570 0.000 0.000 0.319 225 c C -0.053 174.158 174.090 0.201 0.000 1.198 225 c CA -0.883 55.452 56.329 0.010 0.000 1.665 225 c CB 1.359 43.896 42.510 0.045 0.000 2.258 225 c HN 0.920 nan 8.230 nan 0.000 0.493 226 M N 2.220 121.943 119.600 0.205 0.000 2.395 226 M HA 0.451 4.931 4.480 0.000 0.000 0.307 226 M C -0.594 175.597 176.300 -0.181 0.000 1.091 226 M CA -0.415 54.912 55.300 0.045 0.000 0.919 226 M CB 1.316 33.890 32.600 -0.043 0.000 1.662 226 M HN 0.675 nan 8.290 nan 0.000 0.440 227 K N 3.266 123.176 120.400 -0.816 0.000 2.472 227 K HA 0.107 4.427 4.320 0.000 0.000 0.280 227 K C -0.902 175.363 176.600 -0.558 0.000 1.028 227 K CA 0.488 56.026 56.287 -1.248 0.000 1.045 227 K CB 0.226 31.865 32.500 -1.434 0.000 0.902 227 K HN 0.586 nan 8.250 nan 0.000 0.478 228 N N 4.555 123.006 118.700 -0.414 0.000 2.488 228 N HA 0.191 4.931 4.740 0.000 0.000 0.274 228 N C -0.269 175.119 175.510 -0.203 0.000 1.111 228 N CA -0.164 52.757 53.050 -0.214 0.000 0.974 228 N CB 0.531 38.947 38.487 -0.119 0.000 1.089 228 N HN 0.434 nan 8.380 nan 0.000 0.465 229 L N 0.000 121.136 121.223 -0.145 0.000 2.949 229 L HA 0.000 4.340 4.340 0.000 0.000 0.249 229 L CA 0.000 54.771 54.840 -0.115 0.000 0.813 229 L CB 0.000 42.000 42.059 -0.099 0.000 0.961 229 L HN 0.000 nan 8.230 nan 0.000 0.502