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 1lgn_1_A DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.291 175.328 -0.061 0.000 0.993 1 H CA 0.000 56.016 56.048 -0.054 0.000 1.023 1 H CB 0.000 29.739 29.762 -0.039 0.000 1.292 2 T N 1.958 116.581 114.554 0.114 0.000 2.829 2 T HA 0.082 4.432 4.350 -0.000 0.000 0.280 2 T C -0.458 174.234 174.700 -0.014 0.000 0.999 2 T CA -0.720 61.393 62.100 0.021 0.000 0.983 2 T CB 1.767 70.665 68.868 0.050 0.000 0.968 2 T HN 0.459 nan 8.240 nan 0.000 0.446 3 D N 2.741 123.103 120.400 -0.063 0.000 2.428 3 D HA 0.198 4.838 4.640 -0.000 0.000 0.221 3 D C 0.195 176.365 176.300 -0.217 0.000 1.123 3 D CA -0.694 53.244 54.000 -0.103 0.000 0.869 3 D CB 0.501 41.278 40.800 -0.039 0.000 1.032 3 D HN 0.125 nan 8.370 nan 0.000 0.506 4 L N 2.545 123.481 121.223 -0.478 0.000 2.645 4 L HA 0.164 4.504 4.340 -0.000 0.000 0.234 4 L C 0.628 177.305 176.870 -0.321 0.000 1.165 4 L CA 0.139 54.580 54.840 -0.665 0.000 0.944 4 L CB -1.216 39.922 42.059 -1.535 0.000 1.149 4 L HN 0.251 nan 8.230 nan 0.000 0.446 5 S N 0.358 116.005 115.700 -0.088 0.000 2.563 5 S HA 0.285 4.755 4.470 -0.000 0.000 0.294 5 S C 1.411 176.060 174.600 0.082 0.000 1.279 5 S CA 0.686 58.957 58.200 0.119 0.000 1.069 5 S CB 0.115 63.368 63.200 0.089 0.000 0.828 5 S HN 0.712 nan 8.310 nan 0.000 0.497 6 G N 2.763 111.633 108.800 0.117 0.000 2.153 6 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 6 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 6 G C -0.086 174.820 174.900 0.009 0.000 0.994 6 G CA 0.617 45.736 45.100 0.031 0.000 0.698 6 G HN 0.612 nan 8.290 nan 0.000 0.521 7 K N -1.295 119.149 120.400 0.073 0.000 2.409 7 K HA 0.842 5.162 4.320 -0.000 0.000 0.252 7 K C -0.281 176.391 176.600 0.120 0.000 1.036 7 K CA -0.489 55.813 56.287 0.024 0.000 0.871 7 K CB 2.960 35.421 32.500 -0.064 0.000 1.374 7 K HN 0.795 nan 8.250 nan 0.000 0.459 8 V N -2.127 117.816 119.914 0.049 0.000 3.178 8 V HA 0.574 4.694 4.120 -0.000 0.000 0.302 8 V C -1.506 174.616 176.094 0.047 0.000 1.262 8 V CA -1.127 61.251 62.300 0.130 0.000 1.030 8 V CB 1.286 33.214 31.823 0.174 0.000 1.074 8 V HN 0.535 nan 8.190 nan 0.000 0.438 9 F N 2.236 122.324 119.950 0.229 0.000 2.420 9 F HA 0.675 5.202 4.527 -0.000 0.000 0.352 9 F C 0.432 176.238 175.800 0.011 0.000 1.108 9 F CA -0.439 57.549 58.000 -0.019 0.000 1.162 9 F CB 1.747 40.681 39.000 -0.110 0.000 1.118 9 F HN 0.612 nan 8.300 nan 0.000 0.510 10 V N 5.663 125.618 119.914 0.068 0.000 2.357 10 V HA 0.497 4.617 4.120 -0.000 0.000 0.284 10 V C -1.097 174.920 176.094 -0.129 0.000 1.018 10 V CA -0.679 61.680 62.300 0.098 0.000 0.841 10 V CB 0.274 32.153 31.823 0.094 0.000 0.991 10 V HN 0.479 nan 8.190 nan 0.000 0.437 11 F N 8.148 128.128 119.950 0.049 0.000 2.368 11 F HA 0.502 5.029 4.527 -0.000 0.000 0.362 11 F C -1.538 174.153 175.800 -0.181 0.000 1.137 11 F CA -2.430 55.530 58.000 -0.067 0.000 1.161 11 F CB 1.097 40.124 39.000 0.043 0.000 1.265 11 F HN 0.422 nan 8.300 nan 0.000 0.530 12 P HA -0.009 nan 4.420 nan 0.000 0.237 12 P C -0.646 176.573 177.300 -0.135 0.000 1.178 12 P CA 0.559 63.521 63.100 -0.230 0.000 0.766 12 P CB 0.251 31.686 31.700 -0.441 0.000 0.876 13 R N -2.214 118.235 120.500 -0.085 0.000 2.692 13 R HA 0.433 4.773 4.340 -0.000 0.000 0.269 13 R C -1.049 175.253 176.300 0.004 0.000 1.030 13 R CA -0.953 55.139 56.100 -0.014 0.000 0.882 13 R CB 0.649 30.989 30.300 0.066 0.000 1.250 13 R HN -0.259 nan 8.270 nan 0.000 0.465 14 E N 1.563 121.762 120.200 -0.002 0.000 2.324 14 E HA 0.332 4.682 4.350 -0.000 0.000 0.271 14 E C -0.909 175.717 176.600 0.044 0.000 1.028 14 E CA 0.064 56.465 56.400 0.003 0.000 0.890 14 E CB 0.647 30.343 29.700 -0.006 0.000 1.004 14 E HN 0.683 nan 8.360 nan 0.000 0.431 15 S N 1.845 117.580 115.700 0.057 0.000 2.672 15 S HA 0.266 4.736 4.470 -0.000 0.000 0.271 15 S C -0.730 173.929 174.600 0.098 0.000 1.171 15 S CA -0.834 57.419 58.200 0.088 0.000 0.817 15 S CB 1.618 64.892 63.200 0.123 0.000 1.150 15 S HN 0.347 nan 8.310 nan 0.000 0.478 16 V N 1.005 120.998 119.914 0.131 0.000 2.915 16 V HA 0.440 4.560 4.120 -0.000 0.000 0.364 16 V C 0.089 176.343 176.094 0.267 0.000 1.354 16 V CA 0.755 63.163 62.300 0.180 0.000 1.213 16 V CB -0.363 31.547 31.823 0.145 0.000 1.268 16 V HN 1.070 nan 8.190 nan 0.000 0.557 17 T N -0.867 113.841 114.554 0.258 0.000 3.313 17 T HA 0.224 4.574 4.350 -0.000 0.000 0.266 17 T C 0.017 174.960 174.700 0.405 0.000 0.987 17 T CA -0.032 62.257 62.100 0.315 0.000 1.086 17 T CB 0.249 69.241 68.868 0.206 0.000 1.159 17 T HN 0.426 nan 8.240 nan 0.000 0.450 18 D N 3.359 123.929 120.400 0.283 0.000 2.424 18 D HA 0.344 4.984 4.640 -0.000 0.000 0.244 18 D C 0.204 176.713 176.300 0.349 0.000 1.134 18 D CA 0.569 54.724 54.000 0.258 0.000 0.881 18 D CB 0.273 41.207 40.800 0.222 0.000 1.191 18 D HN 0.637 nan 8.370 nan 0.000 0.445 19 H N -2.299 116.851 119.070 0.133 0.000 2.921 19 H HA 0.425 4.981 4.556 -0.000 0.000 0.287 19 H C -1.910 173.441 175.328 0.038 0.000 1.434 19 H CA -0.923 55.191 56.048 0.111 0.000 1.178 19 H CB -0.046 29.665 29.762 -0.084 0.000 1.836 19 H HN 0.140 nan 8.280 nan 0.000 0.495 20 V N 1.787 121.737 119.914 0.060 0.000 2.656 20 V HA 0.285 4.405 4.120 -0.000 0.000 0.307 20 V C -0.303 175.783 176.094 -0.013 0.000 1.051 20 V CA -0.942 61.267 62.300 -0.152 0.000 0.893 20 V CB 1.783 33.318 31.823 -0.480 0.000 0.999 20 V HN 0.664 nan 8.190 nan 0.000 0.426 21 N N 3.716 122.417 118.700 0.002 0.000 2.437 21 N HA 0.438 5.178 4.740 -0.000 0.000 0.259 21 N C -1.030 174.497 175.510 0.029 0.000 0.983 21 N CA -0.522 52.544 53.050 0.027 0.000 0.937 21 N CB 1.989 40.493 38.487 0.029 0.000 1.122 21 N HN 0.343 nan 8.380 nan 0.000 0.499 22 L N 3.294 124.522 121.223 0.009 0.000 2.305 22 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 22 L C 0.160 177.041 176.870 0.018 0.000 1.085 22 L CA -0.292 54.583 54.840 0.059 0.000 0.813 22 L CB 0.721 42.824 42.059 0.073 0.000 1.157 22 L HN 0.381 nan 8.230 nan 0.000 0.436 23 I N 2.177 122.770 120.570 0.038 0.000 2.389 23 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 23 I C 0.196 176.327 176.117 0.023 0.000 0.999 23 I CA -0.341 60.963 61.300 0.007 0.000 1.129 23 I CB 1.800 39.797 38.000 -0.005 0.000 1.288 23 I HN 0.461 nan 8.210 nan 0.000 0.444 24 T N 6.076 120.642 114.554 0.020 0.000 2.829 24 T HA 0.405 4.755 4.350 -0.000 0.000 0.282 24 T C -1.553 173.165 174.700 0.029 0.000 0.990 24 T CA -1.647 60.476 62.100 0.039 0.000 1.028 24 T CB 1.422 70.331 68.868 0.067 0.000 0.951 24 T HN 0.363 nan 8.240 nan 0.000 0.460 25 P HA 0.176 nan 4.420 nan 0.000 0.226 25 P C -0.181 177.140 177.300 0.036 0.000 1.153 25 P CA 0.567 63.679 63.100 0.020 0.000 0.777 25 P CB 0.185 31.890 31.700 0.008 0.000 0.794 26 L N 0.219 121.476 121.223 0.056 0.000 2.295 26 L HA 0.226 4.566 4.340 -0.000 0.000 0.285 26 L C 0.639 177.553 176.870 0.074 0.000 1.035 26 L CA -0.183 54.699 54.840 0.069 0.000 0.806 26 L CB 1.553 43.666 42.059 0.090 0.000 1.214 26 L HN -0.141 nan 8.230 nan 0.000 0.426 27 E N 2.504 122.742 120.200 0.063 0.000 2.585 27 E HA 0.138 4.488 4.350 -0.000 0.000 0.206 27 E C -0.759 175.878 176.600 0.062 0.000 1.007 27 E CA -0.131 56.303 56.400 0.057 0.000 1.028 27 E CB 0.605 30.327 29.700 0.038 0.000 1.087 27 E HN 0.449 nan 8.360 nan 0.000 0.455 28 K N 1.226 121.676 120.400 0.082 0.000 2.123 28 K HA 0.396 4.716 4.320 -0.000 0.000 0.259 28 K C -2.592 174.078 176.600 0.117 0.000 0.960 28 K CA -2.183 54.153 56.287 0.081 0.000 0.872 28 K CB 0.925 33.476 32.500 0.086 0.000 1.079 28 K HN -0.165 nan 8.250 nan 0.000 0.440 29 P HA 0.009 nan 4.420 nan 0.000 0.268 29 P C -0.905 176.547 177.300 0.254 0.000 1.205 29 P CA -0.442 62.750 63.100 0.153 0.000 0.771 29 P CB 0.348 32.082 31.700 0.056 0.000 0.858 30 L N 3.159 124.572 121.223 0.316 0.000 2.326 30 L HA 0.209 4.549 4.340 -0.000 0.000 0.278 30 L C 1.328 178.508 176.870 0.517 0.000 1.092 30 L CA 0.575 55.642 54.840 0.378 0.000 0.810 30 L CB 0.585 42.831 42.059 0.311 0.000 1.153 30 L HN 0.516 nan 8.230 nan 0.000 0.439 31 Q N 1.736 121.813 119.800 0.461 0.000 2.404 31 Q HA 0.233 4.573 4.340 -0.000 0.000 0.262 31 Q C -0.474 175.633 176.000 0.179 0.000 0.846 31 Q CA 0.109 56.108 55.803 0.327 0.000 0.978 31 Q CB 0.902 29.838 28.738 0.331 0.000 1.156 31 Q HN 0.683 nan 8.270 nan 0.000 0.548 32 N N -0.273 118.580 118.700 0.256 0.000 2.284 32 N HA 0.485 5.225 4.740 -0.000 0.000 0.289 32 N C -1.347 174.386 175.510 0.371 0.000 1.179 32 N CA -0.297 52.841 53.050 0.146 0.000 0.774 32 N CB 1.979 40.490 38.487 0.039 0.000 1.548 32 N HN 0.176 nan 8.380 nan 0.000 0.473 33 F N -2.220 117.832 119.950 0.169 0.000 2.799 33 F HA 0.666 5.193 4.527 -0.000 0.000 0.316 33 F C -1.633 174.264 175.800 0.162 0.000 1.155 33 F CA -0.640 57.474 58.000 0.189 0.000 0.916 33 F CB 1.223 40.344 39.000 0.201 0.000 1.294 33 F HN 0.206 nan 8.300 nan 0.000 0.447 34 T N 2.972 117.826 114.554 0.500 0.000 2.971 34 T HA 0.640 4.990 4.350 -0.000 0.000 0.304 34 T C -2.108 172.937 174.700 0.575 0.000 1.038 34 T CA -0.440 61.866 62.100 0.342 0.000 1.007 34 T CB 1.677 70.629 68.868 0.140 0.000 1.055 34 T HN 0.866 nan 8.240 nan 0.000 0.451 35 L N 3.124 124.593 121.223 0.409 0.000 2.385 35 L HA 0.868 5.207 4.340 -0.000 0.000 0.273 35 L C -1.422 175.606 176.870 0.263 0.000 0.990 35 L CA -0.400 54.632 54.840 0.321 0.000 0.821 35 L CB 1.064 43.199 42.059 0.127 0.000 1.279 35 L HN 0.860 nan 8.230 nan 0.000 0.412 36 c N 5.063 123.870 118.600 0.345 0.000 2.698 36 c HA 0.914 5.484 4.570 -0.000 0.000 0.309 36 c C -0.838 173.399 174.090 0.245 0.000 1.186 36 c CA -0.814 55.608 56.329 0.155 0.000 1.474 36 c CB 0.870 43.569 42.510 0.315 0.000 2.020 36 c HN 0.817 nan 8.230 nan 0.000 0.474 37 F N -0.409 119.506 119.950 -0.058 0.000 2.807 37 F HA 0.720 5.247 4.527 -0.000 0.000 0.316 37 F C -1.103 174.714 175.800 0.028 0.000 1.162 37 F CA -1.215 56.770 58.000 -0.025 0.000 0.910 37 F CB 0.849 39.824 39.000 -0.041 0.000 1.314 37 F HN 0.396 nan 8.300 nan 0.000 0.454 38 R N 1.194 121.907 120.500 0.355 0.000 2.664 38 R HA 0.933 5.273 4.340 -0.000 0.000 0.286 38 R C -1.169 175.503 176.300 0.620 0.000 0.967 38 R CA -1.124 55.251 56.100 0.458 0.000 0.933 38 R CB 2.022 32.626 30.300 0.507 0.000 1.146 38 R HN 1.012 nan 8.270 nan 0.000 0.468 39 A N 1.785 124.949 122.820 0.573 0.000 2.515 39 A HA 0.568 4.888 4.320 -0.000 0.000 0.298 39 A C -2.052 175.710 177.584 0.296 0.000 1.059 39 A CA -0.517 51.847 52.037 0.545 0.000 0.698 39 A CB 1.759 21.102 19.000 0.570 0.000 1.289 39 A HN 0.621 nan 8.150 nan 0.000 0.404 40 Y N 1.094 121.409 120.300 0.024 0.000 2.315 40 Y HA 0.679 5.229 4.550 -0.000 0.000 0.324 40 Y C -0.527 175.276 175.900 -0.162 0.000 1.062 40 Y CA -0.897 56.984 58.100 -0.365 0.000 1.159 40 Y CB 1.632 39.381 38.460 -1.185 0.000 1.145 40 Y HN 1.055 nan 8.280 nan 0.000 0.442 41 S N 3.415 119.064 115.700 -0.086 0.000 2.550 41 S HA 0.486 4.956 4.470 -0.000 0.000 0.270 41 S C -1.200 173.289 174.600 -0.185 0.000 1.145 41 S CA -0.518 57.495 58.200 -0.312 0.000 0.852 41 S CB 1.081 64.007 63.200 -0.457 0.000 1.119 41 S HN 0.672 nan 8.310 nan 0.000 0.465 42 D N 2.529 122.783 120.400 -0.243 0.000 2.593 42 D HA 0.259 4.899 4.640 -0.000 0.000 0.241 42 D C -0.170 176.206 176.300 0.128 0.000 1.257 42 D CA -0.348 53.571 54.000 -0.136 0.000 0.828 42 D CB -0.012 40.591 40.800 -0.330 0.000 1.049 42 D HN 0.252 nan 8.370 nan 0.000 0.490 43 L N 0.793 122.076 121.223 0.100 0.000 2.367 43 L HA 0.292 4.632 4.340 -0.000 0.000 0.275 43 L C 1.290 178.299 176.870 0.232 0.000 1.129 43 L CA 0.299 55.194 54.840 0.091 0.000 0.839 43 L CB 1.376 43.378 42.059 -0.094 0.000 1.133 43 L HN -0.019 nan 8.230 nan 0.000 0.453 44 S N 2.965 118.732 115.700 0.112 0.000 2.456 44 S HA 0.093 4.563 4.470 -0.000 0.000 0.224 44 S C 0.780 175.326 174.600 -0.091 0.000 1.035 44 S CA 0.046 58.194 58.200 -0.087 0.000 0.940 44 S CB -0.002 63.152 63.200 -0.075 0.000 0.799 44 S HN 0.725 nan 8.310 nan 0.000 0.508 45 R N 1.389 121.889 120.500 0.000 0.000 2.783 45 R HA 0.619 4.959 4.340 -0.000 0.000 0.276 45 R C 0.166 176.438 176.300 -0.047 0.000 1.223 45 R CA -0.233 55.859 56.100 -0.015 0.000 1.173 45 R CB 0.069 30.383 30.300 0.023 0.000 1.157 45 R HN 0.077 nan 8.270 nan 0.000 0.600 46 A N 0.237 122.991 122.820 -0.111 0.000 2.322 46 A HA 0.519 4.839 4.320 -0.000 0.000 0.269 46 A C -1.080 176.369 177.584 -0.226 0.000 1.094 46 A CA -0.544 51.290 52.037 -0.339 0.000 0.807 46 A CB 0.121 18.958 19.000 -0.272 0.000 1.047 46 A HN 0.743 nan 8.150 nan 0.000 0.487 47 Y N -1.058 118.982 120.300 -0.434 0.000 2.604 47 Y HA 0.619 5.168 4.550 -0.000 0.000 0.331 47 Y C -0.311 175.410 175.900 -0.298 0.000 1.158 47 Y CA -0.907 57.048 58.100 -0.242 0.000 1.056 47 Y CB 0.624 39.059 38.460 -0.041 0.000 1.330 47 Y HN 0.613 nan 8.280 nan 0.000 0.457 48 S N 2.097 117.917 115.700 0.199 0.000 2.505 48 S HA 0.310 4.780 4.470 -0.000 0.000 0.276 48 S C 0.248 174.968 174.600 0.199 0.000 1.274 48 S CA -0.472 57.880 58.200 0.254 0.000 1.053 48 S CB 0.433 63.771 63.200 0.231 0.000 0.919 48 S HN 0.686 nan 8.310 nan 0.000 0.490 49 L N 4.547 125.893 121.223 0.205 0.000 2.253 49 L HA 0.523 4.863 4.340 -0.000 0.000 0.205 49 L C 0.105 176.931 176.870 -0.073 0.000 1.078 49 L CA 1.125 56.007 54.840 0.071 0.000 0.805 49 L CB -0.583 41.682 42.059 0.343 0.000 0.963 49 L HN 0.804 nan 8.230 nan 0.000 0.459 50 F N -0.600 119.291 119.950 -0.097 0.000 2.839 50 F HA 0.403 4.930 4.527 -0.000 0.000 0.344 50 F C -0.425 175.375 175.800 -0.000 0.000 1.242 50 F CA -0.599 57.328 58.000 -0.122 0.000 1.091 50 F CB 1.226 40.151 39.000 -0.125 0.000 1.374 50 F HN -0.301 nan 8.300 nan 0.000 0.553 51 S N 5.203 120.716 115.700 -0.312 0.000 2.489 51 S HA 0.630 5.100 4.470 -0.000 0.000 0.291 51 S C -1.898 172.564 174.600 -0.230 0.000 1.151 51 S CA -0.267 57.835 58.200 -0.163 0.000 1.082 51 S CB 0.911 64.028 63.200 -0.137 0.000 1.019 51 S HN 0.602 nan 8.310 nan 0.000 0.492 52 Y N 4.743 124.951 120.300 -0.152 0.000 2.301 52 Y HA 0.535 5.085 4.550 -0.000 0.000 0.325 52 Y C -1.363 174.540 175.900 0.006 0.000 1.103 52 Y CA -0.960 57.087 58.100 -0.089 0.000 1.182 52 Y CB 0.553 39.036 38.460 0.037 0.000 1.139 52 Y HN 0.658 nan 8.280 nan 0.000 0.443 53 N N 2.328 121.102 118.700 0.122 0.000 2.292 53 N HA 0.645 5.385 4.740 -0.000 0.000 0.303 53 N C -0.789 174.859 175.510 0.231 0.000 1.140 53 N CA -0.417 52.748 53.050 0.192 0.000 0.788 53 N CB 2.110 40.696 38.487 0.165 0.000 1.361 53 N HN 0.624 nan 8.380 nan 0.000 0.489 54 T N -2.367 112.315 114.554 0.212 0.000 2.930 54 T HA 0.422 4.772 4.350 -0.000 0.000 0.290 54 T C -0.361 174.207 174.700 -0.219 0.000 1.052 54 T CA -0.918 61.223 62.100 0.069 0.000 1.017 54 T CB 0.820 69.724 68.868 0.060 0.000 1.137 54 T HN 0.312 nan 8.240 nan 0.000 0.511 55 Q N 0.503 119.855 119.800 -0.745 0.000 2.269 55 Q HA 0.362 4.702 4.340 -0.000 0.000 0.300 55 Q C 1.450 177.306 176.000 -0.240 0.000 1.070 55 Q CA 1.085 56.493 55.803 -0.657 0.000 0.957 55 Q CB 0.086 28.425 28.738 -0.664 0.000 1.131 55 Q HN 1.267 nan 8.270 nan 0.000 0.377 56 G N 3.123 111.842 108.800 -0.135 0.000 2.234 56 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 56 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 56 G C 0.034 174.927 174.900 -0.012 0.000 0.987 56 G CA 0.089 45.155 45.100 -0.056 0.000 0.625 56 G HN 0.540 nan 8.290 nan 0.000 0.532 57 R N 0.560 121.063 120.500 0.004 0.000 2.451 57 R HA 0.506 4.846 4.340 -0.000 0.000 0.307 57 R C -1.310 175.029 176.300 0.064 0.000 0.965 57 R CA -0.753 55.375 56.100 0.046 0.000 0.865 57 R CB 1.492 31.838 30.300 0.076 0.000 1.174 57 R HN 0.199 nan 8.270 nan 0.000 0.455 58 D N 1.922 122.350 120.400 0.047 0.000 2.264 58 D HA 0.105 4.745 4.640 -0.000 0.000 0.249 58 D C -0.305 176.006 176.300 0.019 0.000 1.070 58 D CA 0.027 54.047 54.000 0.032 0.000 0.912 58 D CB 0.685 41.489 40.800 0.007 0.000 1.193 58 D HN 0.413 nan 8.370 nan 0.000 0.427 59 N N 2.220 120.914 118.700 -0.010 0.000 2.696 59 N HA -0.221 4.519 4.740 -0.000 0.000 0.256 59 N C 0.365 175.897 175.510 0.037 0.000 1.031 59 N CA 0.718 53.737 53.050 -0.052 0.000 0.730 59 N CB -0.834 37.534 38.487 -0.197 0.000 0.894 59 N HN 0.587 nan 8.380 nan 0.000 0.544 60 E N 0.080 120.343 120.200 0.105 0.000 2.112 60 E HA 0.084 4.434 4.350 -0.000 0.000 0.190 60 E C 0.257 176.858 176.600 0.002 0.000 0.979 60 E CA 0.753 57.224 56.400 0.118 0.000 0.814 60 E CB 0.227 30.088 29.700 0.269 0.000 0.762 60 E HN 0.428 nan 8.360 nan 0.000 0.460 61 L N 0.576 121.805 121.223 0.010 0.000 2.611 61 L HA 0.455 4.795 4.340 -0.000 0.000 0.263 61 L C -2.226 174.716 176.870 0.120 0.000 0.969 61 L CA -0.912 53.872 54.840 -0.094 0.000 0.894 61 L CB 1.537 43.263 42.059 -0.555 0.000 1.229 61 L HN 0.021 nan 8.230 nan 0.000 0.416 62 L N 5.882 127.210 121.223 0.174 0.000 2.438 62 L HA 0.752 5.092 4.340 -0.000 0.000 0.270 62 L C -1.495 175.589 176.870 0.357 0.000 0.972 62 L CA -0.386 54.586 54.840 0.220 0.000 0.831 62 L CB 2.303 44.342 42.059 -0.033 0.000 1.273 62 L HN 0.302 nan 8.230 nan 0.000 0.405 63 V N 5.987 126.154 119.914 0.420 0.000 2.304 63 V HA 0.345 4.465 4.120 -0.000 0.000 0.269 63 V C -0.923 175.466 176.094 0.492 0.000 1.036 63 V CA -0.357 62.233 62.300 0.484 0.000 0.840 63 V CB 0.596 32.718 31.823 0.499 0.000 1.036 63 V HN 0.701 nan 8.190 nan 0.000 0.466 64 Y N 4.397 124.891 120.300 0.323 0.000 2.409 64 Y HA 0.552 5.102 4.550 -0.000 0.000 0.339 64 Y C 0.134 176.104 175.900 0.117 0.000 1.033 64 Y CA -1.142 57.077 58.100 0.198 0.000 1.094 64 Y CB 1.755 40.334 38.460 0.199 0.000 1.210 64 Y HN 0.547 nan 8.280 nan 0.000 0.456 65 K N 4.759 124.900 120.400 -0.432 0.000 2.334 65 K HA 0.213 4.533 4.320 -0.000 0.000 0.265 65 K C 0.387 176.569 176.600 -0.697 0.000 1.039 65 K CA -0.383 55.569 56.287 -0.558 0.000 0.920 65 K CB 0.813 32.883 32.500 -0.718 0.000 1.160 65 K HN 0.714 nan 8.250 nan 0.000 0.451 66 E N 3.578 123.550 120.200 -0.380 0.000 2.051 66 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 66 E C 0.306 176.732 176.600 -0.290 0.000 0.991 66 E CA 1.368 57.630 56.400 -0.229 0.000 0.799 66 E CB -0.036 29.601 29.700 -0.105 0.000 0.748 66 E HN 0.763 nan 8.360 nan 0.000 0.449 67 R N -2.481 117.805 120.500 -0.356 0.000 2.832 67 R HA 0.282 4.622 4.340 -0.000 0.000 0.283 67 R C -0.947 175.130 176.300 -0.372 0.000 0.998 67 R CA -0.703 55.200 56.100 -0.328 0.000 0.843 67 R CB 0.526 30.687 30.300 -0.232 0.000 1.332 67 R HN -0.187 nan 8.270 nan 0.000 0.490 68 V N 1.388 121.102 119.914 -0.333 0.000 2.584 68 V HA 0.236 4.356 4.120 -0.000 0.000 0.303 68 V C 1.552 177.500 176.094 -0.243 0.000 1.035 68 V CA 1.730 63.858 62.300 -0.288 0.000 1.172 68 V CB 0.365 32.025 31.823 -0.272 0.000 0.896 68 V HN 1.082 nan 8.190 nan 0.000 0.486 69 G N 3.625 112.282 108.800 -0.240 0.000 2.168 69 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 69 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 69 G C 0.025 174.787 174.900 -0.231 0.000 0.997 69 G CA 0.499 45.506 45.100 -0.156 0.000 0.708 69 G HN 0.842 nan 8.290 nan 0.000 0.520 70 E N -0.425 119.500 120.200 -0.458 0.000 2.316 70 E HA 0.542 4.892 4.350 -0.000 0.000 0.254 70 E C -1.044 175.216 176.600 -0.567 0.000 0.902 70 E CA -0.800 55.374 56.400 -0.378 0.000 0.801 70 E CB 0.803 30.347 29.700 -0.260 0.000 1.270 70 E HN 0.270 nan 8.360 nan 0.000 0.414 71 Y N 1.046 121.175 120.300 -0.285 0.000 2.341 71 Y HA 0.420 4.970 4.550 -0.000 0.000 0.337 71 Y C 0.294 176.039 175.900 -0.258 0.000 1.014 71 Y CA -0.553 57.349 58.100 -0.329 0.000 1.111 71 Y CB 2.054 40.136 38.460 -0.630 0.000 1.194 71 Y HN 0.260 nan 8.280 nan 0.000 0.462 72 S N 3.367 119.179 115.700 0.188 0.000 2.578 72 S HA 0.707 5.177 4.470 -0.000 0.000 0.301 72 S C -1.563 173.355 174.600 0.529 0.000 1.091 72 S CA -0.682 57.693 58.200 0.293 0.000 1.032 72 S CB 1.707 65.078 63.200 0.285 0.000 1.064 72 S HN 0.494 nan 8.310 nan 0.000 0.508 73 L N 2.398 123.874 121.223 0.422 0.000 2.436 73 L HA 0.619 4.959 4.340 -0.000 0.000 0.268 73 L C -2.183 174.787 176.870 0.167 0.000 0.974 73 L CA -0.367 54.695 54.840 0.370 0.000 0.826 73 L CB 1.112 43.313 42.059 0.238 0.000 1.291 73 L HN 0.627 nan 8.230 nan 0.000 0.406 74 Y N 5.574 125.911 120.300 0.062 0.000 2.352 74 Y HA 0.686 5.236 4.550 -0.000 0.000 0.339 74 Y C -0.310 175.509 175.900 -0.135 0.000 0.992 74 Y CA -0.786 57.301 58.100 -0.022 0.000 1.100 74 Y CB 1.941 40.394 38.460 -0.012 0.000 1.192 74 Y HN 0.310 nan 8.280 nan 0.000 0.458 75 I N 2.729 123.227 120.570 -0.120 0.000 2.476 75 I HA 0.292 4.462 4.170 -0.000 0.000 0.281 75 I C 0.515 176.348 176.117 -0.472 0.000 1.040 75 I CA -0.782 60.277 61.300 -0.401 0.000 1.094 75 I CB 1.094 38.611 38.000 -0.805 0.000 1.219 75 I HN 0.837 nan 8.210 nan 0.000 0.450 76 G N 6.515 115.092 108.800 -0.372 0.000 2.350 76 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.298 76 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.298 76 G C 0.940 175.659 174.900 -0.301 0.000 1.037 76 G CA 0.744 45.596 45.100 -0.415 0.000 1.074 76 G HN 0.843 nan 8.290 nan 0.000 0.511 77 R N -2.382 118.091 120.500 -0.044 0.000 3.977 77 R HA -0.216 4.124 4.340 -0.000 0.000 0.428 77 R C 0.835 177.267 176.300 0.220 0.000 1.079 77 R CA 1.972 58.140 56.100 0.114 0.000 1.269 77 R CB -1.739 28.600 30.300 0.064 0.000 1.856 77 R HN 0.829 nan 8.270 nan 0.000 0.551 78 H N 0.137 119.167 119.070 -0.066 0.000 2.488 78 H HA 0.480 5.036 4.556 -0.000 0.000 0.347 78 H C 0.116 175.284 175.328 -0.268 0.000 1.174 78 H CA -0.769 55.192 56.048 -0.144 0.000 1.307 78 H CB 1.442 31.104 29.762 -0.166 0.000 1.517 78 H HN -0.028 nan 8.280 nan 0.000 0.554 79 K N 1.621 121.874 120.400 -0.245 0.000 2.469 79 K HA 0.446 4.766 4.320 -0.000 0.000 0.254 79 K C -1.641 174.816 176.600 -0.240 0.000 0.939 79 K CA -0.750 55.251 56.287 -0.475 0.000 0.812 79 K CB 2.016 33.956 32.500 -0.934 0.000 1.301 79 K HN 0.426 nan 8.250 nan 0.000 0.433 80 V N -0.891 118.938 119.914 -0.142 0.000 2.876 80 V HA 0.724 4.844 4.120 -0.000 0.000 0.312 80 V C -1.007 175.114 176.094 0.044 0.000 1.085 80 V CA -0.504 61.786 62.300 -0.016 0.000 0.945 80 V CB 1.756 33.621 31.823 0.071 0.000 1.017 80 V HN 0.799 nan 8.190 nan 0.000 0.428 81 T N 2.262 116.832 114.554 0.027 0.000 2.886 81 T HA 0.715 5.065 4.350 -0.000 0.000 0.292 81 T C -0.473 174.213 174.700 -0.024 0.000 1.012 81 T CA -0.469 61.633 62.100 0.003 0.000 0.982 81 T CB 1.730 70.579 68.868 -0.033 0.000 1.018 81 T HN 0.889 nan 8.240 nan 0.000 0.451 82 S N 1.747 117.382 115.700 -0.109 0.000 2.536 82 S HA 0.530 5.000 4.470 -0.000 0.000 0.287 82 S C -0.666 173.857 174.600 -0.128 0.000 1.101 82 S CA -1.005 57.130 58.200 -0.108 0.000 0.950 82 S CB 1.585 64.737 63.200 -0.081 0.000 1.056 82 S HN 0.531 nan 8.310 nan 0.000 0.481 83 K N 1.096 121.446 120.400 -0.084 0.000 2.098 83 K HA 0.802 5.122 4.320 -0.000 0.000 0.258 83 K C -0.978 175.594 176.600 -0.046 0.000 0.973 83 K CA -0.719 55.527 56.287 -0.068 0.000 0.898 83 K CB 1.760 34.221 32.500 -0.065 0.000 1.057 83 K HN 0.294 nan 8.250 nan 0.000 0.447 84 V N 2.558 122.461 119.914 -0.018 0.000 3.178 84 V HA 0.405 4.525 4.120 -0.000 0.000 0.302 84 V C -1.560 174.537 176.094 0.005 0.000 1.262 84 V CA -0.908 61.390 62.300 -0.002 0.000 1.030 84 V CB 2.002 33.847 31.823 0.037 0.000 1.074 84 V HN 0.639 nan 8.190 nan 0.000 0.438 85 I N 4.806 125.378 120.570 0.003 0.000 2.325 85 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 85 I C -0.040 176.097 176.117 0.035 0.000 1.019 85 I CA 0.120 61.426 61.300 0.009 0.000 1.302 85 I CB 0.940 38.941 38.000 0.002 0.000 1.401 85 I HN 0.818 nan 8.210 nan 0.000 0.485 86 E N 5.816 126.045 120.200 0.047 0.000 2.392 86 E HA 0.510 4.860 4.350 -0.000 0.000 0.279 86 E C -1.603 175.054 176.600 0.095 0.000 0.964 86 E CA -1.216 55.232 56.400 0.080 0.000 0.777 86 E CB 1.739 31.511 29.700 0.120 0.000 1.249 86 E HN 0.315 nan 8.360 nan 0.000 0.449 87 K N 0.737 121.204 120.400 0.111 0.000 2.107 87 K HA 0.509 4.829 4.320 -0.000 0.000 0.251 87 K C -1.097 175.635 176.600 0.220 0.000 1.012 87 K CA -0.610 55.755 56.287 0.130 0.000 0.920 87 K CB 0.711 33.264 32.500 0.088 0.000 1.033 87 K HN 0.458 nan 8.250 nan 0.000 0.478 88 F N 1.638 121.608 119.950 0.033 0.000 2.588 88 F HA 0.395 4.922 4.527 -0.000 0.000 0.318 88 F C -2.591 173.227 175.800 0.031 0.000 1.155 88 F CA -1.931 56.090 58.000 0.036 0.000 0.967 88 F CB 1.093 40.103 39.000 0.018 0.000 1.236 88 F HN 0.371 nan 8.300 nan 0.000 0.455 89 P HA 0.901 nan 4.420 nan 0.000 0.281 89 P C -1.722 175.542 177.300 -0.060 0.000 1.264 89 P CA -0.717 62.059 63.100 -0.539 0.000 0.824 89 P CB 1.787 33.093 31.700 -0.656 0.000 1.092 90 A N 0.886 123.774 122.820 0.113 0.000 2.590 90 A HA 0.579 4.899 4.320 -0.000 0.000 0.296 90 A C -3.087 174.507 177.584 0.017 0.000 1.050 90 A CA -1.101 50.980 52.037 0.073 0.000 0.697 90 A CB 0.242 19.272 19.000 0.051 0.000 1.277 90 A HN 0.349 nan 8.150 nan 0.000 0.411 91 P HA 0.421 nan 4.420 nan 0.000 0.269 91 P C -0.692 176.605 177.300 -0.004 0.000 1.215 91 P CA -0.137 62.703 63.100 -0.433 0.000 0.780 91 P CB 0.988 32.311 31.700 -0.629 0.000 0.898 92 V N 1.941 121.931 119.914 0.126 0.000 3.007 92 V HA 0.385 4.505 4.120 -0.000 0.000 0.311 92 V C -1.474 174.777 176.094 0.263 0.000 1.120 92 V CA -0.605 61.816 62.300 0.201 0.000 0.980 92 V CB 2.113 34.060 31.823 0.206 0.000 1.033 92 V HN 0.606 nan 8.190 nan 0.000 0.429 93 H N 6.207 125.350 119.070 0.122 0.000 2.638 93 H HA 0.531 5.087 4.556 -0.000 0.000 0.317 93 H C -1.305 173.965 175.328 -0.096 0.000 1.006 93 H CA -0.427 55.676 56.048 0.093 0.000 1.222 93 H CB 1.281 31.234 29.762 0.318 0.000 1.419 93 H HN 0.584 nan 8.280 nan 0.000 0.489 94 I N 4.760 124.931 120.570 -0.665 0.000 2.412 94 I HA 0.240 4.410 4.170 -0.000 0.000 0.296 94 I C -0.340 175.366 176.117 -0.686 0.000 0.987 94 I CA -0.666 60.237 61.300 -0.661 0.000 1.180 94 I CB 1.715 39.227 38.000 -0.812 0.000 1.340 94 I HN 0.499 nan 8.210 nan 0.000 0.455 95 c N 5.727 124.145 118.600 -0.304 0.000 2.432 95 c HA 0.561 5.131 4.570 -0.000 0.000 0.334 95 c C -0.275 173.790 174.090 -0.042 0.000 1.155 95 c CA -0.611 55.624 56.329 -0.156 0.000 1.335 95 c CB 1.446 43.889 42.510 -0.112 0.000 1.964 95 c HN 0.575 nan 8.230 nan 0.000 0.444 96 V N 4.867 124.737 119.914 -0.073 0.000 2.680 96 V HA 0.953 5.073 4.120 -0.000 0.000 0.309 96 V C -0.316 175.682 176.094 -0.161 0.000 1.052 96 V CA 0.134 62.293 62.300 -0.234 0.000 0.908 96 V CB 2.275 33.836 31.823 -0.437 0.000 1.001 96 V HN 1.014 nan 8.190 nan 0.000 0.431 97 S N 5.432 120.980 115.700 -0.254 0.000 2.549 97 S HA 0.771 5.241 4.470 -0.000 0.000 0.280 97 S C -1.510 172.863 174.600 -0.379 0.000 1.109 97 S CA -0.663 57.330 58.200 -0.345 0.000 0.905 97 S CB 1.728 64.805 63.200 -0.205 0.000 1.081 97 S HN 1.190 nan 8.310 nan 0.000 0.477 98 W N 1.789 122.544 121.300 -0.908 0.000 2.950 98 W HA 0.685 5.345 4.660 -0.000 0.000 0.340 98 W C -1.458 174.808 176.519 -0.421 0.000 1.139 98 W CA -0.534 56.438 57.345 -0.621 0.000 1.188 98 W CB 1.605 30.685 29.460 -0.634 0.000 1.426 98 W HN 0.939 nan 8.180 nan 0.000 0.531 99 E N 3.594 123.137 120.200 -1.094 0.000 2.343 99 E HA 0.199 4.549 4.350 -0.000 0.000 0.260 99 E C -0.032 175.786 176.600 -1.304 0.000 0.908 99 E CA -0.110 55.741 56.400 -0.915 0.000 0.814 99 E CB 2.070 31.475 29.700 -0.491 0.000 1.302 99 E HN 0.416 nan 8.360 nan 0.000 0.408 100 S N 2.890 117.763 115.700 -1.378 0.000 2.380 100 S HA -0.247 4.223 4.470 -0.000 0.000 0.229 100 S C 1.826 176.105 174.600 -0.535 0.000 1.043 100 S CA 2.582 60.154 58.200 -1.047 0.000 1.038 100 S CB -0.259 62.524 63.200 -0.695 0.000 0.872 100 S HN 0.695 nan 8.310 nan 0.000 0.456 101 S N 1.176 116.636 115.700 -0.399 0.000 2.365 101 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 101 S C 2.067 176.546 174.600 -0.201 0.000 1.039 101 S CA 1.907 59.965 58.200 -0.237 0.000 1.033 101 S CB -1.012 62.085 63.200 -0.173 0.000 0.887 101 S HN 0.798 nan 8.310 nan 0.000 0.447 102 S N -0.208 115.346 115.700 -0.243 0.000 2.492 102 S HA 0.498 4.968 4.470 -0.000 0.000 0.218 102 S C 1.741 176.242 174.600 -0.165 0.000 1.016 102 S CA 0.582 58.678 58.200 -0.172 0.000 0.916 102 S CB -0.297 62.808 63.200 -0.158 0.000 0.791 102 S HN 1.592 nan 8.310 nan 0.000 0.513 103 G N 1.449 110.074 108.800 -0.293 0.000 2.179 103 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.260 103 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.260 103 G C 0.013 174.877 174.900 -0.060 0.000 0.977 103 G CA 0.128 45.141 45.100 -0.146 0.000 0.641 103 G HN 0.497 nan 8.290 nan 0.000 0.533 104 I N 1.971 122.437 120.570 -0.173 0.000 2.494 104 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 104 I C 1.129 177.226 176.117 -0.033 0.000 1.106 104 I CA -0.087 61.167 61.300 -0.075 0.000 1.369 104 I CB 0.033 37.975 38.000 -0.096 0.000 1.410 104 I HN 0.401 nan 8.210 nan 0.000 0.523 105 A N 6.901 129.781 122.820 0.100 0.000 2.309 105 A HA 0.492 4.812 4.320 -0.000 0.000 0.298 105 A C 0.185 177.758 177.584 -0.018 0.000 1.165 105 A CA -0.486 51.599 52.037 0.081 0.000 0.821 105 A CB 0.679 19.738 19.000 0.097 0.000 1.102 105 A HN 0.754 nan 8.150 nan 0.000 0.500 106 E N 2.190 122.329 120.200 -0.103 0.000 2.265 106 E HA 0.517 4.867 4.350 -0.000 0.000 0.262 106 E C -1.841 174.732 176.600 -0.044 0.000 0.889 106 E CA -0.331 56.056 56.400 -0.020 0.000 0.789 106 E CB 0.826 30.566 29.700 0.066 0.000 1.221 106 E HN 0.510 nan 8.360 nan 0.000 0.414 107 F N 2.909 122.863 119.950 0.006 0.000 2.397 107 F HA 0.482 5.009 4.527 -0.000 0.000 0.331 107 F C -0.517 175.245 175.800 -0.063 0.000 1.090 107 F CA -0.219 57.778 58.000 -0.005 0.000 1.065 107 F CB 1.041 39.995 39.000 -0.077 0.000 1.184 107 F HN 0.440 nan 8.300 nan 0.000 0.499 108 W N 5.181 126.502 121.300 0.035 0.000 2.563 108 W HA 0.460 5.120 4.660 -0.000 0.000 0.301 108 W C -1.403 175.031 176.519 -0.143 0.000 1.006 108 W CA -0.554 56.751 57.345 -0.066 0.000 1.382 108 W CB 0.775 30.181 29.460 -0.089 0.000 1.262 108 W HN 0.034 nan 8.180 nan 0.000 0.403 109 I N 4.343 124.897 120.570 -0.027 0.000 2.325 109 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 109 I C 0.654 176.715 176.117 -0.095 0.000 1.019 109 I CA -0.542 60.688 61.300 -0.118 0.000 1.302 109 I CB 0.533 38.429 38.000 -0.174 0.000 1.401 109 I HN 0.473 nan 8.210 nan 0.000 0.485 110 N N 5.445 124.075 118.700 -0.116 0.000 2.705 110 N HA -0.206 4.534 4.740 -0.000 0.000 0.255 110 N C 1.129 176.243 175.510 -0.659 0.000 1.008 110 N CA 1.091 53.944 53.050 -0.330 0.000 0.742 110 N CB -0.849 37.600 38.487 -0.064 0.000 0.906 110 N HN 1.109 nan 8.380 nan 0.000 0.541 111 G N -1.540 106.877 108.800 -0.638 0.000 2.166 111 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 111 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 111 G C 0.120 175.079 174.900 0.098 0.000 0.986 111 G CA 0.994 45.911 45.100 -0.305 0.000 0.683 111 G HN 0.546 nan 8.290 nan 0.000 0.527 112 T N 2.641 117.210 114.554 0.025 0.000 2.812 112 T HA 0.587 4.937 4.350 -0.000 0.000 0.282 112 T C -2.566 171.924 174.700 -0.350 0.000 0.990 112 T CA -0.955 61.081 62.100 -0.107 0.000 0.960 112 T CB 3.134 71.936 68.868 -0.110 0.000 0.948 112 T HN 0.117 nan 8.240 nan 0.000 0.438 113 P HA 0.308 nan 4.420 nan 0.000 0.282 113 P C -0.453 176.509 177.300 -0.564 0.000 1.262 113 P CA -0.429 61.952 63.100 -1.198 0.000 0.773 113 P CB 0.849 31.630 31.700 -1.532 0.000 0.879 114 L N 2.984 123.971 121.223 -0.393 0.000 2.488 114 L HA 0.384 4.724 4.340 -0.000 0.000 0.249 114 L C 0.856 177.628 176.870 -0.164 0.000 1.151 114 L CA -1.420 53.300 54.840 -0.199 0.000 0.806 114 L CB 0.266 42.263 42.059 -0.103 0.000 1.261 114 L HN 0.110 nan 8.230 nan 0.000 0.484 115 V N 0.756 120.613 119.914 -0.095 0.000 2.655 115 V HA 0.017 4.136 4.120 -0.000 0.000 0.300 115 V C 0.462 176.545 176.094 -0.019 0.000 1.044 115 V CA -0.299 61.962 62.300 -0.066 0.000 1.095 115 V CB 0.442 32.236 31.823 -0.049 0.000 0.952 115 V HN 0.594 nan 8.190 nan 0.000 0.485 116 K N 4.243 124.628 120.400 -0.025 0.000 2.326 116 K HA 0.373 4.692 4.320 -0.000 0.000 0.275 116 K C -0.314 176.302 176.600 0.026 0.000 1.018 116 K CA -0.463 55.828 56.287 0.007 0.000 0.962 116 K CB 0.549 33.040 32.500 -0.015 0.000 0.953 116 K HN 0.461 nan 8.250 nan 0.000 0.475 117 K N 0.501 120.935 120.400 0.057 0.000 2.444 117 K HA 0.544 4.864 4.320 -0.000 0.000 0.252 117 K C -0.371 176.268 176.600 0.064 0.000 0.993 117 K CA -0.933 55.388 56.287 0.056 0.000 0.847 117 K CB 2.212 34.761 32.500 0.081 0.000 1.340 117 K HN 0.809 nan 8.250 nan 0.000 0.446 118 G N 0.885 109.720 108.800 0.058 0.000 2.591 118 G HA2 0.751 4.711 3.960 -0.000 0.000 0.306 118 G HA3 0.751 4.711 3.960 -0.000 0.000 0.306 118 G C -1.112 173.851 174.900 0.105 0.000 1.334 118 G CA -0.699 44.451 45.100 0.083 0.000 0.981 118 G HN 0.512 nan 8.290 nan 0.000 0.491 119 L N -1.083 120.259 121.223 0.198 0.000 2.622 119 L HA 0.738 5.078 4.340 -0.000 0.000 0.258 119 L C 0.132 177.200 176.870 0.331 0.000 0.996 119 L CA -1.430 53.526 54.840 0.193 0.000 0.858 119 L CB 1.832 43.956 42.059 0.108 0.000 1.449 119 L HN 0.622 nan 8.230 nan 0.000 0.411 120 R N 0.917 121.576 120.500 0.266 0.000 3.158 120 R HA -0.208 4.132 4.340 -0.000 0.000 0.244 120 R C -0.214 176.323 176.300 0.394 0.000 0.900 120 R CA 0.901 57.158 56.100 0.262 0.000 0.618 120 R CB -1.269 29.018 30.300 -0.022 0.000 1.061 120 R HN 0.882 nan 8.270 nan 0.000 0.471 121 Q N 0.450 120.386 119.800 0.227 0.000 2.289 121 Q HA 0.217 4.557 4.340 -0.000 0.000 0.273 121 Q C 1.143 177.194 176.000 0.085 0.000 1.029 121 Q CA 1.233 57.095 55.803 0.100 0.000 0.896 121 Q CB 0.563 29.324 28.738 0.038 0.000 1.182 121 Q HN 0.541 nan 8.270 nan 0.000 0.385 122 G N 3.151 111.937 108.800 -0.024 0.000 2.137 122 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.237 122 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.237 122 G C -0.685 174.179 174.900 -0.060 0.000 1.002 122 G CA 0.324 45.373 45.100 -0.084 0.000 0.702 122 G HN 0.692 nan 8.290 nan 0.000 0.515 123 Y N -0.531 119.728 120.300 -0.068 0.000 2.488 123 Y HA 0.741 5.291 4.550 -0.000 0.000 0.325 123 Y C -0.482 175.357 175.900 -0.101 0.000 1.204 123 Y CA -1.598 56.530 58.100 0.046 0.000 1.229 123 Y CB 1.033 39.607 38.460 0.189 0.000 1.274 123 Y HN 0.019 nan 8.280 nan 0.000 0.493 124 F N 3.630 123.492 119.950 -0.147 0.000 2.536 124 F HA 0.373 4.900 4.527 -0.000 0.000 0.322 124 F C -0.522 175.223 175.800 -0.092 0.000 1.144 124 F CA -1.149 56.866 58.000 0.026 0.000 0.924 124 F CB 1.594 40.560 39.000 -0.056 0.000 1.181 124 F HN 0.369 nan 8.300 nan 0.000 0.438 125 V N 3.120 123.271 119.914 0.396 0.000 2.521 125 V HA 0.312 4.432 4.120 -0.000 0.000 0.286 125 V C 0.502 176.747 176.094 0.252 0.000 1.034 125 V CA -0.471 62.021 62.300 0.320 0.000 1.045 125 V CB 0.484 32.394 31.823 0.145 0.000 0.974 125 V HN 0.643 nan 8.190 nan 0.000 0.480 126 E N 3.844 124.175 120.200 0.218 0.000 2.485 126 E HA 0.265 4.615 4.350 -0.000 0.000 0.266 126 E C 0.443 177.177 176.600 0.224 0.000 1.090 126 E CA 0.898 57.401 56.400 0.172 0.000 0.987 126 E CB 0.835 30.615 29.700 0.134 0.000 0.974 126 E HN 1.092 nan 8.360 nan 0.000 0.455 127 A N 1.368 124.270 122.820 0.135 0.000 2.263 127 A HA 0.349 4.669 4.320 -0.000 0.000 0.318 127 A C -0.245 177.382 177.584 0.071 0.000 1.111 127 A CA -0.374 51.738 52.037 0.125 0.000 0.901 127 A CB 0.688 19.740 19.000 0.087 0.000 1.280 127 A HN 0.640 nan 8.150 nan 0.000 0.503 128 Q N -1.168 118.664 119.800 0.053 0.000 2.457 128 Q HA -0.116 4.224 4.340 -0.000 0.000 0.333 128 Q C -2.325 173.722 176.000 0.078 0.000 1.448 128 Q CA 0.608 56.444 55.803 0.054 0.000 0.891 128 Q CB -1.536 27.231 28.738 0.048 0.000 1.142 128 Q HN 0.676 nan 8.270 nan 0.000 0.375 129 P HA 0.347 nan 4.420 nan 0.000 0.281 129 P C -0.710 176.468 177.300 -0.202 0.000 1.281 129 P CA -0.470 62.473 63.100 -0.263 0.000 0.811 129 P CB 1.002 32.008 31.700 -1.156 0.000 1.154 130 K N 0.720 120.946 120.400 -0.289 0.000 2.572 130 K HA 0.474 4.794 4.320 -0.000 0.000 0.244 130 K C -0.797 175.608 176.600 -0.325 0.000 0.965 130 K CA -0.263 55.791 56.287 -0.389 0.000 0.943 130 K CB -0.280 31.837 32.500 -0.638 0.000 1.154 130 K HN 0.331 nan 8.250 nan 0.000 0.447 131 I N 5.362 125.751 120.570 -0.303 0.000 2.297 131 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 131 I C -0.118 175.835 176.117 -0.274 0.000 1.033 131 I CA -1.091 60.011 61.300 -0.330 0.000 1.253 131 I CB 1.083 38.913 38.000 -0.284 0.000 1.396 131 I HN 0.269 nan 8.210 nan 0.000 0.476 132 V N 6.278 126.016 119.914 -0.294 0.000 2.769 132 V HA 0.651 4.770 4.120 -0.000 0.000 0.312 132 V C -1.071 174.850 176.094 -0.288 0.000 1.058 132 V CA -0.687 61.490 62.300 -0.206 0.000 0.952 132 V CB 2.204 33.939 31.823 -0.145 0.000 1.019 132 V HN 0.498 nan 8.190 nan 0.000 0.445 133 L N 4.287 125.400 121.223 -0.183 0.000 2.346 133 L HA 0.936 5.276 4.340 -0.000 0.000 0.276 133 L C 0.951 177.668 176.870 -0.255 0.000 1.006 133 L CA 1.203 55.913 54.840 -0.218 0.000 0.817 133 L CB 1.424 43.460 42.059 -0.038 0.000 1.272 133 L HN 1.270 nan 8.230 nan 0.000 0.421 134 G N 1.392 109.853 108.800 -0.565 0.000 2.195 134 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.246 134 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.246 134 G C 0.204 174.887 174.900 -0.361 0.000 0.984 134 G CA -0.102 44.605 45.100 -0.654 0.000 0.633 134 G HN 0.475 nan 8.290 nan 0.000 0.525 135 Q N -0.690 118.851 119.800 -0.431 0.000 2.565 135 Q HA 0.561 4.901 4.340 -0.000 0.000 0.294 135 Q C -1.484 174.271 176.000 -0.408 0.000 1.005 135 Q CA -0.754 54.706 55.803 -0.571 0.000 0.771 135 Q CB 1.635 29.505 28.738 -1.448 0.000 1.486 135 Q HN 0.235 nan 8.270 nan 0.000 0.422 136 E N 1.751 121.802 120.200 -0.248 0.000 2.155 136 E HA 0.242 4.592 4.350 -0.000 0.000 0.264 136 E C -1.097 175.536 176.600 0.055 0.000 0.886 136 E CA -0.320 56.041 56.400 -0.064 0.000 0.752 136 E CB 1.108 30.833 29.700 0.042 0.000 1.133 136 E HN 0.454 nan 8.360 nan 0.000 0.414 137 Q N 2.409 122.255 119.800 0.076 0.000 2.352 137 Q HA 0.126 4.466 4.340 -0.000 0.000 0.260 137 Q C -0.280 175.768 176.000 0.080 0.000 0.976 137 Q CA 0.161 56.075 55.803 0.185 0.000 0.881 137 Q CB 0.880 29.692 28.738 0.122 0.000 1.235 137 Q HN 0.340 nan 8.270 nan 0.000 0.419 138 D N -0.053 120.388 120.400 0.069 0.000 2.527 138 D HA 0.104 4.744 4.640 -0.000 0.000 0.224 138 D C -0.438 175.872 176.300 0.016 0.000 1.217 138 D CA 0.291 54.304 54.000 0.022 0.000 0.819 138 D CB 0.735 41.544 40.800 0.015 0.000 1.061 138 D HN 0.478 nan 8.370 nan 0.000 0.515 139 S N -1.194 114.520 115.700 0.023 0.000 2.776 139 S HA 0.299 4.769 4.470 -0.000 0.000 0.292 139 S C -0.972 173.683 174.600 0.092 0.000 1.187 139 S CA -0.805 57.415 58.200 0.035 0.000 0.834 139 S CB 1.178 64.370 63.200 -0.014 0.000 1.199 139 S HN -0.069 nan 8.310 nan 0.000 0.514 140 Y N 1.979 122.251 120.300 -0.047 0.000 2.576 140 Y HA 0.442 4.992 4.550 -0.000 0.000 0.348 140 Y C 1.478 177.344 175.900 -0.057 0.000 1.212 140 Y CA 0.389 58.462 58.100 -0.045 0.000 1.683 140 Y CB -0.727 37.708 38.460 -0.042 0.000 1.484 140 Y HN 1.396 nan 8.280 nan 0.000 0.477 141 G N 2.616 111.310 108.800 -0.178 0.000 2.176 141 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.253 141 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.253 141 G C 0.416 175.195 174.900 -0.201 0.000 0.979 141 G CA 0.100 45.079 45.100 -0.201 0.000 0.641 141 G HN 1.203 nan 8.290 nan 0.000 0.530 142 G N -1.658 106.992 108.800 -0.250 0.000 3.085 142 G HA2 0.626 4.586 3.960 -0.000 0.000 0.264 142 G HA3 0.626 4.586 3.960 -0.000 0.000 0.264 142 G C 0.086 174.689 174.900 -0.495 0.000 1.206 142 G CA 0.217 44.940 45.100 -0.628 0.000 0.809 142 G HN 0.826 nan 8.290 nan 0.000 0.592 143 K N 0.061 120.180 120.400 -0.469 0.000 3.689 143 K HA -0.144 4.176 4.320 -0.000 0.000 0.276 143 K C -0.769 175.818 176.600 -0.023 0.000 0.932 143 K CA 0.339 56.503 56.287 -0.206 0.000 0.758 143 K CB -1.104 31.344 32.500 -0.088 0.000 1.500 143 K HN 0.197 nan 8.250 nan 0.000 0.448 144 F N 0.735 120.648 119.950 -0.062 0.000 2.429 144 F HA 0.176 4.703 4.527 -0.000 0.000 0.348 144 F C 1.233 177.021 175.800 -0.020 0.000 1.109 144 F CA -0.982 56.984 58.000 -0.056 0.000 1.232 144 F CB 0.497 39.451 39.000 -0.077 0.000 1.157 144 F HN 0.064 nan 8.300 nan 0.000 0.564 145 D N 2.682 123.199 120.400 0.196 0.000 2.440 145 D HA 0.153 4.793 4.640 -0.000 0.000 0.239 145 D C 1.193 177.551 176.300 0.098 0.000 1.084 145 D CA -0.376 53.695 54.000 0.117 0.000 0.843 145 D CB 1.153 42.005 40.800 0.087 0.000 1.097 145 D HN 0.617 nan 8.370 nan 0.000 0.531 146 R N 2.012 122.565 120.500 0.089 0.000 2.133 146 R HA -0.173 4.167 4.340 -0.000 0.000 0.247 146 R C 1.390 177.726 176.300 0.060 0.000 1.151 146 R CA 2.066 58.208 56.100 0.070 0.000 0.971 146 R CB 0.017 30.355 30.300 0.063 0.000 0.866 146 R HN 0.368 nan 8.270 nan 0.000 0.447 147 S N -0.644 115.096 115.700 0.066 0.000 2.607 147 S HA -0.021 4.449 4.470 -0.000 0.000 0.224 147 S C 1.156 175.813 174.600 0.096 0.000 0.969 147 S CA 0.363 58.604 58.200 0.068 0.000 0.927 147 S CB 0.340 63.578 63.200 0.064 0.000 0.772 147 S HN 0.485 nan 8.310 nan 0.000 0.533 148 Q N 1.359 121.225 119.800 0.109 0.000 2.189 148 Q HA 0.197 4.537 4.340 -0.000 0.000 0.223 148 Q C -0.088 175.986 176.000 0.124 0.000 0.828 148 Q CA -0.148 55.751 55.803 0.160 0.000 0.967 148 Q CB 0.902 29.771 28.738 0.218 0.000 1.139 148 Q HN 0.669 nan 8.270 nan 0.000 0.497 149 S N 0.427 116.162 115.700 0.059 0.000 2.549 149 S HA 0.163 4.633 4.470 -0.000 0.000 0.286 149 S C -0.369 174.227 174.600 -0.006 0.000 1.314 149 S CA -0.577 57.623 58.200 0.000 0.000 1.062 149 S CB 0.405 63.596 63.200 -0.014 0.000 0.865 149 S HN 0.249 nan 8.310 nan 0.000 0.498 150 F N 3.859 123.653 119.950 -0.259 0.000 2.408 150 F HA 0.583 5.110 4.527 -0.000 0.000 0.344 150 F C -0.290 175.274 175.800 -0.393 0.000 1.112 150 F CA -0.953 56.796 58.000 -0.418 0.000 1.096 150 F CB 1.251 39.966 39.000 -0.475 0.000 1.129 150 F HN 0.614 nan 8.300 nan 0.000 0.486 151 V N 7.039 126.354 119.914 -0.998 0.000 2.443 151 V HA 0.995 5.114 4.120 -0.000 0.000 0.293 151 V C -0.451 175.046 176.094 -0.995 0.000 1.021 151 V CA 0.625 62.516 62.300 -0.681 0.000 0.848 151 V CB 0.647 32.270 31.823 -0.333 0.000 0.998 151 V HN 1.355 nan 8.190 nan 0.000 0.424 152 G N 5.254 113.656 108.800 -0.664 0.000 2.441 152 G HA2 0.262 4.222 3.960 -0.000 0.000 0.222 152 G HA3 0.262 4.222 3.960 -0.000 0.000 0.222 152 G C -1.264 173.735 174.900 0.165 0.000 1.254 152 G CA -0.271 44.561 45.100 -0.446 0.000 0.959 152 G HN 0.817 nan 8.290 nan 0.000 0.474 153 E N -0.513 119.931 120.200 0.407 0.000 2.288 153 E HA 0.704 5.054 4.350 -0.000 0.000 0.268 153 E C -0.982 176.098 176.600 0.799 0.000 0.885 153 E CA -0.705 56.094 56.400 0.665 0.000 0.767 153 E CB 2.796 32.899 29.700 0.672 0.000 1.220 153 E HN 0.421 nan 8.360 nan 0.000 0.427 154 I N 1.244 122.229 120.570 0.691 0.000 2.582 154 I HA 0.633 4.803 4.170 -0.000 0.000 0.292 154 I C -0.011 176.262 176.117 0.261 0.000 1.066 154 I CA -0.667 60.913 61.300 0.467 0.000 1.053 154 I CB 2.229 40.410 38.000 0.301 0.000 1.241 154 I HN 0.672 nan 8.210 nan 0.000 0.421 155 G N 2.073 110.868 108.800 -0.009 0.000 2.687 155 G HA2 0.454 4.414 3.960 -0.000 0.000 0.291 155 G HA3 0.454 4.414 3.960 -0.000 0.000 0.291 155 G C -1.192 173.169 174.900 -0.899 0.000 1.420 155 G CA -0.482 44.285 45.100 -0.554 0.000 0.796 155 G HN 0.544 nan 8.290 nan 0.000 0.485 156 D N -1.005 118.493 120.400 -1.504 0.000 2.702 156 D HA -0.141 4.499 4.640 -0.000 0.000 0.233 156 D C 0.287 176.312 176.300 -0.458 0.000 1.164 156 D CA 0.513 54.004 54.000 -0.848 0.000 0.638 156 D CB -0.598 40.139 40.800 -0.106 0.000 1.041 156 D HN 0.301 nan 8.370 nan 0.000 0.422 157 L N 0.635 121.364 121.223 -0.822 0.000 2.331 157 L HA 0.416 4.756 4.340 -0.000 0.000 0.278 157 L C -0.629 176.069 176.870 -0.287 0.000 1.106 157 L CA -0.233 54.494 54.840 -0.189 0.000 0.824 157 L CB -0.026 42.016 42.059 -0.029 0.000 1.142 157 L HN 0.101 nan 8.230 nan 0.000 0.443 158 Y N 5.076 125.389 120.300 0.020 0.000 2.513 158 Y HA 0.578 5.128 4.550 -0.000 0.000 0.340 158 Y C -0.172 175.527 175.900 -0.336 0.000 1.055 158 Y CA -0.663 57.271 58.100 -0.277 0.000 1.020 158 Y CB 1.977 40.087 38.460 -0.584 0.000 1.301 158 Y HN 0.592 nan 8.280 nan 0.000 0.453 159 M N 3.727 123.144 119.600 -0.305 0.000 2.224 159 M HA 0.405 4.885 4.480 -0.000 0.000 0.281 159 M C -2.146 174.119 176.300 -0.058 0.000 1.025 159 M CA -0.256 55.026 55.300 -0.029 0.000 0.954 159 M CB 1.669 34.318 32.600 0.083 0.000 1.639 159 M HN 0.702 nan 8.290 nan 0.000 0.461 160 W N 2.696 124.115 121.300 0.199 0.000 2.497 160 W HA 0.295 4.955 4.660 -0.000 0.000 0.359 160 W C 0.448 177.085 176.519 0.197 0.000 1.131 160 W CA -0.358 57.089 57.345 0.169 0.000 1.280 160 W CB 1.158 30.690 29.460 0.120 0.000 1.319 160 W HN 0.683 nan 8.180 nan 0.000 0.626 161 D N -0.814 119.827 120.400 0.402 0.000 2.340 161 D HA -0.022 4.618 4.640 -0.000 0.000 0.217 161 D C 0.473 176.936 176.300 0.272 0.000 1.081 161 D CA 0.095 54.288 54.000 0.322 0.000 0.842 161 D CB -0.062 40.883 40.800 0.242 0.000 0.934 161 D HN 0.114 nan 8.370 nan 0.000 0.511 162 S N -1.216 114.635 115.700 0.252 0.000 2.715 162 S HA 0.610 5.080 4.470 -0.000 0.000 0.307 162 S C -0.338 174.290 174.600 0.047 0.000 1.119 162 S CA -0.914 57.357 58.200 0.119 0.000 0.937 162 S CB 1.863 65.105 63.200 0.069 0.000 1.150 162 S HN -0.101 nan 8.310 nan 0.000 0.521 163 V N 2.344 122.231 119.914 -0.045 0.000 2.320 163 V HA 0.297 4.417 4.120 -0.000 0.000 0.265 163 V C -0.452 175.541 176.094 -0.169 0.000 1.048 163 V CA -0.557 61.674 62.300 -0.116 0.000 0.865 163 V CB 0.056 31.798 31.823 -0.134 0.000 1.043 163 V HN 0.689 nan 8.190 nan 0.000 0.474 164 L N 9.587 130.654 121.223 -0.261 0.000 2.485 164 L HA 0.255 4.595 4.340 -0.000 0.000 0.275 164 L C -1.499 175.183 176.870 -0.313 0.000 1.207 164 L CA -0.471 54.148 54.840 -0.368 0.000 0.855 164 L CB 0.167 41.866 42.059 -0.601 0.000 1.114 164 L HN 0.430 nan 8.230 nan 0.000 0.485 165 P HA 0.256 nan 4.420 nan 0.000 0.279 165 P C -2.381 174.729 177.300 -0.317 0.000 1.252 165 P CA -1.714 61.252 63.100 -0.222 0.000 0.811 165 P CB 0.510 32.113 31.700 -0.161 0.000 1.035 166 P HA -0.251 nan 4.420 nan 0.000 0.217 166 P C 1.211 178.300 177.300 -0.352 0.000 1.158 166 P CA 1.912 64.777 63.100 -0.392 0.000 0.887 166 P CB -0.063 31.601 31.700 -0.060 0.000 0.792 167 E N -0.918 119.156 120.200 -0.210 0.000 2.085 167 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 167 E C 1.738 178.213 176.600 -0.209 0.000 0.994 167 E CA 1.301 57.602 56.400 -0.165 0.000 0.801 167 E CB -1.230 28.400 29.700 -0.117 0.000 0.743 167 E HN 0.307 nan 8.360 nan 0.000 0.453 168 N N 0.180 118.719 118.700 -0.268 0.000 2.331 168 N HA -0.059 4.681 4.740 -0.000 0.000 0.180 168 N C 1.510 176.802 175.510 -0.363 0.000 1.019 168 N CA 0.650 53.513 53.050 -0.311 0.000 0.881 168 N CB -0.016 38.240 38.487 -0.385 0.000 0.972 168 N HN 0.156 nan 8.380 nan 0.000 0.435 169 I N 0.853 121.151 120.570 -0.454 0.000 2.193 169 I HA -0.147 4.023 4.170 -0.000 0.000 0.240 169 I C 2.097 178.072 176.117 -0.237 0.000 1.084 169 I CA 0.767 61.781 61.300 -0.478 0.000 1.365 169 I CB -0.952 36.463 38.000 -0.974 0.000 1.064 169 I HN 0.076 nan 8.210 nan 0.000 0.410 170 L N 0.185 121.268 121.223 -0.232 0.000 2.127 170 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 170 L C 2.663 179.528 176.870 -0.008 0.000 1.089 170 L CA 1.002 55.821 54.840 -0.035 0.000 0.757 170 L CB -0.512 41.532 42.059 -0.026 0.000 0.899 170 L HN 0.162 nan 8.230 nan 0.000 0.434 171 S N -0.359 115.293 115.700 -0.080 0.000 2.355 171 S HA -0.152 4.318 4.470 -0.000 0.000 0.222 171 S C 2.224 176.780 174.600 -0.073 0.000 1.031 171 S CA 1.169 59.322 58.200 -0.078 0.000 0.993 171 S CB -0.259 62.885 63.200 -0.093 0.000 0.859 171 S HN 0.507 nan 8.310 nan 0.000 0.453 172 A N 0.455 123.245 122.820 -0.051 0.000 1.940 172 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 172 A C 1.977 179.534 177.584 -0.045 0.000 1.176 172 A CA 1.749 53.797 52.037 0.017 0.000 0.631 172 A CB -0.933 18.156 19.000 0.149 0.000 0.814 172 A HN 0.615 nan 8.150 nan 0.000 0.446 173 Y N 0.560 120.683 120.300 -0.295 0.000 2.242 173 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 173 Y C 2.159 177.822 175.900 -0.396 0.000 1.137 173 Y CA 2.110 59.766 58.100 -0.740 0.000 1.181 173 Y CB -0.464 37.749 38.460 -0.412 0.000 0.989 173 Y HN 0.445 nan 8.280 nan 0.000 0.527 174 Q N -0.530 119.054 119.800 -0.359 0.000 2.482 174 Q HA 0.168 4.508 4.340 -0.000 0.000 0.209 174 Q C 1.339 177.191 176.000 -0.245 0.000 0.961 174 Q CA 0.670 56.262 55.803 -0.352 0.000 0.945 174 Q CB 0.147 28.777 28.738 -0.180 0.000 1.012 174 Q HN 0.695 nan 8.270 nan 0.000 0.515 175 G N 0.830 109.511 108.800 -0.198 0.000 2.159 175 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.227 175 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.227 175 G C 0.388 175.248 174.900 -0.067 0.000 0.986 175 G CA 0.325 45.355 45.100 -0.115 0.000 0.651 175 G HN 0.358 nan 8.290 nan 0.000 0.523 176 T N -0.278 114.233 114.554 -0.073 0.000 3.514 176 T HA 0.624 4.974 4.350 -0.000 0.000 0.259 176 T C -1.890 172.774 174.700 -0.059 0.000 1.466 176 T CA -0.954 61.116 62.100 -0.050 0.000 1.562 176 T CB 2.297 71.139 68.868 -0.043 0.000 0.924 176 T HN 0.316 nan 8.240 nan 0.000 0.678 177 P HA 0.293 nan 4.420 nan 0.000 0.272 177 P C -0.192 177.106 177.300 -0.003 0.000 1.230 177 P CA -0.634 62.409 63.100 -0.095 0.000 0.788 177 P CB 0.981 32.448 31.700 -0.388 0.000 0.949 178 L N 3.765 125.066 121.223 0.130 0.000 2.436 178 L HA 0.314 4.654 4.340 -0.000 0.000 0.265 178 L C -1.939 175.160 176.870 0.382 0.000 1.168 178 L CA -1.577 53.387 54.840 0.208 0.000 0.815 178 L CB -0.729 41.419 42.059 0.148 0.000 1.109 178 L HN 0.309 nan 8.230 nan 0.000 0.462 179 P HA 0.151 nan 4.420 nan 0.000 0.267 179 P C -1.123 176.306 177.300 0.215 0.000 1.209 179 P CA -0.090 63.136 63.100 0.210 0.000 0.763 179 P CB 0.647 32.439 31.700 0.153 0.000 0.816 180 A N 3.428 126.209 122.820 -0.066 0.000 2.302 180 A HA 0.341 4.661 4.320 -0.000 0.000 0.285 180 A C 0.922 178.419 177.584 -0.146 0.000 1.105 180 A CA -0.336 51.389 52.037 -0.521 0.000 0.816 180 A CB 0.198 18.744 19.000 -0.757 0.000 1.067 180 A HN 0.653 nan 8.150 nan 0.000 0.489 181 N N 0.515 119.163 118.700 -0.086 0.000 2.227 181 N HA 0.093 4.833 4.740 -0.000 0.000 0.196 181 N C 0.592 176.121 175.510 0.033 0.000 1.142 181 N CA 0.539 53.604 53.050 0.025 0.000 0.887 181 N CB -0.022 38.525 38.487 0.099 0.000 1.022 181 N HN 0.517 nan 8.380 nan 0.000 0.500 182 I N -1.008 119.576 120.570 0.024 0.000 3.172 182 I HA 0.218 4.388 4.170 -0.000 0.000 0.278 182 I C -0.500 175.649 176.117 0.053 0.000 1.174 182 I CA 0.306 61.648 61.300 0.069 0.000 1.445 182 I CB 0.360 38.435 38.000 0.125 0.000 1.175 182 I HN 0.002 nan 8.210 nan 0.000 0.447 183 L N 0.804 122.030 121.223 0.004 0.000 2.543 183 L HA 0.454 4.793 4.340 -0.000 0.000 0.265 183 L C -1.396 175.437 176.870 -0.063 0.000 0.945 183 L CA -0.268 54.585 54.840 0.022 0.000 0.869 183 L CB 1.800 43.920 42.059 0.102 0.000 1.294 183 L HN -0.082 nan 8.230 nan 0.000 0.405 184 D N 2.018 122.388 120.400 -0.050 0.000 2.757 184 D HA 0.101 4.741 4.640 -0.000 0.000 0.249 184 D C 0.269 176.496 176.300 -0.122 0.000 1.168 184 D CA -0.401 53.540 54.000 -0.098 0.000 0.870 184 D CB 1.557 42.369 40.800 0.019 0.000 1.411 184 D HN 0.633 nan 8.370 nan 0.000 0.525 185 W N 3.277 124.164 121.300 -0.688 0.000 2.374 185 W HA -0.130 4.530 4.660 -0.000 0.000 0.288 185 W C 0.974 177.390 176.519 -0.171 0.000 1.218 185 W CA 0.741 57.806 57.345 -0.467 0.000 1.245 185 W CB 0.512 29.567 29.460 -0.674 0.000 1.126 185 W HN 0.568 nan 8.180 nan 0.000 0.545 186 Q N -0.494 119.326 119.800 0.033 0.000 2.365 186 Q HA 0.159 4.499 4.340 -0.000 0.000 0.203 186 Q C 0.379 176.406 176.000 0.046 0.000 0.929 186 Q CA 0.377 56.211 55.803 0.051 0.000 0.948 186 Q CB 0.355 29.192 28.738 0.166 0.000 1.043 186 Q HN 0.112 nan 8.270 nan 0.000 0.505 187 A N 0.863 123.688 122.820 0.007 0.000 3.346 187 A HA 0.268 4.588 4.320 -0.000 0.000 0.222 187 A C -1.169 176.417 177.584 0.004 0.000 1.138 187 A CA -0.584 51.490 52.037 0.060 0.000 1.074 187 A CB -0.021 18.951 19.000 -0.047 0.000 1.347 187 A HN 0.208 nan 8.150 nan 0.000 0.751 188 L N 0.616 121.832 121.223 -0.013 0.000 2.350 188 L HA 0.590 4.930 4.340 -0.000 0.000 0.275 188 L C -0.018 176.925 176.870 0.122 0.000 1.099 188 L CA -0.052 54.811 54.840 0.037 0.000 0.808 188 L CB 1.035 43.056 42.059 -0.062 0.000 1.149 188 L HN 0.410 nan 8.230 nan 0.000 0.442 189 N N 3.146 121.915 118.700 0.115 0.000 2.706 189 N HA 0.292 5.032 4.740 -0.000 0.000 0.240 189 N C -1.420 174.148 175.510 0.097 0.000 1.039 189 N CA -0.334 52.740 53.050 0.040 0.000 0.888 189 N CB 0.189 38.681 38.487 0.009 0.000 1.128 189 N HN 0.466 nan 8.380 nan 0.000 0.512 190 Y N -0.468 119.836 120.300 0.007 0.000 2.675 190 Y HA 0.752 5.302 4.550 -0.000 0.000 0.328 190 Y C -0.379 175.504 175.900 -0.029 0.000 1.092 190 Y CA -1.104 56.998 58.100 0.003 0.000 1.190 190 Y CB 1.266 39.765 38.460 0.066 0.000 1.350 190 Y HN 0.121 nan 8.280 nan 0.000 0.525 191 E N 1.714 121.993 120.200 0.132 0.000 2.649 191 E HA 0.296 4.646 4.350 -0.000 0.000 0.310 191 E C -1.507 175.095 176.600 0.003 0.000 1.036 191 E CA -0.267 56.136 56.400 0.005 0.000 0.772 191 E CB 1.063 30.738 29.700 -0.041 0.000 1.513 191 E HN 0.776 nan 8.360 nan 0.000 0.384 192 I N 3.258 123.862 120.570 0.057 0.000 2.710 192 I HA 0.051 4.221 4.170 -0.000 0.000 0.286 192 I C 0.469 176.509 176.117 -0.127 0.000 1.181 192 I CA 0.746 62.008 61.300 -0.064 0.000 1.430 192 I CB 0.349 38.359 38.000 0.016 0.000 1.367 192 I HN 0.203 nan 8.210 nan 0.000 0.577 193 R N 4.741 125.093 120.500 -0.248 0.000 2.510 193 R HA 0.573 4.913 4.340 -0.000 0.000 0.294 193 R C -0.096 176.097 176.300 -0.180 0.000 1.056 193 R CA -0.459 55.488 56.100 -0.255 0.000 0.918 193 R CB 1.901 31.925 30.300 -0.459 0.000 1.187 193 R HN 0.949 nan 8.270 nan 0.000 0.437 194 G N 1.818 110.598 108.800 -0.033 0.000 2.548 194 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.208 194 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.208 194 G C -1.646 173.329 174.900 0.125 0.000 1.308 194 G CA -0.675 44.464 45.100 0.064 0.000 0.924 194 G HN 0.471 nan 8.290 nan 0.000 0.540 195 Y N 1.256 121.559 120.300 0.005 0.000 2.600 195 Y HA 0.555 5.105 4.550 -0.000 0.000 0.351 195 Y C 0.404 176.282 175.900 -0.036 0.000 1.042 195 Y CA -0.953 57.144 58.100 -0.005 0.000 1.333 195 Y CB 0.388 38.859 38.460 0.018 0.000 1.172 195 Y HN 1.393 nan 8.280 nan 0.000 0.517 196 V N 7.810 127.731 119.914 0.012 0.000 2.610 196 V HA 0.510 4.630 4.120 -0.000 0.000 0.298 196 V C -1.552 174.472 176.094 -0.116 0.000 1.067 196 V CA -0.779 61.366 62.300 -0.257 0.000 0.894 196 V CB 1.252 32.771 31.823 -0.506 0.000 1.015 196 V HN 0.428 nan 8.190 nan 0.000 0.432 197 I N 6.432 126.930 120.570 -0.121 0.000 2.566 197 I HA 0.531 4.701 4.170 -0.000 0.000 0.303 197 I C 0.222 176.353 176.117 0.023 0.000 0.983 197 I CA -0.788 60.513 61.300 0.001 0.000 1.235 197 I CB 1.758 39.770 38.000 0.021 0.000 1.386 197 I HN 0.565 nan 8.210 nan 0.000 0.494 198 I N 4.827 125.423 120.570 0.044 0.000 2.404 198 I HA 0.357 4.527 4.170 -0.000 0.000 0.293 198 I C 0.074 176.196 176.117 0.008 0.000 0.992 198 I CA -0.600 60.706 61.300 0.010 0.000 1.149 198 I CB 1.285 39.267 38.000 -0.030 0.000 1.315 198 I HN 0.398 nan 8.210 nan 0.000 0.446 199 K N 6.532 126.938 120.400 0.010 0.000 2.495 199 K HA 0.581 4.901 4.320 -0.000 0.000 0.268 199 K C -2.753 173.851 176.600 0.008 0.000 1.008 199 K CA -1.709 54.592 56.287 0.023 0.000 0.882 199 K CB 2.400 34.934 32.500 0.057 0.000 1.443 199 K HN 0.189 nan 8.250 nan 0.000 0.447 200 P HA 0.146 nan 4.420 nan 0.000 0.277 200 P C -0.345 176.921 177.300 -0.056 0.000 1.240 200 P CA -0.640 62.446 63.100 -0.023 0.000 0.798 200 P CB 0.630 32.320 31.700 -0.016 0.000 0.979 201 L N 4.168 125.310 121.223 -0.134 0.000 2.385 201 L HA 0.049 4.389 4.340 -0.000 0.000 0.285 201 L C 1.078 177.772 176.870 -0.293 0.000 1.125 201 L CA 0.205 54.842 54.840 -0.340 0.000 0.890 201 L CB -0.384 41.425 42.059 -0.416 0.000 1.251 201 L HN 0.220 nan 8.230 nan 0.000 0.445 202 V N 2.841 122.635 119.914 -0.201 0.000 3.354 202 V HA 0.046 4.166 4.120 -0.000 0.000 0.258 202 V C 1.121 177.245 176.094 0.049 0.000 1.159 202 V CA 0.392 62.673 62.300 -0.031 0.000 1.125 202 V CB -0.621 31.256 31.823 0.091 0.000 0.774 202 V HN 0.885 nan 8.190 nan 0.000 0.464 203 W N 0.025 121.347 121.300 0.035 0.000 3.325 203 W HA 0.701 5.361 4.660 -0.000 0.000 0.370 203 W C -0.282 176.196 176.519 -0.068 0.000 1.169 203 W CA -0.431 56.896 57.345 -0.029 0.000 1.874 203 W CB -0.618 28.786 29.460 -0.094 0.000 1.076 203 W HN 0.103 nan 8.180 nan 0.000 0.684 204 V N 0.000 119.897 119.914 -0.029 0.000 2.409 204 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 204 V CA 0.000 62.276 62.300 -0.041 0.000 1.235 204 V CB 0.000 31.711 31.823 -0.187 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556