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 3evo_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DNCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI RENLIHASDS EDSAVDEISI WFP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.902 176.870 0.052 0.000 1.165 1 L CA 0.000 54.871 54.840 0.051 0.000 0.813 1 L CB 0.000 42.090 42.059 0.051 0.000 0.961 2 Q N 1.059 120.899 119.800 0.067 0.000 2.413 2 Q HA 0.589 4.928 4.340 -0.002 0.000 0.276 2 Q C -1.302 174.732 176.000 0.057 0.000 1.099 2 Q CA -0.755 55.081 55.803 0.055 0.000 0.814 2 Q CB 2.706 31.473 28.738 0.048 0.000 1.379 2 Q HN 0.132 nan 8.270 nan 0.000 0.436 3 R N 0.453 120.979 120.500 0.043 0.000 2.562 3 R HA 0.583 4.922 4.340 -0.002 0.000 0.298 3 R C -0.796 175.526 176.300 0.036 0.000 0.961 3 R CA -0.420 55.704 56.100 0.039 0.000 0.881 3 R CB 2.243 32.559 30.300 0.026 0.000 1.159 3 R HN 0.443 nan 8.270 nan 0.000 0.450 4 T N 2.141 116.716 114.554 0.036 0.000 2.916 4 T HA 0.374 4.723 4.350 -0.002 0.000 0.292 4 T C -1.391 173.357 174.700 0.081 0.000 1.055 4 T CA -0.692 61.435 62.100 0.044 0.000 1.009 4 T CB 1.204 70.065 68.868 -0.011 0.000 1.118 4 T HN 0.215 nan 8.240 nan 0.000 0.497 5 L N 5.069 126.363 121.223 0.118 0.000 2.272 5 L HA 0.691 5.030 4.340 -0.002 0.000 0.289 5 L C -1.160 175.807 176.870 0.163 0.000 1.032 5 L CA -0.439 54.491 54.840 0.151 0.000 0.810 5 L CB 0.964 43.153 42.059 0.217 0.000 1.205 5 L HN 0.460 nan 8.230 nan 0.000 0.422 6 V N 6.392 126.378 119.914 0.120 0.000 2.513 6 V HA 0.485 4.604 4.120 -0.002 0.000 0.299 6 V C 0.080 176.163 176.094 -0.018 0.000 1.035 6 V CA -0.655 61.716 62.300 0.118 0.000 0.889 6 V CB 2.206 34.166 31.823 0.228 0.000 0.988 6 V HN 0.610 nan 8.190 nan 0.000 0.440 7 L N 5.206 126.409 121.223 -0.035 0.000 2.322 7 L HA 0.569 4.908 4.340 -0.002 0.000 0.281 7 L C -0.712 176.142 176.870 -0.027 0.000 1.014 7 L CA -0.719 54.003 54.840 -0.196 0.000 0.815 7 L CB 1.812 43.612 42.059 -0.431 0.000 1.247 7 L HN 0.371 nan 8.230 nan 0.000 0.421 8 I N 3.341 123.918 120.570 0.012 0.000 2.312 8 I HA 0.252 4.421 4.170 -0.002 0.000 0.291 8 I C 0.449 176.653 176.117 0.145 0.000 1.031 8 I CA -0.237 61.110 61.300 0.079 0.000 1.293 8 I CB 0.827 38.874 38.000 0.079 0.000 1.403 8 I HN 0.604 nan 8.210 nan 0.000 0.484 9 K N 7.526 128.003 120.400 0.127 0.000 2.098 9 K HA 0.304 4.624 4.320 -0.002 0.000 0.244 9 K C -1.542 175.173 176.600 0.193 0.000 1.014 9 K CA -1.368 54.979 56.287 0.099 0.000 0.917 9 K CB 0.543 33.140 32.500 0.162 0.000 1.072 9 K HN 0.175 nan 8.250 nan 0.000 0.477 10 P HA -0.181 nan 4.420 nan 0.000 0.220 10 P C 0.353 177.813 177.300 0.266 0.000 1.148 10 P CA 1.228 64.365 63.100 0.062 0.000 0.803 10 P CB 0.090 31.613 31.700 -0.295 0.000 0.782 11 D N -0.246 120.369 120.400 0.358 0.000 2.219 11 D HA -0.118 4.521 4.640 -0.002 0.000 0.205 11 D C 1.748 178.167 176.300 0.199 0.000 0.970 11 D CA 1.295 55.493 54.000 0.329 0.000 0.851 11 D CB -1.090 39.914 40.800 0.340 0.000 0.943 11 D HN 0.101 nan 8.370 nan 0.000 0.488 12 A N 0.111 123.027 122.820 0.161 0.000 1.933 12 A HA -0.045 4.274 4.320 -0.002 0.000 0.218 12 A C 2.009 179.543 177.584 -0.084 0.000 1.175 12 A CA 0.856 52.889 52.037 -0.008 0.000 0.628 12 A CB -0.989 17.940 19.000 -0.118 0.000 0.814 12 A HN 0.196 nan 8.150 nan 0.000 0.444 13 F N -0.249 119.747 119.950 0.077 0.000 2.146 13 F HA -0.064 4.462 4.527 -0.001 0.000 0.298 13 F C 2.356 178.199 175.800 0.071 0.000 1.096 13 F CA 1.513 59.562 58.000 0.081 0.000 1.275 13 F CB -0.451 38.605 39.000 0.092 0.000 1.008 13 F HN 0.267 nan 8.300 nan 0.000 0.480 14 E N 0.837 121.188 120.200 0.252 0.000 2.118 14 E HA -0.171 4.178 4.350 -0.002 0.000 0.195 14 E C 1.734 178.398 176.600 0.108 0.000 0.992 14 E CA 1.435 57.932 56.400 0.163 0.000 0.804 14 E CB -0.113 29.679 29.700 0.153 0.000 0.741 14 E HN 0.263 nan 8.360 nan 0.000 0.458 15 R N -0.605 119.948 120.500 0.087 0.000 2.359 15 R HA 0.250 4.589 4.340 -0.002 0.000 0.231 15 R C -0.134 176.181 176.300 0.024 0.000 0.913 15 R CA 0.609 56.738 56.100 0.049 0.000 1.075 15 R CB 0.351 30.675 30.300 0.041 0.000 1.087 15 R HN -0.052 nan 8.270 nan 0.000 0.515 16 S N 0.736 116.447 115.700 0.020 0.000 3.706 16 S HA -0.130 4.339 4.470 -0.002 0.000 0.363 16 S C 0.352 174.929 174.600 -0.038 0.000 0.999 16 S CA 0.442 58.638 58.200 -0.008 0.000 1.143 16 S CB -1.250 61.958 63.200 0.012 0.000 0.902 16 S HN 0.408 nan 8.310 nan 0.000 0.476 17 L N -0.582 120.599 121.223 -0.071 0.000 2.959 17 L HA 0.186 4.526 4.340 -0.002 0.000 0.259 17 L C 1.788 178.589 176.870 -0.114 0.000 1.185 17 L CA -0.090 54.709 54.840 -0.068 0.000 0.998 17 L CB 0.315 42.350 42.059 -0.040 0.000 1.337 17 L HN 0.320 nan 8.230 nan 0.000 0.555 18 V N 0.667 120.461 119.914 -0.200 0.000 2.261 18 V HA -0.306 3.813 4.120 -0.002 0.000 0.246 18 V C 2.706 178.735 176.094 -0.109 0.000 1.047 18 V CA 2.273 64.421 62.300 -0.253 0.000 1.015 18 V CB -0.581 30.993 31.823 -0.416 0.000 0.642 18 V HN 0.560 nan 8.190 nan 0.000 0.446 19 A N -0.149 122.628 122.820 -0.071 0.000 1.969 19 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 19 A C 2.170 179.744 177.584 -0.015 0.000 1.169 19 A CA 1.885 53.906 52.037 -0.026 0.000 0.635 19 A CB -0.491 18.500 19.000 -0.016 0.000 0.810 19 A HN 0.595 nan 8.150 nan 0.000 0.445 20 E N 0.537 120.722 120.200 -0.025 0.000 2.058 20 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 20 E C 1.633 178.226 176.600 -0.011 0.000 0.997 20 E CA 1.791 58.181 56.400 -0.016 0.000 0.801 20 E CB -0.413 29.275 29.700 -0.019 0.000 0.746 20 E HN 0.642 nan 8.360 nan 0.000 0.450 21 I N -0.189 120.371 120.570 -0.017 0.000 2.202 21 I HA -0.242 3.927 4.170 -0.002 0.000 0.242 21 I C 2.573 178.699 176.117 0.015 0.000 1.091 21 I CA 1.196 62.492 61.300 -0.006 0.000 1.368 21 I CB -0.283 37.711 38.000 -0.010 0.000 1.058 21 I HN 0.178 nan 8.210 nan 0.000 0.410 22 M N 0.334 119.954 119.600 0.034 0.000 2.159 22 M HA -0.133 4.346 4.480 -0.002 0.000 0.263 22 M C 2.331 178.671 176.300 0.066 0.000 1.063 22 M CA 1.944 57.296 55.300 0.088 0.000 1.110 22 M CB -0.804 31.856 32.600 0.100 0.000 1.374 22 M HN 0.400 nan 8.290 nan 0.000 0.411 23 G N 0.081 108.902 108.800 0.035 0.000 2.408 23 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.217 23 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.217 23 G C 1.616 176.525 174.900 0.016 0.000 1.150 23 G CA 0.446 45.562 45.100 0.026 0.000 0.776 23 G HN 0.379 nan 8.290 nan 0.000 0.542 24 R N -0.175 120.329 120.500 0.006 0.000 2.096 24 R HA 0.054 4.393 4.340 -0.002 0.000 0.235 24 R C 2.496 178.795 176.300 -0.002 0.000 1.127 24 R CA 1.101 57.200 56.100 -0.001 0.000 0.968 24 R CB -0.319 29.977 30.300 -0.007 0.000 0.861 24 R HN 0.394 nan 8.270 nan 0.000 0.440 25 I N 0.199 120.755 120.570 -0.024 0.000 2.286 25 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 25 I C 2.493 178.620 176.117 0.017 0.000 1.104 25 I CA 1.067 62.327 61.300 -0.066 0.000 1.397 25 I CB -0.265 37.527 38.000 -0.346 0.000 1.072 25 I HN 0.241 nan 8.210 nan 0.000 0.417 26 E N 1.660 121.883 120.200 0.038 0.000 2.077 26 E HA -0.248 4.101 4.350 -0.002 0.000 0.193 26 E C 2.014 178.625 176.600 0.019 0.000 0.989 26 E CA 1.300 57.739 56.400 0.065 0.000 0.800 26 E CB 0.124 29.869 29.700 0.074 0.000 0.746 26 E HN 0.388 nan 8.360 nan 0.000 0.452 27 K N 0.131 120.534 120.400 0.005 0.000 2.362 27 K HA -0.127 4.192 4.320 -0.002 0.000 0.200 27 K C 1.889 178.460 176.600 -0.048 0.000 1.046 27 K CA 0.819 57.096 56.287 -0.017 0.000 0.952 27 K CB 0.056 32.550 32.500 -0.011 0.000 0.753 27 K HN -0.128 nan 8.250 nan 0.000 0.466 28 K N 0.882 121.250 120.400 -0.053 0.000 2.487 28 K HA -0.036 4.283 4.320 -0.002 0.000 0.192 28 K C -0.006 176.392 176.600 -0.338 0.000 1.027 28 K CA 0.421 56.625 56.287 -0.137 0.000 1.054 28 K CB 0.066 32.557 32.500 -0.015 0.000 0.824 28 K HN 0.004 nan 8.250 nan 0.000 0.510 29 N N -1.305 117.260 118.700 -0.224 0.000 2.882 29 N HA -0.184 4.555 4.740 -0.002 0.000 0.249 29 N C -1.282 174.049 175.510 -0.297 0.000 1.079 29 N CA 0.489 53.400 53.050 -0.232 0.000 0.800 29 N CB -1.867 36.479 38.487 -0.235 0.000 1.124 29 N HN 0.179 nan 8.380 nan 0.000 0.557 30 F N 1.122 121.053 119.950 -0.030 0.000 2.399 30 F HA 0.282 4.809 4.527 -0.000 0.000 0.342 30 F C 1.339 177.210 175.800 0.119 0.000 1.106 30 F CA -0.218 57.785 58.000 0.004 0.000 1.196 30 F CB 0.830 39.751 39.000 -0.131 0.000 1.163 30 F HN -0.132 nan 8.300 nan 0.000 0.547 31 K N 3.996 124.616 120.400 0.368 0.000 2.183 31 K HA 0.459 4.779 4.320 -0.002 0.000 0.274 31 K C -0.704 176.055 176.600 0.265 0.000 1.009 31 K CA -0.519 55.918 56.287 0.249 0.000 0.888 31 K CB 0.711 33.297 32.500 0.143 0.000 1.078 31 K HN 0.583 nan 8.250 nan 0.000 0.459 32 I N 5.007 125.670 120.570 0.154 0.000 2.533 32 I HA -0.066 4.103 4.170 -0.002 0.000 0.284 32 I C 0.948 177.026 176.117 -0.064 0.000 1.109 32 I CA -0.242 61.023 61.300 -0.058 0.000 1.412 32 I CB 1.247 39.194 38.000 -0.088 0.000 1.396 32 I HN 0.559 nan 8.210 nan 0.000 0.543 33 V N 4.237 124.071 119.914 -0.134 0.000 2.788 33 V HA 0.092 4.211 4.120 -0.002 0.000 0.241 33 V C 0.557 176.535 176.094 -0.193 0.000 1.083 33 V CA 0.923 63.147 62.300 -0.127 0.000 1.103 33 V CB 0.475 32.223 31.823 -0.125 0.000 0.800 33 V HN 0.776 nan 8.190 nan 0.000 0.476 34 S N -0.130 115.379 115.700 -0.317 0.000 2.556 34 S HA 0.769 5.238 4.470 -0.002 0.000 0.271 34 S C -0.841 173.597 174.600 -0.270 0.000 1.135 34 S CA -0.376 57.592 58.200 -0.386 0.000 0.858 34 S CB 2.671 65.327 63.200 -0.907 0.000 1.114 34 S HN 0.266 nan 8.310 nan 0.000 0.468 35 M N 2.199 121.815 119.600 0.026 0.000 2.322 35 M HA 0.480 4.959 4.480 -0.002 0.000 0.285 35 M C -2.313 174.186 176.300 0.332 0.000 1.119 35 M CA -0.259 55.165 55.300 0.206 0.000 0.953 35 M CB 1.586 34.227 32.600 0.069 0.000 1.701 35 M HN 0.596 nan 8.290 nan 0.000 0.479 36 K N 3.419 124.050 120.400 0.386 0.000 2.378 36 K HA 0.526 4.845 4.320 -0.002 0.000 0.252 36 K C -1.720 174.955 176.600 0.126 0.000 0.931 36 K CA -0.596 55.763 56.287 0.120 0.000 0.794 36 K CB 2.688 35.104 32.500 -0.141 0.000 1.181 36 K HN 0.578 nan 8.250 nan 0.000 0.425 37 F N 2.284 122.160 119.950 -0.124 0.000 2.420 37 F HA 0.463 4.989 4.527 -0.002 0.000 0.342 37 F C -1.379 174.293 175.800 -0.213 0.000 1.113 37 F CA -0.523 57.457 58.000 -0.032 0.000 1.059 37 F CB 0.716 39.717 39.000 0.001 0.000 1.128 37 F HN 0.456 nan 8.300 nan 0.000 0.475 38 W N 5.267 126.053 121.300 -0.855 0.000 2.411 38 W HA 0.339 4.998 4.660 -0.002 0.000 0.317 38 W C 1.030 176.913 176.519 -1.060 0.000 1.030 38 W CA -0.556 56.390 57.345 -0.665 0.000 1.239 38 W CB 1.657 30.920 29.460 -0.328 0.000 1.304 38 W HN 0.637 nan 8.180 nan 0.000 0.437 39 S N 1.327 116.742 115.700 -0.475 0.000 2.382 39 S HA 0.002 4.471 4.470 -0.002 0.000 0.228 39 S C 0.441 174.904 174.600 -0.229 0.000 1.027 39 S CA 0.934 58.951 58.200 -0.305 0.000 0.991 39 S CB 0.033 63.235 63.200 0.004 0.000 0.823 39 S HN 0.359 nan 8.310 nan 0.000 0.469 40 K N 0.900 121.229 120.400 -0.118 0.000 2.565 40 K HA 0.582 4.901 4.320 -0.002 0.000 0.251 40 K C -1.269 175.315 176.600 -0.026 0.000 0.956 40 K CA -0.165 56.061 56.287 -0.101 0.000 0.809 40 K CB 2.008 34.463 32.500 -0.075 0.000 1.267 40 K HN 0.255 nan 8.250 nan 0.000 0.438 41 A N 3.972 126.728 122.820 -0.107 0.000 2.388 41 A HA 0.494 4.813 4.320 -0.002 0.000 0.257 41 A C -2.218 175.259 177.584 -0.178 0.000 1.095 41 A CA -1.028 50.889 52.037 -0.200 0.000 0.791 41 A CB -0.315 18.453 19.000 -0.386 0.000 1.029 41 A HN 0.278 nan 8.150 nan 0.000 0.489 42 P HA 0.098 nan 4.420 nan 0.000 0.268 42 P C 0.840 178.031 177.300 -0.182 0.000 1.204 42 P CA -0.190 62.823 63.100 -0.144 0.000 0.768 42 P CB 0.514 32.136 31.700 -0.130 0.000 0.842 43 R N 3.816 124.243 120.500 -0.123 0.000 2.105 43 R HA -0.226 4.113 4.340 -0.002 0.000 0.239 43 R C 1.858 178.095 176.300 -0.104 0.000 1.135 43 R CA 1.593 57.627 56.100 -0.109 0.000 0.967 43 R CB -0.399 29.857 30.300 -0.073 0.000 0.861 43 R HN 0.510 nan 8.270 nan 0.000 0.442 44 N N 0.533 119.174 118.700 -0.100 0.000 2.166 44 N HA -0.196 4.543 4.740 -0.002 0.000 0.186 44 N C 1.862 177.287 175.510 -0.141 0.000 1.019 44 N CA 1.093 54.093 53.050 -0.083 0.000 0.856 44 N CB 0.003 38.446 38.487 -0.074 0.000 0.993 44 N HN 0.212 nan 8.380 nan 0.000 0.426 45 L N 1.334 122.400 121.223 -0.262 0.000 2.046 45 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 45 L C 2.187 178.826 176.870 -0.385 0.000 1.077 45 L CA 1.085 55.651 54.840 -0.457 0.000 0.747 45 L CB -0.424 41.169 42.059 -0.776 0.000 0.896 45 L HN 0.140 nan 8.230 nan 0.000 0.432 46 I N -0.274 120.138 120.570 -0.263 0.000 2.179 46 I HA -0.271 3.899 4.170 -0.002 0.000 0.242 46 I C 2.464 178.636 176.117 0.092 0.000 1.088 46 I CA 1.403 62.664 61.300 -0.066 0.000 1.357 46 I CB -1.352 36.619 38.000 -0.048 0.000 1.051 46 I HN 0.414 nan 8.210 nan 0.000 0.409 47 E N 0.174 120.411 120.200 0.063 0.000 2.110 47 E HA -0.232 4.117 4.350 -0.002 0.000 0.193 47 E C 2.177 178.930 176.600 0.256 0.000 0.988 47 E CA 0.883 57.431 56.400 0.246 0.000 0.804 47 E CB -0.029 29.821 29.700 0.249 0.000 0.745 47 E HN 0.497 nan 8.360 nan 0.000 0.458 48 Q N -0.187 119.661 119.800 0.080 0.000 2.083 48 Q HA -0.160 4.179 4.340 -0.002 0.000 0.198 48 Q C 2.034 178.058 176.000 0.040 0.000 0.969 48 Q CA 1.383 57.206 55.803 0.033 0.000 0.838 48 Q CB -0.514 28.185 28.738 -0.065 0.000 0.900 48 Q HN 0.466 nan 8.270 nan 0.000 0.436 49 H N -0.541 118.463 119.070 -0.110 0.000 2.352 49 H HA -0.153 4.402 4.556 -0.002 0.000 0.299 49 H C 0.398 175.629 175.328 -0.162 0.000 1.097 49 H CA 1.619 57.566 56.048 -0.170 0.000 1.311 49 H CB -0.036 29.585 29.762 -0.235 0.000 1.377 49 H HN 0.214 nan 8.280 nan 0.000 0.504 50 Y N 0.926 121.376 120.300 0.251 0.000 2.746 50 Y HA 0.105 4.655 4.550 -0.002 0.000 0.312 50 Y C 1.650 177.826 175.900 0.459 0.000 1.117 50 Y CA -0.432 57.888 58.100 0.367 0.000 1.324 50 Y CB 0.232 38.898 38.460 0.344 0.000 1.173 50 Y HN 0.333 nan 8.280 nan 0.000 0.529 51 K N -0.643 119.959 120.400 0.336 0.000 2.147 51 K HA -0.172 4.147 4.320 -0.002 0.000 0.205 51 K C 0.927 177.580 176.600 0.088 0.000 1.049 51 K CA 1.513 57.911 56.287 0.184 0.000 0.936 51 K CB 0.037 32.581 32.500 0.074 0.000 0.722 51 K HN 0.179 nan 8.250 nan 0.000 0.446 52 E N 0.939 121.204 120.200 0.107 0.000 2.418 52 E HA -0.101 4.248 4.350 -0.002 0.000 0.197 52 E C 1.033 177.521 176.600 -0.187 0.000 1.026 52 E CA 0.765 57.123 56.400 -0.068 0.000 0.862 52 E CB -0.074 29.553 29.700 -0.122 0.000 0.799 52 E HN 0.588 nan 8.360 nan 0.000 0.518 53 H N -0.735 118.406 119.070 0.118 0.000 2.594 53 H HA 0.141 4.696 4.556 -0.002 0.000 0.279 53 H C 1.862 177.078 175.328 -0.186 0.000 1.042 53 H CA 0.601 56.704 56.048 0.091 0.000 1.177 53 H CB 0.498 30.479 29.762 0.365 0.000 1.524 53 H HN 0.102 nan 8.280 nan 0.000 0.537 54 S N 0.808 116.260 115.700 -0.414 0.000 2.440 54 S HA -0.135 4.334 4.470 -0.002 0.000 0.238 54 S C 1.425 175.634 174.600 -0.651 0.000 1.010 54 S CA 1.027 58.532 58.200 -1.157 0.000 0.972 54 S CB 0.077 62.773 63.200 -0.841 0.000 0.774 54 S HN 0.268 nan 8.310 nan 0.000 0.501 55 E N 0.771 120.767 120.200 -0.340 0.000 2.479 55 E HA 0.214 4.563 4.350 -0.002 0.000 0.193 55 E C 0.165 176.651 176.600 -0.190 0.000 1.049 55 E CA 0.126 56.395 56.400 -0.220 0.000 0.870 55 E CB -0.106 29.501 29.700 -0.155 0.000 0.944 55 E HN 0.586 nan 8.360 nan 0.000 0.492 56 Q N 0.536 120.183 119.800 -0.255 0.000 2.354 56 Q HA 0.098 4.437 4.340 -0.002 0.000 0.244 56 Q C 1.391 177.191 176.000 -0.333 0.000 0.969 56 Q CA 0.047 55.621 55.803 -0.381 0.000 0.885 56 Q CB 1.367 29.572 28.738 -0.889 0.000 1.241 56 Q HN 0.117 nan 8.270 nan 0.000 0.461 57 S N 1.208 116.775 115.700 -0.222 0.000 2.423 57 S HA -0.182 4.287 4.470 -0.002 0.000 0.231 57 S C 1.449 176.042 174.600 -0.011 0.000 1.014 57 S CA 1.365 59.526 58.200 -0.065 0.000 0.965 57 S CB -0.408 62.800 63.200 0.013 0.000 0.785 57 S HN 0.673 nan 8.310 nan 0.000 0.495 58 Y N -0.647 119.705 120.300 0.085 0.000 2.490 58 Y HA 0.396 4.945 4.550 -0.001 0.000 0.281 58 Y C 1.633 177.570 175.900 0.062 0.000 1.174 58 Y CA -1.093 57.036 58.100 0.049 0.000 1.295 58 Y CB -1.000 37.465 38.460 0.009 0.000 1.062 58 Y HN 0.233 nan 8.280 nan 0.000 0.522 59 F N 2.083 121.926 119.950 -0.179 0.000 2.069 59 F HA -0.270 4.256 4.527 -0.002 0.000 0.298 59 F C 2.434 178.243 175.800 0.015 0.000 1.113 59 F CA 2.306 60.264 58.000 -0.070 0.000 1.214 59 F CB -0.390 38.548 39.000 -0.102 0.000 0.978 59 F HN 0.226 nan 8.300 nan 0.000 0.474 60 N N 0.089 118.800 118.700 0.018 0.000 2.142 60 N HA -0.190 4.549 4.740 -0.002 0.000 0.186 60 N C 1.380 176.837 175.510 -0.088 0.000 1.023 60 N CA 1.580 54.574 53.050 -0.094 0.000 0.852 60 N CB -0.289 38.225 38.487 0.046 0.000 0.998 60 N HN 0.306 nan 8.380 nan 0.000 0.424 61 D N 0.517 120.913 120.400 -0.007 0.000 2.144 61 D HA -0.139 4.500 4.640 -0.002 0.000 0.199 61 D C 1.601 177.909 176.300 0.013 0.000 0.984 61 D CA 0.884 54.893 54.000 0.015 0.000 0.834 61 D CB -0.520 40.305 40.800 0.042 0.000 0.955 61 D HN 0.356 nan 8.370 nan 0.000 0.465 62 N N -0.137 118.553 118.700 -0.017 0.000 2.142 62 N HA -0.111 4.628 4.740 -0.002 0.000 0.186 62 N C 1.644 177.106 175.510 -0.081 0.000 1.023 62 N CA 1.099 54.126 53.050 -0.039 0.000 0.852 62 N CB -0.221 38.181 38.487 -0.142 0.000 0.998 62 N HN 0.075 nan 8.380 nan 0.000 0.424 63 C N 0.356 119.516 119.300 -0.233 0.000 2.429 63 C HA -0.054 4.405 4.460 -0.002 0.000 0.277 63 C C 2.133 177.056 174.990 -0.112 0.000 1.262 63 C CA 0.549 59.438 59.018 -0.216 0.000 1.733 63 C CB -1.073 26.446 27.740 -0.370 0.000 2.010 63 C HN 0.518 nan 8.230 nan 0.000 0.483 64 D N 0.128 120.487 120.400 -0.067 0.000 2.123 64 D HA -0.159 4.480 4.640 -0.002 0.000 0.196 64 D C 1.735 178.047 176.300 0.021 0.000 0.992 64 D CA 1.227 55.215 54.000 -0.020 0.000 0.833 64 D CB -0.596 40.211 40.800 0.011 0.000 0.954 64 D HN 0.605 nan 8.370 nan 0.000 0.455 65 F N 0.649 120.558 119.950 -0.068 0.000 2.134 65 F HA -0.174 4.352 4.527 -0.002 0.000 0.299 65 F C 2.085 177.860 175.800 -0.040 0.000 1.097 65 F CA 1.044 59.015 58.000 -0.048 0.000 1.264 65 F CB -0.020 38.948 39.000 -0.052 0.000 1.001 65 F HN -0.183 nan 8.300 nan 0.000 0.479 66 M N 0.807 120.182 119.600 -0.374 0.000 2.549 66 M HA -0.014 4.465 4.480 -0.002 0.000 0.260 66 M C 1.671 177.776 176.300 -0.324 0.000 1.076 66 M CA 0.982 56.015 55.300 -0.444 0.000 1.090 66 M CB -0.949 31.566 32.600 -0.143 0.000 1.418 66 M HN 0.296 nan 8.290 nan 0.000 0.486 67 V N -2.537 117.237 119.914 -0.233 0.000 3.376 67 V HA 0.184 4.303 4.120 -0.002 0.000 0.313 67 V C 1.577 177.577 176.094 -0.157 0.000 1.393 67 V CA 0.604 62.796 62.300 -0.180 0.000 1.125 67 V CB -0.859 30.887 31.823 -0.127 0.000 1.037 67 V HN 0.383 nan 8.190 nan 0.000 0.440 68 S N -0.426 115.162 115.700 -0.187 0.000 2.558 68 S HA 0.578 5.047 4.470 -0.002 0.000 0.217 68 S C 0.915 175.455 174.600 -0.100 0.000 0.975 68 S CA 0.563 58.701 58.200 -0.103 0.000 0.912 68 S CB 0.204 63.387 63.200 -0.029 0.000 0.776 68 S HN 1.246 nan 8.310 nan 0.000 0.526 69 G N 0.460 109.159 108.800 -0.169 0.000 2.561 69 G HA2 0.555 4.514 3.960 -0.002 0.000 0.310 69 G HA3 0.555 4.514 3.960 -0.002 0.000 0.310 69 G C -3.585 171.137 174.900 -0.297 0.000 1.292 69 G CA -1.169 43.830 45.100 -0.168 0.000 0.811 69 G HN 0.073 nan 8.290 nan 0.000 0.482 70 P HA 0.532 nan 4.420 nan 0.000 0.272 70 P C -0.553 176.318 177.300 -0.714 0.000 1.240 70 P CA -0.134 62.482 63.100 -0.808 0.000 0.791 70 P CB 0.914 31.811 31.700 -1.338 0.000 0.978 71 I N 1.118 121.371 120.570 -0.528 0.000 2.647 71 I HA 0.392 4.562 4.170 -0.002 0.000 0.295 71 I C -0.334 175.799 176.117 0.027 0.000 1.078 71 I CA -0.812 60.390 61.300 -0.163 0.000 1.048 71 I CB 1.984 39.833 38.000 -0.252 0.000 1.239 71 I HN 0.109 nan 8.210 nan 0.000 0.421 72 I N 4.146 124.877 120.570 0.269 0.000 2.354 72 I HA 0.278 4.447 4.170 -0.002 0.000 0.292 72 I C -0.069 176.108 176.117 0.100 0.000 0.989 72 I CA -0.266 61.214 61.300 0.300 0.000 1.188 72 I CB 1.872 40.107 38.000 0.392 0.000 1.342 72 I HN 0.543 nan 8.210 nan 0.000 0.457 73 S N 7.215 123.006 115.700 0.151 0.000 2.451 73 S HA 0.805 5.275 4.470 -0.002 0.000 0.301 73 S C -0.671 174.088 174.600 0.265 0.000 1.116 73 S CA -0.675 57.519 58.200 -0.009 0.000 1.093 73 S CB 1.345 64.458 63.200 -0.146 0.000 1.017 73 S HN 0.452 nan 8.310 nan 0.000 0.482 74 I N 2.165 122.809 120.570 0.122 0.000 2.582 74 I HA 0.393 4.562 4.170 -0.002 0.000 0.292 74 I C -1.067 174.954 176.117 -0.160 0.000 1.066 74 I CA -1.225 60.034 61.300 -0.068 0.000 1.053 74 I CB 2.386 40.172 38.000 -0.357 0.000 1.241 74 I HN 0.392 nan 8.210 nan 0.000 0.421 75 V N 6.024 125.737 119.914 -0.334 0.000 2.370 75 V HA 0.351 4.470 4.120 -0.002 0.000 0.279 75 V C -0.789 175.127 176.094 -0.297 0.000 1.029 75 V CA -0.446 61.693 62.300 -0.269 0.000 0.870 75 V CB 0.840 32.457 31.823 -0.343 0.000 0.984 75 V HN 0.440 nan 8.190 nan 0.000 0.451 76 Y N 2.693 122.956 120.300 -0.061 0.000 2.387 76 Y HA 0.561 5.110 4.550 -0.002 0.000 0.336 76 Y C 0.360 176.243 175.900 -0.027 0.000 1.067 76 Y CA -0.486 57.587 58.100 -0.045 0.000 1.114 76 Y CB 1.870 40.258 38.460 -0.120 0.000 1.208 76 Y HN 0.597 nan 8.280 nan 0.000 0.458 77 E N 1.328 121.672 120.200 0.239 0.000 2.222 77 E HA 0.730 5.079 4.350 -0.002 0.000 0.267 77 E C -0.832 175.952 176.600 0.307 0.000 0.884 77 E CA -0.681 55.829 56.400 0.185 0.000 0.764 77 E CB 1.814 31.583 29.700 0.115 0.000 1.169 77 E HN 0.874 nan 8.360 nan 0.000 0.413 78 G N 1.351 110.317 108.800 0.276 0.000 2.368 78 G HA2 0.132 4.091 3.960 -0.002 0.000 0.293 78 G HA3 0.132 4.091 3.960 -0.002 0.000 0.293 78 G C -1.048 173.992 174.900 0.233 0.000 1.467 78 G CA -0.821 44.473 45.100 0.324 0.000 0.804 78 G HN 0.378 nan 8.290 nan 0.000 0.535 79 T N 1.923 116.571 114.554 0.158 0.000 2.867 79 T HA 0.318 4.667 4.350 -0.002 0.000 0.297 79 T C 0.254 175.043 174.700 0.148 0.000 0.989 79 T CA 1.173 63.339 62.100 0.111 0.000 1.159 79 T CB 0.304 69.207 68.868 0.058 0.000 0.928 79 T HN 0.639 nan 8.240 nan 0.000 0.538 80 D N 1.332 121.796 120.400 0.106 0.000 2.751 80 D HA -0.232 4.408 4.640 -0.002 0.000 0.233 80 D C 1.239 177.603 176.300 0.107 0.000 1.149 80 D CA 0.834 54.887 54.000 0.089 0.000 0.682 80 D CB -1.086 39.759 40.800 0.075 0.000 1.068 80 D HN 0.729 nan 8.370 nan 0.000 0.429 81 A N -0.248 122.637 122.820 0.109 0.000 1.978 81 A HA -0.150 4.169 4.320 -0.002 0.000 0.220 81 A C 2.389 179.874 177.584 -0.165 0.000 1.170 81 A CA 1.302 53.307 52.037 -0.053 0.000 0.636 81 A CB -0.248 18.683 19.000 -0.115 0.000 0.810 81 A HN 0.474 nan 8.150 nan 0.000 0.448 82 I N 0.442 120.973 120.570 -0.064 0.000 2.113 82 I HA -0.265 3.904 4.170 -0.002 0.000 0.238 82 I C 2.955 179.035 176.117 -0.061 0.000 1.070 82 I CA 1.779 63.041 61.300 -0.063 0.000 1.332 82 I CB -0.370 37.620 38.000 -0.016 0.000 1.044 82 I HN 0.508 nan 8.210 nan 0.000 0.402 83 S N 0.690 116.376 115.700 -0.024 0.000 2.402 83 S HA -0.139 4.330 4.470 -0.002 0.000 0.229 83 S C 1.942 176.534 174.600 -0.013 0.000 1.021 83 S CA 0.757 58.949 58.200 -0.013 0.000 0.974 83 S CB -0.355 62.849 63.200 0.007 0.000 0.800 83 S HN 0.359 nan 8.310 nan 0.000 0.484 84 K N 0.968 121.371 120.400 0.005 0.000 2.057 84 K HA 0.143 4.462 4.320 -0.002 0.000 0.206 84 K C 2.036 178.619 176.600 -0.029 0.000 1.050 84 K CA 1.579 57.896 56.287 0.051 0.000 0.935 84 K CB -0.380 32.260 32.500 0.234 0.000 0.715 84 K HN 0.404 nan 8.250 nan 0.000 0.439 85 I N 0.796 121.259 120.570 -0.178 0.000 2.439 85 I HA -0.212 3.957 4.170 -0.002 0.000 0.251 85 I C 2.304 178.344 176.117 -0.129 0.000 1.139 85 I CA 0.715 61.876 61.300 -0.232 0.000 1.438 85 I CB -0.106 37.651 38.000 -0.406 0.000 1.085 85 I HN 0.115 nan 8.210 nan 0.000 0.427 86 R N 0.918 121.358 120.500 -0.100 0.000 2.091 86 R HA -0.129 4.210 4.340 -0.002 0.000 0.238 86 R C 2.289 178.562 176.300 -0.044 0.000 1.136 86 R CA 1.328 57.386 56.100 -0.070 0.000 0.959 86 R CB -0.570 29.698 30.300 -0.053 0.000 0.856 86 R HN 0.431 nan 8.270 nan 0.000 0.437 87 R N 0.264 120.746 120.500 -0.029 0.000 2.090 87 R HA 0.033 4.372 4.340 -0.002 0.000 0.228 87 R C 2.449 178.741 176.300 -0.014 0.000 1.110 87 R CA 0.770 56.862 56.100 -0.013 0.000 0.973 87 R CB -0.259 30.042 30.300 0.002 0.000 0.869 87 R HN 0.176 nan 8.270 nan 0.000 0.440 88 L N 0.747 121.959 121.223 -0.018 0.000 2.093 88 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 88 L C 2.834 179.687 176.870 -0.027 0.000 1.085 88 L CA 1.270 56.099 54.840 -0.018 0.000 0.755 88 L CB -0.486 41.561 42.059 -0.020 0.000 0.904 88 L HN 0.307 nan 8.230 nan 0.000 0.435 89 Q N 0.572 120.348 119.800 -0.041 0.000 2.050 89 Q HA -0.039 4.300 4.340 -0.002 0.000 0.202 89 Q C 0.834 176.820 176.000 -0.024 0.000 0.980 89 Q CA 1.162 56.942 55.803 -0.037 0.000 0.840 89 Q CB 0.087 28.793 28.738 -0.053 0.000 0.898 89 Q HN 0.431 nan 8.270 nan 0.000 0.424 90 G N 1.051 109.838 108.800 -0.022 0.000 2.699 90 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.686 90 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.686 90 G C -0.982 173.909 174.900 -0.015 0.000 1.301 90 G CA -0.202 44.888 45.100 -0.016 0.000 0.816 90 G HN 0.533 nan 8.290 nan 0.000 0.595 91 N N -0.191 118.501 118.700 -0.012 0.000 2.441 91 N HA 0.106 4.845 4.740 -0.002 0.000 0.251 91 N C 2.004 177.504 175.510 -0.016 0.000 1.242 91 N CA 0.730 53.773 53.050 -0.011 0.000 0.898 91 N CB 0.463 38.944 38.487 -0.009 0.000 1.100 91 N HN 0.639 nan 8.380 nan 0.000 0.443 92 T N 0.920 115.464 114.554 -0.017 0.000 2.759 92 T HA -0.170 4.179 4.350 -0.002 0.000 0.269 92 T C 0.963 175.636 174.700 -0.045 0.000 1.042 92 T CA 0.881 62.962 62.100 -0.032 0.000 1.140 92 T CB -0.234 68.610 68.868 -0.041 0.000 0.864 92 T HN 0.504 nan 8.240 nan 0.000 0.455 93 N N 2.115 120.793 118.700 -0.037 0.000 2.430 93 N HA 0.110 4.849 4.740 -0.002 0.000 0.265 93 N C -2.167 173.324 175.510 -0.033 0.000 1.100 93 N CA -2.068 50.959 53.050 -0.039 0.000 0.961 93 N CB 1.802 40.272 38.487 -0.028 0.000 1.075 93 N HN -0.000 nan 8.380 nan 0.000 0.478 94 P HA -0.023 nan 4.420 nan 0.000 0.230 94 P C 1.338 178.623 177.300 -0.024 0.000 1.158 94 P CA 0.700 63.780 63.100 -0.032 0.000 0.769 94 P CB 0.371 32.047 31.700 -0.039 0.000 0.807 95 L N -1.528 119.682 121.223 -0.023 0.000 2.376 95 L HA 0.018 4.357 4.340 -0.002 0.000 0.219 95 L C 2.063 178.925 176.870 -0.013 0.000 1.133 95 L CA 1.141 55.971 54.840 -0.016 0.000 0.816 95 L CB -0.430 41.621 42.059 -0.014 0.000 0.933 95 L HN 0.008 nan 8.230 nan 0.000 0.449 96 A N -1.323 121.488 122.820 -0.014 0.000 2.226 96 A HA 0.126 4.445 4.320 -0.002 0.000 0.207 96 A C 1.091 178.669 177.584 -0.011 0.000 1.293 96 A CA 0.117 52.148 52.037 -0.011 0.000 0.968 96 A CB 0.138 19.133 19.000 -0.009 0.000 1.044 96 A HN 0.285 nan 8.150 nan 0.000 0.493 97 S N 0.990 116.681 115.700 -0.014 0.000 2.537 97 S HA 0.516 4.985 4.470 -0.002 0.000 0.286 97 S C 0.331 174.924 174.600 -0.011 0.000 1.299 97 S CA -0.008 58.184 58.200 -0.013 0.000 1.067 97 S CB 0.795 63.985 63.200 -0.016 0.000 0.864 97 S HN 1.098 nan 8.310 nan 0.000 0.494 98 A N 4.408 127.223 122.820 -0.009 0.000 2.363 98 A HA 0.618 4.937 4.320 -0.002 0.000 0.270 98 A C -2.343 175.236 177.584 -0.008 0.000 1.121 98 A CA -1.986 50.046 52.037 -0.008 0.000 0.800 98 A CB -0.414 18.583 19.000 -0.006 0.000 1.052 98 A HN 0.666 nan 8.150 nan 0.000 0.493 99 P HA 0.243 nan 4.420 nan 0.000 0.265 99 P C 1.126 178.422 177.300 -0.006 0.000 1.187 99 P CA 1.901 64.997 63.100 -0.007 0.000 0.766 99 P CB 0.693 32.389 31.700 -0.006 0.000 0.820 100 G N 1.150 109.946 108.800 -0.006 0.000 2.279 100 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.223 100 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.223 100 G C 0.390 175.286 174.900 -0.006 0.000 1.015 100 G CA 0.264 45.361 45.100 -0.006 0.000 0.621 100 G HN 0.828 nan 8.290 nan 0.000 0.506 101 T N -0.648 113.902 114.554 -0.007 0.000 2.874 101 T HA 0.709 5.058 4.350 -0.002 0.000 0.281 101 T C 1.756 176.450 174.700 -0.010 0.000 0.994 101 T CA -0.064 62.030 62.100 -0.009 0.000 1.015 101 T CB 1.575 70.437 68.868 -0.011 0.000 1.028 101 T HN 0.261 nan 8.240 nan 0.000 0.523 102 I N 0.552 121.115 120.570 -0.012 0.000 2.127 102 I HA -0.175 3.994 4.170 -0.002 0.000 0.241 102 I C 3.118 179.230 176.117 -0.009 0.000 1.075 102 I CA 1.495 62.788 61.300 -0.010 0.000 1.334 102 I CB -0.334 37.658 38.000 -0.012 0.000 1.040 102 I HN 0.672 nan 8.210 nan 0.000 0.405 103 R N 0.479 120.973 120.500 -0.010 0.000 2.092 103 R HA -0.073 4.266 4.340 -0.002 0.000 0.231 103 R C 2.421 178.713 176.300 -0.013 0.000 1.119 103 R CA 1.271 57.365 56.100 -0.011 0.000 0.970 103 R CB -0.673 29.619 30.300 -0.013 0.000 0.864 103 R HN 0.469 nan 8.270 nan 0.000 0.440 104 G N 0.887 109.680 108.800 -0.012 0.000 2.422 104 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 104 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 104 G C 0.831 175.724 174.900 -0.011 0.000 1.146 104 G CA 1.016 46.109 45.100 -0.012 0.000 0.769 104 G HN 0.220 nan 8.290 nan 0.000 0.547 105 D N -0.307 120.087 120.400 -0.010 0.000 2.240 105 D HA 0.111 4.750 4.640 -0.002 0.000 0.206 105 D C 2.351 178.646 176.300 -0.008 0.000 0.963 105 D CA 0.459 54.454 54.000 -0.008 0.000 0.863 105 D CB 0.317 41.112 40.800 -0.007 0.000 0.973 105 D HN 0.363 nan 8.370 nan 0.000 0.501 106 L N -0.681 120.537 121.223 -0.009 0.000 2.840 106 L HA 0.400 4.739 4.340 -0.002 0.000 0.249 106 L C 0.673 177.538 176.870 -0.008 0.000 1.119 106 L CA -0.142 54.694 54.840 -0.007 0.000 0.930 106 L CB 0.614 42.670 42.059 -0.005 0.000 1.295 106 L HN -0.187 nan 8.230 nan 0.000 0.534 107 A N 0.164 122.976 122.820 -0.013 0.000 2.325 107 A HA 0.600 4.919 4.320 -0.002 0.000 0.333 107 A C -0.167 177.400 177.584 -0.029 0.000 1.155 107 A CA -0.204 51.822 52.037 -0.020 0.000 0.814 107 A CB 0.906 19.894 19.000 -0.020 0.000 1.206 107 A HN 0.104 nan 8.150 nan 0.000 0.482 108 N N 0.173 118.850 118.700 -0.039 0.000 2.387 108 N HA 0.227 4.966 4.740 -0.002 0.000 0.259 108 N C -1.527 173.948 175.510 -0.059 0.000 1.369 108 N CA -0.008 53.017 53.050 -0.041 0.000 0.867 108 N CB 0.439 38.906 38.487 -0.033 0.000 1.341 108 N HN 0.778 nan 8.380 nan 0.000 0.495 109 D N -1.179 119.174 120.400 -0.078 0.000 2.736 109 D HA 0.205 4.844 4.640 -0.002 0.000 0.223 109 D C 0.445 176.672 176.300 -0.122 0.000 1.231 109 D CA -0.590 53.346 54.000 -0.107 0.000 0.818 109 D CB 1.297 42.010 40.800 -0.146 0.000 1.587 109 D HN -0.081 nan 8.370 nan 0.000 0.463 110 I N 2.375 122.867 120.570 -0.130 0.000 2.546 110 I HA 0.060 4.229 4.170 -0.002 0.000 0.255 110 I C 1.864 177.865 176.117 -0.194 0.000 1.163 110 I CA 1.256 62.469 61.300 -0.144 0.000 1.457 110 I CB 0.011 37.925 38.000 -0.143 0.000 1.092 110 I HN 0.447 nan 8.210 nan 0.000 0.434 111 R N 0.450 120.804 120.500 -0.242 0.000 2.121 111 R HA 0.138 4.478 4.340 -0.002 0.000 0.206 111 R C 0.428 176.452 176.300 -0.459 0.000 1.094 111 R CA 0.181 56.090 56.100 -0.317 0.000 1.055 111 R CB 0.042 30.139 30.300 -0.337 0.000 0.964 111 R HN 0.275 nan 8.270 nan 0.000 0.473 112 E N 2.260 122.122 120.200 -0.564 0.000 1.802 112 E HA 0.012 4.361 4.350 -0.002 0.000 0.265 112 E C -0.786 175.698 176.600 -0.193 0.000 1.168 112 E CA -0.155 55.877 56.400 -0.613 0.000 1.033 112 E CB 0.408 29.773 29.700 -0.557 0.000 1.095 112 E HN 0.424 nan 8.360 nan 0.000 0.436 113 N N 3.205 121.870 118.700 -0.059 0.000 2.299 113 N HA 0.097 4.837 4.740 -0.002 0.000 0.246 113 N C 0.612 176.159 175.510 0.061 0.000 1.254 113 N CA -0.318 52.729 53.050 -0.005 0.000 0.879 113 N CB 0.118 38.590 38.487 -0.025 0.000 1.214 113 N HN 0.422 nan 8.380 nan 0.000 0.510 114 L N -1.735 119.560 121.223 0.120 0.000 4.596 114 L HA -0.283 4.056 4.340 -0.002 0.000 0.380 114 L C 0.018 176.953 176.870 0.108 0.000 0.745 114 L CA 1.797 56.705 54.840 0.114 0.000 2.543 114 L CB -1.053 41.038 42.059 0.053 0.000 0.940 114 L HN 0.494 nan 8.230 nan 0.000 0.663 115 I N -1.352 119.279 120.570 0.102 0.000 2.692 115 I HA 0.422 4.591 4.170 -0.002 0.000 0.293 115 I C -0.544 175.645 176.117 0.119 0.000 1.200 115 I CA -0.687 60.665 61.300 0.088 0.000 1.036 115 I CB 1.867 39.891 38.000 0.040 0.000 1.258 115 I HN 0.138 nan 8.210 nan 0.000 0.421 116 H N 6.422 125.519 119.070 0.044 0.000 2.463 116 H HA 0.866 5.421 4.556 -0.001 0.000 0.332 116 H C -1.162 174.191 175.328 0.043 0.000 1.127 116 H CA -0.094 55.998 56.048 0.073 0.000 1.238 116 H CB 1.765 31.566 29.762 0.065 0.000 1.478 116 H HN 0.740 nan 8.280 nan 0.000 0.499 117 A N 3.268 125.657 122.820 -0.718 0.000 2.455 117 A HA 0.465 4.784 4.320 -0.002 0.000 0.300 117 A C -0.608 176.674 177.584 -0.504 0.000 1.040 117 A CA -0.796 50.990 52.037 -0.418 0.000 0.697 117 A CB 1.234 20.115 19.000 -0.199 0.000 1.265 117 A HN 0.767 nan 8.150 nan 0.000 0.407 118 S N 1.128 116.753 115.700 -0.124 0.000 2.558 118 S HA 0.135 4.604 4.470 -0.002 0.000 0.288 118 S C 0.753 175.336 174.600 -0.028 0.000 1.318 118 S CA 0.677 58.893 58.200 0.027 0.000 1.056 118 S CB 0.530 63.789 63.200 0.097 0.000 0.853 118 S HN 0.826 nan 8.310 nan 0.000 0.505 119 D N -0.299 120.110 120.400 0.015 0.000 2.360 119 D HA 0.088 4.727 4.640 -0.002 0.000 0.210 119 D C 0.515 176.826 176.300 0.017 0.000 1.047 119 D CA 0.099 54.105 54.000 0.010 0.000 0.854 119 D CB 0.028 40.850 40.800 0.036 0.000 0.936 119 D HN 0.437 nan 8.370 nan 0.000 0.514 120 S N -1.725 113.991 115.700 0.026 0.000 2.636 120 S HA 0.276 4.745 4.470 -0.002 0.000 0.268 120 S C 0.447 175.065 174.600 0.030 0.000 1.159 120 S CA -0.827 57.388 58.200 0.025 0.000 0.815 120 S CB 1.295 64.511 63.200 0.027 0.000 1.130 120 S HN -0.130 nan 8.310 nan 0.000 0.471 121 E N 0.526 120.742 120.200 0.027 0.000 2.077 121 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 121 E C 0.746 177.367 176.600 0.035 0.000 0.989 121 E CA 1.796 58.215 56.400 0.030 0.000 0.800 121 E CB -0.248 29.468 29.700 0.026 0.000 0.746 121 E HN 0.624 nan 8.360 nan 0.000 0.452 122 D N 0.161 120.580 120.400 0.031 0.000 2.097 122 D HA -0.135 4.504 4.640 -0.002 0.000 0.195 122 D C 2.224 178.547 176.300 0.039 0.000 0.989 122 D CA 1.709 55.727 54.000 0.031 0.000 0.827 122 D CB -0.389 40.425 40.800 0.024 0.000 0.966 122 D HN 0.145 nan 8.370 nan 0.000 0.456 123 S N 0.356 116.082 115.700 0.043 0.000 2.414 123 S HA 0.064 4.533 4.470 -0.002 0.000 0.227 123 S C 2.138 176.784 174.600 0.076 0.000 1.022 123 S CA 0.851 59.083 58.200 0.052 0.000 0.958 123 S CB -0.221 63.014 63.200 0.058 0.000 0.797 123 S HN 0.228 nan 8.310 nan 0.000 0.493 124 A N 1.888 124.754 122.820 0.077 0.000 1.883 124 A HA 0.025 4.345 4.320 -0.002 0.000 0.217 124 A C 2.408 180.053 177.584 0.100 0.000 1.186 124 A CA 1.782 53.876 52.037 0.095 0.000 0.624 124 A CB -1.275 17.767 19.000 0.069 0.000 0.822 124 A HN 0.441 nan 8.150 nan 0.000 0.444 125 V N 0.692 120.652 119.914 0.076 0.000 2.287 125 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 125 V C 2.239 178.386 176.094 0.088 0.000 1.053 125 V CA 2.437 64.782 62.300 0.075 0.000 1.027 125 V CB -0.858 30.997 31.823 0.054 0.000 0.646 125 V HN 0.517 nan 8.190 nan 0.000 0.447 126 D N -0.219 120.226 120.400 0.075 0.000 2.097 126 D HA -0.152 4.487 4.640 -0.002 0.000 0.195 126 D C 2.255 178.621 176.300 0.109 0.000 0.989 126 D CA 1.389 55.430 54.000 0.069 0.000 0.827 126 D CB -0.211 40.612 40.800 0.039 0.000 0.966 126 D HN 0.569 nan 8.370 nan 0.000 0.456 127 E N 0.124 120.413 120.200 0.149 0.000 2.106 127 E HA -0.062 4.287 4.350 -0.002 0.000 0.192 127 E C 2.340 179.180 176.600 0.400 0.000 0.984 127 E CA 0.314 56.880 56.400 0.277 0.000 0.806 127 E CB 0.014 29.880 29.700 0.276 0.000 0.750 127 E HN 0.297 nan 8.360 nan 0.000 0.458 128 I N 1.400 122.154 120.570 0.306 0.000 2.286 128 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 128 I C 2.624 178.952 176.117 0.352 0.000 1.115 128 I CA 1.319 62.835 61.300 0.360 0.000 1.392 128 I CB -0.367 37.763 38.000 0.216 0.000 1.065 128 I HN 0.140 nan 8.210 nan 0.000 0.418 129 S N 0.800 116.631 115.700 0.219 0.000 2.423 129 S HA -0.069 4.400 4.470 -0.002 0.000 0.231 129 S C 1.944 176.612 174.600 0.112 0.000 1.014 129 S CA 0.674 58.968 58.200 0.156 0.000 0.965 129 S CB -0.615 62.642 63.200 0.095 0.000 0.785 129 S HN 0.406 nan 8.310 nan 0.000 0.495 130 I N -0.549 120.075 120.570 0.090 0.000 2.233 130 I HA -0.052 4.117 4.170 -0.002 0.000 0.243 130 I C 2.165 178.143 176.117 -0.231 0.000 1.093 130 I CA 1.287 62.521 61.300 -0.110 0.000 1.380 130 I CB -0.222 37.658 38.000 -0.200 0.000 1.067 130 I HN 0.347 nan 8.210 nan 0.000 0.413 131 W N -0.443 120.851 121.300 -0.010 0.000 2.737 131 W HA 0.070 4.729 4.660 -0.001 0.000 0.262 131 W C 0.418 176.699 176.519 -0.397 0.000 1.282 131 W CA 0.073 57.306 57.345 -0.187 0.000 1.386 131 W CB 0.137 29.465 29.460 -0.220 0.000 1.099 131 W HN -0.117 nan 8.180 nan 0.000 0.621 132 F N 1.105 121.233 119.950 0.297 0.000 2.646 132 F HA 0.324 4.850 4.527 -0.001 0.000 0.336 132 F C -1.897 173.975 175.800 0.120 0.000 1.437 132 F CA -2.292 55.827 58.000 0.199 0.000 1.142 132 F CB -0.410 38.694 39.000 0.172 0.000 1.530 132 F HN -0.371 nan 8.300 nan 0.000 0.591 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.170 63.100 0.118 0.000 0.800 133 P CB 0.000 31.735 31.700 0.058 0.000 0.726