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 3n72_1_B DATA FIRST_RESID 13 DATA SEQUENCE NLYFQGERNY NKWAESYIKY NLSNLKIEKE DLTIYFDNLQ VSGNACVSIR DATA SEQUENCE KGKQINSFEY IIKFEWLYSK KKEGKDYFGG SVEIPDFSTF SLEENDYAIN DATA SEQUENCE IERTDESENL RFIYDSILKK EGKEKIKECL KNFQEDLLKH DKNESNKELK DATA SEQUENCE IK 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.477 175.510 -0.055 0.000 1.280 13 N CA 0.000 53.109 53.050 0.099 0.000 0.885 13 N CB 0.000 38.582 38.487 0.159 0.000 1.341 14 L N -0.228 120.935 121.223 -0.101 0.000 2.046 14 L HA -0.058 4.285 4.340 0.005 0.000 0.208 14 L C 2.447 179.235 176.870 -0.136 0.000 1.077 14 L CA 2.091 56.882 54.840 -0.083 0.000 0.747 14 L CB -0.542 41.483 42.059 -0.057 0.000 0.896 14 L HN 0.639 nan 8.230 nan 0.000 0.432 15 Y N 0.617 120.693 120.300 -0.375 0.000 2.128 15 Y HA -0.291 4.263 4.550 0.006 0.000 0.284 15 Y C 2.324 178.051 175.900 -0.289 0.000 1.154 15 Y CA 1.677 59.540 58.100 -0.395 0.000 1.149 15 Y CB -0.300 37.842 38.460 -0.530 0.000 0.976 15 Y HN 0.005 nan 8.280 nan 0.000 0.505 16 F N 0.025 120.016 119.950 0.068 0.000 2.293 16 F HA -0.144 4.385 4.527 0.003 0.000 0.300 16 F C 2.126 177.884 175.800 -0.070 0.000 1.086 16 F CA 1.143 59.141 58.000 -0.002 0.000 1.375 16 F CB -1.130 37.903 39.000 0.056 0.000 1.045 16 F HN 0.127 nan 8.300 nan 0.000 0.516 17 Q N -0.258 119.572 119.800 0.050 0.000 2.415 17 Q HA 0.239 4.581 4.340 0.005 0.000 0.206 17 Q C 1.566 177.526 176.000 -0.067 0.000 0.946 17 Q CA 0.543 56.348 55.803 0.004 0.000 0.951 17 Q CB 0.011 28.756 28.738 0.011 0.000 1.026 17 Q HN 0.556 nan 8.270 nan 0.000 0.510 18 G N 1.354 110.059 108.800 -0.159 0.000 2.176 18 G HA2 -0.284 3.679 3.960 0.005 0.000 0.232 18 G HA3 -0.284 3.679 3.960 0.005 0.000 0.232 18 G C -0.113 174.666 174.900 -0.201 0.000 0.986 18 G CA -0.046 44.933 45.100 -0.201 0.000 0.643 18 G HN 0.390 nan 8.290 nan 0.000 0.522 19 E N 0.782 120.874 120.200 -0.180 0.000 2.384 19 E HA 0.428 4.780 4.350 0.005 0.000 0.266 19 E C 0.187 176.672 176.600 -0.192 0.000 1.012 19 E CA -0.260 56.056 56.400 -0.139 0.000 0.901 19 E CB 0.343 29.992 29.700 -0.086 0.000 0.967 19 E HN 0.187 nan 8.360 nan 0.000 0.435 20 R N 3.120 123.476 120.500 -0.240 0.000 2.686 20 R HA 0.282 4.625 4.340 0.005 0.000 0.286 20 R C -0.614 175.308 176.300 -0.631 0.000 0.969 20 R CA -1.027 54.830 56.100 -0.405 0.000 0.898 20 R CB 1.270 31.254 30.300 -0.528 0.000 1.183 20 R HN 0.528 nan 8.270 nan 0.000 0.456 21 N N 1.809 120.235 118.700 -0.457 0.000 2.419 21 N HA 0.109 4.851 4.740 0.005 0.000 0.264 21 N C -0.927 174.404 175.510 -0.298 0.000 1.031 21 N CA -0.005 52.880 53.050 -0.276 0.000 0.951 21 N CB 0.499 38.941 38.487 -0.074 0.000 1.101 21 N HN 0.427 nan 8.380 nan 0.000 0.488 22 Y N 2.099 122.518 120.300 0.198 0.000 2.713 22 Y HA 0.248 4.800 4.550 0.004 0.000 0.269 22 Y C 1.348 177.440 175.900 0.321 0.000 1.106 22 Y CA -0.693 57.564 58.100 0.262 0.000 1.174 22 Y CB -0.387 38.215 38.460 0.238 0.000 1.186 22 Y HN 0.579 nan 8.280 nan 0.000 0.555 23 N N 1.263 120.185 118.700 0.371 0.000 2.120 23 N HA -0.199 4.544 4.740 0.005 0.000 0.188 23 N C 2.024 177.711 175.510 0.295 0.000 1.024 23 N CA 1.729 55.002 53.050 0.372 0.000 0.852 23 N CB 0.168 38.818 38.487 0.272 0.000 1.003 23 N HN 0.325 nan 8.380 nan 0.000 0.424 24 K N -0.818 119.730 120.400 0.247 0.000 2.032 24 K HA -0.206 4.117 4.320 0.005 0.000 0.209 24 K C 2.022 178.705 176.600 0.139 0.000 1.048 24 K CA 1.509 57.900 56.287 0.173 0.000 0.927 24 K CB -0.487 32.109 32.500 0.160 0.000 0.712 24 K HN 0.393 nan 8.250 nan 0.000 0.441 25 W N 1.133 122.438 121.300 0.008 0.000 2.335 25 W HA -0.254 4.408 4.660 0.003 0.000 0.311 25 W C 1.938 178.389 176.519 -0.112 0.000 1.213 25 W CA 2.570 59.812 57.345 -0.170 0.000 1.274 25 W CB -0.399 28.709 29.460 -0.587 0.000 1.148 25 W HN 0.214 nan 8.180 nan 0.000 0.498 26 A N 0.227 123.109 122.820 0.102 0.000 1.898 26 A HA -0.210 4.113 4.320 0.005 0.000 0.216 26 A C 1.831 179.251 177.584 -0.274 0.000 1.181 26 A CA 1.876 53.870 52.037 -0.073 0.000 0.620 26 A CB -0.954 18.273 19.000 0.379 0.000 0.819 26 A HN 0.481 nan 8.150 nan 0.000 0.442 27 E N -0.086 120.005 120.200 -0.182 0.000 2.038 27 E HA -0.161 4.192 4.350 0.005 0.000 0.195 27 E C 2.354 178.832 176.600 -0.204 0.000 1.000 27 E CA 1.525 57.814 56.400 -0.184 0.000 0.803 27 E CB -0.222 29.457 29.700 -0.036 0.000 0.750 27 E HN 0.568 nan 8.360 nan 0.000 0.448 28 S N 0.134 115.706 115.700 -0.213 0.000 2.370 28 S HA -0.206 4.267 4.470 0.005 0.000 0.226 28 S C 1.720 176.143 174.600 -0.295 0.000 1.033 28 S CA 1.268 59.332 58.200 -0.228 0.000 1.011 28 S CB -0.387 62.675 63.200 -0.230 0.000 0.852 28 S HN 0.358 nan 8.310 nan 0.000 0.457 29 Y N 1.833 121.726 120.300 -0.678 0.000 2.133 29 Y HA -0.099 4.454 4.550 0.004 0.000 0.287 29 Y C 1.969 177.656 175.900 -0.356 0.000 1.134 29 Y CA 1.402 59.101 58.100 -0.667 0.000 1.133 29 Y CB -0.340 37.388 38.460 -1.221 0.000 0.987 29 Y HN 0.160 nan 8.280 nan 0.000 0.502 30 I N 0.296 120.772 120.570 -0.155 0.000 2.179 30 I HA -0.335 3.837 4.170 0.005 0.000 0.242 30 I C 2.317 178.234 176.117 -0.333 0.000 1.088 30 I CA 1.677 62.818 61.300 -0.265 0.000 1.357 30 I CB -0.428 37.345 38.000 -0.377 0.000 1.051 30 I HN 0.198 nan 8.210 nan 0.000 0.409 31 K N -0.025 120.217 120.400 -0.263 0.000 2.032 31 K HA -0.258 4.065 4.320 0.005 0.000 0.209 31 K C 2.232 178.716 176.600 -0.194 0.000 1.048 31 K CA 1.936 58.095 56.287 -0.213 0.000 0.927 31 K CB -0.458 31.962 32.500 -0.134 0.000 0.712 31 K HN 0.262 nan 8.250 nan 0.000 0.441 32 Y N 2.317 122.446 120.300 -0.284 0.000 2.145 32 Y HA -0.219 4.333 4.550 0.004 0.000 0.286 32 Y C 1.935 177.670 175.900 -0.275 0.000 1.145 32 Y CA 1.514 59.461 58.100 -0.256 0.000 1.148 32 Y CB -0.193 38.093 38.460 -0.289 0.000 0.981 32 Y HN 0.106 nan 8.280 nan 0.000 0.507 33 N N 0.231 118.753 118.700 -0.296 0.000 2.106 33 N HA -0.172 4.571 4.740 0.005 0.000 0.188 33 N C 1.891 177.203 175.510 -0.330 0.000 1.029 33 N CA 1.794 54.639 53.050 -0.341 0.000 0.848 33 N CB -0.342 37.891 38.487 -0.424 0.000 1.007 33 N HN 0.394 nan 8.380 nan 0.000 0.423 34 L N 0.676 121.680 121.223 -0.364 0.000 2.109 34 L HA -0.027 4.316 4.340 0.005 0.000 0.207 34 L C 2.243 179.013 176.870 -0.167 0.000 1.086 34 L CA 0.589 55.207 54.840 -0.370 0.000 0.760 34 L CB -0.208 41.448 42.059 -0.671 0.000 0.910 34 L HN 0.027 nan 8.230 nan 0.000 0.437 35 S N -0.240 115.346 115.700 -0.190 0.000 2.442 35 S HA -0.085 4.388 4.470 0.005 0.000 0.236 35 S C 1.493 176.027 174.600 -0.110 0.000 1.007 35 S CA 0.872 59.020 58.200 -0.087 0.000 0.965 35 S CB -0.192 62.929 63.200 -0.132 0.000 0.773 35 S HN 0.446 nan 8.310 nan 0.000 0.504 36 N N 0.717 119.269 118.700 -0.247 0.000 2.236 36 N HA 0.144 4.887 4.740 0.005 0.000 0.196 36 N C -0.182 175.277 175.510 -0.084 0.000 1.114 36 N CA -0.037 52.868 53.050 -0.240 0.000 0.859 36 N CB 0.264 38.453 38.487 -0.496 0.000 0.982 36 N HN 0.276 nan 8.380 nan 0.000 0.493 37 L N 2.138 123.367 121.223 0.010 0.000 2.361 37 L HA 0.193 4.535 4.340 0.005 0.000 0.278 37 L C -0.425 176.594 176.870 0.248 0.000 1.113 37 L CA 0.244 55.151 54.840 0.113 0.000 0.849 37 L CB 0.156 42.276 42.059 0.101 0.000 1.155 37 L HN -0.152 nan 8.230 nan 0.000 0.452 38 K N 6.523 127.020 120.400 0.161 0.000 2.345 38 K HA 0.538 4.860 4.320 0.005 0.000 0.255 38 K C -1.112 175.570 176.600 0.137 0.000 0.934 38 K CA -0.484 55.895 56.287 0.154 0.000 0.801 38 K CB 1.970 34.515 32.500 0.075 0.000 1.137 38 K HN 0.538 nan 8.250 nan 0.000 0.424 39 I N 3.202 123.856 120.570 0.141 0.000 2.307 39 I HA 0.139 4.311 4.170 0.005 0.000 0.289 39 I C -0.070 176.088 176.117 0.068 0.000 1.021 39 I CA -0.573 60.785 61.300 0.097 0.000 1.224 39 I CB 0.903 38.959 38.000 0.093 0.000 1.376 39 I HN 0.372 nan 8.210 nan 0.000 0.470 40 E N 7.439 127.670 120.200 0.052 0.000 2.081 40 E HA 0.373 4.726 4.350 0.005 0.000 0.281 40 E C -0.436 176.184 176.600 0.033 0.000 0.986 40 E CA -0.474 55.953 56.400 0.045 0.000 0.796 40 E CB 1.749 31.470 29.700 0.036 0.000 1.085 40 E HN 0.395 nan 8.360 nan 0.000 0.398 41 K N 1.536 121.959 120.400 0.038 0.000 2.354 41 K HA 0.334 4.657 4.320 0.005 0.000 0.238 41 K C 1.369 177.994 176.600 0.041 0.000 1.068 41 K CA -0.312 55.993 56.287 0.030 0.000 0.925 41 K CB 0.310 32.824 32.500 0.023 0.000 1.286 41 K HN 0.468 nan 8.250 nan 0.000 0.500 42 E N 0.881 121.105 120.200 0.041 0.000 2.058 42 E HA -0.183 4.170 4.350 0.005 0.000 0.194 42 E C 0.857 177.490 176.600 0.055 0.000 0.997 42 E CA 2.036 58.462 56.400 0.043 0.000 0.801 42 E CB -0.286 29.439 29.700 0.041 0.000 0.746 42 E HN 0.564 nan 8.360 nan 0.000 0.450 43 D N -1.720 118.723 120.400 0.072 0.000 2.469 43 D HA 0.295 4.938 4.640 0.005 0.000 0.213 43 D C -0.201 176.169 176.300 0.116 0.000 1.135 43 D CA -0.056 53.996 54.000 0.087 0.000 0.834 43 D CB 0.936 41.790 40.800 0.090 0.000 1.009 43 D HN 0.251 nan 8.370 nan 0.000 0.507 44 L N 0.313 121.604 121.223 0.115 0.000 2.422 44 L HA 0.354 4.697 4.340 0.005 0.000 0.264 44 L C -0.637 176.313 176.870 0.134 0.000 0.984 44 L CA -0.357 54.575 54.840 0.153 0.000 0.819 44 L CB 2.794 44.937 42.059 0.139 0.000 1.330 44 L HN -0.318 nan 8.230 nan 0.000 0.410 45 T N 3.550 118.212 114.554 0.180 0.000 2.786 45 T HA 0.528 4.880 4.350 0.005 0.000 0.283 45 T C -0.259 174.582 174.700 0.235 0.000 0.992 45 T CA -0.444 61.758 62.100 0.169 0.000 0.954 45 T CB 1.221 70.173 68.868 0.141 0.000 0.934 45 T HN 0.123 nan 8.240 nan 0.000 0.440 46 I N 4.854 125.510 120.570 0.143 0.000 2.365 46 I HA 0.422 4.595 4.170 0.005 0.000 0.291 46 I C -0.022 176.080 176.117 -0.025 0.000 1.004 46 I CA -0.977 60.350 61.300 0.045 0.000 1.311 46 I CB 0.013 37.962 38.000 -0.086 0.000 1.401 46 I HN 0.738 nan 8.210 nan 0.000 0.491 47 Y N 4.192 124.271 120.300 -0.368 0.000 2.715 47 Y HA 0.813 5.365 4.550 0.004 0.000 0.331 47 Y C -1.729 173.753 175.900 -0.696 0.000 1.197 47 Y CA -1.544 56.300 58.100 -0.426 0.000 1.079 47 Y CB 1.456 39.861 38.460 -0.092 0.000 1.298 47 Y HN 0.221 nan 8.280 nan 0.000 0.477 48 F N 0.246 120.354 119.950 0.264 0.000 2.588 48 F HA 0.649 5.178 4.527 0.004 0.000 0.314 48 F C -0.624 175.307 175.800 0.219 0.000 1.069 48 F CA -0.638 57.504 58.000 0.237 0.000 0.931 48 F CB 2.205 41.400 39.000 0.324 0.000 1.260 48 F HN 0.631 nan 8.300 nan 0.000 0.465 49 D N -0.478 120.159 120.400 0.395 0.000 2.692 49 D HA 0.277 4.920 4.640 0.005 0.000 0.303 49 D C -1.324 175.132 176.300 0.260 0.000 1.278 49 D CA -0.515 53.642 54.000 0.261 0.000 0.852 49 D CB 1.266 42.193 40.800 0.212 0.000 1.375 49 D HN 0.527 nan 8.370 nan 0.000 0.453 50 N N 0.402 119.204 118.700 0.170 0.000 2.708 50 N HA -0.189 4.553 4.740 0.005 0.000 0.255 50 N C -0.866 174.752 175.510 0.181 0.000 1.046 50 N CA 0.397 53.536 53.050 0.149 0.000 0.715 50 N CB -1.341 37.233 38.487 0.145 0.000 0.895 50 N HN 0.311 nan 8.380 nan 0.000 0.545 51 L N 1.300 122.596 121.223 0.121 0.000 2.278 51 L HA 0.159 4.501 4.340 0.005 0.000 0.287 51 L C 0.939 177.849 176.870 0.066 0.000 1.072 51 L CA 0.027 54.920 54.840 0.088 0.000 0.819 51 L CB 0.746 42.761 42.059 -0.073 0.000 1.176 51 L HN 0.060 nan 8.230 nan 0.000 0.435 52 Q N 3.407 123.273 119.800 0.109 0.000 2.278 52 Q HA 0.554 4.897 4.340 0.005 0.000 0.257 52 Q C -1.054 174.993 176.000 0.078 0.000 0.928 52 Q CA -0.624 55.231 55.803 0.087 0.000 0.932 52 Q CB 2.426 31.225 28.738 0.102 0.000 1.221 52 Q HN 0.348 nan 8.270 nan 0.000 0.434 53 V N 1.867 121.817 119.914 0.061 0.000 2.443 53 V HA 0.437 4.560 4.120 0.005 0.000 0.293 53 V C -0.638 175.578 176.094 0.202 0.000 1.021 53 V CA -0.572 61.775 62.300 0.078 0.000 0.848 53 V CB 1.655 33.433 31.823 -0.074 0.000 0.998 53 V HN 0.750 nan 8.190 nan 0.000 0.424 54 S N 3.439 119.312 115.700 0.288 0.000 2.605 54 S HA 0.934 5.407 4.470 0.005 0.000 0.308 54 S C 0.052 174.758 174.600 0.176 0.000 1.113 54 S CA 0.509 58.844 58.200 0.226 0.000 1.049 54 S CB 1.366 64.639 63.200 0.122 0.000 1.001 54 S HN 1.456 nan 8.310 nan 0.000 0.480 55 G N 3.890 112.699 108.800 0.014 0.000 2.491 55 G HA2 0.255 4.218 3.960 0.005 0.000 0.183 55 G HA3 0.255 4.218 3.960 0.005 0.000 0.183 55 G C -1.720 172.934 174.900 -0.409 0.000 1.221 55 G CA -0.139 44.709 45.100 -0.420 0.000 0.996 55 G HN 1.228 nan 8.290 nan 0.000 0.474 56 N N -1.048 117.240 118.700 -0.687 0.000 2.591 56 N HA 0.816 5.559 4.740 0.005 0.000 0.263 56 N C -0.837 174.707 175.510 0.057 0.000 1.308 56 N CA -0.023 52.934 53.050 -0.156 0.000 0.837 56 N CB 2.068 40.506 38.487 -0.081 0.000 1.548 56 N HN 1.722 nan 8.380 nan 0.000 0.493 57 A N 0.306 123.307 122.820 0.302 0.000 2.465 57 A HA 0.724 5.046 4.320 0.005 0.000 0.292 57 A C -1.406 176.362 177.584 0.306 0.000 1.041 57 A CA -0.628 51.685 52.037 0.460 0.000 0.718 57 A CB 0.541 19.968 19.000 0.712 0.000 1.266 57 A HN 0.844 nan 8.150 nan 0.000 0.403 58 C N 1.020 120.469 119.300 0.249 0.000 2.898 58 C HA 0.877 5.340 4.460 0.005 0.000 0.304 58 C C -0.430 174.658 174.990 0.165 0.000 1.237 58 C CA -0.530 58.556 59.018 0.113 0.000 1.529 58 C CB 1.761 29.523 27.740 0.036 0.000 2.021 58 C HN 0.824 nan 8.230 nan 0.000 0.474 59 V N 2.130 122.114 119.914 0.116 0.000 2.888 59 V HA 0.811 4.933 4.120 0.005 0.000 0.309 59 V C -0.226 175.893 176.094 0.043 0.000 1.114 59 V CA -0.274 62.103 62.300 0.130 0.000 0.940 59 V CB 2.104 34.057 31.823 0.216 0.000 1.021 59 V HN 1.067 nan 8.190 nan 0.000 0.426 60 S N 3.935 119.649 115.700 0.024 0.000 2.709 60 S HA 0.839 5.312 4.470 0.005 0.000 0.302 60 S C -1.168 173.430 174.600 -0.003 0.000 1.127 60 S CA -0.888 57.306 58.200 -0.010 0.000 0.905 60 S CB 2.245 65.431 63.200 -0.023 0.000 1.151 60 S HN 0.429 nan 8.310 nan 0.000 0.510 61 I N 1.340 121.900 120.570 -0.018 0.000 2.389 61 I HA 0.518 4.691 4.170 0.005 0.000 0.288 61 I C 0.024 176.134 176.117 -0.012 0.000 0.999 61 I CA -0.433 60.858 61.300 -0.014 0.000 1.129 61 I CB 1.423 39.409 38.000 -0.023 0.000 1.288 61 I HN 0.842 nan 8.210 nan 0.000 0.444 62 R N 6.331 126.828 120.500 -0.005 0.000 2.451 62 R HA 0.289 4.632 4.340 0.005 0.000 0.307 62 R C -0.326 175.973 176.300 -0.002 0.000 0.965 62 R CA -0.503 55.596 56.100 -0.002 0.000 0.865 62 R CB 0.700 31.002 30.300 0.003 0.000 1.174 62 R HN 0.365 nan 8.270 nan 0.000 0.455 63 K N 2.925 123.323 120.400 -0.004 0.000 3.156 63 K HA -0.215 4.108 4.320 0.005 0.000 0.266 63 K C 0.477 177.074 176.600 -0.004 0.000 0.966 63 K CA 1.226 57.511 56.287 -0.003 0.000 0.719 63 K CB -1.664 30.835 32.500 -0.001 0.000 1.333 63 K HN 1.185 nan 8.250 nan 0.000 0.468 64 G N -0.907 107.889 108.800 -0.008 0.000 2.179 64 G HA2 -0.308 3.655 3.960 0.005 0.000 0.260 64 G HA3 -0.308 3.655 3.960 0.005 0.000 0.260 64 G C -0.110 174.785 174.900 -0.009 0.000 0.977 64 G CA 0.703 45.797 45.100 -0.010 0.000 0.641 64 G HN 0.258 nan 8.290 nan 0.000 0.533 65 K N 0.416 120.813 120.400 -0.005 0.000 2.316 65 K HA 0.435 4.758 4.320 0.005 0.000 0.251 65 K C 0.153 176.753 176.600 -0.000 0.000 0.934 65 K CA -0.644 55.642 56.287 -0.002 0.000 0.802 65 K CB 1.613 34.116 32.500 0.004 0.000 1.171 65 K HN 0.397 nan 8.250 nan 0.000 0.426 66 Q N 2.151 121.951 119.800 -0.000 0.000 2.296 66 Q HA 0.280 4.623 4.340 0.005 0.000 0.262 66 Q C -0.182 175.831 176.000 0.022 0.000 0.981 66 Q CA -0.117 55.689 55.803 0.006 0.000 0.905 66 Q CB 0.735 29.470 28.738 -0.005 0.000 1.186 66 Q HN 0.269 nan 8.270 nan 0.000 0.399 67 I N 3.244 123.832 120.570 0.030 0.000 2.362 67 I HA 0.242 4.415 4.170 0.005 0.000 0.289 67 I C -0.197 175.958 176.117 0.064 0.000 0.994 67 I CA -0.812 60.514 61.300 0.043 0.000 1.158 67 I CB 0.876 38.896 38.000 0.034 0.000 1.315 67 I HN 0.662 nan 8.210 nan 0.000 0.451 68 N N 3.514 122.266 118.700 0.087 0.000 2.335 68 N HA 0.605 5.348 4.740 0.005 0.000 0.304 68 N C -1.056 174.521 175.510 0.111 0.000 1.135 68 N CA -0.580 52.550 53.050 0.133 0.000 0.817 68 N CB 2.163 40.768 38.487 0.197 0.000 1.294 68 N HN 0.395 nan 8.380 nan 0.000 0.497 69 S N 1.008 116.786 115.700 0.130 0.000 2.677 69 S HA 0.679 5.151 4.470 0.005 0.000 0.283 69 S C -1.688 172.987 174.600 0.125 0.000 1.159 69 S CA -0.885 57.322 58.200 0.011 0.000 1.001 69 S CB -0.336 62.857 63.200 -0.012 0.000 1.032 69 S HN 0.602 nan 8.310 nan 0.000 0.487 70 F N 1.864 121.770 119.950 -0.074 0.000 2.613 70 F HA 0.898 5.428 4.527 0.004 0.000 0.314 70 F C -0.806 174.854 175.800 -0.233 0.000 1.075 70 F CA -0.820 57.161 58.000 -0.032 0.000 0.945 70 F CB 1.474 40.648 39.000 0.288 0.000 1.310 70 F HN 0.551 nan 8.300 nan 0.000 0.467 71 E N 1.614 121.712 120.200 -0.170 0.000 2.347 71 E HA 0.450 4.803 4.350 0.005 0.000 0.285 71 E C -2.477 173.856 176.600 -0.446 0.000 0.925 71 E CA -0.585 55.643 56.400 -0.287 0.000 0.779 71 E CB 1.944 31.453 29.700 -0.318 0.000 1.233 71 E HN 0.747 nan 8.360 nan 0.000 0.414 72 Y N 2.542 122.893 120.300 0.086 0.000 2.492 72 Y HA 0.471 5.023 4.550 0.004 0.000 0.346 72 Y C -0.441 175.501 175.900 0.070 0.000 0.997 72 Y CA -0.864 57.290 58.100 0.091 0.000 1.025 72 Y CB 1.925 40.440 38.460 0.091 0.000 1.263 72 Y HN 0.520 nan 8.280 nan 0.000 0.454 73 I N 4.632 125.316 120.570 0.191 0.000 2.359 73 I HA 0.528 4.701 4.170 0.005 0.000 0.294 73 I C -1.234 174.990 176.117 0.178 0.000 0.987 73 I CA -0.542 60.853 61.300 0.158 0.000 1.225 73 I CB 0.487 38.553 38.000 0.111 0.000 1.366 73 I HN 0.534 nan 8.210 nan 0.000 0.466 74 I N 7.838 128.500 120.570 0.153 0.000 2.410 74 I HA 0.387 4.560 4.170 0.005 0.000 0.286 74 I C -0.610 175.686 176.117 0.298 0.000 1.009 74 I CA -0.573 60.816 61.300 0.148 0.000 1.111 74 I CB 1.454 39.455 38.000 0.000 0.000 1.262 74 I HN 0.464 nan 8.210 nan 0.000 0.443 75 K N 8.099 128.681 120.400 0.304 0.000 2.463 75 K HA 0.715 5.038 4.320 0.005 0.000 0.255 75 K C -1.363 175.470 176.600 0.388 0.000 0.942 75 K CA -0.409 56.047 56.287 0.281 0.000 0.814 75 K CB 1.345 33.937 32.500 0.153 0.000 1.122 75 K HN 0.548 nan 8.250 nan 0.000 0.425 76 F N -0.247 119.758 119.950 0.092 0.000 2.923 76 F HA 0.560 5.089 4.527 0.004 0.000 0.323 76 F C -1.061 174.851 175.800 0.188 0.000 1.189 76 F CA -1.261 56.811 58.000 0.121 0.000 0.930 76 F CB 1.144 40.204 39.000 0.099 0.000 1.414 76 F HN 0.278 nan 8.300 nan 0.000 0.496 77 E N 0.806 121.223 120.200 0.362 0.000 2.277 77 E HA 0.290 4.642 4.350 0.005 0.000 0.266 77 E C -1.686 175.100 176.600 0.310 0.000 0.901 77 E CA -0.998 55.537 56.400 0.226 0.000 0.782 77 E CB 2.493 32.380 29.700 0.312 0.000 1.228 77 E HN 0.644 nan 8.360 nan 0.000 0.424 78 W N 2.579 123.839 121.300 -0.067 0.000 2.639 78 W HA 0.738 5.401 4.660 0.004 0.000 0.347 78 W C -1.855 174.404 176.519 -0.433 0.000 1.067 78 W CA -0.919 56.284 57.345 -0.236 0.000 1.218 78 W CB 0.269 29.628 29.460 -0.168 0.000 1.393 78 W HN 0.343 nan 8.180 nan 0.000 0.557 79 L N 2.177 123.129 121.223 -0.452 0.000 2.403 79 L HA 0.594 4.937 4.340 0.005 0.000 0.253 79 L C -0.991 175.714 176.870 -0.274 0.000 1.045 79 L CA -1.018 53.450 54.840 -0.619 0.000 0.845 79 L CB 1.977 43.431 42.059 -1.009 0.000 1.447 79 L HN 0.498 nan 8.230 nan 0.000 0.411 80 Y N -1.995 118.201 120.300 -0.172 0.000 2.571 80 Y HA 0.816 5.369 4.550 0.005 0.000 0.341 80 Y C -0.799 175.283 175.900 0.303 0.000 1.076 80 Y CA -1.267 56.906 58.100 0.122 0.000 1.029 80 Y CB 1.777 40.352 38.460 0.192 0.000 1.308 80 Y HN 0.401 nan 8.280 nan 0.000 0.461 81 S N 1.988 117.931 115.700 0.406 0.000 2.478 81 S HA 0.435 4.908 4.470 0.005 0.000 0.312 81 S C -1.110 173.677 174.600 0.312 0.000 1.094 81 S CA -0.939 57.431 58.200 0.282 0.000 1.081 81 S CB 0.518 63.836 63.200 0.196 0.000 1.007 81 S HN 0.645 nan 8.310 nan 0.000 0.475 82 K N 3.501 124.088 120.400 0.311 0.000 2.171 82 K HA 0.060 4.382 4.320 0.005 0.000 0.274 82 K C 1.268 177.967 176.600 0.166 0.000 1.110 82 K CA -0.394 56.054 56.287 0.268 0.000 0.952 82 K CB 0.704 33.382 32.500 0.296 0.000 1.309 82 K HN 0.498 nan 8.250 nan 0.000 0.414 83 K N 2.706 123.190 120.400 0.140 0.000 2.044 83 K HA -0.230 4.093 4.320 0.005 0.000 0.210 83 K C 2.305 178.945 176.600 0.067 0.000 1.049 83 K CA 2.339 58.680 56.287 0.091 0.000 0.927 83 K CB -0.281 32.269 32.500 0.082 0.000 0.713 83 K HN 0.664 nan 8.250 nan 0.000 0.443 84 K N 0.638 121.080 120.400 0.070 0.000 2.439 84 K HA 0.032 4.355 4.320 0.005 0.000 0.197 84 K C 1.847 178.477 176.600 0.052 0.000 1.041 84 K CA 1.661 57.979 56.287 0.053 0.000 0.970 84 K CB -0.392 32.138 32.500 0.049 0.000 0.773 84 K HN 0.811 nan 8.250 nan 0.000 0.479 85 E N -1.523 118.718 120.200 0.068 0.000 2.526 85 E HA 0.229 4.582 4.350 0.005 0.000 0.208 85 E C 0.607 177.236 176.600 0.049 0.000 0.997 85 E CA 0.010 56.448 56.400 0.064 0.000 0.961 85 E CB 0.851 30.605 29.700 0.090 0.000 1.030 85 E HN 0.499 nan 8.360 nan 0.000 0.483 86 G N 2.802 111.626 108.800 0.041 0.000 2.295 86 G HA2 -0.313 3.649 3.960 0.005 0.000 0.287 86 G HA3 -0.313 3.649 3.960 0.005 0.000 0.287 86 G C -0.381 174.508 174.900 -0.018 0.000 1.055 86 G CA 0.556 45.660 45.100 0.008 0.000 0.922 86 G HN 0.155 nan 8.290 nan 0.000 0.503 87 K N 0.564 120.960 120.400 -0.007 0.000 2.471 87 K HA 0.509 4.832 4.320 0.005 0.000 0.252 87 K C -1.321 175.167 176.600 -0.186 0.000 0.938 87 K CA -1.106 55.104 56.287 -0.129 0.000 0.796 87 K CB 2.161 34.619 32.500 -0.069 0.000 1.161 87 K HN 0.069 nan 8.250 nan 0.000 0.425 88 D N 1.904 122.106 120.400 -0.331 0.000 2.185 88 D HA 0.354 4.996 4.640 0.005 0.000 0.247 88 D C -0.745 175.206 176.300 -0.583 0.000 1.027 88 D CA -0.122 53.733 54.000 -0.242 0.000 0.861 88 D CB 1.156 41.939 40.800 -0.028 0.000 1.202 88 D HN 0.330 nan 8.370 nan 0.000 0.453 89 Y N 0.050 120.084 120.300 -0.444 0.000 2.512 89 Y HA 0.321 4.874 4.550 0.005 0.000 0.348 89 Y C -0.249 175.383 175.900 -0.447 0.000 0.990 89 Y CA -1.298 56.485 58.100 -0.527 0.000 1.033 89 Y CB 1.603 39.479 38.460 -0.973 0.000 1.259 89 Y HN 0.224 nan 8.280 nan 0.000 0.461 90 F N 1.523 121.340 119.950 -0.222 0.000 2.443 90 F HA 0.481 5.011 4.527 0.005 0.000 0.353 90 F C 0.789 176.362 175.800 -0.378 0.000 1.101 90 F CA 0.215 58.036 58.000 -0.297 0.000 1.226 90 F CB 1.065 39.939 39.000 -0.210 0.000 1.140 90 F HN 0.638 nan 8.300 nan 0.000 0.557 91 G N 2.483 110.331 108.800 -1.585 0.000 2.763 91 G HA2 0.490 4.452 3.960 0.005 0.000 0.205 91 G HA3 0.490 4.452 3.960 0.005 0.000 0.205 91 G C 0.371 174.012 174.900 -2.098 0.000 1.137 91 G CA 0.432 44.224 45.100 -2.179 0.000 0.839 91 G HN 1.241 nan 8.290 nan 0.000 0.596 92 G N -0.639 106.718 108.800 -2.405 0.000 2.404 92 G HA2 0.468 4.431 3.960 0.005 0.000 0.253 92 G HA3 0.468 4.431 3.960 0.005 0.000 0.253 92 G C -0.925 173.659 174.900 -0.526 0.000 1.253 92 G CA 0.409 44.865 45.100 -1.072 0.000 0.917 92 G HN 1.101 nan 8.290 nan 0.000 0.480 93 S N -1.335 114.367 115.700 0.002 0.000 2.607 93 S HA 0.847 5.320 4.470 0.005 0.000 0.303 93 S C -0.827 173.819 174.600 0.076 0.000 1.086 93 S CA -0.637 57.601 58.200 0.062 0.000 0.995 93 S CB 2.020 65.253 63.200 0.055 0.000 1.084 93 S HN 1.432 nan 8.310 nan 0.000 0.507 94 V N 1.427 121.219 119.914 -0.204 0.000 2.638 94 V HA 0.623 4.746 4.120 0.005 0.000 0.306 94 V C -0.597 175.257 176.094 -0.400 0.000 1.052 94 V CA -0.556 61.483 62.300 -0.435 0.000 0.885 94 V CB 1.562 32.728 31.823 -1.096 0.000 0.999 94 V HN 1.037 nan 8.190 nan 0.000 0.424 95 E N 4.322 124.437 120.200 -0.142 0.000 2.246 95 E HA 0.570 4.923 4.350 0.005 0.000 0.266 95 E C -1.663 174.988 176.600 0.084 0.000 0.880 95 E CA -0.652 55.751 56.400 0.005 0.000 0.762 95 E CB 1.959 31.680 29.700 0.035 0.000 1.180 95 E HN 0.712 nan 8.360 nan 0.000 0.416 96 I N 7.300 127.965 120.570 0.159 0.000 2.371 96 I HA 0.254 4.427 4.170 0.005 0.000 0.282 96 I C -1.774 174.436 176.117 0.155 0.000 1.031 96 I CA -2.052 59.361 61.300 0.188 0.000 1.180 96 I CB 1.592 39.709 38.000 0.194 0.000 1.336 96 I HN 0.377 nan 8.210 nan 0.000 0.467 97 P HA -0.006 nan 4.420 nan 0.000 0.231 97 P C 0.125 177.486 177.300 0.102 0.000 1.168 97 P CA 0.937 64.103 63.100 0.111 0.000 0.779 97 P CB 0.387 32.144 31.700 0.093 0.000 0.844 98 D N -0.674 119.798 120.400 0.119 0.000 2.714 98 D HA 0.149 4.792 4.640 0.005 0.000 0.264 98 D C -1.697 174.627 176.300 0.040 0.000 1.231 98 D CA -0.675 53.372 54.000 0.078 0.000 0.802 98 D CB -0.520 40.330 40.800 0.082 0.000 1.319 98 D HN -0.228 nan 8.370 nan 0.000 0.528 99 F N 2.719 122.580 119.950 -0.148 0.000 2.350 99 F HA 0.536 5.066 4.527 0.004 0.000 0.365 99 F C -0.218 175.500 175.800 -0.136 0.000 1.122 99 F CA -0.318 57.504 58.000 -0.297 0.000 1.139 99 F CB 0.440 39.230 39.000 -0.350 0.000 1.220 99 F HN 0.131 nan 8.300 nan 0.000 0.499 100 S N 2.225 117.519 115.700 -0.676 0.000 2.651 100 S HA 0.361 4.834 4.470 0.005 0.000 0.279 100 S C 0.622 174.347 174.600 -1.459 0.000 1.148 100 S CA -0.277 57.329 58.200 -0.990 0.000 0.837 100 S CB 1.393 64.170 63.200 -0.705 0.000 1.138 100 S HN 0.429 nan 8.310 nan 0.000 0.478 101 T N 1.511 114.889 114.554 -1.961 0.000 2.653 101 T HA -0.098 4.255 4.350 0.005 0.000 0.268 101 T C 1.247 175.654 174.700 -0.489 0.000 1.035 101 T CA 2.315 63.701 62.100 -1.190 0.000 1.154 101 T CB -0.740 67.611 68.868 -0.861 0.000 0.862 101 T HN 0.568 nan 8.240 nan 0.000 0.441 102 F N 2.053 121.810 119.950 -0.322 0.000 2.128 102 F HA 0.003 4.533 4.527 0.005 0.000 0.295 102 F C 2.926 178.663 175.800 -0.105 0.000 1.100 102 F CA 0.748 58.651 58.000 -0.162 0.000 1.260 102 F CB -1.553 37.370 39.000 -0.128 0.000 1.009 102 F HN 0.227 nan 8.300 nan 0.000 0.476 103 S N 0.122 115.835 115.700 0.022 0.000 2.461 103 S HA -0.059 4.413 4.470 0.005 0.000 0.228 103 S C 1.894 176.591 174.600 0.161 0.000 1.005 103 S CA 0.549 58.812 58.200 0.106 0.000 0.942 103 S CB -0.783 62.498 63.200 0.135 0.000 0.776 103 S HN 0.256 nan 8.310 nan 0.000 0.514 104 L N 2.590 123.810 121.223 -0.004 0.000 2.156 104 L HA 0.162 4.505 4.340 0.005 0.000 0.208 104 L C 2.801 179.756 176.870 0.142 0.000 1.095 104 L CA 2.142 57.042 54.840 0.100 0.000 0.770 104 L CB -1.413 40.655 42.059 0.015 0.000 0.914 104 L HN 0.488 nan 8.230 nan 0.000 0.439 105 E N -0.078 120.180 120.200 0.096 0.000 2.051 105 E HA -0.205 4.148 4.350 0.005 0.000 0.192 105 E C 1.997 178.652 176.600 0.092 0.000 0.991 105 E CA 1.677 58.136 56.400 0.097 0.000 0.799 105 E CB -1.267 28.486 29.700 0.089 0.000 0.748 105 E HN 0.705 nan 8.360 nan 0.000 0.449 106 E N 0.387 120.640 120.200 0.089 0.000 2.489 106 E HA 0.090 4.443 4.350 0.005 0.000 0.193 106 E C 1.071 177.710 176.600 0.065 0.000 1.057 106 E CA 0.464 56.905 56.400 0.069 0.000 0.866 106 E CB -0.836 28.898 29.700 0.057 0.000 0.916 106 E HN 0.582 nan 8.360 nan 0.000 0.500 107 N N 0.625 119.389 118.700 0.106 0.000 2.678 107 N HA -0.224 4.518 4.740 0.005 0.000 0.249 107 N C -0.191 175.267 175.510 -0.087 0.000 1.119 107 N CA 0.894 53.987 53.050 0.072 0.000 0.718 107 N CB -0.565 37.952 38.487 0.051 0.000 1.060 107 N HN 0.680 nan 8.380 nan 0.000 0.552 108 D N -0.995 119.400 120.400 -0.009 0.000 2.424 108 D HA 0.019 4.662 4.640 0.005 0.000 0.220 108 D C 0.513 176.806 176.300 -0.012 0.000 1.150 108 D CA -0.334 53.639 54.000 -0.046 0.000 0.831 108 D CB -0.645 40.160 40.800 0.010 0.000 0.981 108 D HN 0.468 nan 8.370 nan 0.000 0.500 109 Y N 0.107 120.454 120.300 0.078 0.000 2.379 109 Y HA 0.563 5.116 4.550 0.005 0.000 0.337 109 Y C 0.563 176.515 175.900 0.086 0.000 1.238 109 Y CA -1.936 56.219 58.100 0.092 0.000 1.405 109 Y CB 0.492 39.037 38.460 0.141 0.000 1.310 109 Y HN 0.021 nan 8.280 nan 0.000 0.569 110 A N 4.089 127.056 122.820 0.245 0.000 2.425 110 A HA 0.515 4.837 4.320 0.005 0.000 0.249 110 A C -0.475 177.243 177.584 0.224 0.000 1.084 110 A CA -0.532 51.599 52.037 0.158 0.000 0.781 110 A CB -0.390 18.684 19.000 0.124 0.000 1.019 110 A HN 0.793 nan 8.150 nan 0.000 0.490 111 I N 2.991 123.637 120.570 0.127 0.000 2.439 111 I HA 0.210 4.383 4.170 0.005 0.000 0.283 111 I C -0.783 175.371 176.117 0.061 0.000 1.023 111 I CA -0.554 60.818 61.300 0.120 0.000 1.100 111 I CB 1.604 39.661 38.000 0.095 0.000 1.238 111 I HN 0.532 nan 8.210 nan 0.000 0.445 112 N N 8.033 126.766 118.700 0.055 0.000 2.437 112 N HA 0.544 5.287 4.740 0.005 0.000 0.259 112 N C -0.761 174.766 175.510 0.028 0.000 0.983 112 N CA -0.261 52.817 53.050 0.046 0.000 0.937 112 N CB 2.175 40.690 38.487 0.047 0.000 1.122 112 N HN 0.463 nan 8.380 nan 0.000 0.499 113 I N 1.523 122.135 120.570 0.070 0.000 2.378 113 I HA 0.260 4.433 4.170 0.005 0.000 0.291 113 I C 0.246 176.431 176.117 0.113 0.000 0.992 113 I CA -0.597 60.758 61.300 0.092 0.000 1.154 113 I CB 1.522 39.561 38.000 0.065 0.000 1.315 113 I HN 0.146 nan 8.210 nan 0.000 0.448 114 E N 5.829 126.109 120.200 0.134 0.000 2.263 114 E HA 0.555 4.907 4.350 0.005 0.000 0.264 114 E C -0.920 175.805 176.600 0.209 0.000 0.923 114 E CA -1.026 55.419 56.400 0.075 0.000 0.802 114 E CB 2.510 32.237 29.700 0.046 0.000 1.228 114 E HN 0.450 nan 8.360 nan 0.000 0.417 115 R N 0.145 120.691 120.500 0.076 0.000 2.474 115 R HA 0.205 4.548 4.340 0.005 0.000 0.295 115 R C 1.170 177.474 176.300 0.008 0.000 0.980 115 R CA -0.287 55.878 56.100 0.107 0.000 0.934 115 R CB 1.119 31.455 30.300 0.059 0.000 1.101 115 R HN 0.469 nan 8.270 nan 0.000 0.469 116 T N 0.597 115.112 114.554 -0.065 0.000 2.881 116 T HA -0.118 4.234 4.350 0.005 0.000 0.270 116 T C 0.035 174.758 174.700 0.038 0.000 1.068 116 T CA 1.801 63.909 62.100 0.014 0.000 1.131 116 T CB -0.129 68.797 68.868 0.097 0.000 0.871 116 T HN 0.821 nan 8.240 nan 0.000 0.479 117 D N -1.564 118.848 120.400 0.021 0.000 2.664 117 D HA 0.278 4.921 4.640 0.005 0.000 0.292 117 D C -0.253 176.054 176.300 0.012 0.000 1.214 117 D CA -0.737 53.277 54.000 0.022 0.000 0.932 117 D CB 0.406 41.226 40.800 0.033 0.000 1.420 117 D HN 0.020 nan 8.370 nan 0.000 0.471 118 E N -0.389 119.817 120.200 0.009 0.000 2.437 118 E HA 0.143 4.495 4.350 0.005 0.000 0.189 118 E C -0.006 176.600 176.600 0.011 0.000 1.054 118 E CA -0.242 56.160 56.400 0.003 0.000 0.874 118 E CB 0.203 29.902 29.700 -0.001 0.000 1.011 118 E HN 0.478 nan 8.360 nan 0.000 0.474 119 S N 0.496 116.208 115.700 0.019 0.000 2.573 119 S HA 0.007 4.480 4.470 0.005 0.000 0.277 119 S C 1.188 175.804 174.600 0.027 0.000 1.346 119 S CA -0.516 57.697 58.200 0.021 0.000 1.034 119 S CB 1.272 64.486 63.200 0.024 0.000 0.879 119 S HN 0.008 nan 8.310 nan 0.000 0.528 120 E N 2.108 122.322 120.200 0.023 0.000 2.085 120 E HA -0.140 4.212 4.350 0.005 0.000 0.194 120 E C 1.705 178.338 176.600 0.055 0.000 0.994 120 E CA 1.208 57.627 56.400 0.032 0.000 0.801 120 E CB -0.562 29.144 29.700 0.010 0.000 0.743 120 E HN 0.739 nan 8.360 nan 0.000 0.453 121 N N 0.593 119.312 118.700 0.032 0.000 2.069 121 N HA -0.138 4.605 4.740 0.005 0.000 0.191 121 N C 2.038 177.580 175.510 0.052 0.000 1.031 121 N CA 0.838 53.910 53.050 0.036 0.000 0.852 121 N CB -0.467 38.010 38.487 -0.016 0.000 1.018 121 N HN 0.195 nan 8.380 nan 0.000 0.423 122 L N 0.392 121.643 121.223 0.047 0.000 2.156 122 L HA -0.012 4.331 4.340 0.005 0.000 0.208 122 L C 2.589 179.532 176.870 0.120 0.000 1.095 122 L CA 0.639 55.534 54.840 0.092 0.000 0.770 122 L CB -0.298 41.832 42.059 0.119 0.000 0.914 122 L HN 0.176 nan 8.230 nan 0.000 0.439 123 R N 0.374 120.934 120.500 0.099 0.000 2.091 123 R HA -0.236 4.106 4.340 0.005 0.000 0.238 123 R C 2.395 178.772 176.300 0.130 0.000 1.136 123 R CA 1.901 58.062 56.100 0.101 0.000 0.959 123 R CB -0.507 29.838 30.300 0.075 0.000 0.856 123 R HN 0.252 nan 8.270 nan 0.000 0.437 124 F N 1.340 121.286 119.950 -0.006 0.000 2.102 124 F HA -0.144 4.386 4.527 0.004 0.000 0.298 124 F C 2.056 177.820 175.800 -0.060 0.000 1.105 124 F CA 1.407 59.388 58.000 -0.032 0.000 1.239 124 F CB -0.368 38.601 39.000 -0.051 0.000 0.991 124 F HN -0.050 nan 8.300 nan 0.000 0.474 125 I N -0.871 119.553 120.570 -0.243 0.000 2.179 125 I HA -0.330 3.843 4.170 0.005 0.000 0.242 125 I C 2.333 178.219 176.117 -0.386 0.000 1.088 125 I CA 1.837 62.898 61.300 -0.398 0.000 1.357 125 I CB -0.796 37.035 38.000 -0.282 0.000 1.051 125 I HN 0.244 nan 8.210 nan 0.000 0.409 126 Y N 2.018 122.117 120.300 -0.335 0.000 2.097 126 Y HA -0.343 4.209 4.550 0.004 0.000 0.282 126 Y C 2.287 178.011 175.900 -0.293 0.000 1.152 126 Y CA 2.044 59.939 58.100 -0.341 0.000 1.136 126 Y CB -0.282 38.058 38.460 -0.200 0.000 0.975 126 Y HN 0.186 nan 8.280 nan 0.000 0.498 127 D N -0.696 119.635 120.400 -0.115 0.000 2.117 127 D HA -0.161 4.482 4.640 0.005 0.000 0.197 127 D C 2.433 178.547 176.300 -0.310 0.000 0.987 127 D CA 1.840 55.740 54.000 -0.167 0.000 0.829 127 D CB -0.477 40.309 40.800 -0.023 0.000 0.961 127 D HN 0.510 nan 8.370 nan 0.000 0.460 128 S N -0.769 114.662 115.700 -0.448 0.000 2.446 128 S HA 0.053 4.526 4.470 0.005 0.000 0.225 128 S C 1.990 176.357 174.600 -0.389 0.000 1.016 128 S CA 0.401 58.319 58.200 -0.469 0.000 0.943 128 S CB 0.099 62.801 63.200 -0.829 0.000 0.786 128 S HN 0.240 nan 8.310 nan 0.000 0.508 129 I N -0.408 119.904 120.570 -0.430 0.000 3.873 129 I HA 0.233 4.405 4.170 0.005 0.000 0.284 129 I C 1.942 177.836 176.117 -0.372 0.000 1.186 129 I CA 0.115 61.209 61.300 -0.343 0.000 1.362 129 I CB 0.027 37.839 38.000 -0.313 0.000 1.432 129 I HN 0.139 nan 8.210 nan 0.000 0.454 130 L N 1.795 122.704 121.223 -0.522 0.000 2.068 130 L HA -0.105 4.238 4.340 0.005 0.000 0.204 130 L C 2.567 179.087 176.870 -0.584 0.000 1.076 130 L CA 1.350 55.843 54.840 -0.577 0.000 0.753 130 L CB -0.529 41.060 42.059 -0.783 0.000 0.910 130 L HN 0.262 nan 8.230 nan 0.000 0.439 131 K N 0.334 120.246 120.400 -0.813 0.000 2.280 131 K HA -0.205 4.118 4.320 0.005 0.000 0.202 131 K C 1.950 178.344 176.600 -0.343 0.000 1.047 131 K CA 1.457 57.334 56.287 -0.685 0.000 0.942 131 K CB 0.089 32.133 32.500 -0.759 0.000 0.739 131 K HN 0.248 nan 8.250 nan 0.000 0.457 132 K N 0.538 120.764 120.400 -0.290 0.000 2.378 132 K HA -0.017 4.306 4.320 0.005 0.000 0.222 132 K C 2.079 178.587 176.600 -0.153 0.000 1.178 132 K CA 0.227 56.403 56.287 -0.185 0.000 0.827 132 K CB 0.155 32.564 32.500 -0.151 0.000 1.412 132 K HN 0.113 nan 8.250 nan 0.000 0.443 133 E N 0.118 120.227 120.200 -0.152 0.000 2.077 133 E HA -0.150 4.203 4.350 0.005 0.000 0.193 133 E C 1.741 178.287 176.600 -0.090 0.000 0.989 133 E CA 1.579 57.915 56.400 -0.107 0.000 0.800 133 E CB -0.246 29.394 29.700 -0.101 0.000 0.746 133 E HN 0.491 nan 8.360 nan 0.000 0.452 134 G N 1.197 109.921 108.800 -0.128 0.000 2.446 134 G HA2 -0.298 3.665 3.960 0.005 0.000 0.217 134 G HA3 -0.298 3.665 3.960 0.005 0.000 0.217 134 G C 1.546 176.418 174.900 -0.046 0.000 1.168 134 G CA 1.044 46.104 45.100 -0.068 0.000 0.771 134 G HN 0.205 nan 8.290 nan 0.000 0.551 135 K N 0.282 120.623 120.400 -0.099 0.000 2.057 135 K HA -0.068 4.255 4.320 0.005 0.000 0.207 135 K C 2.472 179.036 176.600 -0.060 0.000 1.049 135 K CA 1.333 57.573 56.287 -0.077 0.000 0.931 135 K CB -0.168 32.271 32.500 -0.102 0.000 0.714 135 K HN 0.391 nan 8.250 nan 0.000 0.440 136 E N 0.698 120.860 120.200 -0.064 0.000 2.085 136 E HA -0.170 4.182 4.350 0.005 0.000 0.194 136 E C 1.946 178.536 176.600 -0.017 0.000 0.994 136 E CA 1.131 57.504 56.400 -0.045 0.000 0.801 136 E CB 0.159 29.832 29.700 -0.045 0.000 0.743 136 E HN 0.136 nan 8.360 nan 0.000 0.453 137 K N 0.353 120.748 120.400 -0.008 0.000 2.103 137 K HA -0.072 4.251 4.320 0.005 0.000 0.204 137 K C 2.167 178.769 176.600 0.003 0.000 1.052 137 K CA 0.707 57.002 56.287 0.014 0.000 0.945 137 K CB -0.174 32.351 32.500 0.042 0.000 0.722 137 K HN 0.209 nan 8.250 nan 0.000 0.443 138 I N 1.493 122.049 120.570 -0.023 0.000 2.179 138 I HA -0.298 3.875 4.170 0.005 0.000 0.242 138 I C 2.317 178.446 176.117 0.019 0.000 1.088 138 I CA 1.446 62.706 61.300 -0.066 0.000 1.357 138 I CB -0.159 37.794 38.000 -0.079 0.000 1.051 138 I HN 0.126 nan 8.210 nan 0.000 0.409 139 K N 0.247 120.683 120.400 0.060 0.000 2.057 139 K HA -0.241 4.082 4.320 0.005 0.000 0.207 139 K C 2.084 178.768 176.600 0.140 0.000 1.049 139 K CA 1.467 57.839 56.287 0.141 0.000 0.931 139 K CB -0.206 32.299 32.500 0.008 0.000 0.714 139 K HN 0.347 nan 8.250 nan 0.000 0.440 140 E N 0.723 120.968 120.200 0.075 0.000 2.077 140 E HA -0.222 4.130 4.350 0.005 0.000 0.193 140 E C 2.200 178.848 176.600 0.079 0.000 0.989 140 E CA 1.460 57.905 56.400 0.076 0.000 0.800 140 E CB -0.047 29.681 29.700 0.046 0.000 0.746 140 E HN 0.491 nan 8.360 nan 0.000 0.452 141 C N -0.187 119.136 119.300 0.039 0.000 2.448 141 C HA 0.091 4.554 4.460 0.005 0.000 0.280 141 C C 2.159 177.167 174.990 0.031 0.000 1.398 141 C CA -0.045 58.976 59.018 0.005 0.000 1.774 141 C CB -0.899 26.802 27.740 -0.064 0.000 1.888 141 C HN 0.379 nan 8.230 nan 0.000 0.519 142 L N 1.104 122.380 121.223 0.088 0.000 2.585 142 L HA 0.107 4.450 4.340 0.005 0.000 0.226 142 L C 2.718 179.833 176.870 0.408 0.000 1.113 142 L CA 0.745 55.692 54.840 0.179 0.000 0.876 142 L CB -0.454 41.584 42.059 -0.036 0.000 1.072 142 L HN 0.472 nan 8.230 nan 0.000 0.468 143 K N -0.628 119.967 120.400 0.325 0.000 2.280 143 K HA -0.106 4.216 4.320 0.005 0.000 0.202 143 K C 0.961 177.747 176.600 0.311 0.000 1.047 143 K CA 1.287 57.771 56.287 0.329 0.000 0.942 143 K CB -0.126 32.510 32.500 0.227 0.000 0.739 143 K HN 0.162 nan 8.250 nan 0.000 0.457 144 N N 0.236 119.120 118.700 0.307 0.000 2.314 144 N HA 0.016 4.758 4.740 0.005 0.000 0.200 144 N C 0.641 176.297 175.510 0.242 0.000 1.135 144 N CA -0.046 53.157 53.050 0.255 0.000 0.835 144 N CB -0.182 38.440 38.487 0.225 0.000 0.989 144 N HN 0.218 nan 8.380 nan 0.000 0.478 145 F N 1.811 121.866 119.950 0.175 0.000 2.091 145 F HA -0.274 4.256 4.527 0.004 0.000 0.299 145 F C 2.453 178.135 175.800 -0.197 0.000 1.103 145 F CA 1.810 59.763 58.000 -0.079 0.000 1.228 145 F CB 0.074 39.114 39.000 0.068 0.000 0.984 145 F HN 0.120 nan 8.300 nan 0.000 0.477 146 Q N -0.058 119.786 119.800 0.073 0.000 2.046 146 Q HA -0.195 4.147 4.340 0.005 0.000 0.200 146 Q C 2.118 178.064 176.000 -0.090 0.000 0.975 146 Q CA 1.635 57.451 55.803 0.022 0.000 0.836 146 Q CB -0.148 28.747 28.738 0.261 0.000 0.896 146 Q HN 0.362 nan 8.270 nan 0.000 0.428 147 E N 1.107 121.292 120.200 -0.026 0.000 2.085 147 E HA -0.191 4.162 4.350 0.005 0.000 0.194 147 E C 1.697 178.215 176.600 -0.136 0.000 0.994 147 E CA 1.311 57.681 56.400 -0.050 0.000 0.801 147 E CB -0.275 29.433 29.700 0.013 0.000 0.743 147 E HN 0.500 nan 8.360 nan 0.000 0.453 148 D N 0.546 120.844 120.400 -0.170 0.000 2.144 148 D HA -0.117 4.526 4.640 0.005 0.000 0.200 148 D C 2.126 178.114 176.300 -0.520 0.000 0.978 148 D CA 0.338 54.219 54.000 -0.199 0.000 0.833 148 D CB -0.289 40.498 40.800 -0.022 0.000 0.961 148 D HN 0.085 nan 8.370 nan 0.000 0.470 149 L N 0.813 121.599 121.223 -0.727 0.000 2.042 149 L HA -0.141 4.202 4.340 0.005 0.000 0.210 149 L C 2.130 178.592 176.870 -0.681 0.000 1.076 149 L CA 1.458 55.684 54.840 -1.024 0.000 0.749 149 L CB -0.543 41.079 42.059 -0.727 0.000 0.893 149 L HN -0.008 nan 8.230 nan 0.000 0.432 150 L N -0.861 120.127 121.223 -0.391 0.000 2.093 150 L HA -0.203 4.139 4.340 0.005 0.000 0.208 150 L C 2.594 179.293 176.870 -0.286 0.000 1.085 150 L CA 1.339 56.023 54.840 -0.260 0.000 0.755 150 L CB -0.628 41.350 42.059 -0.135 0.000 0.904 150 L HN 0.269 nan 8.230 nan 0.000 0.435 151 K N -0.867 119.362 120.400 -0.286 0.000 2.057 151 K HA -0.222 4.101 4.320 0.005 0.000 0.206 151 K C 2.120 178.514 176.600 -0.344 0.000 1.050 151 K CA 1.384 57.525 56.287 -0.243 0.000 0.935 151 K CB -0.267 32.137 32.500 -0.160 0.000 0.715 151 K HN 0.254 nan 8.250 nan 0.000 0.439 152 H N 1.491 120.154 119.070 -0.679 0.000 2.352 152 H HA -0.162 4.396 4.556 0.004 0.000 0.299 152 H C 1.782 176.637 175.328 -0.789 0.000 1.097 152 H CA 2.220 57.728 56.048 -0.900 0.000 1.311 152 H CB -0.285 28.415 29.762 -1.769 0.000 1.377 152 H HN 0.225 nan 8.280 nan 0.000 0.504 153 D N -0.225 119.673 120.400 -0.837 0.000 2.104 153 D HA -0.183 4.459 4.640 0.005 0.000 0.194 153 D C 2.253 178.356 176.300 -0.327 0.000 0.994 153 D CA 1.611 55.271 54.000 -0.566 0.000 0.830 153 D CB -0.151 40.500 40.800 -0.249 0.000 0.959 153 D HN 0.354 nan 8.370 nan 0.000 0.452 154 K N -0.267 119.968 120.400 -0.276 0.000 2.074 154 K HA -0.205 4.117 4.320 0.005 0.000 0.209 154 K C 1.864 178.345 176.600 -0.197 0.000 1.048 154 K CA 1.564 57.738 56.287 -0.188 0.000 0.926 154 K CB -0.017 32.392 32.500 -0.152 0.000 0.713 154 K HN 0.125 nan 8.250 nan 0.000 0.444 155 N N 0.772 119.309 118.700 -0.272 0.000 2.149 155 N HA -0.190 4.553 4.740 0.005 0.000 0.188 155 N C 1.617 176.990 175.510 -0.229 0.000 1.019 155 N CA 1.322 54.226 53.050 -0.244 0.000 0.857 155 N CB -0.215 38.103 38.487 -0.281 0.000 0.997 155 N HN 0.300 nan 8.380 nan 0.000 0.426 156 E N 0.596 120.617 120.200 -0.297 0.000 2.107 156 E HA 0.045 4.398 4.350 0.005 0.000 0.191 156 E C 1.755 178.303 176.600 -0.088 0.000 0.982 156 E CA 0.941 57.243 56.400 -0.164 0.000 0.809 156 E CB -0.246 29.415 29.700 -0.064 0.000 0.756 156 E HN 0.107 nan 8.360 nan 0.000 0.459 157 S N 0.770 116.412 115.700 -0.096 0.000 2.359 157 S HA -0.150 4.323 4.470 0.005 0.000 0.224 157 S C 1.662 176.225 174.600 -0.062 0.000 1.035 157 S CA 1.234 59.392 58.200 -0.070 0.000 1.018 157 S CB -0.482 62.676 63.200 -0.071 0.000 0.876 157 S HN 0.359 nan 8.310 nan 0.000 0.448 158 N N 1.381 120.038 118.700 -0.073 0.000 2.069 158 N HA -0.120 4.623 4.740 0.005 0.000 0.191 158 N C 1.633 177.117 175.510 -0.043 0.000 1.031 158 N CA 1.071 54.087 53.050 -0.057 0.000 0.852 158 N CB -0.395 38.054 38.487 -0.063 0.000 1.018 158 N HN 0.451 nan 8.380 nan 0.000 0.423 159 K N 1.213 121.585 120.400 -0.048 0.000 2.063 159 K HA -0.122 4.200 4.320 0.005 0.000 0.208 159 K C 1.426 178.017 176.600 -0.014 0.000 1.048 159 K CA 1.341 57.611 56.287 -0.027 0.000 0.928 159 K CB 0.079 32.564 32.500 -0.025 0.000 0.713 159 K HN 0.294 nan 8.250 nan 0.000 0.442 160 E N -0.380 119.809 120.200 -0.018 0.000 2.230 160 E HA -0.057 4.296 4.350 0.005 0.000 0.192 160 E C 1.491 178.084 176.600 -0.011 0.000 0.987 160 E CA 0.712 57.106 56.400 -0.009 0.000 0.841 160 E CB 0.318 30.008 29.700 -0.016 0.000 0.783 160 E HN 0.301 nan 8.360 nan 0.000 0.481 161 L N -1.240 119.971 121.223 -0.019 0.000 2.993 161 L HA 0.209 4.552 4.340 0.005 0.000 0.264 161 L C 1.923 178.782 176.870 -0.017 0.000 1.154 161 L CA 0.368 55.197 54.840 -0.018 0.000 0.972 161 L CB 0.680 42.725 42.059 -0.024 0.000 1.373 161 L HN -0.063 nan 8.230 nan 0.000 0.564 162 K N -0.154 120.235 120.400 -0.019 0.000 2.462 162 K HA 0.344 4.667 4.320 0.005 0.000 0.201 162 K C 0.689 177.281 176.600 -0.014 0.000 1.268 162 K CA 0.153 56.430 56.287 -0.018 0.000 0.933 162 K CB 0.447 32.933 32.500 -0.024 0.000 1.162 162 K HN -0.029 nan 8.250 nan 0.000 0.527 163 I N 3.209 123.771 120.570 -0.013 0.000 2.416 163 I HA 0.343 4.515 4.170 0.005 0.000 0.288 163 I C 0.793 176.907 176.117 -0.004 0.000 1.051 163 I CA -0.299 60.996 61.300 -0.009 0.000 1.375 163 I CB 0.561 38.556 38.000 -0.008 0.000 1.407 163 I HN 0.481 nan 8.210 nan 0.000 0.516 164 K N 0.000 120.398 120.400 -0.003 0.000 2.780 164 K HA 0.000 4.323 4.320 0.005 0.000 0.191 164 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 164 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 164 K HN 0.000 nan 8.250 nan 0.000 0.543