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 3fxi_1_C DATA FIRST_RESID 19 DATA SEQUENCE QKQYWVcNSS DASISYTYcD KMQYPISINV NPcIELKGSK GLLHIFYIPR DATA SEQUENCE RDLKQLYFNL YITVNTMNLP KRKEVIcRGS DDDYSFcRAL KGETVNTTIS DATA SEQUENCE FSFKGIKFSK GKYKCVVEAI SGSPEEMLFc LEFVILHQPN 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 19 Q HA 0.000 nan 4.340 nan 0.000 0.214 19 Q C 0.000 175.980 176.000 -0.033 0.000 1.003 19 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 19 Q CB 0.000 28.726 28.738 -0.019 0.000 1.108 20 K N 1.627 121.971 120.400 -0.092 0.000 2.489 20 K HA 0.042 4.358 4.320 -0.007 0.000 0.278 20 K C -0.566 175.817 176.600 -0.362 0.000 1.000 20 K CA 0.309 56.434 56.287 -0.270 0.000 1.012 20 K CB 0.436 32.678 32.500 -0.431 0.000 0.903 20 K HN 0.223 nan 8.250 nan 0.000 0.485 21 Q N 3.073 122.666 119.800 -0.345 0.000 2.256 21 Q HA 0.160 4.495 4.340 -0.007 0.000 0.254 21 Q C -1.307 174.431 176.000 -0.437 0.000 0.916 21 Q CA -0.491 55.150 55.803 -0.271 0.000 0.932 21 Q CB 0.945 29.604 28.738 -0.132 0.000 1.207 21 Q HN 0.451 nan 8.270 nan 0.000 0.426 22 Y N 0.854 120.931 120.300 -0.373 0.000 2.342 22 Y HA 0.212 4.758 4.550 -0.007 0.000 0.334 22 Y C -0.413 175.369 175.900 -0.196 0.000 1.067 22 Y CA -0.807 57.059 58.100 -0.388 0.000 1.128 22 Y CB 0.807 38.763 38.460 -0.840 0.000 1.200 22 Y HN 0.595 nan 8.280 nan 0.000 0.464 23 W N 4.680 125.948 121.300 -0.054 0.000 2.308 23 W HA 0.498 5.155 4.660 -0.006 0.000 0.311 23 W C -0.355 176.212 176.519 0.080 0.000 1.088 23 W CA -0.817 56.531 57.345 0.005 0.000 1.309 23 W CB 0.748 30.205 29.460 -0.005 0.000 1.229 23 W HN 0.458 nan 8.180 nan 0.000 0.427 24 V N 5.101 124.875 119.914 -0.233 0.000 2.251 24 V HA -0.053 4.063 4.120 -0.007 0.000 0.237 24 V C 0.962 176.581 176.094 -0.791 0.000 1.040 24 V CA 1.735 63.871 62.300 -0.273 0.000 1.005 24 V CB -1.145 30.657 31.823 -0.036 0.000 0.645 24 V HN 0.742 nan 8.190 nan 0.000 0.458 25 c N -1.890 116.148 118.600 -0.935 0.000 3.249 25 c HA 0.537 5.103 4.570 -0.007 0.000 0.350 25 c C -1.265 172.562 174.090 -0.438 0.000 1.431 25 c CA -1.341 54.390 56.329 -0.997 0.000 1.209 25 c CB 0.862 43.097 42.510 -0.458 0.000 1.546 25 c HN 0.518 nan 8.230 nan 0.000 0.450 26 N N 0.190 118.819 118.700 -0.119 0.000 2.225 26 N HA 0.722 5.457 4.740 -0.007 0.000 0.298 26 N C -0.093 175.469 175.510 0.087 0.000 1.076 26 N CA -0.147 52.982 53.050 0.131 0.000 0.792 26 N CB 2.556 41.255 38.487 0.353 0.000 1.498 26 N HN 0.983 nan 8.380 nan 0.000 0.474 27 S N 0.156 115.909 115.700 0.088 0.000 4.400 27 S HA 0.346 4.812 4.470 -0.007 0.000 0.209 27 S C 0.788 175.438 174.600 0.082 0.000 1.056 27 S CA -0.117 58.128 58.200 0.075 0.000 1.814 27 S CB 0.306 63.548 63.200 0.070 0.000 0.808 27 S HN 0.522 nan 8.310 nan 0.000 0.749 28 S N -0.647 115.100 115.700 0.077 0.000 2.632 28 S HA 0.377 4.843 4.470 -0.007 0.000 0.237 28 S C 0.031 174.675 174.600 0.073 0.000 1.037 28 S CA -0.085 58.156 58.200 0.068 0.000 1.009 28 S CB 0.036 63.269 63.200 0.056 0.000 0.974 28 S HN 0.471 nan 8.310 nan 0.000 0.544 29 D N 1.778 122.241 120.400 0.105 0.000 2.463 29 D HA 0.597 5.233 4.640 -0.007 0.000 0.237 29 D C 0.657 177.077 176.300 0.200 0.000 1.013 29 D CA 0.932 55.027 54.000 0.159 0.000 0.910 29 D CB 0.918 41.859 40.800 0.236 0.000 1.080 29 D HN 0.529 nan 8.370 nan 0.000 0.498 30 A N -0.787 122.128 122.820 0.158 0.000 2.564 30 A HA 0.731 5.046 4.320 -0.007 0.000 0.288 30 A C -1.256 176.406 177.584 0.130 0.000 1.164 30 A CA -0.550 51.578 52.037 0.152 0.000 0.712 30 A CB 1.815 20.892 19.000 0.128 0.000 1.303 30 A HN -0.116 nan 8.150 nan 0.000 0.418 31 S N -0.009 115.777 115.700 0.143 0.000 2.707 31 S HA 0.670 5.136 4.470 -0.007 0.000 0.303 31 S C -1.248 173.444 174.600 0.152 0.000 1.132 31 S CA -0.401 57.908 58.200 0.181 0.000 1.046 31 S CB 0.048 63.382 63.200 0.222 0.000 1.004 31 S HN 0.510 nan 8.310 nan 0.000 0.483 32 I N 4.329 124.955 120.570 0.095 0.000 2.378 32 I HA 0.552 4.718 4.170 -0.007 0.000 0.291 32 I C 0.009 176.200 176.117 0.122 0.000 0.992 32 I CA -0.361 61.002 61.300 0.104 0.000 1.154 32 I CB 2.059 40.092 38.000 0.054 0.000 1.315 32 I HN 0.713 nan 8.210 nan 0.000 0.448 33 S N 5.227 121.042 115.700 0.192 0.000 2.607 33 S HA 0.800 5.266 4.470 -0.007 0.000 0.273 33 S C -1.191 173.461 174.600 0.087 0.000 1.148 33 S CA -0.758 57.534 58.200 0.152 0.000 0.833 33 S CB 2.188 65.484 63.200 0.162 0.000 1.130 33 S HN 0.636 nan 8.310 nan 0.000 0.470 34 Y N -1.541 118.664 120.300 -0.157 0.000 2.597 34 Y HA 0.853 5.399 4.550 -0.006 0.000 0.340 34 Y C -0.429 175.380 175.900 -0.150 0.000 1.097 34 Y CA -0.507 57.352 58.100 -0.402 0.000 1.037 34 Y CB 1.105 38.905 38.460 -1.100 0.000 1.305 34 Y HN 1.087 nan 8.280 nan 0.000 0.463 35 T N -1.848 112.676 114.554 -0.050 0.000 2.693 35 T HA 0.655 5.001 4.350 -0.007 0.000 0.278 35 T C -1.675 173.047 174.700 0.036 0.000 0.994 35 T CA -0.786 61.360 62.100 0.077 0.000 1.033 35 T CB 1.408 70.325 68.868 0.082 0.000 1.342 35 T HN 0.625 nan 8.240 nan 0.000 0.538 36 Y N -0.558 119.798 120.300 0.094 0.000 2.496 36 Y HA 0.539 5.085 4.550 -0.007 0.000 0.331 36 Y C 1.061 176.996 175.900 0.058 0.000 1.140 36 Y CA -1.085 57.061 58.100 0.077 0.000 1.166 36 Y CB 1.549 40.052 38.460 0.071 0.000 1.249 36 Y HN 1.015 nan 8.280 nan 0.000 0.479 37 c N -1.632 117.091 118.600 0.206 0.000 3.226 37 c HA 0.404 4.970 4.570 -0.007 0.000 0.258 37 c C -0.664 173.501 174.090 0.125 0.000 1.688 37 c CA -0.633 55.774 56.329 0.130 0.000 1.774 37 c CB -1.472 41.090 42.510 0.087 0.000 3.167 37 c HN 0.741 nan 8.230 nan 0.000 0.509 38 D N 0.441 120.942 120.400 0.168 0.000 2.477 38 D HA 0.379 5.015 4.640 -0.007 0.000 0.234 38 D C 0.345 176.685 176.300 0.066 0.000 1.048 38 D CA -0.563 53.511 54.000 0.124 0.000 0.959 38 D CB 1.300 42.205 40.800 0.175 0.000 1.408 38 D HN -0.133 nan 8.370 nan 0.000 0.496 39 K N -0.078 120.337 120.400 0.025 0.000 1.969 39 K HA -0.003 4.313 4.320 -0.007 0.000 0.216 39 K C 0.653 177.191 176.600 -0.103 0.000 1.048 39 K CA 1.137 57.409 56.287 -0.025 0.000 0.948 39 K CB -0.449 32.041 32.500 -0.017 0.000 0.726 39 K HN 0.341 nan 8.250 nan 0.000 0.442 40 M N 1.965 121.466 119.600 -0.165 0.000 2.238 40 M HA 0.020 4.496 4.480 -0.007 0.000 0.350 40 M C -0.413 175.604 176.300 -0.472 0.000 1.321 40 M CA 0.944 55.986 55.300 -0.430 0.000 1.097 40 M CB 0.874 33.047 32.600 -0.710 0.000 1.713 40 M HN 0.082 nan 8.290 nan 0.000 0.455 41 Q N 3.265 122.750 119.800 -0.526 0.000 2.715 41 Q HA 0.230 4.566 4.340 -0.007 0.000 0.399 41 Q C -1.247 174.499 176.000 -0.424 0.000 1.017 41 Q CA -0.304 55.140 55.803 -0.598 0.000 1.077 41 Q CB -0.017 28.222 28.738 -0.831 0.000 1.350 41 Q HN 0.591 nan 8.270 nan 0.000 0.421 42 Y N 2.389 122.704 120.300 0.026 0.000 2.805 42 Y HA -0.040 4.506 4.550 -0.007 0.000 0.331 42 Y C -1.493 174.542 175.900 0.225 0.000 1.241 42 Y CA -1.541 56.622 58.100 0.104 0.000 1.546 42 Y CB -0.265 38.285 38.460 0.149 0.000 1.248 42 Y HN 0.295 nan 8.280 nan 0.000 0.559 43 P HA 0.167 nan 4.420 nan 0.000 0.268 43 P C -0.569 176.933 177.300 0.338 0.000 1.205 43 P CA 0.325 63.591 63.100 0.277 0.000 0.771 43 P CB 1.190 33.001 31.700 0.185 0.000 0.858 44 I N -0.023 120.670 120.570 0.205 0.000 2.769 44 I HA 0.344 4.510 4.170 -0.007 0.000 0.298 44 I C -0.003 176.164 176.117 0.084 0.000 1.128 44 I CA -0.986 60.381 61.300 0.112 0.000 1.031 44 I CB 2.261 40.078 38.000 -0.306 0.000 1.235 44 I HN 0.211 nan 8.210 nan 0.000 0.423 45 S N 5.443 121.228 115.700 0.142 0.000 2.433 45 S HA 0.728 5.194 4.470 -0.007 0.000 0.310 45 S C -0.838 173.813 174.600 0.085 0.000 1.097 45 S CA -0.419 57.873 58.200 0.153 0.000 1.103 45 S CB 0.334 63.685 63.200 0.252 0.000 0.992 45 S HN 0.481 nan 8.310 nan 0.000 0.469 46 I N 4.806 125.413 120.570 0.061 0.000 2.468 46 I HA 0.381 4.547 4.170 -0.007 0.000 0.284 46 I C -1.063 175.087 176.117 0.056 0.000 1.038 46 I CA -0.706 60.603 61.300 0.015 0.000 1.083 46 I CB 1.843 39.785 38.000 -0.097 0.000 1.223 46 I HN 0.529 nan 8.210 nan 0.000 0.443 47 N N 5.012 123.760 118.700 0.080 0.000 2.269 47 N HA 0.663 5.398 4.740 -0.007 0.000 0.304 47 N C -1.215 174.340 175.510 0.076 0.000 1.072 47 N CA -0.583 52.503 53.050 0.061 0.000 0.802 47 N CB 2.862 41.385 38.487 0.059 0.000 1.348 47 N HN 0.137 nan 8.380 nan 0.000 0.484 48 V N 1.796 121.740 119.914 0.049 0.000 2.443 48 V HA 0.494 4.610 4.120 -0.007 0.000 0.293 48 V C -0.908 175.249 176.094 0.104 0.000 1.021 48 V CA -0.772 61.596 62.300 0.113 0.000 0.848 48 V CB 1.067 32.922 31.823 0.054 0.000 0.998 48 V HN 0.698 nan 8.190 nan 0.000 0.424 49 N N 5.911 124.690 118.700 0.132 0.000 2.504 49 N HA 0.562 5.298 4.740 -0.007 0.000 0.280 49 N C -2.799 172.724 175.510 0.021 0.000 1.052 49 N CA -1.025 52.062 53.050 0.061 0.000 0.887 49 N CB 2.951 41.457 38.487 0.031 0.000 1.323 49 N HN 0.436 nan 8.380 nan 0.000 0.509 50 P HA 0.133 nan 4.420 nan 0.000 0.277 50 P C -0.140 177.211 177.300 0.085 0.000 1.271 50 P CA -0.468 62.652 63.100 0.034 0.000 0.795 50 P CB 0.807 32.513 31.700 0.009 0.000 1.101 51 c N 1.361 119.994 118.600 0.054 0.000 2.662 51 c HA 0.148 4.714 4.570 -0.007 0.000 0.420 51 c C 1.086 175.232 174.090 0.093 0.000 1.314 51 c CA -0.630 55.730 56.329 0.053 0.000 1.963 51 c CB -1.569 40.941 42.510 0.001 0.000 2.686 51 c HN 0.297 nan 8.230 nan 0.000 0.609 52 I N 4.693 125.325 120.570 0.105 0.000 2.880 52 I HA 0.050 4.216 4.170 -0.007 0.000 0.296 52 I C 0.623 176.804 176.117 0.107 0.000 1.220 52 I CA 1.289 62.672 61.300 0.139 0.000 1.435 52 I CB -0.281 37.758 38.000 0.065 0.000 1.339 52 I HN 0.701 nan 8.210 nan 0.000 0.583 53 E N 4.600 124.873 120.200 0.122 0.000 2.244 53 E HA 0.200 4.545 4.350 -0.007 0.000 0.260 53 E C 0.123 176.811 176.600 0.147 0.000 0.884 53 E CA -0.702 55.758 56.400 0.100 0.000 0.777 53 E CB 1.751 31.484 29.700 0.056 0.000 1.197 53 E HN 0.321 nan 8.360 nan 0.000 0.416 54 L N 3.401 124.682 121.223 0.097 0.000 2.450 54 L HA -0.172 4.164 4.340 -0.007 0.000 0.224 54 L C 1.852 178.876 176.870 0.256 0.000 1.149 54 L CA 1.508 56.349 54.840 0.003 0.000 0.816 54 L CB -0.542 41.130 42.059 -0.644 0.000 0.932 54 L HN 0.379 nan 8.230 nan 0.000 0.449 55 K N -0.703 119.831 120.400 0.222 0.000 2.487 55 K HA 0.427 4.743 4.320 -0.007 0.000 0.192 55 K C 0.593 177.272 176.600 0.131 0.000 1.027 55 K CA 0.591 57.003 56.287 0.208 0.000 1.054 55 K CB -0.053 32.542 32.500 0.157 0.000 0.824 55 K HN 0.051 nan 8.250 nan 0.000 0.510 56 G N -0.054 108.780 108.800 0.055 0.000 3.101 56 G HA2 0.240 4.196 3.960 -0.007 0.000 0.672 56 G HA3 0.240 4.196 3.960 -0.007 0.000 0.672 56 G C -0.736 173.943 174.900 -0.368 0.000 1.331 56 G CA -0.473 44.494 45.100 -0.221 0.000 0.925 56 G HN 0.702 nan 8.290 nan 0.000 0.596 57 S N 0.058 115.304 115.700 -0.756 0.000 2.615 57 S HA 0.947 5.413 4.470 -0.007 0.000 0.269 57 S C -0.994 173.368 174.600 -0.397 0.000 1.161 57 S CA -0.344 57.604 58.200 -0.421 0.000 0.817 57 S CB 2.530 65.613 63.200 -0.195 0.000 1.131 57 S HN 2.191 nan 8.310 nan 0.000 0.467 58 K N -0.526 119.721 120.400 -0.255 0.000 2.589 58 K HA 0.804 5.119 4.320 -0.007 0.000 0.253 58 K C -0.275 176.011 176.600 -0.524 0.000 0.974 58 K CA -0.262 55.801 56.287 -0.372 0.000 0.835 58 K CB 1.266 33.617 32.500 -0.248 0.000 1.272 58 K HN 1.168 nan 8.250 nan 0.000 0.444 59 G N 2.051 110.153 108.800 -1.163 0.000 2.815 59 G HA2 0.604 4.560 3.960 -0.007 0.000 0.305 59 G HA3 0.604 4.560 3.960 -0.007 0.000 0.305 59 G C -1.626 172.746 174.900 -0.880 0.000 1.277 59 G CA -1.233 43.387 45.100 -0.799 0.000 0.795 59 G HN 0.430 nan 8.290 nan 0.000 0.528 60 L N 0.429 121.482 121.223 -0.283 0.000 2.322 60 L HA 0.586 4.922 4.340 -0.007 0.000 0.281 60 L C -0.935 176.075 176.870 0.234 0.000 1.014 60 L CA -0.853 53.973 54.840 -0.024 0.000 0.815 60 L CB 1.913 43.981 42.059 0.016 0.000 1.247 60 L HN 0.388 nan 8.230 nan 0.000 0.421 61 L N 3.723 125.134 121.223 0.314 0.000 2.283 61 L HA 0.382 4.717 4.340 -0.007 0.000 0.281 61 L C -0.372 176.579 176.870 0.135 0.000 1.033 61 L CA 0.009 55.000 54.840 0.251 0.000 0.848 61 L CB 0.487 42.666 42.059 0.199 0.000 1.226 61 L HN 0.469 nan 8.230 nan 0.000 0.429 62 H N 6.229 125.330 119.070 0.053 0.000 2.562 62 H HA 0.484 5.036 4.556 -0.007 0.000 0.314 62 H C -1.129 174.208 175.328 0.015 0.000 1.079 62 H CA -0.241 55.828 56.048 0.036 0.000 1.349 62 H CB 1.067 30.858 29.762 0.049 0.000 1.432 62 H HN 0.703 nan 8.280 nan 0.000 0.479 63 I N 5.284 125.678 120.570 -0.293 0.000 2.689 63 I HA 0.244 4.409 4.170 -0.007 0.000 0.299 63 I C -1.103 174.956 176.117 -0.097 0.000 1.059 63 I CA -0.966 60.254 61.300 -0.134 0.000 1.055 63 I CB 2.258 40.119 38.000 -0.233 0.000 1.243 63 I HN 0.413 nan 8.210 nan 0.000 0.425 64 F N 6.227 126.156 119.950 -0.036 0.000 2.562 64 F HA 0.627 5.150 4.527 -0.006 0.000 0.319 64 F C -1.626 174.247 175.800 0.122 0.000 1.154 64 F CA -0.386 57.642 58.000 0.047 0.000 0.931 64 F CB 1.209 40.290 39.000 0.135 0.000 1.198 64 F HN 0.374 nan 8.300 nan 0.000 0.444 65 Y N 6.068 126.041 120.300 -0.545 0.000 2.638 65 Y HA 0.618 5.164 4.550 -0.007 0.000 0.335 65 Y C -1.862 173.777 175.900 -0.434 0.000 1.155 65 Y CA -1.790 56.110 58.100 -0.332 0.000 1.046 65 Y CB 1.710 40.042 38.460 -0.213 0.000 1.303 65 Y HN 0.593 nan 8.280 nan 0.000 0.460 66 I N 7.156 127.319 120.570 -0.679 0.000 2.595 66 I HA 0.393 4.559 4.170 -0.007 0.000 0.276 66 I C -2.798 172.841 176.117 -0.795 0.000 1.109 66 I CA -2.128 58.845 61.300 -0.544 0.000 1.084 66 I CB 1.448 39.236 38.000 -0.352 0.000 1.206 66 I HN 0.354 nan 8.210 nan 0.000 0.486 67 P HA 0.072 nan 4.420 nan 0.000 0.271 67 P C -0.483 176.592 177.300 -0.375 0.000 1.238 67 P CA 0.028 62.874 63.100 -0.424 0.000 0.794 67 P CB 0.677 32.359 31.700 -0.030 0.000 0.959 68 R N -0.020 120.290 120.500 -0.316 0.000 2.535 68 R HA 0.317 4.653 4.340 -0.007 0.000 0.323 68 R C 0.947 177.170 176.300 -0.129 0.000 0.979 68 R CA -0.016 55.901 56.100 -0.304 0.000 1.120 68 R CB 0.709 30.688 30.300 -0.535 0.000 1.306 68 R HN 0.529 nan 8.270 nan 0.000 0.540 69 R N -0.072 120.387 120.500 -0.069 0.000 2.810 69 R HA 0.288 4.624 4.340 -0.007 0.000 0.266 69 R C -1.363 174.939 176.300 0.003 0.000 1.061 69 R CA -0.918 55.173 56.100 -0.015 0.000 0.943 69 R CB 1.208 31.517 30.300 0.015 0.000 1.237 69 R HN -0.131 nan 8.270 nan 0.000 0.459 70 D N 1.223 121.633 120.400 0.016 0.000 2.255 70 D HA 0.172 4.808 4.640 -0.007 0.000 0.249 70 D C 0.935 177.266 176.300 0.052 0.000 1.078 70 D CA -0.107 53.910 54.000 0.028 0.000 0.896 70 D CB 1.034 41.847 40.800 0.021 0.000 1.194 70 D HN 0.328 nan 8.370 nan 0.000 0.429 71 L N 1.081 122.351 121.223 0.079 0.000 2.610 71 L HA -0.003 4.333 4.340 -0.007 0.000 0.232 71 L C 1.210 178.130 176.870 0.083 0.000 1.149 71 L CA 0.153 55.060 54.840 0.111 0.000 0.872 71 L CB -0.391 41.787 42.059 0.199 0.000 0.992 71 L HN 0.265 nan 8.230 nan 0.000 0.447 72 K N 2.028 122.460 120.400 0.054 0.000 2.440 72 K HA -0.132 4.184 4.320 -0.007 0.000 0.275 72 K C 0.032 176.654 176.600 0.037 0.000 1.082 72 K CA 0.472 56.778 56.287 0.033 0.000 1.135 72 K CB 0.053 32.567 32.500 0.023 0.000 0.864 72 K HN 0.239 nan 8.250 nan 0.000 0.479 73 Q N 1.470 121.285 119.800 0.024 0.000 2.463 73 Q HA -0.230 4.106 4.340 -0.007 0.000 0.299 73 Q C -0.107 175.943 176.000 0.084 0.000 1.353 73 Q CA 0.342 56.164 55.803 0.031 0.000 0.828 73 Q CB -1.189 27.565 28.738 0.026 0.000 1.157 73 Q HN 0.648 nan 8.270 nan 0.000 0.436 74 L N 1.026 122.283 121.223 0.057 0.000 2.479 74 L HA 0.365 4.701 4.340 -0.007 0.000 0.270 74 L C 0.038 176.934 176.870 0.044 0.000 1.236 74 L CA 0.068 54.917 54.840 0.016 0.000 0.823 74 L CB 0.430 42.478 42.059 -0.018 0.000 1.098 74 L HN 0.370 nan 8.230 nan 0.000 0.500 75 Y N 0.294 120.420 120.300 -0.290 0.000 2.527 75 Y HA 0.368 4.916 4.550 -0.004 0.000 0.328 75 Y C -1.924 173.830 175.900 -0.243 0.000 1.216 75 Y CA -1.619 56.289 58.100 -0.319 0.000 1.152 75 Y CB 0.058 38.428 38.460 -0.150 0.000 1.342 75 Y HN 0.296 nan 8.280 nan 0.000 0.465 76 F N 2.650 122.583 119.950 -0.027 0.000 2.432 76 F HA 0.510 5.033 4.527 -0.007 0.000 0.329 76 F C 0.173 175.909 175.800 -0.106 0.000 1.076 76 F CA -1.026 56.880 58.000 -0.157 0.000 1.018 76 F CB 1.458 40.393 39.000 -0.108 0.000 1.201 76 F HN 0.520 nan 8.300 nan 0.000 0.489 77 N N 2.970 121.682 118.700 0.020 0.000 2.417 77 N HA 0.454 5.190 4.740 -0.007 0.000 0.274 77 N C -1.308 174.016 175.510 -0.310 0.000 0.987 77 N CA -0.372 52.598 53.050 -0.133 0.000 0.912 77 N CB 1.896 40.318 38.487 -0.108 0.000 1.177 77 N HN 0.447 nan 8.380 nan 0.000 0.490 78 L N 3.076 124.062 121.223 -0.395 0.000 2.313 78 L HA 0.437 4.773 4.340 -0.007 0.000 0.283 78 L C -0.876 175.695 176.870 -0.499 0.000 1.013 78 L CA -0.813 53.825 54.840 -0.337 0.000 0.816 78 L CB 0.882 42.848 42.059 -0.155 0.000 1.236 78 L HN 0.431 nan 8.230 nan 0.000 0.419 79 Y N 3.788 124.104 120.300 0.027 0.000 2.712 79 Y HA 0.428 4.974 4.550 -0.007 0.000 0.328 79 Y C -0.062 175.862 175.900 0.042 0.000 0.995 79 Y CA -0.835 57.286 58.100 0.036 0.000 1.283 79 Y CB 0.635 39.117 38.460 0.037 0.000 1.092 79 Y HN 0.369 nan 8.280 nan 0.000 0.519 80 I N 1.737 122.382 120.570 0.126 0.000 2.612 80 I HA 0.481 4.646 4.170 -0.007 0.000 0.295 80 I C 0.333 176.535 176.117 0.142 0.000 1.011 80 I CA -0.133 61.239 61.300 0.120 0.000 1.326 80 I CB 1.197 39.247 38.000 0.084 0.000 1.427 80 I HN 0.371 nan 8.210 nan 0.000 0.537 81 T N 3.680 118.328 114.554 0.157 0.000 3.109 81 T HA 0.470 4.816 4.350 -0.007 0.000 0.311 81 T C -0.917 173.848 174.700 0.109 0.000 1.011 81 T CA -0.517 61.655 62.100 0.120 0.000 1.026 81 T CB 1.465 70.385 68.868 0.087 0.000 1.047 81 T HN 0.242 nan 8.240 nan 0.000 0.448 82 V N 4.394 124.342 119.914 0.057 0.000 2.311 82 V HA 0.350 4.466 4.120 -0.007 0.000 0.275 82 V C 0.257 176.273 176.094 -0.130 0.000 1.022 82 V CA -1.196 61.045 62.300 -0.099 0.000 0.830 82 V CB 0.580 32.438 31.823 0.059 0.000 1.012 82 V HN 0.996 nan 8.190 nan 0.000 0.452 83 N N 3.556 122.129 118.700 -0.212 0.000 2.691 83 N HA -0.248 4.488 4.740 -0.007 0.000 0.277 83 N C 1.039 176.517 175.510 -0.053 0.000 1.029 83 N CA 1.392 54.369 53.050 -0.121 0.000 0.798 83 N CB -0.680 37.740 38.487 -0.113 0.000 0.922 83 N HN 1.058 nan 8.380 nan 0.000 0.562 84 T N -2.000 112.535 114.554 -0.031 0.000 9.545 84 T HA -0.298 4.048 4.350 -0.007 0.000 0.344 84 T C 0.342 175.046 174.700 0.008 0.000 1.908 84 T CA 1.662 63.758 62.100 -0.007 0.000 3.011 84 T CB -0.822 68.042 68.868 -0.006 0.000 2.298 84 T HN 0.479 nan 8.240 nan 0.000 0.992 85 M N 1.739 121.344 119.600 0.008 0.000 2.233 85 M HA 0.445 4.921 4.480 -0.007 0.000 0.350 85 M C 0.012 176.340 176.300 0.047 0.000 1.176 85 M CA 0.103 55.419 55.300 0.027 0.000 1.150 85 M CB 0.769 33.387 32.600 0.029 0.000 1.530 85 M HN 0.114 nan 8.290 nan 0.000 0.459 86 N N 2.491 121.222 118.700 0.053 0.000 2.372 86 N HA 0.591 5.327 4.740 -0.007 0.000 0.291 86 N C -1.550 174.003 175.510 0.073 0.000 1.024 86 N CA -0.336 52.756 53.050 0.070 0.000 0.873 86 N CB 1.148 39.675 38.487 0.067 0.000 1.206 86 N HN 0.474 nan 8.380 nan 0.000 0.486 87 L N 2.682 123.956 121.223 0.085 0.000 2.344 87 L HA 0.610 4.946 4.340 -0.007 0.000 0.272 87 L C -1.690 175.224 176.870 0.072 0.000 1.035 87 L CA -1.687 53.196 54.840 0.071 0.000 0.807 87 L CB 0.850 42.952 42.059 0.071 0.000 1.237 87 L HN 0.375 nan 8.230 nan 0.000 0.442 88 P HA 0.002 nan 4.420 nan 0.000 0.271 88 P C -0.862 176.459 177.300 0.035 0.000 1.238 88 P CA -0.372 62.759 63.100 0.052 0.000 0.794 88 P CB 0.397 32.116 31.700 0.032 0.000 0.959 89 K N 1.362 121.781 120.400 0.032 0.000 2.276 89 K HA 0.152 4.468 4.320 -0.007 0.000 0.259 89 K C -0.196 176.348 176.600 -0.093 0.000 1.001 89 K CA 0.023 56.265 56.287 -0.076 0.000 0.927 89 K CB 0.361 32.838 32.500 -0.037 0.000 0.969 89 K HN 0.310 nan 8.250 nan 0.000 0.490 90 R N 2.538 122.939 120.500 -0.165 0.000 2.532 90 R HA 0.191 4.527 4.340 -0.007 0.000 0.297 90 R C -1.132 175.126 176.300 -0.070 0.000 0.984 90 R CA -0.829 55.217 56.100 -0.090 0.000 0.884 90 R CB 1.859 32.113 30.300 -0.077 0.000 1.182 90 R HN 0.477 nan 8.270 nan 0.000 0.442 91 K N 2.657 123.048 120.400 -0.015 0.000 2.293 91 K HA 0.168 4.484 4.320 -0.007 0.000 0.267 91 K C -0.822 175.804 176.600 0.044 0.000 1.010 91 K CA -0.443 55.874 56.287 0.049 0.000 0.875 91 K CB 1.012 33.529 32.500 0.027 0.000 1.106 91 K HN 0.375 nan 8.250 nan 0.000 0.450 92 E N 3.442 123.698 120.200 0.093 0.000 2.129 92 E HA 0.194 4.540 4.350 -0.007 0.000 0.268 92 E C -0.868 175.758 176.600 0.042 0.000 0.900 92 E CA -0.724 55.715 56.400 0.065 0.000 0.755 92 E CB 1.929 31.693 29.700 0.106 0.000 1.117 92 E HN 0.323 nan 8.360 nan 0.000 0.410 93 V N 4.533 124.445 119.914 -0.004 0.000 2.432 93 V HA 0.332 4.448 4.120 -0.007 0.000 0.275 93 V C 0.202 176.270 176.094 -0.044 0.000 1.043 93 V CA -0.677 61.605 62.300 -0.031 0.000 0.925 93 V CB 0.864 32.644 31.823 -0.072 0.000 0.985 93 V HN 0.432 nan 8.190 nan 0.000 0.466 94 I N 2.735 123.260 120.570 -0.075 0.000 2.389 94 I HA 0.534 4.700 4.170 -0.007 0.000 0.288 94 I C -0.049 176.064 176.117 -0.006 0.000 0.999 94 I CA -0.798 60.503 61.300 0.002 0.000 1.129 94 I CB 0.752 38.740 38.000 -0.020 0.000 1.288 94 I HN 0.835 nan 8.210 nan 0.000 0.444 95 c N 5.258 123.838 118.600 -0.034 0.000 1.781 95 c HA -0.102 4.464 4.570 -0.007 0.000 0.252 95 c C 1.714 175.768 174.090 -0.060 0.000 0.701 95 c CA -0.381 55.909 56.329 -0.065 0.000 3.125 95 c CB -1.572 40.917 42.510 -0.035 0.000 1.781 95 c HN 1.023 nan 8.230 nan 0.000 0.294 96 R N 2.633 123.086 120.500 -0.078 0.000 2.161 96 R HA 0.384 4.720 4.340 -0.007 0.000 0.213 96 R C 1.689 177.952 176.300 -0.061 0.000 1.055 96 R CA 1.226 57.282 56.100 -0.074 0.000 0.996 96 R CB -0.017 30.235 30.300 -0.079 0.000 0.901 96 R HN 1.822 nan 8.270 nan 0.000 0.456 97 G N 0.194 108.959 108.800 -0.057 0.000 2.367 97 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.181 97 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.181 97 G C -0.126 174.748 174.900 -0.044 0.000 1.000 97 G CA -0.035 45.039 45.100 -0.044 0.000 0.693 97 G HN 0.351 nan 8.290 nan 0.000 0.480 98 S N 0.995 116.663 115.700 -0.053 0.000 2.736 98 S HA 0.506 4.972 4.470 -0.007 0.000 0.285 98 S C -0.470 174.095 174.600 -0.059 0.000 1.163 98 S CA 0.390 58.561 58.200 -0.049 0.000 1.025 98 S CB 0.921 64.095 63.200 -0.042 0.000 1.030 98 S HN 0.492 nan 8.310 nan 0.000 0.486 99 D N 3.142 123.508 120.400 -0.057 0.000 2.803 99 D HA -0.120 4.516 4.640 -0.007 0.000 0.233 99 D C -0.423 175.824 176.300 -0.089 0.000 1.182 99 D CA 1.274 55.236 54.000 -0.064 0.000 0.726 99 D CB -0.702 40.065 40.800 -0.055 0.000 0.987 99 D HN 0.636 nan 8.370 nan 0.000 0.412 100 D N 0.178 120.515 120.400 -0.106 0.000 2.360 100 D HA 0.041 4.677 4.640 -0.007 0.000 0.242 100 D C 1.365 177.547 176.300 -0.198 0.000 1.184 100 D CA -0.276 53.633 54.000 -0.151 0.000 0.930 100 D CB 0.728 41.433 40.800 -0.158 0.000 1.161 100 D HN 0.017 nan 8.370 nan 0.000 0.447 101 D N -0.437 119.786 120.400 -0.295 0.000 2.097 101 D HA -0.101 4.535 4.640 -0.007 0.000 0.197 101 D C 0.212 176.267 176.300 -0.407 0.000 0.984 101 D CA 1.203 54.965 54.000 -0.397 0.000 0.826 101 D CB -0.169 40.264 40.800 -0.612 0.000 0.973 101 D HN 0.436 nan 8.370 nan 0.000 0.460 102 Y N 0.390 120.507 120.300 -0.305 0.000 2.301 102 Y HA 0.099 4.645 4.550 -0.006 0.000 0.325 102 Y C 1.918 177.535 175.900 -0.472 0.000 1.203 102 Y CA -0.617 57.188 58.100 -0.492 0.000 1.255 102 Y CB 1.332 39.144 38.460 -1.080 0.000 1.232 102 Y HN -0.122 nan 8.280 nan 0.000 0.501 103 S N 1.724 117.356 115.700 -0.114 0.000 2.461 103 S HA -0.182 4.284 4.470 -0.007 0.000 0.228 103 S C 1.373 175.953 174.600 -0.034 0.000 1.005 103 S CA 0.556 58.725 58.200 -0.053 0.000 0.942 103 S CB -0.656 62.567 63.200 0.039 0.000 0.776 103 S HN 0.731 nan 8.310 nan 0.000 0.514 104 F N 0.766 120.758 119.950 0.070 0.000 2.699 104 F HA 0.329 4.852 4.527 -0.007 0.000 0.298 104 F C 1.891 177.714 175.800 0.039 0.000 1.154 104 F CA -1.083 56.936 58.000 0.032 0.000 1.457 104 F CB -1.524 37.475 39.000 -0.001 0.000 1.106 104 F HN 0.184 nan 8.300 nan 0.000 0.585 105 c N 0.973 119.481 118.600 -0.154 0.000 2.435 105 c HA -0.075 4.491 4.570 -0.007 0.000 0.279 105 c C 2.719 176.821 174.090 0.021 0.000 1.321 105 c CA 0.734 57.039 56.329 -0.040 0.000 1.752 105 c CB -1.337 41.090 42.510 -0.138 0.000 1.959 105 c HN 0.507 nan 8.230 nan 0.000 0.500 106 R N 1.133 121.636 120.500 0.004 0.000 2.285 106 R HA 0.101 4.437 4.340 -0.007 0.000 0.213 106 R C 1.043 177.365 176.300 0.036 0.000 1.068 106 R CA 0.403 56.510 56.100 0.013 0.000 1.004 106 R CB -0.227 30.074 30.300 0.002 0.000 0.873 106 R HN 0.497 nan 8.270 nan 0.000 0.467 107 A N 1.341 124.203 122.820 0.070 0.000 2.540 107 A HA 0.118 4.434 4.320 -0.007 0.000 0.239 107 A C 0.134 177.742 177.584 0.039 0.000 1.061 107 A CA 0.235 52.309 52.037 0.062 0.000 0.758 107 A CB 0.139 19.198 19.000 0.098 0.000 0.991 107 A HN 0.179 nan 8.150 nan 0.000 0.502 108 L N 1.871 123.102 121.223 0.014 0.000 2.416 108 L HA 0.323 4.659 4.340 -0.007 0.000 0.263 108 L C 1.897 178.755 176.870 -0.019 0.000 1.065 108 L CA -0.790 54.051 54.840 0.001 0.000 0.798 108 L CB 0.637 42.693 42.059 -0.005 0.000 1.267 108 L HN 1.007 nan 8.230 nan 0.000 0.467 109 K N 0.882 121.267 120.400 -0.025 0.000 2.071 109 K HA -0.212 4.104 4.320 -0.007 0.000 0.217 109 K C 1.145 177.694 176.600 -0.085 0.000 1.054 109 K CA 2.145 58.402 56.287 -0.050 0.000 0.937 109 K CB -0.264 32.211 32.500 -0.041 0.000 0.719 109 K HN 0.897 nan 8.250 nan 0.000 0.454 110 G N 0.568 109.325 108.800 -0.071 0.000 3.575 110 G HA2 0.030 3.986 3.960 -0.007 0.000 0.273 110 G HA3 0.030 3.986 3.960 -0.007 0.000 0.273 110 G C -0.468 174.381 174.900 -0.085 0.000 1.053 110 G CA -0.426 44.620 45.100 -0.090 0.000 0.803 110 G HN 0.347 nan 8.290 nan 0.000 0.528 111 E N 0.992 121.147 120.200 -0.076 0.000 2.338 111 E HA 0.268 4.614 4.350 -0.007 0.000 0.272 111 E C -0.241 176.293 176.600 -0.111 0.000 1.029 111 E CA -0.264 56.097 56.400 -0.066 0.000 0.872 111 E CB 0.623 30.303 29.700 -0.034 0.000 1.015 111 E HN 0.019 nan 8.360 nan 0.000 0.417 112 T N 3.194 117.682 114.554 -0.109 0.000 2.834 112 T HA 0.162 4.507 4.350 -0.007 0.000 0.298 112 T C -0.421 174.161 174.700 -0.196 0.000 0.966 112 T CA -0.399 61.583 62.100 -0.198 0.000 1.141 112 T CB 0.544 69.345 68.868 -0.112 0.000 0.905 112 T HN 0.194 nan 8.240 nan 0.000 0.535 113 V N 5.205 124.928 119.914 -0.318 0.000 2.275 113 V HA 0.349 4.465 4.120 -0.007 0.000 0.272 113 V C 0.208 176.126 176.094 -0.294 0.000 1.028 113 V CA -0.946 61.229 62.300 -0.209 0.000 0.810 113 V CB 0.623 32.370 31.823 -0.128 0.000 1.043 113 V HN 0.748 nan 8.190 nan 0.000 0.453 114 N N 3.119 121.744 118.700 -0.126 0.000 2.706 114 N HA 0.358 5.093 4.740 -0.007 0.000 0.240 114 N C -0.626 174.861 175.510 -0.039 0.000 1.039 114 N CA 0.137 53.202 53.050 0.023 0.000 0.888 114 N CB 1.695 40.349 38.487 0.279 0.000 1.128 114 N HN 0.633 nan 8.380 nan 0.000 0.512 115 T N 0.743 115.177 114.554 -0.200 0.000 2.887 115 T HA 0.604 4.949 4.350 -0.007 0.000 0.292 115 T C -1.109 173.422 174.700 -0.283 0.000 1.087 115 T CA -0.225 61.786 62.100 -0.148 0.000 1.009 115 T CB 1.064 69.917 68.868 -0.025 0.000 1.203 115 T HN 0.245 nan 8.240 nan 0.000 0.518 116 T N 2.874 117.380 114.554 -0.079 0.000 2.864 116 T HA 0.555 4.901 4.350 -0.007 0.000 0.299 116 T C -0.576 174.145 174.700 0.034 0.000 1.011 116 T CA -0.332 61.761 62.100 -0.011 0.000 0.975 116 T CB 0.161 69.088 68.868 0.098 0.000 0.962 116 T HN 0.461 nan 8.240 nan 0.000 0.448 117 I N 3.139 123.721 120.570 0.021 0.000 2.359 117 I HA 0.390 4.556 4.170 -0.007 0.000 0.294 117 I C 0.739 176.933 176.117 0.129 0.000 0.987 117 I CA -0.648 60.677 61.300 0.042 0.000 1.225 117 I CB 1.638 39.597 38.000 -0.069 0.000 1.366 117 I HN 0.580 nan 8.210 nan 0.000 0.466 118 S N 5.862 121.645 115.700 0.138 0.000 2.585 118 S HA 0.776 5.242 4.470 -0.007 0.000 0.277 118 S C -0.568 174.142 174.600 0.183 0.000 1.241 118 S CA -0.619 57.630 58.200 0.082 0.000 1.041 118 S CB 1.215 64.432 63.200 0.029 0.000 0.987 118 S HN 0.496 nan 8.310 nan 0.000 0.512 119 F N -1.254 118.742 119.950 0.077 0.000 2.650 119 F HA 0.919 5.441 4.527 -0.007 0.000 0.320 119 F C -0.473 175.381 175.800 0.091 0.000 1.091 119 F CA -0.904 57.159 58.000 0.104 0.000 0.962 119 F CB 1.454 40.524 39.000 0.116 0.000 1.363 119 F HN 0.801 nan 8.300 nan 0.000 0.482 120 S N 1.260 117.193 115.700 0.388 0.000 2.580 120 S HA 0.760 5.226 4.470 -0.007 0.000 0.281 120 S C -1.794 173.012 174.600 0.344 0.000 1.129 120 S CA -0.560 57.755 58.200 0.192 0.000 0.862 120 S CB 0.901 64.122 63.200 0.036 0.000 1.090 120 S HN 1.744 nan 8.310 nan 0.000 0.451 121 F N 1.039 121.067 119.950 0.131 0.000 2.770 121 F HA 0.857 5.380 4.527 -0.007 0.000 0.313 121 F C -1.358 174.491 175.800 0.082 0.000 1.154 121 F CA -0.692 57.367 58.000 0.099 0.000 0.923 121 F CB 0.652 39.713 39.000 0.102 0.000 1.301 121 F HN 0.935 nan 8.300 nan 0.000 0.449 122 K N -0.062 120.520 120.400 0.304 0.000 2.772 122 K HA 0.612 4.928 4.320 -0.007 0.000 0.292 122 K C -0.089 176.614 176.600 0.171 0.000 1.049 122 K CA -0.707 55.688 56.287 0.180 0.000 0.846 122 K CB 1.159 33.685 32.500 0.042 0.000 1.514 122 K HN 2.204 nan 8.250 nan 0.000 0.373 123 G N 0.006 108.874 108.800 0.112 0.000 2.195 123 G HA2 -0.123 3.833 3.960 -0.007 0.000 0.224 123 G HA3 -0.123 3.833 3.960 -0.007 0.000 0.224 123 G C -0.297 174.602 174.900 -0.002 0.000 0.990 123 G CA 0.154 45.286 45.100 0.053 0.000 0.639 123 G HN 0.477 nan 8.290 nan 0.000 0.514 124 I N 0.914 121.470 120.570 -0.023 0.000 2.509 124 I HA 0.402 4.568 4.170 -0.007 0.000 0.293 124 I C 0.064 175.942 176.117 -0.398 0.000 1.020 124 I CA -0.956 60.185 61.300 -0.266 0.000 1.088 124 I CB 2.070 39.790 38.000 -0.466 0.000 1.267 124 I HN 0.002 nan 8.210 nan 0.000 0.430 125 K N 6.305 126.487 120.400 -0.362 0.000 2.201 125 K HA 0.501 4.817 4.320 -0.007 0.000 0.278 125 K C -1.628 174.746 176.600 -0.376 0.000 1.027 125 K CA -0.247 55.925 56.287 -0.192 0.000 0.909 125 K CB 0.823 33.294 32.500 -0.048 0.000 1.062 125 K HN 0.303 nan 8.250 nan 0.000 0.465 126 F N 0.941 120.925 119.950 0.055 0.000 2.507 126 F HA 0.305 4.828 4.527 -0.007 0.000 0.327 126 F C 0.804 176.756 175.800 0.253 0.000 1.068 126 F CA -0.683 57.366 58.000 0.081 0.000 0.965 126 F CB 1.695 40.598 39.000 -0.162 0.000 1.192 126 F HN 0.413 nan 8.300 nan 0.000 0.476 127 S N 0.574 116.562 115.700 0.480 0.000 2.606 127 S HA 0.132 4.597 4.470 -0.007 0.000 0.257 127 S C -0.152 174.729 174.600 0.468 0.000 1.327 127 S CA -0.750 57.662 58.200 0.354 0.000 0.984 127 S CB 0.501 63.837 63.200 0.227 0.000 0.941 127 S HN 0.549 nan 8.310 nan 0.000 0.576 128 K N -0.076 120.482 120.400 0.262 0.000 2.118 128 K HA 0.553 4.869 4.320 -0.007 0.000 0.267 128 K C 0.239 176.905 176.600 0.110 0.000 0.991 128 K CA 0.084 56.484 56.287 0.190 0.000 0.916 128 K CB 0.494 33.034 32.500 0.068 0.000 1.041 128 K HN 0.840 nan 8.250 nan 0.000 0.455 129 G N 2.057 110.911 108.800 0.091 0.000 2.302 129 G HA2 -0.021 3.935 3.960 -0.007 0.000 0.264 129 G HA3 -0.021 3.935 3.960 -0.007 0.000 0.264 129 G C -1.815 173.054 174.900 -0.053 0.000 1.335 129 G CA -0.841 44.240 45.100 -0.032 0.000 0.982 129 G HN 0.598 nan 8.290 nan 0.000 0.473 130 K N 0.095 120.400 120.400 -0.159 0.000 2.265 130 K HA 0.676 4.992 4.320 -0.007 0.000 0.267 130 K C -1.451 175.013 176.600 -0.227 0.000 0.994 130 K CA -0.663 55.568 56.287 -0.092 0.000 0.860 130 K CB 0.790 33.270 32.500 -0.033 0.000 1.099 130 K HN 0.448 nan 8.250 nan 0.000 0.448 131 Y N 2.955 123.287 120.300 0.053 0.000 2.377 131 Y HA 0.299 4.845 4.550 -0.007 0.000 0.339 131 Y C -0.336 175.592 175.900 0.046 0.000 1.011 131 Y CA -0.635 57.487 58.100 0.036 0.000 1.093 131 Y CB 1.753 40.207 38.460 -0.009 0.000 1.201 131 Y HN 0.504 nan 8.280 nan 0.000 0.455 132 K N 1.806 122.323 120.400 0.194 0.000 2.397 132 K HA 0.683 4.999 4.320 -0.007 0.000 0.253 132 K C -1.789 174.907 176.600 0.160 0.000 0.932 132 K CA -0.598 55.784 56.287 0.159 0.000 0.795 132 K CB 1.477 34.044 32.500 0.111 0.000 1.159 132 K HN 0.634 nan 8.250 nan 0.000 0.424 133 C N 4.418 123.819 119.300 0.167 0.000 2.344 133 C HA 0.577 5.033 4.460 -0.007 0.000 0.326 133 C C -0.750 174.350 174.990 0.183 0.000 1.201 133 C CA -0.513 58.586 59.018 0.135 0.000 1.410 133 C CB 0.260 28.016 27.740 0.027 0.000 2.070 133 C HN 0.716 nan 8.230 nan 0.000 0.445 134 V N 6.508 126.540 119.914 0.197 0.000 2.455 134 V HA 0.303 4.419 4.120 -0.007 0.000 0.273 134 V C 0.325 176.537 176.094 0.198 0.000 1.045 134 V CA 0.103 62.537 62.300 0.223 0.000 0.976 134 V CB 1.449 33.431 31.823 0.266 0.000 0.993 134 V HN 0.721 nan 8.190 nan 0.000 0.475 135 V N 6.540 126.534 119.914 0.134 0.000 2.284 135 V HA 0.435 4.551 4.120 -0.007 0.000 0.274 135 V C 0.100 176.190 176.094 -0.005 0.000 1.023 135 V CA -0.403 61.886 62.300 -0.018 0.000 0.808 135 V CB 1.215 32.924 31.823 -0.191 0.000 1.035 135 V HN 1.009 nan 8.190 nan 0.000 0.445 136 E N 6.094 126.316 120.200 0.037 0.000 2.130 136 E HA 0.654 5.000 4.350 -0.007 0.000 0.284 136 E C -0.101 176.426 176.600 -0.122 0.000 1.018 136 E CA -0.364 56.037 56.400 0.002 0.000 0.817 136 E CB 1.423 31.201 29.700 0.131 0.000 1.078 136 E HN 0.870 nan 8.360 nan 0.000 0.396 137 A N 5.415 128.033 122.820 -0.338 0.000 2.310 137 A HA 0.609 4.925 4.320 -0.007 0.000 0.299 137 A C -0.448 176.901 177.584 -0.390 0.000 1.147 137 A CA -0.534 51.282 52.037 -0.367 0.000 0.818 137 A CB 0.470 18.874 19.000 -0.994 0.000 1.096 137 A HN 0.737 nan 8.150 nan 0.000 0.495 138 I N 1.417 121.721 120.570 -0.445 0.000 2.656 138 I HA 0.547 4.713 4.170 -0.007 0.000 0.292 138 I C -0.008 175.977 176.117 -0.221 0.000 1.144 138 I CA -0.198 60.861 61.300 -0.402 0.000 1.038 138 I CB 2.574 40.165 38.000 -0.682 0.000 1.244 138 I HN 0.879 nan 8.210 nan 0.000 0.420 139 S N 3.245 118.907 115.700 -0.065 0.000 2.661 139 S HA 0.970 5.435 4.470 -0.007 0.000 0.268 139 S C -0.495 174.129 174.600 0.039 0.000 1.162 139 S CA -0.258 57.957 58.200 0.024 0.000 0.817 139 S CB 1.757 64.968 63.200 0.018 0.000 1.141 139 S HN 1.772 nan 8.310 nan 0.000 0.477 140 G N 0.436 109.263 108.800 0.046 0.000 2.619 140 G HA2 0.177 4.133 3.960 -0.007 0.000 0.686 140 G HA3 0.177 4.133 3.960 -0.007 0.000 0.686 140 G C 0.471 175.395 174.900 0.039 0.000 1.256 140 G CA 0.407 45.529 45.100 0.037 0.000 0.826 140 G HN 1.931 nan 8.290 nan 0.000 0.619 141 S N 0.054 115.770 115.700 0.027 0.000 2.348 141 S HA -0.049 4.417 4.470 -0.007 0.000 0.221 141 S C 0.136 174.753 174.600 0.027 0.000 1.033 141 S CA 2.125 60.339 58.200 0.023 0.000 1.010 141 S CB -0.895 62.314 63.200 0.015 0.000 0.891 141 S HN 0.649 nan 8.310 nan 0.000 0.442 142 P HA 0.157 nan 4.420 nan 0.000 0.245 142 P C -0.575 176.751 177.300 0.044 0.000 1.206 142 P CA 0.395 63.514 63.100 0.031 0.000 0.781 142 P CB -0.577 31.139 31.700 0.026 0.000 0.994 143 E N 0.209 120.439 120.200 0.050 0.000 5.482 143 E HA -0.225 4.121 4.350 -0.007 0.000 0.369 143 E C -1.175 175.456 176.600 0.052 0.000 1.136 143 E CA 0.654 57.093 56.400 0.065 0.000 1.145 143 E CB -1.692 28.079 29.700 0.118 0.000 0.781 143 E HN 0.357 nan 8.360 nan 0.000 0.338 144 E N 3.027 123.246 120.200 0.032 0.000 2.416 144 E HA 0.367 4.712 4.350 -0.007 0.000 0.273 144 E C -0.212 176.390 176.600 0.003 0.000 0.935 144 E CA -1.274 55.142 56.400 0.026 0.000 0.784 144 E CB 1.381 31.103 29.700 0.037 0.000 1.301 144 E HN 0.617 nan 8.360 nan 0.000 0.454 145 M N 2.622 122.225 119.600 0.005 0.000 2.251 145 M HA 0.003 4.479 4.480 -0.007 0.000 0.343 145 M C -0.038 176.274 176.300 0.020 0.000 1.245 145 M CA 0.422 55.712 55.300 -0.017 0.000 1.061 145 M CB 0.482 33.092 32.600 0.016 0.000 1.723 145 M HN 0.652 nan 8.290 nan 0.000 0.449 146 L N 5.656 126.852 121.223 -0.044 0.000 2.189 146 L HA 0.265 4.601 4.340 -0.007 0.000 0.199 146 L C -0.335 176.683 176.870 0.247 0.000 1.074 146 L CA 0.629 55.498 54.840 0.049 0.000 0.783 146 L CB 0.376 42.393 42.059 -0.070 0.000 0.955 146 L HN 0.831 nan 8.230 nan 0.000 0.460 147 F N -2.420 117.629 119.950 0.164 0.000 2.741 147 F HA 0.467 4.991 4.527 -0.006 0.000 0.311 147 F C -1.160 174.691 175.800 0.085 0.000 1.149 147 F CA -1.943 56.164 58.000 0.179 0.000 0.930 147 F CB 0.702 39.814 39.000 0.187 0.000 1.312 147 F HN -0.275 nan 8.300 nan 0.000 0.450 148 c N 3.275 122.130 118.600 0.424 0.000 2.482 148 c HA 0.901 5.466 4.570 -0.007 0.000 0.317 148 c C -1.254 172.960 174.090 0.207 0.000 1.197 148 c CA -0.618 55.863 56.329 0.253 0.000 1.432 148 c CB 0.493 43.101 42.510 0.163 0.000 2.062 148 c HN 0.860 nan 8.230 nan 0.000 0.471 149 L N 4.352 125.646 121.223 0.119 0.000 2.401 149 L HA 0.604 4.940 4.340 -0.007 0.000 0.266 149 L C -0.460 176.398 176.870 -0.021 0.000 0.991 149 L CA -0.337 54.441 54.840 -0.104 0.000 0.818 149 L CB 1.957 43.812 42.059 -0.339 0.000 1.321 149 L HN 0.651 nan 8.230 nan 0.000 0.413 150 E N 2.175 122.330 120.200 -0.076 0.000 2.145 150 E HA 0.385 4.731 4.350 -0.007 0.000 0.262 150 E C -1.587 174.992 176.600 -0.034 0.000 0.883 150 E CA -0.627 55.790 56.400 0.028 0.000 0.748 150 E CB 1.020 30.750 29.700 0.049 0.000 1.140 150 E HN 0.292 nan 8.360 nan 0.000 0.417 151 F N 3.046 123.014 119.950 0.029 0.000 2.404 151 F HA 0.251 4.774 4.527 -0.007 0.000 0.345 151 F C 0.113 175.944 175.800 0.053 0.000 1.110 151 F CA -0.484 57.538 58.000 0.037 0.000 1.130 151 F CB 1.380 40.354 39.000 -0.043 0.000 1.129 151 F HN 0.146 nan 8.300 nan 0.000 0.500 152 V N 6.149 126.192 119.914 0.215 0.000 2.378 152 V HA 0.393 4.509 4.120 -0.007 0.000 0.288 152 V C -0.407 175.796 176.094 0.181 0.000 1.016 152 V CA -0.751 61.649 62.300 0.168 0.000 0.840 152 V CB 1.605 33.496 31.823 0.114 0.000 0.994 152 V HN 0.635 nan 8.190 nan 0.000 0.431 153 I N 6.192 126.870 120.570 0.179 0.000 2.410 153 I HA 0.463 4.629 4.170 -0.007 0.000 0.286 153 I C -1.301 174.937 176.117 0.203 0.000 1.009 153 I CA -0.646 60.749 61.300 0.158 0.000 1.111 153 I CB 1.167 39.212 38.000 0.075 0.000 1.262 153 I HN 0.325 nan 8.210 nan 0.000 0.443 154 L N 7.412 128.744 121.223 0.181 0.000 2.292 154 L HA 0.405 4.741 4.340 -0.007 0.000 0.284 154 L C -0.384 176.632 176.870 0.244 0.000 1.065 154 L CA -0.297 54.657 54.840 0.190 0.000 0.806 154 L CB 0.541 42.681 42.059 0.134 0.000 1.175 154 L HN 0.624 nan 8.230 nan 0.000 0.431 155 H N 2.756 121.920 119.070 0.158 0.000 2.547 155 H HA 0.467 5.019 4.556 -0.006 0.000 0.342 155 H C -0.790 174.612 175.328 0.123 0.000 1.048 155 H CA -0.547 55.588 56.048 0.144 0.000 1.204 155 H CB 1.436 31.329 29.762 0.219 0.000 1.493 155 H HN 0.510 nan 8.280 nan 0.000 0.511 156 Q N 7.480 127.078 119.800 -0.337 0.000 2.394 156 Q HA 0.347 4.683 4.340 -0.007 0.000 0.261 156 Q C -2.700 173.055 176.000 -0.407 0.000 1.023 156 Q CA -2.265 53.365 55.803 -0.289 0.000 0.720 156 Q CB 1.332 30.017 28.738 -0.088 0.000 1.241 156 Q HN 0.501 nan 8.270 nan 0.000 0.483 157 P HA 0.070 nan 4.420 nan 0.000 0.300 157 P C -0.436 176.836 177.300 -0.046 0.000 1.294 157 P CA -0.154 62.829 63.100 -0.194 0.000 0.757 157 P CB 0.424 32.102 31.700 -0.036 0.000 1.377 158 N N 0.000 118.713 118.700 0.022 0.000 1.763 158 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 158 N CA 0.000 53.067 53.050 0.028 0.000 0.885 158 N CB 0.000 38.496 38.487 0.015 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667