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 2r32_1_A DATA FIRST_RESID 19 DATA SEQUENCE RMKQIEDKIE EILSKIYHIE NEIARIKKLX XXXXXXXXPc MAKFGPLPSK DATA SEQUENCE WQMAXXXPPc VNKVSDWKLE ILQNGLYLIY GQVAPNXXXX XXAPFEVRLY DATA SEQUENCE KNKDMIQTLT NKSKIQNVGG TYELHVGDTI DLIFNSEHQV LKNNTYWGII DATA SEQUENCE LLANPQFI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.300 176.300 0.000 0.000 0.893 19 R CA 0.000 56.100 56.100 0.000 0.000 0.921 19 R CB 0.000 30.300 30.300 0.000 0.000 0.687 20 M N 1.791 121.392 119.600 0.000 0.000 2.117 20 M HA 0.006 4.487 4.480 0.002 0.000 0.262 20 M C 1.583 177.883 176.300 -0.000 0.000 1.065 20 M CA 1.911 57.211 55.300 0.000 0.000 1.114 20 M CB -0.110 32.490 32.600 0.000 0.000 1.361 20 M HN 0.050 nan 8.290 nan 0.000 0.408 21 K N -0.800 119.600 120.400 -0.001 0.000 2.103 21 K HA -0.199 4.122 4.320 0.002 0.000 0.207 21 K C 2.068 178.668 176.600 -0.001 0.000 1.048 21 K CA 1.375 57.661 56.287 -0.001 0.000 0.930 21 K CB -0.211 32.288 32.500 -0.002 0.000 0.716 21 K HN 0.512 nan 8.250 nan 0.000 0.444 22 Q N 0.627 120.426 119.800 -0.001 0.000 2.020 22 Q HA -0.136 4.205 4.340 0.002 0.000 0.202 22 Q C 2.261 178.261 176.000 0.001 0.000 0.982 22 Q CA 1.329 57.132 55.803 -0.000 0.000 0.838 22 Q CB -0.187 28.551 28.738 0.000 0.000 0.899 22 Q HN 0.332 nan 8.270 nan 0.000 0.423 23 I N 1.100 121.671 120.570 0.001 0.000 2.118 23 I HA -0.331 3.840 4.170 0.002 0.000 0.241 23 I C 2.117 178.236 176.117 0.002 0.000 1.070 23 I CA 1.543 62.844 61.300 0.002 0.000 1.327 23 I CB -0.311 37.690 38.000 0.002 0.000 1.034 23 I HN 0.292 nan 8.210 nan 0.000 0.405 24 E N 0.369 120.570 120.200 0.001 0.000 2.110 24 E HA -0.236 4.116 4.350 0.002 0.000 0.193 24 E C 1.661 178.261 176.600 0.000 0.000 0.988 24 E CA 1.261 57.662 56.400 0.001 0.000 0.804 24 E CB -0.090 29.610 29.700 -0.000 0.000 0.745 24 E HN 0.484 nan 8.360 nan 0.000 0.458 25 D N 0.491 120.891 120.400 -0.001 0.000 2.183 25 D HA -0.071 4.570 4.640 0.002 0.000 0.203 25 D C 1.658 177.958 176.300 0.000 0.000 0.969 25 D CA 0.863 54.862 54.000 -0.002 0.000 0.842 25 D CB 0.025 40.824 40.800 -0.003 0.000 0.957 25 D HN 0.050 nan 8.370 nan 0.000 0.484 26 K N 0.206 120.608 120.400 0.002 0.000 2.057 26 K HA 0.001 4.323 4.320 0.002 0.000 0.206 26 K C 2.209 178.813 176.600 0.007 0.000 1.050 26 K CA 0.480 56.770 56.287 0.004 0.000 0.935 26 K CB 0.037 32.540 32.500 0.005 0.000 0.715 26 K HN 0.106 nan 8.250 nan 0.000 0.439 27 I N 1.094 121.668 120.570 0.006 0.000 2.226 27 I HA -0.267 3.905 4.170 0.002 0.000 0.245 27 I C 2.625 178.748 176.117 0.009 0.000 1.100 27 I CA 1.081 62.387 61.300 0.009 0.000 1.374 27 I CB -0.186 37.818 38.000 0.007 0.000 1.057 27 I HN 0.263 nan 8.210 nan 0.000 0.413 28 E N 1.364 121.567 120.200 0.005 0.000 2.077 28 E HA -0.273 4.079 4.350 0.002 0.000 0.193 28 E C 2.178 178.780 176.600 0.004 0.000 0.989 28 E CA 2.056 58.457 56.400 0.001 0.000 0.800 28 E CB 0.105 29.802 29.700 -0.005 0.000 0.746 28 E HN 0.586 nan 8.360 nan 0.000 0.452 29 E N 1.011 121.214 120.200 0.005 0.000 2.077 29 E HA -0.142 4.209 4.350 0.002 0.000 0.193 29 E C 2.195 178.808 176.600 0.021 0.000 0.989 29 E CA 1.390 57.795 56.400 0.008 0.000 0.800 29 E CB -0.821 28.882 29.700 0.005 0.000 0.746 29 E HN 0.389 nan 8.360 nan 0.000 0.452 30 I N -0.137 120.446 120.570 0.023 0.000 2.163 30 I HA -0.218 3.953 4.170 0.002 0.000 0.243 30 I C 2.478 178.623 176.117 0.047 0.000 1.085 30 I CA 0.917 62.237 61.300 0.032 0.000 1.347 30 I CB -0.117 37.899 38.000 0.025 0.000 1.044 30 I HN 0.228 nan 8.210 nan 0.000 0.408 31 L N 0.185 121.433 121.223 0.042 0.000 2.043 31 L HA -0.278 4.063 4.340 0.002 0.000 0.212 31 L C 2.741 179.665 176.870 0.090 0.000 1.075 31 L CA 1.987 56.862 54.840 0.059 0.000 0.752 31 L CB -1.504 40.578 42.059 0.038 0.000 0.891 31 L HN 0.267 nan 8.230 nan 0.000 0.432 32 S N -1.058 114.679 115.700 0.062 0.000 2.383 32 S HA -0.179 4.292 4.470 0.002 0.000 0.227 32 S C 2.000 176.685 174.600 0.142 0.000 1.026 32 S CA 1.140 59.384 58.200 0.073 0.000 0.981 32 S CB 0.022 63.231 63.200 0.016 0.000 0.818 32 S HN 0.440 nan 8.310 nan 0.000 0.472 33 K N 0.464 120.931 120.400 0.112 0.000 2.097 33 K HA 0.070 4.392 4.320 0.002 0.000 0.205 33 K C 2.007 178.703 176.600 0.160 0.000 1.050 33 K CA 1.436 57.806 56.287 0.140 0.000 0.938 33 K CB -0.282 32.272 32.500 0.089 0.000 0.718 33 K HN 0.420 nan 8.250 nan 0.000 0.442 34 I N 0.133 120.777 120.570 0.124 0.000 2.226 34 I HA -0.304 3.867 4.170 0.002 0.000 0.245 34 I C 2.318 178.499 176.117 0.107 0.000 1.100 34 I CA 1.271 62.627 61.300 0.093 0.000 1.374 34 I CB -0.234 37.810 38.000 0.073 0.000 1.057 34 I HN 0.159 nan 8.210 nan 0.000 0.413 35 Y N 0.906 121.232 120.300 0.043 0.000 2.181 35 Y HA -0.371 4.181 4.550 0.002 0.000 0.288 35 Y C 2.818 178.751 175.900 0.054 0.000 1.146 35 Y CA 2.225 60.349 58.100 0.040 0.000 1.164 35 Y CB -0.345 38.140 38.460 0.043 0.000 0.982 35 Y HN 0.205 nan 8.280 nan 0.000 0.515 36 H N 0.011 119.210 119.070 0.216 0.000 2.319 36 H HA -0.199 4.358 4.556 0.002 0.000 0.299 36 H C 2.042 177.376 175.328 0.010 0.000 1.092 36 H CA 2.556 58.671 56.048 0.111 0.000 1.302 36 H CB -0.556 29.265 29.762 0.099 0.000 1.373 36 H HN 0.446 nan 8.280 nan 0.000 0.497 37 I N 0.363 120.872 120.570 -0.101 0.000 2.226 37 I HA -0.224 3.948 4.170 0.002 0.000 0.245 37 I C 2.283 178.284 176.117 -0.194 0.000 1.100 37 I CA 1.400 62.595 61.300 -0.176 0.000 1.374 37 I CB -0.197 37.774 38.000 -0.049 0.000 1.057 37 I HN 0.357 nan 8.210 nan 0.000 0.413 38 E N 0.556 120.650 120.200 -0.177 0.000 2.150 38 E HA -0.180 4.172 4.350 0.002 0.000 0.193 38 E C 1.835 178.292 176.600 -0.239 0.000 0.985 38 E CA 0.827 57.108 56.400 -0.198 0.000 0.814 38 E CB -0.392 29.177 29.700 -0.218 0.000 0.752 38 E HN 0.478 nan 8.360 nan 0.000 0.466 39 N N 1.343 119.865 118.700 -0.297 0.000 2.069 39 N HA -0.165 4.576 4.740 0.002 0.000 0.191 39 N C 1.688 177.079 175.510 -0.198 0.000 1.031 39 N CA 1.084 53.993 53.050 -0.235 0.000 0.852 39 N CB -0.216 38.171 38.487 -0.167 0.000 1.018 39 N HN 0.346 nan 8.380 nan 0.000 0.423 40 E N 0.232 120.267 120.200 -0.275 0.000 2.077 40 E HA -0.109 4.242 4.350 0.002 0.000 0.193 40 E C 2.072 178.592 176.600 -0.134 0.000 0.989 40 E CA 0.673 56.947 56.400 -0.211 0.000 0.800 40 E CB -0.088 29.454 29.700 -0.263 0.000 0.746 40 E HN 0.365 nan 8.360 nan 0.000 0.452 41 I N 1.167 121.656 120.570 -0.134 0.000 2.179 41 I HA -0.279 3.893 4.170 0.002 0.000 0.242 41 I C 2.590 178.658 176.117 -0.083 0.000 1.088 41 I CA 0.942 62.185 61.300 -0.095 0.000 1.357 41 I CB -0.349 37.597 38.000 -0.090 0.000 1.051 41 I HN 0.080 nan 8.210 nan 0.000 0.409 42 A N 1.046 123.808 122.820 -0.097 0.000 1.903 42 A HA -0.288 4.033 4.320 0.002 0.000 0.219 42 A C 2.373 179.920 177.584 -0.061 0.000 1.191 42 A CA 2.096 54.086 52.037 -0.079 0.000 0.638 42 A CB -0.751 18.192 19.000 -0.094 0.000 0.823 42 A HN 0.362 nan 8.150 nan 0.000 0.451 43 R N -0.818 119.643 120.500 -0.065 0.000 2.096 43 R HA -0.019 4.323 4.340 0.002 0.000 0.235 43 R C 2.044 178.320 176.300 -0.040 0.000 1.127 43 R CA 1.502 57.574 56.100 -0.046 0.000 0.968 43 R CB -0.493 29.782 30.300 -0.042 0.000 0.861 43 R HN 0.592 nan 8.270 nan 0.000 0.440 44 I N 1.120 121.662 120.570 -0.046 0.000 2.226 44 I HA -0.293 3.878 4.170 0.002 0.000 0.245 44 I C 2.077 178.174 176.117 -0.032 0.000 1.100 44 I CA 1.477 62.755 61.300 -0.037 0.000 1.374 44 I CB -0.161 37.815 38.000 -0.040 0.000 1.057 44 I HN 0.096 nan 8.210 nan 0.000 0.413 45 K N 0.558 120.937 120.400 -0.036 0.000 2.103 45 K HA -0.250 4.071 4.320 0.002 0.000 0.207 45 K C 2.160 178.744 176.600 -0.026 0.000 1.048 45 K CA 1.474 57.742 56.287 -0.031 0.000 0.930 45 K CB -0.140 32.339 32.500 -0.034 0.000 0.716 45 K HN 0.191 nan 8.250 nan 0.000 0.444 46 K N 0.293 120.678 120.400 -0.026 0.000 2.001 46 K HA -0.103 4.219 4.320 0.002 0.000 0.208 46 K C 0.493 177.083 176.600 -0.017 0.000 1.048 46 K CA 0.702 56.976 56.287 -0.021 0.000 0.932 46 K CB 0.013 32.501 32.500 -0.021 0.000 0.715 46 K HN -0.106 nan 8.250 nan 0.000 0.437 58 c N 1.963 120.583 118.600 0.034 0.000 2.648 58 c HA 0.645 5.217 4.570 0.002 0.000 0.415 58 c C 0.145 174.298 174.090 0.105 0.000 1.366 58 c CA 0.227 56.592 56.329 0.061 0.000 1.756 58 c CB -1.982 40.567 42.510 0.065 0.000 2.549 58 c HN 0.417 nan 8.230 nan 0.000 0.597 59 M N 5.032 124.695 119.600 0.106 0.000 2.622 59 M HA 0.680 5.162 4.480 0.002 0.000 0.276 59 M C -0.649 175.726 176.300 0.125 0.000 1.265 59 M CA -0.441 54.948 55.300 0.149 0.000 0.850 59 M CB 2.146 34.836 32.600 0.150 0.000 1.720 59 M HN 0.676 nan 8.290 nan 0.000 0.465 60 A N 1.691 124.605 122.820 0.157 0.000 2.574 60 A HA 0.849 5.171 4.320 0.002 0.000 0.297 60 A C -1.817 175.879 177.584 0.187 0.000 1.062 60 A CA -0.703 51.426 52.037 0.153 0.000 0.686 60 A CB 2.275 21.306 19.000 0.052 0.000 1.285 60 A HN 0.777 nan 8.150 nan 0.000 0.403 61 K N 1.226 121.733 120.400 0.178 0.000 2.501 61 K HA 0.630 4.952 4.320 0.002 0.000 0.252 61 K C -2.199 174.170 176.600 -0.385 0.000 0.934 61 K CA -0.493 55.741 56.287 -0.088 0.000 0.797 61 K CB 1.641 34.099 32.500 -0.070 0.000 1.270 61 K HN 0.616 nan 8.250 nan 0.000 0.431 62 F N 3.299 122.582 119.950 -1.111 0.000 2.411 62 F HA 0.560 5.091 4.527 0.006 0.000 0.352 62 F C 0.364 175.642 175.800 -0.870 0.000 1.123 62 F CA 1.050 58.164 58.000 -1.477 0.000 1.044 62 F CB 1.407 38.995 39.000 -2.354 0.000 1.135 62 F HN 0.870 nan 8.300 nan 0.000 0.461 63 G N 5.523 113.563 108.800 -1.266 0.000 2.728 63 G HA2 -0.126 3.836 3.960 0.002 0.000 0.294 63 G HA3 -0.126 3.836 3.960 0.002 0.000 0.294 63 G C -3.162 171.546 174.900 -0.320 0.000 1.342 63 G CA -0.993 43.672 45.100 -0.724 0.000 0.866 63 G HN 0.558 nan 8.290 nan 0.000 0.534 64 P HA 0.454 nan 4.420 nan 0.000 0.271 64 P C 0.187 177.400 177.300 -0.144 0.000 1.218 64 P CA -0.547 62.571 63.100 0.030 0.000 0.780 64 P CB 0.550 32.344 31.700 0.156 0.000 0.901 65 L N 4.983 126.144 121.223 -0.103 0.000 2.485 65 L HA 0.043 4.384 4.340 0.002 0.000 0.275 65 L C -0.775 176.045 176.870 -0.082 0.000 1.207 65 L CA -1.184 53.570 54.840 -0.143 0.000 0.855 65 L CB -0.841 41.206 42.059 -0.020 0.000 1.114 65 L HN 0.399 nan 8.230 nan 0.000 0.485 66 P HA -0.011 nan 4.420 nan 0.000 0.241 66 P C 0.176 177.340 177.300 -0.226 0.000 1.191 66 P CA 0.083 63.105 63.100 -0.129 0.000 0.771 66 P CB 0.313 31.963 31.700 -0.083 0.000 0.929 67 S N 0.404 115.936 115.700 -0.280 0.000 2.560 67 S HA 0.094 4.565 4.470 0.002 0.000 0.284 67 S C 0.760 174.931 174.600 -0.716 0.000 1.327 67 S CA 0.096 58.063 58.200 -0.388 0.000 1.055 67 S CB 1.006 63.995 63.200 -0.353 0.000 0.868 67 S HN 0.099 nan 8.310 nan 0.000 0.506 68 K N 0.648 120.620 120.400 -0.713 0.000 4.267 68 K HA 0.333 4.654 4.320 0.002 0.000 0.252 68 K C -0.620 175.348 176.600 -1.054 0.000 1.021 68 K CA -0.556 55.050 56.287 -1.135 0.000 1.869 68 K CB 0.166 32.425 32.500 -0.402 0.000 3.055 68 K HN 0.552 nan 8.250 nan 0.000 0.788 69 W N 2.269 123.409 121.300 -0.267 0.000 2.316 69 W HA 0.233 4.890 4.660 -0.004 0.000 0.311 69 W C -0.549 175.875 176.519 -0.157 0.000 1.217 69 W CA -0.018 57.259 57.345 -0.113 0.000 1.199 69 W CB 0.997 30.470 29.460 0.022 0.000 1.202 69 W HN 0.234 nan 8.180 nan 0.000 0.528 70 Q N 3.873 123.755 119.800 0.138 0.000 2.337 70 Q HA 0.558 4.899 4.340 0.002 0.000 0.270 70 Q C -0.307 175.757 176.000 0.106 0.000 1.043 70 Q CA -0.861 54.975 55.803 0.055 0.000 0.794 70 Q CB 2.310 31.017 28.738 -0.050 0.000 1.281 70 Q HN 0.258 nan 8.270 nan 0.000 0.446 71 M N 0.907 120.546 119.600 0.064 0.000 2.602 71 M HA 0.890 5.371 4.480 0.002 0.000 0.312 71 M C -0.802 175.518 176.300 0.033 0.000 1.181 71 M CA -0.880 54.451 55.300 0.052 0.000 0.910 71 M CB 1.813 34.427 32.600 0.023 0.000 1.723 71 M HN 0.738 nan 8.290 nan 0.000 0.459 77 P HA 0.160 nan 4.420 nan 0.000 0.275 77 P C 0.868 178.185 177.300 0.027 0.000 1.228 77 P CA -0.456 62.650 63.100 0.009 0.000 0.786 77 P CB 0.926 32.620 31.700 -0.011 0.000 0.927 78 c N 0.884 119.517 118.600 0.056 0.000 2.634 78 c HA 0.360 4.932 4.570 0.002 0.000 0.268 78 c C 0.880 175.020 174.090 0.084 0.000 1.322 78 c CA 0.088 56.487 56.329 0.117 0.000 1.737 78 c CB -1.151 41.482 42.510 0.205 0.000 1.976 78 c HN 0.508 nan 8.230 nan 0.000 0.547 79 V N -1.341 118.577 119.914 0.006 0.000 3.114 79 V HA 0.604 4.726 4.120 0.002 0.000 0.308 79 V C -1.383 174.626 176.094 -0.142 0.000 1.168 79 V CA -0.692 61.557 62.300 -0.085 0.000 1.015 79 V CB 1.681 33.424 31.823 -0.134 0.000 1.050 79 V HN 0.444 nan 8.190 nan 0.000 0.433 80 N N 1.594 120.175 118.700 -0.199 0.000 2.352 80 N HA 0.360 5.101 4.740 0.002 0.000 0.291 80 N C -0.731 174.575 175.510 -0.341 0.000 1.040 80 N CA -0.624 52.299 53.050 -0.212 0.000 0.864 80 N CB 2.520 40.929 38.487 -0.130 0.000 1.440 80 N HN 1.028 nan 8.380 nan 0.000 0.483 81 K N 1.242 121.374 120.400 -0.447 0.000 2.355 81 K HA 0.177 4.498 4.320 0.002 0.000 0.270 81 K C 0.052 176.488 176.600 -0.273 0.000 1.003 81 K CA -0.555 55.350 56.287 -0.637 0.000 0.957 81 K CB 1.281 33.374 32.500 -0.679 0.000 0.939 81 K HN 0.173 nan 8.250 nan 0.000 0.482 82 V N 0.887 120.696 119.914 -0.175 0.000 2.721 82 V HA 0.014 4.135 4.120 0.002 0.000 0.236 82 V C 0.389 176.505 176.094 0.037 0.000 1.116 82 V CA 1.258 63.533 62.300 -0.043 0.000 1.148 82 V CB 0.445 32.258 31.823 -0.017 0.000 0.886 82 V HN 1.094 nan 8.190 nan 0.000 0.490 83 S N -1.731 114.040 115.700 0.119 0.000 2.672 83 S HA 0.377 4.849 4.470 0.002 0.000 0.271 83 S C -1.919 172.787 174.600 0.177 0.000 1.171 83 S CA -0.849 57.434 58.200 0.138 0.000 0.817 83 S CB 1.456 64.710 63.200 0.089 0.000 1.150 83 S HN 0.140 nan 8.310 nan 0.000 0.478 84 D N 0.524 120.941 120.400 0.028 0.000 2.487 84 D HA 0.188 4.829 4.640 0.002 0.000 0.243 84 D C -0.147 175.792 176.300 -0.602 0.000 1.154 84 D CA 1.195 54.900 54.000 -0.491 0.000 0.876 84 D CB -0.429 40.266 40.800 -0.174 0.000 1.161 84 D HN 0.745 nan 8.370 nan 0.000 0.478 85 W N -0.185 120.247 121.300 -1.445 0.000 1.619 85 W HA -0.243 4.414 4.660 -0.005 0.000 0.250 85 W C 0.705 177.407 176.519 0.304 0.000 1.014 85 W CA 0.331 57.338 57.345 -0.564 0.000 0.427 85 W CB -1.464 27.880 29.460 -0.193 0.000 2.027 85 W HN 0.313 nan 8.180 nan 0.000 1.216 86 K N 0.829 121.552 120.400 0.538 0.000 2.427 86 K HA 0.684 5.005 4.320 0.002 0.000 0.252 86 K C -1.337 175.469 176.600 0.344 0.000 0.931 86 K CA -0.915 55.667 56.287 0.492 0.000 0.793 86 K CB 1.597 34.232 32.500 0.225 0.000 1.211 86 K HN -0.079 nan 8.250 nan 0.000 0.426 87 L N 1.927 123.275 121.223 0.209 0.000 2.393 87 L HA 0.503 4.844 4.340 0.002 0.000 0.260 87 L C -1.399 175.423 176.870 -0.081 0.000 1.002 87 L CA -0.299 54.455 54.840 -0.143 0.000 0.818 87 L CB 2.127 44.094 42.059 -0.152 0.000 1.369 87 L HN 0.790 nan 8.230 nan 0.000 0.412 88 E N 2.998 123.104 120.200 -0.157 0.000 2.222 88 E HA 0.431 4.782 4.350 0.002 0.000 0.267 88 E C -1.381 175.144 176.600 -0.126 0.000 0.884 88 E CA -0.810 55.524 56.400 -0.109 0.000 0.764 88 E CB 1.514 31.161 29.700 -0.089 0.000 1.169 88 E HN 0.462 nan 8.360 nan 0.000 0.413 89 I N 5.731 126.232 120.570 -0.115 0.000 2.395 89 I HA 0.103 4.274 4.170 0.002 0.000 0.289 89 I C 0.878 176.972 176.117 -0.039 0.000 1.023 89 I CA 0.008 61.232 61.300 -0.126 0.000 1.350 89 I CB 1.053 38.941 38.000 -0.188 0.000 1.409 89 I HN 0.741 nan 8.210 nan 0.000 0.507 90 L N 4.690 125.913 121.223 -0.000 0.000 2.817 90 L HA 0.274 4.615 4.340 0.002 0.000 0.248 90 L C 0.423 177.331 176.870 0.063 0.000 1.133 90 L CA 0.134 54.987 54.840 0.022 0.000 0.935 90 L CB 0.147 42.209 42.059 0.005 0.000 1.266 90 L HN 0.583 nan 8.230 nan 0.000 0.535 91 Q N 0.836 120.709 119.800 0.122 0.000 2.321 91 Q HA 0.325 4.667 4.340 0.002 0.000 0.270 91 Q C -0.870 175.263 176.000 0.221 0.000 1.032 91 Q CA -0.744 55.146 55.803 0.146 0.000 0.784 91 Q CB 2.292 31.112 28.738 0.137 0.000 1.264 91 Q HN 0.085 nan 8.270 nan 0.000 0.448 92 N N 1.072 119.873 118.700 0.167 0.000 2.407 92 N HA 0.323 5.065 4.740 0.002 0.000 0.250 92 N C 0.031 175.640 175.510 0.164 0.000 1.236 92 N CA 0.820 53.994 53.050 0.206 0.000 0.879 92 N CB 1.033 39.614 38.487 0.158 0.000 1.088 92 N HN 0.857 nan 8.380 nan 0.000 0.450 93 G N -0.190 108.731 108.800 0.202 0.000 2.315 93 G HA2 0.255 4.217 3.960 0.002 0.000 0.294 93 G HA3 0.255 4.217 3.960 0.002 0.000 0.294 93 G C -1.962 172.951 174.900 0.021 0.000 1.300 93 G CA -0.822 44.275 45.100 -0.005 0.000 0.843 93 G HN 0.436 nan 8.290 nan 0.000 0.527 94 L N 0.690 121.820 121.223 -0.154 0.000 2.265 94 L HA 0.809 5.151 4.340 0.002 0.000 0.289 94 L C -1.315 175.462 176.870 -0.154 0.000 1.033 94 L CA -0.915 53.904 54.840 -0.036 0.000 0.814 94 L CB 0.299 42.345 42.059 -0.021 0.000 1.203 94 L HN 0.491 nan 8.230 nan 0.000 0.423 95 Y N 4.545 124.904 120.300 0.098 0.000 2.485 95 Y HA 0.591 5.145 4.550 0.006 0.000 0.345 95 Y C -0.568 175.437 175.900 0.174 0.000 0.998 95 Y CA -0.862 57.319 58.100 0.136 0.000 1.059 95 Y CB 1.973 40.526 38.460 0.154 0.000 1.234 95 Y HN 0.467 nan 8.280 nan 0.000 0.461 96 L N 4.277 125.705 121.223 0.341 0.000 2.296 96 L HA 0.610 4.951 4.340 0.002 0.000 0.286 96 L C -1.126 176.002 176.870 0.429 0.000 1.023 96 L CA -0.468 54.566 54.840 0.322 0.000 0.812 96 L CB 0.443 42.641 42.059 0.232 0.000 1.223 96 L HN 0.521 nan 8.230 nan 0.000 0.421 97 I N 6.058 126.888 120.570 0.432 0.000 2.392 97 I HA 0.419 4.590 4.170 0.002 0.000 0.295 97 I C -0.873 175.510 176.117 0.444 0.000 0.985 97 I CA -0.671 60.892 61.300 0.438 0.000 1.221 97 I CB 1.305 39.490 38.000 0.309 0.000 1.366 97 I HN 0.706 nan 8.210 nan 0.000 0.467 98 Y N 3.838 124.366 120.300 0.380 0.000 2.609 98 Y HA 0.977 5.529 4.550 0.005 0.000 0.342 98 Y C -0.221 175.916 175.900 0.395 0.000 1.058 98 Y CA -0.797 57.493 58.100 0.317 0.000 1.055 98 Y CB 1.745 40.370 38.460 0.274 0.000 1.292 98 Y HN 0.708 nan 8.280 nan 0.000 0.476 99 G N 0.773 109.785 108.800 0.354 0.000 2.333 99 G HA2 0.451 4.412 3.960 0.002 0.000 0.288 99 G HA3 0.451 4.412 3.960 0.002 0.000 0.288 99 G C -2.366 172.541 174.900 0.012 0.000 1.286 99 G CA -0.553 44.681 45.100 0.223 0.000 0.865 99 G HN 1.190 nan 8.290 nan 0.000 0.506 100 Q N -1.370 118.240 119.800 -0.316 0.000 2.391 100 Q HA 0.702 5.043 4.340 0.002 0.000 0.279 100 Q C -1.957 173.957 176.000 -0.143 0.000 1.028 100 Q CA -1.002 54.673 55.803 -0.215 0.000 0.836 100 Q CB 2.522 31.103 28.738 -0.262 0.000 1.414 100 Q HN 0.715 nan 8.270 nan 0.000 0.397 101 V N 1.399 121.309 119.914 -0.007 0.000 2.409 101 V HA 0.753 4.874 4.120 0.002 0.000 0.291 101 V C -0.546 175.586 176.094 0.063 0.000 1.020 101 V CA -0.448 61.904 62.300 0.086 0.000 0.848 101 V CB 1.367 33.300 31.823 0.183 0.000 0.990 101 V HN 0.866 nan 8.190 nan 0.000 0.430 102 A N 7.729 130.581 122.820 0.054 0.000 2.273 102 A HA 0.813 5.134 4.320 0.002 0.000 0.320 102 A C -2.686 174.911 177.584 0.021 0.000 1.358 102 A CA -1.678 50.372 52.037 0.021 0.000 0.910 102 A CB 0.513 19.526 19.000 0.022 0.000 1.159 102 A HN 0.603 nan 8.150 nan 0.000 0.526 103 P HA 0.182 nan 4.420 nan 0.000 0.271 103 P C -0.293 176.968 177.300 -0.066 0.000 1.218 103 P CA -0.161 62.858 63.100 -0.134 0.000 0.780 103 P CB 0.825 32.221 31.700 -0.508 0.000 0.901 112 P HA 0.310 nan 4.420 nan 0.000 0.265 112 P C -0.501 176.857 177.300 0.097 0.000 1.193 112 P CA 0.099 63.244 63.100 0.074 0.000 0.765 112 P CB 0.183 31.909 31.700 0.044 0.000 0.823 113 F N 2.206 122.159 119.950 0.005 0.000 2.504 113 F HA 0.229 4.759 4.527 0.005 0.000 0.369 113 F C 0.528 176.330 175.800 0.003 0.000 1.082 113 F CA 0.254 58.258 58.000 0.007 0.000 1.216 113 F CB 0.536 39.539 39.000 0.005 0.000 1.108 113 F HN 0.390 nan 8.300 nan 0.000 0.554 114 E N 5.124 124.945 120.200 -0.632 0.000 2.343 114 E HA 0.421 4.772 4.350 0.002 0.000 0.288 114 E C -2.002 174.287 176.600 -0.517 0.000 0.907 114 E CA -0.586 55.554 56.400 -0.432 0.000 0.792 114 E CB 1.787 31.376 29.700 -0.185 0.000 1.275 114 E HN 0.459 nan 8.360 nan 0.000 0.402 115 V N 4.087 123.736 119.914 -0.441 0.000 2.604 115 V HA 0.613 4.734 4.120 0.002 0.000 0.305 115 V C -0.293 175.633 176.094 -0.281 0.000 1.043 115 V CA -0.726 61.364 62.300 -0.350 0.000 0.888 115 V CB 1.911 33.577 31.823 -0.261 0.000 0.995 115 V HN 0.592 nan 8.190 nan 0.000 0.429 116 R N 2.981 123.292 120.500 -0.314 0.000 2.575 116 R HA 0.648 4.989 4.340 0.002 0.000 0.293 116 R C -1.498 174.570 176.300 -0.387 0.000 0.983 116 R CA -0.831 55.068 56.100 -0.336 0.000 0.887 116 R CB 2.361 32.476 30.300 -0.308 0.000 1.184 116 R HN 0.558 nan 8.270 nan 0.000 0.445 117 L N 3.114 124.065 121.223 -0.453 0.000 2.289 117 L HA 0.445 4.786 4.340 0.002 0.000 0.285 117 L C -1.477 175.064 176.870 -0.549 0.000 1.049 117 L CA -0.203 54.364 54.840 -0.456 0.000 0.804 117 L CB 0.627 42.423 42.059 -0.439 0.000 1.195 117 L HN 0.470 nan 8.230 nan 0.000 0.428 118 Y N 3.708 123.808 120.300 -0.333 0.000 2.429 118 Y HA 0.486 5.042 4.550 0.011 0.000 0.342 118 Y C -0.182 175.548 175.900 -0.284 0.000 1.004 118 Y CA -0.572 57.373 58.100 -0.259 0.000 1.075 118 Y CB 1.696 40.036 38.460 -0.199 0.000 1.214 118 Y HN 0.466 nan 8.280 nan 0.000 0.455 119 K N 3.862 124.196 120.400 -0.110 0.000 2.339 119 K HA 0.319 4.641 4.320 0.002 0.000 0.264 119 K C -0.241 176.340 176.600 -0.032 0.000 0.986 119 K CA -0.255 55.952 56.287 -0.133 0.000 0.866 119 K CB 0.282 32.657 32.500 -0.209 0.000 1.103 119 K HN 0.903 nan 8.250 nan 0.000 0.441 120 N N 2.910 121.594 118.700 -0.027 0.000 1.241 120 N HA -0.283 4.458 4.740 0.002 0.000 0.135 120 N C 0.293 175.811 175.510 0.013 0.000 0.723 120 N CA 1.584 54.628 53.050 -0.011 0.000 0.950 120 N CB -0.741 37.743 38.487 -0.005 0.000 1.215 120 N HN 0.580 nan 8.380 nan 0.000 0.520 121 K N 1.970 122.384 120.400 0.023 0.000 2.379 121 K HA 0.160 4.481 4.320 0.002 0.000 0.194 121 K C -0.676 176.027 176.600 0.172 0.000 1.031 121 K CA 0.392 56.707 56.287 0.047 0.000 1.037 121 K CB 0.060 32.564 32.500 0.006 0.000 0.824 121 K HN 0.379 nan 8.250 nan 0.000 0.516 122 D N 1.217 121.686 120.400 0.115 0.000 2.348 122 D HA -0.026 4.615 4.640 0.002 0.000 0.253 122 D C 0.079 176.367 176.300 -0.019 0.000 1.161 122 D CA 0.061 54.095 54.000 0.057 0.000 0.876 122 D CB 0.821 41.618 40.800 -0.005 0.000 1.160 122 D HN 0.045 nan 8.370 nan 0.000 0.459 123 M N 3.092 122.580 119.600 -0.186 0.000 2.246 123 M HA 0.037 4.519 4.480 0.002 0.000 0.350 123 M C 0.994 177.076 176.300 -0.364 0.000 1.406 123 M CA 0.185 55.102 55.300 -0.639 0.000 1.089 123 M CB 0.445 32.706 32.600 -0.564 0.000 1.782 123 M HN 0.467 nan 8.290 nan 0.000 0.457 124 I N 1.103 121.438 120.570 -0.392 0.000 4.187 124 I HA 0.302 4.474 4.170 0.002 0.000 0.326 124 I C 0.216 176.234 176.117 -0.165 0.000 1.302 124 I CA -0.145 61.021 61.300 -0.224 0.000 1.196 124 I CB 0.371 38.210 38.000 -0.269 0.000 1.095 124 I HN 0.685 nan 8.210 nan 0.000 0.411 125 Q N 1.161 120.811 119.800 -0.250 0.000 2.386 125 Q HA 0.378 4.719 4.340 0.002 0.000 0.274 125 Q C -1.329 174.540 176.000 -0.219 0.000 1.011 125 Q CA -0.500 55.200 55.803 -0.172 0.000 0.867 125 Q CB 2.796 31.462 28.738 -0.120 0.000 1.409 125 Q HN 0.205 nan 8.270 nan 0.000 0.395 126 T N 3.015 117.481 114.554 -0.148 0.000 2.861 126 T HA 0.659 5.011 4.350 0.002 0.000 0.287 126 T C -1.320 173.339 174.700 -0.069 0.000 1.003 126 T CA -0.456 61.561 62.100 -0.140 0.000 0.977 126 T CB 0.717 69.507 68.868 -0.129 0.000 0.996 126 T HN 0.503 nan 8.240 nan 0.000 0.448 127 L N 3.957 125.149 121.223 -0.051 0.000 2.341 127 L HA 0.581 4.923 4.340 0.002 0.000 0.278 127 L C 0.902 177.858 176.870 0.142 0.000 1.005 127 L CA -0.684 54.190 54.840 0.057 0.000 0.818 127 L CB 2.147 44.265 42.059 0.099 0.000 1.259 127 L HN 0.796 nan 8.230 nan 0.000 0.418 128 T N -0.323 114.367 114.554 0.226 0.000 3.046 128 T HA 0.100 4.452 4.350 0.002 0.000 0.270 128 T C 0.170 175.042 174.700 0.286 0.000 0.920 128 T CA -0.117 62.131 62.100 0.247 0.000 0.874 128 T CB 0.114 69.041 68.868 0.099 0.000 1.214 128 T HN 0.401 nan 8.240 nan 0.000 0.536 129 N N 1.706 120.508 118.700 0.169 0.000 2.426 129 N HA 0.156 4.897 4.740 0.002 0.000 0.257 129 N C 0.881 176.185 175.510 -0.343 0.000 1.002 129 N CA -0.048 52.981 53.050 -0.035 0.000 0.942 129 N CB 1.640 40.108 38.487 -0.031 0.000 1.112 129 N HN 0.138 nan 8.380 nan 0.000 0.499 130 K N 0.791 120.962 120.400 -0.382 0.000 2.404 130 K HA 0.130 4.451 4.320 0.002 0.000 0.194 130 K C 1.492 177.868 176.600 -0.374 0.000 1.023 130 K CA 0.238 56.147 56.287 -0.631 0.000 1.094 130 K CB -0.017 32.270 32.500 -0.356 0.000 0.841 130 K HN 0.434 nan 8.250 nan 0.000 0.523 131 S N -0.168 115.391 115.700 -0.235 0.000 2.444 131 S HA 0.126 4.598 4.470 0.002 0.000 0.223 131 S C 0.564 175.089 174.600 -0.124 0.000 1.054 131 S CA 0.158 58.271 58.200 -0.144 0.000 0.947 131 S CB 0.258 63.404 63.200 -0.090 0.000 0.850 131 S HN 0.398 nan 8.310 nan 0.000 0.527 132 K N 1.309 121.640 120.400 -0.114 0.000 2.095 132 K HA 0.517 4.839 4.320 0.002 0.000 0.252 132 K C -0.271 176.283 176.600 -0.076 0.000 0.977 132 K CA -0.555 55.688 56.287 -0.073 0.000 0.900 132 K CB 1.142 33.615 32.500 -0.044 0.000 1.060 132 K HN 0.393 nan 8.250 nan 0.000 0.449 133 I N 3.090 123.635 120.570 -0.041 0.000 2.533 133 I HA 0.072 4.244 4.170 0.002 0.000 0.284 133 I C 0.629 176.743 176.117 -0.005 0.000 1.109 133 I CA 0.360 61.648 61.300 -0.021 0.000 1.412 133 I CB 0.484 38.481 38.000 -0.005 0.000 1.396 133 I HN 0.472 nan 8.210 nan 0.000 0.543 134 Q N 5.266 125.071 119.800 0.009 0.000 2.337 134 Q HA 0.376 4.717 4.340 0.002 0.000 0.266 134 Q C -0.859 175.160 176.000 0.031 0.000 1.023 134 Q CA -1.074 54.744 55.803 0.025 0.000 0.829 134 Q CB 2.064 30.827 28.738 0.042 0.000 1.306 134 Q HN 0.468 nan 8.270 nan 0.000 0.449 135 N N 0.988 119.713 118.700 0.042 0.000 2.479 135 N HA 0.238 4.980 4.740 0.002 0.000 0.257 135 N C -0.802 174.744 175.510 0.061 0.000 1.232 135 N CA -0.108 52.980 53.050 0.064 0.000 0.920 135 N CB 1.137 39.674 38.487 0.083 0.000 1.105 135 N HN 0.449 nan 8.380 nan 0.000 0.444 136 V N -0.974 118.989 119.914 0.082 0.000 2.823 136 V HA 0.989 5.110 4.120 0.002 0.000 0.312 136 V C 0.519 176.677 176.094 0.106 0.000 1.072 136 V CA 0.468 62.800 62.300 0.053 0.000 0.937 136 V CB 0.980 32.803 31.823 0.001 0.000 1.013 136 V HN 0.919 nan 8.190 nan 0.000 0.430 137 G N 2.357 111.213 108.800 0.092 0.000 2.378 137 G HA2 0.543 4.504 3.960 0.002 0.000 0.198 137 G HA3 0.543 4.504 3.960 0.002 0.000 0.198 137 G C 0.392 175.451 174.900 0.266 0.000 1.223 137 G CA -0.035 45.181 45.100 0.194 0.000 1.088 137 G HN 2.917 nan 8.290 nan 0.000 0.530 138 G N -2.980 105.993 108.800 0.288 0.000 2.362 138 G HA2 0.597 4.558 3.960 0.002 0.000 0.288 138 G HA3 0.597 4.558 3.960 0.002 0.000 0.288 138 G C -0.706 174.199 174.900 0.009 0.000 1.305 138 G CA 0.679 45.822 45.100 0.072 0.000 0.910 138 G HN 1.704 nan 8.290 nan 0.000 0.518 139 T N 0.541 114.932 114.554 -0.271 0.000 2.795 139 T HA 0.688 5.040 4.350 0.002 0.000 0.282 139 T C -1.328 173.123 174.700 -0.415 0.000 0.980 139 T CA 0.114 62.126 62.100 -0.146 0.000 1.012 139 T CB 1.025 69.843 68.868 -0.082 0.000 0.936 139 T HN 0.447 nan 8.240 nan 0.000 0.457 140 Y N 0.658 121.020 120.300 0.105 0.000 2.470 140 Y HA 0.314 4.867 4.550 0.005 0.000 0.341 140 Y C 0.376 176.339 175.900 0.105 0.000 1.021 140 Y CA -1.136 57.008 58.100 0.075 0.000 1.025 140 Y CB 1.589 40.074 38.460 0.041 0.000 1.266 140 Y HN 0.572 nan 8.280 nan 0.000 0.448 141 E N 4.182 124.491 120.200 0.182 0.000 2.316 141 E HA 0.465 4.817 4.350 0.002 0.000 0.275 141 E C -1.095 175.486 176.600 -0.032 0.000 1.029 141 E CA -0.175 56.290 56.400 0.107 0.000 0.871 141 E CB 0.993 30.734 29.700 0.069 0.000 1.022 141 E HN 0.449 nan 8.360 nan 0.000 0.418 142 L N 2.682 123.889 121.223 -0.027 0.000 2.388 142 L HA 0.485 4.826 4.340 0.002 0.000 0.264 142 L C -0.519 176.245 176.870 -0.176 0.000 0.998 142 L CA -0.858 53.873 54.840 -0.181 0.000 0.817 142 L CB 1.831 43.805 42.059 -0.142 0.000 1.338 142 L HN 0.578 nan 8.230 nan 0.000 0.414 143 H N -0.452 118.664 119.070 0.076 0.000 2.621 143 H HA 0.422 4.978 4.556 0.001 0.000 0.360 143 H C -0.630 174.720 175.328 0.036 0.000 1.163 143 H CA -1.168 54.921 56.048 0.068 0.000 1.194 143 H CB 2.126 31.920 29.762 0.054 0.000 1.649 143 H HN 0.210 nan 8.280 nan 0.000 0.532 144 V N 1.965 121.985 119.914 0.176 0.000 2.726 144 V HA -0.063 4.058 4.120 0.002 0.000 0.304 144 V C 1.468 177.602 176.094 0.067 0.000 1.115 144 V CA 2.014 64.368 62.300 0.090 0.000 1.264 144 V CB -0.081 31.783 31.823 0.068 0.000 0.867 144 V HN 1.226 nan 8.190 nan 0.000 0.498 145 G N 3.352 112.168 108.800 0.027 0.000 2.225 145 G HA2 -0.206 3.756 3.960 0.002 0.000 0.254 145 G HA3 -0.206 3.756 3.960 0.002 0.000 0.254 145 G C 0.004 174.905 174.900 0.001 0.000 0.988 145 G CA 0.140 45.247 45.100 0.012 0.000 0.625 145 G HN 0.698 nan 8.290 nan 0.000 0.527 146 D N 1.454 121.853 120.400 -0.000 0.000 2.382 146 D HA 0.519 5.160 4.640 0.002 0.000 0.240 146 D C 1.035 177.302 176.300 -0.055 0.000 1.146 146 D CA 1.263 55.247 54.000 -0.027 0.000 0.897 146 D CB 1.194 41.961 40.800 -0.055 0.000 1.197 146 D HN 0.551 nan 8.370 nan 0.000 0.432 147 T N -1.513 113.009 114.554 -0.052 0.000 2.908 147 T HA 0.679 5.031 4.350 0.002 0.000 0.290 147 T C -0.325 174.341 174.700 -0.056 0.000 1.034 147 T CA -0.935 61.138 62.100 -0.045 0.000 1.010 147 T CB 1.168 70.019 68.868 -0.028 0.000 1.068 147 T HN 0.122 nan 8.240 nan 0.000 0.481 148 I N 2.090 122.650 120.570 -0.017 0.000 2.465 148 I HA 0.600 4.771 4.170 0.002 0.000 0.291 148 I C -0.864 175.248 176.117 -0.008 0.000 1.014 148 I CA -0.454 60.792 61.300 -0.089 0.000 1.093 148 I CB 1.817 39.740 38.000 -0.129 0.000 1.267 148 I HN 0.829 nan 8.210 nan 0.000 0.431 149 D N 4.931 125.258 120.400 -0.122 0.000 2.934 149 D HA 0.496 5.137 4.640 0.002 0.000 0.230 149 D C -1.703 174.475 176.300 -0.204 0.000 1.204 149 D CA -0.367 53.616 54.000 -0.028 0.000 0.873 149 D CB 2.489 43.282 40.800 -0.013 0.000 1.645 149 D HN 0.280 nan 8.370 nan 0.000 0.502 150 L N 4.416 125.513 121.223 -0.209 0.000 2.305 150 L HA 0.576 4.917 4.340 0.002 0.000 0.284 150 L C -1.488 175.007 176.870 -0.625 0.000 1.013 150 L CA -0.467 54.094 54.840 -0.466 0.000 0.819 150 L CB 1.040 42.784 42.059 -0.525 0.000 1.227 150 L HN 0.314 nan 8.230 nan 0.000 0.417 151 I N 5.634 125.834 120.570 -0.617 0.000 2.436 151 I HA 0.344 4.515 4.170 0.002 0.000 0.289 151 I C -0.700 175.018 176.117 -0.665 0.000 1.010 151 I CA -0.379 60.608 61.300 -0.522 0.000 1.098 151 I CB 1.400 39.288 38.000 -0.187 0.000 1.266 151 I HN 0.380 nan 8.210 nan 0.000 0.434 152 F N 4.546 124.335 119.950 -0.269 0.000 2.408 152 F HA 0.375 4.902 4.527 -0.000 0.000 0.344 152 F C 1.636 177.306 175.800 -0.218 0.000 1.112 152 F CA -0.418 57.407 58.000 -0.293 0.000 1.096 152 F CB 0.707 39.507 39.000 -0.334 0.000 1.129 152 F HN 0.486 nan 8.300 nan 0.000 0.486 153 N N 0.571 119.221 118.700 -0.083 0.000 2.013 153 N HA -0.177 4.564 4.740 0.002 0.000 0.195 153 N C 0.249 175.742 175.510 -0.028 0.000 1.051 153 N CA 1.097 54.099 53.050 -0.079 0.000 0.851 153 N CB 0.061 38.469 38.487 -0.132 0.000 1.044 153 N HN 0.465 nan 8.380 nan 0.000 0.422 154 S N -0.334 115.349 115.700 -0.028 0.000 2.473 154 S HA 0.167 4.639 4.470 0.002 0.000 0.307 154 S C 0.502 175.088 174.600 -0.025 0.000 1.094 154 S CA -0.832 57.376 58.200 0.013 0.000 1.070 154 S CB 1.314 64.543 63.200 0.048 0.000 1.019 154 S HN 0.128 nan 8.310 nan 0.000 0.480 155 E N 3.393 123.555 120.200 -0.063 0.000 2.118 155 E HA -0.178 4.174 4.350 0.002 0.000 0.195 155 E C 0.790 177.166 176.600 -0.373 0.000 0.992 155 E CA 1.781 58.016 56.400 -0.274 0.000 0.804 155 E CB -0.361 29.139 29.700 -0.333 0.000 0.741 155 E HN 0.841 nan 8.360 nan 0.000 0.458 156 H N 0.101 119.132 119.070 -0.066 0.000 2.539 156 H HA 0.130 4.687 4.556 0.002 0.000 0.267 156 H C 1.632 176.951 175.328 -0.016 0.000 0.982 156 H CA 0.209 56.230 56.048 -0.044 0.000 1.146 156 H CB 0.110 29.863 29.762 -0.015 0.000 1.382 156 H HN 0.156 nan 8.280 nan 0.000 0.577 157 Q N 0.096 119.942 119.800 0.076 0.000 2.369 157 Q HA 0.014 4.355 4.340 0.002 0.000 0.206 157 Q C 0.086 176.200 176.000 0.189 0.000 0.963 157 Q CA 0.446 56.347 55.803 0.163 0.000 0.894 157 Q CB 0.673 29.522 28.738 0.185 0.000 0.965 157 Q HN 0.212 nan 8.270 nan 0.000 0.475 158 V N 0.579 120.494 119.914 0.001 0.000 2.628 158 V HA 0.281 4.402 4.120 0.002 0.000 0.306 158 V C -0.887 175.157 176.094 -0.083 0.000 1.045 158 V CA -0.779 61.490 62.300 -0.052 0.000 0.905 158 V CB 1.633 33.243 31.823 -0.356 0.000 0.997 158 V HN 0.119 nan 8.190 nan 0.000 0.436 159 L N 6.360 127.567 121.223 -0.026 0.000 2.385 159 L HA 0.245 4.586 4.340 0.002 0.000 0.285 159 L C 1.409 178.283 176.870 0.006 0.000 1.125 159 L CA -0.238 54.599 54.840 -0.004 0.000 0.890 159 L CB 0.769 42.839 42.059 0.018 0.000 1.251 159 L HN 0.645 nan 8.230 nan 0.000 0.445 160 K N 0.533 120.931 120.400 -0.003 0.000 2.504 160 K HA -0.033 4.288 4.320 0.002 0.000 0.195 160 K C 1.312 177.993 176.600 0.134 0.000 1.036 160 K CA 0.392 56.723 56.287 0.074 0.000 0.984 160 K CB -0.389 32.155 32.500 0.074 0.000 0.788 160 K HN 0.519 nan 8.250 nan 0.000 0.488 161 N N 0.404 119.157 118.700 0.088 0.000 2.236 161 N HA 0.097 4.838 4.740 0.002 0.000 0.196 161 N C 0.297 175.876 175.510 0.115 0.000 1.114 161 N CA 0.279 53.379 53.050 0.083 0.000 0.859 161 N CB 0.259 38.775 38.487 0.048 0.000 0.982 161 N HN 0.421 nan 8.380 nan 0.000 0.493 162 N N -0.697 118.084 118.700 0.135 0.000 2.307 162 N HA 0.110 4.852 4.740 0.002 0.000 0.248 162 N C -1.105 174.491 175.510 0.144 0.000 1.322 162 N CA 0.060 53.208 53.050 0.163 0.000 0.861 162 N CB 0.792 39.340 38.487 0.102 0.000 1.303 162 N HN -0.148 nan 8.380 nan 0.000 0.498 163 T N 0.755 115.435 114.554 0.209 0.000 2.848 163 T HA 0.482 4.833 4.350 0.002 0.000 0.285 163 T C -1.381 173.605 174.700 0.477 0.000 0.995 163 T CA -0.256 61.961 62.100 0.195 0.000 0.970 163 T CB 1.063 70.041 68.868 0.183 0.000 0.976 163 T HN 0.236 nan 8.240 nan 0.000 0.441 164 Y N -0.062 120.510 120.300 0.454 0.000 2.677 164 Y HA 0.783 5.334 4.550 0.001 0.000 0.334 164 Y C -2.106 174.058 175.900 0.439 0.000 1.196 164 Y CA -1.983 56.371 58.100 0.424 0.000 1.059 164 Y CB 0.950 39.493 38.460 0.138 0.000 1.315 164 Y HN 0.832 nan 8.280 nan 0.000 0.455 165 W N 1.224 122.760 121.300 0.394 0.000 3.213 165 W HA 0.859 5.517 4.660 -0.004 0.000 0.318 165 W C -1.379 175.094 176.519 -0.076 0.000 1.248 165 W CA -1.192 56.215 57.345 0.103 0.000 1.187 165 W CB 1.574 31.105 29.460 0.119 0.000 1.403 165 W HN 1.179 nan 8.180 nan 0.000 0.556 166 G N 1.288 109.878 108.800 -0.350 0.000 2.687 166 G HA2 0.758 4.719 3.960 0.002 0.000 0.291 166 G HA3 0.758 4.719 3.960 0.002 0.000 0.291 166 G C -2.393 172.507 174.900 -0.001 0.000 1.420 166 G CA -1.015 43.810 45.100 -0.459 0.000 0.796 166 G HN 0.840 nan 8.290 nan 0.000 0.485 167 I N -0.440 120.297 120.570 0.279 0.000 2.775 167 I HA 0.728 4.899 4.170 0.002 0.000 0.295 167 I C -1.803 174.575 176.117 0.434 0.000 1.287 167 I CA -1.124 60.443 61.300 0.445 0.000 1.029 167 I CB 2.220 40.473 38.000 0.422 0.000 1.282 167 I HN 0.608 nan 8.210 nan 0.000 0.426 168 I N 7.005 127.835 120.570 0.433 0.000 2.619 168 I HA 0.426 4.597 4.170 0.002 0.000 0.292 168 I C -1.764 174.498 176.117 0.241 0.000 1.100 168 I CA -0.925 60.556 61.300 0.302 0.000 1.043 168 I CB 2.001 40.131 38.000 0.216 0.000 1.239 168 I HN 0.590 nan 8.210 nan 0.000 0.420 169 L N 7.633 128.907 121.223 0.085 0.000 2.281 169 L HA 0.356 4.697 4.340 0.002 0.000 0.285 169 L C -0.121 176.652 176.870 -0.162 0.000 1.074 169 L CA 0.292 54.973 54.840 -0.264 0.000 0.817 169 L CB 0.968 42.840 42.059 -0.310 0.000 1.168 169 L HN 0.738 nan 8.230 nan 0.000 0.434 170 L N 4.963 126.077 121.223 -0.183 0.000 2.202 170 L HA 0.455 4.796 4.340 0.002 0.000 0.205 170 L C 0.746 177.548 176.870 -0.113 0.000 1.083 170 L CA 0.620 55.404 54.840 -0.094 0.000 0.790 170 L CB -0.304 41.727 42.059 -0.045 0.000 0.942 170 L HN 0.809 nan 8.230 nan 0.000 0.452 171 A N 0.377 123.093 122.820 -0.174 0.000 2.599 171 A HA 0.431 4.752 4.320 0.002 0.000 0.294 171 A C -1.342 176.124 177.584 -0.197 0.000 1.055 171 A CA -0.705 51.242 52.037 -0.151 0.000 0.683 171 A CB 0.765 19.700 19.000 -0.108 0.000 1.278 171 A HN 0.265 nan 8.150 nan 0.000 0.412 172 N N 2.075 120.670 118.700 -0.174 0.000 2.813 172 N HA 0.302 5.043 4.740 0.002 0.000 0.282 172 N C -2.806 172.576 175.510 -0.213 0.000 1.748 172 N CA -0.970 51.975 53.050 -0.174 0.000 0.860 172 N CB 1.250 39.666 38.487 -0.118 0.000 1.204 172 N HN 0.511 nan 8.380 nan 0.000 0.490 173 P HA 0.112 nan 4.420 nan 0.000 0.272 173 P C 0.661 177.710 177.300 -0.418 0.000 1.230 173 P CA -0.146 62.667 63.100 -0.478 0.000 0.788 173 P CB 1.518 32.610 31.700 -1.013 0.000 0.949 174 Q N 0.708 120.362 119.800 -0.244 0.000 2.152 174 Q HA -0.156 4.186 4.340 0.002 0.000 0.206 174 Q C 1.725 177.699 176.000 -0.042 0.000 0.985 174 Q CA 1.868 57.613 55.803 -0.097 0.000 0.863 174 Q CB -1.126 27.607 28.738 -0.009 0.000 0.904 174 Q HN 0.699 nan 8.270 nan 0.000 0.422 175 F N -1.881 118.088 119.950 0.031 0.000 2.641 175 F HA 0.136 4.664 4.527 0.002 0.000 0.298 175 F C 0.483 176.319 175.800 0.060 0.000 1.146 175 F CA -0.257 57.765 58.000 0.036 0.000 1.464 175 F CB -0.139 38.879 39.000 0.031 0.000 1.101 175 F HN -0.126 nan 8.300 nan 0.000 0.585 176 I N 0.000 120.578 120.570 0.013 0.000 2.984 176 I HA 0.000 4.171 4.170 0.002 0.000 0.288 176 I CA 0.000 61.392 61.300 0.153 0.000 1.566 176 I CB 0.000 38.056 38.000 0.093 0.000 1.214 176 I HN 0.000 nan 8.210 nan 0.000 0.494