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 3pys_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.390 176.600 -0.350 0.000 1.382 2 E CA 0.000 56.263 56.400 -0.228 0.000 0.976 2 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 3 Q N 0.155 119.815 119.800 -0.233 0.000 2.417 3 Q HA 0.308 4.648 4.340 0.000 0.000 0.241 3 Q C -1.148 174.701 176.000 -0.252 0.000 1.008 3 Q CA 0.213 55.994 55.803 -0.037 0.000 0.901 3 Q CB 0.593 29.410 28.738 0.131 0.000 1.259 3 Q HN 0.191 nan 8.270 nan 0.000 0.489 4 Y N 0.489 120.769 120.300 -0.032 0.000 2.364 4 Y HA 0.417 4.967 4.550 0.000 0.000 0.340 4 Y C -0.903 175.076 175.900 0.132 0.000 0.975 4 Y CA -0.822 57.296 58.100 0.030 0.000 1.089 4 Y CB 1.186 39.629 38.460 -0.029 0.000 1.192 4 Y HN 0.528 nan 8.280 nan 0.000 0.454 5 Y N 1.055 121.426 120.300 0.118 0.000 2.553 5 Y HA 0.864 5.414 4.550 0.000 0.000 0.347 5 Y C -0.389 175.492 175.900 -0.032 0.000 1.019 5 Y CA -0.776 57.308 58.100 -0.027 0.000 1.032 5 Y CB 2.285 40.675 38.460 -0.118 0.000 1.284 5 Y HN 0.713 nan 8.280 nan 0.000 0.466 6 G N 0.742 108.838 108.800 -1.173 0.000 2.619 6 G HA2 0.520 4.480 3.960 0.000 0.000 0.305 6 G HA3 0.520 4.480 3.960 0.000 0.000 0.305 6 G C -1.813 172.429 174.900 -1.097 0.000 1.330 6 G CA -0.943 43.668 45.100 -0.815 0.000 0.789 6 G HN 0.519 nan 8.290 nan 0.000 0.487 7 T N 0.182 114.450 114.554 -0.477 0.000 2.985 7 T HA 0.612 4.962 4.350 0.000 0.000 0.315 7 T C 0.216 174.821 174.700 -0.158 0.000 1.001 7 T CA -0.027 61.899 62.100 -0.291 0.000 1.016 7 T CB 1.126 69.931 68.868 -0.104 0.000 0.993 7 T HN 0.964 nan 8.240 nan 0.000 0.454 8 G N 2.102 110.817 108.800 -0.142 0.000 2.400 8 G HA2 0.745 4.705 3.960 0.000 0.000 0.301 8 G HA3 0.745 4.705 3.960 0.000 0.000 0.301 8 G C -0.688 174.187 174.900 -0.040 0.000 1.154 8 G CA -0.534 44.519 45.100 -0.078 0.000 0.852 8 G HN 0.651 nan 8.290 nan 0.000 0.511 9 R N 0.606 121.094 120.500 -0.020 0.000 2.604 9 R HA 0.575 4.915 4.340 0.000 0.000 0.261 9 R C -1.710 174.592 176.300 0.003 0.000 1.080 9 R CA -0.852 55.246 56.100 -0.004 0.000 0.917 9 R CB 1.772 32.071 30.300 -0.003 0.000 1.252 9 R HN 0.592 nan 8.270 nan 0.000 0.456 10 R N 3.129 123.635 120.500 0.011 0.000 3.971 10 R HA 0.086 4.426 4.340 0.000 0.000 0.243 10 R C -1.399 174.912 176.300 0.018 0.000 1.054 10 R CA -0.292 55.816 56.100 0.013 0.000 1.243 10 R CB 0.644 30.951 30.300 0.013 0.000 1.244 10 R HN 0.867 nan 8.270 nan 0.000 0.547 11 K N 2.786 123.196 120.400 0.017 0.000 3.167 11 K HA -0.186 4.134 4.320 0.000 0.000 0.272 11 K C -0.572 176.041 176.600 0.022 0.000 1.137 11 K CA 1.272 57.570 56.287 0.019 0.000 0.800 11 K CB -0.856 31.658 32.500 0.023 0.000 1.253 11 K HN 0.886 nan 8.250 nan 0.000 0.497 12 E N -2.654 117.557 120.200 0.019 0.000 2.440 12 E HA -0.281 4.069 4.350 0.000 0.000 0.246 12 E C -0.428 176.187 176.600 0.025 0.000 1.165 12 E CA 0.726 57.138 56.400 0.020 0.000 0.726 12 E CB -0.813 28.898 29.700 0.019 0.000 1.271 12 E HN 0.550 nan 8.360 nan 0.000 0.397 13 A N 0.680 123.517 122.820 0.027 0.000 3.105 13 A HA 0.473 4.793 4.320 0.000 0.000 0.336 13 A C 0.378 177.979 177.584 0.029 0.000 1.042 13 A CA -0.565 51.493 52.037 0.034 0.000 0.851 13 A CB 0.388 19.416 19.000 0.046 0.000 1.068 13 A HN 0.084 nan 8.150 nan 0.000 0.477 14 V N -0.235 119.692 119.914 0.022 0.000 3.611 14 V HA 0.640 4.760 4.120 0.000 0.000 0.296 14 V C 0.820 176.920 176.094 0.009 0.000 1.091 14 V CA 0.177 62.486 62.300 0.013 0.000 1.103 14 V CB 1.000 32.833 31.823 0.016 0.000 1.157 14 V HN 1.316 nan 8.190 nan 0.000 0.471 15 A N 1.062 123.876 122.820 -0.010 0.000 2.626 15 A HA 0.490 4.810 4.320 0.000 0.000 0.293 15 A C -0.218 177.328 177.584 -0.064 0.000 1.111 15 A CA -0.769 51.253 52.037 -0.024 0.000 0.874 15 A CB 0.539 19.528 19.000 -0.018 0.000 1.451 15 A HN 0.737 nan 8.150 nan 0.000 0.396 16 R N 0.139 120.618 120.500 -0.034 0.000 2.811 16 R HA 0.374 4.714 4.340 0.000 0.000 0.265 16 R C -0.550 175.664 176.300 -0.144 0.000 1.026 16 R CA 0.206 56.279 56.100 -0.044 0.000 1.142 16 R CB 0.604 30.960 30.300 0.093 0.000 1.027 16 R HN 0.378 nan 8.270 nan 0.000 0.465 17 V N 4.025 123.752 119.914 -0.312 0.000 2.516 17 V HA 0.222 4.342 4.120 0.000 0.000 0.271 17 V C -0.982 175.026 176.094 -0.144 0.000 0.992 17 V CA -0.531 61.623 62.300 -0.242 0.000 0.857 17 V CB 0.325 31.964 31.823 -0.306 0.000 1.047 17 V HN 0.517 nan 8.190 nan 0.000 0.455 18 F N 4.218 124.288 119.950 0.200 0.000 2.396 18 F HA 0.726 5.253 4.527 0.000 0.000 0.343 18 F C 0.093 176.016 175.800 0.204 0.000 1.104 18 F CA -0.623 57.548 58.000 0.284 0.000 1.161 18 F CB 1.446 40.678 39.000 0.386 0.000 1.146 18 F HN 0.294 nan 8.300 nan 0.000 0.522 19 L N 4.445 125.890 121.223 0.370 0.000 2.845 19 L HA 0.398 4.738 4.340 0.000 0.000 0.253 19 L C -1.348 175.691 176.870 0.281 0.000 0.959 19 L CA -0.448 54.542 54.840 0.251 0.000 1.001 19 L CB 0.673 42.805 42.059 0.121 0.000 1.374 19 L HN 0.649 nan 8.230 nan 0.000 0.469 20 R N 4.517 125.154 120.500 0.230 0.000 2.407 20 R HA 0.590 4.930 4.340 0.000 0.000 0.303 20 R C -2.531 173.825 176.300 0.094 0.000 0.981 20 R CA -1.849 54.368 56.100 0.195 0.000 0.905 20 R CB 0.515 30.884 30.300 0.115 0.000 1.099 20 R HN 0.271 nan 8.270 nan 0.000 0.459 21 P HA -0.022 nan 4.420 nan 0.000 0.263 21 P C -0.192 176.947 177.300 -0.268 0.000 1.175 21 P CA 0.469 63.328 63.100 -0.402 0.000 0.761 21 P CB 0.802 32.226 31.700 -0.459 0.000 0.794 22 G N 2.136 110.749 108.800 -0.312 0.000 2.793 22 G HA2 0.105 4.065 3.960 0.000 0.000 0.248 22 G HA3 0.105 4.065 3.960 0.000 0.000 0.248 22 G C 0.372 175.173 174.900 -0.165 0.000 1.198 22 G CA -0.412 44.585 45.100 -0.171 0.000 0.865 22 G HN 0.372 nan 8.290 nan 0.000 0.534 23 N N -0.767 117.880 118.700 -0.088 0.000 2.220 23 N HA 0.292 5.032 4.740 0.000 0.000 0.182 23 N C 1.404 176.889 175.510 -0.041 0.000 1.023 23 N CA 1.173 54.185 53.050 -0.063 0.000 0.856 23 N CB 0.421 38.887 38.487 -0.034 0.000 0.997 23 N HN 0.866 nan 8.380 nan 0.000 0.429 24 G N 0.018 108.808 108.800 -0.018 0.000 3.987 24 G HA2 -0.131 3.829 3.960 0.000 0.000 0.220 24 G HA3 -0.131 3.829 3.960 0.000 0.000 0.220 24 G C -0.206 174.708 174.900 0.023 0.000 0.871 24 G CA -0.644 44.459 45.100 0.004 0.000 0.881 24 G HN 0.050 nan 8.290 nan 0.000 0.674 25 K N 0.961 121.380 120.400 0.031 0.000 2.527 25 K HA 0.368 4.688 4.320 0.000 0.000 0.278 25 K C -0.306 176.336 176.600 0.071 0.000 0.981 25 K CA 0.555 56.876 56.287 0.056 0.000 1.009 25 K CB 0.606 33.134 32.500 0.047 0.000 0.895 25 K HN 0.029 nan 8.250 nan 0.000 0.493 26 V N 4.209 124.187 119.914 0.106 0.000 2.564 26 V HA 0.052 4.172 4.120 0.000 0.000 0.259 26 V C -0.676 175.524 176.094 0.177 0.000 0.936 26 V CA -0.788 61.582 62.300 0.117 0.000 0.867 26 V CB 1.238 33.084 31.823 0.039 0.000 1.076 26 V HN 0.847 nan 8.190 nan 0.000 0.476 27 T N 2.717 117.373 114.554 0.171 0.000 2.901 27 T HA 0.476 4.826 4.350 0.000 0.000 0.301 27 T C -0.088 174.709 174.700 0.162 0.000 1.012 27 T CA 0.168 62.374 62.100 0.177 0.000 1.135 27 T CB 1.324 70.312 68.868 0.200 0.000 0.936 27 T HN 0.281 nan 8.240 nan 0.000 0.539 28 V N 4.513 124.476 119.914 0.080 0.000 2.577 28 V HA 0.288 4.408 4.120 0.000 0.000 0.294 28 V C -0.245 175.767 176.094 -0.136 0.000 1.052 28 V CA -1.199 61.083 62.300 -0.030 0.000 0.891 28 V CB 1.492 33.346 31.823 0.051 0.000 1.017 28 V HN 0.946 nan 8.190 nan 0.000 0.436 29 N N 3.729 122.342 118.700 -0.145 0.000 2.725 29 N HA -0.152 4.588 4.740 0.000 0.000 0.251 29 N C 0.589 176.040 175.510 -0.099 0.000 1.031 29 N CA 2.009 54.976 53.050 -0.139 0.000 0.720 29 N CB -0.788 37.548 38.487 -0.252 0.000 0.930 29 N HN 1.771 nan 8.380 nan 0.000 0.543 30 G N -0.633 108.170 108.800 0.005 0.000 2.752 30 G HA2 -0.053 3.907 3.960 0.000 0.000 0.234 30 G HA3 -0.053 3.907 3.960 0.000 0.000 0.234 30 G C -0.983 173.915 174.900 -0.003 0.000 1.367 30 G CA 0.136 45.250 45.100 0.024 0.000 0.879 30 G HN 0.805 nan 8.290 nan 0.000 0.563 31 Q N -1.087 118.726 119.800 0.023 0.000 3.232 31 Q HA -0.119 4.221 4.340 0.000 0.000 0.025 31 Q C -0.025 176.016 176.000 0.068 0.000 1.708 31 Q CA 1.242 57.067 55.803 0.037 0.000 0.241 31 Q CB -0.581 28.178 28.738 0.036 0.000 0.584 31 Q HN 1.098 nan 8.270 nan 0.000 0.322 32 D N 0.049 120.501 120.400 0.088 0.000 2.363 32 D HA 0.105 4.745 4.640 0.000 0.000 0.240 32 D C 0.918 177.337 176.300 0.198 0.000 1.236 32 D CA -0.206 53.878 54.000 0.139 0.000 0.927 32 D CB 0.259 41.130 40.800 0.118 0.000 1.150 32 D HN 0.418 nan 8.370 nan 0.000 0.458 33 F N 2.160 122.185 119.950 0.125 0.000 2.102 33 F HA -0.190 4.337 4.527 0.000 0.000 0.298 33 F C 1.648 177.597 175.800 0.248 0.000 1.105 33 F CA 1.443 59.569 58.000 0.210 0.000 1.239 33 F CB -0.259 38.848 39.000 0.179 0.000 0.991 33 F HN 0.311 nan 8.300 nan 0.000 0.474 34 N N 0.188 118.919 118.700 0.052 0.000 2.550 34 N HA -0.073 4.667 4.740 0.000 0.000 0.186 34 N C 1.544 177.032 175.510 -0.037 0.000 1.110 34 N CA 0.907 53.925 53.050 -0.054 0.000 0.912 34 N CB -0.229 38.290 38.487 0.053 0.000 0.968 34 N HN 0.473 nan 8.380 nan 0.000 0.448 35 E N -0.479 119.720 120.200 -0.001 0.000 2.057 35 E HA -0.051 4.299 4.350 0.000 0.000 0.190 35 E C 1.688 178.259 176.600 -0.048 0.000 0.969 35 E CA 0.551 56.948 56.400 -0.006 0.000 0.812 35 E CB -0.294 29.424 29.700 0.029 0.000 0.777 35 E HN 0.329 nan 8.360 nan 0.000 0.455 36 Y N 0.084 120.242 120.300 -0.237 0.000 2.109 36 Y HA 0.013 4.563 4.550 0.000 0.000 0.285 36 Y C 0.137 175.763 175.900 -0.458 0.000 1.131 36 Y CA 1.247 59.099 58.100 -0.414 0.000 1.121 36 Y CB -0.148 37.912 38.460 -0.668 0.000 0.987 36 Y HN -0.065 nan 8.280 nan 0.000 0.495 37 F N 2.597 122.470 119.950 -0.129 0.000 2.464 37 F HA 0.262 4.789 4.527 0.000 0.000 0.353 37 F C 0.187 175.852 175.800 -0.225 0.000 1.191 37 F CA -0.015 57.841 58.000 -0.240 0.000 1.147 37 F CB 0.051 38.900 39.000 -0.252 0.000 1.294 37 F HN 0.042 nan 8.300 nan 0.000 0.583 38 Q N 2.136 121.892 119.800 -0.073 0.000 2.321 38 Q HA 0.498 4.838 4.340 0.000 0.000 0.270 38 Q C 0.400 176.372 176.000 -0.048 0.000 1.032 38 Q CA -0.425 55.339 55.803 -0.064 0.000 0.784 38 Q CB 1.937 30.624 28.738 -0.085 0.000 1.264 38 Q HN 0.896 nan 8.270 nan 0.000 0.448 39 G N 3.827 112.609 108.800 -0.030 0.000 2.272 39 G HA2 -0.208 3.752 3.960 0.000 0.000 0.280 39 G HA3 -0.208 3.752 3.960 0.000 0.000 0.280 39 G C -0.575 174.315 174.900 -0.017 0.000 1.067 39 G CA 0.397 45.483 45.100 -0.023 0.000 0.902 39 G HN 0.496 nan 8.290 nan 0.000 0.500 40 L N -0.486 120.730 121.223 -0.012 0.000 2.504 40 L HA 0.278 4.618 4.340 0.000 0.000 0.265 40 L C 1.509 178.371 176.870 -0.014 0.000 0.975 40 L CA -1.252 53.584 54.840 -0.007 0.000 0.864 40 L CB 1.616 43.682 42.059 0.011 0.000 1.212 40 L HN -0.050 nan 8.230 nan 0.000 0.416 41 V N 1.521 121.429 119.914 -0.010 0.000 2.407 41 V HA -0.221 3.899 4.120 0.000 0.000 0.248 41 V C 2.451 178.539 176.094 -0.010 0.000 1.055 41 V CA 1.708 64.005 62.300 -0.006 0.000 1.049 41 V CB -0.630 31.193 31.823 -0.001 0.000 0.662 41 V HN 0.759 nan 8.190 nan 0.000 0.455 42 R N -0.045 120.443 120.500 -0.020 0.000 2.170 42 R HA -0.202 4.138 4.340 0.000 0.000 0.242 42 R C 2.422 178.695 176.300 -0.044 0.000 1.145 42 R CA 1.381 57.465 56.100 -0.027 0.000 0.984 42 R CB -0.567 29.714 30.300 -0.032 0.000 0.869 42 R HN 0.579 nan 8.270 nan 0.000 0.455 43 A N 0.940 123.709 122.820 -0.085 0.000 1.873 43 A HA -0.186 4.134 4.320 0.000 0.000 0.218 43 A C 2.236 179.869 177.584 0.080 0.000 1.193 43 A CA 2.095 54.052 52.037 -0.133 0.000 0.629 43 A CB -0.903 17.946 19.000 -0.251 0.000 0.826 43 A HN 0.278 nan 8.150 nan 0.000 0.447 44 V N -2.417 117.551 119.914 0.091 0.000 3.140 44 V HA -0.032 4.088 4.120 0.000 0.000 0.269 44 V C 2.268 178.420 176.094 0.097 0.000 1.149 44 V CA 1.663 64.050 62.300 0.145 0.000 1.162 44 V CB -1.799 30.082 31.823 0.096 0.000 0.756 44 V HN 0.576 nan 8.190 nan 0.000 0.523 45 A N 0.929 123.788 122.820 0.065 0.000 1.855 45 A HA 0.222 4.542 4.320 0.000 0.000 0.213 45 A C 2.571 180.183 177.584 0.047 0.000 1.195 45 A CA 1.874 53.943 52.037 0.053 0.000 0.610 45 A CB -1.199 17.823 19.000 0.037 0.000 0.837 45 A HN 0.911 nan 8.150 nan 0.000 0.444 46 A N -0.276 122.563 122.820 0.032 0.000 1.929 46 A HA -0.193 4.127 4.320 0.000 0.000 0.221 46 A C 1.592 179.139 177.584 -0.063 0.000 1.211 46 A CA 2.036 54.069 52.037 -0.006 0.000 0.657 46 A CB -0.774 18.217 19.000 -0.016 0.000 0.827 46 A HN 0.456 nan 8.150 nan 0.000 0.462 47 L N -0.060 121.106 121.223 -0.094 0.000 2.762 47 L HA 0.074 4.414 4.340 0.000 0.000 0.250 47 L C 1.733 178.530 176.870 -0.121 0.000 1.160 47 L CA 1.134 55.872 54.840 -0.171 0.000 0.951 47 L CB -0.936 40.980 42.059 -0.238 0.000 1.148 47 L HN 0.460 nan 8.230 nan 0.000 0.424 48 E N 0.608 120.763 120.200 -0.076 0.000 2.107 48 E HA -0.111 4.239 4.350 0.000 0.000 0.191 48 E C -0.527 175.951 176.600 -0.203 0.000 0.982 48 E CA 0.972 57.341 56.400 -0.052 0.000 0.809 48 E CB -0.667 29.096 29.700 0.106 0.000 0.756 48 E HN 0.253 nan 8.360 nan 0.000 0.459 49 P HA -0.146 nan 4.420 nan 0.000 0.218 49 P C 0.948 178.052 177.300 -0.327 0.000 1.148 49 P CA 1.192 63.979 63.100 -0.522 0.000 0.822 49 P CB -0.037 31.360 31.700 -0.505 0.000 0.784 50 L N -1.447 119.617 121.223 -0.266 0.000 2.217 50 L HA -0.040 4.300 4.340 0.000 0.000 0.211 50 L C 2.334 179.123 176.870 -0.134 0.000 1.107 50 L CA 1.196 55.898 54.840 -0.230 0.000 0.783 50 L CB -0.610 41.327 42.059 -0.205 0.000 0.919 50 L HN -0.079 nan 8.230 nan 0.000 0.442 51 R N 0.037 120.474 120.500 -0.105 0.000 2.240 51 R HA 0.089 4.429 4.340 0.000 0.000 0.203 51 R C 2.321 178.605 176.300 -0.026 0.000 1.011 51 R CA 0.747 56.820 56.100 -0.044 0.000 1.007 51 R CB -0.119 30.168 30.300 -0.021 0.000 0.911 51 R HN 0.274 nan 8.270 nan 0.000 0.468 52 A N 0.927 123.709 122.820 -0.063 0.000 1.970 52 A HA -0.055 4.265 4.320 0.000 0.000 0.216 52 A C 2.106 179.708 177.584 0.030 0.000 1.170 52 A CA 1.106 53.128 52.037 -0.025 0.000 0.645 52 A CB -0.147 18.797 19.000 -0.094 0.000 0.816 52 A HN 0.210 nan 8.150 nan 0.000 0.447 53 V N -3.650 116.273 119.914 0.016 0.000 3.541 53 V HA 0.122 4.242 4.120 0.000 0.000 0.267 53 V C -0.143 176.018 176.094 0.111 0.000 1.213 53 V CA 0.717 63.101 62.300 0.140 0.000 1.149 53 V CB -0.694 31.058 31.823 -0.118 0.000 0.822 53 V HN 0.494 nan 8.190 nan 0.000 0.462 54 D N 0.522 120.948 120.400 0.044 0.000 2.809 54 D HA -0.138 4.502 4.640 0.000 0.000 0.234 54 D C 0.340 176.673 176.300 0.055 0.000 1.111 54 D CA 1.156 55.185 54.000 0.049 0.000 0.726 54 D CB -1.625 39.217 40.800 0.070 0.000 1.089 54 D HN 1.029 nan 8.370 nan 0.000 0.436 55 A N 0.319 123.163 122.820 0.039 0.000 3.410 55 A HA 0.479 4.799 4.320 0.000 0.000 0.276 55 A C 1.002 178.641 177.584 0.091 0.000 0.995 55 A CA -0.492 51.609 52.037 0.107 0.000 0.934 55 A CB 0.278 19.432 19.000 0.256 0.000 1.191 55 A HN 0.213 nan 8.150 nan 0.000 0.511 56 L N 1.155 122.401 121.223 0.038 0.000 1.925 56 L HA 0.053 4.393 4.340 0.000 0.000 0.215 56 L C 1.840 178.727 176.870 0.028 0.000 1.082 56 L CA 1.951 56.800 54.840 0.015 0.000 0.764 56 L CB -0.095 41.969 42.059 0.008 0.000 0.887 56 L HN 0.553 nan 8.230 nan 0.000 0.432 57 G N -0.699 108.113 108.800 0.019 0.000 3.455 57 G HA2 0.083 4.043 3.960 0.000 0.000 0.250 57 G HA3 0.083 4.043 3.960 0.000 0.000 0.250 57 G C 0.812 175.699 174.900 -0.021 0.000 1.071 57 G CA -0.185 44.918 45.100 0.004 0.000 1.812 57 G HN 0.426 nan 8.290 nan 0.000 0.643 58 R N -0.302 120.189 120.500 -0.016 0.000 2.526 58 R HA 0.232 4.572 4.340 0.000 0.000 0.346 58 R C -0.953 175.087 176.300 -0.433 0.000 0.926 58 R CA -0.207 55.789 56.100 -0.173 0.000 1.147 58 R CB 0.603 30.816 30.300 -0.145 0.000 1.629 58 R HN 0.224 nan 8.270 nan 0.000 0.516 59 F N 1.423 121.304 119.950 -0.116 0.000 2.659 59 F HA 0.349 4.876 4.527 0.000 0.000 0.342 59 F C -0.173 175.567 175.800 -0.100 0.000 1.168 59 F CA -1.035 56.881 58.000 -0.140 0.000 1.003 59 F CB 1.376 40.246 39.000 -0.217 0.000 1.267 59 F HN -0.185 nan 8.300 nan 0.000 0.463 60 D N 2.081 122.506 120.400 0.043 0.000 2.369 60 D HA 0.572 5.212 4.640 0.000 0.000 0.241 60 D C -0.277 176.079 176.300 0.092 0.000 1.271 60 D CA 0.253 54.284 54.000 0.053 0.000 0.942 60 D CB 1.149 41.971 40.800 0.036 0.000 1.129 60 D HN 0.593 nan 8.370 nan 0.000 0.476 61 A N 0.480 123.363 122.820 0.106 0.000 2.530 61 A HA 0.326 4.646 4.320 0.000 0.000 0.297 61 A C -1.964 175.746 177.584 0.210 0.000 1.059 61 A CA -0.723 51.396 52.037 0.136 0.000 0.782 61 A CB 0.707 19.736 19.000 0.049 0.000 1.301 61 A HN 0.449 nan 8.150 nan 0.000 0.394 62 Y N 3.637 124.020 120.300 0.138 0.000 2.712 62 Y HA 0.682 5.232 4.550 0.000 0.000 0.328 62 Y C -1.232 174.806 175.900 0.230 0.000 0.995 62 Y CA -1.102 57.089 58.100 0.152 0.000 1.283 62 Y CB 0.346 38.876 38.460 0.116 0.000 1.092 62 Y HN 0.524 nan 8.280 nan 0.000 0.519 63 I N 4.079 124.553 120.570 -0.160 0.000 2.392 63 I HA 0.328 4.498 4.170 0.000 0.000 0.295 63 I C 0.059 175.995 176.117 -0.301 0.000 0.985 63 I CA -0.185 61.014 61.300 -0.169 0.000 1.221 63 I CB 2.068 40.039 38.000 -0.049 0.000 1.366 63 I HN 0.509 nan 8.210 nan 0.000 0.467 64 T N 5.769 120.197 114.554 -0.210 0.000 3.042 64 T HA 0.379 4.729 4.350 0.000 0.000 0.356 64 T C -0.472 174.192 174.700 -0.060 0.000 1.233 64 T CA -0.297 61.711 62.100 -0.153 0.000 1.038 64 T CB 0.555 69.384 68.868 -0.065 0.000 1.089 64 T HN 0.333 nan 8.240 nan 0.000 0.531 65 V N 3.948 123.827 119.914 -0.058 0.000 2.612 65 V HA 0.904 5.024 4.120 0.000 0.000 0.301 65 V C -0.486 175.600 176.094 -0.012 0.000 1.046 65 V CA -0.570 61.721 62.300 -0.014 0.000 0.946 65 V CB 1.795 33.633 31.823 0.025 0.000 1.003 65 V HN 0.757 nan 8.190 nan 0.000 0.459 66 R N 2.966 123.474 120.500 0.013 0.000 2.692 66 R HA 0.708 5.048 4.340 0.000 0.000 0.269 66 R C -0.240 176.080 176.300 0.033 0.000 1.030 66 R CA 0.560 56.671 56.100 0.019 0.000 0.882 66 R CB 1.672 31.982 30.300 0.017 0.000 1.250 66 R HN 1.785 nan 8.270 nan 0.000 0.465 67 G N 0.652 109.475 108.800 0.037 0.000 2.877 67 G HA2 0.309 4.269 3.960 0.000 0.000 0.279 67 G HA3 0.309 4.269 3.960 0.000 0.000 0.279 67 G C 0.346 175.276 174.900 0.050 0.000 1.431 67 G CA -0.082 45.042 45.100 0.039 0.000 0.883 67 G HN 1.715 nan 8.290 nan 0.000 0.547 68 G N -1.379 107.448 108.800 0.045 0.000 2.915 68 G HA2 0.441 4.401 3.960 0.000 0.000 0.337 68 G HA3 0.441 4.401 3.960 0.000 0.000 0.337 68 G C 1.286 176.223 174.900 0.063 0.000 1.477 68 G CA 0.715 45.844 45.100 0.049 0.000 0.916 68 G HN 2.538 nan 8.290 nan 0.000 0.550 69 G N -0.501 108.335 108.800 0.061 0.000 2.611 69 G HA2 0.498 4.458 3.960 0.000 0.000 0.273 69 G HA3 0.498 4.458 3.960 0.000 0.000 0.273 69 G C 1.135 176.097 174.900 0.102 0.000 1.305 69 G CA 0.840 45.981 45.100 0.068 0.000 1.010 69 G HN 1.181 nan 8.290 nan 0.000 0.509 70 K N -0.524 119.939 120.400 0.106 0.000 1.985 70 K HA -0.120 4.200 4.320 0.000 0.000 0.210 70 K C 2.676 179.388 176.600 0.185 0.000 1.047 70 K CA 2.333 58.717 56.287 0.163 0.000 0.932 70 K CB -0.846 31.716 32.500 0.104 0.000 0.716 70 K HN 0.362 nan 8.250 nan 0.000 0.439 71 S N -0.706 115.058 115.700 0.107 0.000 2.368 71 S HA -0.028 4.442 4.470 0.000 0.000 0.224 71 S C 2.063 176.698 174.600 0.058 0.000 1.029 71 S CA 1.326 59.566 58.200 0.068 0.000 0.988 71 S CB -0.999 62.222 63.200 0.035 0.000 0.838 71 S HN 0.570 nan 8.310 nan 0.000 0.462 72 G N 0.900 109.737 108.800 0.060 0.000 2.469 72 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 72 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 72 G C 1.410 176.346 174.900 0.060 0.000 1.136 72 G CA 1.029 46.159 45.100 0.049 0.000 0.759 72 G HN 0.629 nan 8.290 nan 0.000 0.562 73 Q N -0.042 119.818 119.800 0.100 0.000 2.062 73 Q HA -0.155 4.185 4.340 0.000 0.000 0.209 73 Q C 2.663 178.716 176.000 0.089 0.000 0.996 73 Q CA 1.692 57.570 55.803 0.125 0.000 0.859 73 Q CB -0.375 28.505 28.738 0.236 0.000 0.920 73 Q HN 0.616 nan 8.270 nan 0.000 0.415 74 I N 1.206 121.809 120.570 0.054 0.000 2.248 74 I HA -0.306 3.864 4.170 0.000 0.000 0.248 74 I C 1.728 177.834 176.117 -0.018 0.000 1.107 74 I CA 1.203 62.471 61.300 -0.054 0.000 1.373 74 I CB -0.636 37.267 38.000 -0.162 0.000 1.055 74 I HN 0.224 nan 8.210 nan 0.000 0.418 75 D N 1.517 121.919 120.400 0.003 0.000 2.097 75 D HA -0.147 4.493 4.640 0.000 0.000 0.197 75 D C 2.334 178.640 176.300 0.011 0.000 0.984 75 D CA 1.657 55.663 54.000 0.010 0.000 0.826 75 D CB -0.012 40.795 40.800 0.012 0.000 0.973 75 D HN 0.409 nan 8.370 nan 0.000 0.460 76 A N 1.413 124.241 122.820 0.013 0.000 1.940 76 A HA -0.163 4.157 4.320 0.000 0.000 0.219 76 A C 2.339 179.915 177.584 -0.014 0.000 1.176 76 A CA 0.919 52.957 52.037 0.002 0.000 0.631 76 A CB -0.761 18.244 19.000 0.009 0.000 0.814 76 A HN 0.171 nan 8.150 nan 0.000 0.446 77 I N -0.421 120.147 120.570 -0.004 0.000 2.226 77 I HA -0.294 3.876 4.170 0.000 0.000 0.245 77 I C 2.530 178.622 176.117 -0.042 0.000 1.100 77 I CA 1.888 63.176 61.300 -0.020 0.000 1.374 77 I CB -0.333 37.673 38.000 0.009 0.000 1.057 77 I HN 0.425 nan 8.210 nan 0.000 0.413 78 K N 1.119 121.509 120.400 -0.018 0.000 2.074 78 K HA -0.233 4.087 4.320 0.000 0.000 0.209 78 K C 2.213 178.810 176.600 -0.004 0.000 1.048 78 K CA 1.532 57.821 56.287 0.003 0.000 0.926 78 K CB -0.057 32.481 32.500 0.064 0.000 0.713 78 K HN 0.274 nan 8.250 nan 0.000 0.444 79 L N 0.410 121.631 121.223 -0.003 0.000 2.202 79 L HA 0.045 4.385 4.340 0.000 0.000 0.205 79 L C 2.197 179.022 176.870 -0.075 0.000 1.083 79 L CA 1.774 56.607 54.840 -0.011 0.000 0.790 79 L CB -1.255 40.806 42.059 0.004 0.000 0.942 79 L HN 0.399 nan 8.230 nan 0.000 0.452 80 G N 0.637 109.374 108.800 -0.105 0.000 2.450 80 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 80 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 80 G C 1.608 176.390 174.900 -0.195 0.000 1.130 80 G CA 1.053 46.045 45.100 -0.179 0.000 0.760 80 G HN 0.450 nan 8.290 nan 0.000 0.557 81 I N 0.918 121.390 120.570 -0.164 0.000 2.406 81 I HA -0.029 4.141 4.170 0.000 0.000 0.249 81 I C 3.218 179.217 176.117 -0.196 0.000 1.122 81 I CA 0.669 61.856 61.300 -0.188 0.000 1.431 81 I CB -0.168 37.711 38.000 -0.201 0.000 1.087 81 I HN 0.228 nan 8.210 nan 0.000 0.424 82 A N 1.203 123.918 122.820 -0.175 0.000 1.877 82 A HA -0.195 4.125 4.320 0.000 0.000 0.216 82 A C 2.410 179.934 177.584 -0.099 0.000 1.186 82 A CA 1.446 53.390 52.037 -0.154 0.000 0.620 82 A CB -0.544 18.399 19.000 -0.095 0.000 0.822 82 A HN 0.287 nan 8.150 nan 0.000 0.443 83 R N -0.618 119.823 120.500 -0.097 0.000 2.096 83 R HA -0.079 4.261 4.340 0.000 0.000 0.235 83 R C 2.487 178.742 176.300 -0.074 0.000 1.127 83 R CA 1.150 57.199 56.100 -0.085 0.000 0.968 83 R CB -0.449 29.776 30.300 -0.125 0.000 0.861 83 R HN 0.530 nan 8.270 nan 0.000 0.440 84 A N 1.632 124.384 122.820 -0.113 0.000 1.877 84 A HA -0.145 4.175 4.320 0.000 0.000 0.216 84 A C 2.044 179.680 177.584 0.086 0.000 1.186 84 A CA 1.455 53.471 52.037 -0.035 0.000 0.620 84 A CB -0.404 18.544 19.000 -0.087 0.000 0.822 84 A HN 0.326 nan 8.150 nan 0.000 0.443 85 L N -2.634 118.564 121.223 -0.042 0.000 2.591 85 L HA 0.327 4.667 4.340 0.000 0.000 0.228 85 L C 1.561 178.430 176.870 -0.001 0.000 1.133 85 L CA 0.803 55.600 54.840 -0.073 0.000 0.880 85 L CB -0.089 41.758 42.059 -0.355 0.000 1.033 85 L HN 0.027 nan 8.230 nan 0.000 0.450 86 V N -1.064 118.865 119.914 0.026 0.000 3.125 86 V HA -0.006 4.114 4.120 0.000 0.000 0.249 86 V C 2.375 178.509 176.094 0.067 0.000 1.113 86 V CA 1.083 63.415 62.300 0.053 0.000 1.106 86 V CB 0.589 32.428 31.823 0.027 0.000 0.768 86 V HN 0.666 nan 8.190 nan 0.000 0.468 87 Q N -0.560 119.284 119.800 0.074 0.000 1.967 87 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 87 Q C 1.744 177.758 176.000 0.023 0.000 0.985 87 Q CA 2.350 58.183 55.803 0.050 0.000 0.839 87 Q CB -0.259 28.530 28.738 0.085 0.000 0.906 87 Q HN 0.728 nan 8.270 nan 0.000 0.423 88 Y N 0.439 120.726 120.300 -0.021 0.000 2.553 88 Y HA 0.041 4.591 4.550 0.000 0.000 0.303 88 Y C -0.377 175.542 175.900 0.032 0.000 1.194 88 Y CA 0.208 58.243 58.100 -0.107 0.000 1.305 88 Y CB 0.458 38.582 38.460 -0.561 0.000 1.045 88 Y HN 0.065 nan 8.280 nan 0.000 0.514 89 N N -0.762 118.044 118.700 0.177 0.000 2.594 89 N HA 0.153 4.893 4.740 0.000 0.000 0.280 89 N C -2.419 173.193 175.510 0.170 0.000 1.156 89 N CA -1.206 51.958 53.050 0.191 0.000 0.831 89 N CB 1.829 40.409 38.487 0.155 0.000 1.379 89 N HN -0.092 nan 8.380 nan 0.000 0.536 90 P HA -0.008 nan 4.420 nan 0.000 0.215 90 P C 0.581 177.940 177.300 0.099 0.000 1.157 90 P CA 0.985 64.137 63.100 0.086 0.000 0.859 90 P CB 0.559 32.290 31.700 0.051 0.000 0.786 91 D N -2.050 118.422 120.400 0.119 0.000 2.371 91 D HA -0.085 4.555 4.640 0.000 0.000 0.221 91 D C 0.755 177.012 176.300 -0.072 0.000 0.986 91 D CA 0.832 54.845 54.000 0.020 0.000 0.899 91 D CB -0.350 40.438 40.800 -0.019 0.000 0.902 91 D HN 0.282 nan 8.370 nan 0.000 0.530 92 Y N -0.284 120.021 120.300 0.009 0.000 2.493 92 Y HA 0.185 4.735 4.550 0.000 0.000 0.275 92 Y C 2.132 178.025 175.900 -0.013 0.000 1.183 92 Y CA -0.054 58.041 58.100 -0.009 0.000 1.258 92 Y CB 0.329 38.774 38.460 -0.026 0.000 1.108 92 Y HN -0.170 nan 8.280 nan 0.000 0.521 93 R N -0.429 120.125 120.500 0.090 0.000 2.225 93 R HA 0.196 4.536 4.340 0.000 0.000 0.194 93 R C 2.050 178.369 176.300 0.033 0.000 0.957 93 R CA 0.778 56.915 56.100 0.060 0.000 1.042 93 R CB 0.070 30.402 30.300 0.052 0.000 1.004 93 R HN 0.174 nan 8.270 nan 0.000 0.509 94 A N 1.332 124.155 122.820 0.005 0.000 2.172 94 A HA -0.145 4.175 4.320 0.000 0.000 0.216 94 A C 1.487 179.066 177.584 -0.009 0.000 1.154 94 A CA 1.508 53.540 52.037 -0.008 0.000 0.701 94 A CB -0.057 18.926 19.000 -0.027 0.000 0.789 94 A HN 0.430 nan 8.150 nan 0.000 0.465 95 K N -2.672 117.725 120.400 -0.006 0.000 2.544 95 K HA 0.317 4.637 4.320 0.000 0.000 0.213 95 K C 1.035 177.672 176.600 0.062 0.000 1.392 95 K CA 0.247 56.538 56.287 0.007 0.000 0.980 95 K CB -0.473 32.007 32.500 -0.033 0.000 1.177 95 K HN 0.068 nan 8.250 nan 0.000 0.570 96 L N 1.095 122.365 121.223 0.079 0.000 2.313 96 L HA 0.255 4.595 4.340 0.000 0.000 0.214 96 L C 2.026 179.044 176.870 0.246 0.000 1.119 96 L CA 1.554 56.486 54.840 0.154 0.000 0.809 96 L CB -0.145 41.953 42.059 0.065 0.000 0.933 96 L HN 0.188 nan 8.230 nan 0.000 0.449 97 K N 0.223 120.705 120.400 0.136 0.000 2.021 97 K HA 0.029 4.349 4.320 0.000 0.000 0.205 97 K C -0.550 176.090 176.600 0.067 0.000 1.047 97 K CA 1.261 57.612 56.287 0.108 0.000 0.943 97 K CB -1.386 31.151 32.500 0.061 0.000 0.725 97 K HN 0.138 nan 8.250 nan 0.000 0.439 98 P HA -0.165 nan 4.420 nan 0.000 0.216 98 P C 1.155 178.453 177.300 -0.004 0.000 1.150 98 P CA 0.813 63.922 63.100 0.015 0.000 0.837 98 P CB 0.033 31.742 31.700 0.014 0.000 0.786 99 L N -1.378 119.863 121.223 0.030 0.000 2.353 99 L HA 0.054 4.394 4.340 0.000 0.000 0.220 99 L C 0.604 177.330 176.870 -0.240 0.000 1.133 99 L CA 1.642 56.466 54.840 -0.026 0.000 0.798 99 L CB -1.738 40.408 42.059 0.146 0.000 0.922 99 L HN 0.171 nan 8.230 nan 0.000 0.445 100 G N -0.740 107.963 108.800 -0.162 0.000 3.396 100 G HA2 -0.281 3.679 3.960 0.000 0.000 0.682 100 G HA3 -0.281 3.679 3.960 0.000 0.000 0.682 100 G C -0.323 174.222 174.900 -0.591 0.000 0.924 100 G CA -0.001 44.942 45.100 -0.261 0.000 0.770 100 G HN 0.288 nan 8.290 nan 0.000 0.484 101 F N 0.289 120.229 119.950 -0.017 0.000 2.720 101 F HA 0.219 4.746 4.527 0.000 0.000 0.405 101 F C 1.326 177.111 175.800 -0.025 0.000 0.853 101 F CA -0.296 57.690 58.000 -0.023 0.000 0.962 101 F CB 0.049 39.034 39.000 -0.026 0.000 1.135 101 F HN 0.405 nan 8.300 nan 0.000 0.587 102 L N 2.515 123.826 121.223 0.145 0.000 2.389 102 L HA 0.472 4.812 4.340 0.000 0.000 0.265 102 L C -0.754 176.136 176.870 0.033 0.000 1.167 102 L CA 0.384 55.269 54.840 0.074 0.000 1.045 102 L CB -0.281 41.815 42.059 0.061 0.000 1.351 102 L HN 0.033 nan 8.230 nan 0.000 0.419 103 T N 0.000 114.568 114.554 0.023 0.000 3.291 103 T HA 0.180 4.530 4.350 0.000 0.000 0.344 103 T C 0.725 175.428 174.700 0.004 0.000 1.293 103 T CA -0.781 61.322 62.100 0.006 0.000 1.108 103 T CB 2.412 71.275 68.868 -0.008 0.000 1.231 103 T HN 0.285 nan 8.240 nan 0.000 0.474 104 R N 1.472 121.973 120.500 0.002 0.000 2.139 104 R HA -0.097 4.243 4.340 0.000 0.000 0.243 104 R C 0.099 176.399 176.300 0.001 0.000 1.145 104 R CA 1.557 57.658 56.100 0.002 0.000 0.976 104 R CB -0.454 29.847 30.300 0.001 0.000 0.866 104 R HN 0.953 nan 8.270 nan 0.000 0.449 105 D N -2.443 117.955 120.400 -0.003 0.000 3.639 105 D HA -0.140 4.500 4.640 0.000 0.000 0.253 105 D C 0.356 176.654 176.300 -0.002 0.000 1.049 105 D CA 0.754 54.751 54.000 -0.005 0.000 1.059 105 D CB -0.951 39.846 40.800 -0.004 0.000 0.953 105 D HN 0.230 nan 8.370 nan 0.000 0.420 106 A N 3.502 126.321 122.820 -0.003 0.000 2.234 106 A HA -0.135 4.185 4.320 0.000 0.000 0.216 106 A C 1.554 179.138 177.584 0.001 0.000 1.167 106 A CA 1.063 53.100 52.037 -0.001 0.000 0.698 106 A CB -0.166 18.833 19.000 -0.001 0.000 0.779 106 A HN 0.519 nan 8.150 nan 0.000 0.475 107 R N 0.637 121.137 120.500 -0.000 0.000 4.045 107 R HA 0.173 4.513 4.340 0.000 0.000 0.174 107 R C -0.030 176.273 176.300 0.005 0.000 1.805 107 R CA 0.081 56.182 56.100 0.001 0.000 1.368 107 R CB -0.714 29.586 30.300 -0.001 0.000 1.362 107 R HN 0.432 nan 8.270 nan 0.000 0.777 108 V N -1.387 118.530 119.914 0.006 0.000 2.785 108 V HA 0.321 4.441 4.120 0.000 0.000 0.300 108 V C 0.925 177.025 176.094 0.010 0.000 1.062 108 V CA -1.222 61.083 62.300 0.008 0.000 1.029 108 V CB 1.307 33.135 31.823 0.008 0.000 1.024 108 V HN 0.139 nan 8.190 nan 0.000 0.477 109 V N 1.101 121.022 119.914 0.012 0.000 2.928 109 V HA 0.171 4.291 4.120 0.000 0.000 0.307 109 V C 0.386 176.487 176.094 0.012 0.000 1.105 109 V CA -0.019 62.289 62.300 0.013 0.000 1.223 109 V CB -0.366 31.466 31.823 0.015 0.000 0.930 109 V HN 1.121 nan 8.190 nan 0.000 0.499 110 E N 2.744 122.953 120.200 0.014 0.000 2.204 110 E HA 0.336 4.686 4.350 0.000 0.000 0.276 110 E C 0.154 176.763 176.600 0.015 0.000 0.974 110 E CA -0.988 55.421 56.400 0.014 0.000 0.815 110 E CB 1.119 30.828 29.700 0.016 0.000 1.119 110 E HN 0.729 nan 8.360 nan 0.000 0.393 111 R N 3.772 124.280 120.500 0.012 0.000 2.585 111 R HA -0.025 4.315 4.340 0.000 0.000 0.275 111 R C -0.140 176.170 176.300 0.018 0.000 1.018 111 R CA 0.028 56.134 56.100 0.010 0.000 1.072 111 R CB 0.624 30.924 30.300 0.000 0.000 0.953 111 R HN 0.391 nan 8.270 nan 0.000 0.419 112 K N 4.556 124.967 120.400 0.019 0.000 2.322 112 K HA 0.060 4.380 4.320 0.000 0.000 0.283 112 K C -0.696 175.925 176.600 0.034 0.000 1.042 112 K CA -0.059 56.246 56.287 0.029 0.000 0.958 112 K CB 0.650 33.166 32.500 0.028 0.000 0.984 112 K HN 0.494 nan 8.250 nan 0.000 0.473 113 K N 4.425 124.865 120.400 0.067 0.000 2.095 113 K HA 0.157 4.477 4.320 0.000 0.000 0.252 113 K C 0.392 177.121 176.600 0.215 0.000 0.977 113 K CA -0.631 55.736 56.287 0.134 0.000 0.900 113 K CB 0.447 33.052 32.500 0.176 0.000 1.060 113 K HN 0.583 nan 8.250 nan 0.000 0.449 114 Y N -2.295 117.987 120.300 -0.030 0.000 2.330 114 Y HA 0.304 4.854 4.550 0.000 0.000 0.341 114 Y C 1.218 177.091 175.900 -0.044 0.000 1.278 114 Y CA -0.477 57.597 58.100 -0.045 0.000 1.453 114 Y CB 0.172 38.611 38.460 -0.035 0.000 1.342 114 Y HN 0.829 nan 8.280 nan 0.000 0.590 115 G N 0.952 109.697 108.800 -0.093 0.000 2.175 115 G HA2 -0.250 3.710 3.960 0.000 0.000 0.265 115 G HA3 -0.250 3.710 3.960 0.000 0.000 0.265 115 G C -0.199 174.645 174.900 -0.093 0.000 0.979 115 G CA 0.493 45.483 45.100 -0.183 0.000 0.663 115 G HN 0.549 nan 8.290 nan 0.000 0.533 116 K N -1.657 118.708 120.400 -0.058 0.000 2.495 116 K HA 0.546 4.866 4.320 0.000 0.000 0.268 116 K C 0.237 176.786 176.600 -0.085 0.000 1.008 116 K CA -0.907 55.374 56.287 -0.011 0.000 0.882 116 K CB 0.855 33.380 32.500 0.041 0.000 1.443 116 K HN 0.113 nan 8.250 nan 0.000 0.447 117 H N 0.483 119.571 119.070 0.030 0.000 2.648 117 H HA 0.247 4.803 4.556 0.000 0.000 0.265 117 H C -0.278 175.067 175.328 0.029 0.000 0.961 117 H CA 0.564 56.629 56.048 0.028 0.000 1.185 117 H CB 0.956 30.730 29.762 0.021 0.000 1.449 117 H HN 0.297 nan 8.280 nan 0.000 0.523 118 K N -0.366 120.106 120.400 0.121 0.000 3.360 118 K HA 0.295 4.615 4.320 0.000 0.000 0.179 118 K C 0.294 176.931 176.600 0.062 0.000 1.034 118 K CA 0.481 56.818 56.287 0.084 0.000 0.938 118 K CB 1.480 34.029 32.500 0.082 0.000 0.696 118 K HN 0.103 nan 8.250 nan 0.000 0.437 119 A N 0.767 123.622 122.820 0.059 0.000 4.029 119 A HA -0.345 3.975 4.320 0.000 0.000 0.268 119 A C 1.348 178.966 177.584 0.057 0.000 0.943 119 A CA 2.358 54.428 52.037 0.056 0.000 1.137 119 A CB -0.996 18.030 19.000 0.044 0.000 1.074 119 A HN 0.557 nan 8.150 nan 0.000 0.854 120 R N -2.897 117.639 120.500 0.059 0.000 3.709 120 R HA 0.162 4.502 4.340 0.000 0.000 0.111 120 R C 0.838 177.176 176.300 0.063 0.000 0.726 120 R CA -0.099 56.033 56.100 0.054 0.000 1.576 120 R CB 0.051 30.376 30.300 0.042 0.000 1.644 120 R HN 0.328 nan 8.270 nan 0.000 0.456 121 R N 3.195 123.739 120.500 0.073 0.000 2.498 121 R HA 0.203 4.543 4.340 0.000 0.000 0.334 121 R C -0.671 175.697 176.300 0.113 0.000 1.106 121 R CA 0.288 56.434 56.100 0.077 0.000 0.995 121 R CB 0.056 30.395 30.300 0.066 0.000 0.989 121 R HN 0.190 nan 8.270 nan 0.000 0.455 122 A N 6.910 129.788 122.820 0.098 0.000 2.425 122 A HA 0.306 4.626 4.320 0.000 0.000 0.242 122 A C -1.858 175.803 177.584 0.129 0.000 1.077 122 A CA -1.069 51.039 52.037 0.118 0.000 0.781 122 A CB -0.100 18.966 19.000 0.110 0.000 1.020 122 A HN 0.655 nan 8.150 nan 0.000 0.494 123 P HA 0.049 nan 4.420 nan 0.000 0.271 123 P C -0.644 176.694 177.300 0.063 0.000 1.216 123 P CA -0.216 62.947 63.100 0.106 0.000 0.776 123 P CB 0.380 32.160 31.700 0.133 0.000 0.881 124 Q N 1.688 121.508 119.800 0.032 0.000 2.317 124 Q HA -0.084 4.256 4.340 0.000 0.000 0.286 124 Q C -0.165 175.887 176.000 0.086 0.000 1.198 124 Q CA 0.383 56.219 55.803 0.055 0.000 0.973 124 Q CB -0.430 28.324 28.738 0.026 0.000 1.207 124 Q HN 0.398 nan 8.270 nan 0.000 0.416 125 Y N 2.522 122.823 120.300 0.001 0.000 2.757 125 Y HA -0.127 4.423 4.550 0.000 0.000 0.344 125 Y C 0.533 176.432 175.900 -0.001 0.000 1.263 125 Y CA 1.343 59.443 58.100 0.001 0.000 1.493 125 Y CB 0.498 38.958 38.460 -0.000 0.000 1.342 125 Y HN 0.714 nan 8.280 nan 0.000 0.627 126 S N 2.628 118.352 115.700 0.040 0.000 2.815 126 S HA 0.469 4.939 4.470 0.000 0.000 0.296 126 S C -0.360 174.275 174.600 0.058 0.000 1.224 126 S CA -0.340 57.924 58.200 0.108 0.000 0.938 126 S CB 2.250 65.460 63.200 0.017 0.000 1.285 126 S HN 0.665 nan 8.310 nan 0.000 0.549 127 K N -0.545 119.883 120.400 0.046 0.000 2.633 127 K HA 0.182 4.502 4.320 0.000 0.000 0.166 127 K C 0.096 176.707 176.600 0.018 0.000 1.858 127 K CA -0.228 56.086 56.287 0.044 0.000 1.287 127 K CB 0.022 32.582 32.500 0.101 0.000 1.944 127 K HN 0.517 nan 8.250 nan 0.000 0.583 128 R N 0.000 120.512 120.500 0.020 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.106 56.100 0.010 0.000 0.921 128 R CB 0.000 30.307 30.300 0.011 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535