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 3cxh_1_U DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGAG LVQPSQSLSL TcSVTGYSIT SGYYWNWIRL FPGNKLEWVG DATA SEQUENCE YISNVGDNNY NPSLKDRLSI TRDTSKNQFF LKLNSVTTED TATYYcARSE DATA SEQUENCE YYSVTGYAMD YWGQGTTVTV SSAWRHP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.577 176.600 -0.038 0.000 1.382 1 E CA 0.000 56.415 56.400 0.025 0.000 0.976 1 E CB 0.000 29.727 29.700 0.045 0.000 0.812 2 V N 2.316 122.119 119.914 -0.184 0.000 2.649 2 V HA 0.477 4.597 4.120 0.000 0.000 0.292 2 V C 0.071 175.997 176.094 -0.280 0.000 1.055 2 V CA -0.151 61.939 62.300 -0.350 0.000 1.023 2 V CB 1.141 32.424 31.823 -0.901 0.000 0.992 2 V HN 0.552 nan 8.190 nan 0.000 0.480 3 K N 3.454 123.780 120.400 -0.123 0.000 2.525 3 K HA 0.583 4.903 4.320 0.000 0.000 0.254 3 K C -1.849 174.766 176.600 0.024 0.000 0.934 3 K CA -0.712 55.565 56.287 -0.017 0.000 0.802 3 K CB 2.198 34.706 32.500 0.014 0.000 1.295 3 K HN 0.391 nan 8.250 nan 0.000 0.433 4 L N 2.647 123.913 121.223 0.071 0.000 2.298 4 L HA 0.386 4.726 4.340 0.000 0.000 0.284 4 L C -0.377 176.521 176.870 0.046 0.000 1.013 4 L CA -0.465 54.414 54.840 0.065 0.000 0.824 4 L CB 1.581 43.707 42.059 0.111 0.000 1.221 4 L HN 0.421 nan 8.230 nan 0.000 0.418 5 Q N 2.974 122.774 119.800 0.001 0.000 2.368 5 Q HA 0.413 4.753 4.340 0.000 0.000 0.263 5 Q C -1.000 174.992 176.000 -0.013 0.000 1.009 5 Q CA -0.236 55.573 55.803 0.009 0.000 0.818 5 Q CB 1.161 29.902 28.738 0.005 0.000 1.239 5 Q HN 0.545 nan 8.270 nan 0.000 0.464 6 E N 1.590 121.804 120.200 0.024 0.000 2.283 6 E HA 0.662 5.012 4.350 0.000 0.000 0.271 6 E C -0.740 175.887 176.600 0.046 0.000 1.031 6 E CA -0.478 55.951 56.400 0.048 0.000 0.868 6 E CB 1.378 31.143 29.700 0.107 0.000 1.094 6 E HN 0.736 nan 8.360 nan 0.000 0.401 7 S N 0.100 115.833 115.700 0.056 0.000 2.588 7 S HA 0.849 5.319 4.470 0.000 0.000 0.269 7 S C -0.314 174.304 174.600 0.030 0.000 1.157 7 S CA -0.341 57.879 58.200 0.034 0.000 0.824 7 S CB 2.015 65.232 63.200 0.027 0.000 1.126 7 S HN 0.940 nan 8.310 nan 0.000 0.464 8 G N -0.234 108.565 108.800 -0.002 0.000 2.334 8 G HA2 0.529 4.489 3.960 0.000 0.000 0.566 8 G HA3 0.529 4.489 3.960 0.000 0.000 0.566 8 G C -0.248 174.613 174.900 -0.064 0.000 1.413 8 G CA -0.288 44.794 45.100 -0.030 0.000 0.993 8 G HN 1.918 nan 8.290 nan 0.000 0.642 9 A N -0.115 122.653 122.820 -0.086 0.000 2.540 9 A HA 0.520 4.840 4.320 0.000 0.000 0.264 9 A C 1.542 179.053 177.584 -0.122 0.000 1.080 9 A CA 1.469 53.445 52.037 -0.102 0.000 0.776 9 A CB -0.035 18.897 19.000 -0.112 0.000 1.011 9 A HN 2.340 nan 8.150 nan 0.000 0.514 10 G N 1.686 110.425 108.800 -0.101 0.000 3.440 10 G HA2 0.441 4.401 3.960 0.000 0.000 0.263 10 G HA3 0.441 4.401 3.960 0.000 0.000 0.263 10 G C -0.161 174.682 174.900 -0.095 0.000 1.236 10 G CA 0.075 45.114 45.100 -0.102 0.000 0.927 10 G HN 0.878 nan 8.290 nan 0.000 0.530 11 L N 0.467 121.626 121.223 -0.106 0.000 2.795 11 L HA 0.459 4.799 4.340 0.000 0.000 0.260 11 L C -1.302 175.507 176.870 -0.101 0.000 0.935 11 L CA -0.897 53.889 54.840 -0.090 0.000 0.985 11 L CB 1.932 43.946 42.059 -0.075 0.000 1.433 11 L HN -0.017 nan 8.230 nan 0.000 0.447 12 V N 1.026 120.884 119.914 -0.094 0.000 2.656 12 V HA 0.570 4.690 4.120 0.000 0.000 0.307 12 V C -0.405 175.652 176.094 -0.061 0.000 1.051 12 V CA -0.730 61.515 62.300 -0.091 0.000 0.893 12 V CB 1.687 33.442 31.823 -0.112 0.000 0.999 12 V HN 0.820 nan 8.190 nan 0.000 0.426 13 Q N 4.766 124.535 119.800 -0.051 0.000 2.352 13 Q HA 0.317 4.657 4.340 0.000 0.000 0.260 13 Q C -2.323 173.662 176.000 -0.025 0.000 0.976 13 Q CA -1.574 54.212 55.803 -0.027 0.000 0.881 13 Q CB 0.874 29.603 28.738 -0.016 0.000 1.235 13 Q HN 0.606 nan 8.270 nan 0.000 0.419 14 P HA -0.174 nan 4.420 nan 0.000 0.262 14 P C 0.186 177.478 177.300 -0.014 0.000 1.182 14 P CA 0.819 63.912 63.100 -0.011 0.000 0.761 14 P CB 1.351 33.050 31.700 -0.002 0.000 0.795 15 S N 0.451 116.140 115.700 -0.018 0.000 1.794 15 S HA -0.117 4.353 4.470 0.000 0.000 0.246 15 S C 0.594 175.176 174.600 -0.029 0.000 1.023 15 S CA 0.578 58.766 58.200 -0.020 0.000 1.311 15 S CB -1.245 61.947 63.200 -0.014 0.000 1.603 15 S HN 0.590 nan 8.310 nan 0.000 0.545 16 Q N 1.375 121.154 119.800 -0.036 0.000 2.308 16 Q HA 0.584 4.924 4.340 0.000 0.000 0.207 16 Q C 0.081 176.043 176.000 -0.063 0.000 1.035 16 Q CA 0.113 55.888 55.803 -0.048 0.000 1.008 16 Q CB 0.811 29.518 28.738 -0.052 0.000 1.168 16 Q HN 0.467 nan 8.270 nan 0.000 0.565 17 S N 0.581 116.237 115.700 -0.075 0.000 2.541 17 S HA 0.407 4.877 4.470 0.000 0.000 0.283 17 S C -0.488 174.040 174.600 -0.121 0.000 1.196 17 S CA -0.659 57.484 58.200 -0.093 0.000 1.062 17 S CB 0.731 63.877 63.200 -0.090 0.000 1.009 17 S HN 0.358 nan 8.310 nan 0.000 0.502 18 L N 3.071 124.203 121.223 -0.151 0.000 2.275 18 L HA 0.573 4.913 4.340 0.000 0.000 0.288 18 L C -0.504 176.237 176.870 -0.215 0.000 1.046 18 L CA 0.381 55.097 54.840 -0.208 0.000 0.805 18 L CB 1.142 43.033 42.059 -0.280 0.000 1.193 18 L HN 0.530 nan 8.230 nan 0.000 0.426 19 S N 6.310 121.890 115.700 -0.200 0.000 2.733 19 S HA 0.647 5.117 4.470 0.000 0.000 0.307 19 S C -0.690 173.818 174.600 -0.153 0.000 1.127 19 S CA -0.489 57.610 58.200 -0.167 0.000 1.097 19 S CB 0.555 63.680 63.200 -0.125 0.000 1.003 19 S HN 0.535 nan 8.310 nan 0.000 0.477 20 L N 2.309 123.413 121.223 -0.198 0.000 2.342 20 L HA 0.723 5.063 4.340 0.000 0.000 0.271 20 L C 0.216 177.144 176.870 0.095 0.000 1.008 20 L CA -0.608 54.147 54.840 -0.141 0.000 0.818 20 L CB 2.147 43.977 42.059 -0.381 0.000 1.296 20 L HN 0.488 nan 8.230 nan 0.000 0.427 21 T N 0.919 115.595 114.554 0.204 0.000 2.848 21 T HA 0.346 4.697 4.350 0.000 0.000 0.285 21 T C -1.173 173.548 174.700 0.036 0.000 0.995 21 T CA -0.407 61.818 62.100 0.210 0.000 0.970 21 T CB 1.200 70.263 68.868 0.324 0.000 0.976 21 T HN 0.674 nan 8.240 nan 0.000 0.441 22 c N 4.856 123.293 118.600 -0.272 0.000 2.281 22 c HA 0.741 5.311 4.570 0.000 0.000 0.323 22 c C 0.230 174.027 174.090 -0.489 0.000 1.270 22 c CA -0.384 55.639 56.329 -0.510 0.000 1.559 22 c CB -0.557 41.209 42.510 -1.240 0.000 2.239 22 c HN 0.934 nan 8.230 nan 0.000 0.488 23 S N 4.601 120.155 115.700 -0.245 0.000 2.410 23 S HA 0.431 4.901 4.470 0.000 0.000 0.304 23 S C -0.220 174.318 174.600 -0.103 0.000 1.095 23 S CA -0.408 57.693 58.200 -0.164 0.000 1.089 23 S CB 0.899 64.046 63.200 -0.088 0.000 0.968 23 S HN 0.667 nan 8.310 nan 0.000 0.480 24 V N 4.330 124.185 119.914 -0.098 0.000 2.439 24 V HA 0.649 4.769 4.120 0.000 0.000 0.282 24 V C 0.512 176.576 176.094 -0.049 0.000 1.039 24 V CA -0.585 61.686 62.300 -0.049 0.000 0.913 24 V CB 1.382 33.151 31.823 -0.090 0.000 0.983 24 V HN 0.953 nan 8.190 nan 0.000 0.460 25 T N 0.412 114.956 114.554 -0.017 0.000 2.900 25 T HA 0.708 5.058 4.350 0.000 0.000 0.295 25 T C 0.665 175.370 174.700 0.008 0.000 1.044 25 T CA 0.128 62.220 62.100 -0.012 0.000 0.995 25 T CB 1.848 70.709 68.868 -0.012 0.000 1.072 25 T HN 1.625 nan 8.240 nan 0.000 0.473 26 G N 0.276 109.086 108.800 0.016 0.000 2.241 26 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 26 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 26 G C -0.307 174.665 174.900 0.119 0.000 0.998 26 G CA 0.393 45.517 45.100 0.040 0.000 0.621 26 G HN 1.150 nan 8.290 nan 0.000 0.519 27 Y N 0.322 120.603 120.300 -0.032 0.000 2.625 27 Y HA 0.670 5.220 4.550 0.000 0.000 0.338 27 Y C -0.359 175.518 175.900 -0.038 0.000 1.123 27 Y CA -0.299 57.810 58.100 0.016 0.000 1.046 27 Y CB 1.945 40.471 38.460 0.111 0.000 1.299 27 Y HN 0.397 nan 8.280 nan 0.000 0.464 28 S N 3.218 118.717 115.700 -0.335 0.000 2.454 28 S HA 0.393 4.863 4.470 0.000 0.000 0.306 28 S C 0.726 175.230 174.600 -0.159 0.000 1.100 28 S CA -0.736 57.318 58.200 -0.244 0.000 1.087 28 S CB 0.437 63.466 63.200 -0.285 0.000 1.019 28 S HN 0.607 nan 8.310 nan 0.000 0.480 29 I N 4.344 124.674 120.570 -0.401 0.000 2.264 29 I HA -0.100 4.070 4.170 0.000 0.000 0.248 29 I C 2.606 178.594 176.117 -0.215 0.000 1.111 29 I CA 1.591 62.449 61.300 -0.737 0.000 1.382 29 I CB -1.718 35.855 38.000 -0.711 0.000 1.060 29 I HN 0.744 nan 8.210 nan 0.000 0.418 30 T N -0.418 114.049 114.554 -0.144 0.000 3.055 30 T HA -0.035 4.315 4.350 0.000 0.000 0.265 30 T C 2.087 176.755 174.700 -0.053 0.000 1.111 30 T CA 1.166 63.223 62.100 -0.072 0.000 1.118 30 T CB 0.001 68.819 68.868 -0.083 0.000 0.909 30 T HN 0.247 nan 8.240 nan 0.000 0.501 31 S N 0.182 115.838 115.700 -0.073 0.000 2.369 31 S HA -0.021 4.449 4.470 0.000 0.000 0.225 31 S C 1.797 176.339 174.600 -0.097 0.000 1.043 31 S CA 1.755 59.879 58.200 -0.126 0.000 1.074 31 S CB -0.443 62.551 63.200 -0.343 0.000 0.962 31 S HN 0.790 nan 8.310 nan 0.000 0.433 32 G N -2.219 106.565 108.800 -0.027 0.000 4.378 32 G HA2 0.178 4.138 3.960 0.000 0.000 0.191 32 G HA3 0.178 4.138 3.960 0.000 0.000 0.191 32 G C 0.029 174.632 174.900 -0.495 0.000 0.748 32 G CA -0.411 44.512 45.100 -0.296 0.000 0.826 32 G HN 0.353 nan 8.290 nan 0.000 0.464 33 Y N 0.140 120.398 120.300 -0.071 0.000 2.684 33 Y HA 0.735 5.285 4.550 0.000 0.000 0.373 33 Y C 0.031 175.412 175.900 -0.865 0.000 1.291 33 Y CA -1.054 56.769 58.100 -0.462 0.000 1.472 33 Y CB 0.238 38.399 38.460 -0.499 0.000 1.618 33 Y HN 0.024 nan 8.280 nan 0.000 0.674 34 Y N -1.359 118.564 120.300 -0.628 0.000 2.352 34 Y HA 0.295 4.846 4.550 0.000 0.000 0.339 34 Y C -1.445 173.775 175.900 -1.134 0.000 0.992 34 Y CA -1.157 56.459 58.100 -0.806 0.000 1.100 34 Y CB 0.856 38.855 38.460 -0.767 0.000 1.192 34 Y HN 0.350 nan 8.280 nan 0.000 0.458 35 W N 4.336 125.465 121.300 -0.285 0.000 2.282 35 W HA 0.445 5.105 4.660 -0.000 0.000 0.322 35 W C -0.403 175.877 176.519 -0.399 0.000 1.011 35 W CA -0.621 56.328 57.345 -0.659 0.000 1.392 35 W CB 0.337 28.916 29.460 -1.468 0.000 1.215 35 W HN 0.432 nan 8.180 nan 0.000 0.394 36 N N 1.174 119.838 118.700 -0.060 0.000 2.447 36 N HA 0.433 5.173 4.740 0.000 0.000 0.271 36 N C -1.197 174.316 175.510 0.006 0.000 1.226 36 N CA -0.421 52.712 53.050 0.138 0.000 0.980 36 N CB 1.246 39.870 38.487 0.229 0.000 1.206 36 N HN 0.363 nan 8.380 nan 0.000 0.558 37 W N 0.578 121.973 121.300 0.158 0.000 2.957 37 W HA 0.603 5.263 4.660 0.000 0.000 0.336 37 W C -0.441 176.050 176.519 -0.046 0.000 1.087 37 W CA -0.603 56.803 57.345 0.103 0.000 1.235 37 W CB 1.434 30.956 29.460 0.103 0.000 1.399 37 W HN 0.264 nan 8.180 nan 0.000 0.480 38 I N 3.886 124.642 120.570 0.310 0.000 2.994 38 I HA 0.645 4.815 4.170 0.000 0.000 0.306 38 I C -1.179 174.978 176.117 0.067 0.000 1.195 38 I CA -1.192 60.211 61.300 0.171 0.000 1.001 38 I CB 1.833 40.017 38.000 0.306 0.000 1.244 38 I HN 0.528 nan 8.210 nan 0.000 0.437 39 R N 5.662 126.047 120.500 -0.193 0.000 2.686 39 R HA 0.560 4.900 4.340 0.000 0.000 0.283 39 R C -2.273 173.818 176.300 -0.349 0.000 0.978 39 R CA -0.886 54.915 56.100 -0.498 0.000 0.897 39 R CB 2.041 31.584 30.300 -1.262 0.000 1.192 39 R HN 0.596 nan 8.270 nan 0.000 0.457 40 L N 3.793 124.924 121.223 -0.154 0.000 2.277 40 L HA 0.431 4.771 4.340 0.000 0.000 0.284 40 L C -1.162 175.668 176.870 -0.066 0.000 1.028 40 L CA -0.510 54.312 54.840 -0.030 0.000 0.835 40 L CB 0.398 42.583 42.059 0.210 0.000 1.215 40 L HN 0.614 nan 8.230 nan 0.000 0.425 41 F N 5.915 125.906 119.950 0.068 0.000 2.496 41 F HA 0.280 4.807 4.527 0.000 0.000 0.344 41 F C -1.292 174.546 175.800 0.064 0.000 1.155 41 F CA -1.366 56.671 58.000 0.062 0.000 1.302 41 F CB 0.197 39.225 39.000 0.046 0.000 1.159 41 F HN 0.474 nan 8.300 nan 0.000 0.595 42 P HA 0.108 nan 4.420 nan 0.000 0.263 42 P C 0.277 177.657 177.300 0.133 0.000 1.276 42 P CA 0.547 63.747 63.100 0.166 0.000 0.986 42 P CB 0.228 32.011 31.700 0.137 0.000 1.105 43 G N 2.954 111.823 108.800 0.116 0.000 2.161 43 G HA2 -0.160 3.800 3.960 0.000 0.000 0.140 43 G HA3 -0.160 3.800 3.960 0.000 0.000 0.140 43 G C -0.193 174.762 174.900 0.091 0.000 1.040 43 G CA -0.814 44.338 45.100 0.087 0.000 0.735 43 G HN 0.474 nan 8.290 nan 0.000 0.496 44 N N 0.373 119.135 118.700 0.104 0.000 2.467 44 N HA -0.133 4.607 4.740 0.000 0.000 0.294 44 N C -0.146 175.428 175.510 0.106 0.000 1.361 44 N CA 2.019 55.123 53.050 0.091 0.000 0.665 44 N CB -0.696 37.823 38.487 0.054 0.000 0.939 44 N HN 1.181 nan 8.380 nan 0.000 0.520 45 K N 0.155 120.645 120.400 0.150 0.000 2.670 45 K HA 0.322 4.642 4.320 0.000 0.000 0.274 45 K C -0.947 175.774 176.600 0.203 0.000 1.068 45 K CA -0.738 55.657 56.287 0.180 0.000 0.967 45 K CB 0.793 33.425 32.500 0.219 0.000 1.297 45 K HN 0.120 nan 8.250 nan 0.000 0.477 46 L N 2.213 123.515 121.223 0.131 0.000 2.350 46 L HA 0.393 4.733 4.340 0.000 0.000 0.275 46 L C -0.031 176.925 176.870 0.143 0.000 1.099 46 L CA -0.172 54.731 54.840 0.105 0.000 0.808 46 L CB 1.219 43.335 42.059 0.095 0.000 1.149 46 L HN 0.761 nan 8.230 nan 0.000 0.442 47 E N 2.423 122.680 120.200 0.095 0.000 2.263 47 E HA 0.127 4.477 4.350 0.000 0.000 0.268 47 E C -1.766 174.928 176.600 0.156 0.000 0.884 47 E CA -0.787 55.703 56.400 0.150 0.000 0.766 47 E CB 1.509 31.312 29.700 0.171 0.000 1.196 47 E HN 0.491 nan 8.360 nan 0.000 0.416 48 W N 6.058 127.393 121.300 0.059 0.000 2.304 48 W HA 0.235 4.895 4.660 0.000 0.000 0.313 48 W C -0.156 176.404 176.519 0.069 0.000 1.323 48 W CA -0.191 57.194 57.345 0.066 0.000 1.223 48 W CB 1.005 30.494 29.460 0.050 0.000 1.237 48 W HN 0.394 nan 8.180 nan 0.000 0.535 49 V N 5.876 125.440 119.914 -0.583 0.000 2.426 49 V HA 0.415 4.535 4.120 0.000 0.000 0.242 49 V C 1.236 176.785 176.094 -0.908 0.000 1.036 49 V CA 1.459 63.439 62.300 -0.533 0.000 1.044 49 V CB -0.868 30.817 31.823 -0.230 0.000 0.688 49 V HN 0.884 nan 8.190 nan 0.000 0.462 50 G N -1.353 106.703 108.800 -1.240 0.000 2.327 50 G HA2 0.399 4.359 3.960 0.000 0.000 0.291 50 G HA3 0.399 4.359 3.960 0.000 0.000 0.291 50 G C -1.605 173.232 174.900 -0.105 0.000 1.290 50 G CA -0.137 44.411 45.100 -0.921 0.000 0.857 50 G HN 0.472 nan 8.290 nan 0.000 0.520 51 Y N -2.129 118.297 120.300 0.209 0.000 2.900 51 Y HA 0.860 5.410 4.550 0.000 0.000 0.318 51 Y C -1.352 174.704 175.900 0.261 0.000 1.457 51 Y CA -1.557 56.711 58.100 0.279 0.000 1.082 51 Y CB 1.888 40.530 38.460 0.304 0.000 1.419 51 Y HN 0.879 nan 8.280 nan 0.000 0.459 52 I N 2.824 123.821 120.570 0.711 0.000 2.571 52 I HA 0.352 4.522 4.170 0.000 0.000 0.286 52 I C -0.584 175.755 176.117 0.370 0.000 1.134 52 I CA -0.500 61.102 61.300 0.502 0.000 1.052 52 I CB 1.848 40.054 38.000 0.343 0.000 1.237 52 I HN 0.945 nan 8.210 nan 0.000 0.435 53 S N 3.701 119.579 115.700 0.296 0.000 2.617 53 S HA 0.118 4.588 4.470 0.000 0.000 0.259 53 S C 1.061 175.684 174.600 0.038 0.000 1.301 53 S CA 0.331 58.503 58.200 -0.046 0.000 0.984 53 S CB 0.684 63.807 63.200 -0.129 0.000 0.954 53 S HN 0.858 nan 8.310 nan 0.000 0.572 54 N N -0.184 118.477 118.700 -0.065 0.000 2.364 54 N HA -0.116 4.624 4.740 0.000 0.000 0.183 54 N C 1.101 176.603 175.510 -0.013 0.000 1.022 54 N CA 1.091 54.158 53.050 0.028 0.000 0.883 54 N CB -0.404 38.072 38.487 -0.019 0.000 0.965 54 N HN 0.338 nan 8.380 nan 0.000 0.438 55 V N -1.114 118.784 119.914 -0.027 0.000 2.500 55 V HA 0.301 4.421 4.120 0.000 0.000 0.243 55 V C 1.747 177.857 176.094 0.028 0.000 1.039 55 V CA 1.405 63.700 62.300 -0.007 0.000 1.053 55 V CB -0.330 31.487 31.823 -0.010 0.000 0.695 55 V HN 0.687 nan 8.190 nan 0.000 0.463 56 G N -0.506 108.330 108.800 0.060 0.000 2.870 56 G HA2 -0.108 3.852 3.960 0.000 0.000 0.216 56 G HA3 -0.108 3.852 3.960 0.000 0.000 0.216 56 G C -0.470 174.496 174.900 0.110 0.000 0.973 56 G CA -0.273 44.880 45.100 0.089 0.000 0.807 56 G HN 0.397 nan 8.290 nan 0.000 0.573 57 D N 1.356 121.830 120.400 0.123 0.000 2.417 57 D HA 0.263 4.903 4.640 0.000 0.000 0.250 57 D C 0.380 176.779 176.300 0.165 0.000 1.166 57 D CA 0.431 54.511 54.000 0.133 0.000 0.881 57 D CB 0.530 41.431 40.800 0.169 0.000 1.164 57 D HN 0.412 nan 8.370 nan 0.000 0.467 58 N N 1.755 120.448 118.700 -0.012 0.000 2.456 58 N HA 0.264 5.004 4.740 0.000 0.000 0.288 58 N C -0.463 174.742 175.510 -0.508 0.000 1.059 58 N CA -0.507 52.390 53.050 -0.254 0.000 0.946 58 N CB 1.220 39.432 38.487 -0.457 0.000 1.150 58 N HN 0.306 nan 8.380 nan 0.000 0.479 59 N N 2.118 120.389 118.700 -0.714 0.000 2.549 59 N HA 0.238 4.978 4.740 0.000 0.000 0.281 59 N C -1.606 173.618 175.510 -0.477 0.000 1.084 59 N CA -0.433 52.220 53.050 -0.662 0.000 0.862 59 N CB 0.711 38.669 38.487 -0.881 0.000 1.333 59 N HN 0.345 nan 8.380 nan 0.000 0.523 60 Y N 0.911 121.116 120.300 -0.158 0.000 2.568 60 Y HA 0.339 4.889 4.550 0.000 0.000 0.327 60 Y C 0.571 176.397 175.900 -0.124 0.000 1.163 60 Y CA -1.381 56.576 58.100 -0.238 0.000 1.219 60 Y CB 0.538 38.915 38.460 -0.139 0.000 1.308 60 Y HN 0.459 nan 8.280 nan 0.000 0.503 61 N N 2.843 121.519 118.700 -0.040 0.000 2.458 61 N HA 0.160 4.900 4.740 0.000 0.000 0.270 61 N C -1.782 173.792 175.510 0.106 0.000 1.102 61 N CA -1.596 51.518 53.050 0.107 0.000 0.967 61 N CB 1.000 39.501 38.487 0.022 0.000 1.078 61 N HN 0.279 nan 8.380 nan 0.000 0.471 62 P HA -0.172 nan 4.420 nan 0.000 0.223 62 P C 0.933 178.273 177.300 0.066 0.000 1.144 62 P CA 0.893 64.048 63.100 0.092 0.000 0.783 62 P CB 0.263 32.014 31.700 0.085 0.000 0.771 63 S N -0.725 115.016 115.700 0.067 0.000 2.428 63 S HA -0.014 4.456 4.470 0.000 0.000 0.230 63 S C 1.573 176.190 174.600 0.030 0.000 1.014 63 S CA 0.684 58.916 58.200 0.053 0.000 0.957 63 S CB -0.542 62.702 63.200 0.073 0.000 0.784 63 S HN 0.117 nan 8.310 nan 0.000 0.499 64 L N 0.675 121.903 121.223 0.007 0.000 3.086 64 L HA 0.333 4.673 4.340 0.000 0.000 0.274 64 L C 1.613 178.435 176.870 -0.080 0.000 1.184 64 L CA -0.104 54.713 54.840 -0.037 0.000 1.002 64 L CB 0.027 42.046 42.059 -0.065 0.000 1.383 64 L HN 0.197 nan 8.230 nan 0.000 0.582 65 K N 0.520 120.908 120.400 -0.020 0.000 2.442 65 K HA -0.185 4.135 4.320 0.000 0.000 0.200 65 K C 0.904 177.496 176.600 -0.015 0.000 1.045 65 K CA 1.911 58.210 56.287 0.020 0.000 0.937 65 K CB -0.281 32.300 32.500 0.134 0.000 0.757 65 K HN 0.481 nan 8.250 nan 0.000 0.474 66 D N -0.213 120.168 120.400 -0.031 0.000 2.369 66 D HA 0.015 4.655 4.640 0.000 0.000 0.211 66 D C 1.338 177.603 176.300 -0.057 0.000 1.077 66 D CA -0.022 53.963 54.000 -0.025 0.000 0.842 66 D CB 0.280 41.077 40.800 -0.006 0.000 0.947 66 D HN 0.285 nan 8.370 nan 0.000 0.509 67 R N -0.074 120.367 120.500 -0.099 0.000 2.276 67 R HA 0.174 4.514 4.340 0.000 0.000 0.195 67 R C 0.419 176.620 176.300 -0.165 0.000 0.908 67 R CA -0.225 55.812 56.100 -0.105 0.000 1.083 67 R CB 0.159 30.413 30.300 -0.077 0.000 1.182 67 R HN 0.048 nan 8.270 nan 0.000 0.608 68 L N -0.875 120.187 121.223 -0.269 0.000 2.466 68 L HA 0.513 4.853 4.340 0.000 0.000 0.257 68 L C 0.116 176.723 176.870 -0.439 0.000 1.189 68 L CA -0.553 54.066 54.840 -0.369 0.000 0.813 68 L CB 0.912 42.696 42.059 -0.458 0.000 1.118 68 L HN -0.112 nan 8.230 nan 0.000 0.471 69 S N 1.054 116.576 115.700 -0.296 0.000 2.387 69 S HA 0.521 4.991 4.470 0.000 0.000 0.211 69 S C -0.821 173.820 174.600 0.068 0.000 1.055 69 S CA -0.524 57.618 58.200 -0.096 0.000 1.133 69 S CB -0.402 62.778 63.200 -0.032 0.000 1.235 69 S HN 0.571 nan 8.310 nan 0.000 0.425 70 I N 5.389 126.107 120.570 0.247 0.000 2.278 70 I HA 0.219 4.389 4.170 0.000 0.000 0.296 70 I C 1.178 177.561 176.117 0.443 0.000 1.121 70 I CA -0.131 61.428 61.300 0.430 0.000 1.267 70 I CB 0.417 38.784 38.000 0.612 0.000 1.447 70 I HN 0.621 nan 8.210 nan 0.000 0.509 71 T N 4.048 118.862 114.554 0.434 0.000 2.893 71 T HA 0.788 5.138 4.350 0.000 0.000 0.279 71 T C -0.102 174.917 174.700 0.531 0.000 0.991 71 T CA -0.861 61.485 62.100 0.409 0.000 0.950 71 T CB 1.902 70.954 68.868 0.306 0.000 1.223 71 T HN 0.720 nan 8.240 nan 0.000 0.585 72 R N -0.823 119.947 120.500 0.449 0.000 2.716 72 R HA 0.593 4.933 4.340 0.000 0.000 0.271 72 R C -2.164 174.344 176.300 0.347 0.000 1.028 72 R CA -0.910 55.404 56.100 0.357 0.000 0.883 72 R CB 1.329 31.741 30.300 0.187 0.000 1.250 72 R HN 0.586 nan 8.270 nan 0.000 0.465 73 D N 0.993 121.544 120.400 0.251 0.000 2.375 73 D HA 0.188 4.828 4.640 0.000 0.000 0.259 73 D C 0.064 176.402 176.300 0.064 0.000 1.235 73 D CA -0.375 53.748 54.000 0.203 0.000 0.924 73 D CB 1.931 42.921 40.800 0.316 0.000 1.143 73 D HN 0.604 nan 8.370 nan 0.000 0.529 74 T N 0.623 115.196 114.554 0.032 0.000 2.737 74 T HA -0.132 4.218 4.350 0.000 0.000 0.269 74 T C 1.839 176.525 174.700 -0.023 0.000 1.040 74 T CA 1.184 63.272 62.100 -0.021 0.000 1.142 74 T CB 0.164 69.020 68.868 -0.019 0.000 0.861 74 T HN 0.230 nan 8.240 nan 0.000 0.456 75 S N 0.686 116.389 115.700 0.004 0.000 2.447 75 S HA 0.011 4.481 4.470 0.000 0.000 0.233 75 S C 1.753 176.353 174.600 -0.001 0.000 1.006 75 S CA 0.844 59.044 58.200 0.001 0.000 0.957 75 S CB -0.047 63.161 63.200 0.013 0.000 0.773 75 S HN 0.544 nan 8.310 nan 0.000 0.507 76 K N 0.797 121.203 120.400 0.009 0.000 2.374 76 K HA 0.215 4.535 4.320 0.000 0.000 0.202 76 K C 0.000 176.577 176.600 -0.039 0.000 1.040 76 K CA -0.175 56.114 56.287 0.004 0.000 1.085 76 K CB 0.195 32.726 32.500 0.051 0.000 0.873 76 K HN 0.193 nan 8.250 nan 0.000 0.539 77 N N 2.823 121.484 118.700 -0.065 0.000 2.641 77 N HA -0.195 4.545 4.740 0.000 0.000 0.267 77 N C -1.507 173.910 175.510 -0.156 0.000 1.087 77 N CA 0.752 53.727 53.050 -0.125 0.000 0.731 77 N CB -0.524 37.890 38.487 -0.123 0.000 0.886 77 N HN 0.487 nan 8.380 nan 0.000 0.547 78 Q N 0.286 119.982 119.800 -0.173 0.000 2.438 78 Q HA 0.494 4.834 4.340 0.000 0.000 0.272 78 Q C -1.079 174.687 176.000 -0.390 0.000 0.994 78 Q CA -1.050 54.582 55.803 -0.284 0.000 0.887 78 Q CB 0.828 29.350 28.738 -0.361 0.000 1.432 78 Q HN 0.221 nan 8.270 nan 0.000 0.392 79 F N -0.224 119.398 119.950 -0.545 0.000 2.523 79 F HA 0.903 5.430 4.527 0.000 0.000 0.329 79 F C -1.203 174.365 175.800 -0.387 0.000 1.061 79 F CA -1.086 56.680 58.000 -0.391 0.000 0.967 79 F CB 1.097 40.065 39.000 -0.054 0.000 1.218 79 F HN 0.437 nan 8.300 nan 0.000 0.480 80 F N 1.364 121.575 119.950 0.436 0.000 2.618 80 F HA 0.752 5.279 4.527 0.000 0.000 0.332 80 F C -0.882 175.125 175.800 0.345 0.000 1.061 80 F CA -1.271 56.934 58.000 0.342 0.000 0.974 80 F CB 1.753 40.832 39.000 0.132 0.000 1.310 80 F HN 0.547 nan 8.300 nan 0.000 0.491 81 L N 1.801 123.032 121.223 0.014 0.000 2.401 81 L HA 0.622 4.962 4.340 0.000 0.000 0.266 81 L C -1.300 175.391 176.870 -0.299 0.000 0.991 81 L CA -0.767 53.772 54.840 -0.502 0.000 0.818 81 L CB 1.964 43.025 42.059 -1.664 0.000 1.321 81 L HN 0.663 nan 8.230 nan 0.000 0.413 82 K N 4.801 125.060 120.400 -0.235 0.000 2.668 82 K HA 0.480 4.800 4.320 0.000 0.000 0.246 82 K C -2.104 174.384 176.600 -0.187 0.000 0.976 82 K CA -0.614 55.561 56.287 -0.186 0.000 0.902 82 K CB 1.336 33.764 32.500 -0.120 0.000 1.172 82 K HN 0.606 nan 8.250 nan 0.000 0.452 83 L N 4.867 125.981 121.223 -0.182 0.000 2.283 83 L HA 0.427 4.767 4.340 0.000 0.000 0.281 83 L C -0.900 175.903 176.870 -0.111 0.000 1.033 83 L CA -0.336 54.420 54.840 -0.139 0.000 0.848 83 L CB 0.679 42.676 42.059 -0.102 0.000 1.226 83 L HN 0.565 nan 8.230 nan 0.000 0.429 84 N N 2.065 120.707 118.700 -0.096 0.000 2.482 84 N HA 0.154 4.894 4.740 0.000 0.000 0.260 84 N C 0.232 175.709 175.510 -0.055 0.000 1.236 84 N CA 0.658 53.664 53.050 -0.074 0.000 0.938 84 N CB 0.712 39.159 38.487 -0.066 0.000 1.128 84 N HN 0.643 nan 8.380 nan 0.000 0.448 85 S N -2.085 113.588 115.700 -0.047 0.000 3.255 85 S HA -0.147 4.323 4.470 0.000 0.000 0.358 85 S C 0.170 174.754 174.600 -0.025 0.000 0.915 85 S CA 0.254 58.434 58.200 -0.033 0.000 1.335 85 S CB -2.493 60.691 63.200 -0.025 0.000 0.938 85 S HN 0.548 nan 8.310 nan 0.000 0.550 86 V N -0.239 119.657 119.914 -0.029 0.000 2.924 86 V HA 0.825 4.945 4.120 0.000 0.000 0.305 86 V C 0.705 176.798 176.094 -0.002 0.000 1.073 86 V CA 0.018 62.309 62.300 -0.015 0.000 1.098 86 V CB 1.183 32.987 31.823 -0.032 0.000 1.000 86 V HN 0.766 nan 8.190 nan 0.000 0.484 87 T N 1.962 116.525 114.554 0.016 0.000 2.907 87 T HA 0.412 4.762 4.350 0.000 0.000 0.290 87 T C 1.267 175.987 174.700 0.033 0.000 1.066 87 T CA 0.273 62.384 62.100 0.019 0.000 1.012 87 T CB 1.581 70.460 68.868 0.018 0.000 1.184 87 T HN 1.074 nan 8.240 nan 0.000 0.522 88 T N -1.186 113.384 114.554 0.026 0.000 3.025 88 T HA -0.076 4.274 4.350 0.000 0.000 0.270 88 T C 1.226 175.960 174.700 0.055 0.000 1.126 88 T CA 1.200 63.322 62.100 0.036 0.000 1.105 88 T CB -0.331 68.551 68.868 0.023 0.000 0.884 88 T HN 0.640 nan 8.240 nan 0.000 0.522 89 E N 0.961 121.188 120.200 0.045 0.000 2.208 89 E HA -0.083 4.267 4.350 0.000 0.000 0.193 89 E C 1.349 178.052 176.600 0.172 0.000 0.988 89 E CA 0.888 57.309 56.400 0.036 0.000 0.828 89 E CB -0.053 29.638 29.700 -0.015 0.000 0.763 89 E HN 0.548 nan 8.360 nan 0.000 0.478 90 D N 0.707 121.222 120.400 0.192 0.000 2.378 90 D HA -0.034 4.606 4.640 0.000 0.000 0.227 90 D C 0.016 176.512 176.300 0.327 0.000 1.012 90 D CA 0.553 54.728 54.000 0.292 0.000 0.905 90 D CB -0.043 40.859 40.800 0.170 0.000 0.895 90 D HN -0.044 nan 8.370 nan 0.000 0.532 91 T N 1.322 116.033 114.554 0.261 0.000 2.769 91 T HA 0.469 4.819 4.350 0.000 0.000 0.293 91 T C 0.217 175.110 174.700 0.321 0.000 0.931 91 T CA -0.016 62.217 62.100 0.222 0.000 1.139 91 T CB 0.803 69.756 68.868 0.143 0.000 0.881 91 T HN 0.140 nan 8.240 nan 0.000 0.532 92 A N 2.969 125.967 122.820 0.296 0.000 2.515 92 A HA 0.699 5.019 4.320 0.000 0.000 0.292 92 A C -0.108 177.625 177.584 0.249 0.000 1.065 92 A CA -1.065 51.103 52.037 0.218 0.000 0.641 92 A CB 0.621 19.586 19.000 -0.059 0.000 1.306 92 A HN 0.709 nan 8.150 nan 0.000 0.441 93 T N -0.645 113.979 114.554 0.117 0.000 2.733 93 T HA 0.621 4.971 4.350 0.000 0.000 0.294 93 T C -0.942 173.756 174.700 -0.003 0.000 0.956 93 T CA -0.126 61.994 62.100 0.032 0.000 0.987 93 T CB -0.086 68.726 68.868 -0.094 0.000 0.920 93 T HN 0.412 nan 8.240 nan 0.000 0.470 94 Y N 2.718 122.897 120.300 -0.203 0.000 2.316 94 Y HA 0.476 5.026 4.550 0.000 0.000 0.331 94 Y C -0.236 175.645 175.900 -0.031 0.000 1.083 94 Y CA -1.550 56.525 58.100 -0.041 0.000 1.206 94 Y CB 0.658 39.122 38.460 0.007 0.000 1.195 94 Y HN 0.625 nan 8.280 nan 0.000 0.497 95 Y N 1.521 122.070 120.300 0.415 0.000 2.376 95 Y HA 0.488 5.038 4.550 0.000 0.000 0.340 95 Y C -0.014 176.028 175.900 0.236 0.000 0.965 95 Y CA -1.400 56.926 58.100 0.377 0.000 1.078 95 Y CB 1.338 40.094 38.460 0.493 0.000 1.193 95 Y HN 0.714 nan 8.280 nan 0.000 0.452 96 c N 1.071 119.722 118.600 0.084 0.000 2.370 96 c HA 1.012 5.582 4.570 0.000 0.000 0.354 96 c C 0.037 174.005 174.090 -0.204 0.000 1.218 96 c CA -0.671 55.385 56.329 -0.455 0.000 2.154 96 c CB 0.066 41.898 42.510 -1.130 0.000 2.391 96 c HN 1.028 nan 8.230 nan 0.000 0.540 97 A N 2.847 125.504 122.820 -0.271 0.000 2.566 97 A HA 0.771 5.091 4.320 0.000 0.000 0.297 97 A C -0.730 176.660 177.584 -0.324 0.000 1.059 97 A CA -0.619 51.139 52.037 -0.466 0.000 0.691 97 A CB 1.058 19.245 19.000 -1.354 0.000 1.282 97 A HN 1.066 nan 8.150 nan 0.000 0.401 98 R N 1.164 121.484 120.500 -0.300 0.000 2.357 98 R HA 0.576 4.916 4.340 0.000 0.000 0.296 98 R C -0.409 175.615 176.300 -0.460 0.000 1.052 98 R CA 0.402 56.198 56.100 -0.507 0.000 0.988 98 R CB 0.765 30.751 30.300 -0.523 0.000 1.025 98 R HN 0.922 nan 8.270 nan 0.000 0.469 99 S N 3.154 118.579 115.700 -0.459 0.000 2.552 99 S HA 0.247 4.717 4.470 0.000 0.000 0.314 99 S C -0.545 173.928 174.600 -0.212 0.000 1.099 99 S CA -1.023 57.024 58.200 -0.254 0.000 1.070 99 S CB 1.438 64.561 63.200 -0.129 0.000 0.998 99 S HN 0.715 nan 8.310 nan 0.000 0.474 100 E N 2.737 122.760 120.200 -0.296 0.000 2.283 100 E HA 0.427 4.777 4.350 0.000 0.000 0.271 100 E C -1.441 175.128 176.600 -0.052 0.000 1.031 100 E CA -0.911 55.211 56.400 -0.463 0.000 0.868 100 E CB 1.021 30.233 29.700 -0.813 0.000 1.094 100 E HN 0.742 nan 8.360 nan 0.000 0.401 101 Y N 1.761 121.989 120.300 -0.121 0.000 2.361 101 Y HA 0.388 4.938 4.550 -0.000 0.000 0.337 101 Y C -1.932 173.790 175.900 -0.297 0.000 0.965 101 Y CA -0.929 57.032 58.100 -0.232 0.000 1.091 101 Y CB 1.482 39.779 38.460 -0.271 0.000 1.182 101 Y HN 0.528 nan 8.280 nan 0.000 0.450 102 Y N 3.225 122.966 120.300 -0.931 0.000 2.391 102 Y HA 0.191 4.741 4.550 -0.000 0.000 0.341 102 Y C 1.221 176.502 175.900 -1.032 0.000 0.965 102 Y CA -0.350 57.334 58.100 -0.694 0.000 1.067 102 Y CB 2.396 40.641 38.460 -0.359 0.000 1.199 102 Y HN 0.714 nan 8.280 nan 0.000 0.450 103 S N -0.252 115.138 115.700 -0.517 0.000 2.465 103 S HA -0.132 4.338 4.470 0.000 0.000 0.241 103 S C 1.177 175.673 174.600 -0.173 0.000 1.000 103 S CA 1.626 59.644 58.200 -0.302 0.000 0.964 103 S CB -0.413 62.751 63.200 -0.061 0.000 0.763 103 S HN 0.489 nan 8.310 nan 0.000 0.512 104 V N 1.727 121.547 119.914 -0.156 0.000 2.922 104 V HA 0.036 4.156 4.120 0.000 0.000 0.242 104 V C 2.689 178.716 176.094 -0.111 0.000 1.094 104 V CA 1.458 63.696 62.300 -0.103 0.000 1.106 104 V CB -0.261 31.511 31.823 -0.084 0.000 0.799 104 V HN 0.786 nan 8.190 nan 0.000 0.474 105 T N -2.513 111.955 114.554 -0.145 0.000 3.081 105 T HA 0.448 4.798 4.350 0.000 0.000 0.250 105 T C 1.250 175.891 174.700 -0.097 0.000 1.100 105 T CA 0.836 62.866 62.100 -0.117 0.000 1.038 105 T CB 0.521 69.305 68.868 -0.141 0.000 0.962 105 T HN 0.918 nan 8.240 nan 0.000 0.516 106 G N 1.350 110.033 108.800 -0.194 0.000 2.509 106 G HA2 -0.191 3.769 3.960 0.000 0.000 0.259 106 G HA3 -0.191 3.769 3.960 0.000 0.000 0.259 106 G C -0.708 174.120 174.900 -0.119 0.000 1.169 106 G CA -0.257 44.773 45.100 -0.118 0.000 0.953 106 G HN 0.527 nan 8.290 nan 0.000 0.563 107 Y N 1.078 121.448 120.300 0.116 0.000 2.376 107 Y HA 0.644 5.194 4.550 0.000 0.000 0.325 107 Y C 0.848 176.738 175.900 -0.017 0.000 1.199 107 Y CA 0.228 58.362 58.100 0.057 0.000 1.206 107 Y CB 2.097 40.529 38.460 -0.045 0.000 1.229 107 Y HN 1.354 nan 8.280 nan 0.000 0.480 108 A N 2.721 125.616 122.820 0.125 0.000 2.512 108 A HA 0.515 4.835 4.320 0.000 0.000 0.294 108 A C -1.294 176.278 177.584 -0.019 0.000 1.054 108 A CA -0.768 51.294 52.037 0.041 0.000 0.756 108 A CB 0.651 19.657 19.000 0.010 0.000 1.293 108 A HN 0.761 nan 8.150 nan 0.000 0.395 109 M N 3.253 122.860 119.600 0.013 0.000 2.201 109 M HA 0.181 4.661 4.480 0.000 0.000 0.345 109 M C 0.421 176.743 176.300 0.036 0.000 1.352 109 M CA -0.312 54.948 55.300 -0.065 0.000 1.218 109 M CB 0.597 33.121 32.600 -0.127 0.000 1.512 109 M HN 0.836 nan 8.290 nan 0.000 0.447 110 D N 1.846 122.162 120.400 -0.141 0.000 2.355 110 D HA -0.076 4.564 4.640 0.000 0.000 0.206 110 D C -0.300 175.773 176.300 -0.378 0.000 1.010 110 D CA 0.821 54.673 54.000 -0.246 0.000 0.875 110 D CB 0.114 40.667 40.800 -0.412 0.000 0.966 110 D HN 0.420 nan 8.370 nan 0.000 0.512 111 Y N -0.174 120.093 120.300 -0.055 0.000 2.376 111 Y HA 0.364 4.914 4.550 -0.000 0.000 0.326 111 Y C -0.796 175.076 175.900 -0.046 0.000 0.970 111 Y CA -1.278 56.831 58.100 0.013 0.000 1.248 111 Y CB 0.862 39.309 38.460 -0.020 0.000 1.117 111 Y HN -0.233 nan 8.280 nan 0.000 0.476 112 W N 1.863 123.242 121.300 0.132 0.000 2.496 112 W HA 0.638 5.299 4.660 0.000 0.000 0.327 112 W C 0.591 177.202 176.519 0.154 0.000 1.086 112 W CA -0.750 56.659 57.345 0.107 0.000 1.222 112 W CB 1.326 30.788 29.460 0.004 0.000 1.304 112 W HN 0.597 nan 8.180 nan 0.000 0.547 113 G N 0.824 109.845 108.800 0.369 0.000 2.537 113 G HA2 0.198 4.158 3.960 0.000 0.000 0.273 113 G HA3 0.198 4.158 3.960 0.000 0.000 0.273 113 G C 0.653 175.782 174.900 0.381 0.000 1.189 113 G CA -0.462 44.809 45.100 0.286 0.000 0.881 113 G HN 0.684 nan 8.290 nan 0.000 0.535 114 Q N -0.074 119.879 119.800 0.256 0.000 2.152 114 Q HA 0.161 4.501 4.340 0.000 0.000 0.206 114 Q C 1.152 177.310 176.000 0.263 0.000 0.985 114 Q CA 0.855 56.796 55.803 0.231 0.000 0.863 114 Q CB -0.386 28.433 28.738 0.135 0.000 0.904 114 Q HN 1.585 nan 8.270 nan 0.000 0.422 115 G N -0.077 108.828 108.800 0.176 0.000 2.907 115 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 115 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 115 G C -0.850 173.978 174.900 -0.121 0.000 1.115 115 G CA -0.256 44.727 45.100 -0.194 0.000 0.760 115 G HN 0.343 nan 8.290 nan 0.000 0.620 116 T N 0.979 115.454 114.554 -0.132 0.000 2.840 116 T HA 0.666 5.016 4.350 0.000 0.000 0.287 116 T C 0.435 175.095 174.700 -0.067 0.000 0.991 116 T CA 0.297 62.363 62.100 -0.056 0.000 0.964 116 T CB 0.921 69.784 68.868 -0.007 0.000 0.954 116 T HN 0.941 nan 8.240 nan 0.000 0.438 117 T N 5.058 119.579 114.554 -0.055 0.000 2.727 117 T HA 0.442 4.792 4.350 0.000 0.000 0.295 117 T C 0.410 175.081 174.700 -0.048 0.000 0.915 117 T CA -0.452 61.632 62.100 -0.028 0.000 1.066 117 T CB 0.066 68.928 68.868 -0.010 0.000 0.891 117 T HN 0.730 nan 8.240 nan 0.000 0.516 118 V N 1.932 121.810 119.914 -0.061 0.000 2.547 118 V HA 0.875 4.995 4.120 0.000 0.000 0.299 118 V C -0.211 175.851 176.094 -0.053 0.000 1.040 118 V CA -0.564 61.658 62.300 -0.130 0.000 0.913 118 V CB 1.968 33.586 31.823 -0.342 0.000 0.992 118 V HN 0.732 nan 8.190 nan 0.000 0.449 119 T N 3.828 118.350 114.554 -0.052 0.000 2.881 119 T HA 0.460 4.810 4.350 0.000 0.000 0.291 119 T C -0.468 174.218 174.700 -0.023 0.000 0.990 119 T CA -0.378 61.715 62.100 -0.012 0.000 0.976 119 T CB 1.495 70.363 68.868 0.000 0.000 0.970 119 T HN 0.718 nan 8.240 nan 0.000 0.438 120 V N 3.689 123.601 119.914 -0.003 0.000 2.415 120 V HA 0.578 4.698 4.120 0.000 0.000 0.267 120 V C 0.394 176.490 176.094 0.002 0.000 1.042 120 V CA 0.107 62.402 62.300 -0.007 0.000 1.000 120 V CB 0.697 32.525 31.823 0.008 0.000 1.015 120 V HN 0.932 nan 8.190 nan 0.000 0.478 121 S N 3.230 118.928 115.700 -0.004 0.000 2.537 121 S HA 0.327 4.797 4.470 0.000 0.000 0.270 121 S C 0.531 175.138 174.600 0.013 0.000 1.142 121 S CA -0.099 58.106 58.200 0.008 0.000 0.870 121 S CB 2.228 65.435 63.200 0.011 0.000 1.112 121 S HN 0.586 nan 8.310 nan 0.000 0.466 122 S N 2.110 117.825 115.700 0.025 0.000 2.603 122 S HA 0.385 4.855 4.470 0.000 0.000 0.220 122 S C 0.832 175.472 174.600 0.067 0.000 0.967 122 S CA 0.363 58.586 58.200 0.038 0.000 0.920 122 S CB -0.761 62.459 63.200 0.033 0.000 0.773 122 S HN 0.986 nan 8.310 nan 0.000 0.529 123 A N 0.761 123.619 122.820 0.063 0.000 2.483 123 A HA 0.329 4.649 4.320 0.000 0.000 0.238 123 A C -0.431 177.239 177.584 0.143 0.000 1.070 123 A CA -0.227 51.870 52.037 0.100 0.000 0.770 123 A CB -0.009 19.034 19.000 0.071 0.000 1.008 123 A HN 0.697 nan 8.150 nan 0.000 0.497 124 W N 2.097 123.390 121.300 -0.011 0.000 2.365 124 W HA 0.582 5.242 4.660 0.000 0.000 0.316 124 W C 0.412 176.928 176.519 -0.005 0.000 1.164 124 W CA -0.361 56.975 57.345 -0.015 0.000 1.204 124 W CB 0.695 30.141 29.460 -0.024 0.000 1.213 124 W HN 0.743 nan 8.180 nan 0.000 0.539 125 R N 4.352 124.491 120.500 -0.603 0.000 2.628 125 R HA 0.166 4.506 4.340 0.000 0.000 0.288 125 R C -0.931 174.747 176.300 -1.036 0.000 0.980 125 R CA -0.840 54.931 56.100 -0.548 0.000 0.891 125 R CB 1.008 31.140 30.300 -0.279 0.000 1.188 125 R HN 0.543 nan 8.270 nan 0.000 0.450 126 H N 5.358 123.978 119.070 -0.751 0.000 3.091 126 H HA 0.122 4.678 4.556 0.000 0.000 0.289 126 H C -1.625 173.480 175.328 -0.371 0.000 0.995 126 H CA -1.004 54.703 56.048 -0.570 0.000 1.461 126 H CB 0.597 30.265 29.762 -0.156 0.000 1.510 126 H HN 0.525 nan 8.280 nan 0.000 0.546 127 P HA 0.000 nan 4.420 nan 0.000 0.216 127 P CA 0.000 63.063 63.100 -0.062 0.000 0.800 127 P CB 0.000 31.637 31.700 -0.105 0.000 0.726