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 2i26_1_N DATA FIRST_RESID 2 DATA SEQUENCE RVDQTPQTIT KETGESLTIN cVLRDSNcAL SSTYWYRKKS GSTNEESISK DATA SEQUENCE GGRYVETVNS GSKSFSLRIN DLTVEDSGTY RcKPESRYGS YDAEcAALND DATA SEQUENCE QYGGGTVVTV NAAAHHHH 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.323 176.300 0.038 0.000 0.893 2 R CA 0.000 56.119 56.100 0.031 0.000 0.921 2 R CB 0.000 30.317 30.300 0.028 0.000 0.687 3 V N 3.775 123.717 119.914 0.047 0.000 2.357 3 V HA 0.329 4.449 4.120 -0.000 0.000 0.284 3 V C -0.803 175.318 176.094 0.044 0.000 1.018 3 V CA -0.573 61.760 62.300 0.055 0.000 0.841 3 V CB 1.622 33.481 31.823 0.060 0.000 0.991 3 V HN 0.632 nan 8.190 nan 0.000 0.437 4 D N 3.998 124.420 120.400 0.037 0.000 2.329 4 D HA 0.315 4.955 4.640 -0.000 0.000 0.232 4 D C -0.132 176.174 176.300 0.010 0.000 1.088 4 D CA 0.054 54.070 54.000 0.027 0.000 0.835 4 D CB 1.650 42.467 40.800 0.027 0.000 1.078 4 D HN 0.591 nan 8.370 nan 0.000 0.495 5 Q N 1.872 121.682 119.800 0.018 0.000 2.348 5 Q HA 0.471 4.811 4.340 -0.000 0.000 0.265 5 Q C -0.877 175.145 176.000 0.038 0.000 0.998 5 Q CA -0.663 55.152 55.803 0.021 0.000 0.831 5 Q CB 0.908 29.671 28.738 0.042 0.000 1.251 5 Q HN 0.498 nan 8.270 nan 0.000 0.456 6 T N 1.625 116.198 114.554 0.032 0.000 2.912 6 T HA 0.750 5.100 4.350 -0.000 0.000 0.288 6 T C -2.586 172.131 174.700 0.027 0.000 1.030 6 T CA -1.920 60.196 62.100 0.028 0.000 1.020 6 T CB 1.795 70.673 68.868 0.016 0.000 1.056 6 T HN 0.435 nan 8.240 nan 0.000 0.480 7 P HA 0.373 nan 4.420 nan 0.000 0.297 7 P C 0.279 177.602 177.300 0.038 0.000 1.307 7 P CA -0.468 62.646 63.100 0.022 0.000 0.773 7 P CB 1.269 32.976 31.700 0.010 0.000 1.265 8 Q N -1.085 118.736 119.800 0.036 0.000 2.163 8 Q HA 0.053 4.393 4.340 -0.000 0.000 0.198 8 Q C 0.570 176.600 176.000 0.050 0.000 0.954 8 Q CA 1.272 57.102 55.803 0.046 0.000 0.851 8 Q CB -0.030 28.730 28.738 0.038 0.000 0.928 8 Q HN 0.647 nan 8.270 nan 0.000 0.459 9 T N -2.413 112.164 114.554 0.038 0.000 2.896 9 T HA 0.726 5.077 4.350 -0.000 0.000 0.297 9 T C -0.694 174.020 174.700 0.024 0.000 1.108 9 T CA -0.808 61.315 62.100 0.038 0.000 1.004 9 T CB 1.779 70.667 68.868 0.034 0.000 1.159 9 T HN 0.020 nan 8.240 nan 0.000 0.499 10 I N 0.987 121.571 120.570 0.022 0.000 2.644 10 I HA 0.422 4.592 4.170 -0.000 0.000 0.291 10 I C -0.855 175.269 176.117 0.011 0.000 1.180 10 I CA -0.647 60.656 61.300 0.004 0.000 1.040 10 I CB 2.814 40.802 38.000 -0.020 0.000 1.255 10 I HN 0.739 nan 8.210 nan 0.000 0.422 11 T N 5.857 120.416 114.554 0.009 0.000 2.809 11 T HA 0.532 4.882 4.350 -0.000 0.000 0.284 11 T C -0.624 174.081 174.700 0.009 0.000 0.992 11 T CA -0.787 61.321 62.100 0.013 0.000 0.957 11 T CB 1.236 70.115 68.868 0.019 0.000 0.942 11 T HN 0.323 nan 8.240 nan 0.000 0.439 12 K N 2.170 122.574 120.400 0.007 0.000 2.482 12 K HA 0.480 4.800 4.320 -0.000 0.000 0.257 12 K C -0.578 176.034 176.600 0.021 0.000 0.969 12 K CA -0.997 55.294 56.287 0.006 0.000 0.842 12 K CB 2.307 34.792 32.500 -0.025 0.000 1.359 12 K HN 0.425 nan 8.250 nan 0.000 0.441 13 E N 1.204 121.432 120.200 0.047 0.000 2.318 13 E HA 0.175 4.525 4.350 -0.000 0.000 0.265 13 E C -0.475 176.151 176.600 0.043 0.000 1.069 13 E CA -0.278 56.159 56.400 0.062 0.000 0.893 13 E CB 0.781 30.552 29.700 0.118 0.000 1.076 13 E HN 0.374 nan 8.360 nan 0.000 0.414 14 T N 1.137 115.699 114.554 0.014 0.000 2.849 14 T HA 0.201 4.551 4.350 -0.000 0.000 0.289 14 T C 1.146 175.874 174.700 0.047 0.000 1.010 14 T CA 1.414 63.512 62.100 -0.004 0.000 1.161 14 T CB 0.021 68.865 68.868 -0.040 0.000 0.989 14 T HN 0.713 nan 8.240 nan 0.000 0.523 15 G N 3.058 111.866 108.800 0.013 0.000 2.254 15 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.225 15 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.225 15 G C 0.110 174.872 174.900 -0.231 0.000 1.003 15 G CA -0.010 45.108 45.100 0.029 0.000 0.622 15 G HN 0.672 nan 8.290 nan 0.000 0.507 16 E N 0.656 120.712 120.200 -0.241 0.000 2.405 16 E HA 0.555 4.905 4.350 -0.000 0.000 0.253 16 E C 0.721 177.193 176.600 -0.213 0.000 1.257 16 E CA 0.320 56.530 56.400 -0.316 0.000 0.960 16 E CB 0.837 30.426 29.700 -0.184 0.000 1.077 16 E HN 0.585 nan 8.360 nan 0.000 0.512 17 S N -0.217 115.366 115.700 -0.194 0.000 2.709 17 S HA 0.731 5.201 4.470 -0.000 0.000 0.302 17 S C -1.119 173.386 174.600 -0.158 0.000 1.127 17 S CA -0.936 57.158 58.200 -0.177 0.000 0.905 17 S CB 1.157 64.252 63.200 -0.174 0.000 1.151 17 S HN 0.428 nan 8.310 nan 0.000 0.510 18 L N -1.866 119.249 121.223 -0.179 0.000 2.466 18 L HA 0.864 5.204 4.340 -0.000 0.000 0.258 18 L C -1.090 175.661 176.870 -0.198 0.000 0.973 18 L CA -0.437 54.299 54.840 -0.173 0.000 0.826 18 L CB 1.766 43.716 42.059 -0.182 0.000 1.372 18 L HN 0.631 nan 8.230 nan 0.000 0.409 19 T N 3.743 118.198 114.554 -0.165 0.000 2.809 19 T HA 0.667 5.017 4.350 -0.000 0.000 0.296 19 T C -0.105 174.500 174.700 -0.159 0.000 1.015 19 T CA -0.031 61.967 62.100 -0.172 0.000 0.954 19 T CB 0.438 69.234 68.868 -0.120 0.000 0.950 19 T HN 0.531 nan 8.240 nan 0.000 0.450 20 I N 3.777 124.215 120.570 -0.221 0.000 2.440 20 I HA 0.365 4.535 4.170 -0.000 0.000 0.294 20 I C 0.456 176.545 176.117 -0.047 0.000 0.995 20 I CA -0.698 60.535 61.300 -0.112 0.000 1.306 20 I CB 0.840 38.794 38.000 -0.076 0.000 1.407 20 I HN 0.397 nan 8.210 nan 0.000 0.501 21 N N 4.371 123.091 118.700 0.033 0.000 2.284 21 N HA 0.461 5.201 4.740 -0.000 0.000 0.300 21 N C -1.617 173.876 175.510 -0.028 0.000 1.047 21 N CA -0.317 52.740 53.050 0.013 0.000 0.821 21 N CB 2.222 40.706 38.487 -0.005 0.000 1.337 21 N HN 0.516 nan 8.380 nan 0.000 0.482 22 c N 1.593 120.067 118.600 -0.210 0.000 2.456 22 c HA 0.665 5.235 4.570 -0.000 0.000 0.325 22 c C -0.048 173.998 174.090 -0.075 0.000 1.217 22 c CA -0.544 55.597 56.329 -0.313 0.000 1.687 22 c CB 1.501 43.485 42.510 -0.878 0.000 2.270 22 c HN 0.368 nan 8.230 nan 0.000 0.499 23 V N 3.766 123.698 119.914 0.030 0.000 2.686 23 V HA 0.424 4.544 4.120 -0.000 0.000 0.306 23 V C -0.900 175.255 176.094 0.102 0.000 1.065 23 V CA -0.434 61.921 62.300 0.090 0.000 0.894 23 V CB 1.837 33.691 31.823 0.053 0.000 1.004 23 V HN 0.642 nan 8.190 nan 0.000 0.424 24 L N 7.063 128.358 121.223 0.120 0.000 2.288 24 L HA 0.503 4.843 4.340 -0.000 0.000 0.283 24 L C 0.555 177.455 176.870 0.051 0.000 1.072 24 L CA -0.053 54.839 54.840 0.087 0.000 0.862 24 L CB 0.273 42.379 42.059 0.080 0.000 1.245 24 L HN 0.507 nan 8.230 nan 0.000 0.432 25 R N 2.992 123.517 120.500 0.041 0.000 2.623 25 R HA 0.034 4.374 4.340 -0.000 0.000 0.271 25 R C -0.260 176.052 176.300 0.020 0.000 1.043 25 R CA -0.384 55.733 56.100 0.029 0.000 1.083 25 R CB 0.153 30.469 30.300 0.026 0.000 0.974 25 R HN 0.571 nan 8.270 nan 0.000 0.436 26 D N 1.669 122.079 120.400 0.017 0.000 4.969 26 D HA -0.153 4.487 4.640 -0.000 0.000 0.168 26 D C -0.075 176.228 176.300 0.005 0.000 1.078 26 D CA 1.454 55.460 54.000 0.011 0.000 0.693 26 D CB 0.247 41.052 40.800 0.008 0.000 1.245 26 D HN 0.604 nan 8.370 nan 0.000 0.682 27 S N 1.716 117.417 115.700 0.002 0.000 2.565 27 S HA 0.122 4.592 4.470 -0.000 0.000 0.274 27 S C 0.649 175.245 174.600 -0.008 0.000 1.144 27 S CA -0.972 57.225 58.200 -0.005 0.000 0.849 27 S CB 1.674 64.869 63.200 -0.008 0.000 1.103 27 S HN 0.337 nan 8.310 nan 0.000 0.455 28 N N 0.524 119.216 118.700 -0.013 0.000 2.258 28 N HA -0.090 4.650 4.740 -0.000 0.000 0.187 28 N C 0.267 175.768 175.510 -0.015 0.000 1.012 28 N CA 0.931 53.972 53.050 -0.015 0.000 0.870 28 N CB -0.799 37.675 38.487 -0.021 0.000 0.977 28 N HN 0.700 nan 8.380 nan 0.000 0.434 29 c N 1.681 120.270 118.600 -0.018 0.000 2.642 29 c HA 0.401 4.971 4.570 -0.000 0.000 0.420 29 c C 0.979 175.062 174.090 -0.012 0.000 1.349 29 c CA -1.230 55.091 56.329 -0.013 0.000 1.821 29 c CB -0.522 41.978 42.510 -0.017 0.000 2.637 29 c HN 0.393 nan 8.230 nan 0.000 0.605 30 A N 3.490 126.306 122.820 -0.007 0.000 2.388 30 A HA 0.470 4.790 4.320 -0.000 0.000 0.257 30 A C -0.232 177.322 177.584 -0.051 0.000 1.095 30 A CA -0.356 51.666 52.037 -0.024 0.000 0.791 30 A CB 0.108 19.096 19.000 -0.020 0.000 1.029 30 A HN 0.836 nan 8.150 nan 0.000 0.489 31 L N 3.293 124.470 121.223 -0.077 0.000 2.401 31 L HA 0.242 4.582 4.340 -0.000 0.000 0.283 31 L C 1.115 177.897 176.870 -0.146 0.000 1.151 31 L CA 0.758 55.513 54.840 -0.142 0.000 0.942 31 L CB 0.030 41.986 42.059 -0.171 0.000 1.283 31 L HN 0.721 nan 8.230 nan 0.000 0.442 32 S N 0.546 116.165 115.700 -0.136 0.000 2.421 32 S HA 0.148 4.618 4.470 -0.000 0.000 0.224 32 S C 0.580 175.081 174.600 -0.165 0.000 1.035 32 S CA 0.594 58.721 58.200 -0.121 0.000 0.953 32 S CB 0.023 63.168 63.200 -0.091 0.000 0.810 32 S HN 0.766 nan 8.310 nan 0.000 0.497 33 S N 0.162 115.724 115.700 -0.230 0.000 2.661 33 S HA 0.608 5.078 4.470 -0.000 0.000 0.268 33 S C -1.132 173.140 174.600 -0.547 0.000 1.162 33 S CA -0.680 57.308 58.200 -0.354 0.000 0.817 33 S CB 1.621 64.628 63.200 -0.321 0.000 1.141 33 S HN 0.285 nan 8.310 nan 0.000 0.477 34 T N -0.764 113.341 114.554 -0.747 0.000 2.991 34 T HA 0.677 5.027 4.350 -0.000 0.000 0.303 34 T C -1.786 172.440 174.700 -0.791 0.000 1.015 34 T CA -0.470 61.176 62.100 -0.756 0.000 1.007 34 T CB 0.567 69.005 68.868 -0.716 0.000 1.034 34 T HN 0.604 nan 8.240 nan 0.000 0.446 35 Y N 1.150 121.285 120.300 -0.276 0.000 2.393 35 Y HA 0.654 5.204 4.550 0.000 0.000 0.341 35 Y C -0.514 175.037 175.900 -0.582 0.000 0.988 35 Y CA -1.059 56.825 58.100 -0.361 0.000 1.078 35 Y CB 1.545 39.738 38.460 -0.445 0.000 1.203 35 Y HN 0.672 nan 8.280 nan 0.000 0.453 36 W N 2.971 124.159 121.300 -0.187 0.000 2.520 36 W HA 0.617 5.277 4.660 -0.000 0.000 0.323 36 W C -1.232 175.133 176.519 -0.257 0.000 1.062 36 W CA -0.780 56.486 57.345 -0.131 0.000 1.215 36 W CB 0.913 30.399 29.460 0.043 0.000 1.340 36 W HN 0.406 nan 8.180 nan 0.000 0.516 37 Y N 1.529 122.065 120.300 0.393 0.000 2.576 37 Y HA 0.681 5.231 4.550 0.000 0.000 0.346 37 Y C 0.090 176.059 175.900 0.116 0.000 1.018 37 Y CA -1.709 56.524 58.100 0.222 0.000 1.050 37 Y CB 2.273 40.845 38.460 0.186 0.000 1.280 37 Y HN 0.398 nan 8.280 nan 0.000 0.474 38 R N 0.171 120.747 120.500 0.127 0.000 2.739 38 R HA 0.673 5.013 4.340 -0.000 0.000 0.271 38 R C -2.074 174.157 176.300 -0.115 0.000 1.010 38 R CA -1.323 54.677 56.100 -0.166 0.000 0.897 38 R CB 1.945 31.840 30.300 -0.675 0.000 1.236 38 R HN 0.531 nan 8.270 nan 0.000 0.466 39 K N 1.735 122.045 120.400 -0.150 0.000 2.367 39 K HA 0.301 4.621 4.320 -0.000 0.000 0.263 39 K C -0.917 175.623 176.600 -0.100 0.000 1.000 39 K CA -0.633 55.597 56.287 -0.095 0.000 0.891 39 K CB 1.192 33.650 32.500 -0.070 0.000 1.117 39 K HN 0.521 nan 8.250 nan 0.000 0.443 40 K N 1.475 121.833 120.400 -0.070 0.000 2.355 40 K HA 0.096 4.416 4.320 -0.000 0.000 0.270 40 K C -0.191 176.396 176.600 -0.023 0.000 1.003 40 K CA -0.119 56.142 56.287 -0.043 0.000 0.957 40 K CB 0.767 33.256 32.500 -0.019 0.000 0.939 40 K HN 0.450 nan 8.250 nan 0.000 0.482 41 S N 1.295 116.992 115.700 -0.005 0.000 2.515 41 S HA 0.190 4.660 4.470 -0.000 0.000 0.285 41 S C 0.960 175.561 174.600 0.001 0.000 1.265 41 S CA 0.733 58.935 58.200 0.004 0.000 1.079 41 S CB 0.199 63.410 63.200 0.017 0.000 0.877 41 S HN 0.892 nan 8.310 nan 0.000 0.493 42 G N 1.988 110.787 108.800 -0.003 0.000 2.140 42 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.211 42 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.211 42 G C -0.090 174.806 174.900 -0.008 0.000 1.013 42 G CA 0.068 45.166 45.100 -0.004 0.000 0.705 42 G HN 1.119 nan 8.290 nan 0.000 0.508 43 S N -1.498 114.194 115.700 -0.012 0.000 2.543 43 S HA 0.705 5.175 4.470 -0.000 0.000 0.274 43 S C 0.568 175.153 174.600 -0.024 0.000 1.149 43 S CA 1.014 59.203 58.200 -0.018 0.000 0.866 43 S CB 1.264 64.452 63.200 -0.019 0.000 1.111 43 S HN 1.545 nan 8.310 nan 0.000 0.457 44 T N 0.060 114.598 114.554 -0.027 0.000 3.084 44 T HA 0.291 4.641 4.350 -0.000 0.000 0.270 44 T C -0.025 174.648 174.700 -0.044 0.000 1.008 44 T CA -0.199 61.881 62.100 -0.034 0.000 0.900 44 T CB -0.855 67.994 68.868 -0.030 0.000 1.084 44 T HN 0.674 nan 8.240 nan 0.000 0.538 45 N N 1.456 120.131 118.700 -0.041 0.000 2.426 45 N HA 0.341 5.081 4.740 -0.000 0.000 0.275 45 N C -0.793 174.685 175.510 -0.054 0.000 1.019 45 N CA -0.830 52.191 53.050 -0.048 0.000 0.941 45 N CB 1.318 39.783 38.487 -0.038 0.000 1.123 45 N HN 0.476 nan 8.380 nan 0.000 0.486 46 E N 1.200 121.355 120.200 -0.074 0.000 2.167 46 E HA 0.098 4.448 4.350 -0.000 0.000 0.284 46 E C -0.735 175.832 176.600 -0.055 0.000 1.016 46 E CA -0.659 55.694 56.400 -0.077 0.000 0.817 46 E CB 0.627 30.247 29.700 -0.133 0.000 1.080 46 E HN 0.751 nan 8.360 nan 0.000 0.397 47 E N 2.705 122.908 120.200 0.006 0.000 2.281 47 E HA 0.393 4.743 4.350 -0.000 0.000 0.262 47 E C -0.983 175.741 176.600 0.207 0.000 0.933 47 E CA -1.027 55.411 56.400 0.064 0.000 0.809 47 E CB 1.422 31.143 29.700 0.035 0.000 1.242 47 E HN 0.428 nan 8.360 nan 0.000 0.418 48 S N 1.665 117.524 115.700 0.265 0.000 2.610 48 S HA 0.432 4.902 4.470 -0.000 0.000 0.273 48 S C 0.285 174.965 174.600 0.133 0.000 1.274 48 S CA -0.839 57.564 58.200 0.338 0.000 1.023 48 S CB 0.389 63.786 63.200 0.329 0.000 0.962 48 S HN 0.497 nan 8.310 nan 0.000 0.523 49 I N 1.984 122.611 120.570 0.096 0.000 2.499 49 I HA 0.228 4.398 4.170 -0.000 0.000 0.296 49 I C 0.195 176.262 176.117 -0.085 0.000 0.992 49 I CA -0.512 60.763 61.300 -0.043 0.000 1.297 49 I CB 1.699 39.717 38.000 0.029 0.000 1.410 49 I HN 0.605 nan 8.210 nan 0.000 0.507 50 S N 5.219 120.776 115.700 -0.238 0.000 2.488 50 S HA 0.247 4.717 4.470 -0.000 0.000 0.310 50 S C -0.290 174.237 174.600 -0.122 0.000 1.093 50 S CA -0.799 57.321 58.200 -0.134 0.000 1.129 50 S CB 0.173 63.316 63.200 -0.094 0.000 0.989 50 S HN 0.391 nan 8.310 nan 0.000 0.479 51 K N 2.063 122.451 120.400 -0.021 0.000 2.527 51 K HA 0.388 4.708 4.320 -0.000 0.000 0.278 51 K C 0.786 177.420 176.600 0.056 0.000 0.981 51 K CA 0.364 56.676 56.287 0.041 0.000 1.009 51 K CB 0.192 32.723 32.500 0.052 0.000 0.895 51 K HN 0.803 nan 8.250 nan 0.000 0.493 52 G N 0.481 109.333 108.800 0.086 0.000 2.484 52 G HA2 0.302 4.262 3.960 -0.000 0.000 0.685 52 G HA3 0.302 4.262 3.960 -0.000 0.000 0.685 52 G C 0.228 175.204 174.900 0.127 0.000 1.294 52 G CA -0.271 44.877 45.100 0.080 0.000 0.879 52 G HN 0.986 nan 8.290 nan 0.000 0.646 53 G N 0.535 109.382 108.800 0.079 0.000 2.596 53 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.304 53 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.304 53 G C 1.285 176.200 174.900 0.025 0.000 1.189 53 G CA 1.336 46.477 45.100 0.067 0.000 0.986 53 G HN 1.526 nan 8.290 nan 0.000 0.548 54 R N -0.295 120.199 120.500 -0.011 0.000 2.285 54 R HA 0.058 4.398 4.340 -0.000 0.000 0.213 54 R C 0.265 176.351 176.300 -0.358 0.000 1.068 54 R CA 0.934 56.899 56.100 -0.225 0.000 1.004 54 R CB -0.063 30.012 30.300 -0.374 0.000 0.873 54 R HN 0.447 nan 8.270 nan 0.000 0.467 55 Y N 0.449 120.710 120.300 -0.064 0.000 2.717 55 Y HA 0.220 4.770 4.550 -0.000 0.000 0.329 55 Y C -0.248 175.586 175.900 -0.110 0.000 1.017 55 Y CA -0.741 57.298 58.100 -0.101 0.000 1.275 55 Y CB 1.085 39.503 38.460 -0.071 0.000 1.109 55 Y HN -0.293 nan 8.280 nan 0.000 0.511 56 V N 3.135 123.017 119.914 -0.054 0.000 2.383 56 V HA 0.222 4.342 4.120 -0.000 0.000 0.275 56 V C 0.037 176.081 176.094 -0.082 0.000 1.036 56 V CA -0.877 61.390 62.300 -0.055 0.000 0.889 56 V CB 1.320 33.099 31.823 -0.074 0.000 0.985 56 V HN 0.628 nan 8.190 nan 0.000 0.459 57 E N 2.981 123.160 120.200 -0.035 0.000 2.166 57 E HA 0.532 4.882 4.350 -0.000 0.000 0.275 57 E C -0.975 175.649 176.600 0.039 0.000 0.941 57 E CA -0.479 55.918 56.400 -0.006 0.000 0.784 57 E CB 1.565 31.307 29.700 0.070 0.000 1.115 57 E HN 0.716 nan 8.360 nan 0.000 0.399 58 T N 2.676 117.269 114.554 0.065 0.000 2.807 58 T HA 0.419 4.769 4.350 -0.000 0.000 0.279 58 T C -0.761 174.029 174.700 0.151 0.000 0.993 58 T CA -0.595 61.551 62.100 0.076 0.000 0.970 58 T CB 1.421 70.315 68.868 0.044 0.000 0.950 58 T HN 0.194 nan 8.240 nan 0.000 0.441 59 V N 3.924 123.909 119.914 0.119 0.000 2.487 59 V HA 0.474 4.594 4.120 -0.000 0.000 0.298 59 V C -0.374 175.768 176.094 0.080 0.000 1.028 59 V CA -0.936 61.446 62.300 0.136 0.000 0.860 59 V CB 1.761 33.618 31.823 0.057 0.000 0.991 59 V HN 0.814 nan 8.190 nan 0.000 0.427 60 N N 2.468 121.226 118.700 0.096 0.000 2.696 60 N HA 0.182 4.922 4.740 -0.000 0.000 0.246 60 N C 0.799 176.335 175.510 0.042 0.000 1.057 60 N CA -0.124 52.961 53.050 0.059 0.000 0.867 60 N CB 1.938 40.464 38.487 0.064 0.000 1.141 60 N HN 0.725 nan 8.380 nan 0.000 0.517 61 S N -0.611 115.095 115.700 0.010 0.000 2.527 61 S HA -0.002 4.468 4.470 -0.000 0.000 0.222 61 S C 1.896 176.496 174.600 -0.001 0.000 0.985 61 S CA 0.255 58.449 58.200 -0.010 0.000 0.921 61 S CB 0.239 63.416 63.200 -0.038 0.000 0.772 61 S HN 0.536 nan 8.310 nan 0.000 0.529 62 G N 2.419 111.223 108.800 0.007 0.000 2.421 62 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 62 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 62 G C 1.349 176.258 174.900 0.015 0.000 1.171 62 G CA 0.976 46.081 45.100 0.008 0.000 0.775 62 G HN 0.622 nan 8.290 nan 0.000 0.543 63 S N 0.578 116.293 115.700 0.025 0.000 2.593 63 S HA 0.186 4.656 4.470 -0.000 0.000 0.217 63 S C 0.693 175.320 174.600 0.045 0.000 0.966 63 S CA 0.203 58.423 58.200 0.033 0.000 0.914 63 S CB 0.085 63.308 63.200 0.038 0.000 0.776 63 S HN 0.530 nan 8.310 nan 0.000 0.523 64 K N 1.538 121.963 120.400 0.040 0.000 3.035 64 K HA -0.157 4.163 4.320 -0.000 0.000 0.262 64 K C -0.328 176.343 176.600 0.119 0.000 1.024 64 K CA 0.779 57.093 56.287 0.046 0.000 0.748 64 K CB -2.584 29.934 32.500 0.029 0.000 1.247 64 K HN 0.668 nan 8.250 nan 0.000 0.482 65 S N 0.187 115.983 115.700 0.161 0.000 2.600 65 S HA 0.904 5.374 4.470 -0.000 0.000 0.300 65 S C -0.246 174.625 174.600 0.450 0.000 1.087 65 S CA -1.016 57.349 58.200 0.275 0.000 0.965 65 S CB 1.914 65.204 63.200 0.151 0.000 1.089 65 S HN 0.425 nan 8.310 nan 0.000 0.496 66 F N -1.448 118.551 119.950 0.082 0.000 2.693 66 F HA 0.840 5.366 4.527 -0.000 0.000 0.309 66 F C -0.902 175.057 175.800 0.265 0.000 1.129 66 F CA -0.937 57.150 58.000 0.145 0.000 0.948 66 F CB 1.322 40.408 39.000 0.143 0.000 1.315 66 F HN 0.857 nan 8.300 nan 0.000 0.447 67 S N 1.778 117.627 115.700 0.247 0.000 2.556 67 S HA 0.764 5.234 4.470 -0.000 0.000 0.271 67 S C -2.154 172.373 174.600 -0.123 0.000 1.135 67 S CA -0.768 57.474 58.200 0.070 0.000 0.858 67 S CB 2.062 65.261 63.200 -0.002 0.000 1.114 67 S HN 1.105 nan 8.310 nan 0.000 0.468 68 L N 2.062 122.948 121.223 -0.562 0.000 2.319 68 L HA 0.645 4.985 4.340 -0.000 0.000 0.281 68 L C -0.183 176.388 176.870 -0.499 0.000 1.005 68 L CA -0.488 53.856 54.840 -0.826 0.000 0.828 68 L CB 1.392 42.371 42.059 -1.799 0.000 1.227 68 L HN 0.929 nan 8.230 nan 0.000 0.415 69 R N 5.721 126.024 120.500 -0.330 0.000 2.346 69 R HA 0.675 5.015 4.340 -0.000 0.000 0.311 69 R C -1.363 174.767 176.300 -0.284 0.000 0.983 69 R CA -0.539 55.404 56.100 -0.262 0.000 0.880 69 R CB 0.899 31.091 30.300 -0.179 0.000 1.100 69 R HN 0.742 nan 8.270 nan 0.000 0.453 70 I N 4.412 124.791 120.570 -0.319 0.000 2.411 70 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 70 I C -0.377 175.546 176.117 -0.322 0.000 1.012 70 I CA -0.970 60.086 61.300 -0.407 0.000 1.119 70 I CB 1.628 39.361 38.000 -0.445 0.000 1.261 70 I HN 0.547 nan 8.210 nan 0.000 0.448 71 N N 5.408 123.925 118.700 -0.305 0.000 2.493 71 N HA 0.169 4.909 4.740 -0.000 0.000 0.275 71 N C -0.372 175.014 175.510 -0.207 0.000 1.186 71 N CA -0.108 52.810 53.050 -0.220 0.000 0.978 71 N CB 1.006 39.389 38.487 -0.173 0.000 1.184 71 N HN 0.573 nan 8.380 nan 0.000 0.487 72 D N 0.540 120.843 120.400 -0.162 0.000 2.760 72 D HA -0.168 4.472 4.640 -0.000 0.000 0.244 72 D C -0.328 175.907 176.300 -0.110 0.000 1.123 72 D CA 0.454 54.383 54.000 -0.120 0.000 0.719 72 D CB -1.220 39.522 40.800 -0.097 0.000 1.045 72 D HN 0.370 nan 8.370 nan 0.000 0.426 73 L N 0.468 121.624 121.223 -0.112 0.000 2.461 73 L HA 0.252 4.592 4.340 -0.000 0.000 0.272 73 L C 1.739 178.583 176.870 -0.044 0.000 1.197 73 L CA 0.598 55.387 54.840 -0.084 0.000 0.836 73 L CB 0.659 42.669 42.059 -0.081 0.000 1.105 73 L HN 0.223 nan 8.230 nan 0.000 0.477 74 T N -2.303 112.238 114.554 -0.022 0.000 2.773 74 T HA 0.351 4.701 4.350 -0.000 0.000 0.278 74 T C 1.011 175.716 174.700 0.009 0.000 1.011 74 T CA -0.225 61.871 62.100 -0.007 0.000 1.014 74 T CB 1.190 70.057 68.868 -0.002 0.000 1.293 74 T HN 0.328 nan 8.240 nan 0.000 0.554 75 V N -1.122 118.797 119.914 0.009 0.000 2.913 75 V HA -0.017 4.103 4.120 -0.000 0.000 0.260 75 V C 1.996 178.111 176.094 0.035 0.000 1.098 75 V CA 1.474 63.785 62.300 0.018 0.000 1.121 75 V CB -1.370 30.457 31.823 0.008 0.000 0.714 75 V HN 0.879 nan 8.190 nan 0.000 0.487 76 E N 0.727 120.950 120.200 0.039 0.000 2.338 76 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 76 E C 1.287 177.946 176.600 0.098 0.000 1.007 76 E CA 1.211 57.646 56.400 0.058 0.000 0.849 76 E CB -0.150 29.584 29.700 0.057 0.000 0.774 76 E HN 0.717 nan 8.360 nan 0.000 0.506 77 D N 0.513 120.978 120.400 0.107 0.000 2.340 77 D HA 0.023 4.663 4.640 -0.000 0.000 0.220 77 D C 0.143 176.588 176.300 0.241 0.000 1.039 77 D CA 0.205 54.319 54.000 0.191 0.000 0.866 77 D CB 0.250 41.128 40.800 0.129 0.000 0.913 77 D HN -0.105 nan 8.370 nan 0.000 0.523 78 S N 0.452 116.241 115.700 0.148 0.000 2.549 78 S HA 0.460 4.930 4.470 -0.000 0.000 0.286 78 S C 0.828 175.506 174.600 0.130 0.000 1.314 78 S CA 0.138 58.423 58.200 0.142 0.000 1.062 78 S CB 1.374 64.620 63.200 0.077 0.000 0.865 78 S HN 0.449 nan 8.310 nan 0.000 0.498 79 G N 1.757 110.647 108.800 0.150 0.000 2.344 79 G HA2 0.399 4.359 3.960 -0.000 0.000 0.282 79 G HA3 0.399 4.359 3.960 -0.000 0.000 0.282 79 G C -1.447 173.492 174.900 0.066 0.000 1.281 79 G CA -0.786 44.329 45.100 0.025 0.000 0.877 79 G HN 0.610 nan 8.290 nan 0.000 0.494 80 T N 0.542 115.068 114.554 -0.046 0.000 2.807 80 T HA 0.653 5.003 4.350 -0.000 0.000 0.279 80 T C -1.510 173.171 174.700 -0.032 0.000 0.993 80 T CA -0.015 62.118 62.100 0.054 0.000 0.970 80 T CB 1.193 70.082 68.868 0.035 0.000 0.950 80 T HN 0.373 nan 8.240 nan 0.000 0.441 81 Y N 1.905 122.296 120.300 0.152 0.000 2.364 81 Y HA 0.609 5.159 4.550 0.000 0.000 0.340 81 Y C 0.745 176.806 175.900 0.268 0.000 0.975 81 Y CA -0.998 57.245 58.100 0.238 0.000 1.089 81 Y CB 1.501 40.111 38.460 0.249 0.000 1.192 81 Y HN 0.302 nan 8.280 nan 0.000 0.454 82 R N 1.975 122.737 120.500 0.435 0.000 2.628 82 R HA 0.638 4.978 4.340 -0.000 0.000 0.288 82 R C -1.243 175.178 176.300 0.202 0.000 0.980 82 R CA -0.819 55.477 56.100 0.328 0.000 0.891 82 R CB 1.756 32.262 30.300 0.343 0.000 1.188 82 R HN 0.878 nan 8.270 nan 0.000 0.450 83 c N 0.449 118.948 118.600 -0.169 0.000 2.364 83 c HA 0.702 5.272 4.570 -0.000 0.000 0.356 83 c C -0.087 173.886 174.090 -0.196 0.000 1.201 83 c CA -0.853 55.079 56.329 -0.662 0.000 2.227 83 c CB 0.799 42.516 42.510 -1.323 0.000 2.387 83 c HN 0.803 nan 8.230 nan 0.000 0.546 84 K N 2.985 123.267 120.400 -0.197 0.000 2.471 84 K HA 0.660 4.980 4.320 -0.000 0.000 0.252 84 K C -2.852 173.695 176.600 -0.088 0.000 0.938 84 K CA -1.168 55.017 56.287 -0.170 0.000 0.796 84 K CB 2.527 34.820 32.500 -0.346 0.000 1.161 84 K HN 0.642 nan 8.250 nan 0.000 0.425 85 P HA 0.278 nan 4.420 nan 0.000 0.283 85 P C -1.621 175.627 177.300 -0.087 0.000 1.278 85 P CA -0.443 62.551 63.100 -0.177 0.000 0.834 85 P CB 1.313 32.927 31.700 -0.143 0.000 1.150 86 E N -0.272 119.862 120.200 -0.109 0.000 2.278 86 E HA 0.464 4.814 4.350 -0.000 0.000 0.272 86 E C -1.692 174.871 176.600 -0.061 0.000 0.890 86 E CA -0.602 55.782 56.400 -0.026 0.000 0.770 86 E CB 1.259 31.012 29.700 0.089 0.000 1.212 86 E HN 0.173 nan 8.360 nan 0.000 0.415 87 S N 4.014 119.703 115.700 -0.017 0.000 2.659 87 S HA 0.496 4.966 4.470 -0.000 0.000 0.312 87 S C -0.904 173.712 174.600 0.027 0.000 1.114 87 S CA -0.707 57.496 58.200 0.005 0.000 1.063 87 S CB 0.511 63.731 63.200 0.035 0.000 0.996 87 S HN 0.480 nan 8.310 nan 0.000 0.478 88 R N 2.800 123.263 120.500 -0.062 0.000 2.540 88 R HA 0.605 4.945 4.340 -0.000 0.000 0.287 88 R C -1.289 174.918 176.300 -0.155 0.000 0.980 88 R CA -0.677 55.263 56.100 -0.267 0.000 0.966 88 R CB 1.292 31.463 30.300 -0.215 0.000 1.106 88 R HN 0.705 nan 8.270 nan 0.000 0.480 89 Y N -2.464 117.812 120.300 -0.040 0.000 2.562 89 Y HA 0.507 5.057 4.550 -0.000 0.000 0.345 89 Y C 0.806 176.696 175.900 -0.017 0.000 1.045 89 Y CA -1.280 56.795 58.100 -0.041 0.000 1.028 89 Y CB 0.931 39.348 38.460 -0.073 0.000 1.297 89 Y HN 0.606 nan 8.280 nan 0.000 0.463 90 G N 0.773 109.647 108.800 0.122 0.000 2.404 90 G HA2 0.157 4.117 3.960 -0.000 0.000 0.214 90 G HA3 0.157 4.117 3.960 -0.000 0.000 0.214 90 G C 0.221 175.201 174.900 0.132 0.000 1.189 90 G CA 0.773 45.916 45.100 0.070 0.000 0.789 90 G HN 0.818 nan 8.290 nan 0.000 0.533 91 S N -1.809 114.005 115.700 0.191 0.000 2.689 91 S HA 0.556 5.026 4.470 -0.000 0.000 0.306 91 S C -0.838 173.939 174.600 0.295 0.000 1.104 91 S CA -0.982 57.345 58.200 0.211 0.000 0.973 91 S CB 1.545 64.822 63.200 0.128 0.000 1.121 91 S HN 0.233 nan 8.310 nan 0.000 0.523 92 Y N 1.610 121.981 120.300 0.118 0.000 2.569 92 Y HA 0.314 4.864 4.550 0.000 0.000 0.332 92 Y C -0.196 175.576 175.900 -0.212 0.000 1.120 92 Y CA 0.477 58.576 58.100 -0.001 0.000 1.416 92 Y CB 0.387 38.856 38.460 0.014 0.000 1.210 92 Y HN 0.742 nan 8.280 nan 0.000 0.528 93 D N 5.250 124.987 120.400 -1.105 0.000 2.462 93 D HA 0.314 4.954 4.640 -0.000 0.000 0.245 93 D C 0.507 176.139 176.300 -1.113 0.000 1.122 93 D CA 0.148 53.637 54.000 -0.850 0.000 0.864 93 D CB 1.590 41.995 40.800 -0.657 0.000 1.098 93 D HN 0.780 nan 8.370 nan 0.000 0.541 94 A N 4.273 126.655 122.820 -0.731 0.000 1.948 94 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 94 A C 1.865 179.266 177.584 -0.305 0.000 1.177 94 A CA 1.242 53.022 52.037 -0.427 0.000 0.636 94 A CB -0.223 18.764 19.000 -0.022 0.000 0.815 94 A HN 0.615 nan 8.150 nan 0.000 0.449 95 E N -0.486 119.559 120.200 -0.258 0.000 2.058 95 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 95 E C 2.177 178.667 176.600 -0.184 0.000 0.997 95 E CA 1.648 57.945 56.400 -0.172 0.000 0.801 95 E CB -0.523 29.096 29.700 -0.135 0.000 0.746 95 E HN 0.681 nan 8.360 nan 0.000 0.450 96 c N 0.316 118.745 118.600 -0.285 0.000 2.464 96 c HA 0.105 4.675 4.570 -0.000 0.000 0.278 96 c C 2.749 176.786 174.090 -0.089 0.000 1.375 96 c CA 0.319 56.547 56.329 -0.170 0.000 1.761 96 c CB -0.877 41.563 42.510 -0.117 0.000 1.944 96 c HN 0.447 nan 8.230 nan 0.000 0.509 97 A N 1.106 123.772 122.820 -0.257 0.000 1.873 97 A HA 0.085 4.405 4.320 -0.000 0.000 0.215 97 A C 2.404 179.986 177.584 -0.004 0.000 1.186 97 A CA 1.965 53.973 52.037 -0.049 0.000 0.616 97 A CB -1.011 17.915 19.000 -0.123 0.000 0.823 97 A HN 0.524 nan 8.150 nan 0.000 0.442 98 A N -0.287 122.506 122.820 -0.045 0.000 1.884 98 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 98 A C 2.132 179.718 177.584 0.004 0.000 1.197 98 A CA 1.981 54.013 52.037 -0.008 0.000 0.637 98 A CB -0.911 18.077 19.000 -0.021 0.000 0.827 98 A HN 0.650 nan 8.150 nan 0.000 0.450 99 L N 0.603 121.821 121.223 -0.008 0.000 2.137 99 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 99 L C 1.898 178.766 176.870 -0.003 0.000 1.085 99 L CA 2.073 56.912 54.840 -0.002 0.000 0.760 99 L CB -0.554 41.501 42.059 -0.007 0.000 0.893 99 L HN 0.462 nan 8.230 nan 0.000 0.434 100 N N -0.643 118.066 118.700 0.015 0.000 2.550 100 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 100 N C 0.380 175.878 175.510 -0.021 0.000 1.110 100 N CA 0.833 53.884 53.050 0.001 0.000 0.912 100 N CB -0.043 38.465 38.487 0.034 0.000 0.968 100 N HN 0.432 nan 8.380 nan 0.000 0.448 101 D N 0.702 121.108 120.400 0.009 0.000 2.328 101 D HA 0.072 4.712 4.640 -0.000 0.000 0.221 101 D C -0.024 176.313 176.300 0.062 0.000 1.072 101 D CA 0.444 54.467 54.000 0.039 0.000 0.850 101 D CB 0.269 41.109 40.800 0.067 0.000 0.922 101 D HN 0.243 nan 8.370 nan 0.000 0.516 102 Q N 0.025 119.825 119.800 0.001 0.000 2.307 102 Q HA 0.380 4.720 4.340 -0.000 0.000 0.262 102 Q C -0.930 175.071 176.000 0.001 0.000 0.961 102 Q CA -0.638 55.202 55.803 0.062 0.000 0.882 102 Q CB 1.579 30.347 28.738 0.050 0.000 1.264 102 Q HN 0.071 nan 8.270 nan 0.000 0.446 103 Y N -0.129 120.200 120.300 0.049 0.000 2.453 103 Y HA 0.505 5.055 4.550 0.000 0.000 0.326 103 Y C 1.077 176.998 175.900 0.036 0.000 1.186 103 Y CA -0.656 57.478 58.100 0.057 0.000 1.200 103 Y CB 1.017 39.518 38.460 0.067 0.000 1.247 103 Y HN 0.717 nan 8.280 nan 0.000 0.482 104 G N 0.113 109.011 108.800 0.165 0.000 2.630 104 G HA2 0.237 4.197 3.960 -0.000 0.000 0.236 104 G HA3 0.237 4.197 3.960 -0.000 0.000 0.236 104 G C 1.103 176.078 174.900 0.124 0.000 1.248 104 G CA -0.060 45.097 45.100 0.095 0.000 0.844 104 G HN 0.964 nan 8.290 nan 0.000 0.588 105 G N -0.211 108.642 108.800 0.087 0.000 2.485 105 G HA2 0.382 4.342 3.960 -0.000 0.000 0.221 105 G HA3 0.382 4.342 3.960 -0.000 0.000 0.221 105 G C 1.114 176.066 174.900 0.087 0.000 1.115 105 G CA 1.069 46.215 45.100 0.077 0.000 0.751 105 G HN 2.155 nan 8.290 nan 0.000 0.567 106 G N -2.625 106.244 108.800 0.115 0.000 2.675 106 G HA2 0.256 4.216 3.960 -0.000 0.000 0.686 106 G HA3 0.256 4.216 3.960 -0.000 0.000 0.686 106 G C -0.609 174.378 174.900 0.144 0.000 1.215 106 G CA -0.337 44.850 45.100 0.144 0.000 0.777 106 G HN 0.781 nan 8.290 nan 0.000 0.638 107 T N 0.573 115.243 114.554 0.195 0.000 2.879 107 T HA 0.575 4.925 4.350 -0.000 0.000 0.290 107 T C 0.106 174.926 174.700 0.200 0.000 0.993 107 T CA -0.503 61.698 62.100 0.170 0.000 0.975 107 T CB 1.965 70.928 68.868 0.158 0.000 0.981 107 T HN 1.059 nan 8.240 nan 0.000 0.439 108 V N 3.767 123.762 119.914 0.135 0.000 2.432 108 V HA 0.482 4.602 4.120 -0.000 0.000 0.275 108 V C -0.083 176.086 176.094 0.125 0.000 1.043 108 V CA -0.552 61.825 62.300 0.128 0.000 0.925 108 V CB 1.350 33.220 31.823 0.079 0.000 0.985 108 V HN 0.695 nan 8.190 nan 0.000 0.466 109 V N 4.130 124.142 119.914 0.164 0.000 2.487 109 V HA 0.486 4.606 4.120 -0.000 0.000 0.298 109 V C 0.050 176.208 176.094 0.106 0.000 1.028 109 V CA -0.266 62.114 62.300 0.133 0.000 0.860 109 V CB 2.285 34.224 31.823 0.193 0.000 0.991 109 V HN 0.936 nan 8.190 nan 0.000 0.427 110 T N 4.439 119.030 114.554 0.061 0.000 2.809 110 T HA 0.489 4.839 4.350 -0.000 0.000 0.284 110 T C -0.434 174.283 174.700 0.029 0.000 0.992 110 T CA -0.334 61.793 62.100 0.045 0.000 0.957 110 T CB 1.456 70.344 68.868 0.032 0.000 0.942 110 T HN 0.333 nan 8.240 nan 0.000 0.439 111 V N 4.482 124.414 119.914 0.029 0.000 2.333 111 V HA 0.352 4.472 4.120 -0.000 0.000 0.274 111 V C 0.370 176.466 176.094 0.002 0.000 1.028 111 V CA -1.068 61.239 62.300 0.013 0.000 0.851 111 V CB 0.798 32.628 31.823 0.012 0.000 1.000 111 V HN 0.702 nan 8.190 nan 0.000 0.456 112 N N 3.598 122.296 118.700 -0.004 0.000 2.470 112 N HA 0.439 5.179 4.740 -0.000 0.000 0.268 112 N C 0.056 175.548 175.510 -0.031 0.000 1.136 112 N CA 0.012 53.047 53.050 -0.024 0.000 0.961 112 N CB 1.484 39.949 38.487 -0.036 0.000 1.067 112 N HN 0.852 nan 8.380 nan 0.000 0.468 113 A N 2.439 125.232 122.820 -0.044 0.000 2.838 113 A HA 0.683 5.003 4.320 -0.000 0.000 0.337 113 A C -0.255 177.281 177.584 -0.081 0.000 1.383 113 A CA -0.631 51.374 52.037 -0.054 0.000 0.985 113 A CB -0.296 18.678 19.000 -0.043 0.000 1.157 113 A HN 0.666 nan 8.150 nan 0.000 0.497 114 A N 1.328 124.080 122.820 -0.113 0.000 2.325 114 A HA 0.810 5.130 4.320 -0.000 0.000 0.333 114 A C 0.571 178.107 177.584 -0.080 0.000 1.155 114 A CA -0.060 51.873 52.037 -0.173 0.000 0.814 114 A CB 0.745 19.465 19.000 -0.467 0.000 1.206 114 A HN 1.849 nan 8.150 nan 0.000 0.482 115 A N 1.104 123.875 122.820 -0.082 0.000 2.520 115 A HA 0.476 4.796 4.320 -0.000 0.000 0.245 115 A C 0.478 178.048 177.584 -0.023 0.000 1.072 115 A CA 0.805 52.708 52.037 -0.222 0.000 0.761 115 A CB -0.936 17.856 19.000 -0.347 0.000 1.004 115 A HN 1.684 nan 8.150 nan 0.000 0.499 116 H N -1.154 118.016 119.070 0.166 0.000 3.109 116 H HA -0.163 4.393 4.556 -0.000 0.000 0.245 116 H C -0.630 174.743 175.328 0.074 0.000 1.187 116 H CA 1.432 57.554 56.048 0.124 0.000 1.136 116 H CB -2.320 27.485 29.762 0.072 0.000 1.243 116 H HN 0.863 nan 8.280 nan 0.000 0.328 117 H N -0.328 118.789 119.070 0.079 0.000 2.551 117 H HA 0.571 5.127 4.556 -0.000 0.000 0.321 117 H C 0.355 175.689 175.328 0.010 0.000 1.028 117 H CA -0.403 55.680 56.048 0.058 0.000 1.215 117 H CB 0.846 30.625 29.762 0.028 0.000 1.414 117 H HN 0.337 nan 8.280 nan 0.000 0.480 118 H N 0.146 119.208 119.070 -0.012 0.000 3.779 118 H HA 0.390 4.946 4.556 -0.000 0.000 0.320 118 H C 0.066 175.379 175.328 -0.026 0.000 1.666 118 H CA -0.564 55.396 56.048 -0.146 0.000 1.439 118 H CB 0.923 30.510 29.762 -0.290 0.000 1.281 118 H HN 0.680 nan 8.280 nan 0.000 0.809 119 H N 0.000 119.193 119.070 0.205 0.000 2.539 119 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 119 H CA 0.000 56.105 56.048 0.095 0.000 1.023 119 H CB 0.000 29.815 29.762 0.088 0.000 1.292 119 H HN 0.000 nan 8.280 nan 0.000 0.496