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 1sax_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKTYEISSAE WEVMNIIWMK KYASANNIIE EIQMQKDWSP KTIRTLITRL DATA SEQUENCE YKKGFIDRKK DNKIFQYYSL VEESDIKYKT SKNFINKVYK GGFNSLVLNF DATA SEQUENCE VEKEDLSQDE IEELRNILNK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.446 175.510 -0.107 0.000 1.280 3 N CA 0.000 53.008 53.050 -0.070 0.000 0.885 3 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 4 K N 1.600 121.907 120.400 -0.154 0.000 2.383 4 K HA 0.384 4.704 4.320 0.000 0.000 0.286 4 K C -0.284 176.122 176.600 -0.324 0.000 1.051 4 K CA 0.395 56.510 56.287 -0.286 0.000 0.974 4 K CB 0.230 32.490 32.500 -0.399 0.000 0.968 4 K HN 0.049 nan 8.250 nan 0.000 0.475 5 T N 3.663 118.031 114.554 -0.309 0.000 2.829 5 T HA 0.452 4.802 4.350 0.000 0.000 0.280 5 T C -0.557 173.989 174.700 -0.257 0.000 0.999 5 T CA -0.459 61.516 62.100 -0.208 0.000 0.983 5 T CB 0.572 69.399 68.868 -0.068 0.000 0.968 5 T HN 0.223 nan 8.240 nan 0.000 0.446 6 Y N 0.811 121.129 120.300 0.030 0.000 2.568 6 Y HA 0.558 5.108 4.550 0.000 0.000 0.327 6 Y C 0.831 176.886 175.900 0.257 0.000 1.163 6 Y CA -1.125 57.042 58.100 0.113 0.000 1.219 6 Y CB 1.159 39.680 38.460 0.101 0.000 1.308 6 Y HN 0.553 nan 8.280 nan 0.000 0.503 7 E N 0.529 120.984 120.200 0.425 0.000 2.249 7 E HA 0.507 4.857 4.350 0.000 0.000 0.263 7 E C -1.338 175.280 176.600 0.030 0.000 0.950 7 E CA -0.830 55.727 56.400 0.262 0.000 0.827 7 E CB 1.603 31.408 29.700 0.175 0.000 1.220 7 E HN 0.482 nan 8.360 nan 0.000 0.411 8 I N 2.603 123.007 120.570 -0.277 0.000 2.304 8 I HA 0.074 4.244 4.170 0.000 0.000 0.291 8 I C 0.739 176.695 176.117 -0.269 0.000 1.018 8 I CA -0.272 60.638 61.300 -0.650 0.000 1.260 8 I CB 1.197 38.383 38.000 -1.355 0.000 1.390 8 I HN 0.431 nan 8.210 nan 0.000 0.475 9 S N 3.955 119.551 115.700 -0.175 0.000 2.617 9 S HA 0.181 4.651 4.470 0.000 0.000 0.259 9 S C 1.181 175.855 174.600 0.124 0.000 1.301 9 S CA -0.470 57.732 58.200 0.002 0.000 0.984 9 S CB 1.364 64.549 63.200 -0.025 0.000 0.954 9 S HN 0.599 nan 8.310 nan 0.000 0.572 10 S N 1.241 117.047 115.700 0.178 0.000 2.353 10 S HA -0.085 4.385 4.470 0.000 0.000 0.222 10 S C 2.331 177.063 174.600 0.220 0.000 1.035 10 S CA 1.289 59.638 58.200 0.248 0.000 1.025 10 S CB -1.297 61.987 63.200 0.140 0.000 0.902 10 S HN 0.949 nan 8.310 nan 0.000 0.440 11 A N 1.264 124.127 122.820 0.072 0.000 1.978 11 A HA -0.172 4.148 4.320 0.000 0.000 0.220 11 A C 1.966 179.629 177.584 0.132 0.000 1.170 11 A CA 1.658 53.712 52.037 0.029 0.000 0.636 11 A CB -0.579 18.243 19.000 -0.297 0.000 0.810 11 A HN 0.562 nan 8.150 nan 0.000 0.448 12 E N -1.538 118.668 120.200 0.010 0.000 2.204 12 E HA -0.197 4.153 4.350 0.000 0.000 0.194 12 E C 1.496 178.025 176.600 -0.117 0.000 0.989 12 E CA 0.959 57.292 56.400 -0.112 0.000 0.824 12 E CB -0.210 29.319 29.700 -0.286 0.000 0.756 12 E HN 0.868 nan 8.360 nan 0.000 0.477 13 W N 1.044 122.337 121.300 -0.011 0.000 2.468 13 W HA -0.139 4.521 4.660 0.000 0.000 0.262 13 W C 2.224 178.771 176.519 0.047 0.000 1.241 13 W CA 0.786 58.137 57.345 0.011 0.000 1.232 13 W CB 0.124 29.612 29.460 0.047 0.000 1.124 13 W HN 0.127 nan 8.180 nan 0.000 0.597 14 E N 0.241 120.616 120.200 0.293 0.000 2.047 14 E HA -0.173 4.177 4.350 0.000 0.000 0.191 14 E C 1.956 178.605 176.600 0.081 0.000 0.987 14 E CA 1.864 58.380 56.400 0.193 0.000 0.799 14 E CB -0.481 29.361 29.700 0.237 0.000 0.752 14 E HN 0.041 nan 8.360 nan 0.000 0.449 15 V N 0.613 120.553 119.914 0.044 0.000 2.261 15 V HA -0.273 3.847 4.120 0.000 0.000 0.246 15 V C 2.441 178.440 176.094 -0.157 0.000 1.047 15 V CA 1.839 64.102 62.300 -0.061 0.000 1.015 15 V CB -0.586 31.176 31.823 -0.101 0.000 0.642 15 V HN 0.335 nan 8.190 nan 0.000 0.446 16 M N 0.617 120.057 119.600 -0.267 0.000 2.088 16 M HA -0.199 4.281 4.480 0.000 0.000 0.256 16 M C 2.112 178.184 176.300 -0.380 0.000 1.071 16 M CA 1.756 56.716 55.300 -0.567 0.000 1.097 16 M CB -1.817 30.331 32.600 -0.753 0.000 1.315 16 M HN 0.419 nan 8.290 nan 0.000 0.406 17 N N 0.458 119.223 118.700 0.108 0.000 2.069 17 N HA -0.129 4.611 4.740 0.000 0.000 0.191 17 N C 1.697 177.331 175.510 0.206 0.000 1.031 17 N CA 1.282 54.551 53.050 0.365 0.000 0.852 17 N CB -0.420 38.264 38.487 0.328 0.000 1.018 17 N HN 0.263 nan 8.380 nan 0.000 0.423 18 I N 1.657 122.272 120.570 0.076 0.000 2.208 18 I HA -0.194 3.976 4.170 0.000 0.000 0.245 18 I C 2.228 178.379 176.117 0.057 0.000 1.097 18 I CA 0.803 62.133 61.300 0.051 0.000 1.363 18 I CB -1.053 36.946 38.000 -0.001 0.000 1.051 18 I HN 0.110 nan 8.210 nan 0.000 0.413 19 I N -1.288 119.266 120.570 -0.026 0.000 2.493 19 I HA -0.269 3.901 4.170 0.000 0.000 0.254 19 I C 2.385 178.551 176.117 0.081 0.000 1.160 19 I CA 0.858 62.141 61.300 -0.029 0.000 1.445 19 I CB -0.335 37.566 38.000 -0.165 0.000 1.086 19 I HN 0.307 nan 8.210 nan 0.000 0.433 20 W N 0.681 122.043 121.300 0.103 0.000 2.453 20 W HA -0.011 4.649 4.660 0.000 0.000 0.289 20 W C 2.467 179.040 176.519 0.090 0.000 1.215 20 W CA 0.653 58.061 57.345 0.106 0.000 1.297 20 W CB -0.583 28.941 29.460 0.106 0.000 1.113 20 W HN 0.123 nan 8.180 nan 0.000 0.551 21 M N 0.181 119.962 119.600 0.302 0.000 2.077 21 M HA -0.192 4.288 4.480 0.000 0.000 0.261 21 M C 1.923 178.318 176.300 0.158 0.000 1.070 21 M CA 1.741 57.154 55.300 0.189 0.000 1.125 21 M CB -0.639 32.045 32.600 0.140 0.000 1.339 21 M HN -0.193 nan 8.290 nan 0.000 0.409 22 K N -0.116 120.375 120.400 0.151 0.000 2.305 22 K HA -0.039 4.281 4.320 0.000 0.000 0.199 22 K C 0.900 177.609 176.600 0.182 0.000 1.047 22 K CA 0.514 56.885 56.287 0.140 0.000 0.976 22 K CB 0.194 32.764 32.500 0.117 0.000 0.765 22 K HN 0.115 nan 8.250 nan 0.000 0.474 23 K N -1.734 118.795 120.400 0.215 0.000 3.443 23 K HA -0.233 4.088 4.320 0.000 0.000 0.323 23 K C -0.647 176.175 176.600 0.370 0.000 0.757 23 K CA 1.744 58.180 56.287 0.249 0.000 1.417 23 K CB -0.873 31.727 32.500 0.167 0.000 1.338 23 K HN 0.173 nan 8.250 nan 0.000 0.459 24 Y N -1.093 119.285 120.300 0.129 0.000 2.348 24 Y HA 0.630 5.180 4.550 0.000 0.000 0.321 24 Y C -1.423 174.548 175.900 0.119 0.000 1.163 24 Y CA -0.670 57.514 58.100 0.140 0.000 1.070 24 Y CB 1.888 40.407 38.460 0.098 0.000 1.250 24 Y HN 0.141 nan 8.280 nan 0.000 0.425 25 A N 2.636 125.494 122.820 0.063 0.000 2.574 25 A HA 0.753 5.073 4.320 0.000 0.000 0.297 25 A C -0.853 176.759 177.584 0.047 0.000 1.062 25 A CA -0.261 51.807 52.037 0.052 0.000 0.686 25 A CB 1.145 20.188 19.000 0.072 0.000 1.285 25 A HN 0.864 nan 8.150 nan 0.000 0.403 26 S N 0.723 116.453 115.700 0.050 0.000 2.669 26 S HA 0.631 5.101 4.470 0.000 0.000 0.270 26 S C 1.360 176.033 174.600 0.122 0.000 1.225 26 S CA 0.100 58.365 58.200 0.109 0.000 0.991 26 S CB 1.307 64.537 63.200 0.051 0.000 0.987 26 S HN 2.056 nan 8.310 nan 0.000 0.552 27 A N 1.681 124.595 122.820 0.155 0.000 1.883 27 A HA -0.142 4.178 4.320 0.000 0.000 0.217 27 A C 2.076 179.664 177.584 0.006 0.000 1.186 27 A CA 1.912 53.958 52.037 0.015 0.000 0.624 27 A CB -1.465 17.553 19.000 0.030 0.000 0.822 27 A HN 0.831 nan 8.150 nan 0.000 0.444 28 N N 0.570 119.288 118.700 0.029 0.000 2.069 28 N HA -0.156 4.584 4.740 0.000 0.000 0.191 28 N C 1.581 177.098 175.510 0.010 0.000 1.031 28 N CA 1.490 54.550 53.050 0.016 0.000 0.852 28 N CB -0.751 37.746 38.487 0.017 0.000 1.018 28 N HN 0.627 nan 8.380 nan 0.000 0.423 29 N N 0.531 119.241 118.700 0.017 0.000 2.036 29 N HA -0.184 4.556 4.740 0.000 0.000 0.199 29 N C 1.819 177.331 175.510 0.004 0.000 1.036 29 N CA 1.395 54.455 53.050 0.016 0.000 0.870 29 N CB -0.310 38.194 38.487 0.030 0.000 1.055 29 N HN 0.231 nan 8.380 nan 0.000 0.436 30 I N 1.304 121.871 120.570 -0.005 0.000 2.179 30 I HA -0.251 3.919 4.170 0.000 0.000 0.242 30 I C 2.224 178.324 176.117 -0.029 0.000 1.088 30 I CA 1.028 62.313 61.300 -0.026 0.000 1.357 30 I CB -0.243 37.720 38.000 -0.061 0.000 1.051 30 I HN 0.118 nan 8.210 nan 0.000 0.409 31 I N 0.155 120.713 120.570 -0.020 0.000 2.208 31 I HA -0.304 3.866 4.170 0.000 0.000 0.245 31 I C 2.639 178.744 176.117 -0.021 0.000 1.097 31 I CA 1.420 62.713 61.300 -0.012 0.000 1.363 31 I CB -0.499 37.502 38.000 0.002 0.000 1.051 31 I HN 0.288 nan 8.210 nan 0.000 0.413 32 E N 0.675 120.866 120.200 -0.015 0.000 2.051 32 E HA -0.223 4.127 4.350 0.000 0.000 0.192 32 E C 2.133 178.714 176.600 -0.032 0.000 0.991 32 E CA 1.179 57.568 56.400 -0.017 0.000 0.799 32 E CB 0.018 29.714 29.700 -0.007 0.000 0.748 32 E HN 0.431 nan 8.360 nan 0.000 0.449 33 E N 0.470 120.650 120.200 -0.033 0.000 2.051 33 E HA -0.167 4.183 4.350 0.000 0.000 0.192 33 E C 2.302 178.849 176.600 -0.087 0.000 0.991 33 E CA 0.766 57.139 56.400 -0.044 0.000 0.799 33 E CB -0.242 29.441 29.700 -0.028 0.000 0.748 33 E HN 0.367 nan 8.360 nan 0.000 0.449 34 I N 0.736 121.237 120.570 -0.116 0.000 2.226 34 I HA -0.272 3.898 4.170 0.000 0.000 0.245 34 I C 2.506 178.478 176.117 -0.241 0.000 1.100 34 I CA 1.067 62.232 61.300 -0.225 0.000 1.374 34 I CB -0.279 37.568 38.000 -0.256 0.000 1.057 34 I HN 0.084 nan 8.210 nan 0.000 0.413 35 Q N 0.087 119.799 119.800 -0.145 0.000 2.364 35 Q HA -0.121 4.219 4.340 0.000 0.000 0.207 35 Q C 2.243 178.185 176.000 -0.096 0.000 0.970 35 Q CA 0.948 56.684 55.803 -0.113 0.000 0.888 35 Q CB 0.113 28.820 28.738 -0.051 0.000 0.951 35 Q HN 0.527 nan 8.270 nan 0.000 0.469 36 M N -0.384 119.162 119.600 -0.091 0.000 2.062 36 M HA -0.212 4.268 4.480 0.000 0.000 0.259 36 M C 1.826 178.073 176.300 -0.088 0.000 1.076 36 M CA 1.346 56.603 55.300 -0.071 0.000 1.122 36 M CB -0.214 32.354 32.600 -0.054 0.000 1.312 36 M HN 0.162 nan 8.290 nan 0.000 0.412 37 Q N 1.238 120.967 119.800 -0.118 0.000 1.406 37 Q HA 0.018 4.359 4.340 0.000 0.000 0.606 37 Q C 0.547 176.436 176.000 -0.184 0.000 0.922 37 Q CA 1.021 56.743 55.803 -0.135 0.000 0.902 37 Q CB -0.877 27.775 28.738 -0.143 0.000 0.946 37 Q HN 0.377 nan 8.270 nan 0.000 0.350 38 K N 1.881 122.088 120.400 -0.321 0.000 2.336 38 K HA 0.057 4.377 4.320 0.000 0.000 0.262 38 K C -0.284 176.086 176.600 -0.383 0.000 0.992 38 K CA 0.002 56.028 56.287 -0.436 0.000 0.927 38 K CB 0.122 32.066 32.500 -0.928 0.000 0.956 38 K HN 0.212 nan 8.250 nan 0.000 0.495 39 D N 1.606 121.894 120.400 -0.186 0.000 2.479 39 D HA 0.197 4.837 4.640 0.000 0.000 0.247 39 D C -1.296 175.155 176.300 0.251 0.000 1.119 39 D CA -0.433 53.565 54.000 -0.003 0.000 0.922 39 D CB 0.242 41.066 40.800 0.040 0.000 1.014 39 D HN 0.240 nan 8.370 nan 0.000 0.510 40 W N 1.718 123.015 121.300 -0.004 0.000 2.761 40 W HA 0.444 5.104 4.660 -0.000 0.000 0.340 40 W C 0.575 177.088 176.519 -0.011 0.000 1.072 40 W CA -1.450 55.891 57.345 -0.008 0.000 1.215 40 W CB 0.943 30.396 29.460 -0.012 0.000 1.420 40 W HN 0.091 nan 8.180 nan 0.000 0.519 41 S N 2.201 118.025 115.700 0.206 0.000 2.579 41 S HA 0.149 4.619 4.470 0.000 0.000 0.275 41 S C -1.322 173.342 174.600 0.107 0.000 1.345 41 S CA -0.592 57.675 58.200 0.111 0.000 1.031 41 S CB 0.879 64.114 63.200 0.060 0.000 0.892 41 S HN 0.176 nan 8.310 nan 0.000 0.529 42 P HA 0.097 nan 4.420 nan 0.000 0.225 42 P C 0.883 178.202 177.300 0.031 0.000 1.156 42 P CA 0.616 63.746 63.100 0.049 0.000 0.787 42 P CB 0.152 31.871 31.700 0.031 0.000 0.802 43 K N -0.622 119.792 120.400 0.024 0.000 2.097 43 K HA -0.043 4.277 4.320 0.000 0.000 0.205 43 K C 2.014 178.611 176.600 -0.004 0.000 1.050 43 K CA 1.606 57.897 56.287 0.007 0.000 0.938 43 K CB -1.543 30.960 32.500 0.004 0.000 0.718 43 K HN 0.075 nan 8.250 nan 0.000 0.442 44 T N 1.019 115.574 114.554 0.002 0.000 2.643 44 T HA -0.094 4.256 4.350 0.000 0.000 0.264 44 T C 1.897 176.596 174.700 -0.001 0.000 1.045 44 T CA 1.570 63.655 62.100 -0.024 0.000 1.155 44 T CB -0.322 68.520 68.868 -0.043 0.000 0.863 44 T HN 0.071 nan 8.240 nan 0.000 0.420 45 I N 0.707 121.319 120.570 0.070 0.000 2.163 45 I HA -0.208 3.962 4.170 0.000 0.000 0.243 45 I C 2.785 178.889 176.117 -0.021 0.000 1.085 45 I CA 1.427 62.773 61.300 0.077 0.000 1.347 45 I CB -0.341 37.725 38.000 0.109 0.000 1.044 45 I HN 0.117 nan 8.210 nan 0.000 0.408 46 R N -0.066 120.416 120.500 -0.030 0.000 2.091 46 R HA -0.159 4.181 4.340 0.000 0.000 0.238 46 R C 2.342 178.595 176.300 -0.078 0.000 1.136 46 R CA 2.051 58.111 56.100 -0.067 0.000 0.959 46 R CB -0.750 29.532 30.300 -0.031 0.000 0.856 46 R HN 0.358 nan 8.270 nan 0.000 0.437 47 T N 1.610 116.131 114.554 -0.056 0.000 2.684 47 T HA -0.117 4.233 4.350 0.000 0.000 0.267 47 T C 1.845 176.496 174.700 -0.081 0.000 1.036 47 T CA 1.266 63.330 62.100 -0.060 0.000 1.148 47 T CB -0.175 68.658 68.868 -0.058 0.000 0.863 47 T HN 0.147 nan 8.240 nan 0.000 0.436 48 L N 0.185 121.355 121.223 -0.089 0.000 2.083 48 L HA -0.017 4.323 4.340 0.000 0.000 0.209 48 L C 2.422 179.210 176.870 -0.137 0.000 1.083 48 L CA 1.077 55.854 54.840 -0.105 0.000 0.752 48 L CB -0.685 41.325 42.059 -0.081 0.000 0.899 48 L HN 0.268 nan 8.230 nan 0.000 0.433 49 I N -0.548 119.916 120.570 -0.177 0.000 2.226 49 I HA -0.248 3.922 4.170 0.000 0.000 0.245 49 I C 2.558 178.545 176.117 -0.216 0.000 1.100 49 I CA 1.392 62.514 61.300 -0.298 0.000 1.374 49 I CB -0.612 37.088 38.000 -0.500 0.000 1.057 49 I HN 0.225 nan 8.210 nan 0.000 0.413 50 T N 0.687 115.161 114.554 -0.134 0.000 2.622 50 T HA -0.194 4.156 4.350 0.000 0.000 0.266 50 T C 2.025 176.727 174.700 0.003 0.000 1.047 50 T CA 1.463 63.561 62.100 -0.004 0.000 1.159 50 T CB -0.300 68.565 68.868 -0.005 0.000 0.863 50 T HN 0.286 nan 8.240 nan 0.000 0.422 51 R N 0.532 120.995 120.500 -0.062 0.000 2.103 51 R HA -0.057 4.283 4.340 0.000 0.000 0.242 51 R C 2.501 178.744 176.300 -0.094 0.000 1.142 51 R CA 1.277 57.319 56.100 -0.097 0.000 0.960 51 R CB -0.671 29.567 30.300 -0.104 0.000 0.858 51 R HN 0.364 nan 8.270 nan 0.000 0.439 52 L N -0.743 120.435 121.223 -0.075 0.000 2.141 52 L HA -0.195 4.145 4.340 0.000 0.000 0.209 52 L C 2.365 179.270 176.870 0.058 0.000 1.094 52 L CA 1.161 55.989 54.840 -0.020 0.000 0.763 52 L CB -0.393 41.592 42.059 -0.123 0.000 0.908 52 L HN 0.251 nan 8.230 nan 0.000 0.437 53 Y N 0.790 121.022 120.300 -0.113 0.000 2.163 53 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 53 Y C 2.550 178.375 175.900 -0.124 0.000 1.136 53 Y CA 1.363 59.403 58.100 -0.100 0.000 1.147 53 Y CB 0.150 38.567 38.460 -0.072 0.000 0.987 53 Y HN -0.032 nan 8.280 nan 0.000 0.509 54 K N 0.543 120.757 120.400 -0.311 0.000 2.097 54 K HA -0.136 4.184 4.320 0.000 0.000 0.205 54 K C 1.753 178.096 176.600 -0.427 0.000 1.050 54 K CA 1.443 57.479 56.287 -0.418 0.000 0.938 54 K CB -0.205 32.126 32.500 -0.282 0.000 0.718 54 K HN 0.380 nan 8.250 nan 0.000 0.442 55 K N -0.055 120.092 120.400 -0.420 0.000 2.442 55 K HA -0.044 4.276 4.320 0.000 0.000 0.198 55 K C 0.864 177.231 176.600 -0.388 0.000 1.042 55 K CA 0.645 56.593 56.287 -0.564 0.000 0.958 55 K CB 0.031 32.373 32.500 -0.264 0.000 0.766 55 K HN 0.379 nan 8.250 nan 0.000 0.474 56 G N 0.583 109.195 108.800 -0.313 0.000 2.171 56 G HA2 -0.251 3.709 3.960 0.000 0.000 0.238 56 G HA3 -0.251 3.709 3.960 0.000 0.000 0.238 56 G C 0.336 175.041 174.900 -0.325 0.000 1.039 56 G CA -0.163 44.762 45.100 -0.292 0.000 0.759 56 G HN 0.300 nan 8.290 nan 0.000 0.501 57 F N 0.013 119.909 119.950 -0.089 0.000 2.530 57 F HA 0.399 4.926 4.527 0.000 0.000 0.292 57 F C 1.694 177.450 175.800 -0.073 0.000 1.109 57 F CA 0.886 58.839 58.000 -0.078 0.000 1.450 57 F CB 0.349 39.257 39.000 -0.153 0.000 1.114 57 F HN 0.425 nan 8.300 nan 0.000 0.560 58 I N -3.258 117.373 120.570 0.101 0.000 2.730 58 I HA 0.572 4.742 4.170 0.000 0.000 0.298 58 I C -1.323 174.809 176.117 0.026 0.000 1.089 58 I CA -0.882 60.431 61.300 0.021 0.000 1.041 58 I CB 2.180 40.172 38.000 -0.015 0.000 1.235 58 I HN -0.310 nan 8.210 nan 0.000 0.423 59 D N 2.836 123.075 120.400 -0.269 0.000 2.621 59 D HA 0.688 5.328 4.640 0.000 0.000 0.255 59 D C -1.171 174.595 176.300 -0.891 0.000 1.122 59 D CA -0.451 53.338 54.000 -0.352 0.000 1.096 59 D CB 2.237 42.887 40.800 -0.251 0.000 1.282 59 D HN 0.773 nan 8.370 nan 0.000 0.619 60 R N -0.336 119.769 120.500 -0.659 0.000 2.643 60 R HA 0.738 5.078 4.340 0.000 0.000 0.269 60 R C -1.325 174.905 176.300 -0.117 0.000 1.037 60 R CA -1.020 54.702 56.100 -0.630 0.000 0.894 60 R CB 1.240 30.814 30.300 -1.210 0.000 1.238 60 R HN -0.073 nan 8.270 nan 0.000 0.459 61 K N 0.849 121.314 120.400 0.109 0.000 2.318 61 K HA 0.442 4.762 4.320 0.000 0.000 0.249 61 K C -1.106 175.564 176.600 0.117 0.000 0.942 61 K CA -0.878 55.511 56.287 0.169 0.000 0.808 61 K CB 2.081 34.730 32.500 0.248 0.000 1.189 61 K HN 0.482 nan 8.250 nan 0.000 0.428 62 K N 1.331 121.800 120.400 0.116 0.000 2.249 62 K HA 0.154 4.474 4.320 0.000 0.000 0.280 62 K C -0.931 175.653 176.600 -0.026 0.000 1.033 62 K CA -0.277 56.003 56.287 -0.011 0.000 0.946 62 K CB 0.742 33.163 32.500 -0.133 0.000 1.005 62 K HN 0.499 nan 8.250 nan 0.000 0.469 63 D N 2.579 122.940 120.400 -0.065 0.000 2.391 63 D HA 0.048 4.688 4.640 0.000 0.000 0.245 63 D C -0.749 175.513 176.300 -0.063 0.000 1.069 63 D CA -0.444 53.535 54.000 -0.034 0.000 0.831 63 D CB 0.579 41.372 40.800 -0.011 0.000 1.204 63 D HN 0.704 nan 8.370 nan 0.000 0.503 64 N N 3.607 122.280 118.700 -0.046 0.000 2.770 64 N HA -0.339 4.401 4.740 0.000 0.000 0.283 64 N C -0.353 175.098 175.510 -0.098 0.000 1.009 64 N CA 0.712 53.727 53.050 -0.058 0.000 0.828 64 N CB -0.668 37.797 38.487 -0.037 0.000 0.939 64 N HN 0.679 nan 8.380 nan 0.000 0.580 65 K N -2.312 118.007 120.400 -0.136 0.000 3.495 65 K HA -0.214 4.106 4.320 0.000 0.000 0.315 65 K C -0.070 176.344 176.600 -0.310 0.000 1.301 65 K CA 1.605 57.768 56.287 -0.205 0.000 0.985 65 K CB -1.041 31.370 32.500 -0.147 0.000 1.244 65 K HN 0.634 nan 8.250 nan 0.000 0.433 66 I N 1.095 121.511 120.570 -0.256 0.000 2.377 66 I HA 0.270 4.440 4.170 0.000 0.000 0.293 66 I C 0.374 176.336 176.117 -0.258 0.000 0.987 66 I CA -0.771 60.374 61.300 -0.258 0.000 1.185 66 I CB 0.784 38.712 38.000 -0.121 0.000 1.341 66 I HN -0.097 nan 8.210 nan 0.000 0.455 67 F N 4.918 124.766 119.950 -0.171 0.000 2.495 67 F HA 0.152 4.679 4.527 0.000 0.000 0.365 67 F C 0.514 176.074 175.800 -0.400 0.000 1.090 67 F CA -0.537 57.252 58.000 -0.351 0.000 1.235 67 F CB 0.620 39.314 39.000 -0.509 0.000 1.119 67 F HN 0.345 nan 8.300 nan 0.000 0.562 68 Q N 4.966 124.609 119.800 -0.261 0.000 2.372 68 Q HA 0.265 4.605 4.340 0.000 0.000 0.259 68 Q C -1.222 174.516 176.000 -0.437 0.000 0.993 68 Q CA -0.566 54.997 55.803 -0.400 0.000 0.854 68 Q CB 1.240 29.534 28.738 -0.740 0.000 1.231 68 Q HN 0.530 nan 8.270 nan 0.000 0.462 69 Y N 2.539 122.710 120.300 -0.215 0.000 2.310 69 Y HA 0.407 4.957 4.550 0.000 0.000 0.326 69 Y C -0.014 175.851 175.900 -0.058 0.000 1.151 69 Y CA -0.600 57.350 58.100 -0.251 0.000 1.195 69 Y CB 0.872 39.182 38.460 -0.249 0.000 1.210 69 Y HN 0.449 nan 8.280 nan 0.000 0.483 70 Y N -1.390 118.994 120.300 0.140 0.000 2.562 70 Y HA 0.602 5.152 4.550 0.000 0.000 0.345 70 Y C -0.388 175.583 175.900 0.118 0.000 1.045 70 Y CA -1.679 56.523 58.100 0.170 0.000 1.028 70 Y CB 0.974 39.602 38.460 0.280 0.000 1.297 70 Y HN 0.488 nan 8.280 nan 0.000 0.463 71 S N 1.420 117.262 115.700 0.237 0.000 2.572 71 S HA 0.286 4.756 4.470 0.000 0.000 0.279 71 S C 0.110 174.892 174.600 0.303 0.000 1.341 71 S CA -0.381 57.909 58.200 0.150 0.000 1.043 71 S CB 0.314 63.552 63.200 0.064 0.000 0.887 71 S HN 0.798 nan 8.310 nan 0.000 0.516 72 L N 3.694 125.057 121.223 0.234 0.000 2.766 72 L HA 0.299 4.639 4.340 0.000 0.000 0.242 72 L C -0.237 176.771 176.870 0.229 0.000 1.136 72 L CA -0.267 54.710 54.840 0.229 0.000 0.933 72 L CB 0.814 42.958 42.059 0.141 0.000 1.241 72 L HN 0.615 nan 8.230 nan 0.000 0.522 73 V N -3.790 116.311 119.914 0.313 0.000 2.628 73 V HA 0.424 4.544 4.120 0.000 0.000 0.306 73 V C -0.133 176.214 176.094 0.422 0.000 1.045 73 V CA -0.897 61.608 62.300 0.343 0.000 0.905 73 V CB 1.811 33.887 31.823 0.421 0.000 0.997 73 V HN 0.034 nan 8.190 nan 0.000 0.436 74 E N 2.297 122.664 120.200 0.279 0.000 2.299 74 E HA 0.068 4.418 4.350 0.000 0.000 0.272 74 E C 0.779 177.432 176.600 0.089 0.000 1.043 74 E CA 0.207 56.717 56.400 0.183 0.000 0.895 74 E CB 1.248 31.008 29.700 0.100 0.000 1.011 74 E HN 0.936 nan 8.360 nan 0.000 0.432 75 E N 2.296 122.375 120.200 -0.202 0.000 2.086 75 E HA -0.299 4.051 4.350 0.000 0.000 0.205 75 E C 1.711 178.091 176.600 -0.367 0.000 1.027 75 E CA 2.264 58.166 56.400 -0.830 0.000 0.830 75 E CB 0.121 28.971 29.700 -1.417 0.000 0.751 75 E HN 0.548 nan 8.360 nan 0.000 0.456 76 S N 0.366 115.935 115.700 -0.218 0.000 2.402 76 S HA -0.156 4.314 4.470 0.000 0.000 0.229 76 S C 1.558 176.170 174.600 0.020 0.000 1.021 76 S CA 1.248 59.382 58.200 -0.110 0.000 0.974 76 S CB -0.174 62.961 63.200 -0.109 0.000 0.800 76 S HN 0.245 nan 8.310 nan 0.000 0.484 77 D N 1.571 122.009 120.400 0.065 0.000 2.097 77 D HA 0.034 4.674 4.640 0.000 0.000 0.197 77 D C 1.901 178.340 176.300 0.231 0.000 0.984 77 D CA 0.977 55.081 54.000 0.173 0.000 0.826 77 D CB -0.338 40.553 40.800 0.151 0.000 0.973 77 D HN 0.403 nan 8.370 nan 0.000 0.460 78 I N 1.010 121.718 120.570 0.229 0.000 2.286 78 I HA -0.239 3.931 4.170 0.000 0.000 0.248 78 I C 2.126 178.460 176.117 0.361 0.000 1.115 78 I CA 1.234 62.728 61.300 0.324 0.000 1.392 78 I CB 0.164 38.423 38.000 0.433 0.000 1.065 78 I HN -0.109 nan 8.210 nan 0.000 0.418 79 K N -0.594 119.969 120.400 0.272 0.000 2.097 79 K HA -0.229 4.091 4.320 0.000 0.000 0.205 79 K C 2.133 178.822 176.600 0.148 0.000 1.050 79 K CA 1.599 57.991 56.287 0.175 0.000 0.938 79 K CB -0.411 32.108 32.500 0.031 0.000 0.718 79 K HN 0.348 nan 8.250 nan 0.000 0.442 80 Y N 2.530 122.852 120.300 0.036 0.000 2.163 80 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 80 Y C 2.315 178.251 175.900 0.059 0.000 1.136 80 Y CA 1.461 59.571 58.100 0.017 0.000 1.147 80 Y CB -0.183 38.271 38.460 -0.009 0.000 0.987 80 Y HN -0.151 nan 8.280 nan 0.000 0.509 81 K N -0.402 119.951 120.400 -0.079 0.000 2.032 81 K HA -0.186 4.134 4.320 0.000 0.000 0.209 81 K C 1.878 178.467 176.600 -0.019 0.000 1.048 81 K CA 2.189 58.399 56.287 -0.129 0.000 0.927 81 K CB -0.484 32.048 32.500 0.054 0.000 0.712 81 K HN 0.408 nan 8.250 nan 0.000 0.441 82 T N 0.767 115.390 114.554 0.115 0.000 2.684 82 T HA -0.100 4.250 4.350 0.000 0.000 0.267 82 T C 2.045 176.807 174.700 0.104 0.000 1.036 82 T CA 1.888 64.085 62.100 0.162 0.000 1.148 82 T CB -0.220 68.805 68.868 0.263 0.000 0.863 82 T HN 0.292 nan 8.240 nan 0.000 0.436 83 S N 0.853 116.583 115.700 0.050 0.000 2.383 83 S HA -0.022 4.448 4.470 0.000 0.000 0.227 83 S C 1.992 176.664 174.600 0.119 0.000 1.026 83 S CA 0.838 59.095 58.200 0.096 0.000 0.981 83 S CB -0.179 63.063 63.200 0.071 0.000 0.818 83 S HN 0.433 nan 8.310 nan 0.000 0.472 84 K N 1.402 121.776 120.400 -0.044 0.000 2.063 84 K HA -0.067 4.253 4.320 0.000 0.000 0.208 84 K C 2.016 178.626 176.600 0.017 0.000 1.048 84 K CA 1.053 57.290 56.287 -0.084 0.000 0.928 84 K CB -0.115 32.189 32.500 -0.326 0.000 0.713 84 K HN 0.198 nan 8.250 nan 0.000 0.442 85 N N 0.050 118.777 118.700 0.045 0.000 2.142 85 N HA -0.164 4.576 4.740 0.000 0.000 0.186 85 N C 1.684 177.269 175.510 0.125 0.000 1.023 85 N CA 1.107 54.206 53.050 0.081 0.000 0.852 85 N CB -0.168 38.383 38.487 0.107 0.000 0.998 85 N HN 0.128 nan 8.380 nan 0.000 0.424 86 F N 1.909 121.889 119.950 0.050 0.000 2.084 86 F HA -0.009 4.518 4.527 0.000 0.000 0.296 86 F C 2.222 178.089 175.800 0.113 0.000 1.111 86 F CA 1.084 59.127 58.000 0.071 0.000 1.224 86 F CB -0.400 38.638 39.000 0.063 0.000 0.991 86 F HN -0.087 nan 8.300 nan 0.000 0.471 87 I N 0.730 121.400 120.570 0.167 0.000 2.286 87 I HA -0.343 3.827 4.170 0.000 0.000 0.248 87 I C 1.905 178.061 176.117 0.065 0.000 1.115 87 I CA 1.841 63.234 61.300 0.156 0.000 1.392 87 I CB -0.743 37.406 38.000 0.249 0.000 1.065 87 I HN 0.315 nan 8.210 nan 0.000 0.418 88 N N 0.757 119.475 118.700 0.030 0.000 2.216 88 N HA -0.184 4.556 4.740 0.000 0.000 0.183 88 N C 1.947 177.430 175.510 -0.044 0.000 1.017 88 N CA 0.699 53.757 53.050 0.014 0.000 0.861 88 N CB -0.011 38.488 38.487 0.019 0.000 0.986 88 N HN 0.393 nan 8.380 nan 0.000 0.428 89 K N 1.311 121.649 120.400 -0.102 0.000 2.155 89 K HA -0.036 4.284 4.320 0.000 0.000 0.203 89 K C 1.577 178.046 176.600 -0.219 0.000 1.052 89 K CA 1.062 57.268 56.287 -0.134 0.000 0.948 89 K CB 0.090 32.524 32.500 -0.110 0.000 0.728 89 K HN -0.027 nan 8.250 nan 0.000 0.448 90 V N 0.263 119.959 119.914 -0.363 0.000 2.492 90 V HA -0.014 4.106 4.120 0.000 0.000 0.241 90 V C 0.438 176.262 176.094 -0.451 0.000 1.041 90 V CA 0.598 62.603 62.300 -0.493 0.000 1.057 90 V CB -0.255 31.075 31.823 -0.821 0.000 0.711 90 V HN 0.156 nan 8.190 nan 0.000 0.468 91 Y N 2.221 122.429 120.300 -0.153 0.000 2.385 91 Y HA 0.289 4.839 4.550 -0.000 0.000 0.341 91 Y C 1.481 177.355 175.900 -0.044 0.000 0.965 91 Y CA -1.121 56.937 58.100 -0.070 0.000 1.180 91 Y CB 0.952 39.392 38.460 -0.034 0.000 1.139 91 Y HN 0.071 nan 8.280 nan 0.000 0.502 92 K N 0.782 121.220 120.400 0.064 0.000 2.281 92 K HA -0.087 4.233 4.320 0.000 0.000 0.203 92 K C 1.329 177.974 176.600 0.075 0.000 1.046 92 K CA 1.271 57.585 56.287 0.045 0.000 0.938 92 K CB -0.505 32.005 32.500 0.017 0.000 0.737 92 K HN 0.824 nan 8.250 nan 0.000 0.458 93 G N 0.620 109.491 108.800 0.119 0.000 3.088 93 G HA2 0.350 4.310 3.960 0.000 0.000 0.217 93 G HA3 0.350 4.310 3.960 0.000 0.000 0.217 93 G C 0.681 175.637 174.900 0.094 0.000 1.159 93 G CA 0.162 45.319 45.100 0.095 0.000 0.760 93 G HN 0.689 nan 8.290 nan 0.000 0.550 94 G N 0.001 108.878 108.800 0.128 0.000 2.645 94 G HA2 -0.304 3.656 3.960 0.000 0.000 0.246 94 G HA3 -0.304 3.656 3.960 0.000 0.000 0.246 94 G C 0.688 175.636 174.900 0.079 0.000 1.322 94 G CA 0.118 45.291 45.100 0.122 0.000 0.898 94 G HN 0.494 nan 8.290 nan 0.000 0.573 95 F N 1.770 121.699 119.950 -0.036 0.000 2.048 95 F HA -0.245 4.282 4.527 0.000 0.000 0.296 95 F C 2.615 178.341 175.800 -0.122 0.000 1.109 95 F CA 3.251 61.203 58.000 -0.080 0.000 1.214 95 F CB -0.580 38.400 39.000 -0.033 0.000 0.963 95 F HN 0.487 nan 8.300 nan 0.000 0.491 96 N N -0.698 117.970 118.700 -0.052 0.000 2.244 96 N HA -0.150 4.590 4.740 0.000 0.000 0.183 96 N C 2.053 177.446 175.510 -0.194 0.000 1.016 96 N CA 1.212 54.175 53.050 -0.145 0.000 0.866 96 N CB -0.662 37.825 38.487 -0.001 0.000 0.980 96 N HN 0.250 nan 8.380 nan 0.000 0.430 97 S N 0.211 115.821 115.700 -0.149 0.000 2.382 97 S HA 0.015 4.485 4.470 0.000 0.000 0.228 97 S C 1.682 176.083 174.600 -0.332 0.000 1.027 97 S CA 0.626 58.758 58.200 -0.114 0.000 0.991 97 S CB -0.258 62.963 63.200 0.036 0.000 0.823 97 S HN 0.353 nan 8.310 nan 0.000 0.469 98 L N 0.978 121.772 121.223 -0.715 0.000 2.005 98 L HA -0.046 4.294 4.340 0.000 0.000 0.207 98 L C 2.199 178.784 176.870 -0.474 0.000 1.072 98 L CA 1.312 55.553 54.840 -0.998 0.000 0.744 98 L CB -0.435 41.026 42.059 -0.996 0.000 0.895 98 L HN 0.178 nan 8.230 nan 0.000 0.433 99 V N 0.351 119.919 119.914 -0.577 0.000 2.282 99 V HA -0.339 3.781 4.120 0.000 0.000 0.249 99 V C 2.504 178.503 176.094 -0.158 0.000 1.057 99 V CA 2.038 64.079 62.300 -0.431 0.000 1.032 99 V CB -0.719 30.789 31.823 -0.525 0.000 0.645 99 V HN 0.521 nan 8.190 nan 0.000 0.447 100 L N 0.851 121.993 121.223 -0.134 0.000 2.013 100 L HA -0.237 4.103 4.340 0.000 0.000 0.212 100 L C 2.269 179.156 176.870 0.027 0.000 1.073 100 L CA 2.360 57.178 54.840 -0.038 0.000 0.753 100 L CB -1.170 40.872 42.059 -0.028 0.000 0.890 100 L HN 0.391 nan 8.230 nan 0.000 0.432 101 N N -0.880 117.851 118.700 0.051 0.000 2.091 101 N HA -0.280 4.460 4.740 0.000 0.000 0.193 101 N C 2.013 177.603 175.510 0.133 0.000 1.021 101 N CA 2.108 55.237 53.050 0.131 0.000 0.862 101 N CB -0.256 38.384 38.487 0.255 0.000 1.018 101 N HN 0.479 nan 8.380 nan 0.000 0.429 102 F N 0.539 120.455 119.950 -0.057 0.000 2.146 102 F HA -0.120 4.407 4.527 0.000 0.000 0.298 102 F C 2.503 178.281 175.800 -0.036 0.000 1.096 102 F CA 0.454 58.428 58.000 -0.043 0.000 1.275 102 F CB -0.299 38.659 39.000 -0.070 0.000 1.008 102 F HN -0.150 nan 8.300 nan 0.000 0.480 103 V N 0.810 120.811 119.914 0.146 0.000 2.255 103 V HA -0.332 3.788 4.120 0.000 0.000 0.247 103 V C 2.430 178.544 176.094 0.033 0.000 1.051 103 V CA 2.385 64.725 62.300 0.066 0.000 1.018 103 V CB -0.739 31.104 31.823 0.033 0.000 0.641 103 V HN 0.465 nan 8.190 nan 0.000 0.445 104 E N -0.587 119.629 120.200 0.026 0.000 2.268 104 E HA -0.217 4.133 4.350 0.000 0.000 0.195 104 E C 1.905 178.498 176.600 -0.012 0.000 0.995 104 E CA 0.997 57.402 56.400 0.008 0.000 0.836 104 E CB 0.042 29.750 29.700 0.013 0.000 0.763 104 E HN 0.433 nan 8.360 nan 0.000 0.491 105 K N 0.889 121.268 120.400 -0.035 0.000 2.218 105 K HA 0.114 4.434 4.320 0.000 0.000 0.214 105 K C 0.752 177.302 176.600 -0.083 0.000 1.033 105 K CA 0.201 56.440 56.287 -0.081 0.000 0.949 105 K CB -0.400 32.008 32.500 -0.153 0.000 0.993 105 K HN 0.056 nan 8.250 nan 0.000 0.464 106 E N 1.604 121.740 120.200 -0.107 0.000 2.438 106 E HA -0.047 4.303 4.350 0.000 0.000 0.261 106 E C -0.987 175.609 176.600 -0.007 0.000 1.103 106 E CA 0.526 56.892 56.400 -0.056 0.000 0.959 106 E CB 0.481 30.177 29.700 -0.006 0.000 0.958 106 E HN 0.032 nan 8.360 nan 0.000 0.447 107 D N 3.097 123.498 120.400 0.000 0.000 2.575 107 D HA 0.306 4.946 4.640 0.000 0.000 0.250 107 D C -1.127 175.182 176.300 0.015 0.000 1.279 107 D CA -0.410 53.595 54.000 0.008 0.000 0.925 107 D CB 1.185 41.985 40.800 -0.000 0.000 1.261 107 D HN 0.130 nan 8.370 nan 0.000 0.567 108 L N 0.978 122.215 121.223 0.022 0.000 2.327 108 L HA 0.402 4.742 4.340 0.000 0.000 0.258 108 L C 0.526 177.405 176.870 0.016 0.000 1.024 108 L CA -0.520 54.332 54.840 0.021 0.000 0.825 108 L CB 1.903 43.979 42.059 0.029 0.000 1.386 108 L HN 0.368 nan 8.230 nan 0.000 0.417 109 S N 0.042 115.749 115.700 0.013 0.000 2.592 109 S HA -0.017 4.453 4.470 0.000 0.000 0.256 109 S C 0.789 175.395 174.600 0.009 0.000 1.369 109 S CA 0.388 58.593 58.200 0.009 0.000 0.984 109 S CB -0.043 63.161 63.200 0.008 0.000 0.919 109 S HN 0.657 nan 8.310 nan 0.000 0.576 110 Q N -0.044 119.760 119.800 0.007 0.000 2.439 110 Q HA -0.103 4.237 4.340 0.000 0.000 0.211 110 Q C 0.587 176.590 176.000 0.005 0.000 0.978 110 Q CA 1.531 57.337 55.803 0.006 0.000 0.897 110 Q CB -0.588 28.153 28.738 0.004 0.000 0.956 110 Q HN 0.731 nan 8.270 nan 0.000 0.483 111 D N 1.318 121.721 120.400 0.006 0.000 2.084 111 D HA -0.145 4.495 4.640 0.000 0.000 0.196 111 D C 1.789 178.093 176.300 0.006 0.000 0.985 111 D CA 1.103 55.106 54.000 0.005 0.000 0.826 111 D CB -0.100 40.703 40.800 0.005 0.000 0.978 111 D HN 0.210 nan 8.370 nan 0.000 0.456 112 E N 0.402 120.608 120.200 0.009 0.000 2.028 112 E HA -0.088 4.262 4.350 0.000 0.000 0.191 112 E C 2.399 179.004 176.600 0.009 0.000 0.988 112 E CA 0.324 56.730 56.400 0.010 0.000 0.799 112 E CB -0.249 29.461 29.700 0.017 0.000 0.755 112 E HN 0.280 nan 8.360 nan 0.000 0.447 113 I N 1.377 121.953 120.570 0.010 0.000 2.236 113 I HA -0.287 3.883 4.170 0.000 0.000 0.249 113 I C 2.450 178.570 176.117 0.005 0.000 1.102 113 I CA 1.269 62.574 61.300 0.008 0.000 1.365 113 I CB -0.262 37.743 38.000 0.009 0.000 1.051 113 I HN 0.157 nan 8.210 nan 0.000 0.420 114 E N 0.492 120.695 120.200 0.004 0.000 2.072 114 E HA -0.186 4.164 4.350 0.000 0.000 0.190 114 E C 2.018 178.618 176.600 0.001 0.000 0.982 114 E CA 0.864 57.265 56.400 0.003 0.000 0.803 114 E CB -0.008 29.693 29.700 0.002 0.000 0.755 114 E HN 0.497 nan 8.360 nan 0.000 0.453 115 E N 0.659 120.860 120.200 0.001 0.000 2.049 115 E HA -0.212 4.138 4.350 0.000 0.000 0.198 115 E C 2.405 179.004 176.600 -0.001 0.000 1.007 115 E CA 0.996 57.395 56.400 -0.000 0.000 0.809 115 E CB -0.265 29.435 29.700 -0.000 0.000 0.749 115 E HN 0.259 nan 8.360 nan 0.000 0.450 116 L N 0.303 121.526 121.223 -0.001 0.000 1.989 116 L HA -0.210 4.130 4.340 0.000 0.000 0.211 116 L C 2.825 179.697 176.870 0.003 0.000 1.071 116 L CA 1.282 56.122 54.840 0.000 0.000 0.749 116 L CB -0.533 41.524 42.059 -0.003 0.000 0.890 116 L HN 0.081 nan 8.230 nan 0.000 0.431 117 R N 0.333 120.834 120.500 0.003 0.000 2.139 117 R HA -0.188 4.152 4.340 0.000 0.000 0.243 117 R C 1.984 178.285 176.300 0.001 0.000 1.145 117 R CA 1.904 58.006 56.100 0.003 0.000 0.976 117 R CB -0.366 29.936 30.300 0.003 0.000 0.866 117 R HN 0.559 nan 8.270 nan 0.000 0.449 118 N N -0.317 118.383 118.700 -0.001 0.000 2.216 118 N HA -0.101 4.639 4.740 0.000 0.000 0.183 118 N C 1.743 177.249 175.510 -0.006 0.000 1.017 118 N CA 0.929 53.977 53.050 -0.004 0.000 0.861 118 N CB 0.010 38.494 38.487 -0.004 0.000 0.986 118 N HN 0.178 nan 8.380 nan 0.000 0.428 119 I N 0.971 121.538 120.570 -0.005 0.000 2.233 119 I HA -0.200 3.970 4.170 0.000 0.000 0.243 119 I C 2.054 178.167 176.117 -0.007 0.000 1.093 119 I CA 0.765 62.060 61.300 -0.009 0.000 1.380 119 I CB -0.215 37.781 38.000 -0.007 0.000 1.067 119 I HN 0.102 nan 8.210 nan 0.000 0.413 120 L N 0.516 121.740 121.223 0.003 0.000 1.989 120 L HA -0.259 4.081 4.340 0.000 0.000 0.211 120 L C 2.414 179.283 176.870 -0.002 0.000 1.071 120 L CA 1.873 56.717 54.840 0.007 0.000 0.749 120 L CB -0.945 41.125 42.059 0.017 0.000 0.890 120 L HN 0.329 nan 8.230 nan 0.000 0.431 121 N N -0.235 118.463 118.700 -0.002 0.000 2.137 121 N HA -0.200 4.540 4.740 0.000 0.000 0.190 121 N C 0.306 175.810 175.510 -0.010 0.000 1.017 121 N CA 1.018 54.065 53.050 -0.005 0.000 0.859 121 N CB 0.228 38.713 38.487 -0.004 0.000 1.002 121 N HN 0.089 nan 8.380 nan 0.000 0.428 122 K N 0.000 120.392 120.400 -0.013 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 122 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543