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 3ota_1_K DATA FIRST_RESID 0 DATA SEQUENCE AXIVGLGTDI AEIERVEKAL ARSGENFARR ILTDSELEQF HASKQQGRFL DATA SEQUENCE AKRFAAKEAA SKALGTGIAQ GVTFHDFTIS HDKLGKPLLI LSGQAAELAS DATA SEQUENCE QLQVENIHLS ISDERHYAXA TVILER 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.592 177.584 0.013 0.000 1.274 0 A CA 0.000 52.045 52.037 0.013 0.000 0.836 0 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 V N 2.341 122.266 119.914 0.020 0.000 3.307 3 V HA 0.685 4.805 4.120 0.000 0.000 0.253 3 V C 0.599 176.700 176.094 0.012 0.000 1.149 3 V CA 1.336 63.644 62.300 0.014 0.000 1.112 3 V CB 0.667 32.498 31.823 0.013 0.000 0.777 3 V HN 0.854 nan 8.190 nan 0.000 0.464 4 G N 0.113 108.922 108.800 0.015 0.000 2.667 4 G HA2 0.578 4.538 3.960 0.000 0.000 0.294 4 G HA3 0.578 4.538 3.960 0.000 0.000 0.294 4 G C -2.297 172.609 174.900 0.009 0.000 1.467 4 G CA -0.258 44.847 45.100 0.009 0.000 0.852 4 G HN 0.580 nan 8.290 nan 0.000 0.521 5 L N 0.717 121.940 121.223 -0.001 0.000 2.431 5 L HA 0.956 5.296 4.340 0.000 0.000 0.266 5 L C -0.054 176.805 176.870 -0.019 0.000 0.978 5 L CA -0.151 54.686 54.840 -0.005 0.000 0.822 5 L CB 2.195 44.250 42.059 -0.006 0.000 1.310 5 L HN 1.171 nan 8.230 nan 0.000 0.409 6 G N 1.160 109.944 108.800 -0.027 0.000 2.667 6 G HA2 0.632 4.592 3.960 0.000 0.000 0.298 6 G HA3 0.632 4.592 3.960 0.000 0.000 0.298 6 G C -1.616 173.258 174.900 -0.042 0.000 1.377 6 G CA -0.402 44.671 45.100 -0.045 0.000 0.964 6 G HN 0.677 nan 8.290 nan 0.000 0.493 7 T N -0.405 114.125 114.554 -0.041 0.000 2.894 7 T HA 0.637 4.987 4.350 0.000 0.000 0.309 7 T C -2.104 172.581 174.700 -0.026 0.000 1.208 7 T CA -0.450 61.633 62.100 -0.029 0.000 1.016 7 T CB 2.284 71.141 68.868 -0.018 0.000 1.192 7 T HN 0.684 nan 8.240 nan 0.000 0.491 8 D N 1.657 122.051 120.400 -0.009 0.000 2.803 8 D HA 0.538 5.179 4.640 0.000 0.000 0.218 8 D C -1.535 174.796 176.300 0.052 0.000 1.245 8 D CA -0.473 53.536 54.000 0.015 0.000 0.821 8 D CB 1.576 42.373 40.800 -0.005 0.000 1.626 8 D HN 0.581 nan 8.370 nan 0.000 0.487 9 I N 2.111 122.728 120.570 0.079 0.000 2.509 9 I HA 0.842 5.012 4.170 0.000 0.000 0.293 9 I C -1.471 174.760 176.117 0.190 0.000 1.020 9 I CA -0.590 60.777 61.300 0.112 0.000 1.088 9 I CB 1.434 39.461 38.000 0.045 0.000 1.267 9 I HN 0.536 nan 8.210 nan 0.000 0.430 10 A N 5.954 128.920 122.820 0.244 0.000 2.371 10 A HA 0.452 4.772 4.320 0.000 0.000 0.311 10 A C -0.900 176.843 177.584 0.265 0.000 1.068 10 A CA -0.605 51.588 52.037 0.260 0.000 0.744 10 A CB 1.323 20.498 19.000 0.293 0.000 1.239 10 A HN 0.775 nan 8.150 nan 0.000 0.435 11 E N 2.548 122.871 120.200 0.205 0.000 2.180 11 E HA 0.285 4.635 4.350 0.000 0.000 0.283 11 E C 0.328 176.924 176.600 -0.007 0.000 1.061 11 E CA -0.323 56.127 56.400 0.083 0.000 0.861 11 E CB 0.346 30.095 29.700 0.082 0.000 1.056 11 E HN 0.616 nan 8.360 nan 0.000 0.407 12 I N 3.939 124.477 120.570 -0.053 0.000 2.286 12 I HA -0.251 3.919 4.170 0.000 0.000 0.248 12 I C 2.275 178.380 176.117 -0.019 0.000 1.115 12 I CA 1.089 62.377 61.300 -0.019 0.000 1.392 12 I CB -0.198 37.784 38.000 -0.031 0.000 1.065 12 I HN 0.687 nan 8.210 nan 0.000 0.418 13 E N 1.272 121.451 120.200 -0.035 0.000 2.153 13 E HA -0.222 4.129 4.350 0.000 0.000 0.194 13 E C 2.326 178.910 176.600 -0.026 0.000 0.988 13 E CA 0.973 57.362 56.400 -0.017 0.000 0.811 13 E CB 0.109 29.806 29.700 -0.005 0.000 0.746 13 E HN 0.391 nan 8.360 nan 0.000 0.466 14 R N -0.162 120.315 120.500 -0.040 0.000 2.092 14 R HA -0.089 4.251 4.340 0.000 0.000 0.231 14 R C 2.402 178.648 176.300 -0.090 0.000 1.119 14 R CA 1.258 57.317 56.100 -0.068 0.000 0.970 14 R CB -0.137 30.119 30.300 -0.074 0.000 0.864 14 R HN 0.134 nan 8.270 nan 0.000 0.440 15 V N 1.324 121.208 119.914 -0.050 0.000 2.358 15 V HA -0.209 3.912 4.120 0.000 0.000 0.246 15 V C 1.976 178.121 176.094 0.085 0.000 1.047 15 V CA 1.756 64.073 62.300 0.029 0.000 1.035 15 V CB -0.415 31.447 31.823 0.065 0.000 0.658 15 V HN 0.334 nan 8.190 nan 0.000 0.452 16 E N 0.060 120.291 120.200 0.052 0.000 2.077 16 E HA -0.229 4.121 4.350 0.000 0.000 0.193 16 E C 2.308 178.928 176.600 0.033 0.000 0.989 16 E CA 1.203 57.639 56.400 0.059 0.000 0.800 16 E CB -0.162 29.559 29.700 0.035 0.000 0.746 16 E HN 0.553 nan 8.360 nan 0.000 0.452 17 K N 0.449 120.844 120.400 -0.008 0.000 2.057 17 K HA -0.121 4.199 4.320 0.000 0.000 0.207 17 K C 2.204 178.771 176.600 -0.055 0.000 1.049 17 K CA 1.077 57.345 56.287 -0.031 0.000 0.931 17 K CB -0.135 32.336 32.500 -0.048 0.000 0.714 17 K HN 0.055 nan 8.250 nan 0.000 0.440 18 A N 1.338 124.088 122.820 -0.116 0.000 1.933 18 A HA -0.122 4.198 4.320 0.000 0.000 0.218 18 A C 2.088 179.652 177.584 -0.034 0.000 1.175 18 A CA 1.188 53.084 52.037 -0.235 0.000 0.628 18 A CB -0.538 18.036 19.000 -0.709 0.000 0.814 18 A HN 0.161 nan 8.150 nan 0.000 0.444 19 L N -0.932 120.373 121.223 0.136 0.000 2.093 19 L HA -0.158 4.183 4.340 0.000 0.000 0.208 19 L C 3.026 179.967 176.870 0.118 0.000 1.085 19 L CA 0.915 55.886 54.840 0.218 0.000 0.755 19 L CB -0.447 41.766 42.059 0.255 0.000 0.904 19 L HN 0.441 nan 8.230 nan 0.000 0.435 20 A N -0.042 122.817 122.820 0.065 0.000 2.015 20 A HA -0.162 4.159 4.320 0.000 0.000 0.219 20 A C 2.349 179.949 177.584 0.026 0.000 1.163 20 A CA 1.316 53.376 52.037 0.038 0.000 0.646 20 A CB -0.291 18.721 19.000 0.019 0.000 0.806 20 A HN 0.364 nan 8.150 nan 0.000 0.448 21 R N -1.574 118.934 120.500 0.013 0.000 2.087 21 R HA 0.145 4.485 4.340 0.000 0.000 0.216 21 R C 1.647 177.958 176.300 0.019 0.000 1.114 21 R CA 1.301 57.401 56.100 0.001 0.000 1.002 21 R CB -0.055 30.227 30.300 -0.031 0.000 0.903 21 R HN 0.392 nan 8.270 nan 0.000 0.445 22 S N -0.585 115.136 115.700 0.036 0.000 2.526 22 S HA 0.221 4.691 4.470 0.000 0.000 0.220 22 S C 0.867 175.541 174.600 0.123 0.000 1.017 22 S CA 0.244 58.483 58.200 0.065 0.000 0.930 22 S CB 1.167 64.396 63.200 0.048 0.000 0.856 22 S HN 0.607 nan 8.310 nan 0.000 0.497 23 G N 2.688 111.579 108.800 0.153 0.000 2.685 23 G HA2 -0.463 3.497 3.960 0.000 0.000 0.329 23 G HA3 -0.463 3.497 3.960 0.000 0.000 0.329 23 G C 0.791 175.807 174.900 0.193 0.000 1.271 23 G CA 1.144 46.351 45.100 0.179 0.000 1.003 23 G HN 0.456 nan 8.290 nan 0.000 0.549 24 E N 0.777 121.076 120.200 0.165 0.000 2.153 24 E HA -0.101 4.249 4.350 0.000 0.000 0.194 24 E C 2.353 179.012 176.600 0.099 0.000 0.988 24 E CA 1.899 58.391 56.400 0.152 0.000 0.811 24 E CB -0.313 29.481 29.700 0.158 0.000 0.746 24 E HN 0.460 nan 8.360 nan 0.000 0.466 25 N N -0.282 118.485 118.700 0.112 0.000 2.104 25 N HA -0.173 4.567 4.740 0.000 0.000 0.190 25 N C 1.544 177.138 175.510 0.140 0.000 1.024 25 N CA 1.232 54.347 53.050 0.108 0.000 0.853 25 N CB -0.467 38.080 38.487 0.101 0.000 1.008 25 N HN 0.261 nan 8.380 nan 0.000 0.424 26 F N 1.707 121.650 119.950 -0.011 0.000 2.098 26 F HA 0.102 4.629 4.527 0.000 0.000 0.294 26 F C 2.236 177.977 175.800 -0.098 0.000 1.107 26 F CA 1.067 59.038 58.000 -0.049 0.000 1.234 26 F CB -0.825 38.145 39.000 -0.050 0.000 1.002 26 F HN 0.002 nan 8.300 nan 0.000 0.472 27 A N 0.847 123.453 122.820 -0.357 0.000 1.908 27 A HA -0.189 4.131 4.320 0.000 0.000 0.218 27 A C 2.398 179.724 177.584 -0.430 0.000 1.181 27 A CA 1.685 53.333 52.037 -0.650 0.000 0.627 27 A CB -0.773 17.773 19.000 -0.756 0.000 0.818 27 A HN 0.456 nan 8.150 nan 0.000 0.445 28 R N -1.189 119.203 120.500 -0.180 0.000 2.148 28 R HA -0.086 4.255 4.340 0.000 0.000 0.227 28 R C 2.417 178.775 176.300 0.097 0.000 1.103 28 R CA 1.328 57.408 56.100 -0.033 0.000 0.983 28 R CB -0.209 30.116 30.300 0.042 0.000 0.874 28 R HN 0.620 nan 8.270 nan 0.000 0.451 29 R N 0.729 121.224 120.500 -0.008 0.000 2.075 29 R HA -0.073 4.267 4.340 0.000 0.000 0.232 29 R C 1.831 178.087 176.300 -0.073 0.000 1.126 29 R CA 1.210 57.297 56.100 -0.021 0.000 0.963 29 R CB 0.036 30.342 30.300 0.011 0.000 0.858 29 R HN 0.051 nan 8.270 nan 0.000 0.435 30 I N 0.796 121.213 120.570 -0.255 0.000 2.406 30 I HA -0.007 4.163 4.170 0.000 0.000 0.249 30 I C 0.868 176.978 176.117 -0.012 0.000 1.122 30 I CA 0.798 61.880 61.300 -0.363 0.000 1.431 30 I CB -0.682 36.971 38.000 -0.580 0.000 1.087 30 I HN 0.123 nan 8.210 nan 0.000 0.424 31 L N 0.951 122.149 121.223 -0.042 0.000 2.325 31 L HA 0.309 4.649 4.340 0.000 0.000 0.278 31 L C 0.689 177.502 176.870 -0.095 0.000 1.023 31 L CA -0.616 54.201 54.840 -0.039 0.000 0.811 31 L CB 1.579 43.525 42.059 -0.188 0.000 1.249 31 L HN 0.128 nan 8.230 nan 0.000 0.431 32 T N -3.159 111.309 114.554 -0.143 0.000 2.813 32 T HA 0.055 4.405 4.350 0.000 0.000 0.297 32 T C 0.735 175.313 174.700 -0.202 0.000 1.036 32 T CA -0.706 61.203 62.100 -0.318 0.000 1.044 32 T CB 0.951 69.715 68.868 -0.173 0.000 0.993 32 T HN 0.515 nan 8.240 nan 0.000 0.535 33 D N 0.612 120.897 120.400 -0.192 0.000 2.123 33 D HA -0.138 4.502 4.640 0.000 0.000 0.196 33 D C 2.205 178.474 176.300 -0.052 0.000 0.992 33 D CA 1.636 55.580 54.000 -0.094 0.000 0.833 33 D CB -0.573 40.188 40.800 -0.064 0.000 0.954 33 D HN 0.630 nan 8.370 nan 0.000 0.455 34 S N 0.361 116.035 115.700 -0.044 0.000 2.368 34 S HA -0.188 4.282 4.470 0.000 0.000 0.225 34 S C 1.761 176.370 174.600 0.015 0.000 1.030 34 S CA 1.231 59.427 58.200 -0.007 0.000 0.999 34 S CB -0.063 63.136 63.200 -0.002 0.000 0.844 34 S HN 0.235 nan 8.310 nan 0.000 0.459 35 E N 0.448 120.655 120.200 0.012 0.000 2.152 35 E HA -0.008 4.342 4.350 0.000 0.000 0.192 35 E C 2.077 178.695 176.600 0.029 0.000 0.983 35 E CA 0.840 57.286 56.400 0.076 0.000 0.818 35 E CB -0.216 29.540 29.700 0.093 0.000 0.758 35 E HN 0.483 nan 8.360 nan 0.000 0.467 36 L N 1.157 122.330 121.223 -0.082 0.000 2.127 36 L HA -0.226 4.114 4.340 0.000 0.000 0.211 36 L C 2.238 178.963 176.870 -0.242 0.000 1.089 36 L CA 1.172 55.872 54.840 -0.234 0.000 0.757 36 L CB -0.307 41.608 42.059 -0.240 0.000 0.899 36 L HN 0.182 nan 8.230 nan 0.000 0.434 37 E N -0.276 119.891 120.200 -0.054 0.000 2.038 37 E HA -0.297 4.053 4.350 0.000 0.000 0.195 37 E C 2.185 178.777 176.600 -0.012 0.000 1.000 37 E CA 1.556 57.968 56.400 0.019 0.000 0.803 37 E CB -0.133 29.592 29.700 0.042 0.000 0.750 37 E HN 0.608 nan 8.360 nan 0.000 0.448 38 Q N -0.075 119.725 119.800 -0.000 0.000 2.079 38 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 38 Q C 2.020 177.826 176.000 -0.323 0.000 0.974 38 Q CA 1.261 57.059 55.803 -0.009 0.000 0.840 38 Q CB -0.268 28.606 28.738 0.227 0.000 0.898 38 Q HN 0.251 nan 8.270 nan 0.000 0.430 39 F N 1.132 120.647 119.950 -0.725 0.000 2.095 39 F HA -0.257 4.270 4.527 0.000 0.000 0.298 39 F C 2.088 177.550 175.800 -0.563 0.000 1.104 39 F CA 1.656 58.969 58.000 -1.145 0.000 1.232 39 F CB -0.160 38.339 39.000 -0.835 0.000 0.987 39 F HN 0.124 nan 8.300 nan 0.000 0.475 40 H N 0.019 118.904 119.070 -0.308 0.000 2.421 40 H HA 0.021 4.577 4.556 0.000 0.000 0.298 40 H C 2.323 177.469 175.328 -0.304 0.000 1.087 40 H CA 1.082 56.943 56.048 -0.311 0.000 1.330 40 H CB -0.955 28.750 29.762 -0.095 0.000 1.388 40 H HN 0.410 nan 8.280 nan 0.000 0.526 41 A N 0.352 123.093 122.820 -0.133 0.000 2.119 41 A HA -0.028 4.293 4.320 0.000 0.000 0.217 41 A C 1.689 179.175 177.584 -0.163 0.000 1.153 41 A CA 0.420 52.389 52.037 -0.114 0.000 0.692 41 A CB -0.215 18.750 19.000 -0.059 0.000 0.799 41 A HN 0.261 nan 8.150 nan 0.000 0.458 42 S N -0.414 115.113 115.700 -0.288 0.000 2.572 42 S HA 0.192 4.662 4.470 0.000 0.000 0.279 42 S C 0.787 175.269 174.600 -0.197 0.000 1.341 42 S CA -0.163 57.898 58.200 -0.231 0.000 1.043 42 S CB 0.484 63.486 63.200 -0.329 0.000 0.887 42 S HN 0.454 nan 8.310 nan 0.000 0.516 43 K N 2.183 122.519 120.400 -0.105 0.000 2.358 43 K HA 0.173 4.493 4.320 0.000 0.000 0.197 43 K C 0.068 176.631 176.600 -0.062 0.000 1.025 43 K CA 0.174 56.410 56.287 -0.085 0.000 1.104 43 K CB 0.367 32.836 32.500 -0.052 0.000 0.855 43 K HN 0.572 nan 8.250 nan 0.000 0.531 44 Q N 0.707 120.481 119.800 -0.045 0.000 2.928 44 Q HA 0.160 4.500 4.340 0.000 0.000 0.353 44 Q C 0.119 176.140 176.000 0.035 0.000 0.870 44 Q CA -0.126 55.678 55.803 0.003 0.000 0.963 44 Q CB 1.153 29.913 28.738 0.037 0.000 1.419 44 Q HN 0.185 nan 8.270 nan 0.000 0.396 45 Q N -0.028 119.735 119.800 -0.062 0.000 2.124 45 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 45 Q C 1.930 178.077 176.000 0.244 0.000 0.977 45 Q CA 1.605 57.355 55.803 -0.088 0.000 0.850 45 Q CB 0.057 28.516 28.738 -0.464 0.000 0.901 45 Q HN 0.660 nan 8.270 nan 0.000 0.429 46 G N 1.165 110.068 108.800 0.170 0.000 2.421 46 G HA2 -0.269 3.692 3.960 0.000 0.000 0.216 46 G HA3 -0.269 3.692 3.960 0.000 0.000 0.216 46 G C 1.362 176.371 174.900 0.181 0.000 1.171 46 G CA 0.584 45.796 45.100 0.186 0.000 0.775 46 G HN 0.209 nan 8.290 nan 0.000 0.543 47 R N -0.696 119.892 120.500 0.147 0.000 2.081 47 R HA -0.014 4.326 4.340 0.000 0.000 0.235 47 R C 2.341 178.752 176.300 0.186 0.000 1.131 47 R CA 1.240 57.416 56.100 0.127 0.000 0.960 47 R CB -0.686 29.663 30.300 0.081 0.000 0.856 47 R HN 0.434 nan 8.270 nan 0.000 0.436 48 F N 1.561 121.568 119.950 0.096 0.000 2.065 48 F HA -0.271 4.256 4.527 0.000 0.000 0.298 48 F C 2.140 178.032 175.800 0.153 0.000 1.112 48 F CA 1.402 59.481 58.000 0.132 0.000 1.212 48 F CB -0.211 38.889 39.000 0.166 0.000 0.975 48 F HN -0.047 nan 8.300 nan 0.000 0.476 49 L N 0.757 122.314 121.223 0.558 0.000 2.093 49 L HA -0.029 4.311 4.340 0.000 0.000 0.208 49 L C 2.459 179.423 176.870 0.156 0.000 1.085 49 L CA 1.921 56.939 54.840 0.297 0.000 0.755 49 L CB -1.363 40.790 42.059 0.156 0.000 0.904 49 L HN 0.207 nan 8.230 nan 0.000 0.435 50 A N -0.717 122.195 122.820 0.153 0.000 1.908 50 A HA -0.247 4.074 4.320 0.000 0.000 0.218 50 A C 2.357 180.033 177.584 0.154 0.000 1.181 50 A CA 1.971 54.092 52.037 0.139 0.000 0.627 50 A CB -0.483 18.579 19.000 0.104 0.000 0.818 50 A HN 0.490 nan 8.150 nan 0.000 0.445 51 K N -0.988 119.461 120.400 0.081 0.000 2.057 51 K HA -0.100 4.220 4.320 0.000 0.000 0.207 51 K C 2.291 178.900 176.600 0.015 0.000 1.049 51 K CA 1.143 57.449 56.287 0.031 0.000 0.931 51 K CB -0.137 32.338 32.500 -0.041 0.000 0.714 51 K HN 0.205 nan 8.250 nan 0.000 0.440 52 R N 0.218 120.708 120.500 -0.017 0.000 2.075 52 R HA -0.093 4.247 4.340 0.000 0.000 0.232 52 R C 2.108 178.448 176.300 0.065 0.000 1.126 52 R CA 1.123 57.216 56.100 -0.012 0.000 0.963 52 R CB -0.858 29.431 30.300 -0.019 0.000 0.858 52 R HN 0.238 nan 8.270 nan 0.000 0.435 53 F N 1.450 121.379 119.950 -0.036 0.000 2.102 53 F HA -0.174 4.353 4.527 0.000 0.000 0.298 53 F C 2.232 178.073 175.800 0.068 0.000 1.105 53 F CA 1.547 59.545 58.000 -0.003 0.000 1.239 53 F CB -0.303 38.687 39.000 -0.016 0.000 0.991 53 F HN 0.055 nan 8.300 nan 0.000 0.474 54 A N 0.390 123.330 122.820 0.201 0.000 1.877 54 A HA -0.086 4.234 4.320 0.000 0.000 0.216 54 A C 2.405 179.963 177.584 -0.043 0.000 1.186 54 A CA 1.846 53.934 52.037 0.084 0.000 0.620 54 A CB -1.603 17.473 19.000 0.126 0.000 0.822 54 A HN 0.508 nan 8.150 nan 0.000 0.443 55 A N -0.194 122.602 122.820 -0.040 0.000 1.902 55 A HA -0.184 4.137 4.320 0.000 0.000 0.217 55 A C 2.132 179.601 177.584 -0.192 0.000 1.181 55 A CA 1.889 53.871 52.037 -0.090 0.000 0.623 55 A CB -0.433 18.526 19.000 -0.068 0.000 0.818 55 A HN 0.557 nan 8.150 nan 0.000 0.443 56 K N -0.457 119.827 120.400 -0.193 0.000 2.103 56 K HA -0.093 4.227 4.320 0.000 0.000 0.204 56 K C 1.978 178.258 176.600 -0.533 0.000 1.052 56 K CA 1.300 57.362 56.287 -0.375 0.000 0.945 56 K CB -0.157 32.334 32.500 -0.013 0.000 0.722 56 K HN 0.574 nan 8.250 nan 0.000 0.443 57 E N 0.784 120.765 120.200 -0.365 0.000 2.077 57 E HA -0.184 4.166 4.350 0.000 0.000 0.193 57 E C 2.131 178.553 176.600 -0.296 0.000 0.989 57 E CA 1.067 57.249 56.400 -0.362 0.000 0.800 57 E CB -0.115 29.390 29.700 -0.324 0.000 0.746 57 E HN 0.304 nan 8.360 nan 0.000 0.452 58 A N 1.699 124.381 122.820 -0.231 0.000 1.908 58 A HA -0.154 4.166 4.320 0.000 0.000 0.218 58 A C 2.426 179.876 177.584 -0.224 0.000 1.181 58 A CA 1.886 53.819 52.037 -0.173 0.000 0.627 58 A CB -0.616 18.317 19.000 -0.112 0.000 0.818 58 A HN 0.295 nan 8.150 nan 0.000 0.445 59 A N 0.231 122.836 122.820 -0.359 0.000 1.933 59 A HA -0.094 4.227 4.320 0.000 0.000 0.218 59 A C 2.520 179.880 177.584 -0.374 0.000 1.175 59 A CA 2.360 54.162 52.037 -0.393 0.000 0.628 59 A CB -0.983 17.649 19.000 -0.613 0.000 0.814 59 A HN 1.063 nan 8.150 nan 0.000 0.444 60 S N -0.083 115.282 115.700 -0.559 0.000 2.402 60 S HA -0.164 4.306 4.470 0.000 0.000 0.229 60 S C 1.814 176.347 174.600 -0.112 0.000 1.021 60 S CA 1.492 59.549 58.200 -0.239 0.000 0.974 60 S CB -0.335 62.688 63.200 -0.294 0.000 0.800 60 S HN 0.614 nan 8.310 nan 0.000 0.484 61 K N 1.429 121.745 120.400 -0.140 0.000 2.103 61 K HA 0.208 4.528 4.320 0.000 0.000 0.204 61 K C 2.536 179.106 176.600 -0.050 0.000 1.052 61 K CA 0.963 57.202 56.287 -0.080 0.000 0.945 61 K CB -0.480 31.973 32.500 -0.078 0.000 0.722 61 K HN 0.483 nan 8.250 nan 0.000 0.443 62 A N 1.321 124.108 122.820 -0.055 0.000 1.972 62 A HA -0.113 4.207 4.320 0.000 0.000 0.219 62 A C 2.004 179.590 177.584 0.003 0.000 1.169 62 A CA 1.215 53.239 52.037 -0.022 0.000 0.635 62 A CB -0.525 18.463 19.000 -0.019 0.000 0.810 62 A HN 0.168 nan 8.150 nan 0.000 0.446 63 L N -1.683 119.551 121.223 0.019 0.000 2.395 63 L HA 0.114 4.454 4.340 0.000 0.000 0.218 63 L C 1.838 178.718 176.870 0.017 0.000 1.130 63 L CA 0.712 55.576 54.840 0.040 0.000 0.826 63 L CB -0.185 41.931 42.059 0.096 0.000 0.941 63 L HN 0.597 nan 8.230 nan 0.000 0.451 64 G N -0.474 108.327 108.800 0.002 0.000 2.157 64 G HA2 -0.308 3.652 3.960 0.000 0.000 0.239 64 G HA3 -0.308 3.652 3.960 0.000 0.000 0.239 64 G C 0.839 175.734 174.900 -0.008 0.000 0.982 64 G CA 0.643 45.739 45.100 -0.006 0.000 0.650 64 G HN 0.358 nan 8.290 nan 0.000 0.527 65 T N -2.207 112.343 114.554 -0.007 0.000 2.978 65 T HA 0.527 4.877 4.350 0.000 0.000 0.248 65 T C 2.134 176.817 174.700 -0.028 0.000 1.018 65 T CA 1.437 63.530 62.100 -0.012 0.000 1.026 65 T CB 0.756 69.621 68.868 -0.004 0.000 1.032 65 T HN 2.279 nan 8.240 nan 0.000 0.485 66 G N 2.250 111.024 108.800 -0.044 0.000 2.697 66 G HA2 -0.139 3.821 3.960 0.000 0.000 0.240 66 G HA3 -0.139 3.821 3.960 0.000 0.000 0.240 66 G C -0.372 174.468 174.900 -0.100 0.000 1.346 66 G CA -0.331 44.719 45.100 -0.083 0.000 0.887 66 G HN 0.493 nan 8.290 nan 0.000 0.569 67 I N 2.295 122.763 120.570 -0.170 0.000 2.243 67 I HA 0.561 4.731 4.170 0.000 0.000 0.297 67 I C 1.054 177.102 176.117 -0.114 0.000 1.161 67 I CA 1.115 62.282 61.300 -0.222 0.000 1.298 67 I CB -1.067 36.654 38.000 -0.464 0.000 1.475 67 I HN 1.453 nan 8.210 nan 0.000 0.561 68 A N 5.008 127.784 122.820 -0.073 0.000 2.456 68 A HA 0.506 4.826 4.320 0.000 0.000 0.294 68 A C -0.258 177.305 177.584 -0.034 0.000 1.057 68 A CA -0.473 51.539 52.037 -0.042 0.000 0.623 68 A CB 0.813 19.795 19.000 -0.031 0.000 1.338 68 A HN 0.336 nan 8.150 nan 0.000 0.464 69 Q N -1.231 118.555 119.800 -0.025 0.000 2.481 69 Q HA -0.234 4.106 4.340 0.000 0.000 0.272 69 Q C 1.153 177.136 176.000 -0.028 0.000 1.157 69 Q CA 2.446 58.235 55.803 -0.022 0.000 0.935 69 Q CB -2.179 26.547 28.738 -0.020 0.000 1.338 69 Q HN 2.845 nan 8.270 nan 0.000 0.494 70 G N -2.397 106.384 108.800 -0.031 0.000 2.199 70 G HA2 -0.334 3.626 3.960 0.000 0.000 0.254 70 G HA3 -0.334 3.626 3.960 0.000 0.000 0.254 70 G C 0.217 175.084 174.900 -0.055 0.000 0.982 70 G CA 0.102 45.179 45.100 -0.037 0.000 0.632 70 G HN 0.408 nan 8.290 nan 0.000 0.529 71 V N 2.440 122.318 119.914 -0.060 0.000 2.461 71 V HA 0.638 4.758 4.120 0.000 0.000 0.275 71 V C 0.933 176.975 176.094 -0.087 0.000 1.047 71 V CA 0.594 62.845 62.300 -0.081 0.000 0.955 71 V CB 1.138 32.938 31.823 -0.037 0.000 0.988 71 V HN 0.834 nan 8.190 nan 0.000 0.471 72 T N 0.935 115.428 114.554 -0.102 0.000 2.926 72 T HA 0.528 4.878 4.350 0.000 0.000 0.289 72 T C 0.636 175.328 174.700 -0.014 0.000 1.054 72 T CA -0.525 61.522 62.100 -0.088 0.000 1.015 72 T CB 1.144 69.976 68.868 -0.061 0.000 1.167 72 T HN 0.137 nan 8.240 nan 0.000 0.526 73 F N 0.158 120.155 119.950 0.079 0.000 2.202 73 F HA 0.006 4.533 4.527 0.000 0.000 0.301 73 F C 2.500 178.458 175.800 0.264 0.000 1.082 73 F CA 1.519 59.634 58.000 0.191 0.000 1.313 73 F CB -0.780 38.269 39.000 0.081 0.000 1.024 73 F HN 0.748 nan 8.300 nan 0.000 0.495 74 H N -1.248 117.945 119.070 0.205 0.000 2.559 74 H HA -0.091 4.465 4.556 0.000 0.000 0.273 74 H C 0.965 176.274 175.328 -0.031 0.000 1.000 74 H CA 0.344 56.444 56.048 0.086 0.000 1.195 74 H CB -0.038 29.753 29.762 0.048 0.000 1.368 74 H HN 0.167 nan 8.280 nan 0.000 0.592 75 D N 0.089 120.451 120.400 -0.065 0.000 2.363 75 D HA -0.015 4.625 4.640 0.000 0.000 0.220 75 D C -0.449 175.486 176.300 -0.607 0.000 0.994 75 D CA 0.645 54.399 54.000 -0.409 0.000 0.890 75 D CB 0.080 40.464 40.800 -0.694 0.000 0.906 75 D HN 0.191 nan 8.370 nan 0.000 0.530 76 F N -0.116 119.858 119.950 0.041 0.000 2.482 76 F HA 0.402 4.929 4.527 0.000 0.000 0.331 76 F C 0.441 176.257 175.800 0.027 0.000 1.115 76 F CA -0.761 57.250 58.000 0.018 0.000 0.955 76 F CB 1.982 40.989 39.000 0.012 0.000 1.136 76 F HN -0.490 nan 8.300 nan 0.000 0.452 77 T N 4.457 119.103 114.554 0.153 0.000 2.841 77 T HA 0.628 4.978 4.350 0.000 0.000 0.285 77 T C -0.555 174.174 174.700 0.048 0.000 0.991 77 T CA -0.407 61.744 62.100 0.084 0.000 0.966 77 T CB 1.161 70.049 68.868 0.034 0.000 0.962 77 T HN 0.247 nan 8.240 nan 0.000 0.438 78 I N 3.458 124.040 120.570 0.021 0.000 2.336 78 I HA 0.459 4.629 4.170 0.000 0.000 0.292 78 I C 0.689 176.745 176.117 -0.101 0.000 0.991 78 I CA 0.001 61.259 61.300 -0.070 0.000 1.227 78 I CB 1.438 39.380 38.000 -0.097 0.000 1.366 78 I HN 0.724 nan 8.210 nan 0.000 0.466 79 S N 3.926 119.513 115.700 -0.188 0.000 2.841 79 S HA 0.740 5.210 4.470 0.000 0.000 0.318 79 S C -0.849 173.492 174.600 -0.433 0.000 1.127 79 S CA -0.873 57.243 58.200 -0.139 0.000 0.883 79 S CB 1.532 64.719 63.200 -0.023 0.000 1.271 79 S HN 0.570 nan 8.310 nan 0.000 0.567 80 H N -0.077 119.003 119.070 0.017 0.000 2.930 80 H HA 0.543 5.099 4.556 0.000 0.000 0.371 80 H C -1.106 174.231 175.328 0.015 0.000 1.169 80 H CA -0.605 55.450 56.048 0.013 0.000 1.157 80 H CB 1.238 31.008 29.762 0.014 0.000 1.789 80 H HN 0.807 nan 8.280 nan 0.000 0.547 81 D N 0.301 120.775 120.400 0.123 0.000 2.478 81 D HA 0.103 4.743 4.640 0.000 0.000 0.274 81 D C 0.633 176.982 176.300 0.082 0.000 1.234 81 D CA -0.627 53.420 54.000 0.079 0.000 1.069 81 D CB 0.862 41.692 40.800 0.050 0.000 1.113 81 D HN 0.475 nan 8.370 nan 0.000 0.571 82 K N -1.246 119.186 120.400 0.053 0.000 2.283 82 K HA -0.002 4.318 4.320 0.000 0.000 0.202 82 K C 1.409 178.030 176.600 0.036 0.000 1.048 82 K CA 0.397 56.708 56.287 0.041 0.000 0.948 82 K CB -0.100 32.418 32.500 0.030 0.000 0.742 82 K HN 0.179 nan 8.250 nan 0.000 0.458 83 L N -0.529 120.718 121.223 0.040 0.000 2.558 83 L HA 0.123 4.464 4.340 0.000 0.000 0.225 83 L C 1.340 178.233 176.870 0.038 0.000 1.128 83 L CA 1.164 56.024 54.840 0.033 0.000 0.868 83 L CB -0.209 41.869 42.059 0.032 0.000 1.006 83 L HN 0.454 nan 8.230 nan 0.000 0.454 84 G N -0.808 108.028 108.800 0.061 0.000 2.179 84 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 84 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 84 G C 0.634 175.633 174.900 0.164 0.000 0.990 84 G CA 0.160 45.303 45.100 0.071 0.000 0.646 84 G HN 0.317 nan 8.290 nan 0.000 0.517 85 K N 2.022 122.498 120.400 0.127 0.000 2.412 85 K HA 0.349 4.669 4.320 0.000 0.000 0.281 85 K C -1.995 174.674 176.600 0.114 0.000 1.027 85 K CA -1.080 55.273 56.287 0.109 0.000 0.989 85 K CB 0.834 33.372 32.500 0.063 0.000 0.935 85 K HN 0.157 nan 8.250 nan 0.000 0.475 86 P HA 0.150 nan 4.420 nan 0.000 0.279 86 P C -1.006 176.201 177.300 -0.155 0.000 1.239 86 P CA -0.140 62.843 63.100 -0.195 0.000 0.789 86 P CB 0.815 32.439 31.700 -0.126 0.000 0.933 87 L N 2.759 123.848 121.223 -0.224 0.000 2.362 87 L HA 0.543 4.883 4.340 0.000 0.000 0.271 87 L C -0.206 176.597 176.870 -0.111 0.000 1.002 87 L CA -1.179 53.588 54.840 -0.123 0.000 0.818 87 L CB 2.046 44.051 42.059 -0.091 0.000 1.298 87 L HN 0.226 nan 8.230 nan 0.000 0.420 88 L N 3.623 124.807 121.223 -0.066 0.000 2.325 88 L HA 0.657 4.998 4.340 0.000 0.000 0.281 88 L C -1.110 175.758 176.870 -0.003 0.000 1.004 88 L CA -0.070 54.758 54.840 -0.020 0.000 0.823 88 L CB 1.362 43.421 42.059 -0.001 0.000 1.236 88 L HN 0.352 nan 8.230 nan 0.000 0.415 89 I N 5.569 126.150 120.570 0.018 0.000 2.465 89 I HA 0.454 4.624 4.170 0.000 0.000 0.291 89 I C -0.787 175.335 176.117 0.009 0.000 1.014 89 I CA -0.391 60.911 61.300 0.003 0.000 1.093 89 I CB 1.815 39.808 38.000 -0.012 0.000 1.267 89 I HN 0.387 nan 8.210 nan 0.000 0.431 90 L N 5.297 126.505 121.223 -0.024 0.000 2.343 90 L HA 0.750 5.090 4.340 0.000 0.000 0.275 90 L C 0.342 177.141 176.870 -0.118 0.000 1.056 90 L CA 0.095 54.877 54.840 -0.096 0.000 0.804 90 L CB 1.410 43.415 42.059 -0.089 0.000 1.203 90 L HN 0.838 nan 8.230 nan 0.000 0.440 91 S N -0.188 115.403 115.700 -0.183 0.000 2.794 91 S HA 0.933 5.403 4.470 0.000 0.000 0.299 91 S C 0.141 174.641 174.600 -0.166 0.000 1.179 91 S CA -0.271 57.848 58.200 -0.135 0.000 0.838 91 S CB 1.099 64.244 63.200 -0.092 0.000 1.206 91 S HN 1.306 nan 8.310 nan 0.000 0.523 92 G N 1.295 110.029 108.800 -0.110 0.000 2.582 92 G HA2 -0.372 3.589 3.960 0.000 0.000 0.288 92 G HA3 -0.372 3.589 3.960 0.000 0.000 0.288 92 G C 0.674 175.506 174.900 -0.114 0.000 1.247 92 G CA 1.173 46.212 45.100 -0.101 0.000 0.972 92 G HN 1.152 nan 8.290 nan 0.000 0.557 93 Q N 0.261 119.991 119.800 -0.117 0.000 2.170 93 Q HA 0.229 4.569 4.340 0.000 0.000 0.203 93 Q C 2.931 178.854 176.000 -0.127 0.000 0.976 93 Q CA 3.154 58.896 55.803 -0.102 0.000 0.858 93 Q CB -0.790 27.898 28.738 -0.084 0.000 0.907 93 Q HN 1.405 nan 8.270 nan 0.000 0.433 94 A N 0.137 122.826 122.820 -0.217 0.000 1.933 94 A HA -0.026 4.294 4.320 0.000 0.000 0.218 94 A C 2.268 179.761 177.584 -0.152 0.000 1.175 94 A CA 1.758 53.653 52.037 -0.238 0.000 0.628 94 A CB -1.066 17.584 19.000 -0.583 0.000 0.814 94 A HN 0.518 nan 8.150 nan 0.000 0.444 95 A N -0.393 122.335 122.820 -0.153 0.000 1.930 95 A HA -0.070 4.250 4.320 0.000 0.000 0.217 95 A C 1.954 179.499 177.584 -0.065 0.000 1.175 95 A CA 1.991 53.971 52.037 -0.096 0.000 0.627 95 A CB -0.402 18.544 19.000 -0.089 0.000 0.815 95 A HN 0.528 nan 8.150 nan 0.000 0.443 96 E N 0.466 120.626 120.200 -0.066 0.000 2.051 96 E HA -0.139 4.211 4.350 0.000 0.000 0.192 96 E C 1.817 178.395 176.600 -0.038 0.000 0.991 96 E CA 1.434 57.806 56.400 -0.047 0.000 0.799 96 E CB -0.451 29.223 29.700 -0.045 0.000 0.748 96 E HN 0.580 nan 8.360 nan 0.000 0.449 97 L N -0.073 121.125 121.223 -0.041 0.000 2.017 97 L HA -0.123 4.217 4.340 0.000 0.000 0.208 97 L C 2.573 179.431 176.870 -0.019 0.000 1.073 97 L CA 1.152 55.976 54.840 -0.027 0.000 0.745 97 L CB -0.689 41.356 42.059 -0.024 0.000 0.894 97 L HN 0.225 nan 8.230 nan 0.000 0.432 98 A N 0.225 123.032 122.820 -0.022 0.000 1.940 98 A HA -0.257 4.063 4.320 0.000 0.000 0.219 98 A C 2.544 180.119 177.584 -0.015 0.000 1.176 98 A CA 2.262 54.292 52.037 -0.013 0.000 0.631 98 A CB -0.719 18.273 19.000 -0.014 0.000 0.814 98 A HN 0.552 nan 8.150 nan 0.000 0.446 99 S N -0.774 114.914 115.700 -0.021 0.000 2.387 99 S HA -0.205 4.265 4.470 0.000 0.000 0.226 99 S C 1.968 176.559 174.600 -0.014 0.000 1.026 99 S CA 1.246 59.435 58.200 -0.018 0.000 0.972 99 S CB -0.547 62.641 63.200 -0.022 0.000 0.814 99 S HN 0.663 nan 8.310 nan 0.000 0.477 100 Q N 0.762 120.553 119.800 -0.015 0.000 2.135 100 Q HA 0.074 4.414 4.340 0.000 0.000 0.204 100 Q C 1.990 177.985 176.000 -0.008 0.000 0.981 100 Q CA 1.459 57.255 55.803 -0.011 0.000 0.856 100 Q CB -0.458 28.273 28.738 -0.012 0.000 0.902 100 Q HN 0.570 nan 8.270 nan 0.000 0.425 101 L N 0.324 121.543 121.223 -0.007 0.000 2.610 101 L HA -0.047 4.293 4.340 0.000 0.000 0.232 101 L C 0.240 177.109 176.870 -0.002 0.000 1.149 101 L CA 0.271 55.109 54.840 -0.003 0.000 0.872 101 L CB -0.098 41.961 42.059 -0.000 0.000 0.992 101 L HN 0.288 nan 8.230 nan 0.000 0.447 102 Q N -1.004 118.793 119.800 -0.005 0.000 2.494 102 Q HA -0.171 4.169 4.340 0.000 0.000 0.272 102 Q C -0.149 175.849 176.000 -0.003 0.000 1.145 102 Q CA -0.024 55.776 55.803 -0.004 0.000 0.943 102 Q CB -1.976 26.761 28.738 -0.002 0.000 1.338 102 Q HN 0.243 nan 8.270 nan 0.000 0.492 103 V N 0.943 120.854 119.914 -0.004 0.000 2.540 103 V HA -0.082 4.038 4.120 0.000 0.000 0.297 103 V C 1.372 177.459 176.094 -0.011 0.000 1.024 103 V CA 1.228 63.526 62.300 -0.004 0.000 1.105 103 V CB 1.103 32.924 31.823 -0.004 0.000 0.938 103 V HN 0.329 nan 8.190 nan 0.000 0.482 104 E N 2.914 123.108 120.200 -0.011 0.000 2.453 104 E HA 0.200 4.550 4.350 0.000 0.000 0.211 104 E C -0.145 176.434 176.600 -0.036 0.000 0.897 104 E CA 0.064 56.454 56.400 -0.017 0.000 1.063 104 E CB 0.651 30.349 29.700 -0.005 0.000 1.080 104 E HN 0.807 nan 8.360 nan 0.000 0.512 105 N N 0.399 119.070 118.700 -0.048 0.000 2.287 105 N HA 0.437 5.177 4.740 0.000 0.000 0.289 105 N C -1.393 173.985 175.510 -0.221 0.000 1.066 105 N CA -0.387 52.583 53.050 -0.134 0.000 0.841 105 N CB 2.544 40.992 38.487 -0.065 0.000 1.599 105 N HN -0.127 nan 8.380 nan 0.000 0.476 106 I N 1.808 122.150 120.570 -0.379 0.000 2.498 106 I HA 0.354 4.524 4.170 0.000 0.000 0.290 106 I C -0.874 174.932 176.117 -0.518 0.000 1.032 106 I CA -0.729 60.390 61.300 -0.302 0.000 1.073 106 I CB 1.410 39.330 38.000 -0.133 0.000 1.251 106 I HN 0.412 nan 8.210 nan 0.000 0.426 107 H N 6.132 125.198 119.070 -0.007 0.000 2.538 107 H HA 0.611 5.167 4.556 0.000 0.000 0.353 107 H C -1.310 174.007 175.328 -0.019 0.000 1.109 107 H CA -0.798 55.243 56.048 -0.012 0.000 1.192 107 H CB 3.024 32.780 29.762 -0.009 0.000 1.555 107 H HN 0.322 nan 8.280 nan 0.000 0.518 108 L N 1.599 122.868 121.223 0.076 0.000 2.431 108 L HA 0.548 4.888 4.340 0.000 0.000 0.266 108 L C -0.856 176.029 176.870 0.025 0.000 0.978 108 L CA -0.248 54.606 54.840 0.023 0.000 0.822 108 L CB 2.305 44.350 42.059 -0.022 0.000 1.310 108 L HN 0.524 nan 8.230 nan 0.000 0.409 109 S N 4.461 120.170 115.700 0.016 0.000 2.548 109 S HA 0.868 5.338 4.470 0.000 0.000 0.286 109 S C -1.043 173.564 174.600 0.011 0.000 1.098 109 S CA -0.549 57.662 58.200 0.017 0.000 0.930 109 S CB 1.013 64.225 63.200 0.019 0.000 1.070 109 S HN 0.591 nan 8.310 nan 0.000 0.480 110 I N 2.039 122.621 120.570 0.019 0.000 2.828 110 I HA 0.635 4.806 4.170 0.000 0.000 0.302 110 I C -0.469 175.664 176.117 0.028 0.000 1.101 110 I CA -0.604 60.709 61.300 0.021 0.000 1.031 110 I CB 2.390 40.402 38.000 0.019 0.000 1.231 110 I HN 0.579 nan 8.210 nan 0.000 0.427 111 S N 2.881 118.602 115.700 0.034 0.000 2.537 111 S HA 0.602 5.073 4.470 0.000 0.000 0.270 111 S C -2.219 172.411 174.600 0.051 0.000 1.142 111 S CA -0.664 57.559 58.200 0.038 0.000 0.870 111 S CB 1.552 64.774 63.200 0.036 0.000 1.112 111 S HN 0.748 nan 8.310 nan 0.000 0.466 112 D N 1.835 122.264 120.400 0.049 0.000 2.645 112 D HA 0.594 5.234 4.640 0.000 0.000 0.228 112 D C -0.369 175.966 176.300 0.057 0.000 1.148 112 D CA -0.520 53.518 54.000 0.064 0.000 0.860 112 D CB 1.325 42.158 40.800 0.054 0.000 1.548 112 D HN 0.408 nan 8.370 nan 0.000 0.460 113 E N 0.037 120.282 120.200 0.075 0.000 2.573 113 E HA 0.297 4.647 4.350 0.000 0.000 0.218 113 E C 0.909 177.505 176.600 -0.007 0.000 0.777 113 E CA -0.778 55.653 56.400 0.052 0.000 0.970 113 E CB 1.777 31.536 29.700 0.099 0.000 1.666 113 E HN 0.458 nan 8.360 nan 0.000 0.384 114 R N -0.215 120.249 120.500 -0.060 0.000 2.091 114 R HA -0.136 4.204 4.340 0.000 0.000 0.238 114 R C 1.795 177.852 176.300 -0.405 0.000 1.136 114 R CA 1.840 57.790 56.100 -0.250 0.000 0.959 114 R CB -0.009 30.087 30.300 -0.340 0.000 0.856 114 R HN 0.392 nan 8.270 nan 0.000 0.437 115 H N -2.831 116.162 119.070 -0.127 0.000 2.855 115 H HA 0.158 4.714 4.556 0.000 0.000 0.259 115 H C -0.382 174.563 175.328 -0.639 0.000 0.972 115 H CA 0.262 56.064 56.048 -0.409 0.000 1.213 115 H CB 0.684 30.100 29.762 -0.577 0.000 1.451 115 H HN 0.059 nan 8.280 nan 0.000 0.484 116 Y N 0.096 120.470 120.300 0.123 0.000 2.477 116 Y HA 0.587 5.137 4.550 -0.000 0.000 0.347 116 Y C 0.083 176.022 175.900 0.066 0.000 0.981 116 Y CA -0.972 57.183 58.100 0.092 0.000 1.033 116 Y CB 1.762 40.273 38.460 0.085 0.000 1.245 116 Y HN 0.005 nan 8.280 nan 0.000 0.455 120 T N 0.655 115.202 114.554 -0.011 0.000 2.893 120 T HA 0.665 5.015 4.350 0.000 0.000 0.293 120 T C -1.109 173.583 174.700 -0.013 0.000 1.027 120 T CA -0.435 61.656 62.100 -0.014 0.000 0.988 120 T CB 1.668 70.532 68.868 -0.006 0.000 1.043 120 T HN 1.041 nan 8.240 nan 0.000 0.461 121 V N 3.699 123.602 119.914 -0.018 0.000 2.656 121 V HA 0.618 4.738 4.120 0.000 0.000 0.307 121 V C -0.777 175.328 176.094 0.018 0.000 1.051 121 V CA -0.784 61.513 62.300 -0.005 0.000 0.893 121 V CB 1.956 33.753 31.823 -0.044 0.000 0.999 121 V HN 0.776 nan 8.190 nan 0.000 0.426 122 I N 5.032 125.642 120.570 0.066 0.000 2.498 122 I HA 0.495 4.665 4.170 0.000 0.000 0.290 122 I C -0.928 175.255 176.117 0.110 0.000 1.032 122 I CA -0.504 60.846 61.300 0.083 0.000 1.073 122 I CB 1.972 40.027 38.000 0.091 0.000 1.251 122 I HN 0.313 nan 8.210 nan 0.000 0.426 123 L N 6.512 127.776 121.223 0.069 0.000 2.307 123 L HA 0.552 4.893 4.340 0.000 0.000 0.284 123 L C -0.265 176.642 176.870 0.063 0.000 1.023 123 L CA -0.515 54.357 54.840 0.053 0.000 0.810 123 L CB 1.525 43.602 42.059 0.030 0.000 1.231 123 L HN 0.643 nan 8.230 nan 0.000 0.423 124 E N 3.167 123.406 120.200 0.066 0.000 2.343 124 E HA 0.697 5.047 4.350 0.000 0.000 0.270 124 E C -1.206 175.415 176.600 0.035 0.000 0.895 124 E CA -1.154 55.284 56.400 0.062 0.000 0.767 124 E CB 2.342 32.105 29.700 0.105 0.000 1.248 124 E HN 0.624 nan 8.360 nan 0.000 0.440 125 R N 0.000 120.516 120.500 0.027 0.000 2.786 125 R HA 0.000 4.340 4.340 0.000 0.000 0.208 125 R CA 0.000 56.110 56.100 0.016 0.000 0.921 125 R CB 0.000 30.306 30.300 0.011 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535