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 3nms_1_M DATA FIRST_RESID 2 DATA SEQUENCE TSLPTSNEYQ NEKLANELKS LLDELNVNEL ATGSLNTYYK RTIKISGQKA DATA SEQUENCE MYALKSKDFK KMSEAKYQLQ KIYNEIDEAL KSKY 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.101 62.100 0.001 0.000 1.349 2 T CB 0.000 68.870 68.868 0.004 0.000 0.612 3 S N 0.119 115.819 115.700 -0.001 0.000 3.617 3 S HA 0.854 5.325 4.470 0.000 0.000 0.220 3 S C -0.350 174.247 174.600 -0.004 0.000 1.040 3 S CA -1.001 57.196 58.200 -0.005 0.000 1.454 3 S CB -0.055 63.141 63.200 -0.007 0.000 1.045 3 S HN 0.873 nan 8.310 nan 0.000 0.658 4 L N 2.057 123.274 121.223 -0.010 0.000 2.334 4 L HA 0.627 4.967 4.340 0.000 0.000 0.270 4 L C -2.201 174.667 176.870 -0.003 0.000 1.018 4 L CA -2.208 52.623 54.840 -0.014 0.000 0.811 4 L CB 0.984 43.019 42.059 -0.039 0.000 1.271 4 L HN 0.531 nan 8.230 nan 0.000 0.443 5 P HA 0.199 nan 4.420 nan 0.000 0.276 5 P C -0.427 176.887 177.300 0.024 0.000 1.252 5 P CA -0.403 62.718 63.100 0.035 0.000 0.802 5 P CB 0.952 32.706 31.700 0.091 0.000 1.035 6 T N -1.956 112.615 114.554 0.028 0.000 2.771 6 T HA 0.152 4.502 4.350 0.000 0.000 0.290 6 T C 1.377 176.098 174.700 0.035 0.000 1.005 6 T CA 0.122 62.231 62.100 0.015 0.000 0.944 6 T CB -0.285 68.586 68.868 0.005 0.000 1.147 6 T HN 0.339 nan 8.240 nan 0.000 0.534 7 S N 1.118 116.827 115.700 0.015 0.000 2.380 7 S HA -0.154 4.316 4.470 0.000 0.000 0.213 7 S C 1.948 176.564 174.600 0.027 0.000 1.037 7 S CA 1.302 59.516 58.200 0.023 0.000 1.034 7 S CB -1.357 61.837 63.200 -0.010 0.000 1.022 7 S HN 0.847 nan 8.310 nan 0.000 0.418 8 N N 1.313 119.999 118.700 -0.024 0.000 2.103 8 N HA -0.259 4.481 4.740 0.000 0.000 0.200 8 N C 1.744 177.246 175.510 -0.014 0.000 1.016 8 N CA 2.129 55.145 53.050 -0.057 0.000 0.890 8 N CB -0.309 38.148 38.487 -0.050 0.000 1.075 8 N HN 0.499 nan 8.380 nan 0.000 0.506 9 E N -1.277 118.934 120.200 0.019 0.000 2.136 9 E HA -0.300 4.050 4.350 0.000 0.000 0.202 9 E C 1.699 178.347 176.600 0.080 0.000 1.019 9 E CA 1.569 57.994 56.400 0.042 0.000 0.819 9 E CB -0.239 29.490 29.700 0.048 0.000 0.739 9 E HN 0.547 nan 8.360 nan 0.000 0.458 10 Y N 1.401 121.689 120.300 -0.019 0.000 2.153 10 Y HA -0.183 4.367 4.550 0.000 0.000 0.289 10 Y C 2.389 178.292 175.900 0.004 0.000 1.119 10 Y CA 1.681 59.776 58.100 -0.008 0.000 1.116 10 Y CB -0.285 38.169 38.460 -0.011 0.000 1.004 10 Y HN -0.089 nan 8.280 nan 0.000 0.501 11 Q N 0.622 120.419 119.800 -0.006 0.000 2.014 11 Q HA -0.262 4.078 4.340 0.000 0.000 0.207 11 Q C 2.040 178.026 176.000 -0.024 0.000 0.993 11 Q CA 2.554 58.317 55.803 -0.068 0.000 0.850 11 Q CB -0.573 28.112 28.738 -0.089 0.000 0.916 11 Q HN 0.562 nan 8.270 nan 0.000 0.417 12 N N -0.173 118.522 118.700 -0.007 0.000 2.091 12 N HA -0.237 4.503 4.740 0.000 0.000 0.193 12 N C 1.512 177.028 175.510 0.010 0.000 1.021 12 N CA 1.483 54.573 53.050 0.066 0.000 0.862 12 N CB -0.063 38.443 38.487 0.031 0.000 1.018 12 N HN 0.304 nan 8.380 nan 0.000 0.429 13 E N 0.558 120.720 120.200 -0.064 0.000 2.285 13 E HA -0.157 4.193 4.350 0.000 0.000 0.194 13 E C 1.756 178.265 176.600 -0.152 0.000 0.997 13 E CA 0.542 56.887 56.400 -0.090 0.000 0.845 13 E CB 0.186 29.841 29.700 -0.074 0.000 0.782 13 E HN 0.279 nan 8.360 nan 0.000 0.491 14 K N 0.371 120.626 120.400 -0.242 0.000 1.991 14 K HA -0.154 4.166 4.320 0.000 0.000 0.207 14 K C 2.167 178.692 176.600 -0.125 0.000 1.045 14 K CA 0.949 57.090 56.287 -0.243 0.000 0.937 14 K CB -0.297 31.995 32.500 -0.346 0.000 0.720 14 K HN 0.085 nan 8.250 nan 0.000 0.438 15 L N 1.609 122.797 121.223 -0.058 0.000 1.976 15 L HA -0.266 4.075 4.340 0.000 0.000 0.223 15 L C 2.360 179.169 176.870 -0.101 0.000 1.081 15 L CA 2.521 57.318 54.840 -0.071 0.000 0.784 15 L CB -1.250 40.794 42.059 -0.025 0.000 0.896 15 L HN 0.409 nan 8.230 nan 0.000 0.438 16 A N -0.538 122.240 122.820 -0.069 0.000 1.881 16 A HA -0.389 3.932 4.320 0.000 0.000 0.219 16 A C 2.170 179.704 177.584 -0.084 0.000 1.215 16 A CA 2.622 54.616 52.037 -0.073 0.000 0.648 16 A CB -1.326 17.644 19.000 -0.051 0.000 0.832 16 A HN 0.730 nan 8.150 nan 0.000 0.455 17 N N -0.727 117.923 118.700 -0.084 0.000 2.521 17 N HA -0.028 4.712 4.740 0.000 0.000 0.188 17 N C 1.395 176.850 175.510 -0.092 0.000 1.146 17 N CA 0.935 53.937 53.050 -0.080 0.000 0.893 17 N CB -0.086 38.360 38.487 -0.069 0.000 0.975 17 N HN 0.678 nan 8.380 nan 0.000 0.451 18 E N -0.298 119.835 120.200 -0.112 0.000 2.033 18 E HA -0.125 4.226 4.350 0.000 0.000 0.189 18 E C 1.518 178.026 176.600 -0.152 0.000 0.979 18 E CA 0.574 56.893 56.400 -0.134 0.000 0.802 18 E CB -0.106 29.501 29.700 -0.156 0.000 0.763 18 E HN 0.256 nan 8.360 nan 0.000 0.449 19 L N 2.221 123.352 121.223 -0.153 0.000 1.944 19 L HA -0.261 4.080 4.340 0.000 0.000 0.218 19 L C 2.302 179.100 176.870 -0.121 0.000 1.075 19 L CA 2.113 56.863 54.840 -0.150 0.000 0.767 19 L CB -0.760 41.219 42.059 -0.133 0.000 0.890 19 L HN -0.073 nan 8.230 nan 0.000 0.434 20 K N -0.355 119.989 120.400 -0.093 0.000 2.071 20 K HA -0.243 4.077 4.320 0.000 0.000 0.217 20 K C 2.196 178.749 176.600 -0.080 0.000 1.054 20 K CA 2.255 58.499 56.287 -0.071 0.000 0.937 20 K CB -1.120 31.345 32.500 -0.058 0.000 0.719 20 K HN 0.398 nan 8.250 nan 0.000 0.454 21 S N -0.170 115.474 115.700 -0.093 0.000 2.413 21 S HA -0.160 4.311 4.470 0.000 0.000 0.237 21 S C 1.677 176.203 174.600 -0.123 0.000 1.044 21 S CA 1.661 59.803 58.200 -0.096 0.000 1.024 21 S CB -0.291 62.846 63.200 -0.104 0.000 0.829 21 S HN 0.329 nan 8.310 nan 0.000 0.475 22 L N 0.180 121.300 121.223 -0.172 0.000 2.071 22 L HA 0.061 4.401 4.340 0.000 0.000 0.201 22 L C 2.231 179.023 176.870 -0.131 0.000 1.076 22 L CA 0.705 55.383 54.840 -0.269 0.000 0.755 22 L CB -0.533 41.286 42.059 -0.398 0.000 0.915 22 L HN 0.237 nan 8.230 nan 0.000 0.445 23 L N -0.081 121.100 121.223 -0.072 0.000 2.089 23 L HA -0.310 4.030 4.340 0.000 0.000 0.213 23 L C 2.261 179.142 176.870 0.019 0.000 1.079 23 L CA 1.097 55.939 54.840 0.003 0.000 0.758 23 L CB -0.673 41.381 42.059 -0.009 0.000 0.891 23 L HN 0.371 nan 8.230 nan 0.000 0.433 24 D N 0.730 121.125 120.400 -0.009 0.000 2.242 24 D HA -0.229 4.411 4.640 0.000 0.000 0.193 24 D C 1.238 177.556 176.300 0.031 0.000 1.005 24 D CA 1.878 55.879 54.000 0.002 0.000 0.856 24 D CB -0.249 40.541 40.800 -0.016 0.000 1.001 24 D HN 0.560 nan 8.370 nan 0.000 0.452 25 E N 0.724 120.950 120.200 0.043 0.000 2.422 25 E HA 0.126 4.476 4.350 0.000 0.000 0.267 25 E C 1.256 177.987 176.600 0.219 0.000 1.466 25 E CA -0.213 56.243 56.400 0.094 0.000 1.767 25 E CB 0.170 29.919 29.700 0.082 0.000 1.471 25 E HN 0.143 nan 8.360 nan 0.000 0.446 26 L N 0.913 122.253 121.223 0.196 0.000 2.022 26 L HA 0.022 4.362 4.340 0.000 0.000 0.204 26 L C 1.833 178.739 176.870 0.060 0.000 1.076 26 L CA 2.036 57.011 54.840 0.224 0.000 0.749 26 L CB -1.113 41.043 42.059 0.163 0.000 0.903 26 L HN 0.295 nan 8.230 nan 0.000 0.439 27 N N -0.176 118.548 118.700 0.040 0.000 2.069 27 N HA -0.240 4.500 4.740 0.000 0.000 0.196 27 N C 1.751 177.257 175.510 -0.007 0.000 1.024 27 N CA 2.318 55.372 53.050 0.008 0.000 0.869 27 N CB -0.543 37.950 38.487 0.011 0.000 1.035 27 N HN 0.299 nan 8.380 nan 0.000 0.434 28 V N 0.489 120.408 119.914 0.009 0.000 2.282 28 V HA -0.286 3.834 4.120 0.000 0.000 0.249 28 V C 2.292 178.362 176.094 -0.039 0.000 1.057 28 V CA 2.154 64.453 62.300 -0.002 0.000 1.032 28 V CB -0.983 30.853 31.823 0.022 0.000 0.645 28 V HN 0.501 nan 8.190 nan 0.000 0.447 29 N N 0.466 119.122 118.700 -0.073 0.000 2.022 29 N HA -0.229 4.511 4.740 0.000 0.000 0.194 29 N C 1.908 177.316 175.510 -0.170 0.000 1.057 29 N CA 2.115 55.048 53.050 -0.196 0.000 0.849 29 N CB -0.467 37.721 38.487 -0.498 0.000 1.044 29 N HN 0.552 nan 8.380 nan 0.000 0.424 30 E N -0.740 119.369 120.200 -0.151 0.000 2.233 30 E HA -0.257 4.093 4.350 0.000 0.000 0.210 30 E C 1.830 178.386 176.600 -0.073 0.000 1.046 30 E CA 1.458 57.797 56.400 -0.101 0.000 0.844 30 E CB -0.306 29.357 29.700 -0.063 0.000 0.741 30 E HN 0.333 nan 8.360 nan 0.000 0.465 31 L N -0.343 120.844 121.223 -0.061 0.000 2.179 31 L HA 0.033 4.373 4.340 0.000 0.000 0.208 31 L C 2.135 178.977 176.870 -0.047 0.000 1.096 31 L CA 1.480 56.294 54.840 -0.042 0.000 0.779 31 L CB -0.340 41.702 42.059 -0.030 0.000 0.922 31 L HN 0.226 nan 8.230 nan 0.000 0.443 32 A N -1.452 121.327 122.820 -0.068 0.000 2.119 32 A HA -0.152 4.169 4.320 0.000 0.000 0.217 32 A C 2.342 179.880 177.584 -0.077 0.000 1.153 32 A CA 1.560 53.553 52.037 -0.073 0.000 0.692 32 A CB -0.963 17.981 19.000 -0.094 0.000 0.799 32 A HN 0.527 nan 8.150 nan 0.000 0.458 33 T N -2.744 111.766 114.554 -0.073 0.000 2.867 33 T HA 0.027 4.378 4.350 0.000 0.000 0.268 33 T C 1.934 176.634 174.700 -0.001 0.000 1.057 33 T CA 1.590 63.666 62.100 -0.039 0.000 1.136 33 T CB -0.879 67.974 68.868 -0.026 0.000 0.874 33 T HN 0.423 nan 8.240 nan 0.000 0.466 34 G N 2.157 110.951 108.800 -0.011 0.000 2.649 34 G HA2 -0.359 3.601 3.960 0.000 0.000 0.220 34 G HA3 -0.359 3.601 3.960 0.000 0.000 0.220 34 G C 2.000 176.909 174.900 0.015 0.000 1.189 34 G CA 2.183 47.284 45.100 0.002 0.000 0.777 34 G HN 0.776 nan 8.290 nan 0.000 0.602 35 S N 0.471 116.175 115.700 0.008 0.000 2.382 35 S HA 0.093 4.563 4.470 0.000 0.000 0.228 35 S C 1.324 175.950 174.600 0.044 0.000 1.027 35 S CA 0.396 58.607 58.200 0.019 0.000 0.991 35 S CB -0.432 62.772 63.200 0.007 0.000 0.823 35 S HN 0.290 nan 8.310 nan 0.000 0.469 36 L N 2.143 123.398 121.223 0.054 0.000 2.473 36 L HA 0.222 4.562 4.340 0.000 0.000 0.268 36 L C 0.553 177.567 176.870 0.240 0.000 1.215 36 L CA -0.526 54.408 54.840 0.157 0.000 0.823 36 L CB -0.212 41.911 42.059 0.107 0.000 1.099 36 L HN 0.179 nan 8.230 nan 0.000 0.483 37 N N 0.685 119.582 118.700 0.328 0.000 2.441 37 N HA -0.059 4.681 4.740 0.000 0.000 0.251 37 N C 1.305 176.874 175.510 0.098 0.000 1.242 37 N CA 0.401 53.546 53.050 0.159 0.000 0.898 37 N CB 1.049 39.590 38.487 0.091 0.000 1.100 37 N HN 0.741 nan 8.380 nan 0.000 0.443 38 T N 0.800 115.383 114.554 0.048 0.000 2.802 38 T HA -0.266 4.084 4.350 0.000 0.000 0.269 38 T C 1.758 176.471 174.700 0.022 0.000 1.062 38 T CA 1.340 63.460 62.100 0.033 0.000 1.133 38 T CB -0.488 68.394 68.868 0.023 0.000 0.852 38 T HN 0.546 nan 8.240 nan 0.000 0.485 39 Y N 1.758 121.948 120.300 -0.184 0.000 1.979 39 Y HA -0.250 4.300 4.550 0.000 0.000 0.262 39 Y C 2.049 177.860 175.900 -0.149 0.000 1.142 39 Y CA 1.588 59.547 58.100 -0.235 0.000 1.096 39 Y CB -1.391 36.793 38.460 -0.459 0.000 0.958 39 Y HN 0.283 nan 8.280 nan 0.000 0.484 40 Y N 0.841 121.058 120.300 -0.140 0.000 2.073 40 Y HA -0.411 4.139 4.550 0.000 0.000 0.270 40 Y C 2.801 178.513 175.900 -0.313 0.000 1.226 40 Y CA 2.346 60.248 58.100 -0.330 0.000 1.117 40 Y CB -1.237 37.159 38.460 -0.107 0.000 0.939 40 Y HN 0.247 nan 8.280 nan 0.000 0.504 41 K N 0.458 120.842 120.400 -0.026 0.000 1.991 41 K HA -0.270 4.050 4.320 0.000 0.000 0.212 41 K C 2.407 178.945 176.600 -0.103 0.000 1.049 41 K CA 1.780 58.035 56.287 -0.054 0.000 0.932 41 K CB -0.311 32.179 32.500 -0.017 0.000 0.717 41 K HN 0.265 nan 8.250 nan 0.000 0.441 42 R N 0.005 120.442 120.500 -0.106 0.000 2.154 42 R HA -0.155 4.185 4.340 0.000 0.000 0.248 42 R C 1.626 177.843 176.300 -0.139 0.000 1.155 42 R CA 2.158 58.205 56.100 -0.089 0.000 0.979 42 R CB -0.278 30.003 30.300 -0.032 0.000 0.869 42 R HN 0.271 nan 8.270 nan 0.000 0.452 43 T N 0.858 115.228 114.554 -0.308 0.000 2.781 43 T HA -0.013 4.337 4.350 0.000 0.000 0.252 43 T C 1.751 176.346 174.700 -0.174 0.000 1.039 43 T CA 1.031 62.935 62.100 -0.328 0.000 1.147 43 T CB -0.170 68.242 68.868 -0.761 0.000 0.865 43 T HN 0.255 nan 8.240 nan 0.000 0.423 44 I N 1.060 121.525 120.570 -0.175 0.000 2.264 44 I HA -0.223 3.947 4.170 0.000 0.000 0.248 44 I C 2.241 178.317 176.117 -0.069 0.000 1.111 44 I CA 1.516 62.748 61.300 -0.114 0.000 1.382 44 I CB -0.081 37.833 38.000 -0.143 0.000 1.060 44 I HN 0.188 nan 8.210 nan 0.000 0.418 45 K N 0.587 120.947 120.400 -0.066 0.000 2.063 45 K HA -0.173 4.147 4.320 0.000 0.000 0.208 45 K C 1.974 178.560 176.600 -0.023 0.000 1.048 45 K CA 1.738 58.002 56.287 -0.038 0.000 0.928 45 K CB -0.255 32.224 32.500 -0.036 0.000 0.713 45 K HN 0.441 nan 8.250 nan 0.000 0.442 46 I N 0.871 121.425 120.570 -0.026 0.000 2.353 46 I HA -0.186 3.984 4.170 0.000 0.000 0.248 46 I C 2.119 178.239 176.117 0.005 0.000 1.119 46 I CA 0.844 62.137 61.300 -0.011 0.000 1.417 46 I CB -0.235 37.760 38.000 -0.009 0.000 1.078 46 I HN 0.014 nan 8.210 nan 0.000 0.421 47 S N 1.136 116.839 115.700 0.006 0.000 2.383 47 S HA -0.073 4.397 4.470 0.000 0.000 0.227 47 S C 2.182 176.810 174.600 0.047 0.000 1.026 47 S CA 1.235 59.454 58.200 0.033 0.000 0.981 47 S CB -0.686 62.539 63.200 0.041 0.000 0.818 47 S HN 0.619 nan 8.310 nan 0.000 0.472 48 G N 1.281 110.102 108.800 0.035 0.000 2.480 48 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 48 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 48 G C 1.316 176.242 174.900 0.045 0.000 1.200 48 G CA 0.747 45.875 45.100 0.046 0.000 0.782 48 G HN 0.425 nan 8.290 nan 0.000 0.554 49 Q N -0.141 119.679 119.800 0.033 0.000 2.077 49 Q HA -0.156 4.185 4.340 0.000 0.000 0.206 49 Q C 2.593 178.634 176.000 0.069 0.000 0.989 49 Q CA 1.594 57.422 55.803 0.041 0.000 0.853 49 Q CB -0.204 28.543 28.738 0.014 0.000 0.907 49 Q HN 0.469 nan 8.270 nan 0.000 0.418 50 K N -0.028 120.406 120.400 0.057 0.000 2.032 50 K HA -0.279 4.041 4.320 0.000 0.000 0.218 50 K C 1.952 178.612 176.600 0.099 0.000 1.054 50 K CA 1.476 57.810 56.287 0.079 0.000 0.941 50 K CB -0.294 32.241 32.500 0.057 0.000 0.720 50 K HN 0.217 nan 8.250 nan 0.000 0.449 51 A N 1.546 124.403 122.820 0.062 0.000 1.885 51 A HA -0.330 3.991 4.320 0.000 0.000 0.215 51 A C 2.155 179.765 177.584 0.044 0.000 1.255 51 A CA 2.468 54.526 52.037 0.035 0.000 0.692 51 A CB -1.049 17.967 19.000 0.027 0.000 0.842 51 A HN 0.594 nan 8.150 nan 0.000 0.465 52 M N -2.303 117.328 119.600 0.051 0.000 2.153 52 M HA -0.271 4.209 4.480 0.000 0.000 0.253 52 M C 2.058 178.407 176.300 0.081 0.000 1.081 52 M CA 2.777 58.108 55.300 0.051 0.000 1.076 52 M CB -0.335 32.298 32.600 0.054 0.000 1.350 52 M HN 0.647 nan 8.290 nan 0.000 0.401 53 Y N 0.217 120.514 120.300 -0.006 0.000 2.184 53 Y HA -0.052 4.498 4.550 0.000 0.000 0.290 53 Y C 2.244 178.139 175.900 -0.008 0.000 1.129 53 Y CA 1.654 59.751 58.100 -0.005 0.000 1.144 53 Y CB -0.720 37.739 38.460 -0.002 0.000 0.995 53 Y HN 0.305 nan 8.280 nan 0.000 0.513 54 A N 0.562 123.412 122.820 0.050 0.000 1.873 54 A HA -0.239 4.081 4.320 0.000 0.000 0.218 54 A C 2.189 179.704 177.584 -0.115 0.000 1.193 54 A CA 1.989 53.994 52.037 -0.053 0.000 0.629 54 A CB -1.407 17.598 19.000 0.009 0.000 0.826 54 A HN 0.539 nan 8.150 nan 0.000 0.447 55 L N 0.039 121.217 121.223 -0.075 0.000 1.990 55 L HA -0.185 4.156 4.340 0.000 0.000 0.213 55 L C 2.199 179.009 176.870 -0.099 0.000 1.072 55 L CA 2.358 57.151 54.840 -0.078 0.000 0.755 55 L CB -0.745 41.282 42.059 -0.053 0.000 0.889 55 L HN 0.362 nan 8.230 nan 0.000 0.432 56 K N -0.564 119.766 120.400 -0.117 0.000 2.209 56 K HA -0.106 4.214 4.320 0.000 0.000 0.204 56 K C 1.988 178.478 176.600 -0.184 0.000 1.048 56 K CA 1.425 57.635 56.287 -0.129 0.000 0.940 56 K CB -0.236 32.197 32.500 -0.112 0.000 0.729 56 K HN 0.638 nan 8.250 nan 0.000 0.451 57 S N 0.365 115.896 115.700 -0.281 0.000 2.522 57 S HA -0.004 4.466 4.470 0.000 0.000 0.227 57 S C 0.554 175.066 174.600 -0.146 0.000 0.986 57 S CA 0.206 58.227 58.200 -0.298 0.000 0.929 57 S CB 0.076 63.000 63.200 -0.460 0.000 0.769 57 S HN 0.055 nan 8.310 nan 0.000 0.529 58 K N 1.425 121.762 120.400 -0.104 0.000 3.020 58 K HA -0.161 4.159 4.320 0.000 0.000 0.266 58 K C -0.543 176.052 176.600 -0.010 0.000 1.067 58 K CA 1.280 57.538 56.287 -0.047 0.000 0.780 58 K CB -2.310 30.166 32.500 -0.041 0.000 1.220 58 K HN 0.795 nan 8.250 nan 0.000 0.483 59 D N -0.660 119.731 120.400 -0.014 0.000 2.256 59 D HA 0.181 4.822 4.640 0.000 0.000 0.240 59 D C 0.972 177.320 176.300 0.079 0.000 1.062 59 D CA -0.616 53.407 54.000 0.039 0.000 0.832 59 D CB 0.589 41.396 40.800 0.012 0.000 1.135 59 D HN -0.098 nan 8.370 nan 0.000 0.484 60 F N 4.431 124.369 119.950 -0.020 0.000 2.043 60 F HA -0.159 4.368 4.527 0.000 0.000 0.297 60 F C 2.227 178.028 175.800 0.001 0.000 1.121 60 F CA 1.860 59.852 58.000 -0.013 0.000 1.199 60 F CB -0.118 38.879 39.000 -0.004 0.000 0.968 60 F HN 0.471 nan 8.300 nan 0.000 0.478 61 K N 0.460 120.907 120.400 0.078 0.000 1.975 61 K HA -0.275 4.045 4.320 0.000 0.000 0.225 61 K C 2.086 178.647 176.600 -0.064 0.000 1.050 61 K CA 2.489 58.775 56.287 -0.001 0.000 0.992 61 K CB -0.325 32.217 32.500 0.071 0.000 0.738 61 K HN 0.145 nan 8.250 nan 0.000 0.446 62 K N -0.002 120.392 120.400 -0.010 0.000 2.163 62 K HA -0.260 4.060 4.320 0.000 0.000 0.210 62 K C 2.255 178.826 176.600 -0.048 0.000 1.048 62 K CA 2.193 58.481 56.287 0.000 0.000 0.928 62 K CB -0.275 32.240 32.500 0.024 0.000 0.716 62 K HN 0.354 nan 8.250 nan 0.000 0.459 63 M N 0.050 119.585 119.600 -0.108 0.000 2.156 63 M HA -0.136 4.345 4.480 0.000 0.000 0.264 63 M C 2.571 178.736 176.300 -0.225 0.000 1.067 63 M CA 1.272 56.479 55.300 -0.155 0.000 1.131 63 M CB -0.076 32.428 32.600 -0.161 0.000 1.368 63 M HN 0.170 nan 8.290 nan 0.000 0.416 64 S N 0.029 115.530 115.700 -0.331 0.000 2.348 64 S HA -0.166 4.304 4.470 0.000 0.000 0.219 64 S C 1.673 176.213 174.600 -0.100 0.000 1.033 64 S CA 1.435 59.445 58.200 -0.318 0.000 0.974 64 S CB -0.227 62.711 63.200 -0.436 0.000 0.868 64 S HN 0.457 nan 8.310 nan 0.000 0.459 65 E N 0.635 120.812 120.200 -0.038 0.000 2.113 65 E HA -0.259 4.092 4.350 0.000 0.000 0.210 65 E C 2.052 178.687 176.600 0.057 0.000 1.040 65 E CA 1.673 58.104 56.400 0.052 0.000 0.847 65 E CB -0.524 29.191 29.700 0.025 0.000 0.755 65 E HN 0.601 nan 8.360 nan 0.000 0.459 66 A N 1.006 123.827 122.820 0.001 0.000 1.902 66 A HA -0.243 4.077 4.320 0.000 0.000 0.217 66 A C 2.091 179.647 177.584 -0.047 0.000 1.181 66 A CA 1.920 53.956 52.037 -0.002 0.000 0.623 66 A CB -0.648 18.348 19.000 -0.006 0.000 0.818 66 A HN 0.329 nan 8.150 nan 0.000 0.443 67 K N -1.791 118.523 120.400 -0.143 0.000 2.107 67 K HA -0.268 4.052 4.320 0.000 0.000 0.211 67 K C 1.718 178.151 176.600 -0.278 0.000 1.049 67 K CA 2.317 58.439 56.287 -0.276 0.000 0.927 67 K CB -0.387 31.835 32.500 -0.463 0.000 0.714 67 K HN 0.535 nan 8.250 nan 0.000 0.452 68 Y N 0.796 121.067 120.300 -0.049 0.000 2.231 68 Y HA -0.040 4.510 4.550 0.000 0.000 0.294 68 Y C 2.652 178.557 175.900 0.009 0.000 1.120 68 Y CA 0.804 58.889 58.100 -0.024 0.000 1.141 68 Y CB -0.439 38.006 38.460 -0.025 0.000 1.022 68 Y HN 0.089 nan 8.280 nan 0.000 0.523 69 Q N 0.029 119.929 119.800 0.166 0.000 2.045 69 Q HA -0.316 4.024 4.340 0.000 0.000 0.215 69 Q C 2.347 178.424 176.000 0.129 0.000 1.026 69 Q CA 2.419 58.295 55.803 0.122 0.000 0.885 69 Q CB -1.017 27.773 28.738 0.087 0.000 0.984 69 Q HN 0.433 nan 8.270 nan 0.000 0.414 70 L N 0.871 122.161 121.223 0.112 0.000 2.131 70 L HA -0.218 4.122 4.340 0.000 0.000 0.210 70 L C 2.444 179.456 176.870 0.238 0.000 1.092 70 L CA 1.762 56.717 54.840 0.191 0.000 0.759 70 L CB -0.433 41.701 42.059 0.125 0.000 0.903 70 L HN 0.219 nan 8.230 nan 0.000 0.435 71 Q N 0.160 120.010 119.800 0.083 0.000 2.020 71 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 71 Q C 2.291 178.393 176.000 0.170 0.000 0.982 71 Q CA 2.142 57.983 55.803 0.064 0.000 0.838 71 Q CB -0.294 28.469 28.738 0.041 0.000 0.899 71 Q HN 0.491 nan 8.270 nan 0.000 0.423 72 K N -0.356 120.147 120.400 0.172 0.000 1.987 72 K HA -0.213 4.107 4.320 0.000 0.000 0.216 72 K C 2.045 178.743 176.600 0.162 0.000 1.051 72 K CA 1.798 58.179 56.287 0.156 0.000 0.942 72 K CB -0.577 32.008 32.500 0.142 0.000 0.722 72 K HN 0.340 nan 8.250 nan 0.000 0.444 73 I N 0.623 121.290 120.570 0.163 0.000 2.335 73 I HA -0.269 3.901 4.170 0.000 0.000 0.251 73 I C 1.701 177.858 176.117 0.067 0.000 1.129 73 I CA 1.523 62.892 61.300 0.116 0.000 1.402 73 I CB -0.292 37.739 38.000 0.053 0.000 1.069 73 I HN 0.268 nan 8.210 nan 0.000 0.424 74 Y N 0.570 120.881 120.300 0.017 0.000 2.574 74 Y HA -0.087 4.463 4.550 0.000 0.000 0.294 74 Y C 1.680 177.574 175.900 -0.009 0.000 1.142 74 Y CA 1.180 59.277 58.100 -0.005 0.000 1.314 74 Y CB -0.085 38.371 38.460 -0.006 0.000 0.991 74 Y HN 0.317 nan 8.280 nan 0.000 0.555 75 N N -1.379 117.407 118.700 0.143 0.000 2.159 75 N HA 0.026 4.767 4.740 0.000 0.000 0.217 75 N C 0.795 176.337 175.510 0.054 0.000 1.223 75 N CA 0.224 53.325 53.050 0.085 0.000 0.896 75 N CB 0.301 38.843 38.487 0.092 0.000 1.064 75 N HN 0.382 nan 8.380 nan 0.000 0.518 76 E N 0.201 120.442 120.200 0.068 0.000 2.442 76 E HA 0.117 4.468 4.350 0.000 0.000 0.195 76 E C 1.055 177.619 176.600 -0.060 0.000 1.030 76 E CA 0.237 56.702 56.400 0.108 0.000 0.869 76 E CB 0.465 30.317 29.700 0.254 0.000 0.857 76 E HN 0.185 nan 8.360 nan 0.000 0.505 77 I N 0.772 121.258 120.570 -0.140 0.000 2.429 77 I HA -0.118 4.052 4.170 0.000 0.000 0.247 77 I C 1.850 177.851 176.117 -0.195 0.000 1.099 77 I CA 0.975 62.100 61.300 -0.291 0.000 1.422 77 I CB -0.907 36.945 38.000 -0.246 0.000 1.112 77 I HN -0.007 nan 8.210 nan 0.000 0.430 78 D N 1.312 121.658 120.400 -0.091 0.000 2.088 78 D HA -0.209 4.432 4.640 0.000 0.000 0.191 78 D C 2.090 178.353 176.300 -0.062 0.000 0.992 78 D CA 1.324 55.289 54.000 -0.057 0.000 0.831 78 D CB 0.054 40.847 40.800 -0.012 0.000 0.973 78 D HN 0.079 nan 8.370 nan 0.000 0.447 79 E N 0.040 120.217 120.200 -0.039 0.000 2.169 79 E HA -0.258 4.092 4.350 0.000 0.000 0.202 79 E C 1.912 178.483 176.600 -0.048 0.000 1.016 79 E CA 1.151 57.536 56.400 -0.025 0.000 0.817 79 E CB -0.462 29.244 29.700 0.010 0.000 0.736 79 E HN 0.335 nan 8.360 nan 0.000 0.462 80 A N 0.625 123.381 122.820 -0.106 0.000 1.841 80 A HA -0.117 4.203 4.320 0.000 0.000 0.214 80 A C 2.347 179.865 177.584 -0.110 0.000 1.195 80 A CA 1.233 53.184 52.037 -0.142 0.000 0.611 80 A CB -0.742 18.000 19.000 -0.430 0.000 0.835 80 A HN 0.237 nan 8.150 nan 0.000 0.443 81 L N -0.606 120.542 121.223 -0.124 0.000 2.549 81 L HA -0.085 4.255 4.340 0.000 0.000 0.229 81 L C 2.252 179.086 176.870 -0.058 0.000 1.158 81 L CA 0.800 55.591 54.840 -0.081 0.000 0.842 81 L CB -0.194 41.819 42.059 -0.076 0.000 0.952 81 L HN 0.346 nan 8.230 nan 0.000 0.452 82 K N -0.247 120.114 120.400 -0.066 0.000 2.137 82 K HA -0.008 4.312 4.320 0.000 0.000 0.202 82 K C 1.948 178.472 176.600 -0.126 0.000 1.052 82 K CA 1.193 57.436 56.287 -0.074 0.000 0.961 82 K CB 0.035 32.502 32.500 -0.056 0.000 0.741 82 K HN 0.312 nan 8.250 nan 0.000 0.452 83 S N 1.172 116.807 115.700 -0.107 0.000 2.803 83 S HA -0.009 4.461 4.470 0.000 0.000 0.226 83 S C 1.172 175.673 174.600 -0.165 0.000 0.962 83 S CA 0.734 58.854 58.200 -0.133 0.000 0.968 83 S CB 0.018 63.177 63.200 -0.068 0.000 0.786 83 S HN 0.149 nan 8.310 nan 0.000 0.527 84 K N -0.613 119.685 120.400 -0.171 0.000 2.585 84 K HA 0.329 4.649 4.320 0.000 0.000 0.210 84 K C -0.811 175.827 176.600 0.064 0.000 1.294 84 K CA -0.474 55.775 56.287 -0.064 0.000 1.025 84 K CB 0.182 32.688 32.500 0.010 0.000 1.076 84 K HN 0.200 nan 8.250 nan 0.000 0.613 85 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 85 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 85 Y CA 0.000 58.097 58.100 -0.006 0.000 1.940 85 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 85 Y HN 0.000 nan 8.280 nan 0.000 0.758