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 2c9w_1_C DATA FIRST_RESID 17 DATA SEQUENCE MYVKLISSDG HEFIVKREHA LTSGTIKAMX XXXXXXXXXX XNEVNFREIP DATA SEQUENCE SHVLSKVCMY FTYKVRYTXX XXEIPEFPIA PEIALELLMA ANFLDC 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.086 176.300 -0.357 0.000 1.140 17 M CA 0.000 55.187 55.300 -0.188 0.000 0.988 17 M CB 0.000 32.537 32.600 -0.105 0.000 1.302 18 Y N 0.749 121.042 120.300 -0.012 0.000 2.509 18 Y HA 0.637 5.187 4.550 0.000 0.000 0.341 18 Y C 0.165 176.078 175.900 0.021 0.000 1.038 18 Y CA -1.006 57.094 58.100 0.001 0.000 1.089 18 Y CB 1.527 39.993 38.460 0.010 0.000 1.241 18 Y HN 0.050 nan 8.280 nan 0.000 0.468 19 V N -0.678 119.365 119.914 0.215 0.000 2.960 19 V HA 0.644 4.764 4.120 0.000 0.000 0.315 19 V C -1.063 175.148 176.094 0.194 0.000 1.087 19 V CA -1.422 60.977 62.300 0.164 0.000 0.982 19 V CB 1.943 33.839 31.823 0.122 0.000 1.039 19 V HN 0.742 nan 8.190 nan 0.000 0.437 20 K N 2.502 122.996 120.400 0.156 0.000 2.235 20 K HA 0.711 5.031 4.320 0.000 0.000 0.266 20 K C -1.492 175.230 176.600 0.203 0.000 0.980 20 K CA -0.704 55.683 56.287 0.168 0.000 0.849 20 K CB 1.336 33.898 32.500 0.104 0.000 1.098 20 K HN 0.829 nan 8.250 nan 0.000 0.445 21 L N 6.467 127.878 121.223 0.313 0.000 2.325 21 L HA 0.502 4.842 4.340 0.000 0.000 0.281 21 L C -0.494 176.649 176.870 0.456 0.000 1.004 21 L CA -0.864 54.224 54.840 0.414 0.000 0.823 21 L CB 1.457 43.860 42.059 0.574 0.000 1.236 21 L HN 0.539 nan 8.230 nan 0.000 0.415 22 I N 2.259 123.028 120.570 0.332 0.000 2.354 22 I HA 0.285 4.455 4.170 0.000 0.000 0.292 22 I C 0.696 177.032 176.117 0.365 0.000 0.989 22 I CA -0.280 61.190 61.300 0.282 0.000 1.188 22 I CB 1.968 40.042 38.000 0.122 0.000 1.342 22 I HN 0.683 nan 8.210 nan 0.000 0.457 23 S N 3.159 119.099 115.700 0.401 0.000 2.624 23 S HA 0.141 4.611 4.470 0.000 0.000 0.263 23 S C 1.337 176.072 174.600 0.225 0.000 1.287 23 S CA -0.127 58.282 58.200 0.349 0.000 0.990 23 S CB 1.388 64.823 63.200 0.393 0.000 0.950 23 S HN 0.753 nan 8.310 nan 0.000 0.561 24 S N 0.655 116.457 115.700 0.171 0.000 2.383 24 S HA -0.203 4.267 4.470 0.000 0.000 0.229 24 S C 1.166 175.829 174.600 0.106 0.000 1.030 24 S CA 1.293 59.561 58.200 0.113 0.000 1.002 24 S CB -0.985 62.261 63.200 0.076 0.000 0.829 24 S HN 0.914 nan 8.310 nan 0.000 0.467 25 D N 0.571 121.054 120.400 0.138 0.000 2.336 25 D HA 0.221 4.861 4.640 0.000 0.000 0.229 25 D C 1.351 177.718 176.300 0.112 0.000 1.061 25 D CA 0.637 54.717 54.000 0.133 0.000 0.875 25 D CB -0.612 40.295 40.800 0.177 0.000 0.904 25 D HN 0.681 nan 8.370 nan 0.000 0.525 26 G N 0.255 109.122 108.800 0.110 0.000 2.157 26 G HA2 -0.245 3.715 3.960 0.000 0.000 0.239 26 G HA3 -0.245 3.715 3.960 0.000 0.000 0.239 26 G C 0.004 174.883 174.900 -0.035 0.000 0.982 26 G CA -0.274 44.846 45.100 0.034 0.000 0.650 26 G HN 0.538 nan 8.290 nan 0.000 0.527 27 H N 1.350 120.416 119.070 -0.008 0.000 2.764 27 H HA 0.290 4.846 4.556 0.000 0.000 0.341 27 H C 0.173 175.345 175.328 -0.260 0.000 1.072 27 H CA 0.587 56.528 56.048 -0.178 0.000 1.444 27 H CB 0.686 30.318 29.762 -0.217 0.000 1.458 27 H HN 0.509 nan 8.280 nan 0.000 0.572 28 E N 4.004 124.034 120.200 -0.284 0.000 2.113 28 E HA 0.209 4.560 4.350 0.000 0.000 0.273 28 E C -0.883 175.514 176.600 -0.338 0.000 0.924 28 E CA -0.458 55.837 56.400 -0.176 0.000 0.764 28 E CB 1.019 30.668 29.700 -0.085 0.000 1.104 28 E HN 0.299 nan 8.360 nan 0.000 0.406 29 F N 2.956 122.996 119.950 0.148 0.000 2.411 29 F HA 0.399 4.927 4.527 0.001 0.000 0.352 29 F C 0.224 176.114 175.800 0.150 0.000 1.123 29 F CA -0.745 57.344 58.000 0.148 0.000 1.044 29 F CB 0.796 39.896 39.000 0.167 0.000 1.135 29 F HN 0.268 nan 8.300 nan 0.000 0.461 30 I N 5.316 126.038 120.570 0.254 0.000 2.312 30 I HA 0.481 4.651 4.170 0.000 0.000 0.290 30 I C -0.549 175.737 176.117 0.281 0.000 1.008 30 I CA -0.882 60.537 61.300 0.198 0.000 1.226 30 I CB 1.019 39.035 38.000 0.028 0.000 1.371 30 I HN 0.389 nan 8.210 nan 0.000 0.468 31 V N 2.511 122.642 119.914 0.361 0.000 2.962 31 V HA 0.534 4.654 4.120 0.000 0.000 0.313 31 V C -0.301 175.962 176.094 0.282 0.000 1.099 31 V CA -1.277 61.238 62.300 0.359 0.000 0.971 31 V CB 1.805 33.843 31.823 0.358 0.000 1.028 31 V HN 0.580 nan 8.190 nan 0.000 0.430 32 K N 1.813 122.200 120.400 -0.022 0.000 2.484 32 K HA 0.146 4.466 4.320 0.000 0.000 0.280 32 K C 1.251 177.730 176.600 -0.202 0.000 1.013 32 K CA 0.240 56.267 56.287 -0.433 0.000 1.029 32 K CB 0.599 32.612 32.500 -0.812 0.000 0.902 32 K HN 0.745 nan 8.250 nan 0.000 0.481 33 R N 2.842 123.227 120.500 -0.192 0.000 2.091 33 R HA -0.253 4.087 4.340 0.000 0.000 0.238 33 R C 1.892 178.146 176.300 -0.078 0.000 1.136 33 R CA 2.156 58.203 56.100 -0.087 0.000 0.959 33 R CB 0.004 30.257 30.300 -0.077 0.000 0.856 33 R HN 0.802 nan 8.270 nan 0.000 0.437 34 E N -0.604 119.546 120.200 -0.082 0.000 2.070 34 E HA -0.270 4.080 4.350 0.000 0.000 0.197 34 E C 1.688 178.328 176.600 0.067 0.000 1.004 34 E CA 1.816 58.213 56.400 -0.003 0.000 0.805 34 E CB -0.089 29.632 29.700 0.034 0.000 0.744 34 E HN 0.499 nan 8.360 nan 0.000 0.451 35 H N 0.062 119.055 119.070 -0.129 0.000 2.321 35 H HA -0.005 4.551 4.556 0.001 0.000 0.300 35 H C 2.013 177.101 175.328 -0.401 0.000 1.087 35 H CA 1.445 57.411 56.048 -0.136 0.000 1.319 35 H CB -0.858 28.912 29.762 0.014 0.000 1.379 35 H HN 0.357 nan 8.280 nan 0.000 0.501 36 A N 0.973 123.647 122.820 -0.244 0.000 1.978 36 A HA -0.132 4.188 4.320 0.000 0.000 0.220 36 A C 2.314 179.577 177.584 -0.535 0.000 1.170 36 A CA 1.319 53.028 52.037 -0.545 0.000 0.636 36 A CB -0.973 17.959 19.000 -0.113 0.000 0.810 36 A HN 0.377 nan 8.150 nan 0.000 0.448 37 L N -0.351 120.703 121.223 -0.281 0.000 2.549 37 L HA -0.103 4.237 4.340 0.000 0.000 0.229 37 L C 2.318 179.070 176.870 -0.197 0.000 1.158 37 L CA 1.011 55.740 54.840 -0.186 0.000 0.842 37 L CB -0.898 41.099 42.059 -0.103 0.000 0.952 37 L HN 0.326 nan 8.230 nan 0.000 0.452 38 T N -0.996 113.373 114.554 -0.308 0.000 2.737 38 T HA -0.182 4.168 4.350 0.000 0.000 0.269 38 T C 1.212 175.871 174.700 -0.069 0.000 1.040 38 T CA 1.175 63.169 62.100 -0.175 0.000 1.142 38 T CB -0.125 68.662 68.868 -0.134 0.000 0.861 38 T HN 0.325 nan 8.240 nan 0.000 0.456 39 S N 0.651 116.254 115.700 -0.161 0.000 2.448 39 S HA 0.409 4.880 4.470 0.000 0.000 0.279 39 S C 1.599 176.184 174.600 -0.024 0.000 1.195 39 S CA -0.311 57.895 58.200 0.011 0.000 1.051 39 S CB 0.986 64.249 63.200 0.106 0.000 0.948 39 S HN 0.368 nan 8.310 nan 0.000 0.493 40 G N 4.056 112.848 108.800 -0.014 0.000 2.442 40 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 40 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 40 G C 1.290 176.165 174.900 -0.041 0.000 1.141 40 G CA 1.329 46.411 45.100 -0.031 0.000 0.763 40 G HN 0.721 nan 8.290 nan 0.000 0.554 41 T N 1.461 115.980 114.554 -0.058 0.000 2.652 41 T HA -0.095 4.256 4.350 0.000 0.000 0.267 41 T C 2.386 177.088 174.700 0.004 0.000 1.039 41 T CA 1.219 63.269 62.100 -0.082 0.000 1.153 41 T CB -0.202 68.543 68.868 -0.205 0.000 0.863 41 T HN 0.270 nan 8.240 nan 0.000 0.428 42 I N 0.843 121.453 120.570 0.067 0.000 2.179 42 I HA -0.190 3.981 4.170 0.000 0.000 0.242 42 I C 2.665 178.798 176.117 0.026 0.000 1.088 42 I CA 1.338 62.698 61.300 0.100 0.000 1.357 42 I CB -0.421 37.665 38.000 0.143 0.000 1.051 42 I HN 0.209 nan 8.210 nan 0.000 0.409 43 K N 1.340 121.733 120.400 -0.011 0.000 2.059 43 K HA -0.265 4.055 4.320 0.000 0.000 0.212 43 K C 2.177 178.768 176.600 -0.015 0.000 1.050 43 K CA 1.905 58.177 56.287 -0.024 0.000 0.927 43 K CB -0.153 32.325 32.500 -0.038 0.000 0.714 43 K HN 0.342 nan 8.250 nan 0.000 0.447 44 A N 1.540 124.350 122.820 -0.016 0.000 1.898 44 A HA -0.059 4.262 4.320 0.000 0.000 0.216 44 A C 1.488 179.068 177.584 -0.006 0.000 1.181 44 A CA 1.346 53.373 52.037 -0.016 0.000 0.620 44 A CB -0.462 18.522 19.000 -0.026 0.000 0.819 44 A HN 0.586 nan 8.150 nan 0.000 0.442 59 E N -0.042 120.174 120.200 0.026 0.000 2.227 59 E HA 0.714 5.064 4.350 0.000 0.000 0.268 59 E C -1.403 175.184 176.600 -0.021 0.000 0.907 59 E CA -0.967 55.447 56.400 0.022 0.000 0.786 59 E CB 3.194 32.902 29.700 0.013 0.000 1.191 59 E HN 0.202 nan 8.360 nan 0.000 0.411 60 V N 2.488 122.368 119.914 -0.056 0.000 2.577 60 V HA 0.251 4.371 4.120 0.000 0.000 0.303 60 V C -0.515 175.361 176.094 -0.364 0.000 1.042 60 V CA -0.992 61.163 62.300 -0.241 0.000 0.872 60 V CB 1.827 33.453 31.823 -0.328 0.000 0.998 60 V HN 0.602 nan 8.190 nan 0.000 0.423 61 N N 3.362 121.854 118.700 -0.346 0.000 2.422 61 N HA 0.443 5.183 4.740 0.000 0.000 0.266 61 N C -1.432 173.866 175.510 -0.353 0.000 1.007 61 N CA -0.278 52.629 53.050 -0.238 0.000 0.941 61 N CB 1.111 39.545 38.487 -0.087 0.000 1.115 61 N HN 0.465 nan 8.380 nan 0.000 0.492 62 F N 2.216 122.223 119.950 0.094 0.000 2.309 62 F HA 0.263 4.791 4.527 0.001 0.000 0.366 62 F C 1.780 177.587 175.800 0.013 0.000 1.104 62 F CA -0.644 57.390 58.000 0.057 0.000 1.179 62 F CB 0.722 39.763 39.000 0.068 0.000 1.437 62 F HN 0.285 nan 8.300 nan 0.000 0.528 63 R N -0.065 120.503 120.500 0.114 0.000 2.193 63 R HA -0.056 4.284 4.340 0.000 0.000 0.229 63 R C 1.067 177.385 176.300 0.030 0.000 1.110 63 R CA 1.050 57.184 56.100 0.057 0.000 0.988 63 R CB -0.518 29.797 30.300 0.025 0.000 0.871 63 R HN 0.526 nan 8.270 nan 0.000 0.458 64 E N -0.657 119.540 120.200 -0.004 0.000 2.538 64 E HA 0.308 4.658 4.350 0.000 0.000 0.207 64 E C -0.124 176.424 176.600 -0.086 0.000 1.002 64 E CA 0.056 56.413 56.400 -0.072 0.000 0.952 64 E CB 0.506 30.103 29.700 -0.172 0.000 1.031 64 E HN 0.409 nan 8.360 nan 0.000 0.476 65 I N 3.384 123.936 120.570 -0.031 0.000 2.411 65 I HA 0.246 4.416 4.170 0.000 0.000 0.284 65 I C -2.462 173.632 176.117 -0.037 0.000 1.012 65 I CA -2.257 58.990 61.300 -0.090 0.000 1.119 65 I CB 2.160 40.059 38.000 -0.168 0.000 1.261 65 I HN -0.261 nan 8.210 nan 0.000 0.448 66 P HA 0.164 nan 4.420 nan 0.000 0.276 66 P C 0.639 177.890 177.300 -0.082 0.000 1.261 66 P CA -0.456 62.617 63.100 -0.045 0.000 0.800 66 P CB 0.956 32.629 31.700 -0.046 0.000 1.066 67 S N -0.214 115.532 115.700 0.076 0.000 2.402 67 S HA -0.212 4.259 4.470 0.000 0.000 0.229 67 S C 1.754 176.359 174.600 0.010 0.000 1.021 67 S CA 1.035 59.319 58.200 0.139 0.000 0.974 67 S CB -1.642 61.611 63.200 0.088 0.000 0.800 67 S HN 0.673 nan 8.310 nan 0.000 0.484 68 H N 0.781 119.842 119.070 -0.014 0.000 2.521 68 H HA 0.124 4.680 4.556 0.000 0.000 0.286 68 H C 1.647 176.931 175.328 -0.072 0.000 1.034 68 H CA 1.232 57.254 56.048 -0.043 0.000 1.278 68 H CB -0.419 29.323 29.762 -0.033 0.000 1.386 68 H HN 0.417 nan 8.280 nan 0.000 0.567 69 V N 0.703 120.314 119.914 -0.504 0.000 2.581 69 V HA -0.109 4.011 4.120 0.000 0.000 0.240 69 V C 2.638 178.535 176.094 -0.328 0.000 1.054 69 V CA 0.639 62.710 62.300 -0.381 0.000 1.076 69 V CB -0.416 31.151 31.823 -0.427 0.000 0.748 69 V HN 0.218 nan 8.190 nan 0.000 0.474 70 L N 1.410 122.416 121.223 -0.361 0.000 2.083 70 L HA -0.142 4.198 4.340 0.000 0.000 0.209 70 L C 2.704 179.118 176.870 -0.761 0.000 1.083 70 L CA 2.485 57.028 54.840 -0.496 0.000 0.752 70 L CB -0.752 41.083 42.059 -0.373 0.000 0.899 70 L HN 0.536 nan 8.230 nan 0.000 0.433 71 S N -1.109 114.154 115.700 -0.729 0.000 2.356 71 S HA -0.270 4.200 4.470 0.000 0.000 0.223 71 S C 2.139 176.555 174.600 -0.308 0.000 1.032 71 S CA 1.332 59.169 58.200 -0.604 0.000 1.005 71 S CB -0.547 62.573 63.200 -0.134 0.000 0.867 71 S HN 0.368 nan 8.310 nan 0.000 0.449 72 K N 1.230 121.505 120.400 -0.208 0.000 2.097 72 K HA 0.101 4.421 4.320 0.000 0.000 0.205 72 K C 1.907 178.456 176.600 -0.085 0.000 1.050 72 K CA 1.177 57.416 56.287 -0.080 0.000 0.938 72 K CB -0.820 31.658 32.500 -0.037 0.000 0.718 72 K HN 0.302 nan 8.250 nan 0.000 0.442 73 V N 0.085 119.828 119.914 -0.285 0.000 2.332 73 V HA -0.370 3.750 4.120 0.000 0.000 0.248 73 V C 2.333 177.970 176.094 -0.763 0.000 1.055 73 V CA 1.971 63.973 62.300 -0.497 0.000 1.038 73 V CB -0.578 30.906 31.823 -0.564 0.000 0.651 73 V HN 0.470 nan 8.190 nan 0.000 0.450 74 C N -0.558 118.410 119.300 -0.554 0.000 2.440 74 C HA -0.150 4.310 4.460 0.000 0.000 0.278 74 C C 2.817 177.785 174.990 -0.037 0.000 1.295 74 C CA 1.125 59.956 59.018 -0.310 0.000 1.738 74 C CB -0.973 26.703 27.740 -0.106 0.000 1.987 74 C HN 0.541 nan 8.230 nan 0.000 0.492 75 M N -0.758 118.854 119.600 0.020 0.000 2.159 75 M HA -0.157 4.323 4.480 0.000 0.000 0.263 75 M C 2.146 178.638 176.300 0.320 0.000 1.063 75 M CA 1.789 57.204 55.300 0.191 0.000 1.110 75 M CB -0.606 32.101 32.600 0.177 0.000 1.374 75 M HN 0.502 nan 8.290 nan 0.000 0.411 76 Y N 0.840 121.194 120.300 0.091 0.000 2.145 76 Y HA -0.269 4.281 4.550 0.000 0.000 0.286 76 Y C 1.852 177.818 175.900 0.111 0.000 1.145 76 Y CA 1.626 59.638 58.100 -0.148 0.000 1.148 76 Y CB -0.366 37.809 38.460 -0.475 0.000 0.981 76 Y HN 0.033 nan 8.280 nan 0.000 0.507 77 F N 0.310 120.253 119.950 -0.013 0.000 2.091 77 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 77 F C 2.552 178.241 175.800 -0.185 0.000 1.103 77 F CA 1.840 59.787 58.000 -0.087 0.000 1.228 77 F CB -1.677 37.371 39.000 0.080 0.000 0.984 77 F HN 0.010 nan 8.300 nan 0.000 0.477 78 T N -0.468 114.186 114.554 0.167 0.000 2.652 78 T HA -0.312 4.038 4.350 0.000 0.000 0.267 78 T C 1.767 176.449 174.700 -0.029 0.000 1.039 78 T CA 1.812 63.943 62.100 0.052 0.000 1.153 78 T CB -1.066 67.926 68.868 0.207 0.000 0.863 78 T HN 0.410 nan 8.240 nan 0.000 0.428 79 Y N 2.146 122.424 120.300 -0.037 0.000 2.165 79 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 79 Y C 2.524 178.387 175.900 -0.061 0.000 1.155 79 Y CA 1.600 59.741 58.100 0.069 0.000 1.164 79 Y CB -0.132 38.443 38.460 0.193 0.000 0.978 79 Y HN -0.085 nan 8.280 nan 0.000 0.513 80 K N 0.112 120.313 120.400 -0.331 0.000 2.057 80 K HA -0.106 4.214 4.320 0.000 0.000 0.206 80 K C 1.982 178.388 176.600 -0.324 0.000 1.050 80 K CA 1.507 57.533 56.287 -0.434 0.000 0.935 80 K CB -0.470 31.712 32.500 -0.531 0.000 0.715 80 K HN 0.370 nan 8.250 nan 0.000 0.439 81 V N 1.254 120.959 119.914 -0.348 0.000 2.358 81 V HA -0.204 3.916 4.120 0.000 0.000 0.246 81 V C 2.537 178.417 176.094 -0.356 0.000 1.047 81 V CA 1.899 63.979 62.300 -0.366 0.000 1.035 81 V CB -0.511 30.948 31.823 -0.608 0.000 0.658 81 V HN 0.286 nan 8.190 nan 0.000 0.452 82 R N -0.083 120.149 120.500 -0.447 0.000 2.148 82 R HA -0.112 4.229 4.340 0.000 0.000 0.227 82 R C 1.013 176.833 176.300 -0.800 0.000 1.103 82 R CA 1.515 57.242 56.100 -0.621 0.000 0.983 82 R CB -0.345 29.501 30.300 -0.756 0.000 0.874 82 R HN 0.563 nan 8.270 nan 0.000 0.451 83 Y N -0.327 119.800 120.300 -0.289 0.000 2.774 83 Y HA 0.417 4.968 4.550 0.000 0.000 0.305 83 Y C -0.091 175.668 175.900 -0.235 0.000 1.067 83 Y CA -0.435 57.492 58.100 -0.290 0.000 1.304 83 Y CB 0.378 38.562 38.460 -0.460 0.000 1.209 83 Y HN -0.135 nan 8.280 nan 0.000 0.543 90 I N 6.222 126.687 120.570 -0.175 0.000 2.517 90 I HA 0.304 4.474 4.170 0.000 0.000 0.285 90 I C -1.146 174.786 176.117 -0.309 0.000 1.106 90 I CA -1.225 59.819 61.300 -0.426 0.000 1.402 90 I CB 0.646 38.489 38.000 -0.262 0.000 1.399 90 I HN 0.486 nan 8.210 nan 0.000 0.535 91 P HA 0.295 nan 4.420 nan 0.000 0.279 91 P C -0.339 177.007 177.300 0.076 0.000 1.276 91 P CA -0.386 62.645 63.100 -0.115 0.000 0.801 91 P CB 0.449 32.091 31.700 -0.097 0.000 1.127 92 E N 0.164 120.401 120.200 0.061 0.000 2.383 92 E HA 0.222 4.572 4.350 0.000 0.000 0.264 92 E C -1.287 175.345 176.600 0.053 0.000 1.050 92 E CA -0.457 55.986 56.400 0.072 0.000 0.896 92 E CB 0.116 29.827 29.700 0.018 0.000 0.982 92 E HN 0.517 nan 8.360 nan 0.000 0.424 93 F N 4.284 124.126 119.950 -0.181 0.000 2.325 93 F HA 0.443 4.970 4.527 -0.000 0.000 0.369 93 F C -2.061 173.630 175.800 -0.183 0.000 1.095 93 F CA -2.475 55.315 58.000 -0.350 0.000 1.082 93 F CB 1.891 40.469 39.000 -0.703 0.000 1.289 93 F HN 0.320 nan 8.300 nan 0.000 0.462 94 P HA 0.413 nan 4.420 nan 0.000 0.285 94 P C -1.016 176.102 177.300 -0.304 0.000 1.259 94 P CA -0.136 62.808 63.100 -0.260 0.000 0.794 94 P CB 1.901 33.466 31.700 -0.226 0.000 0.940 95 I N 1.592 122.087 120.570 -0.126 0.000 2.466 95 I HA 0.406 4.576 4.170 0.000 0.000 0.289 95 I C 0.332 176.414 176.117 -0.058 0.000 1.026 95 I CA -1.168 60.084 61.300 -0.079 0.000 1.078 95 I CB 2.036 40.047 38.000 0.019 0.000 1.249 95 I HN 0.362 nan 8.210 nan 0.000 0.429 96 A N 7.718 130.503 122.820 -0.059 0.000 2.520 96 A HA 0.313 4.634 4.320 0.000 0.000 0.245 96 A C -1.660 175.910 177.584 -0.024 0.000 1.072 96 A CA -0.868 51.144 52.037 -0.041 0.000 0.761 96 A CB -0.223 18.753 19.000 -0.040 0.000 1.004 96 A HN 0.583 nan 8.150 nan 0.000 0.499 97 P HA -0.166 nan 4.420 nan 0.000 0.218 97 P C 0.756 178.050 177.300 -0.011 0.000 1.146 97 P CA 1.428 64.519 63.100 -0.015 0.000 0.813 97 P CB 0.233 31.923 31.700 -0.017 0.000 0.778 98 E N -0.859 119.332 120.200 -0.015 0.000 2.274 98 E HA -0.075 4.276 4.350 0.000 0.000 0.194 98 E C 1.771 178.375 176.600 0.007 0.000 0.996 98 E CA 0.705 57.095 56.400 -0.017 0.000 0.840 98 E CB -0.687 28.990 29.700 -0.037 0.000 0.772 98 E HN 0.463 nan 8.360 nan 0.000 0.491 99 I N -4.362 116.224 120.570 0.026 0.000 4.139 99 I HA 0.410 4.581 4.170 0.000 0.000 0.335 99 I C 1.791 177.926 176.117 0.029 0.000 1.327 99 I CA 0.075 61.419 61.300 0.073 0.000 1.112 99 I CB 0.395 38.464 38.000 0.115 0.000 1.058 99 I HN -0.063 nan 8.210 nan 0.000 0.396 100 A N 2.446 125.271 122.820 0.009 0.000 1.902 100 A HA -0.069 4.251 4.320 0.000 0.000 0.217 100 A C 2.266 179.842 177.584 -0.013 0.000 1.181 100 A CA 1.709 53.743 52.037 -0.006 0.000 0.623 100 A CB -0.810 18.185 19.000 -0.007 0.000 0.818 100 A HN 0.535 nan 8.150 nan 0.000 0.443 101 L N -0.910 120.310 121.223 -0.005 0.000 2.017 101 L HA -0.206 4.134 4.340 0.000 0.000 0.208 101 L C 2.628 179.488 176.870 -0.016 0.000 1.073 101 L CA 1.770 56.604 54.840 -0.009 0.000 0.745 101 L CB -0.657 41.400 42.059 -0.002 0.000 0.894 101 L HN 0.456 nan 8.230 nan 0.000 0.432 102 E N -0.095 120.099 120.200 -0.009 0.000 2.110 102 E HA -0.246 4.105 4.350 0.000 0.000 0.193 102 E C 2.111 178.670 176.600 -0.069 0.000 0.988 102 E CA 0.917 57.297 56.400 -0.032 0.000 0.804 102 E CB -0.114 29.576 29.700 -0.016 0.000 0.745 102 E HN 0.214 nan 8.360 nan 0.000 0.458 103 L N 0.933 122.117 121.223 -0.066 0.000 2.046 103 L HA -0.148 4.192 4.340 0.000 0.000 0.208 103 L C 2.164 178.977 176.870 -0.095 0.000 1.077 103 L CA 1.219 56.002 54.840 -0.095 0.000 0.747 103 L CB -0.450 41.565 42.059 -0.073 0.000 0.896 103 L HN 0.153 nan 8.230 nan 0.000 0.432 104 L N -0.973 120.210 121.223 -0.068 0.000 2.012 104 L HA -0.230 4.110 4.340 0.000 0.000 0.210 104 L C 2.377 179.220 176.870 -0.046 0.000 1.073 104 L CA 2.007 56.809 54.840 -0.062 0.000 0.748 104 L CB -0.438 41.596 42.059 -0.042 0.000 0.891 104 L HN 0.294 nan 8.230 nan 0.000 0.431 105 M N -1.061 118.518 119.600 -0.035 0.000 2.117 105 M HA -0.186 4.294 4.480 0.000 0.000 0.262 105 M C 2.304 178.608 176.300 0.007 0.000 1.065 105 M CA 1.788 57.081 55.300 -0.012 0.000 1.114 105 M CB -0.577 32.009 32.600 -0.023 0.000 1.361 105 M HN 0.477 nan 8.290 nan 0.000 0.408 106 A N 0.442 123.237 122.820 -0.042 0.000 1.877 106 A HA -0.091 4.230 4.320 0.000 0.000 0.216 106 A C 2.367 179.950 177.584 -0.001 0.000 1.186 106 A CA 2.008 54.021 52.037 -0.039 0.000 0.620 106 A CB -1.018 17.896 19.000 -0.143 0.000 0.822 106 A HN 0.504 nan 8.150 nan 0.000 0.443 107 A N 0.159 122.936 122.820 -0.073 0.000 1.908 107 A HA -0.248 4.072 4.320 0.000 0.000 0.218 107 A C 2.091 179.652 177.584 -0.037 0.000 1.181 107 A CA 1.857 53.834 52.037 -0.099 0.000 0.627 107 A CB -0.791 18.097 19.000 -0.187 0.000 0.818 107 A HN 0.707 nan 8.150 nan 0.000 0.445 108 N N -1.344 117.353 118.700 -0.006 0.000 2.142 108 N HA -0.173 4.567 4.740 0.000 0.000 0.186 108 N C 1.744 177.288 175.510 0.057 0.000 1.023 108 N CA 1.664 54.723 53.050 0.016 0.000 0.852 108 N CB -0.266 38.234 38.487 0.023 0.000 0.998 108 N HN 0.438 nan 8.380 nan 0.000 0.424 109 F N 1.737 121.665 119.950 -0.035 0.000 2.171 109 F HA -0.028 4.499 4.527 0.000 0.000 0.300 109 F C 1.944 177.748 175.800 0.006 0.000 1.090 109 F CA 1.083 59.077 58.000 -0.010 0.000 1.293 109 F CB -0.168 38.824 39.000 -0.014 0.000 1.013 109 F HN 0.004 nan 8.300 nan 0.000 0.486 110 L N -0.129 121.092 121.223 -0.004 0.000 2.554 110 L HA -0.009 4.331 4.340 0.000 0.000 0.226 110 L C 0.319 177.158 176.870 -0.051 0.000 1.137 110 L CA 0.779 55.590 54.840 -0.049 0.000 0.863 110 L CB -0.627 41.474 42.059 0.070 0.000 0.985 110 L HN 0.131 nan 8.230 nan 0.000 0.451 111 D N 0.397 120.762 120.400 -0.057 0.000 2.705 111 D HA -0.186 4.454 4.640 0.000 0.000 0.240 111 D C -0.351 175.952 176.300 0.005 0.000 1.137 111 D CA 0.733 54.710 54.000 -0.038 0.000 0.677 111 D CB -1.049 39.716 40.800 -0.059 0.000 1.049 111 D HN 0.455 nan 8.370 nan 0.000 0.427 112 C N 0.000 119.305 119.300 0.008 0.000 2.653 112 C HA 0.000 4.460 4.460 0.000 0.000 0.325 112 C CA 0.000 59.046 59.018 0.047 0.000 1.963 112 C CB 0.000 27.868 27.740 0.214 0.000 2.134 112 C HN 0.000 nan 8.230 nan 0.000 0.568