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 2pdo_1_E DATA FIRST_RESID 2 DATA SEQUENCE EIRVFRQEDF EEVITLWERC DLLRPWNDPE XDIERKXNHD VSLFLVAEVN DATA SEQUENCE GEVVGTVXGG YDGHRGSAYY LGVHPEFRGR GIANALLNRL EKKLIARGCP DATA SEQUENCE KIQINVPEDN DXVLGXYERL GYEHADVLSL GKRLIEDEE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.592 176.600 -0.014 0.000 1.382 2 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 2 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 3 I N 4.441 125.010 120.570 -0.001 0.000 2.354 3 I HA 0.575 4.745 4.170 -0.000 0.000 0.292 3 I C 0.103 176.223 176.117 0.006 0.000 0.989 3 I CA -0.484 60.822 61.300 0.008 0.000 1.188 3 I CB 1.269 39.285 38.000 0.027 0.000 1.342 3 I HN 0.548 nan 8.210 nan 0.000 0.457 4 R N 3.737 124.238 120.500 0.001 0.000 2.781 4 R HA 0.704 5.044 4.340 -0.000 0.000 0.269 4 R C -1.762 174.539 176.300 0.001 0.000 1.025 4 R CA -0.974 55.123 56.100 -0.005 0.000 0.914 4 R CB 1.087 31.369 30.300 -0.030 0.000 1.236 4 R HN 0.189 nan 8.270 nan 0.000 0.465 5 V N 2.029 121.946 119.914 0.004 0.000 2.614 5 V HA 0.121 4.241 4.120 -0.000 0.000 0.291 5 V C 0.278 176.351 176.094 -0.035 0.000 1.049 5 V CA -0.172 62.143 62.300 0.024 0.000 1.038 5 V CB 0.220 32.073 31.823 0.050 0.000 0.980 5 V HN 0.627 nan 8.190 nan 0.000 0.481 6 F N 6.427 126.218 119.950 -0.265 0.000 2.623 6 F HA 0.095 4.622 4.527 -0.000 0.000 0.381 6 F C 0.845 176.514 175.800 -0.218 0.000 1.081 6 F CA 0.257 57.999 58.000 -0.429 0.000 1.293 6 F CB 0.261 38.680 39.000 -0.968 0.000 1.006 6 F HN 0.645 nan 8.300 nan 0.000 0.578 7 R N 4.917 124.823 120.500 -0.990 0.000 2.750 7 R HA 0.299 4.639 4.340 -0.000 0.000 0.281 7 R C 0.572 176.274 176.300 -0.998 0.000 0.972 7 R CA -0.804 54.873 56.100 -0.704 0.000 0.912 7 R CB 1.328 31.411 30.300 -0.361 0.000 1.187 7 R HN 0.802 nan 8.270 nan 0.000 0.464 8 Q N 1.014 120.551 119.800 -0.437 0.000 2.124 8 Q HA -0.310 4.030 4.340 -0.000 0.000 0.215 8 Q C 1.360 177.237 176.000 -0.205 0.000 1.015 8 Q CA 2.448 58.148 55.803 -0.172 0.000 0.890 8 Q CB -0.005 28.700 28.738 -0.055 0.000 0.966 8 Q HN 0.754 nan 8.270 nan 0.000 0.412 9 E N -0.072 119.982 120.200 -0.243 0.000 2.331 9 E HA -0.179 4.171 4.350 -0.000 0.000 0.199 9 E C 0.812 177.301 176.600 -0.184 0.000 1.008 9 E CA 1.116 57.412 56.400 -0.174 0.000 0.843 9 E CB -0.043 29.562 29.700 -0.158 0.000 0.761 9 E HN 0.502 nan 8.360 nan 0.000 0.507 10 D N -0.671 119.517 120.400 -0.354 0.000 2.355 10 D HA -0.072 4.568 4.640 -0.000 0.000 0.218 10 D C 1.487 177.756 176.300 -0.052 0.000 1.004 10 D CA -0.038 53.795 54.000 -0.277 0.000 0.880 10 D CB -0.407 40.118 40.800 -0.459 0.000 0.911 10 D HN 0.190 nan 8.370 nan 0.000 0.528 11 F N 2.958 122.858 119.950 -0.084 0.000 2.027 11 F HA -0.312 4.214 4.527 -0.001 0.000 0.297 11 F C 2.407 178.182 175.800 -0.041 0.000 1.129 11 F CA 1.856 59.908 58.000 0.085 0.000 1.195 11 F CB 0.204 39.257 39.000 0.089 0.000 0.960 11 F HN -0.080 nan 8.300 nan 0.000 0.485 12 E N 0.394 120.740 120.200 0.245 0.000 2.150 12 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 12 E C 1.826 178.415 176.600 -0.018 0.000 0.985 12 E CA 1.514 57.981 56.400 0.111 0.000 0.814 12 E CB -1.030 28.728 29.700 0.097 0.000 0.752 12 E HN 0.613 nan 8.360 nan 0.000 0.466 13 E N 0.958 121.131 120.200 -0.046 0.000 2.038 13 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 13 E C 2.377 178.876 176.600 -0.168 0.000 1.000 13 E CA 1.587 57.937 56.400 -0.084 0.000 0.803 13 E CB -0.142 29.503 29.700 -0.091 0.000 0.750 13 E HN 0.109 nan 8.360 nan 0.000 0.448 14 V N 1.898 121.644 119.914 -0.281 0.000 2.295 14 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 14 V C 2.364 177.925 176.094 -0.888 0.000 1.049 14 V CA 1.515 63.455 62.300 -0.600 0.000 1.024 14 V CB -0.420 30.993 31.823 -0.683 0.000 0.648 14 V HN 0.269 nan 8.190 nan 0.000 0.447 15 I N -0.217 119.940 120.570 -0.688 0.000 2.163 15 I HA -0.275 3.894 4.170 -0.000 0.000 0.243 15 I C 2.531 178.581 176.117 -0.112 0.000 1.085 15 I CA 2.012 63.081 61.300 -0.386 0.000 1.347 15 I CB -0.883 36.985 38.000 -0.220 0.000 1.044 15 I HN 0.356 nan 8.210 nan 0.000 0.408 16 T N 1.587 116.089 114.554 -0.086 0.000 2.595 16 T HA -0.238 4.112 4.350 -0.000 0.000 0.264 16 T C 1.928 176.654 174.700 0.045 0.000 1.058 16 T CA 1.751 63.853 62.100 0.003 0.000 1.166 16 T CB -0.594 68.283 68.868 0.015 0.000 0.863 16 T HN 0.248 nan 8.240 nan 0.000 0.415 17 L N -0.150 121.087 121.223 0.024 0.000 2.089 17 L HA -0.144 4.196 4.340 -0.000 0.000 0.213 17 L C 2.016 179.018 176.870 0.219 0.000 1.079 17 L CA 1.754 56.662 54.840 0.112 0.000 0.758 17 L CB -0.653 41.449 42.059 0.073 0.000 0.891 17 L HN 0.353 nan 8.230 nan 0.000 0.433 18 W N 0.143 121.459 121.300 0.027 0.000 2.476 18 W HA -0.032 4.627 4.660 -0.000 0.000 0.281 18 W C 2.662 179.194 176.519 0.022 0.000 1.230 18 W CA 1.086 58.451 57.345 0.034 0.000 1.287 18 W CB -0.709 28.755 29.460 0.007 0.000 1.108 18 W HN 0.395 nan 8.180 nan 0.000 0.567 19 E N 0.445 120.785 120.200 0.233 0.000 2.106 19 E HA -0.178 4.171 4.350 -0.000 0.000 0.192 19 E C 2.098 178.740 176.600 0.070 0.000 0.984 19 E CA 0.995 57.467 56.400 0.119 0.000 0.806 19 E CB 0.063 29.815 29.700 0.086 0.000 0.750 19 E HN -0.031 nan 8.360 nan 0.000 0.458 20 R N -0.083 120.452 120.500 0.059 0.000 2.200 20 R HA -0.100 4.239 4.340 -0.000 0.000 0.234 20 R C 1.943 178.227 176.300 -0.028 0.000 1.127 20 R CA 0.869 56.957 56.100 -0.019 0.000 0.989 20 R CB -0.778 29.462 30.300 -0.101 0.000 0.869 20 R HN 0.314 nan 8.270 nan 0.000 0.459 21 C N -0.246 119.080 119.300 0.042 0.000 3.038 21 C HA 0.140 4.600 4.460 -0.000 0.000 0.279 21 C C 0.378 175.382 174.990 0.023 0.000 1.276 21 C CA -0.632 58.411 59.018 0.042 0.000 1.697 21 C CB -0.600 27.205 27.740 0.109 0.000 2.032 21 C HN 0.493 nan 8.230 nan 0.000 0.636 22 D N -0.357 120.055 120.400 0.020 0.000 2.981 22 D HA -0.157 4.482 4.640 -0.000 0.000 0.223 22 D C 0.599 176.873 176.300 -0.042 0.000 1.151 22 D CA 0.519 54.511 54.000 -0.013 0.000 0.827 22 D CB -1.257 39.529 40.800 -0.024 0.000 1.101 22 D HN 0.456 nan 8.370 nan 0.000 0.426 23 L N -0.484 120.728 121.223 -0.018 0.000 2.509 23 L HA 0.175 4.515 4.340 -0.000 0.000 0.222 23 L C 0.970 177.766 176.870 -0.123 0.000 1.123 23 L CA 0.087 54.867 54.840 -0.100 0.000 0.856 23 L CB 0.031 42.022 42.059 -0.113 0.000 0.985 23 L HN 0.126 nan 8.230 nan 0.000 0.456 24 L N 1.803 122.998 121.223 -0.047 0.000 2.313 24 L HA 0.258 4.598 4.340 -0.000 0.000 0.282 24 L C -0.065 176.660 176.870 -0.241 0.000 1.092 24 L CA -0.176 54.620 54.840 -0.074 0.000 0.831 24 L CB 0.407 42.472 42.059 0.011 0.000 1.159 24 L HN 0.120 nan 8.230 nan 0.000 0.442 25 R N 4.008 124.259 120.500 -0.414 0.000 2.514 25 R HA 0.321 4.661 4.340 -0.000 0.000 0.301 25 R C -1.934 173.909 176.300 -0.762 0.000 0.962 25 R CA -1.980 53.621 56.100 -0.831 0.000 0.882 25 R CB 1.462 30.980 30.300 -1.304 0.000 1.143 25 R HN 0.280 nan 8.270 nan 0.000 0.452 26 P HA -0.075 nan 4.420 nan 0.000 0.230 26 P C 0.602 177.848 177.300 -0.090 0.000 1.158 26 P CA 0.844 63.784 63.100 -0.267 0.000 0.769 26 P CB -0.005 31.631 31.700 -0.107 0.000 0.807 27 W N -1.787 119.504 121.300 -0.015 0.000 2.905 27 W HA 0.215 4.875 4.660 -0.000 0.000 0.251 27 W C -0.188 176.317 176.519 -0.023 0.000 1.305 27 W CA -0.207 57.125 57.345 -0.022 0.000 1.465 27 W CB -1.283 28.155 29.460 -0.037 0.000 1.122 27 W HN -0.227 nan 8.180 nan 0.000 0.659 28 N N 2.243 120.890 118.700 -0.088 0.000 2.558 28 N HA 0.014 4.754 4.740 -0.000 0.000 0.242 28 N C -1.153 174.362 175.510 0.007 0.000 0.979 28 N CA -0.300 52.734 53.050 -0.027 0.000 0.931 28 N CB 0.647 39.074 38.487 -0.100 0.000 1.122 28 N HN -0.053 nan 8.380 nan 0.000 0.508 29 D N 3.385 123.815 120.400 0.050 0.000 2.368 29 D HA 0.038 4.678 4.640 -0.000 0.000 0.268 29 D C -1.208 175.154 176.300 0.103 0.000 1.298 29 D CA -1.535 52.508 54.000 0.071 0.000 0.938 29 D CB 1.126 41.971 40.800 0.075 0.000 1.101 29 D HN 0.262 nan 8.370 nan 0.000 0.509 30 P HA -0.166 nan 4.420 nan 0.000 0.216 30 P C 0.396 177.745 177.300 0.081 0.000 1.153 30 P CA 0.942 64.156 63.100 0.189 0.000 0.858 30 P CB 0.339 32.189 31.700 0.250 0.000 0.789 34 I N 1.830 122.370 120.570 -0.050 0.000 2.315 34 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 34 I C 2.105 178.275 176.117 0.088 0.000 1.117 34 I CA 1.095 62.325 61.300 -0.117 0.000 1.404 34 I CB 0.059 37.770 38.000 -0.482 0.000 1.071 34 I HN -0.046 nan 8.210 nan 0.000 0.419 35 E N 0.808 121.123 120.200 0.191 0.000 2.150 35 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 35 E C 2.286 178.978 176.600 0.154 0.000 0.985 35 E CA 0.970 57.508 56.400 0.229 0.000 0.814 35 E CB -0.152 29.678 29.700 0.216 0.000 0.752 35 E HN 0.467 nan 8.360 nan 0.000 0.466 36 R N 0.890 121.454 120.500 0.106 0.000 2.073 36 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 36 R C 1.477 177.848 176.300 0.118 0.000 1.134 36 R CA 0.942 57.093 56.100 0.086 0.000 0.952 36 R CB -0.115 30.204 30.300 0.033 0.000 0.850 36 R HN -0.129 nan 8.270 nan 0.000 0.433 40 H N 0.810 119.931 119.070 0.086 0.000 2.287 40 H HA 0.230 4.786 4.556 -0.000 0.000 0.309 40 H C -0.663 174.717 175.328 0.088 0.000 1.059 40 H CA 2.443 58.537 56.048 0.076 0.000 1.357 40 H CB 0.364 30.168 29.762 0.070 0.000 1.409 40 H HN 0.204 nan 8.280 nan 0.000 0.515 41 D N -0.723 119.689 120.400 0.018 0.000 2.104 41 D HA -0.033 4.607 4.640 -0.000 0.000 0.144 41 D C 0.273 176.689 176.300 0.193 0.000 1.137 41 D CA 0.411 54.416 54.000 0.009 0.000 1.014 41 D CB -0.030 40.673 40.800 -0.162 0.000 2.540 41 D HN 0.203 nan 8.370 nan 0.000 0.548 42 V N 2.018 122.055 119.914 0.205 0.000 3.573 42 V HA 0.098 4.218 4.120 -0.000 0.000 0.270 42 V C 1.901 178.150 176.094 0.259 0.000 1.221 42 V CA 1.344 63.819 62.300 0.291 0.000 1.163 42 V CB -0.423 31.599 31.823 0.332 0.000 0.847 42 V HN 0.518 nan 8.190 nan 0.000 0.468 43 S N 1.196 117.010 115.700 0.189 0.000 2.419 43 S HA -0.061 4.409 4.470 -0.000 0.000 0.233 43 S C 1.629 176.333 174.600 0.174 0.000 1.016 43 S CA 1.753 60.045 58.200 0.153 0.000 0.974 43 S CB -0.687 62.581 63.200 0.112 0.000 0.786 43 S HN 0.632 nan 8.310 nan 0.000 0.492 44 L N 0.218 121.570 121.223 0.216 0.000 2.607 44 L HA 0.414 4.753 4.340 -0.000 0.000 0.228 44 L C 0.290 177.339 176.870 0.299 0.000 1.123 44 L CA -0.294 54.675 54.840 0.215 0.000 0.890 44 L CB 0.001 42.176 42.059 0.193 0.000 1.103 44 L HN 0.275 nan 8.230 nan 0.000 0.468 45 F N 2.997 123.032 119.950 0.141 0.000 2.375 45 F HA 0.447 4.974 4.527 0.000 0.000 0.362 45 F C -0.309 175.591 175.800 0.167 0.000 1.129 45 F CA -1.386 56.697 58.000 0.137 0.000 1.154 45 F CB -0.077 38.970 39.000 0.078 0.000 1.205 45 F HN -0.206 nan 8.300 nan 0.000 0.513 46 L N 6.731 128.220 121.223 0.444 0.000 2.330 46 L HA 0.774 5.114 4.340 -0.000 0.000 0.271 46 L C -0.415 176.548 176.870 0.155 0.000 1.013 46 L CA -1.322 53.637 54.840 0.199 0.000 0.816 46 L CB 1.809 43.971 42.059 0.171 0.000 1.287 46 L HN 0.391 nan 8.230 nan 0.000 0.435 47 V N -1.216 118.730 119.914 0.053 0.000 3.040 47 V HA 0.957 5.077 4.120 -0.000 0.000 0.312 47 V C -0.519 175.583 176.094 0.013 0.000 1.115 47 V CA -0.748 61.571 62.300 0.033 0.000 0.998 47 V CB 1.790 33.589 31.823 -0.041 0.000 1.042 47 V HN 0.847 nan 8.190 nan 0.000 0.433 48 A N 2.045 124.865 122.820 -0.000 0.000 2.304 48 A HA 0.769 5.089 4.320 -0.000 0.000 0.314 48 A C -0.386 177.150 177.584 -0.080 0.000 1.187 48 A CA -0.492 51.529 52.037 -0.026 0.000 0.810 48 A CB 0.969 19.962 19.000 -0.011 0.000 1.183 48 A HN 1.053 nan 8.150 nan 0.000 0.487 49 E N 2.509 122.658 120.200 -0.083 0.000 2.158 49 E HA 0.581 4.931 4.350 -0.000 0.000 0.271 49 E C -1.761 174.772 176.600 -0.111 0.000 0.911 49 E CA -0.432 55.901 56.400 -0.111 0.000 0.767 49 E CB 1.681 31.327 29.700 -0.091 0.000 1.120 49 E HN 0.369 nan 8.360 nan 0.000 0.405 50 V N 5.923 125.743 119.914 -0.156 0.000 2.487 50 V HA 0.268 4.388 4.120 -0.000 0.000 0.298 50 V C 0.207 176.257 176.094 -0.073 0.000 1.028 50 V CA -0.491 61.746 62.300 -0.105 0.000 0.860 50 V CB 1.458 33.218 31.823 -0.106 0.000 0.991 50 V HN 0.985 nan 8.190 nan 0.000 0.427 51 N N 4.058 122.738 118.700 -0.033 0.000 2.829 51 N HA -0.218 4.522 4.740 -0.000 0.000 0.250 51 N C 1.061 176.549 175.510 -0.036 0.000 1.090 51 N CA 1.275 54.314 53.050 -0.019 0.000 0.781 51 N CB -0.848 37.642 38.487 0.005 0.000 1.124 51 N HN 1.420 nan 8.380 nan 0.000 0.559 52 G N 0.255 109.024 108.800 -0.052 0.000 2.284 52 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.230 52 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.230 52 G C -0.144 174.706 174.900 -0.083 0.000 1.021 52 G CA 0.808 45.871 45.100 -0.061 0.000 0.619 52 G HN 0.772 nan 8.290 nan 0.000 0.510 53 E N 0.617 120.757 120.200 -0.099 0.000 2.319 53 E HA 0.602 4.952 4.350 -0.000 0.000 0.268 53 E C -0.257 176.242 176.600 -0.169 0.000 1.050 53 E CA -0.825 55.497 56.400 -0.130 0.000 0.878 53 E CB 1.974 31.593 29.700 -0.136 0.000 1.066 53 E HN 0.220 nan 8.360 nan 0.000 0.406 54 V N 3.822 123.640 119.914 -0.159 0.000 2.408 54 V HA 0.040 4.160 4.120 -0.000 0.000 0.267 54 V C 0.954 176.933 176.094 -0.193 0.000 1.047 54 V CA -0.144 62.065 62.300 -0.152 0.000 0.937 54 V CB 0.878 32.632 31.823 -0.114 0.000 0.999 54 V HN 0.743 nan 8.190 nan 0.000 0.472 55 V N 2.218 121.980 119.914 -0.253 0.000 3.644 55 V HA 0.688 4.807 4.120 -0.000 0.000 0.267 55 V C 0.717 176.770 176.094 -0.068 0.000 1.277 55 V CA 0.836 62.943 62.300 -0.320 0.000 1.096 55 V CB 0.121 31.467 31.823 -0.794 0.000 0.828 55 V HN 0.839 nan 8.190 nan 0.000 0.446 56 G N -0.061 108.734 108.800 -0.009 0.000 2.646 56 G HA2 0.623 4.583 3.960 -0.000 0.000 0.291 56 G HA3 0.623 4.583 3.960 -0.000 0.000 0.291 56 G C -0.901 174.085 174.900 0.143 0.000 1.445 56 G CA 0.150 45.305 45.100 0.093 0.000 0.814 56 G HN 0.645 nan 8.290 nan 0.000 0.495 57 T N -2.723 111.979 114.554 0.246 0.000 2.883 57 T HA 0.834 5.184 4.350 -0.000 0.000 0.301 57 T C -1.102 173.804 174.700 0.342 0.000 1.158 57 T CA -0.798 61.519 62.100 0.362 0.000 1.007 57 T CB 1.852 71.106 68.868 0.642 0.000 1.186 57 T HN 1.578 nan 8.240 nan 0.000 0.499 61 G N -1.607 107.264 108.800 0.118 0.000 2.559 61 G HA2 0.701 4.661 3.960 -0.000 0.000 0.291 61 G HA3 0.701 4.661 3.960 -0.000 0.000 0.291 61 G C -2.470 172.583 174.900 0.255 0.000 1.424 61 G CA -0.533 44.687 45.100 0.199 0.000 0.786 61 G HN 1.719 nan 8.290 nan 0.000 0.485 62 Y N 0.813 121.182 120.300 0.114 0.000 2.442 62 Y HA 0.473 5.023 4.550 -0.000 0.000 0.330 62 Y C -0.937 175.035 175.900 0.119 0.000 1.100 62 Y CA -1.489 56.666 58.100 0.092 0.000 1.034 62 Y CB 2.268 40.777 38.460 0.081 0.000 1.285 62 Y HN 0.612 nan 8.280 nan 0.000 0.440 63 D N 1.837 122.058 120.400 -0.298 0.000 2.462 63 D HA 0.337 4.977 4.640 -0.000 0.000 0.221 63 D C 1.406 177.441 176.300 -0.442 0.000 1.173 63 D CA 0.389 54.231 54.000 -0.263 0.000 0.831 63 D CB 0.401 41.162 40.800 -0.065 0.000 1.001 63 D HN 1.085 nan 8.370 nan 0.000 0.499 64 G N -0.058 108.093 108.800 -1.081 0.000 2.175 64 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.244 64 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.244 64 G C 0.704 175.483 174.900 -0.201 0.000 0.982 64 G CA 0.616 45.346 45.100 -0.616 0.000 0.641 64 G HN 0.589 nan 8.290 nan 0.000 0.527 65 H N -0.906 118.026 119.070 -0.229 0.000 2.237 65 H HA 0.446 5.002 4.556 -0.000 0.000 0.187 65 H C 0.891 176.352 175.328 0.222 0.000 0.879 65 H CA 0.756 56.838 56.048 0.056 0.000 0.932 65 H CB 0.650 30.413 29.762 0.002 0.000 1.159 65 H HN 0.243 nan 8.280 nan 0.000 0.388 66 R N 0.421 121.033 120.500 0.186 0.000 2.744 66 R HA 0.535 4.874 4.340 -0.000 0.000 0.279 66 R C -0.289 176.195 176.300 0.307 0.000 0.977 66 R CA -0.397 55.794 56.100 0.152 0.000 0.906 66 R CB 1.717 32.054 30.300 0.062 0.000 1.197 66 R HN 0.384 nan 8.270 nan 0.000 0.463 67 G N 0.445 109.368 108.800 0.205 0.000 2.476 67 G HA2 0.437 4.396 3.960 -0.000 0.000 0.286 67 G HA3 0.437 4.396 3.960 -0.000 0.000 0.286 67 G C -0.380 174.551 174.900 0.052 0.000 1.177 67 G CA -0.188 45.009 45.100 0.161 0.000 0.870 67 G HN 0.558 nan 8.290 nan 0.000 0.528 68 S N -1.138 114.557 115.700 -0.007 0.000 2.667 68 S HA 0.864 5.334 4.470 -0.000 0.000 0.292 68 S C -0.610 173.797 174.600 -0.322 0.000 1.126 68 S CA -0.430 57.645 58.200 -0.208 0.000 0.881 68 S CB 2.224 65.279 63.200 -0.243 0.000 1.132 68 S HN 1.888 nan 8.310 nan 0.000 0.492 69 A N 1.046 123.499 122.820 -0.612 0.000 2.466 69 A HA 0.713 5.033 4.320 -0.000 0.000 0.284 69 A C -1.828 175.358 177.584 -0.663 0.000 1.049 69 A CA -0.675 51.092 52.037 -0.449 0.000 0.760 69 A CB 0.460 19.358 19.000 -0.171 0.000 1.274 69 A HN 0.722 nan 8.150 nan 0.000 0.412 70 Y N -0.376 119.892 120.300 -0.053 0.000 2.598 70 Y HA 0.584 5.134 4.550 -0.000 0.000 0.340 70 Y C 0.226 176.065 175.900 -0.101 0.000 1.038 70 Y CA -1.205 56.802 58.100 -0.155 0.000 1.100 70 Y CB 0.701 39.026 38.460 -0.225 0.000 1.281 70 Y HN 0.664 nan 8.280 nan 0.000 0.488 71 Y N -0.620 119.593 120.300 -0.146 0.000 3.589 71 Y HA -0.211 4.339 4.550 -0.000 0.000 0.218 71 Y C -0.158 175.678 175.900 -0.107 0.000 1.234 71 Y CA -0.446 57.436 58.100 -0.363 0.000 1.576 71 Y CB -1.532 36.508 38.460 -0.701 0.000 1.487 71 Y HN 0.458 nan 8.280 nan 0.000 0.616 72 L N 1.100 122.366 121.223 0.072 0.000 2.385 72 L HA 0.581 4.921 4.340 -0.000 0.000 0.281 72 L C 0.769 177.698 176.870 0.098 0.000 1.106 72 L CA 0.810 55.714 54.840 0.107 0.000 0.856 72 L CB 0.289 42.391 42.059 0.072 0.000 1.186 72 L HN 0.272 nan 8.230 nan 0.000 0.453 73 G N 3.900 112.801 108.800 0.167 0.000 2.667 73 G HA2 0.650 4.610 3.960 -0.000 0.000 0.298 73 G HA3 0.650 4.610 3.960 -0.000 0.000 0.298 73 G C -1.965 173.031 174.900 0.160 0.000 1.377 73 G CA -0.529 44.668 45.100 0.162 0.000 0.964 73 G HN 0.398 nan 8.290 nan 0.000 0.493 74 V N 1.276 121.268 119.914 0.130 0.000 2.577 74 V HA 0.285 4.405 4.120 -0.000 0.000 0.303 74 V C -0.070 176.131 176.094 0.180 0.000 1.042 74 V CA -0.941 61.445 62.300 0.143 0.000 0.872 74 V CB 1.369 33.263 31.823 0.119 0.000 0.998 74 V HN 0.969 nan 8.190 nan 0.000 0.423 75 H N 7.554 126.701 119.070 0.128 0.000 3.140 75 H HA 0.020 4.576 4.556 -0.000 0.000 0.316 75 H C -1.699 173.767 175.328 0.230 0.000 0.986 75 H CA -0.262 55.896 56.048 0.183 0.000 1.397 75 H CB 1.234 31.124 29.762 0.212 0.000 1.377 75 H HN 0.393 nan 8.280 nan 0.000 0.585 76 P HA -0.116 nan 4.420 nan 0.000 0.225 76 P C 0.870 178.264 177.300 0.157 0.000 1.148 76 P CA 0.958 64.101 63.100 0.072 0.000 0.779 76 P CB 0.310 31.990 31.700 -0.034 0.000 0.780 77 E N -1.738 118.676 120.200 0.357 0.000 2.482 77 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 77 E C 0.560 177.026 176.600 -0.223 0.000 1.047 77 E CA 0.711 57.158 56.400 0.079 0.000 0.869 77 E CB -0.573 29.150 29.700 0.038 0.000 0.836 77 E HN 0.256 nan 8.360 nan 0.000 0.520 78 F N -0.538 119.489 119.950 0.129 0.000 2.798 78 F HA 0.279 4.806 4.527 -0.000 0.000 0.328 78 F C 0.646 176.481 175.800 0.058 0.000 1.098 78 F CA -0.598 57.449 58.000 0.077 0.000 1.172 78 F CB 0.434 39.481 39.000 0.078 0.000 1.072 78 F HN -0.277 nan 8.300 nan 0.000 0.555 79 R N 0.391 121.004 120.500 0.187 0.000 2.827 79 R HA 0.304 4.644 4.340 -0.000 0.000 0.269 79 R C 1.423 177.764 176.300 0.068 0.000 1.048 79 R CA 0.978 57.142 56.100 0.107 0.000 1.173 79 R CB -0.423 29.917 30.300 0.067 0.000 1.070 79 R HN 0.408 nan 8.270 nan 0.000 0.498 80 G N 0.747 109.574 108.800 0.046 0.000 2.205 80 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.261 80 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.261 80 G C 0.890 175.810 174.900 0.033 0.000 0.980 80 G CA 0.615 45.731 45.100 0.027 0.000 0.632 80 G HN 0.548 nan 8.290 nan 0.000 0.533 81 R N 0.001 120.534 120.500 0.055 0.000 2.334 81 R HA 0.455 4.795 4.340 -0.000 0.000 0.216 81 R C 1.884 178.212 176.300 0.047 0.000 0.905 81 R CA 1.068 57.202 56.100 0.057 0.000 1.064 81 R CB 0.282 30.635 30.300 0.089 0.000 1.046 81 R HN 1.314 nan 8.270 nan 0.000 0.508 82 G N 0.668 109.491 108.800 0.038 0.000 2.132 82 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.228 82 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.228 82 G C 0.627 175.545 174.900 0.030 0.000 1.000 82 G CA 0.150 45.265 45.100 0.025 0.000 0.693 82 G HN 0.283 nan 8.290 nan 0.000 0.515 83 I N 0.345 120.942 120.570 0.044 0.000 2.286 83 I HA -0.005 4.165 4.170 -0.000 0.000 0.245 83 I C 3.047 179.185 176.117 0.036 0.000 1.104 83 I CA 1.542 62.870 61.300 0.046 0.000 1.397 83 I CB -0.385 37.652 38.000 0.061 0.000 1.072 83 I HN 0.326 nan 8.210 nan 0.000 0.417 84 A N 1.200 124.034 122.820 0.023 0.000 1.883 84 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 84 A C 2.070 179.647 177.584 -0.011 0.000 1.186 84 A CA 2.204 54.241 52.037 -0.001 0.000 0.624 84 A CB -0.795 18.179 19.000 -0.044 0.000 0.822 84 A HN 0.391 nan 8.150 nan 0.000 0.444 85 N N 0.532 119.222 118.700 -0.017 0.000 2.061 85 N HA -0.149 4.591 4.740 -0.000 0.000 0.193 85 N C 1.826 177.351 175.510 0.025 0.000 1.030 85 N CA 1.854 54.903 53.050 -0.003 0.000 0.856 85 N CB -0.632 37.854 38.487 -0.001 0.000 1.023 85 N HN 0.487 nan 8.380 nan 0.000 0.424 86 A N 0.675 123.512 122.820 0.028 0.000 1.933 86 A HA -0.059 4.260 4.320 -0.000 0.000 0.218 86 A C 2.358 179.969 177.584 0.045 0.000 1.175 86 A CA 0.962 53.020 52.037 0.035 0.000 0.628 86 A CB -0.759 18.261 19.000 0.032 0.000 0.814 86 A HN 0.237 nan 8.150 nan 0.000 0.444 87 L N -0.978 120.276 121.223 0.050 0.000 2.017 87 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 87 L C 2.437 179.354 176.870 0.078 0.000 1.073 87 L CA 0.784 55.666 54.840 0.069 0.000 0.745 87 L CB -0.386 41.721 42.059 0.080 0.000 0.894 87 L HN 0.284 nan 8.230 nan 0.000 0.432 88 L N -0.100 121.167 121.223 0.073 0.000 2.093 88 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 88 L C 2.361 179.295 176.870 0.106 0.000 1.085 88 L CA 1.523 56.425 54.840 0.103 0.000 0.755 88 L CB -1.643 40.480 42.059 0.107 0.000 0.904 88 L HN 0.434 nan 8.230 nan 0.000 0.435 89 N N 0.321 119.070 118.700 0.081 0.000 2.043 89 N HA -0.268 4.472 4.740 -0.000 0.000 0.193 89 N C 2.062 177.604 175.510 0.053 0.000 1.037 89 N CA 1.515 54.604 53.050 0.066 0.000 0.851 89 N CB 0.092 38.608 38.487 0.050 0.000 1.027 89 N HN 0.100 nan 8.380 nan 0.000 0.422 90 R N 0.902 121.433 120.500 0.052 0.000 2.091 90 R HA -0.070 4.270 4.340 -0.000 0.000 0.238 90 R C 2.375 178.705 176.300 0.051 0.000 1.136 90 R CA 1.048 57.176 56.100 0.046 0.000 0.959 90 R CB -1.064 29.266 30.300 0.049 0.000 0.856 90 R HN 0.375 nan 8.270 nan 0.000 0.437 91 L N 0.942 122.206 121.223 0.067 0.000 2.017 91 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 91 L C 1.666 178.562 176.870 0.043 0.000 1.073 91 L CA 2.011 56.892 54.840 0.069 0.000 0.745 91 L CB -0.610 41.502 42.059 0.090 0.000 0.894 91 L HN 0.299 nan 8.230 nan 0.000 0.432 92 E N -0.473 119.756 120.200 0.048 0.000 2.077 92 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 92 E C 2.174 178.767 176.600 -0.012 0.000 0.989 92 E CA 1.474 57.884 56.400 0.016 0.000 0.800 92 E CB -0.150 29.569 29.700 0.031 0.000 0.746 92 E HN 0.484 nan 8.360 nan 0.000 0.452 93 K N 0.832 121.234 120.400 0.002 0.000 2.103 93 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 93 K C 2.071 178.662 176.600 -0.015 0.000 1.048 93 K CA 1.075 57.358 56.287 -0.007 0.000 0.930 93 K CB -0.038 32.465 32.500 0.006 0.000 0.716 93 K HN -0.005 nan 8.250 nan 0.000 0.444 94 K N 0.705 121.103 120.400 -0.003 0.000 2.148 94 K HA -0.053 4.266 4.320 -0.000 0.000 0.204 94 K C 2.118 178.690 176.600 -0.046 0.000 1.050 94 K CA 0.808 57.092 56.287 -0.004 0.000 0.942 94 K CB 0.013 32.529 32.500 0.027 0.000 0.724 94 K HN 0.093 nan 8.250 nan 0.000 0.446 95 L N 0.578 121.755 121.223 -0.077 0.000 1.988 95 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 95 L C 2.333 179.079 176.870 -0.207 0.000 1.071 95 L CA 1.228 55.955 54.840 -0.188 0.000 0.744 95 L CB -0.473 41.483 42.059 -0.172 0.000 0.893 95 L HN 0.156 nan 8.230 nan 0.000 0.433 96 I N 0.293 120.785 120.570 -0.129 0.000 2.118 96 I HA -0.364 3.806 4.170 -0.000 0.000 0.241 96 I C 2.837 178.905 176.117 -0.081 0.000 1.070 96 I CA 1.488 62.727 61.300 -0.101 0.000 1.327 96 I CB -0.551 37.410 38.000 -0.065 0.000 1.034 96 I HN 0.242 nan 8.210 nan 0.000 0.405 97 A N 1.270 124.057 122.820 -0.056 0.000 1.971 97 A HA -0.275 4.045 4.320 -0.000 0.000 0.222 97 A C 2.202 179.766 177.584 -0.033 0.000 1.182 97 A CA 2.473 54.490 52.037 -0.033 0.000 0.649 97 A CB -0.835 18.155 19.000 -0.016 0.000 0.818 97 A HN 0.661 nan 8.150 nan 0.000 0.458 98 R N -1.947 118.515 120.500 -0.062 0.000 2.393 98 R HA 0.403 4.743 4.340 -0.000 0.000 0.244 98 R C 0.991 177.263 176.300 -0.046 0.000 0.920 98 R CA 0.705 56.784 56.100 -0.034 0.000 1.076 98 R CB -0.421 29.880 30.300 0.002 0.000 1.119 98 R HN 0.888 nan 8.270 nan 0.000 0.524 99 G N 0.809 109.555 108.800 -0.091 0.000 2.131 99 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.223 99 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.223 99 G C 0.012 174.833 174.900 -0.131 0.000 0.990 99 G CA -0.066 44.999 45.100 -0.058 0.000 0.671 99 G HN 0.469 nan 8.290 nan 0.000 0.521 100 C N 2.326 121.397 119.300 -0.382 0.000 2.566 100 C HA 0.619 5.078 4.460 -0.000 0.000 0.393 100 C C 0.481 175.341 174.990 -0.217 0.000 1.309 100 C CA -0.804 57.894 59.018 -0.532 0.000 1.801 100 C CB 0.559 27.674 27.740 -1.042 0.000 2.493 100 C HN 0.396 nan 8.230 nan 0.000 0.575 101 P HA 0.086 nan 4.420 nan 0.000 0.230 101 P C -0.376 176.861 177.300 -0.105 0.000 1.168 101 P CA 0.966 64.012 63.100 -0.089 0.000 0.793 101 P CB 0.192 31.854 31.700 -0.064 0.000 0.851 102 K N -0.362 119.971 120.400 -0.111 0.000 2.557 102 K HA 0.481 4.801 4.320 -0.000 0.000 0.257 102 K C -1.808 174.743 176.600 -0.081 0.000 0.933 102 K CA -0.909 55.312 56.287 -0.110 0.000 0.820 102 K CB 2.143 34.574 32.500 -0.116 0.000 1.330 102 K HN -0.100 nan 8.250 nan 0.000 0.432 103 I N 2.521 123.042 120.570 -0.083 0.000 2.493 103 I HA 0.382 4.552 4.170 -0.000 0.000 0.298 103 I C -1.355 174.764 176.117 0.004 0.000 0.998 103 I CA -0.439 60.847 61.300 -0.023 0.000 1.137 103 I CB 1.772 39.781 38.000 0.015 0.000 1.310 103 I HN 0.730 nan 8.210 nan 0.000 0.445 104 Q N 7.106 126.915 119.800 0.015 0.000 2.356 104 Q HA 0.646 4.985 4.340 -0.000 0.000 0.270 104 Q C -1.480 174.489 176.000 -0.052 0.000 1.058 104 Q CA -0.671 55.137 55.803 0.009 0.000 0.802 104 Q CB 3.146 31.884 28.738 0.001 0.000 1.303 104 Q HN 0.582 nan 8.270 nan 0.000 0.444 105 I N 1.822 122.333 120.570 -0.098 0.000 2.569 105 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 105 I C -0.916 175.066 176.117 -0.225 0.000 1.088 105 I CA -0.773 60.376 61.300 -0.251 0.000 1.047 105 I CB 2.223 39.908 38.000 -0.526 0.000 1.237 105 I HN 0.560 nan 8.210 nan 0.000 0.421 106 N N 4.408 123.013 118.700 -0.158 0.000 2.455 106 N HA 0.531 5.271 4.740 -0.000 0.000 0.280 106 N C -1.082 174.356 175.510 -0.120 0.000 1.055 106 N CA -0.498 52.492 53.050 -0.100 0.000 0.961 106 N CB 2.222 40.690 38.487 -0.031 0.000 1.121 106 N HN 0.179 nan 8.380 nan 0.000 0.476 107 V N 3.097 122.949 119.914 -0.103 0.000 2.604 107 V HA 0.408 4.527 4.120 -0.000 0.000 0.305 107 V C -2.056 174.012 176.094 -0.042 0.000 1.043 107 V CA -1.734 60.526 62.300 -0.067 0.000 0.888 107 V CB 1.681 33.469 31.823 -0.059 0.000 0.995 107 V HN 0.618 nan 8.190 nan 0.000 0.429 108 P HA 0.052 nan 4.420 nan 0.000 0.265 108 P C 0.867 178.151 177.300 -0.027 0.000 1.193 108 P CA 0.072 63.161 63.100 -0.018 0.000 0.765 108 P CB 0.578 32.273 31.700 -0.008 0.000 0.823 109 E N 2.520 122.702 120.200 -0.030 0.000 2.204 109 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 109 E C 0.267 176.846 176.600 -0.036 0.000 0.989 109 E CA 1.269 57.642 56.400 -0.044 0.000 0.824 109 E CB -0.086 29.590 29.700 -0.039 0.000 0.756 109 E HN 0.380 nan 8.360 nan 0.000 0.477 110 D N 0.932 121.320 120.400 -0.021 0.000 2.234 110 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 110 D C 0.091 176.382 176.300 -0.015 0.000 0.962 110 D CA 0.353 54.344 54.000 -0.016 0.000 0.855 110 D CB -0.363 40.432 40.800 -0.008 0.000 0.951 110 D HN 0.099 nan 8.370 nan 0.000 0.500 111 N N 3.231 121.922 118.700 -0.015 0.000 2.416 111 N HA -0.015 4.725 4.740 -0.000 0.000 0.291 111 N C -0.095 175.409 175.510 -0.012 0.000 1.257 111 N CA 0.223 53.266 53.050 -0.011 0.000 1.043 111 N CB 0.060 38.544 38.487 -0.006 0.000 1.441 111 N HN 0.243 nan 8.380 nan 0.000 0.490 115 L N 2.796 124.053 121.223 0.057 0.000 2.012 115 L HA 0.321 4.661 4.340 -0.000 0.000 0.210 115 L C 1.819 178.729 176.870 0.067 0.000 1.073 115 L CA 2.613 57.501 54.840 0.080 0.000 0.748 115 L CB -0.601 41.466 42.059 0.012 0.000 0.891 115 L HN 0.688 nan 8.230 nan 0.000 0.431 119 E N 1.148 121.477 120.200 0.215 0.000 2.058 119 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 119 E C 1.836 178.519 176.600 0.138 0.000 0.997 119 E CA 1.480 57.984 56.400 0.174 0.000 0.801 119 E CB -0.122 29.646 29.700 0.113 0.000 0.746 119 E HN 0.219 nan 8.360 nan 0.000 0.450 120 R N 0.532 121.087 120.500 0.092 0.000 2.293 120 R HA -0.084 4.256 4.340 -0.000 0.000 0.219 120 R C 1.669 178.023 176.300 0.089 0.000 1.091 120 R CA 0.585 56.725 56.100 0.067 0.000 1.004 120 R CB 0.046 30.364 30.300 0.030 0.000 0.865 120 R HN 0.184 nan 8.270 nan 0.000 0.469 121 L N -1.357 119.959 121.223 0.155 0.000 2.607 121 L HA 0.248 4.587 4.340 -0.000 0.000 0.228 121 L C 1.037 178.056 176.870 0.248 0.000 1.123 121 L CA 0.454 55.425 54.840 0.219 0.000 0.890 121 L CB 0.841 43.078 42.059 0.297 0.000 1.103 121 L HN 0.427 nan 8.230 nan 0.000 0.468 122 G N -1.076 107.850 108.800 0.208 0.000 2.144 122 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 122 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 122 G C -0.064 174.860 174.900 0.041 0.000 0.988 122 G CA -0.565 44.586 45.100 0.086 0.000 0.659 122 G HN 0.233 nan 8.290 nan 0.000 0.522 123 Y N 0.508 120.849 120.300 0.070 0.000 2.309 123 Y HA 0.517 5.066 4.550 -0.001 0.000 0.327 123 Y C 0.729 176.658 175.900 0.049 0.000 1.172 123 Y CA -0.022 58.109 58.100 0.052 0.000 1.280 123 Y CB 1.134 39.631 38.460 0.061 0.000 1.234 123 Y HN 0.248 nan 8.280 nan 0.000 0.512 124 E N 2.549 122.839 120.200 0.150 0.000 2.187 124 E HA 0.134 4.484 4.350 -0.000 0.000 0.268 124 E C -1.178 175.506 176.600 0.140 0.000 0.896 124 E CA -0.713 55.754 56.400 0.113 0.000 0.766 124 E CB 0.655 30.379 29.700 0.041 0.000 1.142 124 E HN 0.670 nan 8.360 nan 0.000 0.408 125 H N 3.356 122.449 119.070 0.038 0.000 2.848 125 H HA 0.422 4.977 4.556 -0.000 0.000 0.317 125 H C -0.914 174.420 175.328 0.011 0.000 1.046 125 H CA -0.154 55.907 56.048 0.021 0.000 1.470 125 H CB 0.796 30.570 29.762 0.019 0.000 1.483 125 H HN 0.585 nan 8.280 nan 0.000 0.548 126 A N 4.438 127.168 122.820 -0.151 0.000 2.295 126 A HA 0.152 4.472 4.320 -0.000 0.000 0.318 126 A C -0.145 177.177 177.584 -0.438 0.000 1.134 126 A CA -0.834 51.062 52.037 -0.235 0.000 0.827 126 A CB 0.632 19.588 19.000 -0.073 0.000 1.136 126 A HN 0.865 nan 8.150 nan 0.000 0.493 127 D N 2.112 122.328 120.400 -0.307 0.000 2.741 127 D HA 0.327 4.967 4.640 -0.000 0.000 0.233 127 D C -0.045 176.200 176.300 -0.090 0.000 1.160 127 D CA 0.352 54.220 54.000 -0.221 0.000 1.003 127 D CB 0.131 40.834 40.800 -0.160 0.000 1.064 127 D HN 0.387 nan 8.370 nan 0.000 0.503 128 V N -1.951 117.932 119.914 -0.052 0.000 2.960 128 V HA 0.595 4.715 4.120 -0.000 0.000 0.315 128 V C -0.241 175.862 176.094 0.015 0.000 1.087 128 V CA -1.108 61.184 62.300 -0.014 0.000 0.982 128 V CB 2.465 34.284 31.823 -0.007 0.000 1.039 128 V HN 0.014 nan 8.190 nan 0.000 0.437 129 L N 1.994 123.222 121.223 0.009 0.000 2.309 129 L HA 0.545 4.884 4.340 -0.000 0.000 0.282 129 L C 0.256 177.130 176.870 0.008 0.000 1.036 129 L CA -0.296 54.551 54.840 0.012 0.000 0.806 129 L CB 1.948 44.009 42.059 0.003 0.000 1.220 129 L HN 0.773 nan 8.230 nan 0.000 0.429 130 S N 4.078 119.783 115.700 0.008 0.000 2.404 130 S HA 0.507 4.977 4.470 -0.000 0.000 0.309 130 S C -0.280 174.314 174.600 -0.010 0.000 1.076 130 S CA -0.503 57.699 58.200 0.003 0.000 1.095 130 S CB 0.437 63.641 63.200 0.007 0.000 0.972 130 S HN 0.245 nan 8.310 nan 0.000 0.484 131 L N 2.788 124.004 121.223 -0.012 0.000 2.334 131 L HA 0.852 5.191 4.340 -0.000 0.000 0.275 131 L C 0.615 177.469 176.870 -0.028 0.000 1.036 131 L CA 0.079 54.905 54.840 -0.023 0.000 0.807 131 L CB 1.641 43.687 42.059 -0.021 0.000 1.231 131 L HN 0.707 nan 8.230 nan 0.000 0.438 132 G N 1.383 110.158 108.800 -0.041 0.000 2.746 132 G HA2 0.584 4.544 3.960 -0.000 0.000 0.297 132 G HA3 0.584 4.544 3.960 -0.000 0.000 0.297 132 G C -1.922 172.942 174.900 -0.059 0.000 1.426 132 G CA -0.505 44.565 45.100 -0.050 0.000 0.989 132 G HN 0.423 nan 8.290 nan 0.000 0.520 133 K N 0.954 121.321 120.400 -0.056 0.000 2.535 133 K HA 0.481 4.801 4.320 -0.000 0.000 0.250 133 K C -0.828 175.739 176.600 -0.055 0.000 0.948 133 K CA -0.967 55.286 56.287 -0.056 0.000 0.796 133 K CB 2.180 34.654 32.500 -0.043 0.000 1.216 133 K HN 0.456 nan 8.250 nan 0.000 0.432 134 R N 4.172 124.634 120.500 -0.062 0.000 2.347 134 R HA 0.203 4.542 4.340 -0.000 0.000 0.304 134 R C 0.438 176.717 176.300 -0.036 0.000 1.072 134 R CA 0.237 56.306 56.100 -0.052 0.000 0.980 134 R CB 0.391 30.654 30.300 -0.061 0.000 0.986 134 R HN 0.734 nan 8.270 nan 0.000 0.448 135 L N 4.106 125.313 121.223 -0.028 0.000 2.467 135 L HA 0.342 4.682 4.340 -0.000 0.000 0.213 135 L C 0.241 177.104 176.870 -0.011 0.000 1.053 135 L CA 0.248 55.077 54.840 -0.020 0.000 0.847 135 L CB 0.245 42.292 42.059 -0.020 0.000 1.075 135 L HN 0.523 nan 8.230 nan 0.000 0.479 136 I N -0.096 120.469 120.570 -0.007 0.000 2.478 136 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 136 I C -0.791 175.334 176.117 0.013 0.000 1.042 136 I CA -0.508 60.794 61.300 0.004 0.000 1.067 136 I CB 2.404 40.408 38.000 0.008 0.000 1.233 136 I HN -0.086 nan 8.210 nan 0.000 0.431 137 E N 4.244 124.456 120.200 0.019 0.000 2.301 137 E HA 0.284 4.634 4.350 -0.000 0.000 0.275 137 E C -1.091 175.537 176.600 0.047 0.000 1.030 137 E CA -0.375 56.045 56.400 0.034 0.000 0.852 137 E CB 1.003 30.719 29.700 0.028 0.000 1.060 137 E HN 0.320 nan 8.360 nan 0.000 0.401 138 D N 1.522 121.962 120.400 0.068 0.000 2.340 138 D HA 0.146 4.786 4.640 -0.000 0.000 0.251 138 D C 0.641 176.983 176.300 0.071 0.000 1.080 138 D CA -0.307 53.734 54.000 0.069 0.000 0.971 138 D CB 1.175 42.022 40.800 0.077 0.000 1.137 138 D HN 0.389 nan 8.370 nan 0.000 0.475 139 E N -0.052 120.185 120.200 0.060 0.000 2.121 139 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 139 E C 0.721 177.352 176.600 0.052 0.000 0.940 139 E CA -0.035 56.397 56.400 0.053 0.000 0.884 139 E CB 0.237 29.963 29.700 0.044 0.000 0.874 139 E HN 0.578 nan 8.360 nan 0.000 0.471 140 E N 0.000 120.228 120.200 0.047 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 140 E CA 0.000 56.424 56.400 0.040 0.000 0.976 140 E CB 0.000 29.723 29.700 0.038 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440