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 2j22_1_A DATA FIRST_RESID 13 DATA SEQUENCE LSNIALTKET RQSSTDYNGF SRLAVDGNKN GDYGHHSVTH TKEDSPSWWE DATA SEQUENCE IDLAQTEELE KLIIYNRTDA EIQRLSNFDI IIYDSNDYEV FTQHIDSLES DATA SEQUENCE NNLSIDLKGL KGKKVRISLR SAGIPLSLAE VEVYTYK 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.993 176.870 0.206 0.000 1.165 13 L CA 0.000 54.922 54.840 0.137 0.000 0.813 13 L CB 0.000 42.114 42.059 0.091 0.000 0.961 14 S N 1.273 117.101 115.700 0.212 0.000 2.536 14 S HA 0.529 5.004 4.470 0.008 0.000 0.298 14 S C -0.731 173.902 174.600 0.056 0.000 1.083 14 S CA -0.681 57.614 58.200 0.159 0.000 0.995 14 S CB 2.104 65.350 63.200 0.076 0.000 1.058 14 S HN 0.615 nan 8.310 nan 0.000 0.488 15 N N 2.961 121.599 118.700 -0.104 0.000 2.555 15 N HA 0.181 4.926 4.740 0.008 0.000 0.244 15 N C 0.945 176.341 175.510 -0.190 0.000 1.114 15 N CA -0.739 52.056 53.050 -0.425 0.000 0.963 15 N CB -0.371 37.845 38.487 -0.453 0.000 1.276 15 N HN 0.756 nan 8.380 nan 0.000 0.510 16 I N 0.218 120.705 120.570 -0.139 0.000 3.444 16 I HA 0.137 4.311 4.170 0.008 0.000 0.287 16 I C 1.614 177.708 176.117 -0.039 0.000 1.302 16 I CA 0.214 61.480 61.300 -0.057 0.000 1.368 16 I CB -0.067 37.920 38.000 -0.022 0.000 1.048 16 I HN 0.260 nan 8.210 nan 0.000 0.487 17 A N 2.247 125.032 122.820 -0.059 0.000 1.940 17 A HA 0.004 4.329 4.320 0.008 0.000 0.219 17 A C 1.417 179.018 177.584 0.029 0.000 1.176 17 A CA 0.718 52.763 52.037 0.012 0.000 0.631 17 A CB -0.954 18.069 19.000 0.039 0.000 0.814 17 A HN 0.515 nan 8.150 nan 0.000 0.446 18 L N 1.304 122.527 121.223 -0.000 0.000 2.700 18 L HA -0.027 4.318 4.340 0.008 0.000 0.276 18 L C 1.560 178.445 176.870 0.026 0.000 1.200 18 L CA 0.886 55.735 54.840 0.016 0.000 0.951 18 L CB -0.762 41.297 42.059 0.000 0.000 1.226 18 L HN 0.759 nan 8.230 nan 0.000 0.489 19 T N -0.265 114.314 114.554 0.042 0.000 6.885 19 T HA -0.216 4.139 4.350 0.008 0.000 0.286 19 T C 0.603 175.319 174.700 0.027 0.000 2.119 19 T CA 1.099 63.221 62.100 0.035 0.000 3.358 19 T CB -1.223 67.658 68.868 0.022 0.000 1.764 19 T HN 0.528 nan 8.240 nan 0.000 1.202 20 K N 1.701 122.119 120.400 0.030 0.000 2.344 20 K HA 0.243 4.567 4.320 0.008 0.000 0.260 20 K C 0.733 177.335 176.600 0.004 0.000 0.988 20 K CA 0.132 56.429 56.287 0.015 0.000 0.909 20 K CB 0.205 32.717 32.500 0.020 0.000 0.968 20 K HN 0.699 nan 8.250 nan 0.000 0.505 21 E N 1.077 121.266 120.200 -0.020 0.000 2.324 21 E HA 0.038 4.392 4.350 0.008 0.000 0.271 21 E C -0.127 176.421 176.600 -0.086 0.000 1.028 21 E CA 0.061 56.437 56.400 -0.040 0.000 0.890 21 E CB 0.665 30.339 29.700 -0.043 0.000 1.004 21 E HN 0.496 nan 8.360 nan 0.000 0.431 22 T N 1.446 115.941 114.554 -0.097 0.000 2.932 22 T HA 0.744 5.099 4.350 0.008 0.000 0.289 22 T C -0.255 174.331 174.700 -0.190 0.000 1.039 22 T CA -1.123 60.838 62.100 -0.231 0.000 1.024 22 T CB 1.769 70.513 68.868 -0.206 0.000 1.090 22 T HN 0.615 nan 8.240 nan 0.000 0.496 23 R N 0.420 120.750 120.500 -0.285 0.000 2.752 23 R HA 0.689 5.033 4.340 0.008 0.000 0.271 23 R C -1.636 174.572 176.300 -0.154 0.000 1.026 23 R CA -1.027 54.996 56.100 -0.127 0.000 0.901 23 R CB 1.475 31.773 30.300 -0.003 0.000 1.243 23 R HN 0.920 nan 8.270 nan 0.000 0.463 24 Q N -0.358 119.322 119.800 -0.200 0.000 2.590 24 Q HA 0.279 4.623 4.340 0.008 0.000 0.295 24 Q C -0.249 175.169 176.000 -0.970 0.000 0.973 24 Q CA -0.479 55.005 55.803 -0.532 0.000 0.768 24 Q CB 1.765 30.430 28.738 -0.121 0.000 1.479 24 Q HN 0.732 nan 8.270 nan 0.000 0.419 25 S N 0.266 115.039 115.700 -1.544 0.000 2.383 25 S HA -0.063 4.412 4.470 0.008 0.000 0.229 25 S C 0.830 175.155 174.600 -0.458 0.000 1.030 25 S CA 1.242 58.708 58.200 -1.224 0.000 1.002 25 S CB -0.499 61.967 63.200 -1.223 0.000 0.829 25 S HN 0.999 nan 8.310 nan 0.000 0.467 26 S N -1.791 113.720 115.700 -0.316 0.000 2.655 26 S HA 0.621 5.096 4.470 0.008 0.000 0.266 26 S C -1.241 173.314 174.600 -0.075 0.000 1.149 26 S CA -0.885 57.226 58.200 -0.147 0.000 0.818 26 S CB 1.430 64.565 63.200 -0.108 0.000 1.130 26 S HN 0.168 nan 8.310 nan 0.000 0.476 27 T N 1.301 115.834 114.554 -0.035 0.000 2.886 27 T HA 0.737 5.092 4.350 0.008 0.000 0.292 27 T C -1.896 172.759 174.700 -0.076 0.000 1.012 27 T CA -0.374 61.730 62.100 0.007 0.000 0.982 27 T CB 1.614 70.541 68.868 0.097 0.000 1.018 27 T HN 0.640 nan 8.240 nan 0.000 0.451 28 D N 0.408 120.736 120.400 -0.120 0.000 2.671 28 D HA 0.467 5.111 4.640 0.008 0.000 0.232 28 D C -0.749 175.333 176.300 -0.364 0.000 1.114 28 D CA -0.372 53.376 54.000 -0.419 0.000 0.858 28 D CB 0.865 41.290 40.800 -0.625 0.000 1.544 28 D HN 0.603 nan 8.370 nan 0.000 0.471 29 Y N 1.133 121.302 120.300 -0.219 0.000 3.929 29 Y HA -0.287 4.267 4.550 0.007 0.000 0.225 29 Y C 0.842 176.674 175.900 -0.113 0.000 1.200 29 Y CA 0.385 58.379 58.100 -0.177 0.000 1.791 29 Y CB -2.469 35.785 38.460 -0.342 0.000 1.561 29 Y HN 0.513 nan 8.280 nan 0.000 0.657 30 N N -2.098 116.491 118.700 -0.185 0.000 2.693 30 N HA -0.171 4.573 4.740 0.008 0.000 0.249 30 N C 0.721 175.649 175.510 -0.970 0.000 1.119 30 N CA 1.315 53.957 53.050 -0.681 0.000 0.717 30 N CB -1.033 37.200 38.487 -0.423 0.000 1.071 30 N HN 0.854 nan 8.380 nan 0.000 0.555 31 G N -0.028 108.556 108.800 -0.361 0.000 3.343 31 G HA2 0.364 4.329 3.960 0.008 0.000 0.264 31 G HA3 0.364 4.329 3.960 0.008 0.000 0.264 31 G C 0.119 174.958 174.900 -0.102 0.000 0.884 31 G CA -0.490 44.554 45.100 -0.093 0.000 1.916 31 G HN 0.146 nan 8.290 nan 0.000 0.618 32 F N 0.903 120.922 119.950 0.114 0.000 2.563 32 F HA 0.113 4.643 4.527 0.005 0.000 0.363 32 F C 2.075 177.966 175.800 0.151 0.000 1.123 32 F CA -0.174 57.884 58.000 0.096 0.000 1.307 32 F CB 0.762 39.795 39.000 0.054 0.000 1.115 32 F HN 0.351 nan 8.300 nan 0.000 0.592 33 S N 2.869 118.782 115.700 0.355 0.000 2.392 33 S HA -0.320 4.154 4.470 0.008 0.000 0.232 33 S C 1.759 176.622 174.600 0.438 0.000 1.041 33 S CA 1.583 60.026 58.200 0.406 0.000 1.026 33 S CB -0.743 62.560 63.200 0.171 0.000 0.845 33 S HN 0.770 nan 8.310 nan 0.000 0.465 34 R N 1.085 121.763 120.500 0.297 0.000 2.316 34 R HA 0.289 4.634 4.340 0.008 0.000 0.202 34 R C 1.982 178.419 176.300 0.228 0.000 1.029 34 R CA 0.837 57.079 56.100 0.237 0.000 1.018 34 R CB -0.759 29.627 30.300 0.143 0.000 0.888 34 R HN 0.404 nan 8.270 nan 0.000 0.471 35 L N 0.580 121.943 121.223 0.233 0.000 2.275 35 L HA 0.036 4.380 4.340 0.008 0.000 0.215 35 L C 2.248 179.183 176.870 0.109 0.000 1.119 35 L CA 0.884 55.809 54.840 0.141 0.000 0.790 35 L CB -0.333 41.777 42.059 0.085 0.000 0.919 35 L HN 0.378 nan 8.230 nan 0.000 0.443 36 A N -0.212 122.710 122.820 0.170 0.000 2.238 36 A HA 0.105 4.429 4.320 0.008 0.000 0.208 36 A C 1.442 179.109 177.584 0.138 0.000 1.177 36 A CA 0.904 52.981 52.037 0.066 0.000 0.804 36 A CB -0.180 18.695 19.000 -0.209 0.000 0.823 36 A HN 0.297 nan 8.150 nan 0.000 0.482 37 V N -2.877 117.147 119.914 0.183 0.000 3.017 37 V HA 0.196 4.320 4.120 0.008 0.000 0.354 37 V C 0.366 176.513 176.094 0.088 0.000 1.389 37 V CA 0.367 62.754 62.300 0.145 0.000 1.163 37 V CB -0.002 31.936 31.823 0.191 0.000 1.178 37 V HN 0.371 nan 8.190 nan 0.000 0.547 38 D N 0.981 121.424 120.400 0.073 0.000 2.349 38 D HA 0.200 4.845 4.640 0.008 0.000 0.224 38 D C 1.649 177.965 176.300 0.025 0.000 1.029 38 D CA 0.729 54.760 54.000 0.051 0.000 0.879 38 D CB 0.221 41.055 40.800 0.057 0.000 0.906 38 D HN 1.068 nan 8.370 nan 0.000 0.528 39 G N 0.439 109.248 108.800 0.014 0.000 2.143 39 G HA2 -0.304 3.661 3.960 0.008 0.000 0.248 39 G HA3 -0.304 3.661 3.960 0.008 0.000 0.248 39 G C -0.085 174.796 174.900 -0.032 0.000 0.991 39 G CA 0.129 45.225 45.100 -0.006 0.000 0.689 39 G HN 0.632 nan 8.290 nan 0.000 0.522 40 N N -0.081 118.594 118.700 -0.041 0.000 2.483 40 N HA 0.438 5.183 4.740 0.008 0.000 0.267 40 N C 0.811 176.251 175.510 -0.117 0.000 0.998 40 N CA -0.783 52.226 53.050 -0.068 0.000 0.918 40 N CB 1.032 39.499 38.487 -0.033 0.000 1.215 40 N HN 0.196 nan 8.380 nan 0.000 0.500 41 K N 1.208 121.486 120.400 -0.205 0.000 2.444 41 K HA 0.095 4.420 4.320 0.008 0.000 0.193 41 K C 0.295 176.759 176.600 -0.228 0.000 1.024 41 K CA -0.249 55.841 56.287 -0.328 0.000 1.077 41 K CB 0.060 32.150 32.500 -0.683 0.000 0.833 41 K HN 0.416 nan 8.250 nan 0.000 0.517 42 N N 1.130 119.733 118.700 -0.162 0.000 2.411 42 N HA -0.060 4.685 4.740 0.008 0.000 0.265 42 N C 0.553 176.006 175.510 -0.096 0.000 1.266 42 N CA 0.315 53.277 53.050 -0.146 0.000 0.889 42 N CB 1.136 39.518 38.487 -0.174 0.000 1.069 42 N HN 0.237 nan 8.380 nan 0.000 0.476 43 G N 2.229 110.988 108.800 -0.069 0.000 3.189 43 G HA2 -0.067 3.897 3.960 0.008 0.000 0.225 43 G HA3 -0.067 3.897 3.960 0.008 0.000 0.225 43 G C 0.207 175.108 174.900 0.003 0.000 1.159 43 G CA -0.266 44.821 45.100 -0.021 0.000 0.763 43 G HN 0.660 nan 8.290 nan 0.000 0.549 44 D N -0.533 119.857 120.400 -0.017 0.000 2.339 44 D HA 0.070 4.715 4.640 0.008 0.000 0.256 44 D C 1.087 177.434 176.300 0.079 0.000 1.214 44 D CA -0.681 53.345 54.000 0.044 0.000 0.877 44 D CB 0.472 41.304 40.800 0.054 0.000 1.111 44 D HN 0.133 nan 8.370 nan 0.000 0.478 45 Y N 3.110 123.421 120.300 0.019 0.000 2.193 45 Y HA -0.138 4.416 4.550 0.008 0.000 0.285 45 Y C 2.189 178.100 175.900 0.018 0.000 1.166 45 Y CA 2.225 60.342 58.100 0.028 0.000 1.181 45 Y CB 0.024 38.495 38.460 0.017 0.000 0.976 45 Y HN 0.585 nan 8.280 nan 0.000 0.520 46 G N -2.986 105.825 108.800 0.018 0.000 2.920 46 G HA2 -0.136 3.829 3.960 0.008 0.000 0.208 46 G HA3 -0.136 3.829 3.960 0.008 0.000 0.208 46 G C 0.720 175.264 174.900 -0.594 0.000 1.159 46 G CA 0.184 45.148 45.100 -0.227 0.000 0.784 46 G HN 0.474 nan 8.290 nan 0.000 0.535 47 H N -0.539 118.331 119.070 -0.334 0.000 2.547 47 H HA 0.172 4.733 4.556 0.008 0.000 0.266 47 H C 0.663 175.858 175.328 -0.222 0.000 0.988 47 H CA 0.257 56.133 56.048 -0.287 0.000 1.147 47 H CB -0.248 29.421 29.762 -0.155 0.000 1.365 47 H HN 0.650 nan 8.280 nan 0.000 0.589 48 H N -1.801 117.177 119.070 -0.153 0.000 2.903 48 H HA -0.173 4.387 4.556 0.007 0.000 0.285 48 H C 0.643 175.870 175.328 -0.167 0.000 1.231 48 H CA 0.518 56.438 56.048 -0.214 0.000 1.135 48 H CB -1.448 28.244 29.762 -0.117 0.000 1.328 48 H HN 0.199 nan 8.280 nan 0.000 0.388 49 S N 0.475 116.127 115.700 -0.081 0.000 2.843 49 S HA 0.358 4.833 4.470 0.008 0.000 0.249 49 S C -0.160 174.386 174.600 -0.090 0.000 1.047 49 S CA -0.217 57.951 58.200 -0.054 0.000 1.042 49 S CB 0.567 63.755 63.200 -0.021 0.000 0.936 49 S HN 0.228 nan 8.310 nan 0.000 0.531 50 V N 2.687 122.487 119.914 -0.190 0.000 2.540 50 V HA 0.475 4.600 4.120 0.008 0.000 0.302 50 V C 0.630 176.702 176.094 -0.036 0.000 1.035 50 V CA -0.904 61.325 62.300 -0.119 0.000 0.873 50 V CB 1.504 33.290 31.823 -0.061 0.000 0.992 50 V HN 0.532 nan 8.190 nan 0.000 0.428 51 T N 0.647 115.225 114.554 0.040 0.000 2.766 51 T HA 0.379 4.733 4.350 0.008 0.000 0.295 51 T C -0.357 174.485 174.700 0.237 0.000 1.024 51 T CA -0.111 62.061 62.100 0.121 0.000 1.018 51 T CB 0.828 69.750 68.868 0.090 0.000 1.002 51 T HN 0.782 nan 8.240 nan 0.000 0.532 52 H N 0.654 119.814 119.070 0.149 0.000 3.188 52 H HA 0.304 4.865 4.556 0.008 0.000 0.325 52 H C -0.350 175.012 175.328 0.058 0.000 1.033 52 H CA -0.320 55.809 56.048 0.135 0.000 1.443 52 H CB 1.318 31.215 29.762 0.225 0.000 1.968 52 H HN 1.116 nan 8.280 nan 0.000 0.449 53 T N 1.312 116.010 114.554 0.240 0.000 2.847 53 T HA 0.470 4.825 4.350 0.008 0.000 0.279 53 T C 0.754 175.559 174.700 0.175 0.000 0.984 53 T CA -0.873 61.301 62.100 0.123 0.000 0.988 53 T CB 1.762 70.623 68.868 -0.011 0.000 1.040 53 T HN 0.418 nan 8.240 nan 0.000 0.528 54 K N 0.337 120.750 120.400 0.020 0.000 2.181 54 K HA 0.093 4.418 4.320 0.008 0.000 0.239 54 K C 0.339 176.959 176.600 0.034 0.000 1.073 54 K CA -0.176 56.109 56.287 -0.005 0.000 0.839 54 K CB 0.128 32.594 32.500 -0.056 0.000 1.116 54 K HN 0.656 nan 8.250 nan 0.000 0.518 55 E N 1.736 121.952 120.200 0.026 0.000 1.979 55 E HA 0.027 4.381 4.350 0.008 0.000 0.285 55 E C -0.925 175.691 176.600 0.026 0.000 1.188 55 E CA -0.164 56.258 56.400 0.038 0.000 1.214 55 E CB 0.137 29.860 29.700 0.039 0.000 1.210 55 E HN 0.280 nan 8.360 nan 0.000 0.477 56 D N 0.354 120.767 120.400 0.020 0.000 2.432 56 D HA 0.225 4.869 4.640 0.008 0.000 0.258 56 D C -0.086 176.247 176.300 0.055 0.000 1.146 56 D CA -0.350 53.663 54.000 0.021 0.000 1.015 56 D CB 1.448 42.237 40.800 -0.018 0.000 1.107 56 D HN -0.002 nan 8.370 nan 0.000 0.529 57 S N 1.111 116.857 115.700 0.077 0.000 2.112 57 S HA 0.327 4.802 4.470 0.008 0.000 0.151 57 S C -2.121 172.560 174.600 0.135 0.000 1.723 57 S CA -0.955 57.302 58.200 0.094 0.000 1.263 57 S CB 0.853 64.095 63.200 0.070 0.000 1.194 57 S HN 0.321 nan 8.310 nan 0.000 0.419 58 P HA 0.522 nan 4.420 nan 0.000 0.283 58 P C -0.567 176.853 177.300 0.200 0.000 1.278 58 P CA -0.587 62.630 63.100 0.194 0.000 0.834 58 P CB 0.833 32.676 31.700 0.239 0.000 1.150 59 S N 0.994 116.768 115.700 0.123 0.000 2.549 59 S HA 0.422 4.897 4.470 0.008 0.000 0.279 59 S C -0.127 174.578 174.600 0.175 0.000 1.321 59 S CA -0.423 57.800 58.200 0.039 0.000 1.054 59 S CB -0.045 63.162 63.200 0.012 0.000 0.899 59 S HN 0.571 nan 8.310 nan 0.000 0.497 60 W N 1.303 122.677 121.300 0.123 0.000 3.025 60 W HA 0.665 5.327 4.660 0.003 0.000 0.343 60 W C -2.120 174.550 176.519 0.251 0.000 1.246 60 W CA -1.378 56.067 57.345 0.167 0.000 1.178 60 W CB 0.853 30.401 29.460 0.148 0.000 1.463 60 W HN 0.742 nan 8.180 nan 0.000 0.578 61 W N 1.955 123.520 121.300 0.443 0.000 3.127 61 W HA 0.574 5.226 4.660 -0.013 0.000 0.330 61 W C -1.810 174.967 176.519 0.431 0.000 1.187 61 W CA -0.526 57.012 57.345 0.322 0.000 1.198 61 W CB 2.272 31.803 29.460 0.118 0.000 1.408 61 W HN 0.573 nan 8.180 nan 0.000 0.529 62 E N 5.098 125.130 120.200 -0.280 0.000 2.356 62 E HA 0.542 4.897 4.350 0.008 0.000 0.275 62 E C -1.973 174.066 176.600 -0.935 0.000 0.904 62 E CA -0.955 55.223 56.400 -0.370 0.000 0.757 62 E CB 2.412 32.096 29.700 -0.028 0.000 1.232 62 E HN 0.576 nan 8.360 nan 0.000 0.442 63 I N 2.463 122.695 120.570 -0.563 0.000 2.498 63 I HA 0.344 4.519 4.170 0.008 0.000 0.290 63 I C -1.593 174.454 176.117 -0.118 0.000 1.032 63 I CA -0.650 60.431 61.300 -0.365 0.000 1.073 63 I CB 1.555 39.461 38.000 -0.157 0.000 1.251 63 I HN 0.467 nan 8.210 nan 0.000 0.426 64 D N 7.227 127.569 120.400 -0.096 0.000 2.392 64 D HA 0.277 4.921 4.640 0.008 0.000 0.228 64 D C 0.615 176.905 176.300 -0.017 0.000 1.074 64 D CA -0.236 53.736 54.000 -0.047 0.000 0.838 64 D CB 1.416 42.180 40.800 -0.060 0.000 1.067 64 D HN 0.551 nan 8.370 nan 0.000 0.511 65 L N 3.283 124.511 121.223 0.008 0.000 2.610 65 L HA 0.090 4.435 4.340 0.008 0.000 0.232 65 L C 1.805 178.680 176.870 0.009 0.000 1.149 65 L CA 0.656 55.505 54.840 0.016 0.000 0.872 65 L CB -0.352 41.725 42.059 0.030 0.000 0.992 65 L HN 0.669 nan 8.230 nan 0.000 0.447 66 A N -0.204 122.616 122.820 0.001 0.000 3.681 66 A HA -0.280 4.045 4.320 0.008 0.000 0.238 66 A C 0.581 178.167 177.584 0.003 0.000 0.760 66 A CA 1.518 53.554 52.037 -0.002 0.000 1.474 66 A CB -1.096 17.903 19.000 -0.002 0.000 1.081 66 A HN 0.589 nan 8.150 nan 0.000 0.696 67 Q N -2.055 117.751 119.800 0.010 0.000 2.590 67 Q HA 0.675 5.020 4.340 0.008 0.000 0.295 67 Q C -0.397 175.616 176.000 0.022 0.000 0.973 67 Q CA -0.235 55.577 55.803 0.014 0.000 0.768 67 Q CB 0.589 29.334 28.738 0.012 0.000 1.479 67 Q HN 0.368 nan 8.270 nan 0.000 0.419 68 T N 2.040 116.610 114.554 0.026 0.000 2.934 68 T HA 0.169 4.524 4.350 0.008 0.000 0.306 68 T C -0.563 174.153 174.700 0.026 0.000 1.042 68 T CA 0.181 62.300 62.100 0.032 0.000 1.145 68 T CB 0.086 68.974 68.868 0.034 0.000 0.982 68 T HN 0.353 nan 8.240 nan 0.000 0.544 69 E N 2.113 122.329 120.200 0.028 0.000 2.343 69 E HA 0.249 4.603 4.350 0.008 0.000 0.270 69 E C -0.632 175.980 176.600 0.020 0.000 0.895 69 E CA -0.770 55.644 56.400 0.023 0.000 0.767 69 E CB 1.848 31.562 29.700 0.025 0.000 1.248 69 E HN 0.593 nan 8.360 nan 0.000 0.440 70 E N 1.806 122.016 120.200 0.017 0.000 2.129 70 E HA 0.222 4.576 4.350 0.008 0.000 0.283 70 E C -0.384 176.223 176.600 0.012 0.000 1.080 70 E CA -0.068 56.338 56.400 0.010 0.000 0.867 70 E CB 0.534 30.240 29.700 0.010 0.000 1.056 70 E HN 0.145 nan 8.360 nan 0.000 0.404 71 L N 3.809 125.030 121.223 -0.002 0.000 2.264 71 L HA 0.174 4.519 4.340 0.008 0.000 0.289 71 L C 1.183 178.050 176.870 -0.005 0.000 1.044 71 L CA -0.478 54.364 54.840 0.003 0.000 0.807 71 L CB 0.954 43.001 42.059 -0.021 0.000 1.192 71 L HN 0.515 nan 8.230 nan 0.000 0.425 72 E N 2.091 122.313 120.200 0.037 0.000 2.132 72 E HA 0.135 4.489 4.350 0.008 0.000 0.193 72 E C 0.158 176.775 176.600 0.028 0.000 0.951 72 E CA 0.662 57.079 56.400 0.029 0.000 0.843 72 E CB 0.658 30.389 29.700 0.051 0.000 0.807 72 E HN 0.426 nan 8.360 nan 0.000 0.467 73 K N 0.314 120.774 120.400 0.099 0.000 2.527 73 K HA 0.368 4.693 4.320 0.008 0.000 0.260 73 K C -1.808 174.907 176.600 0.192 0.000 0.937 73 K CA -0.708 55.644 56.287 0.108 0.000 0.826 73 K CB 1.847 34.383 32.500 0.060 0.000 1.359 73 K HN -0.033 nan 8.250 nan 0.000 0.434 74 L N 5.194 126.498 121.223 0.134 0.000 2.333 74 L HA 0.590 4.934 4.340 0.008 0.000 0.280 74 L C -1.544 175.405 176.870 0.132 0.000 1.004 74 L CA -0.289 54.642 54.840 0.151 0.000 0.820 74 L CB 1.310 43.437 42.059 0.114 0.000 1.247 74 L HN 0.566 nan 8.230 nan 0.000 0.416 75 I N 6.155 126.822 120.570 0.162 0.000 2.436 75 I HA 0.434 4.609 4.170 0.008 0.000 0.289 75 I C -0.729 175.358 176.117 -0.052 0.000 1.010 75 I CA -0.508 60.811 61.300 0.033 0.000 1.098 75 I CB 1.800 39.848 38.000 0.079 0.000 1.266 75 I HN 0.508 nan 8.210 nan 0.000 0.434 76 I N 6.125 126.592 120.570 -0.171 0.000 2.378 76 I HA 0.310 4.484 4.170 0.008 0.000 0.291 76 I C -1.050 174.867 176.117 -0.333 0.000 0.992 76 I CA -0.496 60.703 61.300 -0.168 0.000 1.154 76 I CB 1.143 39.089 38.000 -0.090 0.000 1.315 76 I HN 0.377 nan 8.210 nan 0.000 0.448 77 Y N 4.963 125.223 120.300 -0.067 0.000 2.331 77 Y HA 0.333 4.883 4.550 -0.001 0.000 0.338 77 Y C 0.440 176.283 175.900 -0.095 0.000 0.976 77 Y CA -0.517 57.548 58.100 -0.058 0.000 1.137 77 Y CB 1.003 39.435 38.460 -0.047 0.000 1.172 77 Y HN 0.500 nan 8.280 nan 0.000 0.478 78 N N 2.373 121.094 118.700 0.035 0.000 2.445 78 N HA 0.172 4.917 4.740 0.008 0.000 0.264 78 N C -0.172 175.340 175.510 0.003 0.000 1.227 78 N CA -0.549 52.486 53.050 -0.024 0.000 0.963 78 N CB 0.686 39.156 38.487 -0.028 0.000 1.188 78 N HN 0.671 nan 8.380 nan 0.000 0.491 79 R N -0.586 119.901 120.500 -0.023 0.000 2.697 79 R HA -0.032 4.312 4.340 0.008 0.000 0.265 79 R C 0.652 176.958 176.300 0.010 0.000 1.009 79 R CA 1.101 57.205 56.100 0.007 0.000 1.099 79 R CB 0.233 30.534 30.300 0.002 0.000 0.965 79 R HN 0.843 nan 8.270 nan 0.000 0.428 80 T N -2.111 112.455 114.554 0.020 0.000 2.966 80 T HA -0.022 4.333 4.350 0.008 0.000 0.254 80 T C 1.051 175.758 174.700 0.013 0.000 0.961 80 T CA 0.172 62.280 62.100 0.013 0.000 0.915 80 T CB 0.081 68.954 68.868 0.008 0.000 1.186 80 T HN 0.762 nan 8.240 nan 0.000 0.505 81 D N 2.387 122.803 120.400 0.026 0.000 2.194 81 D HA 0.284 4.929 4.640 0.008 0.000 0.204 81 D C 0.843 177.148 176.300 0.008 0.000 0.964 81 D CA 0.648 54.663 54.000 0.024 0.000 0.846 81 D CB 0.156 40.986 40.800 0.049 0.000 0.962 81 D HN 0.648 nan 8.370 nan 0.000 0.490 82 A N -0.548 122.272 122.820 0.000 0.000 2.586 82 A HA 0.368 4.692 4.320 0.008 0.000 0.290 82 A C -0.707 176.859 177.584 -0.030 0.000 1.086 82 A CA -0.412 51.614 52.037 -0.019 0.000 0.665 82 A CB 0.997 19.977 19.000 -0.033 0.000 1.279 82 A HN -0.027 nan 8.150 nan 0.000 0.423 83 E N -0.528 119.652 120.200 -0.034 0.000 2.403 83 E HA -0.262 4.093 4.350 0.008 0.000 0.241 83 E C 0.897 177.473 176.600 -0.040 0.000 1.201 83 E CA 1.111 57.487 56.400 -0.041 0.000 0.721 83 E CB -2.044 27.618 29.700 -0.062 0.000 1.245 83 E HN 1.150 nan 8.360 nan 0.000 0.392 84 I N -1.799 118.756 120.570 -0.025 0.000 2.614 84 I HA -0.242 3.932 4.170 0.008 0.000 0.258 84 I C 2.281 178.387 176.117 -0.018 0.000 1.189 84 I CA 1.495 62.781 61.300 -0.023 0.000 1.462 84 I CB -0.326 37.668 38.000 -0.009 0.000 1.092 84 I HN 0.040 nan 8.210 nan 0.000 0.442 85 Q N 2.544 122.339 119.800 -0.009 0.000 2.364 85 Q HA -0.167 4.178 4.340 0.008 0.000 0.207 85 Q C 1.832 177.835 176.000 0.006 0.000 0.970 85 Q CA 1.219 57.026 55.803 0.006 0.000 0.888 85 Q CB -0.603 28.140 28.738 0.009 0.000 0.951 85 Q HN 0.608 nan 8.270 nan 0.000 0.469 86 R N 0.034 120.521 120.500 -0.021 0.000 2.152 86 R HA 0.006 4.351 4.340 0.008 0.000 0.232 86 R C 0.598 176.878 176.300 -0.034 0.000 1.117 86 R CA 0.478 56.561 56.100 -0.028 0.000 0.981 86 R CB -0.153 30.107 30.300 -0.067 0.000 0.870 86 R HN 0.137 nan 8.270 nan 0.000 0.451 87 L N 1.681 122.869 121.223 -0.057 0.000 2.387 87 L HA 0.126 4.471 4.340 0.008 0.000 0.267 87 L C -0.579 176.360 176.870 0.115 0.000 1.197 87 L CA 0.203 54.969 54.840 -0.123 0.000 1.070 87 L CB 0.042 41.968 42.059 -0.221 0.000 1.349 87 L HN 0.036 nan 8.230 nan 0.000 0.422 88 S N 1.406 117.253 115.700 0.245 0.000 2.588 88 S HA 0.446 4.921 4.470 0.008 0.000 0.269 88 S C -0.170 174.603 174.600 0.288 0.000 1.157 88 S CA -0.770 57.610 58.200 0.300 0.000 0.824 88 S CB 1.077 64.359 63.200 0.136 0.000 1.126 88 S HN 0.456 nan 8.310 nan 0.000 0.464 89 N N 0.196 118.964 118.700 0.114 0.000 2.667 89 N HA -0.165 4.580 4.740 0.008 0.000 0.263 89 N C -0.646 174.896 175.510 0.054 0.000 1.038 89 N CA 1.293 54.386 53.050 0.073 0.000 0.749 89 N CB -1.929 36.656 38.487 0.163 0.000 0.892 89 N HN 0.958 nan 8.380 nan 0.000 0.546 90 F N -1.285 118.463 119.950 -0.337 0.000 2.620 90 F HA 0.791 5.320 4.527 0.003 0.000 0.320 90 F C -0.361 175.254 175.800 -0.309 0.000 1.069 90 F CA -1.304 56.572 58.000 -0.207 0.000 0.953 90 F CB 1.296 40.249 39.000 -0.079 0.000 1.322 90 F HN -0.133 nan 8.300 nan 0.000 0.479 91 D N 1.847 122.328 120.400 0.135 0.000 2.248 91 D HA 0.499 5.144 4.640 0.008 0.000 0.246 91 D C -0.619 175.814 176.300 0.221 0.000 1.027 91 D CA -0.078 53.958 54.000 0.061 0.000 0.853 91 D CB 2.793 43.656 40.800 0.105 0.000 1.243 91 D HN 0.528 nan 8.370 nan 0.000 0.462 92 I N 2.444 123.085 120.570 0.119 0.000 2.339 92 I HA 0.371 4.546 4.170 0.008 0.000 0.290 92 I C -0.165 175.991 176.117 0.066 0.000 0.994 92 I CA -0.578 60.834 61.300 0.187 0.000 1.191 92 I CB 1.046 39.188 38.000 0.237 0.000 1.343 92 I HN 0.080 nan 8.210 nan 0.000 0.458 93 I N 7.128 127.731 120.570 0.055 0.000 2.466 93 I HA 0.473 4.647 4.170 0.008 0.000 0.289 93 I C -0.454 175.528 176.117 -0.225 0.000 1.026 93 I CA -0.494 60.709 61.300 -0.161 0.000 1.078 93 I CB 1.931 39.758 38.000 -0.288 0.000 1.249 93 I HN 0.343 nan 8.210 nan 0.000 0.429 94 I N 5.813 126.269 120.570 -0.190 0.000 2.404 94 I HA 0.436 4.611 4.170 0.008 0.000 0.293 94 I C -1.020 174.947 176.117 -0.249 0.000 0.992 94 I CA -0.734 60.517 61.300 -0.082 0.000 1.149 94 I CB 1.457 39.544 38.000 0.144 0.000 1.315 94 I HN 0.446 nan 8.210 nan 0.000 0.446 95 Y N 2.452 122.807 120.300 0.091 0.000 2.549 95 Y HA 0.332 4.883 4.550 0.001 0.000 0.339 95 Y C 0.148 176.087 175.900 0.065 0.000 1.053 95 Y CA -1.127 57.014 58.100 0.069 0.000 1.105 95 Y CB 1.112 39.581 38.460 0.015 0.000 1.258 95 Y HN 0.597 nan 8.280 nan 0.000 0.478 96 D N -1.150 119.397 120.400 0.245 0.000 2.447 96 D HA 0.092 4.737 4.640 0.008 0.000 0.265 96 D C 1.050 177.429 176.300 0.132 0.000 1.250 96 D CA -0.217 53.881 54.000 0.164 0.000 1.046 96 D CB 0.309 41.201 40.800 0.154 0.000 1.095 96 D HN 0.455 nan 8.370 nan 0.000 0.555 97 S N -1.273 114.482 115.700 0.092 0.000 2.507 97 S HA -0.159 4.316 4.470 0.008 0.000 0.235 97 S C 0.619 175.244 174.600 0.040 0.000 0.988 97 S CA 0.619 58.851 58.200 0.054 0.000 0.944 97 S CB -0.918 62.308 63.200 0.043 0.000 0.762 97 S HN 0.532 nan 8.310 nan 0.000 0.526 98 N N 1.249 119.998 118.700 0.081 0.000 2.235 98 N HA 0.187 4.932 4.740 0.008 0.000 0.209 98 N C -0.762 174.683 175.510 -0.107 0.000 1.122 98 N CA 0.171 53.258 53.050 0.060 0.000 0.845 98 N CB 0.327 38.946 38.487 0.219 0.000 1.004 98 N HN 0.088 nan 8.380 nan 0.000 0.499 99 D N -0.710 119.637 120.400 -0.089 0.000 3.041 99 D HA -0.210 4.435 4.640 0.008 0.000 0.220 99 D C -0.959 175.219 176.300 -0.203 0.000 1.157 99 D CA 1.013 54.877 54.000 -0.226 0.000 0.876 99 D CB -1.352 39.221 40.800 -0.377 0.000 1.107 99 D HN 0.357 nan 8.370 nan 0.000 0.422 100 Y N 0.650 121.039 120.300 0.148 0.000 2.334 100 Y HA 0.279 4.833 4.550 0.006 0.000 0.328 100 Y C 1.213 177.267 175.900 0.258 0.000 1.130 100 Y CA -0.655 57.554 58.100 0.181 0.000 1.163 100 Y CB 0.805 39.321 38.460 0.093 0.000 1.207 100 Y HN -0.187 nan 8.280 nan 0.000 0.471 101 E N 2.116 122.540 120.200 0.373 0.000 2.417 101 E HA 0.065 4.419 4.350 0.008 0.000 0.261 101 E C 0.318 176.969 176.600 0.085 0.000 1.000 101 E CA 0.139 56.587 56.400 0.080 0.000 0.919 101 E CB 0.833 30.530 29.700 -0.005 0.000 0.955 101 E HN 0.685 nan 8.360 nan 0.000 0.455 102 V N 2.980 122.923 119.914 0.048 0.000 3.605 102 V HA 0.401 4.526 4.120 0.008 0.000 0.284 102 V C -0.112 176.078 176.094 0.160 0.000 1.386 102 V CA -0.226 62.133 62.300 0.098 0.000 1.053 102 V CB -0.209 31.678 31.823 0.106 0.000 0.857 102 V HN 0.489 nan 8.190 nan 0.000 0.436 103 F N -0.061 119.840 119.950 -0.081 0.000 2.660 103 F HA 0.663 5.204 4.527 0.023 0.000 0.320 103 F C -1.256 174.488 175.800 -0.094 0.000 1.099 103 F CA -0.003 57.958 58.000 -0.065 0.000 1.061 103 F CB 1.377 40.352 39.000 -0.041 0.000 1.300 103 F HN -0.119 nan 8.300 nan 0.000 0.479 104 T N 4.934 119.006 114.554 -0.803 0.000 2.886 104 T HA 0.544 4.899 4.350 0.008 0.000 0.292 104 T C -1.610 172.550 174.700 -0.900 0.000 1.012 104 T CA -0.630 61.066 62.100 -0.673 0.000 0.982 104 T CB 1.859 70.534 68.868 -0.321 0.000 1.018 104 T HN 0.748 nan 8.240 nan 0.000 0.451 105 Q N 1.729 121.169 119.800 -0.601 0.000 2.305 105 Q HA 0.493 4.838 4.340 0.008 0.000 0.271 105 Q C -1.600 174.282 176.000 -0.196 0.000 1.046 105 Q CA -0.768 54.812 55.803 -0.373 0.000 0.798 105 Q CB 1.325 29.907 28.738 -0.260 0.000 1.286 105 Q HN 0.781 nan 8.270 nan 0.000 0.435 106 H N 3.895 122.827 119.070 -0.229 0.000 2.473 106 H HA 0.501 5.063 4.556 0.009 0.000 0.327 106 H C -0.837 174.300 175.328 -0.318 0.000 1.105 106 H CA -0.436 55.469 56.048 -0.238 0.000 1.280 106 H CB 0.784 30.444 29.762 -0.169 0.000 1.450 106 H HN 0.569 nan 8.280 nan 0.000 0.492 107 I N 4.963 124.877 120.570 -1.092 0.000 2.406 107 I HA 0.088 4.262 4.170 0.008 0.000 0.290 107 I C 0.315 176.006 176.117 -0.711 0.000 0.999 107 I CA -0.550 60.203 61.300 -0.912 0.000 1.124 107 I CB 1.821 38.950 38.000 -1.453 0.000 1.289 107 I HN 0.789 nan 8.210 nan 0.000 0.441 108 D N 3.534 123.782 120.400 -0.253 0.000 2.110 108 D HA -0.014 4.631 4.640 0.008 0.000 0.202 108 D C 0.785 177.059 176.300 -0.043 0.000 0.975 108 D CA 1.324 55.288 54.000 -0.061 0.000 0.839 108 D CB 0.526 41.334 40.800 0.014 0.000 0.996 108 D HN 0.640 nan 8.370 nan 0.000 0.464 109 S N -0.990 114.688 115.700 -0.037 0.000 2.587 109 S HA 0.503 4.978 4.470 0.008 0.000 0.269 109 S C -1.390 173.235 174.600 0.042 0.000 1.154 109 S CA -0.983 57.239 58.200 0.037 0.000 0.824 109 S CB 1.434 64.657 63.200 0.038 0.000 1.118 109 S HN -0.056 nan 8.310 nan 0.000 0.462 110 L N 1.769 123.040 121.223 0.079 0.000 2.307 110 L HA 0.573 4.917 4.340 0.008 0.000 0.282 110 L C 1.324 178.212 176.870 0.030 0.000 1.051 110 L CA 0.111 54.985 54.840 0.057 0.000 0.804 110 L CB 1.075 43.175 42.059 0.068 0.000 1.197 110 L HN 0.984 nan 8.230 nan 0.000 0.431 111 E N 0.080 120.290 120.200 0.016 0.000 2.216 111 E HA 0.035 4.389 4.350 0.008 0.000 0.192 111 E C 0.274 176.880 176.600 0.010 0.000 0.973 111 E CA 0.391 56.798 56.400 0.011 0.000 0.851 111 E CB 0.509 30.213 29.700 0.006 0.000 0.804 111 E HN 0.770 nan 8.360 nan 0.000 0.477 112 S N 0.746 116.450 115.700 0.008 0.000 2.776 112 S HA 0.108 4.582 4.470 0.008 0.000 0.306 112 S C 0.588 175.195 174.600 0.012 0.000 1.114 112 S CA -0.606 57.599 58.200 0.010 0.000 0.973 112 S CB 0.532 63.737 63.200 0.008 0.000 1.250 112 S HN 0.113 nan 8.310 nan 0.000 0.549 113 N N 0.927 119.642 118.700 0.025 0.000 2.575 113 N HA 0.015 4.760 4.740 0.008 0.000 0.192 113 N C -0.022 175.500 175.510 0.020 0.000 1.200 113 N CA 0.018 53.092 53.050 0.040 0.000 0.897 113 N CB -0.830 37.700 38.487 0.071 0.000 0.990 113 N HN 0.748 nan 8.380 nan 0.000 0.449 114 N N -0.822 117.850 118.700 -0.046 0.000 2.823 114 N HA 0.343 5.088 4.740 0.008 0.000 0.251 114 N C -1.936 173.487 175.510 -0.144 0.000 1.392 114 N CA -0.890 52.043 53.050 -0.195 0.000 0.864 114 N CB 1.601 39.806 38.487 -0.470 0.000 1.481 114 N HN 0.072 nan 8.380 nan 0.000 0.508 115 L N -0.398 120.721 121.223 -0.172 0.000 2.436 115 L HA 0.656 5.000 4.340 0.008 0.000 0.268 115 L C -1.270 175.546 176.870 -0.091 0.000 0.974 115 L CA -0.162 54.631 54.840 -0.079 0.000 0.826 115 L CB 2.204 44.270 42.059 0.012 0.000 1.291 115 L HN 0.687 nan 8.230 nan 0.000 0.406 116 S N 5.092 120.757 115.700 -0.058 0.000 2.472 116 S HA 0.787 5.262 4.470 0.008 0.000 0.303 116 S C -0.764 173.835 174.600 -0.001 0.000 1.099 116 S CA -0.665 57.513 58.200 -0.037 0.000 1.077 116 S CB 0.727 63.899 63.200 -0.048 0.000 1.031 116 S HN 0.537 nan 8.310 nan 0.000 0.487 117 I N 3.732 124.314 120.570 0.021 0.000 2.466 117 I HA 0.351 4.526 4.170 0.008 0.000 0.289 117 I C -0.726 175.395 176.117 0.006 0.000 1.026 117 I CA -0.746 60.573 61.300 0.031 0.000 1.078 117 I CB 2.012 40.057 38.000 0.074 0.000 1.249 117 I HN 0.504 nan 8.210 nan 0.000 0.429 118 D N 6.036 126.429 120.400 -0.011 0.000 2.255 118 D HA 0.359 5.003 4.640 0.008 0.000 0.249 118 D C 0.728 176.982 176.300 -0.078 0.000 1.078 118 D CA -0.104 53.877 54.000 -0.032 0.000 0.896 118 D CB 2.670 43.453 40.800 -0.028 0.000 1.194 118 D HN 0.423 nan 8.370 nan 0.000 0.429 119 L N 1.541 122.701 121.223 -0.104 0.000 2.858 119 L HA 0.085 4.430 4.340 0.008 0.000 0.251 119 L C 0.469 177.248 176.870 -0.152 0.000 1.149 119 L CA -0.194 54.519 54.840 -0.211 0.000 0.955 119 L CB 0.154 42.070 42.059 -0.238 0.000 1.289 119 L HN 0.251 nan 8.230 nan 0.000 0.542 120 K N 1.052 121.402 120.400 -0.082 0.000 3.356 120 K HA -0.260 4.065 4.320 0.008 0.000 0.270 120 K C 1.038 177.610 176.600 -0.047 0.000 0.901 120 K CA 0.617 56.872 56.287 -0.052 0.000 0.688 120 K CB -2.131 30.344 32.500 -0.043 0.000 1.460 120 K HN 0.616 nan 8.250 nan 0.000 0.458 121 G N 0.010 108.785 108.800 -0.042 0.000 2.168 121 G HA2 -0.344 3.621 3.960 0.008 0.000 0.263 121 G HA3 -0.344 3.621 3.960 0.008 0.000 0.263 121 G C 0.200 175.077 174.900 -0.038 0.000 0.977 121 G CA 0.146 45.229 45.100 -0.028 0.000 0.659 121 G HN 0.473 nan 8.290 nan 0.000 0.533 122 L N 0.946 122.125 121.223 -0.074 0.000 2.747 122 L HA 0.242 4.587 4.340 0.008 0.000 0.286 122 L C 0.777 177.623 176.870 -0.040 0.000 1.216 122 L CA 0.803 55.594 54.840 -0.081 0.000 0.930 122 L CB 0.085 42.032 42.059 -0.188 0.000 1.216 122 L HN 0.279 nan 8.230 nan 0.000 0.486 123 K N 4.702 125.096 120.400 -0.010 0.000 2.312 123 K HA 0.614 4.939 4.320 0.008 0.000 0.287 123 K C 0.168 176.784 176.600 0.028 0.000 1.062 123 K CA 0.177 56.471 56.287 0.011 0.000 0.934 123 K CB 0.879 33.391 32.500 0.020 0.000 1.027 123 K HN 0.871 nan 8.250 nan 0.000 0.478 124 G N 1.351 110.173 108.800 0.036 0.000 2.692 124 G HA2 0.257 4.221 3.960 0.008 0.000 0.291 124 G HA3 0.257 4.221 3.960 0.008 0.000 0.291 124 G C -0.519 174.421 174.900 0.068 0.000 1.423 124 G CA -0.564 44.574 45.100 0.064 0.000 0.843 124 G HN 0.559 nan 8.290 nan 0.000 0.486 125 K N -0.894 119.560 120.400 0.090 0.000 2.425 125 K HA 0.361 4.686 4.320 0.008 0.000 0.201 125 K C 0.386 177.032 176.600 0.078 0.000 1.128 125 K CA 0.368 56.697 56.287 0.070 0.000 1.000 125 K CB 0.319 32.852 32.500 0.055 0.000 0.961 125 K HN 0.285 nan 8.250 nan 0.000 0.555 126 K N 0.673 121.155 120.400 0.136 0.000 2.502 126 K HA 0.411 4.735 4.320 0.008 0.000 0.257 126 K C -1.726 175.030 176.600 0.259 0.000 0.938 126 K CA -0.982 55.402 56.287 0.161 0.000 0.819 126 K CB 2.942 35.522 32.500 0.133 0.000 1.333 126 K HN -0.195 nan 8.250 nan 0.000 0.434 127 V N 2.057 122.106 119.914 0.225 0.000 2.577 127 V HA 0.473 4.597 4.120 0.008 0.000 0.303 127 V C -0.864 175.420 176.094 0.316 0.000 1.042 127 V CA -0.868 61.594 62.300 0.271 0.000 0.872 127 V CB 1.855 33.840 31.823 0.269 0.000 0.998 127 V HN 0.669 nan 8.190 nan 0.000 0.423 128 R N 3.807 124.525 120.500 0.363 0.000 2.494 128 R HA 0.770 5.114 4.340 0.008 0.000 0.305 128 R C -1.413 175.126 176.300 0.398 0.000 0.959 128 R CA -0.436 55.898 56.100 0.389 0.000 0.864 128 R CB 1.529 32.056 30.300 0.379 0.000 1.159 128 R HN 0.739 nan 8.270 nan 0.000 0.446 129 I N 2.266 123.132 120.570 0.493 0.000 2.406 129 I HA 0.327 4.502 4.170 0.008 0.000 0.290 129 I C -0.567 175.776 176.117 0.376 0.000 0.999 129 I CA -0.486 61.039 61.300 0.374 0.000 1.124 129 I CB 2.113 40.254 38.000 0.235 0.000 1.289 129 I HN 0.492 nan 8.210 nan 0.000 0.441 130 S N 7.010 122.911 115.700 0.336 0.000 2.614 130 S HA 0.580 5.055 4.470 0.008 0.000 0.288 130 S C -0.670 174.101 174.600 0.286 0.000 1.137 130 S CA -0.631 57.772 58.200 0.338 0.000 0.992 130 S CB 0.910 64.286 63.200 0.293 0.000 1.026 130 S HN 0.421 nan 8.310 nan 0.000 0.486 131 L N 4.954 126.320 121.223 0.238 0.000 2.426 131 L HA 0.447 4.792 4.340 0.008 0.000 0.271 131 L C 1.532 178.521 176.870 0.199 0.000 1.169 131 L CA -0.640 54.325 54.840 0.207 0.000 0.836 131 L CB 0.452 42.590 42.059 0.132 0.000 1.112 131 L HN 0.616 nan 8.230 nan 0.000 0.465 132 R N 0.490 121.109 120.500 0.198 0.000 2.254 132 R HA 0.104 4.449 4.340 0.008 0.000 0.195 132 R C 0.122 176.501 176.300 0.132 0.000 0.957 132 R CA 0.111 56.316 56.100 0.174 0.000 1.024 132 R CB 0.087 30.519 30.300 0.219 0.000 0.952 132 R HN 0.508 nan 8.270 nan 0.000 0.484 133 S N 1.495 117.268 115.700 0.122 0.000 2.416 133 S HA 0.457 4.931 4.470 0.008 0.000 0.287 133 S C 0.102 174.754 174.600 0.086 0.000 1.139 133 S CA -0.561 57.694 58.200 0.092 0.000 1.058 133 S CB 1.458 64.706 63.200 0.080 0.000 0.967 133 S HN 0.264 nan 8.310 nan 0.000 0.495 134 A N 2.569 125.436 122.820 0.078 0.000 2.483 134 A HA 0.546 4.871 4.320 0.008 0.000 0.238 134 A C 1.491 179.110 177.584 0.058 0.000 1.070 134 A CA 0.283 52.364 52.037 0.073 0.000 0.770 134 A CB -0.605 18.435 19.000 0.066 0.000 1.008 134 A HN 1.769 nan 8.150 nan 0.000 0.497 135 G N 0.378 109.211 108.800 0.055 0.000 2.176 135 G HA2 -0.153 3.811 3.960 0.008 0.000 0.232 135 G HA3 -0.153 3.811 3.960 0.008 0.000 0.232 135 G C -0.012 174.914 174.900 0.044 0.000 0.986 135 G CA 0.143 45.270 45.100 0.045 0.000 0.643 135 G HN 0.759 nan 8.290 nan 0.000 0.522 136 I N 1.575 122.173 120.570 0.046 0.000 2.377 136 I HA 0.393 4.567 4.170 0.008 0.000 0.293 136 I C -2.280 173.854 176.117 0.028 0.000 0.987 136 I CA -2.861 58.460 61.300 0.036 0.000 1.185 136 I CB 1.222 39.242 38.000 0.034 0.000 1.341 136 I HN -0.168 nan 8.210 nan 0.000 0.455 137 P HA 0.219 nan 4.420 nan 0.000 0.275 137 P C -0.566 176.687 177.300 -0.078 0.000 1.227 137 P CA -0.470 62.635 63.100 0.008 0.000 0.781 137 P CB 0.828 32.574 31.700 0.077 0.000 0.906 138 L N 2.921 124.101 121.223 -0.072 0.000 2.275 138 L HA 0.505 4.850 4.340 0.008 0.000 0.288 138 L C -0.526 176.244 176.870 -0.166 0.000 1.046 138 L CA 0.483 55.256 54.840 -0.112 0.000 0.805 138 L CB 0.610 42.639 42.059 -0.050 0.000 1.193 138 L HN 0.201 nan 8.230 nan 0.000 0.426 139 S N 6.003 121.572 115.700 -0.218 0.000 2.594 139 S HA 0.720 5.194 4.470 0.008 0.000 0.296 139 S C -0.928 173.559 174.600 -0.190 0.000 1.124 139 S CA -0.512 57.572 58.200 -0.194 0.000 1.011 139 S CB 1.175 64.228 63.200 -0.245 0.000 1.016 139 S HN 0.542 nan 8.310 nan 0.000 0.485 140 L N 2.333 123.437 121.223 -0.198 0.000 2.356 140 L HA 0.594 4.939 4.340 0.008 0.000 0.277 140 L C 1.057 177.839 176.870 -0.148 0.000 0.996 140 L CA -0.809 53.881 54.840 -0.250 0.000 0.822 140 L CB 1.653 43.408 42.059 -0.506 0.000 1.256 140 L HN 0.782 nan 8.230 nan 0.000 0.413 141 A N 2.416 125.189 122.820 -0.079 0.000 1.897 141 A HA 0.039 4.364 4.320 0.008 0.000 0.215 141 A C 0.608 178.170 177.584 -0.036 0.000 1.181 141 A CA 1.322 53.336 52.037 -0.039 0.000 0.620 141 A CB 0.055 19.056 19.000 0.002 0.000 0.821 141 A HN 0.750 nan 8.150 nan 0.000 0.443 142 E N -2.325 117.874 120.200 -0.002 0.000 2.378 142 E HA 0.504 4.859 4.350 0.008 0.000 0.283 142 E C -1.984 174.634 176.600 0.030 0.000 0.979 142 E CA -0.329 56.090 56.400 0.031 0.000 0.795 142 E CB 1.948 31.680 29.700 0.054 0.000 1.221 142 E HN -0.008 nan 8.360 nan 0.000 0.428 143 V N 3.768 123.662 119.914 -0.035 0.000 2.407 143 V HA 0.447 4.572 4.120 0.008 0.000 0.291 143 V C -0.662 175.480 176.094 0.079 0.000 1.018 143 V CA -0.673 61.607 62.300 -0.033 0.000 0.842 143 V CB 1.570 33.258 31.823 -0.224 0.000 0.996 143 V HN 0.621 nan 8.190 nan 0.000 0.426 144 E N 3.473 123.733 120.200 0.101 0.000 2.179 144 E HA 0.656 5.011 4.350 0.008 0.000 0.275 144 E C -1.303 175.265 176.600 -0.052 0.000 0.945 144 E CA -0.703 55.692 56.400 -0.007 0.000 0.792 144 E CB 2.757 32.501 29.700 0.072 0.000 1.125 144 E HN 0.427 nan 8.360 nan 0.000 0.397 145 V N 3.838 123.633 119.914 -0.197 0.000 2.349 145 V HA 0.232 4.357 4.120 0.008 0.000 0.284 145 V C -1.225 174.728 176.094 -0.235 0.000 1.014 145 V CA -0.855 61.391 62.300 -0.090 0.000 0.826 145 V CB 0.114 31.945 31.823 0.014 0.000 1.009 145 V HN 0.597 nan 8.190 nan 0.000 0.431 146 Y N 3.032 123.359 120.300 0.045 0.000 2.326 146 Y HA 0.618 5.190 4.550 0.037 0.000 0.337 146 Y C 0.990 176.903 175.900 0.020 0.000 1.023 146 Y CA -0.326 57.793 58.100 0.033 0.000 1.143 146 Y CB 1.915 40.392 38.460 0.028 0.000 1.183 146 Y HN 0.738 nan 8.280 nan 0.000 0.485 147 T N -1.422 113.220 114.554 0.146 0.000 2.910 147 T HA 0.826 5.180 4.350 0.008 0.000 0.287 147 T C -0.164 174.593 174.700 0.096 0.000 1.050 147 T CA 0.385 62.541 62.100 0.094 0.000 1.011 147 T CB 1.224 70.123 68.868 0.052 0.000 1.195 147 T HN 1.162 nan 8.240 nan 0.000 0.540 148 Y N -2.466 117.872 120.300 0.062 0.000 2.919 148 Y HA 0.361 4.916 4.550 0.008 0.000 0.464 148 Y C 0.245 176.167 175.900 0.036 0.000 1.232 148 Y CA 0.375 58.505 58.100 0.050 0.000 2.397 148 Y CB -2.004 nan 38.460 nan 0.000 1.267 148 Y HN 2.315 nan 8.280 nan 0.000 0.633 149 K N 0.000 120.420 120.400 0.033 0.000 2.780 149 K HA 0.000 4.325 4.320 0.008 0.000 0.191 149 K CA 0.000 56.297 56.287 0.017 0.000 0.838 149 K CB 0.000 nan 32.500 nan 0.000 1.064 149 K HN 0.000 nan 8.250 nan 0.000 0.543