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 2zjr_1_M DATA FIRST_RESID 2 DATA SEQUENCE QTHIKINRGE LLRGIEQDHT RQLPDFRPGD TVRVDTKVRE GNRTRSQAFE DATA SEQUENCE GVVIAINGSG SRKSFTVRKI SFGEGVERVF PFASPLVNQV TIVERGKVRR DATA SEQUENCE AKLYYLRE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.775 176.000 -0.375 0.000 1.003 2 Q CA 0.000 55.606 55.803 -0.328 0.000 1.022 2 Q CB 0.000 28.660 28.738 -0.131 0.000 1.108 3 T N 0.274 114.692 114.554 -0.225 0.000 2.834 3 T HA 0.210 4.559 4.350 0.000 0.000 0.298 3 T C 0.163 174.764 174.700 -0.165 0.000 0.966 3 T CA -0.145 61.889 62.100 -0.110 0.000 1.141 3 T CB 0.561 69.394 68.868 -0.058 0.000 0.905 3 T HN 0.388 nan 8.240 nan 0.000 0.535 4 H N 2.879 121.948 119.070 -0.001 0.000 2.568 4 H HA 0.186 4.742 4.556 -0.000 0.000 0.302 4 H C 0.779 176.106 175.328 -0.001 0.000 1.065 4 H CA -0.483 55.564 56.048 -0.001 0.000 1.140 4 H CB -0.297 29.465 29.762 -0.001 0.000 1.474 4 H HN 0.724 nan 8.280 nan 0.000 0.545 5 I N -0.279 120.336 120.570 0.074 0.000 2.880 5 I HA -0.044 4.126 4.170 0.000 0.000 0.296 5 I C 0.110 176.254 176.117 0.045 0.000 1.220 5 I CA -0.328 61.001 61.300 0.048 0.000 1.435 5 I CB 0.382 38.395 38.000 0.022 0.000 1.339 5 I HN -0.246 nan 8.210 nan 0.000 0.583 6 K N 6.294 126.716 120.400 0.036 0.000 2.322 6 K HA 0.688 5.008 4.320 0.000 0.000 0.283 6 K C -0.454 176.157 176.600 0.018 0.000 1.042 6 K CA -0.126 56.178 56.287 0.028 0.000 0.958 6 K CB 0.465 32.977 32.500 0.019 0.000 0.984 6 K HN 0.566 nan 8.250 nan 0.000 0.473 7 I N 1.986 122.565 120.570 0.015 0.000 2.718 7 I HA 0.009 4.179 4.170 0.000 0.000 0.287 7 I C -1.506 174.614 176.117 0.005 0.000 1.645 7 I CA -0.576 60.728 61.300 0.008 0.000 1.030 7 I CB 2.096 40.100 38.000 0.006 0.000 1.470 7 I HN 0.650 nan 8.210 nan 0.000 0.455 8 N N 6.118 124.819 118.700 0.002 0.000 3.124 8 N HA 0.114 4.854 4.740 0.000 0.000 0.284 8 N C 1.346 176.855 175.510 -0.003 0.000 1.209 8 N CA -0.254 52.796 53.050 -0.000 0.000 1.149 8 N CB 0.216 38.702 38.487 -0.002 0.000 1.434 8 N HN 0.627 nan 8.380 nan 0.000 0.529 9 R N 0.818 121.316 120.500 -0.002 0.000 2.226 9 R HA -0.125 4.215 4.340 0.000 0.000 0.246 9 R C 1.561 177.857 176.300 -0.007 0.000 1.161 9 R CA 1.633 57.730 56.100 -0.005 0.000 0.997 9 R CB -0.542 29.755 30.300 -0.006 0.000 0.870 9 R HN 0.295 nan 8.270 nan 0.000 0.465 10 G N 1.430 110.226 108.800 -0.006 0.000 2.604 10 G HA2 -0.376 3.583 3.960 0.000 0.000 0.216 10 G HA3 -0.376 3.583 3.960 0.000 0.000 0.216 10 G C 1.258 176.152 174.900 -0.011 0.000 1.265 10 G CA 0.903 45.999 45.100 -0.008 0.000 0.804 10 G HN 0.547 nan 8.290 nan 0.000 0.579 11 E N 0.129 120.323 120.200 -0.010 0.000 2.085 11 E HA -0.122 4.228 4.350 0.000 0.000 0.194 11 E C 2.593 179.184 176.600 -0.015 0.000 0.994 11 E CA 0.786 57.178 56.400 -0.013 0.000 0.801 11 E CB -0.294 29.399 29.700 -0.012 0.000 0.743 11 E HN 0.431 nan 8.360 nan 0.000 0.453 12 L N 0.219 121.434 121.223 -0.013 0.000 2.103 12 L HA -0.271 4.069 4.340 0.000 0.000 0.215 12 L C 2.445 179.304 176.870 -0.018 0.000 1.080 12 L CA 0.818 55.649 54.840 -0.014 0.000 0.764 12 L CB -0.375 41.678 42.059 -0.010 0.000 0.890 12 L HN 0.278 nan 8.230 nan 0.000 0.435 13 L N -0.947 120.267 121.223 -0.016 0.000 2.072 13 L HA -0.127 4.213 4.340 0.000 0.000 0.205 13 L C 2.653 179.507 176.870 -0.026 0.000 1.079 13 L CA 1.445 56.275 54.840 -0.017 0.000 0.752 13 L CB -0.714 41.338 42.059 -0.012 0.000 0.906 13 L HN 0.143 nan 8.230 nan 0.000 0.436 14 R N -0.238 120.247 120.500 -0.026 0.000 2.080 14 R HA -0.174 4.166 4.340 0.000 0.000 0.236 14 R C 2.218 178.491 176.300 -0.045 0.000 1.137 14 R CA 1.674 57.755 56.100 -0.032 0.000 0.943 14 R CB -0.865 29.419 30.300 -0.026 0.000 0.846 14 R HN 0.420 nan 8.270 nan 0.000 0.431 15 G N 1.130 109.906 108.800 -0.040 0.000 2.507 15 G HA2 -0.213 3.747 3.960 0.000 0.000 0.221 15 G HA3 -0.213 3.747 3.960 0.000 0.000 0.221 15 G C 1.055 175.911 174.900 -0.073 0.000 1.119 15 G CA 0.925 45.996 45.100 -0.048 0.000 0.751 15 G HN 0.364 nan 8.290 nan 0.000 0.574 16 I N 0.120 120.649 120.570 -0.069 0.000 2.966 16 I HA 0.342 4.512 4.170 0.000 0.000 0.323 16 I C 0.737 176.790 176.117 -0.107 0.000 1.253 16 I CA 0.148 61.392 61.300 -0.093 0.000 1.089 16 I CB 0.510 38.483 38.000 -0.046 0.000 1.812 16 I HN 0.294 nan 8.210 nan 0.000 0.534 17 E N 1.105 121.216 120.200 -0.148 0.000 1.669 17 E HA -0.131 4.219 4.350 0.000 0.000 0.205 17 E C 1.548 178.093 176.600 -0.092 0.000 0.997 17 E CA 0.222 56.563 56.400 -0.098 0.000 1.175 17 E CB -0.042 29.637 29.700 -0.036 0.000 4.216 17 E HN 0.545 nan 8.360 nan 0.000 0.831 18 Q N 0.929 120.671 119.800 -0.097 0.000 2.172 18 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 18 Q C 0.731 176.686 176.000 -0.075 0.000 0.964 18 Q CA 1.515 57.282 55.803 -0.060 0.000 0.855 18 Q CB -0.065 28.645 28.738 -0.046 0.000 0.918 18 Q HN 0.132 nan 8.270 nan 0.000 0.444 19 D N 0.785 121.076 120.400 -0.183 0.000 2.354 19 D HA -0.127 4.513 4.640 0.000 0.000 0.216 19 D C 0.141 176.414 176.300 -0.045 0.000 0.970 19 D CA 0.972 54.852 54.000 -0.199 0.000 0.905 19 D CB 0.072 40.645 40.800 -0.378 0.000 0.903 19 D HN 0.468 nan 8.370 nan 0.000 0.508 20 H N -0.786 118.298 119.070 0.023 0.000 2.674 20 H HA 0.335 4.891 4.556 -0.000 0.000 0.235 20 H C -0.416 174.936 175.328 0.039 0.000 1.330 20 H CA -0.291 55.776 56.048 0.033 0.000 1.052 20 H CB 0.081 29.861 29.762 0.030 0.000 1.954 20 H HN -0.222 nan 8.280 nan 0.000 0.566 21 T N 1.364 115.995 114.554 0.128 0.000 2.886 21 T HA 0.471 4.821 4.350 0.000 0.000 0.292 21 T C -0.211 174.550 174.700 0.102 0.000 1.012 21 T CA -0.774 61.381 62.100 0.092 0.000 0.982 21 T CB 2.403 71.293 68.868 0.038 0.000 1.018 21 T HN 0.254 nan 8.240 nan 0.000 0.451 22 R N 2.530 123.112 120.500 0.136 0.000 2.628 22 R HA 0.379 4.719 4.340 0.000 0.000 0.288 22 R C -0.938 175.483 176.300 0.202 0.000 0.980 22 R CA -0.558 55.632 56.100 0.151 0.000 0.891 22 R CB 1.666 32.064 30.300 0.165 0.000 1.188 22 R HN 0.705 nan 8.270 nan 0.000 0.450 23 Q N 2.778 122.664 119.800 0.144 0.000 2.256 23 Q HA 0.547 4.887 4.340 0.000 0.000 0.232 23 Q C -0.440 175.640 176.000 0.133 0.000 0.965 23 Q CA -0.532 55.363 55.803 0.153 0.000 0.908 23 Q CB 1.552 30.333 28.738 0.072 0.000 1.209 23 Q HN 0.443 nan 8.270 nan 0.000 0.489 24 L N 0.342 121.619 121.223 0.089 0.000 2.479 24 L HA 0.490 4.830 4.340 0.000 0.000 0.255 24 L C -2.332 174.502 176.870 -0.060 0.000 1.026 24 L CA -2.286 52.539 54.840 -0.025 0.000 0.842 24 L CB 1.794 43.737 42.059 -0.193 0.000 1.444 24 L HN 0.462 nan 8.230 nan 0.000 0.409 25 P HA -0.096 nan 4.420 nan 0.000 0.271 25 P C -0.018 177.205 177.300 -0.128 0.000 1.212 25 P CA 0.078 63.182 63.100 0.007 0.000 0.788 25 P CB 0.508 32.267 31.700 0.098 0.000 0.865 26 D N 1.359 121.687 120.400 -0.119 0.000 2.049 26 D HA -0.136 4.504 4.640 0.000 0.000 0.233 26 D C 0.290 176.253 176.300 -0.562 0.000 0.994 26 D CA 0.909 54.749 54.000 -0.267 0.000 0.925 26 D CB -0.206 40.529 40.800 -0.107 0.000 1.146 26 D HN 0.443 nan 8.370 nan 0.000 0.472 27 F N -1.844 118.063 119.950 -0.071 0.000 2.029 27 F HA -0.245 4.282 4.527 -0.000 0.000 0.313 27 F C 0.345 176.126 175.800 -0.031 0.000 0.813 27 F CA 0.762 58.720 58.000 -0.071 0.000 0.939 27 F CB -0.900 38.020 39.000 -0.133 0.000 3.452 27 F HN 0.386 nan 8.300 nan 0.000 0.429 28 R N -0.978 119.688 120.500 0.276 0.000 2.658 28 R HA 0.439 4.779 4.340 0.000 0.000 0.223 28 R C -2.719 173.696 176.300 0.191 0.000 0.985 28 R CA 0.278 56.482 56.100 0.172 0.000 1.290 28 R CB 0.905 31.248 30.300 0.071 0.000 1.723 28 R HN 0.664 nan 8.270 nan 0.000 0.527 29 P HA 0.270 nan 4.420 nan 0.000 0.295 29 P C -1.444 175.903 177.300 0.078 0.000 1.043 29 P CA 0.216 63.382 63.100 0.111 0.000 1.500 29 P CB 0.830 32.577 31.700 0.078 0.000 1.844 30 G N -0.254 108.572 108.800 0.044 0.000 2.819 30 G HA2 0.038 3.998 3.960 0.000 0.000 0.682 30 G HA3 0.038 3.998 3.960 0.000 0.000 0.682 30 G C -1.074 173.825 174.900 -0.002 0.000 1.481 30 G CA -0.146 44.968 45.100 0.023 0.000 0.904 30 G HN 0.692 nan 8.290 nan 0.000 0.563 31 D N 0.330 120.717 120.400 -0.022 0.000 2.362 31 D HA 0.617 5.257 4.640 0.000 0.000 0.242 31 D C 0.962 177.205 176.300 -0.095 0.000 1.132 31 D CA 0.727 54.696 54.000 -0.051 0.000 0.907 31 D CB 0.881 41.650 40.800 -0.052 0.000 1.195 31 D HN 0.611 nan 8.370 nan 0.000 0.429 32 T N -0.719 113.762 114.554 -0.121 0.000 2.778 32 T HA 0.643 4.993 4.350 0.000 0.000 0.293 32 T C -0.963 173.660 174.700 -0.129 0.000 1.144 32 T CA -0.739 61.248 62.100 -0.188 0.000 1.010 32 T CB 1.620 70.284 68.868 -0.340 0.000 1.325 32 T HN 0.108 nan 8.240 nan 0.000 0.515 33 V N 1.815 121.644 119.914 -0.141 0.000 2.555 33 V HA 0.428 4.548 4.120 0.000 0.000 0.283 33 V C -0.493 175.534 176.094 -0.112 0.000 1.020 33 V CA -0.794 61.446 62.300 -0.100 0.000 0.883 33 V CB 1.401 33.169 31.823 -0.092 0.000 1.030 33 V HN 0.754 nan 8.190 nan 0.000 0.448 34 R N 4.533 124.980 120.500 -0.088 0.000 2.308 34 R HA 0.517 4.857 4.340 0.000 0.000 0.325 34 R C -0.926 175.303 176.300 -0.119 0.000 1.161 34 R CA -0.196 55.798 56.100 -0.175 0.000 1.022 34 R CB 0.834 30.900 30.300 -0.390 0.000 1.091 34 R HN 0.463 nan 8.270 nan 0.000 0.497 35 V N 5.498 125.355 119.914 -0.095 0.000 2.372 35 V HA 0.169 4.289 4.120 0.000 0.000 0.261 35 V C -0.159 175.906 176.094 -0.048 0.000 1.055 35 V CA -0.510 61.762 62.300 -0.047 0.000 0.930 35 V CB 0.314 32.114 31.823 -0.037 0.000 1.031 35 V HN 0.888 nan 8.190 nan 0.000 0.479 36 D N 2.510 122.901 120.400 -0.014 0.000 2.350 36 D HA 0.485 5.125 4.640 0.000 0.000 0.238 36 D C -0.211 176.117 176.300 0.046 0.000 0.989 36 D CA -0.588 53.419 54.000 0.012 0.000 0.921 36 D CB 1.695 42.528 40.800 0.056 0.000 1.297 36 D HN 0.295 nan 8.370 nan 0.000 0.490 37 T N 0.298 114.881 114.554 0.048 0.000 2.882 37 T HA 0.271 4.621 4.350 0.000 0.000 0.287 37 T C 0.115 174.849 174.700 0.056 0.000 0.992 37 T CA -0.585 61.542 62.100 0.045 0.000 1.076 37 T CB 0.703 69.592 68.868 0.035 0.000 0.961 37 T HN 0.322 nan 8.240 nan 0.000 0.490 38 K N 3.388 123.817 120.400 0.047 0.000 3.135 38 K HA 0.201 4.521 4.320 0.000 0.000 0.210 38 K C 1.473 178.093 176.600 0.032 0.000 1.176 38 K CA -0.087 56.227 56.287 0.045 0.000 1.064 38 K CB -0.015 32.515 32.500 0.049 0.000 1.009 38 K HN 0.530 nan 8.250 nan 0.000 0.472 39 V N -1.138 118.793 119.914 0.029 0.000 3.025 39 V HA -0.269 3.851 4.120 0.000 0.000 0.269 39 V C 1.444 177.549 176.094 0.018 0.000 1.159 39 V CA 1.256 63.569 62.300 0.022 0.000 1.171 39 V CB -0.963 30.872 31.823 0.020 0.000 0.762 39 V HN 0.417 nan 8.190 nan 0.000 0.530 40 R N 1.161 121.673 120.500 0.020 0.000 2.346 40 R HA 0.123 4.463 4.340 0.000 0.000 0.199 40 R C 0.158 176.466 176.300 0.013 0.000 1.015 40 R CA 0.381 56.490 56.100 0.015 0.000 1.058 40 R CB -0.326 29.982 30.300 0.014 0.000 0.921 40 R HN 0.701 nan 8.270 nan 0.000 0.475 41 E N 0.774 120.983 120.200 0.015 0.000 2.113 41 E HA 0.292 4.642 4.350 0.000 0.000 0.273 41 E C 0.541 177.147 176.600 0.011 0.000 0.924 41 E CA -0.227 56.181 56.400 0.013 0.000 0.764 41 E CB 1.560 31.269 29.700 0.016 0.000 1.104 41 E HN 0.213 nan 8.360 nan 0.000 0.406 42 G N 4.529 113.334 108.800 0.008 0.000 2.661 42 G HA2 -0.486 3.474 3.960 0.000 0.000 0.327 42 G HA3 -0.486 3.474 3.960 0.000 0.000 0.327 42 G C 0.832 175.736 174.900 0.007 0.000 1.320 42 G CA 0.951 46.055 45.100 0.007 0.000 0.997 42 G HN 0.730 nan 8.290 nan 0.000 0.543 43 N N 0.646 119.350 118.700 0.007 0.000 2.258 43 N HA -0.083 4.657 4.740 0.000 0.000 0.183 43 N C 1.374 176.890 175.510 0.009 0.000 1.029 43 N CA 0.727 53.781 53.050 0.007 0.000 0.857 43 N CB 0.090 38.581 38.487 0.007 0.000 1.008 43 N HN 0.716 nan 8.380 nan 0.000 0.433 44 R N 1.629 122.135 120.500 0.009 0.000 3.752 44 R HA -0.101 4.239 4.340 0.000 0.000 0.227 44 R C -0.918 175.390 176.300 0.013 0.000 0.592 44 R CA 0.617 56.724 56.100 0.011 0.000 0.981 44 R CB -0.370 29.936 30.300 0.011 0.000 0.973 44 R HN 0.166 nan 8.270 nan 0.000 0.330 45 T N 5.862 120.424 114.554 0.014 0.000 2.863 45 T HA 0.109 4.459 4.350 0.000 0.000 0.299 45 T C 0.642 175.354 174.700 0.019 0.000 0.973 45 T CA -0.370 61.739 62.100 0.017 0.000 0.994 45 T CB 0.416 69.293 68.868 0.015 0.000 0.961 45 T HN 0.536 nan 8.240 nan 0.000 0.552 46 R N 2.186 122.700 120.500 0.023 0.000 3.313 46 R HA 0.334 4.674 4.340 0.000 0.000 0.183 46 R C 0.111 176.428 176.300 0.029 0.000 0.873 46 R CA 0.109 56.225 56.100 0.027 0.000 1.253 46 R CB 0.120 30.439 30.300 0.032 0.000 0.675 46 R HN 0.484 nan 8.270 nan 0.000 0.479 47 S N -0.588 115.133 115.700 0.035 0.000 2.486 47 S HA 0.131 4.601 4.470 0.000 0.000 0.184 47 S C -1.711 172.914 174.600 0.043 0.000 0.774 47 S CA -0.617 57.604 58.200 0.035 0.000 0.995 47 S CB 0.042 63.256 63.200 0.023 0.000 1.427 47 S HN 0.528 nan 8.310 nan 0.000 0.398 48 Q N 1.604 121.442 119.800 0.062 0.000 2.221 48 Q HA 0.784 5.124 4.340 0.000 0.000 0.242 48 Q C -0.322 175.725 176.000 0.079 0.000 0.940 48 Q CA -0.513 55.338 55.803 0.080 0.000 0.896 48 Q CB 1.772 30.583 28.738 0.123 0.000 1.226 48 Q HN 0.699 nan 8.270 nan 0.000 0.463 49 A N 2.260 125.122 122.820 0.069 0.000 2.409 49 A HA 0.413 4.733 4.320 0.000 0.000 0.300 49 A C -1.528 176.090 177.584 0.055 0.000 1.273 49 A CA -0.446 51.617 52.037 0.043 0.000 0.774 49 A CB 0.197 19.190 19.000 -0.011 0.000 1.144 49 A HN 0.652 nan 8.150 nan 0.000 0.472 50 F N 2.463 122.411 119.950 -0.003 0.000 2.424 50 F HA 0.502 5.029 4.527 0.000 0.000 0.356 50 F C 0.516 176.305 175.800 -0.018 0.000 1.110 50 F CA 0.127 58.141 58.000 0.023 0.000 1.161 50 F CB 0.906 39.987 39.000 0.135 0.000 1.115 50 F HN 0.682 nan 8.300 nan 0.000 0.507 51 E N 4.757 124.739 120.200 -0.363 0.000 2.293 51 E HA 0.829 5.179 4.350 0.000 0.000 0.270 51 E C -0.800 175.648 176.600 -0.253 0.000 0.879 51 E CA -0.912 55.371 56.400 -0.196 0.000 0.756 51 E CB 2.078 31.683 29.700 -0.159 0.000 1.208 51 E HN 0.876 nan 8.360 nan 0.000 0.428 52 G N 0.807 109.544 108.800 -0.104 0.000 2.339 52 G HA2 0.226 4.186 3.960 0.000 0.000 0.302 52 G HA3 0.226 4.186 3.960 0.000 0.000 0.302 52 G C -0.870 174.032 174.900 0.003 0.000 1.425 52 G CA -0.543 44.511 45.100 -0.077 0.000 0.899 52 G HN 0.570 nan 8.290 nan 0.000 0.619 53 V N -0.322 119.592 119.914 -0.001 0.000 2.832 53 V HA 0.088 4.208 4.120 0.000 0.000 0.299 53 V C 1.030 177.158 176.094 0.057 0.000 1.201 53 V CA 0.208 62.517 62.300 0.014 0.000 1.325 53 V CB 1.013 32.833 31.823 -0.005 0.000 0.871 53 V HN 0.679 nan 8.190 nan 0.000 0.509 54 V N 6.721 126.671 119.914 0.060 0.000 2.407 54 V HA 0.300 4.420 4.120 0.000 0.000 0.278 54 V C 0.802 176.950 176.094 0.090 0.000 1.037 54 V CA 0.118 62.492 62.300 0.123 0.000 0.900 54 V CB 1.399 33.307 31.823 0.143 0.000 0.983 54 V HN 0.824 nan 8.190 nan 0.000 0.459 55 I N 2.321 122.942 120.570 0.085 0.000 4.147 55 I HA 0.810 4.980 4.170 0.000 0.000 0.329 55 I C 0.310 176.407 176.117 -0.034 0.000 1.424 55 I CA -0.135 61.156 61.300 -0.016 0.000 1.127 55 I CB 0.649 38.613 38.000 -0.060 0.000 1.128 55 I HN 0.519 nan 8.210 nan 0.000 0.417 56 A N 2.046 124.925 122.820 0.099 0.000 2.572 56 A HA 0.564 4.884 4.320 0.000 0.000 0.303 56 A C -0.416 177.310 177.584 0.237 0.000 1.059 56 A CA -0.597 51.504 52.037 0.106 0.000 0.788 56 A CB 0.410 19.464 19.000 0.090 0.000 1.282 56 A HN 0.453 nan 8.150 nan 0.000 0.397 57 I N -0.658 120.039 120.570 0.211 0.000 3.974 57 I HA 0.258 4.428 4.170 0.000 0.000 0.334 57 I C 0.156 176.391 176.117 0.197 0.000 1.437 57 I CA -0.662 60.810 61.300 0.285 0.000 1.113 57 I CB -0.215 37.932 38.000 0.245 0.000 1.063 57 I HN 0.464 nan 8.210 nan 0.000 0.400 58 N N 3.699 122.487 118.700 0.147 0.000 1.914 58 N HA -0.059 4.681 4.740 0.000 0.000 0.307 58 N C 0.830 176.370 175.510 0.049 0.000 1.207 58 N CA 2.050 55.156 53.050 0.093 0.000 0.818 58 N CB 0.008 38.552 38.487 0.095 0.000 1.034 58 N HN 0.725 nan 8.380 nan 0.000 0.488 59 G N -0.133 108.673 108.800 0.009 0.000 2.698 59 G HA2 0.056 4.016 3.960 0.000 0.000 0.225 59 G HA3 0.056 4.016 3.960 0.000 0.000 0.225 59 G C -0.750 174.095 174.900 -0.091 0.000 1.345 59 G CA 0.088 45.168 45.100 -0.033 0.000 0.871 59 G HN 1.676 nan 8.290 nan 0.000 0.540 60 S N -1.701 113.934 115.700 -0.107 0.000 2.611 60 S HA 0.866 5.336 4.470 0.000 0.000 0.270 60 S C 1.015 175.552 174.600 -0.106 0.000 1.131 60 S CA 0.643 58.761 58.200 -0.137 0.000 0.826 60 S CB 1.152 64.299 63.200 -0.088 0.000 1.095 60 S HN 3.296 nan 8.310 nan 0.000 0.461 61 G N 1.910 110.647 108.800 -0.105 0.000 2.641 61 G HA2 -0.210 3.750 3.960 0.000 0.000 0.254 61 G HA3 -0.210 3.750 3.960 0.000 0.000 0.254 61 G C 0.874 175.752 174.900 -0.036 0.000 1.315 61 G CA 0.380 45.446 45.100 -0.057 0.000 0.907 61 G HN 1.818 nan 8.290 nan 0.000 0.572 62 S N 0.105 115.812 115.700 0.012 0.000 2.399 62 S HA -0.284 4.186 4.470 0.000 0.000 0.235 62 S C 2.312 176.937 174.600 0.041 0.000 1.063 62 S CA 2.458 60.691 58.200 0.056 0.000 1.070 62 S CB -0.305 62.945 63.200 0.083 0.000 0.904 62 S HN 0.717 nan 8.310 nan 0.000 0.456 63 R N 1.262 121.770 120.500 0.013 0.000 2.235 63 R HA 0.115 4.455 4.340 0.000 0.000 0.213 63 R C 0.965 177.265 176.300 -0.001 0.000 1.059 63 R CA 0.386 56.493 56.100 0.013 0.000 0.997 63 R CB -0.148 30.155 30.300 0.005 0.000 0.884 63 R HN 0.296 nan 8.270 nan 0.000 0.462 64 K N 1.910 122.263 120.400 -0.079 0.000 2.518 64 K HA -0.049 4.271 4.320 0.000 0.000 0.276 64 K C -0.352 176.240 176.600 -0.013 0.000 0.974 64 K CA 0.647 56.812 56.287 -0.204 0.000 0.986 64 K CB 0.423 32.577 32.500 -0.577 0.000 0.901 64 K HN 0.165 nan 8.250 nan 0.000 0.497 65 S N 2.510 118.305 115.700 0.158 0.000 2.611 65 S HA 0.640 5.110 4.470 0.000 0.000 0.268 65 S C -1.165 173.902 174.600 0.778 0.000 1.156 65 S CA -1.127 57.431 58.200 0.596 0.000 0.817 65 S CB 0.662 64.037 63.200 0.292 0.000 1.122 65 S HN 0.603 nan 8.310 nan 0.000 0.466 66 F N -1.002 119.239 119.950 0.483 0.000 2.599 66 F HA 0.864 5.391 4.527 0.000 0.000 0.311 66 F C -0.845 175.106 175.800 0.251 0.000 1.076 66 F CA -0.802 57.426 58.000 0.381 0.000 0.937 66 F CB 1.835 41.101 39.000 0.444 0.000 1.282 66 F HN 0.528 nan 8.300 nan 0.000 0.460 67 T N 3.052 117.698 114.554 0.154 0.000 2.791 67 T HA 0.554 4.904 4.350 0.000 0.000 0.288 67 T C -0.671 174.084 174.700 0.092 0.000 0.999 67 T CA -0.639 61.470 62.100 0.015 0.000 0.952 67 T CB 1.149 70.060 68.868 0.071 0.000 0.938 67 T HN 0.721 nan 8.240 nan 0.000 0.444 68 V N 2.348 122.299 119.914 0.062 0.000 2.483 68 V HA 0.787 4.907 4.120 0.000 0.000 0.295 68 V C -0.159 176.075 176.094 0.232 0.000 1.035 68 V CA -1.376 61.043 62.300 0.198 0.000 0.896 68 V CB 1.435 33.459 31.823 0.335 0.000 0.986 68 V HN 0.802 nan 8.190 nan 0.000 0.447 69 R N 3.394 124.012 120.500 0.197 0.000 2.407 69 R HA 0.766 5.106 4.340 0.000 0.000 0.303 69 R C -0.646 175.753 176.300 0.165 0.000 0.981 69 R CA -0.424 55.778 56.100 0.170 0.000 0.905 69 R CB 1.423 31.770 30.300 0.078 0.000 1.099 69 R HN 0.994 nan 8.270 nan 0.000 0.459 70 K N 4.545 125.050 120.400 0.175 0.000 2.542 70 K HA 0.336 4.656 4.320 0.000 0.000 0.259 70 K C -1.489 175.114 176.600 0.005 0.000 0.932 70 K CA -0.687 55.596 56.287 -0.007 0.000 0.820 70 K CB 1.476 33.766 32.500 -0.349 0.000 1.345 70 K HN 0.634 nan 8.250 nan 0.000 0.432 71 I N 3.232 123.766 120.570 -0.060 0.000 2.330 71 I HA 0.150 4.320 4.170 0.000 0.000 0.286 71 I C -0.463 175.600 176.117 -0.090 0.000 1.025 71 I CA -0.463 60.815 61.300 -0.037 0.000 1.197 71 I CB 1.628 39.610 38.000 -0.030 0.000 1.358 71 I HN 0.538 nan 8.210 nan 0.000 0.467 72 S N 6.774 122.440 115.700 -0.057 0.000 2.498 72 S HA 0.538 5.008 4.470 0.000 0.000 0.317 72 S C -0.095 174.524 174.600 0.032 0.000 1.090 72 S CA -0.291 57.820 58.200 -0.149 0.000 1.089 72 S CB 0.302 63.404 63.200 -0.163 0.000 0.997 72 S HN 0.582 nan 8.310 nan 0.000 0.470 73 F N 2.832 122.774 119.950 -0.013 0.000 2.985 73 F HA -0.201 4.326 4.527 -0.000 0.000 0.303 73 F C 1.528 177.328 175.800 -0.001 0.000 0.976 73 F CA 0.664 58.661 58.000 -0.006 0.000 1.013 73 F CB -1.402 37.598 39.000 0.000 0.000 1.060 73 F HN 1.257 nan 8.300 nan 0.000 0.780 74 G N -0.024 108.860 108.800 0.141 0.000 2.175 74 G HA2 -0.307 3.653 3.960 0.000 0.000 0.265 74 G HA3 -0.307 3.653 3.960 0.000 0.000 0.265 74 G C -0.106 174.837 174.900 0.072 0.000 0.979 74 G CA 0.559 45.712 45.100 0.088 0.000 0.663 74 G HN 0.542 nan 8.290 nan 0.000 0.533 75 E N 0.108 120.357 120.200 0.082 0.000 2.246 75 E HA 0.486 4.836 4.350 0.000 0.000 0.266 75 E C 0.560 177.197 176.600 0.060 0.000 0.880 75 E CA -0.359 56.081 56.400 0.067 0.000 0.762 75 E CB 1.544 31.290 29.700 0.076 0.000 1.180 75 E HN 0.396 nan 8.360 nan 0.000 0.416 76 G N 1.500 110.328 108.800 0.048 0.000 2.305 76 G HA2 0.296 4.256 3.960 0.000 0.000 0.243 76 G HA3 0.296 4.256 3.960 0.000 0.000 0.243 76 G C -0.171 174.773 174.900 0.073 0.000 1.288 76 G CA 0.044 45.175 45.100 0.051 0.000 0.901 76 G HN 0.209 nan 8.290 nan 0.000 0.516 77 V N 2.431 122.413 119.914 0.113 0.000 2.888 77 V HA 0.495 4.615 4.120 0.000 0.000 0.309 77 V C -0.332 175.875 176.094 0.188 0.000 1.114 77 V CA -0.911 61.479 62.300 0.151 0.000 0.940 77 V CB 2.172 34.144 31.823 0.249 0.000 1.021 77 V HN 0.856 nan 8.190 nan 0.000 0.426 78 E N 2.588 122.824 120.200 0.060 0.000 2.238 78 E HA 0.671 5.021 4.350 0.000 0.000 0.267 78 E C -1.129 175.341 176.600 -0.216 0.000 0.887 78 E CA -0.969 55.430 56.400 -0.001 0.000 0.769 78 E CB 2.397 32.096 29.700 -0.002 0.000 1.187 78 E HN 0.401 nan 8.360 nan 0.000 0.416 79 R N 1.249 121.524 120.500 -0.376 0.000 2.807 79 R HA 0.559 4.899 4.340 0.000 0.000 0.276 79 R C -1.347 174.621 176.300 -0.553 0.000 0.979 79 R CA -0.923 54.787 56.100 -0.651 0.000 0.928 79 R CB 2.148 31.760 30.300 -1.146 0.000 1.191 79 R HN 0.292 nan 8.270 nan 0.000 0.471 80 V N 3.989 123.515 119.914 -0.646 0.000 2.378 80 V HA 0.477 4.597 4.120 0.000 0.000 0.288 80 V C -0.895 174.797 176.094 -0.670 0.000 1.016 80 V CA -0.506 61.505 62.300 -0.481 0.000 0.840 80 V CB 1.219 32.885 31.823 -0.262 0.000 0.994 80 V HN 0.511 nan 8.190 nan 0.000 0.431 81 F N 5.923 125.593 119.950 -0.467 0.000 2.482 81 F HA 0.523 5.050 4.527 0.000 0.000 0.331 81 F C -2.353 173.426 175.800 -0.036 0.000 1.115 81 F CA -2.457 55.332 58.000 -0.352 0.000 0.955 81 F CB 2.530 41.148 39.000 -0.636 0.000 1.136 81 F HN 0.291 nan 8.300 nan 0.000 0.452 82 P HA 0.139 nan 4.420 nan 0.000 0.280 82 P C 0.455 178.048 177.300 0.489 0.000 1.386 82 P CA -0.030 63.268 63.100 0.329 0.000 0.899 82 P CB 0.099 31.912 31.700 0.188 0.000 1.098 83 F N 3.010 123.158 119.950 0.331 0.000 2.076 83 F HA -0.307 4.220 4.527 0.000 0.000 0.294 83 F C 1.937 177.857 175.800 0.200 0.000 1.078 83 F CA 2.129 60.310 58.000 0.301 0.000 1.247 83 F CB -1.303 37.816 39.000 0.199 0.000 0.984 83 F HN 0.271 nan 8.300 nan 0.000 0.491 84 A N -0.905 122.138 122.820 0.372 0.000 2.684 84 A HA 0.331 4.651 4.320 0.000 0.000 0.288 84 A C 0.768 178.454 177.584 0.171 0.000 1.337 84 A CA 0.217 52.392 52.037 0.229 0.000 0.946 84 A CB -0.591 18.522 19.000 0.189 0.000 1.093 84 A HN 0.115 nan 8.150 nan 0.000 0.543 85 S N 0.693 116.509 115.700 0.193 0.000 2.448 85 S HA 0.351 4.821 4.470 0.000 0.000 0.279 85 S C -1.402 173.267 174.600 0.115 0.000 1.195 85 S CA -1.241 57.046 58.200 0.145 0.000 1.051 85 S CB 0.665 63.977 63.200 0.186 0.000 0.948 85 S HN 0.227 nan 8.310 nan 0.000 0.493 86 P HA -0.149 nan 4.420 nan 0.000 0.218 86 P C 0.985 178.322 177.300 0.061 0.000 1.147 86 P CA 1.193 64.325 63.100 0.053 0.000 0.827 86 P CB 0.067 31.783 31.700 0.027 0.000 0.778 87 L N -2.034 119.238 121.223 0.082 0.000 2.610 87 L HA 0.004 4.344 4.340 0.000 0.000 0.232 87 L C 0.463 177.391 176.870 0.097 0.000 1.149 87 L CA 0.204 55.099 54.840 0.091 0.000 0.872 87 L CB -0.099 42.028 42.059 0.114 0.000 0.992 87 L HN -0.180 nan 8.230 nan 0.000 0.447 88 V N 0.487 120.456 119.914 0.091 0.000 2.334 88 V HA 0.084 4.204 4.120 0.000 0.000 0.267 88 V C 0.692 176.793 176.094 0.013 0.000 1.040 88 V CA -0.196 62.122 62.300 0.030 0.000 0.866 88 V CB 1.280 33.129 31.823 0.045 0.000 1.019 88 V HN 0.204 nan 8.190 nan 0.000 0.468 89 N N 2.866 121.561 118.700 -0.009 0.000 2.124 89 N HA 0.005 4.745 4.740 0.000 0.000 0.189 89 N C 0.623 176.122 175.510 -0.019 0.000 1.050 89 N CA 1.045 54.092 53.050 -0.006 0.000 0.848 89 N CB 0.261 38.744 38.487 -0.006 0.000 1.027 89 N HN 0.836 nan 8.380 nan 0.000 0.435 90 Q N -0.670 119.102 119.800 -0.045 0.000 2.511 90 Q HA 0.539 4.879 4.340 0.000 0.000 0.289 90 Q C -1.621 174.320 176.000 -0.099 0.000 1.021 90 Q CA -0.835 54.934 55.803 -0.056 0.000 0.785 90 Q CB 2.112 30.826 28.738 -0.040 0.000 1.472 90 Q HN -0.086 nan 8.270 nan 0.000 0.411 91 V N 0.919 120.763 119.914 -0.117 0.000 2.709 91 V HA 0.728 4.848 4.120 0.000 0.000 0.308 91 V C -0.541 175.464 176.094 -0.147 0.000 1.062 91 V CA -0.314 61.874 62.300 -0.186 0.000 0.901 91 V CB 1.830 33.473 31.823 -0.300 0.000 1.003 91 V HN 0.984 nan 8.190 nan 0.000 0.425 92 T N 3.626 118.085 114.554 -0.159 0.000 2.912 92 T HA 0.657 5.007 4.350 0.000 0.000 0.299 92 T C -0.746 173.879 174.700 -0.124 0.000 1.052 92 T CA -0.657 61.379 62.100 -0.107 0.000 0.996 92 T CB 1.284 70.108 68.868 -0.074 0.000 1.070 92 T HN 0.323 nan 8.240 nan 0.000 0.465 93 I N 4.240 124.766 120.570 -0.073 0.000 2.638 93 I HA 0.247 4.417 4.170 0.000 0.000 0.286 93 I C 1.223 177.306 176.117 -0.057 0.000 1.088 93 I CA -0.410 60.852 61.300 -0.064 0.000 1.397 93 I CB 0.931 38.932 38.000 0.001 0.000 1.414 93 I HN 0.590 nan 8.210 nan 0.000 0.566 94 V N 2.923 122.801 119.914 -0.059 0.000 3.484 94 V HA 0.113 4.233 4.120 0.000 0.000 0.252 94 V C 0.143 176.217 176.094 -0.032 0.000 1.282 94 V CA 0.498 62.768 62.300 -0.049 0.000 1.104 94 V CB 0.275 32.061 31.823 -0.061 0.000 0.868 94 V HN 0.995 nan 8.190 nan 0.000 0.457 95 E N -0.117 120.068 120.200 -0.025 0.000 2.846 95 E HA 0.230 4.580 4.350 0.000 0.000 0.363 95 E C -0.771 175.831 176.600 0.002 0.000 0.933 95 E CA -0.644 55.749 56.400 -0.011 0.000 0.766 95 E CB 0.341 30.032 29.700 -0.014 0.000 1.404 95 E HN 0.180 nan 8.360 nan 0.000 0.408 96 R N 1.902 122.410 120.500 0.013 0.000 2.566 96 R HA 0.287 4.627 4.340 0.000 0.000 0.273 96 R C 0.425 176.740 176.300 0.025 0.000 0.981 96 R CA 1.142 57.257 56.100 0.026 0.000 1.091 96 R CB 0.572 30.887 30.300 0.025 0.000 0.924 96 R HN 0.574 nan 8.270 nan 0.000 0.411 97 G N 1.391 110.212 108.800 0.035 0.000 2.432 97 G HA2 0.351 4.311 3.960 0.000 0.000 0.331 97 G HA3 0.351 4.311 3.960 0.000 0.000 0.331 97 G C -1.114 173.810 174.900 0.039 0.000 1.170 97 G CA -0.562 44.559 45.100 0.034 0.000 0.943 97 G HN 0.279 nan 8.290 nan 0.000 0.483 98 K N 1.536 121.958 120.400 0.038 0.000 2.357 98 K HA 0.526 4.846 4.320 0.000 0.000 0.251 98 K C -0.564 176.065 176.600 0.048 0.000 1.069 98 K CA -0.570 55.739 56.287 0.037 0.000 0.994 98 K CB 0.570 33.086 32.500 0.027 0.000 1.411 98 K HN 0.362 nan 8.250 nan 0.000 0.450 99 V N 3.899 123.848 119.914 0.058 0.000 3.417 99 V HA 0.616 4.736 4.120 0.000 0.000 0.297 99 V C -0.363 175.762 176.094 0.052 0.000 1.271 99 V CA -0.600 61.746 62.300 0.077 0.000 1.012 99 V CB 1.761 33.659 31.823 0.124 0.000 1.241 99 V HN 0.790 nan 8.190 nan 0.000 0.477 100 R N 1.030 121.562 120.500 0.053 0.000 2.582 100 R HA 0.352 4.692 4.340 0.000 0.000 0.453 100 R C -0.868 175.447 176.300 0.025 0.000 0.969 100 R CA -0.272 55.841 56.100 0.023 0.000 1.113 100 R CB 0.549 30.843 30.300 -0.009 0.000 1.507 100 R HN 0.767 nan 8.270 nan 0.000 0.587 101 R N -2.194 118.335 120.500 0.049 0.000 2.979 101 R HA 0.271 4.611 4.340 0.000 0.000 0.245 101 R C -0.385 175.942 176.300 0.045 0.000 1.104 101 R CA -0.414 55.711 56.100 0.043 0.000 1.056 101 R CB 0.264 30.591 30.300 0.044 0.000 1.265 101 R HN -0.036 nan 8.270 nan 0.000 0.470 102 A N 1.558 124.394 122.820 0.027 0.000 2.265 102 A HA -0.102 4.218 4.320 0.000 0.000 0.203 102 A C 0.825 178.386 177.584 -0.039 0.000 1.285 102 A CA 1.198 53.244 52.037 0.015 0.000 0.839 102 A CB -0.371 18.643 19.000 0.023 0.000 0.758 102 A HN 0.622 nan 8.150 nan 0.000 0.502 103 K N -1.746 118.607 120.400 -0.078 0.000 2.401 103 K HA 0.549 4.869 4.320 0.000 0.000 0.230 103 K C 0.813 177.188 176.600 -0.374 0.000 1.183 103 K CA 0.881 56.976 56.287 -0.320 0.000 0.798 103 K CB 0.026 32.294 32.500 -0.388 0.000 1.455 103 K HN 0.306 nan 8.250 nan 0.000 0.430 104 L N -1.135 119.996 121.223 -0.154 0.000 4.383 104 L HA -0.287 4.053 4.340 0.000 0.000 0.402 104 L C 0.891 177.493 176.870 -0.446 0.000 0.803 104 L CA 0.450 55.046 54.840 -0.407 0.000 2.175 104 L CB -1.770 40.057 42.059 -0.388 0.000 1.434 104 L HN 0.142 nan 8.230 nan 0.000 0.591 105 Y N 0.339 120.610 120.300 -0.048 0.000 2.215 105 Y HA -0.341 4.209 4.550 0.000 0.000 0.282 105 Y C 2.713 178.585 175.900 -0.047 0.000 1.207 105 Y CA 2.411 60.492 58.100 -0.032 0.000 1.196 105 Y CB -1.312 37.172 38.460 0.040 0.000 0.969 105 Y HN 0.678 nan 8.280 nan 0.000 0.528 106 Y N -1.256 119.137 120.300 0.154 0.000 2.283 106 Y HA -0.211 4.339 4.550 -0.000 0.000 0.285 106 Y C 1.708 177.655 175.900 0.077 0.000 1.176 106 Y CA 1.130 59.288 58.100 0.098 0.000 1.229 106 Y CB -1.501 36.996 38.460 0.063 0.000 0.975 106 Y HN 0.107 nan 8.280 nan 0.000 0.537 107 L N 0.807 121.694 121.223 -0.560 0.000 2.633 107 L HA -0.035 4.305 4.340 0.000 0.000 0.235 107 L C 1.593 178.402 176.870 -0.102 0.000 1.163 107 L CA 0.679 55.295 54.840 -0.372 0.000 0.859 107 L CB -0.483 41.280 42.059 -0.493 0.000 0.973 107 L HN 0.257 nan 8.230 nan 0.000 0.451 108 R N 0.478 120.965 120.500 -0.021 0.000 2.391 108 R HA 0.116 4.456 4.340 0.000 0.000 0.225 108 R C -0.152 176.167 176.300 0.032 0.000 1.079 108 R CA 0.242 56.354 56.100 0.020 0.000 1.147 108 R CB -0.043 30.285 30.300 0.047 0.000 1.103 108 R HN 0.491 nan 8.270 nan 0.000 0.499 109 E N 0.000 120.223 120.200 0.038 0.000 2.725 109 E HA 0.000 4.350 4.350 0.000 0.000 0.291 109 E CA 0.000 56.428 56.400 0.046 0.000 0.976 109 E CB 0.000 29.735 29.700 0.059 0.000 0.812 109 E HN 0.000 nan 8.360 nan 0.000 0.440