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 1kpe_1_A DATA FIRST_RESID 14 DATA SEQUENCE GGDTIFGKII RKEIPAKIIF EDDRCLAFHD ISPQAPTHFL VIPKKHISQI DATA SEQUENCE SVAEDDDESL LGHLMIVGKK CAADLGLNKG YRMVVNEGSD GGQSVYHVHL DATA SEQUENCE HVLGGRQMHW PPG 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 14 G C 0.000 174.951 174.900 0.086 0.000 0.946 14 G CA 0.000 45.173 45.100 0.121 0.000 0.502 15 G N 0.899 109.702 108.800 0.005 0.000 2.381 15 G HA2 0.429 4.389 3.960 0.000 0.000 0.672 15 G HA3 0.429 4.389 3.960 0.000 0.000 0.672 15 G C -0.575 174.269 174.900 -0.093 0.000 1.324 15 G CA 0.079 45.088 45.100 -0.153 0.000 0.975 15 G HN 0.930 nan 8.290 nan 0.000 0.593 16 D N -0.165 120.206 120.400 -0.049 0.000 3.071 16 D HA 0.459 5.099 4.640 0.000 0.000 0.259 16 D C 0.902 177.208 176.300 0.010 0.000 1.331 16 D CA 0.399 54.408 54.000 0.015 0.000 0.861 16 D CB 0.084 40.927 40.800 0.072 0.000 1.059 16 D HN 0.891 nan 8.370 nan 0.000 0.486 17 T N -4.068 110.461 114.554 -0.042 0.000 2.838 17 T HA 0.365 4.715 4.350 0.000 0.000 0.292 17 T C 0.936 175.608 174.700 -0.046 0.000 1.113 17 T CA -0.963 61.117 62.100 -0.033 0.000 1.008 17 T CB 1.027 69.878 68.868 -0.028 0.000 1.259 17 T HN -0.017 nan 8.240 nan 0.000 0.520 18 I N -0.252 120.272 120.570 -0.077 0.000 2.454 18 I HA -0.015 4.155 4.170 0.000 0.000 0.254 18 I C 1.337 177.508 176.117 0.090 0.000 1.156 18 I CA 1.322 62.608 61.300 -0.024 0.000 1.433 18 I CB -0.191 37.785 38.000 -0.039 0.000 1.082 18 I HN 0.574 nan 8.210 nan 0.000 0.432 19 F N 0.860 120.719 119.950 -0.152 0.000 2.259 19 F HA 0.034 4.561 4.527 0.000 0.000 0.298 19 F C 2.496 178.106 175.800 -0.317 0.000 1.088 19 F CA 0.874 58.712 58.000 -0.269 0.000 1.358 19 F CB -1.709 37.072 39.000 -0.365 0.000 1.040 19 F HN 0.118 nan 8.300 nan 0.000 0.505 20 G N -0.074 108.702 108.800 -0.040 0.000 2.402 20 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 20 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 20 G C 1.819 176.680 174.900 -0.065 0.000 1.162 20 G CA 0.321 45.382 45.100 -0.064 0.000 0.777 20 G HN 0.252 nan 8.290 nan 0.000 0.539 21 K N -0.073 120.294 120.400 -0.055 0.000 2.147 21 K HA 0.053 4.373 4.320 0.000 0.000 0.205 21 K C 2.350 178.887 176.600 -0.106 0.000 1.049 21 K CA 0.761 57.011 56.287 -0.063 0.000 0.936 21 K CB -0.182 32.290 32.500 -0.047 0.000 0.722 21 K HN 0.333 nan 8.250 nan 0.000 0.446 22 I N 0.796 121.271 120.570 -0.158 0.000 2.286 22 I HA -0.242 3.928 4.170 0.000 0.000 0.245 22 I C 2.207 178.163 176.117 -0.268 0.000 1.104 22 I CA 1.145 62.273 61.300 -0.285 0.000 1.397 22 I CB -0.180 37.501 38.000 -0.532 0.000 1.072 22 I HN 0.097 nan 8.210 nan 0.000 0.417 23 I N 0.462 120.903 120.570 -0.216 0.000 2.286 23 I HA -0.238 3.932 4.170 0.000 0.000 0.248 23 I C 2.227 178.286 176.117 -0.098 0.000 1.115 23 I CA 1.283 62.496 61.300 -0.145 0.000 1.392 23 I CB -0.273 37.676 38.000 -0.086 0.000 1.065 23 I HN 0.129 nan 8.210 nan 0.000 0.418 24 R N 0.994 121.443 120.500 -0.084 0.000 2.313 24 R HA 0.002 4.342 4.340 0.000 0.000 0.199 24 R C 0.152 176.412 176.300 -0.067 0.000 0.958 24 R CA 0.083 56.147 56.100 -0.060 0.000 1.047 24 R CB 0.166 30.441 30.300 -0.043 0.000 0.955 24 R HN 0.118 nan 8.270 nan 0.000 0.481 25 K N -0.169 120.175 120.400 -0.093 0.000 3.130 25 K HA -0.236 4.084 4.320 0.000 0.000 0.282 25 K C 0.297 176.853 176.600 -0.073 0.000 1.145 25 K CA 1.082 57.314 56.287 -0.091 0.000 0.831 25 K CB -1.732 30.723 32.500 -0.075 0.000 1.226 25 K HN 0.479 nan 8.250 nan 0.000 0.478 26 E N 0.063 120.221 120.200 -0.070 0.000 2.216 26 E HA 0.006 4.356 4.350 0.000 0.000 0.192 26 E C 1.130 177.698 176.600 -0.054 0.000 0.988 26 E CA 1.118 57.487 56.400 -0.053 0.000 0.834 26 E CB 0.041 29.715 29.700 -0.044 0.000 0.772 26 E HN 0.655 nan 8.360 nan 0.000 0.479 27 I N -2.577 117.949 120.570 -0.073 0.000 2.865 27 I HA 0.495 4.665 4.170 0.000 0.000 0.302 27 I C -2.779 173.284 176.117 -0.091 0.000 1.140 27 I CA -2.964 58.296 61.300 -0.067 0.000 1.021 27 I CB 2.178 40.144 38.000 -0.056 0.000 1.233 27 I HN -0.313 nan 8.210 nan 0.000 0.427 28 P HA 0.563 nan 4.420 nan 0.000 0.274 28 P C -0.954 176.288 177.300 -0.098 0.000 1.237 28 P CA -0.185 62.869 63.100 -0.078 0.000 0.793 28 P CB 1.525 33.198 31.700 -0.044 0.000 0.977 29 A N 1.322 124.079 122.820 -0.105 0.000 2.612 29 A HA 0.455 4.775 4.320 0.000 0.000 0.293 29 A C -0.959 176.625 177.584 -0.001 0.000 1.075 29 A CA -0.835 51.146 52.037 -0.093 0.000 0.680 29 A CB 1.139 19.927 19.000 -0.353 0.000 1.279 29 A HN 0.408 nan 8.150 nan 0.000 0.411 30 K N 1.818 122.288 120.400 0.116 0.000 2.142 30 K HA 0.334 4.654 4.320 0.000 0.000 0.250 30 K C -0.768 175.959 176.600 0.212 0.000 1.148 30 K CA 0.172 56.562 56.287 0.172 0.000 1.040 30 K CB -0.126 32.521 32.500 0.245 0.000 1.569 30 K HN 0.538 nan 8.250 nan 0.000 0.361 31 I N 3.430 124.065 120.570 0.108 0.000 2.587 31 I HA -0.072 4.098 4.170 0.000 0.000 0.284 31 I C 1.382 177.528 176.117 0.049 0.000 1.134 31 I CA 0.210 61.559 61.300 0.082 0.000 1.410 31 I CB 0.459 38.463 38.000 0.006 0.000 1.392 31 I HN 0.528 nan 8.210 nan 0.000 0.545 32 I N 5.865 126.437 120.570 0.003 0.000 2.927 32 I HA 0.119 4.289 4.170 0.000 0.000 0.268 32 I C 0.217 176.371 176.117 0.062 0.000 1.153 32 I CA 0.655 61.919 61.300 -0.060 0.000 1.459 32 I CB 0.304 38.118 38.000 -0.310 0.000 1.149 32 I HN 0.431 nan 8.210 nan 0.000 0.443 33 F N 0.486 120.376 119.950 -0.099 0.000 2.703 33 F HA 0.493 5.020 4.527 0.000 0.000 0.308 33 F C -1.215 174.568 175.800 -0.028 0.000 1.126 33 F CA -0.716 57.241 58.000 -0.071 0.000 0.959 33 F CB 1.515 40.453 39.000 -0.104 0.000 1.297 33 F HN -0.153 nan 8.300 nan 0.000 0.441 34 E N 3.033 122.640 120.200 -0.987 0.000 2.372 34 E HA 0.474 4.824 4.350 0.000 0.000 0.279 34 E C -2.129 173.971 176.600 -0.832 0.000 0.946 34 E CA -0.612 55.424 56.400 -0.608 0.000 0.769 34 E CB 2.298 31.811 29.700 -0.311 0.000 1.230 34 E HN 0.693 nan 8.360 nan 0.000 0.442 35 D N 1.141 121.342 120.400 -0.332 0.000 2.958 35 D HA 0.126 4.766 4.640 0.000 0.000 0.306 35 D C 0.359 176.638 176.300 -0.035 0.000 1.226 35 D CA -0.296 53.610 54.000 -0.156 0.000 1.032 35 D CB -0.155 40.693 40.800 0.080 0.000 1.400 35 D HN 0.410 nan 8.370 nan 0.000 0.587 36 D N -1.104 119.305 120.400 0.015 0.000 2.347 36 D HA -0.101 4.539 4.640 0.000 0.000 0.215 36 D C 1.188 177.513 176.300 0.041 0.000 0.976 36 D CA 0.673 54.681 54.000 0.013 0.000 0.884 36 D CB -0.035 40.769 40.800 0.007 0.000 0.915 36 D HN 0.581 nan 8.370 nan 0.000 0.526 37 R N -0.255 120.298 120.500 0.088 0.000 2.521 37 R HA 0.280 4.620 4.340 0.000 0.000 0.289 37 R C 0.161 176.567 176.300 0.177 0.000 0.936 37 R CA -0.093 56.077 56.100 0.116 0.000 1.089 37 R CB -0.230 30.119 30.300 0.082 0.000 1.348 37 R HN 0.276 nan 8.270 nan 0.000 0.536 38 C N -0.821 118.594 119.300 0.191 0.000 3.318 38 C HA 0.839 5.299 4.460 0.000 0.000 0.322 38 C C -1.572 173.502 174.990 0.141 0.000 1.398 38 C CA -1.262 57.870 59.018 0.191 0.000 1.339 38 C CB 1.554 29.433 27.740 0.232 0.000 1.668 38 C HN 0.334 nan 8.230 nan 0.000 0.462 39 L N 1.760 123.069 121.223 0.143 0.000 2.436 39 L HA 0.831 5.171 4.340 0.000 0.000 0.268 39 L C -0.232 176.759 176.870 0.201 0.000 0.974 39 L CA -0.211 54.714 54.840 0.142 0.000 0.826 39 L CB 1.775 43.892 42.059 0.097 0.000 1.291 39 L HN 1.391 nan 8.230 nan 0.000 0.406 40 A N 4.464 127.402 122.820 0.197 0.000 2.331 40 A HA 0.884 5.204 4.320 0.000 0.000 0.320 40 A C -1.281 176.358 177.584 0.091 0.000 1.138 40 A CA -0.344 51.741 52.037 0.079 0.000 0.790 40 A CB 0.552 19.584 19.000 0.053 0.000 1.206 40 A HN 0.762 nan 8.150 nan 0.000 0.470 41 F N -0.252 119.627 119.950 -0.119 0.000 2.668 41 F HA 0.534 5.061 4.527 0.000 0.000 0.309 41 F C -0.439 175.275 175.800 -0.143 0.000 1.117 41 F CA -1.135 56.768 58.000 -0.162 0.000 0.951 41 F CB 0.770 39.691 39.000 -0.132 0.000 1.323 41 F HN 0.556 nan 8.300 nan 0.000 0.451 42 H N 1.425 120.551 119.070 0.093 0.000 2.815 42 H HA 0.061 4.617 4.556 -0.000 0.000 0.350 42 H C -0.555 174.769 175.328 -0.007 0.000 1.080 42 H CA 0.478 56.555 56.048 0.049 0.000 1.433 42 H CB 1.007 30.810 29.762 0.068 0.000 1.432 42 H HN 0.647 nan 8.280 nan 0.000 0.592 43 D N 2.635 123.010 120.400 -0.042 0.000 2.383 43 D HA -0.065 4.575 4.640 0.000 0.000 0.252 43 D C 1.277 177.569 176.300 -0.014 0.000 1.166 43 D CA -0.096 53.804 54.000 -0.167 0.000 0.879 43 D CB 0.736 41.137 40.800 -0.664 0.000 1.164 43 D HN 0.540 nan 8.370 nan 0.000 0.462 44 I N 2.632 123.241 120.570 0.064 0.000 2.700 44 I HA -0.177 3.993 4.170 0.000 0.000 0.261 44 I C 0.792 176.935 176.117 0.044 0.000 1.219 44 I CA 0.834 62.177 61.300 0.072 0.000 1.463 44 I CB 0.215 38.272 38.000 0.095 0.000 1.092 44 I HN 0.121 nan 8.210 nan 0.000 0.452 45 S N 2.218 117.931 115.700 0.022 0.000 2.060 45 S HA 0.371 4.841 4.470 0.000 0.000 0.156 45 S C -2.404 172.230 174.600 0.057 0.000 1.690 45 S CA -1.541 56.686 58.200 0.045 0.000 1.238 45 S CB 0.290 63.527 63.200 0.061 0.000 1.150 45 S HN 0.072 nan 8.310 nan 0.000 0.437 46 P HA 0.146 nan 4.420 nan 0.000 0.268 46 P C -0.219 177.248 177.300 0.278 0.000 1.204 46 P CA 0.033 63.249 63.100 0.193 0.000 0.768 46 P CB 0.739 32.527 31.700 0.147 0.000 0.842 47 Q N 0.559 120.639 119.800 0.465 0.000 2.219 47 Q HA 0.455 4.795 4.340 0.000 0.000 0.209 47 Q C 0.385 176.425 176.000 0.066 0.000 0.854 47 Q CA -0.039 55.867 55.803 0.171 0.000 0.960 47 Q CB 0.987 29.764 28.738 0.064 0.000 1.116 47 Q HN 0.624 nan 8.270 nan 0.000 0.500 48 A N 0.050 122.934 122.820 0.106 0.000 2.586 48 A HA 0.550 4.870 4.320 0.000 0.000 0.290 48 A C -2.325 175.324 177.584 0.110 0.000 1.086 48 A CA -0.990 51.088 52.037 0.067 0.000 0.665 48 A CB 0.565 19.571 19.000 0.010 0.000 1.279 48 A HN -0.175 nan 8.150 nan 0.000 0.423 49 P HA -0.051 nan 4.420 nan 0.000 0.216 49 P C 0.457 177.828 177.300 0.120 0.000 1.150 49 P CA 1.727 64.877 63.100 0.084 0.000 0.843 49 P CB 0.182 31.921 31.700 0.064 0.000 0.787 50 T N -0.587 114.061 114.554 0.156 0.000 2.815 50 T HA 0.304 4.654 4.350 0.000 0.000 0.289 50 T C -1.016 173.864 174.700 0.301 0.000 1.000 50 T CA -0.402 61.846 62.100 0.247 0.000 0.958 50 T CB 0.392 69.407 68.868 0.245 0.000 0.944 50 T HN 0.092 nan 8.240 nan 0.000 0.442 51 H N 4.052 123.262 119.070 0.233 0.000 3.172 51 H HA 0.509 5.065 4.556 0.000 0.000 0.322 51 H C -1.346 174.095 175.328 0.188 0.000 1.003 51 H CA -1.095 55.031 56.048 0.131 0.000 1.466 51 H CB 0.531 30.354 29.762 0.102 0.000 1.673 51 H HN 0.596 nan 8.280 nan 0.000 0.512 52 F N 3.313 123.364 119.950 0.168 0.000 2.631 52 F HA 0.700 5.227 4.527 0.000 0.000 0.328 52 F C -2.001 173.677 175.800 -0.202 0.000 1.067 52 F CA -1.304 56.606 58.000 -0.151 0.000 0.969 52 F CB 1.302 40.093 39.000 -0.349 0.000 1.332 52 F HN 0.202 nan 8.300 nan 0.000 0.490 53 L N 1.999 123.002 121.223 -0.366 0.000 2.354 53 L HA 0.772 5.112 4.340 0.000 0.000 0.269 53 L C -1.196 175.430 176.870 -0.406 0.000 1.005 53 L CA -1.340 53.179 54.840 -0.535 0.000 0.819 53 L CB 2.191 43.695 42.059 -0.925 0.000 1.311 53 L HN 0.553 nan 8.230 nan 0.000 0.423 54 V N 3.773 123.551 119.914 -0.227 0.000 2.443 54 V HA 0.505 4.625 4.120 0.000 0.000 0.293 54 V C -0.254 175.819 176.094 -0.036 0.000 1.021 54 V CA -0.485 61.769 62.300 -0.077 0.000 0.848 54 V CB 1.804 33.629 31.823 0.002 0.000 0.998 54 V HN 0.620 nan 8.190 nan 0.000 0.424 55 I N 3.465 124.048 120.570 0.022 0.000 2.646 55 I HA 0.814 4.985 4.170 0.000 0.000 0.299 55 I C -2.718 173.523 176.117 0.206 0.000 1.036 55 I CA -2.608 58.773 61.300 0.136 0.000 1.074 55 I CB 2.994 41.047 38.000 0.089 0.000 1.258 55 I HN 0.360 nan 8.210 nan 0.000 0.430 56 P HA 0.242 nan 4.420 nan 0.000 0.276 56 P C -0.643 176.857 177.300 0.332 0.000 1.244 56 P CA -0.397 62.859 63.100 0.260 0.000 0.801 56 P CB 1.417 33.245 31.700 0.212 0.000 1.006 57 K N 0.134 120.671 120.400 0.228 0.000 2.305 57 K HA 0.002 4.322 4.320 0.000 0.000 0.199 57 K C 1.117 177.856 176.600 0.231 0.000 1.047 57 K CA 0.529 56.940 56.287 0.206 0.000 0.976 57 K CB 0.061 32.633 32.500 0.120 0.000 0.765 57 K HN 0.376 nan 8.250 nan 0.000 0.474 58 K N 1.829 122.342 120.400 0.188 0.000 2.379 58 K HA -0.036 4.284 4.320 0.000 0.000 0.284 58 K C -0.784 175.900 176.600 0.140 0.000 1.044 58 K CA -0.043 56.329 56.287 0.143 0.000 0.974 58 K CB 0.392 32.947 32.500 0.092 0.000 0.962 58 K HN 0.127 nan 8.250 nan 0.000 0.474 59 H N 6.216 125.284 119.070 -0.004 0.000 3.205 59 H HA 0.115 4.671 4.556 0.000 0.000 0.262 59 H C -0.635 174.592 175.328 -0.169 0.000 1.333 59 H CA -0.449 55.499 56.048 -0.167 0.000 1.499 59 H CB 0.003 29.758 29.762 -0.013 0.000 1.609 59 H HN 0.449 nan 8.280 nan 0.000 0.498 60 I N 4.816 125.256 120.570 -0.218 0.000 2.330 60 I HA -0.045 4.125 4.170 0.000 0.000 0.286 60 I C 1.574 177.568 176.117 -0.206 0.000 1.025 60 I CA -0.314 60.873 61.300 -0.187 0.000 1.197 60 I CB 1.645 39.605 38.000 -0.067 0.000 1.358 60 I HN 0.609 nan 8.210 nan 0.000 0.467 61 S N 4.839 120.375 115.700 -0.272 0.000 2.400 61 S HA -0.138 4.332 4.470 0.000 0.000 0.232 61 S C 0.587 175.265 174.600 0.129 0.000 1.025 61 S CA 0.650 58.821 58.200 -0.048 0.000 0.993 61 S CB -0.165 63.020 63.200 -0.025 0.000 0.808 61 S HN 0.780 nan 8.310 nan 0.000 0.478 62 Q N -1.566 118.276 119.800 0.069 0.000 2.527 62 Q HA 0.471 4.811 4.340 0.000 0.000 0.280 62 Q C 0.040 176.057 176.000 0.028 0.000 0.977 62 Q CA -0.817 55.027 55.803 0.068 0.000 0.837 62 Q CB 0.671 29.505 28.738 0.159 0.000 1.454 62 Q HN 0.041 nan 8.270 nan 0.000 0.387 63 I N 2.335 122.911 120.570 0.010 0.000 2.335 63 I HA -0.286 3.884 4.170 0.000 0.000 0.251 63 I C 2.169 178.294 176.117 0.014 0.000 1.129 63 I CA 2.598 63.902 61.300 0.007 0.000 1.402 63 I CB -0.140 37.858 38.000 -0.004 0.000 1.069 63 I HN 0.826 nan 8.210 nan 0.000 0.424 64 S N -0.279 115.435 115.700 0.023 0.000 2.419 64 S HA -0.117 4.353 4.470 0.000 0.000 0.233 64 S C 1.647 176.256 174.600 0.015 0.000 1.016 64 S CA 1.086 59.300 58.200 0.022 0.000 0.974 64 S CB -1.172 62.048 63.200 0.033 0.000 0.786 64 S HN 0.428 nan 8.310 nan 0.000 0.492 65 V N -1.685 118.237 119.914 0.013 0.000 3.444 65 V HA 0.715 4.835 4.120 0.000 0.000 0.308 65 V C 0.656 176.747 176.094 -0.005 0.000 1.371 65 V CA -0.579 61.721 62.300 0.000 0.000 1.141 65 V CB -1.058 30.760 31.823 -0.010 0.000 1.037 65 V HN 0.566 nan 8.190 nan 0.000 0.433 66 A N 0.983 123.804 122.820 0.001 0.000 2.488 66 A HA 0.461 4.781 4.320 0.000 0.000 0.249 66 A C 0.373 177.959 177.584 0.004 0.000 1.083 66 A CA -0.096 51.943 52.037 0.002 0.000 0.768 66 A CB -0.147 18.859 19.000 0.010 0.000 1.017 66 A HN 0.713 nan 8.150 nan 0.000 0.496 67 E N 1.574 121.776 120.200 0.003 0.000 2.374 67 E HA 0.158 4.508 4.350 0.000 0.000 0.260 67 E C -0.086 176.519 176.600 0.009 0.000 1.101 67 E CA -0.043 56.360 56.400 0.005 0.000 0.907 67 E CB 0.587 30.289 29.700 0.004 0.000 1.014 67 E HN 0.722 nan 8.360 nan 0.000 0.427 68 D N 0.576 120.981 120.400 0.009 0.000 2.218 68 D HA -0.142 4.498 4.640 0.000 0.000 0.204 68 D C 0.681 176.989 176.300 0.012 0.000 0.976 68 D CA 0.941 54.948 54.000 0.011 0.000 0.853 68 D CB 0.139 40.945 40.800 0.009 0.000 0.939 68 D HN 0.374 nan 8.370 nan 0.000 0.481 69 D N 0.334 120.740 120.400 0.011 0.000 2.310 69 D HA -0.095 4.545 4.640 0.000 0.000 0.212 69 D C 0.960 177.270 176.300 0.016 0.000 0.965 69 D CA 0.730 54.737 54.000 0.012 0.000 0.879 69 D CB -0.069 40.736 40.800 0.010 0.000 0.921 69 D HN 0.286 nan 8.370 nan 0.000 0.510 70 D N 0.431 120.842 120.400 0.019 0.000 2.349 70 D HA -0.069 4.571 4.640 0.000 0.000 0.224 70 D C 1.730 178.050 176.300 0.034 0.000 1.029 70 D CA 0.079 54.095 54.000 0.027 0.000 0.879 70 D CB 0.185 41.001 40.800 0.026 0.000 0.906 70 D HN 0.405 nan 8.370 nan 0.000 0.528 71 E N 1.145 121.362 120.200 0.028 0.000 2.065 71 E HA -0.232 4.118 4.350 0.000 0.000 0.201 71 E C 1.937 178.562 176.600 0.041 0.000 1.016 71 E CA 2.023 58.441 56.400 0.031 0.000 0.818 71 E CB 0.197 29.912 29.700 0.024 0.000 0.749 71 E HN 0.221 nan 8.360 nan 0.000 0.453 72 S N 0.328 116.051 115.700 0.038 0.000 2.406 72 S HA -0.154 4.316 4.470 0.000 0.000 0.228 72 S C 2.051 176.698 174.600 0.078 0.000 1.020 72 S CA 0.922 59.150 58.200 0.047 0.000 0.965 72 S CB -0.377 62.839 63.200 0.026 0.000 0.798 72 S HN 0.334 nan 8.310 nan 0.000 0.488 73 L N 1.647 122.913 121.223 0.071 0.000 2.046 73 L HA 0.095 4.435 4.340 0.000 0.000 0.208 73 L C 2.217 179.174 176.870 0.144 0.000 1.077 73 L CA 1.572 56.479 54.840 0.112 0.000 0.747 73 L CB -0.719 41.390 42.059 0.083 0.000 0.896 73 L HN 0.352 nan 8.230 nan 0.000 0.432 74 L N -0.757 120.523 121.223 0.095 0.000 2.093 74 L HA -0.088 4.252 4.340 0.000 0.000 0.208 74 L C 2.531 179.449 176.870 0.081 0.000 1.085 74 L CA 1.156 56.043 54.840 0.080 0.000 0.755 74 L CB -1.407 40.684 42.059 0.053 0.000 0.904 74 L HN 0.460 nan 8.230 nan 0.000 0.435 75 G N -1.379 107.473 108.800 0.086 0.000 2.422 75 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 75 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 75 G C 1.353 176.318 174.900 0.108 0.000 1.140 75 G CA 0.715 45.863 45.100 0.080 0.000 0.775 75 G HN 0.374 nan 8.290 nan 0.000 0.545 76 H N 0.643 119.734 119.070 0.035 0.000 2.353 76 H HA 0.091 4.647 4.556 0.000 0.000 0.300 76 H C 2.522 177.874 175.328 0.041 0.000 1.090 76 H CA 1.189 57.261 56.048 0.039 0.000 1.327 76 H CB -0.250 29.544 29.762 0.054 0.000 1.383 76 H HN 0.259 nan 8.280 nan 0.000 0.508 77 L N -0.673 120.561 121.223 0.018 0.000 2.042 77 L HA -0.229 4.111 4.340 0.000 0.000 0.210 77 L C 2.572 179.407 176.870 -0.057 0.000 1.076 77 L CA 1.650 56.471 54.840 -0.032 0.000 0.749 77 L CB -0.447 41.633 42.059 0.034 0.000 0.893 77 L HN 0.378 nan 8.230 nan 0.000 0.432 78 M N -0.948 118.639 119.600 -0.022 0.000 2.200 78 M HA -0.164 4.316 4.480 0.000 0.000 0.265 78 M C 2.244 178.525 176.300 -0.031 0.000 1.066 78 M CA 1.306 56.599 55.300 -0.011 0.000 1.127 78 M CB -0.093 32.519 32.600 0.020 0.000 1.379 78 M HN 0.159 nan 8.290 nan 0.000 0.420 79 I N -0.375 120.162 120.570 -0.055 0.000 2.202 79 I HA -0.191 3.979 4.170 0.000 0.000 0.242 79 I C 2.395 178.414 176.117 -0.162 0.000 1.091 79 I CA 1.306 62.563 61.300 -0.071 0.000 1.368 79 I CB -1.102 36.883 38.000 -0.024 0.000 1.058 79 I HN 0.089 nan 8.210 nan 0.000 0.410 80 V N 1.223 120.970 119.914 -0.279 0.000 2.343 80 V HA -0.197 3.923 4.120 0.000 0.000 0.247 80 V C 2.658 178.619 176.094 -0.222 0.000 1.051 80 V CA 2.005 64.084 62.300 -0.369 0.000 1.036 80 V CB -1.342 30.228 31.823 -0.420 0.000 0.654 80 V HN 0.510 nan 8.190 nan 0.000 0.451 81 G N 0.082 108.825 108.800 -0.094 0.000 2.421 81 G HA2 -0.306 3.654 3.960 0.000 0.000 0.216 81 G HA3 -0.306 3.654 3.960 0.000 0.000 0.216 81 G C 1.619 176.496 174.900 -0.037 0.000 1.171 81 G CA 1.065 46.182 45.100 0.029 0.000 0.775 81 G HN 0.529 nan 8.290 nan 0.000 0.543 82 K N 0.829 121.192 120.400 -0.062 0.000 2.147 82 K HA -0.068 4.253 4.320 0.000 0.000 0.205 82 K C 2.269 178.816 176.600 -0.087 0.000 1.049 82 K CA 1.417 57.681 56.287 -0.039 0.000 0.936 82 K CB -0.254 32.295 32.500 0.081 0.000 0.722 82 K HN 0.256 nan 8.250 nan 0.000 0.446 83 K N 0.316 120.634 120.400 -0.137 0.000 2.031 83 K HA -0.043 4.277 4.320 0.000 0.000 0.205 83 K C 2.325 178.789 176.600 -0.227 0.000 1.049 83 K CA 1.480 57.659 56.287 -0.180 0.000 0.939 83 K CB -0.164 32.181 32.500 -0.259 0.000 0.717 83 K HN 0.182 nan 8.250 nan 0.000 0.438 84 C N 0.713 119.838 119.300 -0.292 0.000 2.413 84 C HA -0.101 4.359 4.460 0.000 0.000 0.277 84 C C 2.852 177.614 174.990 -0.379 0.000 1.265 84 C CA 0.879 59.650 59.018 -0.412 0.000 1.752 84 C CB -0.899 26.468 27.740 -0.622 0.000 1.998 84 C HN 0.548 nan 8.230 nan 0.000 0.489 85 A N 0.560 123.263 122.820 -0.196 0.000 1.902 85 A HA 0.023 4.343 4.320 0.000 0.000 0.217 85 A C 2.374 179.890 177.584 -0.114 0.000 1.181 85 A CA 2.151 54.091 52.037 -0.162 0.000 0.623 85 A CB -0.895 17.747 19.000 -0.597 0.000 0.818 85 A HN 0.582 nan 8.150 nan 0.000 0.443 86 A N -0.054 122.712 122.820 -0.090 0.000 1.902 86 A HA -0.160 4.160 4.320 0.000 0.000 0.217 86 A C 1.589 179.146 177.584 -0.044 0.000 1.181 86 A CA 1.847 53.868 52.037 -0.026 0.000 0.623 86 A CB -0.564 18.428 19.000 -0.014 0.000 0.818 86 A HN 0.421 nan 8.150 nan 0.000 0.443 87 D N -0.640 119.707 120.400 -0.089 0.000 2.363 87 D HA 0.062 4.703 4.640 0.000 0.000 0.226 87 D C 1.044 177.299 176.300 -0.076 0.000 1.020 87 D CA 0.522 54.474 54.000 -0.081 0.000 0.892 87 D CB 0.031 40.770 40.800 -0.102 0.000 0.900 87 D HN 0.428 nan 8.370 nan 0.000 0.531 88 L N -0.983 120.191 121.223 -0.082 0.000 2.769 88 L HA 0.264 4.604 4.340 0.000 0.000 0.240 88 L C 1.233 178.109 176.870 0.010 0.000 1.163 88 L CA -0.081 54.735 54.840 -0.041 0.000 0.962 88 L CB 0.401 42.421 42.059 -0.065 0.000 1.258 88 L HN 0.061 nan 8.230 nan 0.000 0.513 89 G N 0.735 109.540 108.800 0.008 0.000 2.143 89 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 89 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 89 G C 0.317 175.251 174.900 0.056 0.000 0.991 89 G CA -0.163 44.954 45.100 0.029 0.000 0.689 89 G HN 0.273 nan 8.290 nan 0.000 0.522 90 L N 1.310 122.579 121.223 0.076 0.000 2.391 90 L HA 0.204 4.544 4.340 0.000 0.000 0.249 90 L C 1.574 178.548 176.870 0.173 0.000 1.308 90 L CA 0.195 55.119 54.840 0.139 0.000 1.209 90 L CB -0.387 41.781 42.059 0.182 0.000 1.401 90 L HN 0.451 nan 8.230 nan 0.000 0.416 91 N N -0.464 118.299 118.700 0.106 0.000 2.463 91 N HA -0.104 4.636 4.740 0.000 0.000 0.181 91 N C 1.237 176.781 175.510 0.058 0.000 1.078 91 N CA 0.436 53.535 53.050 0.082 0.000 0.902 91 N CB 0.160 38.677 38.487 0.049 0.000 0.970 91 N HN 0.302 nan 8.380 nan 0.000 0.451 92 K N -0.660 119.774 120.400 0.057 0.000 2.361 92 K HA 0.295 4.615 4.320 0.000 0.000 0.194 92 K C 0.150 176.744 176.600 -0.010 0.000 1.032 92 K CA 0.281 56.579 56.287 0.018 0.000 1.048 92 K CB 0.582 33.092 32.500 0.016 0.000 0.842 92 K HN 0.323 nan 8.250 nan 0.000 0.526 93 G N 0.513 109.326 108.800 0.022 0.000 2.347 93 G HA2 0.089 4.050 3.960 0.000 0.000 0.477 93 G HA3 0.089 4.050 3.960 0.000 0.000 0.477 93 G C -1.807 173.131 174.900 0.062 0.000 1.349 93 G CA -0.955 44.082 45.100 -0.104 0.000 1.000 93 G HN 0.122 nan 8.290 nan 0.000 0.605 94 Y N -2.588 117.697 120.300 -0.025 0.000 2.779 94 Y HA 0.882 5.432 4.550 -0.000 0.000 0.340 94 Y C -0.668 175.204 175.900 -0.048 0.000 1.252 94 Y CA -1.284 56.797 58.100 -0.033 0.000 1.072 94 Y CB 1.190 39.643 38.460 -0.013 0.000 1.343 94 Y HN 0.859 nan 8.280 nan 0.000 0.450 95 R N 1.831 122.434 120.500 0.171 0.000 2.575 95 R HA 0.719 5.059 4.340 0.000 0.000 0.293 95 R C -1.883 174.463 176.300 0.077 0.000 0.983 95 R CA -0.747 55.401 56.100 0.079 0.000 0.887 95 R CB 1.644 31.959 30.300 0.025 0.000 1.184 95 R HN 0.939 nan 8.270 nan 0.000 0.445 96 M N 4.081 123.731 119.600 0.084 0.000 2.238 96 M HA 0.438 4.918 4.480 0.000 0.000 0.350 96 M C -1.180 175.143 176.300 0.038 0.000 1.138 96 M CA -0.782 54.546 55.300 0.046 0.000 1.040 96 M CB 2.103 34.743 32.600 0.067 0.000 1.639 96 M HN 0.324 nan 8.290 nan 0.000 0.451 97 V N 3.794 123.736 119.914 0.047 0.000 2.808 97 V HA 0.581 4.701 4.120 0.000 0.000 0.308 97 V C -0.959 175.198 176.094 0.105 0.000 1.099 97 V CA -0.834 61.498 62.300 0.053 0.000 0.920 97 V CB 2.355 34.170 31.823 -0.015 0.000 1.014 97 V HN 0.581 nan 8.190 nan 0.000 0.425 98 V N 3.735 123.675 119.914 0.044 0.000 2.540 98 V HA 0.582 4.702 4.120 0.000 0.000 0.302 98 V C -0.632 175.450 176.094 -0.021 0.000 1.035 98 V CA -0.740 61.559 62.300 -0.001 0.000 0.873 98 V CB 2.195 34.002 31.823 -0.027 0.000 0.992 98 V HN 0.880 nan 8.190 nan 0.000 0.428 99 N N 2.947 121.611 118.700 -0.059 0.000 2.362 99 N HA 0.538 5.278 4.740 0.000 0.000 0.298 99 N C -0.758 174.704 175.510 -0.080 0.000 1.048 99 N CA -0.578 52.442 53.050 -0.051 0.000 0.858 99 N CB 2.390 40.870 38.487 -0.013 0.000 1.218 99 N HN 0.794 nan 8.380 nan 0.000 0.488 100 E N 0.865 121.041 120.200 -0.040 0.000 2.191 100 E HA 0.592 4.942 4.350 0.000 0.000 0.263 100 E C 0.492 177.106 176.600 0.023 0.000 0.881 100 E CA -0.470 55.920 56.400 -0.016 0.000 0.757 100 E CB 0.772 30.474 29.700 0.004 0.000 1.147 100 E HN 0.725 nan 8.360 nan 0.000 0.414 101 G N 3.067 111.909 108.800 0.071 0.000 2.601 101 G HA2 -0.323 3.637 3.960 0.000 0.000 0.261 101 G HA3 -0.323 3.637 3.960 0.000 0.000 0.261 101 G C 0.889 175.861 174.900 0.119 0.000 1.289 101 G CA 0.076 45.276 45.100 0.167 0.000 0.920 101 G HN 0.600 nan 8.290 nan 0.000 0.571 102 S N -0.064 115.707 115.700 0.117 0.000 2.355 102 S HA -0.054 4.416 4.470 0.000 0.000 0.222 102 S C 1.850 176.475 174.600 0.042 0.000 1.031 102 S CA 1.880 60.128 58.200 0.080 0.000 0.993 102 S CB -0.346 62.894 63.200 0.067 0.000 0.859 102 S HN 0.639 nan 8.310 nan 0.000 0.453 103 D N 1.096 121.514 120.400 0.030 0.000 2.178 103 D HA 0.008 4.648 4.640 0.000 0.000 0.202 103 D C 1.993 178.292 176.300 -0.002 0.000 0.974 103 D CA 1.003 55.009 54.000 0.009 0.000 0.841 103 D CB -0.601 40.201 40.800 0.004 0.000 0.953 103 D HN 0.466 nan 8.370 nan 0.000 0.478 104 G N -0.609 108.193 108.800 0.004 0.000 2.572 104 G HA2 0.167 4.127 3.960 0.000 0.000 0.216 104 G HA3 0.167 4.127 3.960 0.000 0.000 0.216 104 G C 1.132 176.024 174.900 -0.012 0.000 1.133 104 G CA 0.504 45.597 45.100 -0.012 0.000 0.791 104 G HN 0.449 nan 8.290 nan 0.000 0.538 105 G N -0.438 108.365 108.800 0.004 0.000 2.256 105 G HA2 -0.273 3.687 3.960 0.000 0.000 0.272 105 G HA3 -0.273 3.687 3.960 0.000 0.000 0.272 105 G C 0.085 174.997 174.900 0.021 0.000 1.076 105 G CA 0.362 45.469 45.100 0.012 0.000 0.882 105 G HN 0.766 nan 8.290 nan 0.000 0.497 106 Q N 0.180 119.975 119.800 -0.009 0.000 2.286 106 Q HA 0.501 4.841 4.340 0.000 0.000 0.267 106 Q C 1.654 177.621 176.000 -0.055 0.000 1.028 106 Q CA 0.418 56.187 55.803 -0.056 0.000 0.901 106 Q CB 0.423 29.005 28.738 -0.259 0.000 1.183 106 Q HN 0.634 nan 8.270 nan 0.000 0.392 107 S N 2.275 118.005 115.700 0.051 0.000 2.486 107 S HA 0.156 4.626 4.470 0.000 0.000 0.220 107 S C 0.338 174.881 174.600 -0.096 0.000 1.011 107 S CA -0.213 57.989 58.200 0.003 0.000 0.921 107 S CB 0.552 63.780 63.200 0.046 0.000 0.785 107 S HN 0.341 nan 8.310 nan 0.000 0.517 108 V N 1.286 121.104 119.914 -0.160 0.000 2.760 108 V HA 0.367 4.487 4.120 0.000 0.000 0.309 108 V C -1.444 174.533 176.094 -0.195 0.000 1.077 108 V CA -0.924 61.212 62.300 -0.273 0.000 0.910 108 V CB 1.455 32.770 31.823 -0.847 0.000 1.008 108 V HN 0.299 nan 8.190 nan 0.000 0.424 109 Y N 3.524 123.876 120.300 0.087 0.000 2.830 109 Y HA 0.393 4.944 4.550 0.000 0.000 0.371 109 Y C 0.438 176.545 175.900 0.346 0.000 1.246 109 Y CA 0.209 58.414 58.100 0.174 0.000 1.890 109 Y CB -0.312 38.217 38.460 0.114 0.000 1.995 109 Y HN 0.731 nan 8.280 nan 0.000 0.430 110 H N -1.169 118.083 119.070 0.303 0.000 3.224 110 H HA 0.378 4.934 4.556 0.000 0.000 0.331 110 H C -1.041 174.563 175.328 0.460 0.000 1.002 110 H CA -0.814 55.510 56.048 0.460 0.000 1.473 110 H CB 0.784 30.800 29.762 0.424 0.000 1.830 110 H HN 0.059 nan 8.280 nan 0.000 0.485 111 V N 6.589 126.695 119.914 0.320 0.000 2.726 111 V HA -0.035 4.085 4.120 0.000 0.000 0.304 111 V C 0.200 176.542 176.094 0.413 0.000 1.115 111 V CA 1.158 63.597 62.300 0.231 0.000 1.264 111 V CB -0.433 31.454 31.823 0.108 0.000 0.867 111 V HN 0.834 nan 8.190 nan 0.000 0.498 112 H N 3.700 122.871 119.070 0.167 0.000 3.029 112 H HA 0.517 5.073 4.556 0.000 0.000 0.358 112 H C -1.465 173.827 175.328 -0.059 0.000 1.129 112 H CA -1.261 54.826 56.048 0.065 0.000 1.230 112 H CB 1.614 31.449 29.762 0.122 0.000 1.827 112 H HN 0.504 nan 8.280 nan 0.000 0.530 113 L N 3.959 125.153 121.223 -0.047 0.000 2.272 113 L HA 0.308 4.648 4.340 0.000 0.000 0.289 113 L C -0.412 176.366 176.870 -0.153 0.000 1.032 113 L CA -0.260 54.533 54.840 -0.078 0.000 0.810 113 L CB 0.634 42.663 42.059 -0.050 0.000 1.205 113 L HN 0.642 nan 8.230 nan 0.000 0.422 114 H N 4.373 123.414 119.070 -0.048 0.000 2.525 114 H HA 0.485 5.041 4.556 0.000 0.000 0.339 114 H C -0.915 174.262 175.328 -0.251 0.000 1.109 114 H CA -0.555 55.446 56.048 -0.078 0.000 1.352 114 H CB 1.836 31.617 29.762 0.032 0.000 1.461 114 H HN 0.386 nan 8.280 nan 0.000 0.533 115 V N 5.262 124.944 119.914 -0.386 0.000 2.483 115 V HA 0.235 4.355 4.120 0.000 0.000 0.297 115 V C -0.609 175.225 176.094 -0.434 0.000 1.027 115 V CA -0.651 61.290 62.300 -0.598 0.000 0.855 115 V CB 1.582 32.572 31.823 -1.389 0.000 0.995 115 V HN 0.417 nan 8.190 nan 0.000 0.424 116 L N 4.290 125.392 121.223 -0.201 0.000 2.408 116 L HA 1.041 5.381 4.340 0.000 0.000 0.268 116 L C 0.456 177.334 176.870 0.012 0.000 0.986 116 L CA 0.130 54.894 54.840 -0.127 0.000 0.820 116 L CB 2.081 43.983 42.059 -0.261 0.000 1.303 116 L HN 0.810 nan 8.230 nan 0.000 0.411 117 G N -0.557 108.278 108.800 0.059 0.000 2.561 117 G HA2 0.539 4.499 3.960 0.000 0.000 0.310 117 G HA3 0.539 4.499 3.960 0.000 0.000 0.310 117 G C 0.114 175.063 174.900 0.082 0.000 1.292 117 G CA 0.158 45.317 45.100 0.098 0.000 0.811 117 G HN 1.016 nan 8.290 nan 0.000 0.482 118 G N -1.136 107.711 108.800 0.079 0.000 2.175 118 G HA2 0.071 4.031 3.960 0.000 0.000 0.244 118 G HA3 0.071 4.031 3.960 0.000 0.000 0.244 118 G C 0.298 175.221 174.900 0.038 0.000 0.982 118 G CA 1.446 46.584 45.100 0.063 0.000 0.641 118 G HN 1.693 nan 8.290 nan 0.000 0.527 119 R N -1.680 118.830 120.500 0.016 0.000 2.712 119 R HA 0.664 5.004 4.340 0.000 0.000 0.272 119 R C -0.736 175.528 176.300 -0.059 0.000 1.032 119 R CA -1.000 55.096 56.100 -0.008 0.000 0.874 119 R CB 0.432 30.731 30.300 -0.001 0.000 1.256 119 R HN 0.142 nan 8.270 nan 0.000 0.468 120 Q N 2.119 121.866 119.800 -0.088 0.000 2.262 120 Q HA 0.169 4.509 4.340 0.000 0.000 0.272 120 Q C -0.651 175.082 176.000 -0.446 0.000 1.076 120 Q CA 0.354 56.052 55.803 -0.176 0.000 0.905 120 Q CB 0.667 29.348 28.738 -0.094 0.000 1.182 120 Q HN 0.501 nan 8.270 nan 0.000 0.390 121 M N 3.619 123.023 119.600 -0.326 0.000 2.250 121 M HA 0.251 4.731 4.480 0.000 0.000 0.344 121 M C -0.326 175.748 176.300 -0.375 0.000 1.150 121 M CA 0.010 55.109 55.300 -0.334 0.000 1.147 121 M CB 0.628 33.162 32.600 -0.109 0.000 1.498 121 M HN 0.711 nan 8.290 nan 0.000 0.461 122 H N -0.417 118.711 119.070 0.098 0.000 2.651 122 H HA 0.486 5.042 4.556 0.000 0.000 0.353 122 H C -1.188 174.301 175.328 0.268 0.000 1.178 122 H CA -0.627 55.505 56.048 0.140 0.000 1.224 122 H CB 1.981 31.788 29.762 0.076 0.000 1.702 122 H HN 0.648 nan 8.280 nan 0.000 0.550 123 W N 3.299 124.667 121.300 0.113 0.000 2.587 123 W HA 0.290 4.950 4.660 0.000 0.000 0.324 123 W C -2.144 174.397 176.519 0.036 0.000 1.040 123 W CA -1.847 55.525 57.345 0.045 0.000 1.222 123 W CB 1.655 31.129 29.460 0.023 0.000 1.381 123 W HN 0.580 nan 8.180 nan 0.000 0.483 124 P HA 0.167 nan 4.420 nan 0.000 0.274 124 P C -2.404 174.570 177.300 -0.544 0.000 1.237 124 P CA -0.801 61.788 63.100 -0.853 0.000 0.793 124 P CB 0.722 32.082 31.700 -0.568 0.000 0.977 125 P HA 0.168 nan 4.420 nan 0.000 0.226 125 P C 0.158 177.320 177.300 -0.230 0.000 1.783 125 P CA 0.512 63.419 63.100 -0.321 0.000 0.980 125 P CB -0.387 31.130 31.700 -0.304 0.000 1.967 126 G N 0.000 108.689 108.800 -0.184 0.000 5.446 126 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 126 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 126 G CA 0.000 45.020 45.100 -0.134 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925