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 1kpa_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 0.085 0.000 0.946 14 G CA 0.000 45.211 45.100 0.184 0.000 0.502 15 G N 0.808 109.601 108.800 -0.010 0.000 2.698 15 G HA2 0.035 3.995 3.960 0.000 0.000 0.225 15 G HA3 0.035 3.995 3.960 0.000 0.000 0.225 15 G C 0.412 175.221 174.900 -0.151 0.000 1.345 15 G CA 0.487 45.492 45.100 -0.159 0.000 0.871 15 G HN 0.834 nan 8.290 nan 0.000 0.540 16 D N -0.365 119.931 120.400 -0.172 0.000 2.378 16 D HA 0.220 4.860 4.640 0.000 0.000 0.227 16 D C 1.642 177.893 176.300 -0.081 0.000 1.012 16 D CA 1.330 55.274 54.000 -0.095 0.000 0.905 16 D CB -0.127 40.645 40.800 -0.046 0.000 0.895 16 D HN 0.822 nan 8.370 nan 0.000 0.532 17 T N -2.886 111.604 114.554 -0.106 0.000 2.912 17 T HA 0.255 4.605 4.350 0.000 0.000 0.280 17 T C 1.226 175.879 174.700 -0.078 0.000 0.989 17 T CA -1.019 61.038 62.100 -0.072 0.000 0.995 17 T CB 1.442 70.276 68.868 -0.056 0.000 1.077 17 T HN 0.034 nan 8.240 nan 0.000 0.531 18 I N -0.160 120.346 120.570 -0.107 0.000 2.657 18 I HA -0.073 4.097 4.170 0.000 0.000 0.261 18 I C 1.045 177.196 176.117 0.057 0.000 1.212 18 I CA 1.199 62.464 61.300 -0.057 0.000 1.453 18 I CB -0.208 37.749 38.000 -0.071 0.000 1.092 18 I HN 0.552 nan 8.210 nan 0.000 0.452 19 F N 0.729 120.573 119.950 -0.176 0.000 2.456 19 F HA 0.099 4.626 4.527 0.000 0.000 0.298 19 F C 2.452 178.059 175.800 -0.322 0.000 1.104 19 F CA 0.724 58.550 58.000 -0.290 0.000 1.435 19 F CB -1.547 37.202 39.000 -0.418 0.000 1.078 19 F HN 0.090 nan 8.300 nan 0.000 0.546 20 G N -0.022 108.748 108.800 -0.050 0.000 2.394 20 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 20 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 20 G C 1.825 176.687 174.900 -0.062 0.000 1.165 20 G CA 0.283 45.346 45.100 -0.062 0.000 0.784 20 G HN 0.239 nan 8.290 nan 0.000 0.535 21 K N -0.081 120.283 120.400 -0.059 0.000 2.097 21 K HA 0.060 4.380 4.320 0.000 0.000 0.206 21 K C 2.351 178.891 176.600 -0.098 0.000 1.049 21 K CA 0.794 57.041 56.287 -0.066 0.000 0.933 21 K CB -0.191 32.275 32.500 -0.056 0.000 0.717 21 K HN 0.314 nan 8.250 nan 0.000 0.442 22 I N 0.766 121.252 120.570 -0.140 0.000 2.252 22 I HA -0.250 3.920 4.170 0.000 0.000 0.245 22 I C 2.183 178.173 176.117 -0.212 0.000 1.102 22 I CA 1.140 62.292 61.300 -0.246 0.000 1.385 22 I CB -0.154 37.570 38.000 -0.459 0.000 1.064 22 I HN 0.118 nan 8.210 nan 0.000 0.414 23 I N 0.454 120.927 120.570 -0.161 0.000 2.252 23 I HA -0.244 3.926 4.170 0.000 0.000 0.245 23 I C 2.213 178.287 176.117 -0.070 0.000 1.102 23 I CA 1.312 62.553 61.300 -0.099 0.000 1.385 23 I CB -0.266 37.704 38.000 -0.050 0.000 1.064 23 I HN 0.120 nan 8.210 nan 0.000 0.414 24 R N 1.022 121.484 120.500 -0.063 0.000 2.323 24 R HA -0.013 4.327 4.340 0.000 0.000 0.198 24 R C 0.122 176.388 176.300 -0.056 0.000 0.988 24 R CA 0.127 56.198 56.100 -0.048 0.000 1.041 24 R CB 0.126 30.404 30.300 -0.037 0.000 0.926 24 R HN 0.112 nan 8.270 nan 0.000 0.476 25 K N -0.148 120.206 120.400 -0.077 0.000 3.160 25 K HA -0.224 4.096 4.320 0.000 0.000 0.280 25 K C 0.252 176.812 176.600 -0.067 0.000 1.154 25 K CA 1.060 57.300 56.287 -0.078 0.000 0.822 25 K CB -1.706 30.756 32.500 -0.062 0.000 1.239 25 K HN 0.497 nan 8.250 nan 0.000 0.489 26 E N 0.012 120.172 120.200 -0.067 0.000 2.158 26 E HA 0.012 4.362 4.350 0.000 0.000 0.191 26 E C 1.231 177.797 176.600 -0.057 0.000 0.982 26 E CA 1.118 57.486 56.400 -0.054 0.000 0.823 26 E CB 0.068 29.740 29.700 -0.047 0.000 0.766 26 E HN 0.645 nan 8.360 nan 0.000 0.468 27 I N -1.715 118.810 120.570 -0.075 0.000 2.785 27 I HA 0.493 4.663 4.170 0.000 0.000 0.302 27 I C -2.718 173.342 176.117 -0.096 0.000 1.069 27 I CA -2.945 58.312 61.300 -0.073 0.000 1.045 27 I CB 2.086 40.046 38.000 -0.067 0.000 1.236 27 I HN -0.291 nan 8.210 nan 0.000 0.429 28 P HA 0.482 nan 4.420 nan 0.000 0.274 28 P C -0.961 176.269 177.300 -0.117 0.000 1.237 28 P CA -0.173 62.876 63.100 -0.085 0.000 0.793 28 P CB 1.473 33.143 31.700 -0.050 0.000 0.977 29 A N 1.355 124.101 122.820 -0.124 0.000 2.606 29 A HA 0.437 4.757 4.320 0.000 0.000 0.293 29 A C -0.772 176.801 177.584 -0.018 0.000 1.082 29 A CA -0.838 51.114 52.037 -0.141 0.000 0.685 29 A CB 1.208 19.947 19.000 -0.435 0.000 1.284 29 A HN 0.416 nan 8.150 nan 0.000 0.408 30 K N 1.885 122.345 120.400 0.100 0.000 2.187 30 K HA 0.302 4.622 4.320 0.000 0.000 0.242 30 K C -0.732 175.998 176.600 0.215 0.000 1.179 30 K CA 0.164 56.556 56.287 0.175 0.000 1.097 30 K CB -0.257 32.398 32.500 0.259 0.000 1.634 30 K HN 0.554 nan 8.250 nan 0.000 0.335 31 I N 2.954 123.590 120.570 0.109 0.000 2.598 31 I HA -0.102 4.068 4.170 0.000 0.000 0.284 31 I C 1.416 177.559 176.117 0.042 0.000 1.140 31 I CA 0.306 61.655 61.300 0.083 0.000 1.420 31 I CB 0.494 38.502 38.000 0.012 0.000 1.387 31 I HN 0.504 nan 8.210 nan 0.000 0.553 32 I N 5.615 126.174 120.570 -0.019 0.000 2.947 32 I HA 0.151 4.321 4.170 0.000 0.000 0.263 32 I C 0.237 176.375 176.117 0.035 0.000 1.130 32 I CA 0.522 61.768 61.300 -0.091 0.000 1.448 32 I CB 0.314 38.093 38.000 -0.369 0.000 1.222 32 I HN 0.430 nan 8.210 nan 0.000 0.453 33 F N 0.603 120.483 119.950 -0.117 0.000 2.668 33 F HA 0.562 5.089 4.527 0.000 0.000 0.309 33 F C -1.255 174.527 175.800 -0.029 0.000 1.117 33 F CA -0.591 57.363 58.000 -0.077 0.000 0.951 33 F CB 1.741 40.678 39.000 -0.105 0.000 1.323 33 F HN -0.150 nan 8.300 nan 0.000 0.451 34 E N 2.851 122.349 120.200 -1.171 0.000 2.363 34 E HA 0.383 4.733 4.350 0.000 0.000 0.281 34 E C -2.199 173.832 176.600 -0.947 0.000 0.953 34 E CA -0.624 55.334 56.400 -0.736 0.000 0.778 34 E CB 2.077 31.575 29.700 -0.336 0.000 1.220 34 E HN 0.723 nan 8.360 nan 0.000 0.431 35 D N 1.494 121.658 120.400 -0.394 0.000 2.904 35 D HA 0.140 4.780 4.640 0.000 0.000 0.290 35 D C 0.526 176.795 176.300 -0.052 0.000 1.180 35 D CA -0.268 53.628 54.000 -0.173 0.000 1.065 35 D CB -0.136 40.724 40.800 0.098 0.000 1.386 35 D HN 0.412 nan 8.370 nan 0.000 0.599 36 D N -1.013 119.383 120.400 -0.006 0.000 2.312 36 D HA -0.123 4.517 4.640 0.000 0.000 0.211 36 D C 1.164 177.469 176.300 0.009 0.000 0.964 36 D CA 0.770 54.766 54.000 -0.008 0.000 0.877 36 D CB -0.067 40.727 40.800 -0.011 0.000 0.924 36 D HN 0.584 nan 8.370 nan 0.000 0.515 37 R N -0.260 120.258 120.500 0.030 0.000 2.531 37 R HA 0.313 4.653 4.340 0.000 0.000 0.316 37 R C 0.249 176.618 176.300 0.116 0.000 0.955 37 R CA -0.169 55.956 56.100 0.042 0.000 1.120 37 R CB -0.308 29.972 30.300 -0.034 0.000 1.361 37 R HN 0.286 nan 8.270 nan 0.000 0.534 38 C N -0.861 118.533 119.300 0.158 0.000 3.318 38 C HA 0.852 5.312 4.460 0.000 0.000 0.322 38 C C -1.678 173.402 174.990 0.151 0.000 1.398 38 C CA -1.205 57.931 59.018 0.196 0.000 1.339 38 C CB 1.585 29.499 27.740 0.290 0.000 1.668 38 C HN 0.347 nan 8.230 nan 0.000 0.462 39 L N 1.634 122.948 121.223 0.153 0.000 2.455 39 L HA 0.845 5.186 4.340 0.000 0.000 0.264 39 L C -0.354 176.609 176.870 0.155 0.000 0.968 39 L CA -0.149 54.774 54.840 0.137 0.000 0.827 39 L CB 1.870 44.002 42.059 0.121 0.000 1.317 39 L HN 1.463 nan 8.230 nan 0.000 0.407 40 A N 4.167 127.079 122.820 0.152 0.000 2.331 40 A HA 0.903 5.223 4.320 0.000 0.000 0.320 40 A C -1.331 176.271 177.584 0.031 0.000 1.138 40 A CA -0.352 51.700 52.037 0.024 0.000 0.790 40 A CB 0.713 19.730 19.000 0.029 0.000 1.206 40 A HN 0.834 nan 8.150 nan 0.000 0.470 41 F N -0.884 119.003 119.950 -0.104 0.000 2.654 41 F HA 0.635 5.162 4.527 0.000 0.000 0.308 41 F C -0.605 175.138 175.800 -0.095 0.000 1.108 41 F CA -1.085 56.830 58.000 -0.142 0.000 0.957 41 F CB 0.538 39.471 39.000 -0.112 0.000 1.309 41 F HN 0.588 nan 8.300 nan 0.000 0.446 42 H N 0.894 120.066 119.070 0.170 0.000 2.815 42 H HA 0.127 4.683 4.556 0.000 0.000 0.350 42 H C -0.315 175.074 175.328 0.102 0.000 1.080 42 H CA 0.390 56.508 56.048 0.117 0.000 1.433 42 H CB 0.468 30.293 29.762 0.105 0.000 1.432 42 H HN 0.583 nan 8.280 nan 0.000 0.592 43 D N 2.748 123.185 120.400 0.061 0.000 2.417 43 D HA -0.084 4.556 4.640 0.000 0.000 0.250 43 D C 1.097 177.430 176.300 0.055 0.000 1.166 43 D CA 0.149 54.113 54.000 -0.061 0.000 0.881 43 D CB 0.699 41.166 40.800 -0.555 0.000 1.164 43 D HN 0.576 nan 8.370 nan 0.000 0.467 44 I N 2.559 123.201 120.570 0.119 0.000 3.241 44 I HA -0.151 4.019 4.170 0.000 0.000 0.280 44 I C 0.591 176.751 176.117 0.072 0.000 1.320 44 I CA 0.704 62.066 61.300 0.103 0.000 1.413 44 I CB 0.172 38.238 38.000 0.111 0.000 1.060 44 I HN 0.108 nan 8.210 nan 0.000 0.500 45 S N 1.951 117.686 115.700 0.058 0.000 2.440 45 S HA 0.343 4.813 4.470 0.000 0.000 0.142 45 S C -2.523 172.136 174.600 0.098 0.000 1.578 45 S CA -1.212 57.033 58.200 0.074 0.000 1.260 45 S CB 0.448 63.697 63.200 0.082 0.000 1.407 45 S HN 0.045 nan 8.310 nan 0.000 0.392 46 P HA 0.184 nan 4.420 nan 0.000 0.268 46 P C -0.279 177.207 177.300 0.309 0.000 1.204 46 P CA 0.013 63.274 63.100 0.269 0.000 0.768 46 P CB 0.791 32.602 31.700 0.184 0.000 0.842 47 Q N 0.593 120.655 119.800 0.437 0.000 2.194 47 Q HA 0.462 4.802 4.340 0.000 0.000 0.214 47 Q C 0.313 176.329 176.000 0.027 0.000 0.838 47 Q CA -0.071 55.808 55.803 0.126 0.000 0.972 47 Q CB 1.056 29.796 28.738 0.004 0.000 1.131 47 Q HN 0.623 nan 8.270 nan 0.000 0.498 48 A N 0.085 122.949 122.820 0.073 0.000 2.608 48 A HA 0.541 4.861 4.320 0.000 0.000 0.292 48 A C -2.341 175.302 177.584 0.099 0.000 1.066 48 A CA -0.982 51.079 52.037 0.040 0.000 0.676 48 A CB 0.703 19.686 19.000 -0.029 0.000 1.277 48 A HN -0.189 nan 8.150 nan 0.000 0.413 49 P HA -0.082 nan 4.420 nan 0.000 0.217 49 P C 0.414 177.786 177.300 0.119 0.000 1.151 49 P CA 1.880 65.029 63.100 0.082 0.000 0.849 49 P CB 0.188 31.926 31.700 0.063 0.000 0.787 50 T N -1.109 113.540 114.554 0.157 0.000 2.841 50 T HA 0.346 4.696 4.350 0.000 0.000 0.285 50 T C -1.026 173.858 174.700 0.308 0.000 0.991 50 T CA -0.487 61.762 62.100 0.250 0.000 0.966 50 T CB 0.958 69.976 68.868 0.249 0.000 0.962 50 T HN 0.078 nan 8.240 nan 0.000 0.438 51 H N 3.559 122.780 119.070 0.251 0.000 3.277 51 H HA 0.495 5.051 4.556 0.000 0.000 0.329 51 H C -1.460 174.010 175.328 0.237 0.000 1.034 51 H CA -1.063 55.078 56.048 0.156 0.000 1.530 51 H CB 0.569 30.402 29.762 0.118 0.000 1.837 51 H HN 0.607 nan 8.280 nan 0.000 0.493 52 F N 3.366 123.421 119.950 0.175 0.000 2.654 52 F HA 0.727 5.254 4.527 0.000 0.000 0.334 52 F C -1.945 173.747 175.800 -0.180 0.000 1.078 52 F CA -1.277 56.656 58.000 -0.111 0.000 0.986 52 F CB 1.313 40.149 39.000 -0.274 0.000 1.362 52 F HN 0.187 nan 8.300 nan 0.000 0.498 53 L N 1.918 122.970 121.223 -0.285 0.000 2.354 53 L HA 0.783 5.123 4.340 0.000 0.000 0.269 53 L C -1.194 175.437 176.870 -0.399 0.000 1.005 53 L CA -1.351 53.203 54.840 -0.477 0.000 0.819 53 L CB 2.134 43.703 42.059 -0.817 0.000 1.311 53 L HN 0.538 nan 8.230 nan 0.000 0.423 54 V N 3.573 123.353 119.914 -0.223 0.000 2.487 54 V HA 0.553 4.673 4.120 0.000 0.000 0.298 54 V C -0.252 175.814 176.094 -0.046 0.000 1.028 54 V CA -0.485 61.765 62.300 -0.084 0.000 0.860 54 V CB 2.001 33.830 31.823 0.011 0.000 0.991 54 V HN 0.643 nan 8.190 nan 0.000 0.427 55 I N 2.970 123.550 120.570 0.016 0.000 2.828 55 I HA 0.794 4.964 4.170 0.000 0.000 0.302 55 I C -2.818 173.432 176.117 0.222 0.000 1.101 55 I CA -2.638 58.750 61.300 0.147 0.000 1.031 55 I CB 3.020 41.096 38.000 0.127 0.000 1.231 55 I HN 0.368 nan 8.210 nan 0.000 0.427 56 P HA 0.231 nan 4.420 nan 0.000 0.277 56 P C -0.567 176.920 177.300 0.312 0.000 1.240 56 P CA -0.367 62.876 63.100 0.237 0.000 0.798 56 P CB 1.545 33.340 31.700 0.158 0.000 0.979 57 K N 0.708 121.233 120.400 0.208 0.000 2.228 57 K HA -0.043 4.277 4.320 0.000 0.000 0.202 57 K C 1.126 177.859 176.600 0.222 0.000 1.051 57 K CA 0.750 57.153 56.287 0.194 0.000 0.960 57 K CB -0.011 32.555 32.500 0.110 0.000 0.743 57 K HN 0.406 nan 8.250 nan 0.000 0.458 58 K N 1.867 122.366 120.400 0.165 0.000 2.412 58 K HA -0.062 4.258 4.320 0.000 0.000 0.281 58 K C -0.635 176.046 176.600 0.135 0.000 1.027 58 K CA 0.023 56.386 56.287 0.127 0.000 0.989 58 K CB 0.398 32.937 32.500 0.066 0.000 0.935 58 K HN 0.113 nan 8.250 nan 0.000 0.475 59 H N 6.261 125.353 119.070 0.037 0.000 3.004 59 H HA 0.168 4.724 4.556 0.000 0.000 0.267 59 H C -0.815 174.452 175.328 -0.101 0.000 1.165 59 H CA -0.438 55.575 56.048 -0.059 0.000 1.450 59 H CB 0.142 29.953 29.762 0.082 0.000 1.488 59 H HN 0.459 nan 8.280 nan 0.000 0.478 60 I N 4.914 125.229 120.570 -0.424 0.000 2.382 60 I HA -0.028 4.142 4.170 0.000 0.000 0.286 60 I C 1.507 177.402 176.117 -0.370 0.000 1.002 60 I CA -0.377 60.721 61.300 -0.335 0.000 1.135 60 I CB 1.934 39.840 38.000 -0.157 0.000 1.288 60 I HN 0.605 nan 8.210 nan 0.000 0.448 61 S N 4.590 120.078 115.700 -0.354 0.000 2.399 61 S HA -0.097 4.373 4.470 0.000 0.000 0.231 61 S C 0.519 175.190 174.600 0.119 0.000 1.022 61 S CA 0.551 58.719 58.200 -0.053 0.000 0.983 61 S CB -0.186 63.047 63.200 0.056 0.000 0.803 61 S HN 0.777 nan 8.310 nan 0.000 0.480 62 Q N -1.539 118.291 119.800 0.050 0.000 2.594 62 Q HA 0.482 4.822 4.340 0.000 0.000 0.278 62 Q C 0.060 176.069 176.000 0.014 0.000 0.961 62 Q CA -0.783 55.053 55.803 0.053 0.000 0.844 62 Q CB 0.649 29.472 28.738 0.142 0.000 1.475 62 Q HN 0.020 nan 8.270 nan 0.000 0.389 63 I N 2.173 122.743 120.570 -0.000 0.000 2.315 63 I HA -0.312 3.858 4.170 0.000 0.000 0.251 63 I C 2.075 178.195 176.117 0.005 0.000 1.125 63 I CA 2.725 64.023 61.300 -0.004 0.000 1.392 63 I CB -0.064 37.929 38.000 -0.012 0.000 1.065 63 I HN 0.826 nan 8.210 nan 0.000 0.424 64 S N -0.347 115.363 115.700 0.016 0.000 2.442 64 S HA -0.088 4.382 4.470 0.000 0.000 0.236 64 S C 1.426 176.032 174.600 0.011 0.000 1.007 64 S CA 0.881 59.092 58.200 0.018 0.000 0.965 64 S CB -1.068 62.149 63.200 0.029 0.000 0.773 64 S HN 0.424 nan 8.310 nan 0.000 0.504 65 V N -1.785 118.134 119.914 0.007 0.000 3.043 65 V HA 0.766 4.886 4.120 0.000 0.000 0.357 65 V C 0.497 176.582 176.094 -0.015 0.000 1.372 65 V CA -0.739 61.558 62.300 -0.004 0.000 1.214 65 V CB -0.957 30.860 31.823 -0.009 0.000 1.224 65 V HN 0.530 nan 8.190 nan 0.000 0.507 66 A N 0.787 123.601 122.820 -0.010 0.000 2.388 66 A HA 0.613 4.933 4.320 0.000 0.000 0.257 66 A C 0.321 177.900 177.584 -0.007 0.000 1.095 66 A CA -0.308 51.721 52.037 -0.012 0.000 0.791 66 A CB 0.211 19.207 19.000 -0.006 0.000 1.029 66 A HN 0.699 nan 8.150 nan 0.000 0.489 67 E N 1.015 121.210 120.200 -0.007 0.000 2.314 67 E HA 0.199 4.549 4.350 0.000 0.000 0.262 67 E C -0.437 176.164 176.600 0.001 0.000 1.093 67 E CA -0.514 55.884 56.400 -0.004 0.000 0.908 67 E CB 0.672 30.369 29.700 -0.005 0.000 1.091 67 E HN 0.666 nan 8.360 nan 0.000 0.425 68 D N 0.643 121.044 120.400 0.002 0.000 2.263 68 D HA -0.142 4.498 4.640 0.000 0.000 0.208 68 D C 0.662 176.966 176.300 0.006 0.000 0.971 68 D CA 1.033 55.036 54.000 0.005 0.000 0.867 68 D CB 0.058 40.861 40.800 0.004 0.000 0.929 68 D HN 0.373 nan 8.370 nan 0.000 0.492 69 D N 0.331 120.734 120.400 0.005 0.000 2.317 69 D HA -0.085 4.555 4.640 0.000 0.000 0.211 69 D C 0.764 177.068 176.300 0.007 0.000 0.966 69 D CA 0.613 54.616 54.000 0.005 0.000 0.876 69 D CB 0.003 40.805 40.800 0.003 0.000 0.927 69 D HN 0.251 nan 8.370 nan 0.000 0.519 70 D N 1.054 121.459 120.400 0.008 0.000 2.363 70 D HA -0.063 4.577 4.640 0.000 0.000 0.226 70 D C 1.718 178.030 176.300 0.020 0.000 1.020 70 D CA 0.177 54.185 54.000 0.012 0.000 0.892 70 D CB 0.048 40.852 40.800 0.007 0.000 0.900 70 D HN 0.365 nan 8.370 nan 0.000 0.531 71 E N 0.733 120.944 120.200 0.018 0.000 2.048 71 E HA -0.223 4.127 4.350 0.000 0.000 0.202 71 E C 1.934 178.554 176.600 0.034 0.000 1.021 71 E CA 2.012 58.426 56.400 0.023 0.000 0.825 71 E CB 0.178 29.889 29.700 0.018 0.000 0.756 71 E HN 0.254 nan 8.360 nan 0.000 0.454 72 S N 0.173 115.893 115.700 0.034 0.000 2.428 72 S HA -0.140 4.330 4.470 0.000 0.000 0.230 72 S C 1.981 176.627 174.600 0.076 0.000 1.014 72 S CA 0.820 59.049 58.200 0.048 0.000 0.957 72 S CB -0.219 63.002 63.200 0.034 0.000 0.784 72 S HN 0.278 nan 8.310 nan 0.000 0.499 73 L N 1.573 122.831 121.223 0.058 0.000 2.027 73 L HA 0.163 4.503 4.340 0.000 0.000 0.206 73 L C 2.240 179.182 176.870 0.119 0.000 1.074 73 L CA 1.530 56.419 54.840 0.080 0.000 0.745 73 L CB -0.732 41.355 42.059 0.048 0.000 0.898 73 L HN 0.333 nan 8.230 nan 0.000 0.433 74 L N -0.745 120.524 121.223 0.077 0.000 2.083 74 L HA -0.117 4.223 4.340 0.000 0.000 0.209 74 L C 2.479 179.389 176.870 0.067 0.000 1.083 74 L CA 1.260 56.139 54.840 0.064 0.000 0.752 74 L CB -1.362 40.720 42.059 0.038 0.000 0.899 74 L HN 0.482 nan 8.230 nan 0.000 0.433 75 G N -1.687 107.156 108.800 0.072 0.000 2.422 75 G HA2 -0.276 3.685 3.960 0.000 0.000 0.218 75 G HA3 -0.276 3.685 3.960 0.000 0.000 0.218 75 G C 1.512 176.458 174.900 0.078 0.000 1.140 75 G CA 0.399 45.536 45.100 0.063 0.000 0.775 75 G HN 0.422 nan 8.290 nan 0.000 0.545 76 H N 0.653 119.737 119.070 0.023 0.000 2.423 76 H HA 0.070 4.626 4.556 0.000 0.000 0.297 76 H C 2.441 177.787 175.328 0.029 0.000 1.075 76 H CA 0.907 56.971 56.048 0.027 0.000 1.342 76 H CB 0.005 29.791 29.762 0.039 0.000 1.395 76 H HN 0.287 nan 8.280 nan 0.000 0.530 77 L N -0.010 121.243 121.223 0.049 0.000 2.131 77 L HA -0.188 4.152 4.340 0.000 0.000 0.210 77 L C 2.833 179.669 176.870 -0.056 0.000 1.092 77 L CA 0.807 55.648 54.840 0.001 0.000 0.759 77 L CB -0.337 41.753 42.059 0.052 0.000 0.903 77 L HN 0.302 nan 8.230 nan 0.000 0.435 78 M N -0.796 118.781 119.600 -0.038 0.000 2.156 78 M HA -0.136 4.344 4.480 0.000 0.000 0.264 78 M C 2.332 178.594 176.300 -0.065 0.000 1.067 78 M CA 1.329 56.608 55.300 -0.034 0.000 1.131 78 M CB -0.201 32.398 32.600 -0.001 0.000 1.368 78 M HN 0.176 nan 8.290 nan 0.000 0.416 79 I N -0.014 120.495 120.570 -0.102 0.000 2.226 79 I HA -0.195 3.975 4.170 0.000 0.000 0.245 79 I C 2.475 178.464 176.117 -0.212 0.000 1.100 79 I CA 1.303 62.524 61.300 -0.132 0.000 1.374 79 I CB -1.156 36.769 38.000 -0.124 0.000 1.057 79 I HN 0.080 nan 8.210 nan 0.000 0.413 80 V N 1.158 120.877 119.914 -0.323 0.000 2.407 80 V HA -0.186 3.934 4.120 0.000 0.000 0.248 80 V C 2.630 178.597 176.094 -0.212 0.000 1.055 80 V CA 1.938 64.020 62.300 -0.365 0.000 1.049 80 V CB -1.263 30.337 31.823 -0.371 0.000 0.662 80 V HN 0.513 nan 8.190 nan 0.000 0.455 81 G N 0.011 108.752 108.800 -0.098 0.000 2.418 81 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 81 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 81 G C 1.612 176.479 174.900 -0.056 0.000 1.158 81 G CA 1.063 46.168 45.100 0.009 0.000 0.771 81 G HN 0.544 nan 8.290 nan 0.000 0.545 82 K N 0.798 121.146 120.400 -0.088 0.000 2.057 82 K HA -0.076 4.244 4.320 0.000 0.000 0.207 82 K C 2.323 178.876 176.600 -0.079 0.000 1.049 82 K CA 1.421 57.677 56.287 -0.052 0.000 0.931 82 K CB -0.282 32.238 32.500 0.033 0.000 0.714 82 K HN 0.230 nan 8.250 nan 0.000 0.440 83 K N 0.306 120.625 120.400 -0.135 0.000 2.097 83 K HA -0.095 4.225 4.320 0.000 0.000 0.205 83 K C 2.313 178.791 176.600 -0.204 0.000 1.050 83 K CA 1.564 57.746 56.287 -0.175 0.000 0.938 83 K CB -0.188 32.156 32.500 -0.259 0.000 0.718 83 K HN 0.241 nan 8.250 nan 0.000 0.442 84 C N 0.617 119.769 119.300 -0.247 0.000 2.446 84 C HA -0.043 4.417 4.460 0.000 0.000 0.277 84 C C 2.918 177.749 174.990 -0.264 0.000 1.275 84 C CA 0.731 59.545 59.018 -0.341 0.000 1.727 84 C CB -0.846 26.560 27.740 -0.558 0.000 2.010 84 C HN 0.547 nan 8.230 nan 0.000 0.486 85 A N 0.873 123.635 122.820 -0.097 0.000 1.892 85 A HA -0.072 4.248 4.320 0.000 0.000 0.218 85 A C 2.380 179.943 177.584 -0.033 0.000 1.188 85 A CA 2.443 54.432 52.037 -0.080 0.000 0.631 85 A CB -1.079 17.615 19.000 -0.511 0.000 0.822 85 A HN 0.596 nan 8.150 nan 0.000 0.447 86 A N 0.057 122.859 122.820 -0.030 0.000 1.873 86 A HA -0.224 4.096 4.320 0.000 0.000 0.218 86 A C 1.628 179.199 177.584 -0.022 0.000 1.193 86 A CA 1.997 54.035 52.037 0.001 0.000 0.629 86 A CB -0.757 18.237 19.000 -0.010 0.000 0.826 86 A HN 0.454 nan 8.150 nan 0.000 0.447 87 D N -0.615 119.745 120.400 -0.068 0.000 2.378 87 D HA 0.047 4.687 4.640 0.000 0.000 0.227 87 D C 1.069 177.336 176.300 -0.055 0.000 1.012 87 D CA 0.549 54.511 54.000 -0.063 0.000 0.905 87 D CB -0.041 40.707 40.800 -0.086 0.000 0.895 87 D HN 0.453 nan 8.370 nan 0.000 0.532 88 L N -1.061 120.131 121.223 -0.052 0.000 2.728 88 L HA 0.265 4.605 4.340 0.000 0.000 0.238 88 L C 1.307 178.197 176.870 0.034 0.000 1.143 88 L CA -0.057 54.775 54.840 -0.012 0.000 0.937 88 L CB 0.411 42.452 42.059 -0.030 0.000 1.225 88 L HN 0.045 nan 8.230 nan 0.000 0.507 89 G N 0.732 109.550 108.800 0.030 0.000 2.143 89 G HA2 -0.289 3.672 3.960 0.000 0.000 0.248 89 G HA3 -0.289 3.672 3.960 0.000 0.000 0.248 89 G C 0.368 175.312 174.900 0.072 0.000 0.991 89 G CA -0.161 44.966 45.100 0.045 0.000 0.689 89 G HN 0.275 nan 8.290 nan 0.000 0.522 90 L N 1.400 122.686 121.223 0.105 0.000 2.511 90 L HA 0.145 4.485 4.340 0.000 0.000 0.239 90 L C 1.748 178.720 176.870 0.171 0.000 1.400 90 L CA 0.176 55.115 54.840 0.165 0.000 1.226 90 L CB -0.471 41.739 42.059 0.252 0.000 1.475 90 L HN 0.429 nan 8.230 nan 0.000 0.428 91 N N -0.063 118.696 118.700 0.098 0.000 2.457 91 N HA -0.158 4.582 4.740 0.000 0.000 0.180 91 N C 1.181 176.713 175.510 0.037 0.000 1.050 91 N CA 0.775 53.865 53.050 0.067 0.000 0.906 91 N CB 0.020 38.532 38.487 0.041 0.000 0.968 91 N HN 0.288 nan 8.380 nan 0.000 0.445 92 K N -0.384 120.038 120.400 0.036 0.000 2.417 92 K HA 0.295 4.615 4.320 0.000 0.000 0.196 92 K C 0.138 176.717 176.600 -0.036 0.000 1.023 92 K CA 0.220 56.507 56.287 0.000 0.000 1.122 92 K CB 0.239 32.742 32.500 0.005 0.000 0.850 92 K HN 0.371 nan 8.250 nan 0.000 0.521 93 G N 0.644 109.419 108.800 -0.042 0.000 2.541 93 G HA2 -0.101 3.860 3.960 0.000 0.000 0.686 93 G HA3 -0.101 3.860 3.960 0.000 0.000 0.686 93 G C -1.398 173.458 174.900 -0.073 0.000 1.286 93 G CA -0.737 44.241 45.100 -0.203 0.000 0.894 93 G HN 0.161 nan 8.290 nan 0.000 0.575 94 Y N -2.841 117.442 120.300 -0.027 0.000 2.818 94 Y HA 0.879 5.429 4.550 -0.000 0.000 0.341 94 Y C -0.579 175.291 175.900 -0.049 0.000 1.283 94 Y CA -1.168 56.910 58.100 -0.037 0.000 1.075 94 Y CB 0.964 39.410 38.460 -0.022 0.000 1.370 94 Y HN 0.900 nan 8.280 nan 0.000 0.448 95 R N 1.750 122.366 120.500 0.193 0.000 2.561 95 R HA 0.725 5.065 4.340 0.000 0.000 0.297 95 R C -1.696 174.669 176.300 0.108 0.000 0.969 95 R CA -0.740 55.422 56.100 0.104 0.000 0.879 95 R CB 1.463 31.783 30.300 0.033 0.000 1.178 95 R HN 0.901 nan 8.270 nan 0.000 0.445 96 M N 4.212 123.877 119.600 0.108 0.000 2.238 96 M HA 0.431 4.911 4.480 0.000 0.000 0.350 96 M C -1.075 175.250 176.300 0.040 0.000 1.138 96 M CA -0.955 54.377 55.300 0.052 0.000 1.040 96 M CB 2.099 34.739 32.600 0.067 0.000 1.639 96 M HN 0.277 nan 8.290 nan 0.000 0.451 97 V N 3.609 123.549 119.914 0.042 0.000 2.686 97 V HA 0.563 4.683 4.120 0.000 0.000 0.306 97 V C -0.769 175.377 176.094 0.087 0.000 1.065 97 V CA -0.810 61.519 62.300 0.049 0.000 0.894 97 V CB 2.405 34.225 31.823 -0.004 0.000 1.004 97 V HN 0.622 nan 8.190 nan 0.000 0.424 98 V N 3.861 123.793 119.914 0.030 0.000 2.540 98 V HA 0.569 4.689 4.120 0.000 0.000 0.302 98 V C -0.585 175.492 176.094 -0.030 0.000 1.035 98 V CA -0.720 61.568 62.300 -0.019 0.000 0.873 98 V CB 2.206 34.005 31.823 -0.039 0.000 0.992 98 V HN 0.881 nan 8.190 nan 0.000 0.428 99 N N 3.113 121.772 118.700 -0.068 0.000 2.399 99 N HA 0.535 5.275 4.740 0.000 0.000 0.295 99 N C -0.726 174.737 175.510 -0.079 0.000 1.048 99 N CA -0.557 52.461 53.050 -0.054 0.000 0.886 99 N CB 2.296 40.771 38.487 -0.021 0.000 1.185 99 N HN 0.813 nan 8.380 nan 0.000 0.487 100 E N 0.939 121.113 120.200 -0.043 0.000 2.191 100 E HA 0.597 4.947 4.350 0.000 0.000 0.263 100 E C 0.389 176.992 176.600 0.005 0.000 0.881 100 E CA -0.548 55.837 56.400 -0.025 0.000 0.757 100 E CB 0.785 30.482 29.700 -0.004 0.000 1.147 100 E HN 0.715 nan 8.360 nan 0.000 0.414 101 G N 2.963 111.780 108.800 0.029 0.000 2.692 101 G HA2 -0.312 3.648 3.960 0.000 0.000 0.248 101 G HA3 -0.312 3.648 3.960 0.000 0.000 0.248 101 G C 0.855 175.798 174.900 0.073 0.000 1.340 101 G CA -0.018 45.145 45.100 0.106 0.000 0.896 101 G HN 0.624 nan 8.290 nan 0.000 0.570 102 S N -0.106 115.650 115.700 0.094 0.000 2.348 102 S HA -0.088 4.382 4.470 0.000 0.000 0.221 102 S C 1.818 176.438 174.600 0.033 0.000 1.033 102 S CA 1.923 60.163 58.200 0.066 0.000 1.010 102 S CB -0.338 62.901 63.200 0.064 0.000 0.891 102 S HN 0.654 nan 8.310 nan 0.000 0.442 103 D N 0.987 121.401 120.400 0.024 0.000 2.219 103 D HA 0.016 4.656 4.640 0.000 0.000 0.205 103 D C 1.948 178.245 176.300 -0.005 0.000 0.970 103 D CA 0.899 54.902 54.000 0.006 0.000 0.851 103 D CB -0.565 40.236 40.800 0.002 0.000 0.943 103 D HN 0.482 nan 8.370 nan 0.000 0.488 104 G N -0.626 108.173 108.800 -0.001 0.000 2.623 104 G HA2 0.186 4.146 3.960 0.000 0.000 0.214 104 G HA3 0.186 4.146 3.960 0.000 0.000 0.214 104 G C 1.178 176.069 174.900 -0.014 0.000 1.138 104 G CA 0.480 45.572 45.100 -0.015 0.000 0.794 104 G HN 0.416 nan 8.290 nan 0.000 0.535 105 G N -0.498 108.302 108.800 -0.000 0.000 2.182 105 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 105 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 105 G C 0.148 175.063 174.900 0.024 0.000 1.042 105 G CA 0.378 45.484 45.100 0.011 0.000 0.775 105 G HN 0.746 nan 8.290 nan 0.000 0.501 106 Q N 0.251 120.046 119.800 -0.009 0.000 2.289 106 Q HA 0.469 4.809 4.340 0.000 0.000 0.273 106 Q C 1.611 177.591 176.000 -0.033 0.000 1.029 106 Q CA 0.538 56.319 55.803 -0.036 0.000 0.896 106 Q CB 0.375 28.991 28.738 -0.203 0.000 1.182 106 Q HN 0.622 nan 8.270 nan 0.000 0.385 107 S N 2.007 117.744 115.700 0.061 0.000 2.517 107 S HA 0.219 4.689 4.470 0.000 0.000 0.214 107 S C 0.148 174.695 174.600 -0.087 0.000 0.991 107 S CA -0.372 57.835 58.200 0.012 0.000 0.906 107 S CB 0.620 63.856 63.200 0.060 0.000 0.789 107 S HN 0.322 nan 8.310 nan 0.000 0.513 108 V N 1.291 121.116 119.914 -0.149 0.000 2.808 108 V HA 0.356 4.476 4.120 0.000 0.000 0.308 108 V C -1.429 174.553 176.094 -0.187 0.000 1.099 108 V CA -0.895 61.254 62.300 -0.252 0.000 0.920 108 V CB 1.475 32.857 31.823 -0.735 0.000 1.014 108 V HN 0.294 nan 8.190 nan 0.000 0.425 109 Y N 3.316 123.666 120.300 0.083 0.000 2.971 109 Y HA 0.368 4.918 4.550 0.000 0.000 0.384 109 Y C 0.454 176.544 175.900 0.317 0.000 1.166 109 Y CA 0.225 58.427 58.100 0.170 0.000 1.973 109 Y CB -0.324 38.214 38.460 0.129 0.000 2.082 109 Y HN 0.725 nan 8.280 nan 0.000 0.420 110 H N -1.332 117.897 119.070 0.265 0.000 3.096 110 H HA 0.391 4.947 4.556 0.000 0.000 0.335 110 H C -1.024 174.561 175.328 0.428 0.000 0.990 110 H CA -0.795 55.497 56.048 0.407 0.000 1.393 110 H CB 0.827 30.861 29.762 0.454 0.000 1.742 110 H HN 0.023 nan 8.280 nan 0.000 0.501 111 V N 6.832 126.850 119.914 0.175 0.000 2.625 111 V HA -0.013 4.107 4.120 0.000 0.000 0.305 111 V C 0.152 176.488 176.094 0.402 0.000 1.055 111 V CA 1.088 63.502 62.300 0.191 0.000 1.209 111 V CB -0.497 31.348 31.823 0.037 0.000 0.877 111 V HN 0.834 nan 8.190 nan 0.000 0.489 112 H N 3.999 123.146 119.070 0.128 0.000 2.974 112 H HA 0.556 5.112 4.556 0.000 0.000 0.366 112 H C -1.442 173.835 175.328 -0.085 0.000 1.155 112 H CA -1.385 54.688 56.048 0.041 0.000 1.186 112 H CB 1.702 31.520 29.762 0.092 0.000 1.799 112 H HN 0.487 nan 8.280 nan 0.000 0.541 113 L N 3.679 124.859 121.223 -0.071 0.000 2.287 113 L HA 0.320 4.660 4.340 0.000 0.000 0.287 113 L C -0.457 176.317 176.870 -0.160 0.000 1.022 113 L CA -0.260 54.516 54.840 -0.107 0.000 0.814 113 L CB 0.708 42.727 42.059 -0.066 0.000 1.217 113 L HN 0.648 nan 8.230 nan 0.000 0.420 114 H N 4.244 123.269 119.070 -0.076 0.000 2.481 114 H HA 0.549 5.105 4.556 0.000 0.000 0.339 114 H C -0.962 174.218 175.328 -0.247 0.000 1.131 114 H CA -0.633 55.365 56.048 -0.082 0.000 1.301 114 H CB 1.929 31.720 29.762 0.048 0.000 1.476 114 H HN 0.388 nan 8.280 nan 0.000 0.529 115 V N 4.770 124.483 119.914 -0.336 0.000 2.525 115 V HA 0.225 4.345 4.120 0.000 0.000 0.299 115 V C -0.652 175.220 176.094 -0.369 0.000 1.034 115 V CA -0.654 61.315 62.300 -0.551 0.000 0.863 115 V CB 1.636 32.666 31.823 -1.321 0.000 0.999 115 V HN 0.409 nan 8.190 nan 0.000 0.423 116 L N 4.160 125.280 121.223 -0.172 0.000 2.386 116 L HA 1.046 5.386 4.340 0.000 0.000 0.271 116 L C 0.468 177.348 176.870 0.016 0.000 0.993 116 L CA 0.119 54.886 54.840 -0.122 0.000 0.819 116 L CB 2.099 44.004 42.059 -0.257 0.000 1.294 116 L HN 0.824 nan 8.230 nan 0.000 0.414 117 G N -0.573 108.260 108.800 0.054 0.000 2.548 117 G HA2 0.542 4.502 3.960 0.000 0.000 0.301 117 G HA3 0.542 4.502 3.960 0.000 0.000 0.301 117 G C 0.041 174.988 174.900 0.079 0.000 1.349 117 G CA 0.156 45.314 45.100 0.096 0.000 0.792 117 G HN 0.977 nan 8.290 nan 0.000 0.481 118 G N -1.169 107.674 108.800 0.072 0.000 2.179 118 G HA2 0.132 4.092 3.960 0.000 0.000 0.220 118 G HA3 0.132 4.092 3.960 0.000 0.000 0.220 118 G C 0.263 175.183 174.900 0.033 0.000 0.990 118 G CA 1.181 46.316 45.100 0.060 0.000 0.646 118 G HN 1.738 nan 8.290 nan 0.000 0.517 119 R N -1.474 119.033 120.500 0.011 0.000 2.712 119 R HA 0.675 5.016 4.340 0.000 0.000 0.272 119 R C -0.742 175.524 176.300 -0.057 0.000 1.032 119 R CA -0.972 55.121 56.100 -0.012 0.000 0.874 119 R CB 0.407 30.702 30.300 -0.009 0.000 1.256 119 R HN 0.161 nan 8.270 nan 0.000 0.468 120 Q N 2.009 121.766 119.800 -0.071 0.000 2.271 120 Q HA 0.188 4.528 4.340 0.000 0.000 0.273 120 Q C -0.679 175.109 176.000 -0.354 0.000 1.051 120 Q CA 0.385 56.112 55.803 -0.127 0.000 0.901 120 Q CB 0.741 29.455 28.738 -0.040 0.000 1.174 120 Q HN 0.520 nan 8.270 nan 0.000 0.385 121 M N 3.742 123.174 119.600 -0.280 0.000 2.274 121 M HA 0.273 4.753 4.480 0.000 0.000 0.344 121 M C -0.367 175.744 176.300 -0.314 0.000 1.161 121 M CA -0.105 54.992 55.300 -0.337 0.000 1.126 121 M CB 0.769 33.297 32.600 -0.120 0.000 1.522 121 M HN 0.720 nan 8.290 nan 0.000 0.461 122 H N -0.118 119.007 119.070 0.091 0.000 2.544 122 H HA 0.486 5.042 4.556 0.000 0.000 0.342 122 H C -1.147 174.331 175.328 0.249 0.000 1.185 122 H CA -0.624 55.502 56.048 0.130 0.000 1.264 122 H CB 2.043 31.847 29.762 0.070 0.000 1.607 122 H HN 0.644 nan 8.280 nan 0.000 0.550 123 W N 2.947 124.315 121.300 0.114 0.000 2.702 123 W HA 0.280 4.940 4.660 0.000 0.000 0.331 123 W C -2.170 174.371 176.519 0.036 0.000 1.049 123 W CA -1.862 55.510 57.345 0.045 0.000 1.230 123 W CB 1.728 31.201 29.460 0.022 0.000 1.408 123 W HN 0.589 nan 8.180 nan 0.000 0.492 124 P HA 0.188 nan 4.420 nan 0.000 0.274 124 P C -2.329 174.641 177.300 -0.550 0.000 1.246 124 P CA -0.783 61.794 63.100 -0.871 0.000 0.795 124 P CB 0.450 31.771 31.700 -0.631 0.000 1.006 125 P HA 0.161 nan 4.420 nan 0.000 0.237 125 P C 0.154 177.316 177.300 -0.231 0.000 1.723 125 P CA 0.491 63.388 63.100 -0.339 0.000 0.882 125 P CB -0.459 31.038 31.700 -0.338 0.000 1.810 126 G N 0.000 108.684 108.800 -0.194 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 45.019 45.100 -0.135 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925