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 1n5v_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEVNDPRVGF VAVVTFPVDG PATQHKLVEL ATGGVQEWIR EVPGFLSATY DATA SEQUENCE HASTDGTAVV NYAQWESEQA YRVNFGADPR SAELREALSS LPGLMGPPKA DATA SEQUENCE VFMTPRGAIL PS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.557 177.584 -0.045 0.000 1.274 2 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 2 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 3 E N 0.365 120.545 120.200 -0.033 0.000 2.415 3 E HA 0.193 4.543 4.350 0.001 0.000 0.262 3 E C 1.781 178.376 176.600 -0.009 0.000 1.038 3 E CA 0.706 57.092 56.400 -0.023 0.000 0.921 3 E CB 1.199 30.887 29.700 -0.020 0.000 0.950 3 E HN 1.159 nan 8.360 nan 0.000 0.438 4 V N 1.196 121.105 119.914 -0.008 0.000 2.568 4 V HA -0.243 3.877 4.120 0.001 0.000 0.253 4 V C 1.289 177.395 176.094 0.020 0.000 1.072 4 V CA 2.013 64.320 62.300 0.011 0.000 1.084 4 V CB -0.582 31.219 31.823 -0.037 0.000 0.676 4 V HN 0.576 nan 8.190 nan 0.000 0.469 5 N N -0.172 118.529 118.700 0.003 0.000 2.203 5 N HA 0.027 4.768 4.740 0.001 0.000 0.207 5 N C 0.294 175.805 175.510 0.003 0.000 1.130 5 N CA -0.015 53.037 53.050 0.005 0.000 0.861 5 N CB -0.497 37.988 38.487 -0.002 0.000 1.005 5 N HN 0.584 nan 8.380 nan 0.000 0.507 6 D N 2.795 123.194 120.400 -0.002 0.000 2.531 6 D HA -0.017 4.623 4.640 0.001 0.000 0.239 6 D C -1.203 175.098 176.300 0.001 0.000 1.144 6 D CA -1.064 52.932 54.000 -0.006 0.000 0.869 6 D CB 1.496 42.285 40.800 -0.018 0.000 1.160 6 D HN 0.132 nan 8.370 nan 0.000 0.484 7 P HA -0.042 nan 4.420 nan 0.000 0.233 7 P C 0.992 178.302 177.300 0.016 0.000 1.167 7 P CA 0.521 63.627 63.100 0.011 0.000 0.770 7 P CB 0.307 32.013 31.700 0.010 0.000 0.837 8 R N -0.244 120.262 120.500 0.009 0.000 2.189 8 R HA 0.060 4.400 4.340 0.001 0.000 0.218 8 R C 0.486 176.800 176.300 0.023 0.000 1.074 8 R CA 0.278 56.386 56.100 0.014 0.000 0.991 8 R CB -0.313 29.986 30.300 -0.001 0.000 0.883 8 R HN 0.066 nan 8.270 nan 0.000 0.457 9 V N 1.177 121.101 119.914 0.017 0.000 2.397 9 V HA 0.091 4.211 4.120 0.001 0.000 0.262 9 V C 1.205 177.339 176.094 0.066 0.000 1.047 9 V CA 0.361 62.678 62.300 0.027 0.000 1.003 9 V CB 0.981 32.806 31.823 0.005 0.000 1.037 9 V HN 0.354 nan 8.190 nan 0.000 0.480 10 G N 3.884 112.757 108.800 0.122 0.000 3.159 10 G HA2 0.280 4.241 3.960 0.001 0.000 0.232 10 G HA3 0.280 4.241 3.960 0.001 0.000 0.232 10 G C -0.240 174.803 174.900 0.239 0.000 1.116 10 G CA 0.092 45.278 45.100 0.144 0.000 0.767 10 G HN 0.539 nan 8.290 nan 0.000 0.547 11 F N 0.383 120.369 119.950 0.059 0.000 2.639 11 F HA 0.545 5.072 4.527 0.000 0.000 0.320 11 F C -1.659 174.177 175.800 0.060 0.000 1.128 11 F CA -0.942 57.091 58.000 0.055 0.000 1.037 11 F CB 1.516 40.558 39.000 0.069 0.000 1.288 11 F HN -0.127 nan 8.300 nan 0.000 0.463 12 V N 4.544 124.042 119.914 -0.693 0.000 2.680 12 V HA 0.913 5.034 4.120 0.001 0.000 0.309 12 V C -0.547 175.105 176.094 -0.737 0.000 1.052 12 V CA -0.508 61.438 62.300 -0.591 0.000 0.908 12 V CB 1.733 33.243 31.823 -0.521 0.000 1.001 12 V HN 1.011 nan 8.190 nan 0.000 0.431 13 A N 3.811 126.358 122.820 -0.456 0.000 2.330 13 A HA 0.813 5.133 4.320 0.001 0.000 0.313 13 A C -1.018 176.361 177.584 -0.343 0.000 1.124 13 A CA -0.501 51.297 52.037 -0.399 0.000 0.774 13 A CB 1.532 20.365 19.000 -0.278 0.000 1.198 13 A HN 0.643 nan 8.150 nan 0.000 0.465 14 V N 3.913 123.610 119.914 -0.361 0.000 2.334 14 V HA 0.381 4.501 4.120 0.001 0.000 0.281 14 V C -0.481 175.461 176.094 -0.253 0.000 1.016 14 V CA -0.333 61.831 62.300 -0.227 0.000 0.832 14 V CB 1.316 33.044 31.823 -0.158 0.000 0.999 14 V HN 0.644 nan 8.190 nan 0.000 0.439 15 V N 4.197 124.005 119.914 -0.176 0.000 2.409 15 V HA 0.479 4.599 4.120 0.001 0.000 0.291 15 V C 0.230 176.189 176.094 -0.224 0.000 1.020 15 V CA -0.365 61.791 62.300 -0.241 0.000 0.848 15 V CB 1.963 33.679 31.823 -0.178 0.000 0.990 15 V HN 0.833 nan 8.190 nan 0.000 0.430 16 T N 5.717 120.100 114.554 -0.284 0.000 2.771 16 T HA 0.626 4.977 4.350 0.001 0.000 0.281 16 T C -0.657 173.894 174.700 -0.249 0.000 0.982 16 T CA -0.050 61.965 62.100 -0.143 0.000 0.978 16 T CB 0.469 69.289 68.868 -0.079 0.000 0.930 16 T HN 0.311 nan 8.240 nan 0.000 0.447 17 F N 5.249 125.238 119.950 0.065 0.000 2.361 17 F HA 0.364 4.891 4.527 0.000 0.000 0.364 17 F C -1.982 173.854 175.800 0.059 0.000 1.117 17 F CA -2.988 55.056 58.000 0.073 0.000 1.071 17 F CB 1.150 40.213 39.000 0.105 0.000 1.188 17 F HN 0.266 nan 8.300 nan 0.000 0.464 18 P HA 0.188 nan 4.420 nan 0.000 0.281 18 P C -0.765 176.612 177.300 0.129 0.000 1.286 18 P CA -0.053 63.118 63.100 0.118 0.000 0.772 18 P CB 1.269 33.011 31.700 0.070 0.000 0.862 19 V N 0.743 120.725 119.914 0.114 0.000 2.960 19 V HA 0.448 4.568 4.120 0.001 0.000 0.315 19 V C 1.005 177.139 176.094 0.068 0.000 1.087 19 V CA -0.869 61.487 62.300 0.094 0.000 0.982 19 V CB 1.862 33.741 31.823 0.094 0.000 1.039 19 V HN 0.387 nan 8.190 nan 0.000 0.437 20 D N 0.724 121.157 120.400 0.057 0.000 2.277 20 D HA 0.387 5.028 4.640 0.001 0.000 0.208 20 D C 0.751 177.075 176.300 0.041 0.000 0.962 20 D CA 1.417 55.444 54.000 0.044 0.000 0.865 20 D CB 0.288 41.110 40.800 0.037 0.000 0.939 20 D HN 1.337 nan 8.370 nan 0.000 0.510 21 G N -1.244 107.583 108.800 0.046 0.000 2.340 21 G HA2 0.292 4.253 3.960 0.001 0.000 0.299 21 G HA3 0.292 4.253 3.960 0.001 0.000 0.299 21 G C -2.484 172.445 174.900 0.048 0.000 1.291 21 G CA -0.623 44.502 45.100 0.042 0.000 0.841 21 G HN -0.264 nan 8.290 nan 0.000 0.500 22 P HA -0.036 nan 4.420 nan 0.000 0.216 22 P C 2.068 179.405 177.300 0.061 0.000 1.150 22 P CA 2.484 65.614 63.100 0.051 0.000 0.837 22 P CB 0.122 31.841 31.700 0.032 0.000 0.786 23 A N -0.767 122.080 122.820 0.046 0.000 1.858 23 A HA -0.168 4.152 4.320 0.001 0.000 0.216 23 A C 2.241 179.870 177.584 0.074 0.000 1.190 23 A CA 2.439 54.508 52.037 0.053 0.000 0.617 23 A CB -1.898 17.121 19.000 0.032 0.000 0.827 23 A HN 0.161 nan 8.150 nan 0.000 0.443 24 T N 0.239 114.825 114.554 0.054 0.000 2.881 24 T HA -0.176 4.174 4.350 0.001 0.000 0.270 24 T C 1.981 176.706 174.700 0.041 0.000 1.068 24 T CA 1.650 63.776 62.100 0.044 0.000 1.131 24 T CB -0.276 68.617 68.868 0.042 0.000 0.871 24 T HN 0.600 nan 8.240 nan 0.000 0.479 25 Q N 0.080 119.918 119.800 0.064 0.000 2.030 25 Q HA -0.175 4.166 4.340 0.001 0.000 0.204 25 Q C 2.286 178.315 176.000 0.048 0.000 0.986 25 Q CA 1.441 57.283 55.803 0.065 0.000 0.843 25 Q CB -0.293 28.500 28.738 0.091 0.000 0.904 25 Q HN 0.616 nan 8.270 nan 0.000 0.420 26 H N 0.681 119.747 119.070 -0.007 0.000 2.387 26 H HA -0.074 4.482 4.556 0.000 0.000 0.299 26 H C 1.632 176.935 175.328 -0.042 0.000 1.090 26 H CA 1.136 57.171 56.048 -0.021 0.000 1.332 26 H CB 0.487 30.242 29.762 -0.011 0.000 1.386 26 H HN 0.032 nan 8.280 nan 0.000 0.516 27 K N 0.582 120.993 120.400 0.019 0.000 2.103 27 K HA -0.085 4.236 4.320 0.001 0.000 0.204 27 K C 2.288 178.817 176.600 -0.119 0.000 1.052 27 K CA 0.236 56.499 56.287 -0.040 0.000 0.945 27 K CB -0.674 31.834 32.500 0.013 0.000 0.722 27 K HN 0.231 nan 8.250 nan 0.000 0.443 28 L N 1.311 122.461 121.223 -0.122 0.000 2.056 28 L HA -0.080 4.260 4.340 0.001 0.000 0.207 28 L C 2.091 178.783 176.870 -0.296 0.000 1.078 28 L CA 1.333 56.051 54.840 -0.204 0.000 0.749 28 L CB -0.759 41.176 42.059 -0.207 0.000 0.901 28 L HN -0.160 nan 8.230 nan 0.000 0.433 29 V N 0.202 119.954 119.914 -0.269 0.000 2.220 29 V HA -0.285 3.835 4.120 0.001 0.000 0.246 29 V C 2.681 178.539 176.094 -0.392 0.000 1.049 29 V CA 2.011 64.103 62.300 -0.346 0.000 1.003 29 V CB -0.695 30.989 31.823 -0.232 0.000 0.634 29 V HN 0.433 nan 8.190 nan 0.000 0.444 30 E N -0.224 119.744 120.200 -0.386 0.000 2.114 30 E HA -0.276 4.074 4.350 0.001 0.000 0.199 30 E C 2.115 178.580 176.600 -0.225 0.000 1.008 30 E CA 1.669 57.883 56.400 -0.312 0.000 0.810 30 E CB -0.486 29.022 29.700 -0.319 0.000 0.739 30 E HN 0.484 nan 8.360 nan 0.000 0.456 31 L N 0.457 121.555 121.223 -0.208 0.000 2.093 31 L HA -0.045 4.295 4.340 0.001 0.000 0.208 31 L C 2.030 178.798 176.870 -0.169 0.000 1.085 31 L CA 2.058 56.807 54.840 -0.153 0.000 0.755 31 L CB -0.377 41.608 42.059 -0.123 0.000 0.904 31 L HN 0.012 nan 8.230 nan 0.000 0.435 32 A N -1.973 120.672 122.820 -0.291 0.000 2.251 32 A HA 0.086 4.406 4.320 0.001 0.000 0.209 32 A C 1.752 179.146 177.584 -0.317 0.000 1.187 32 A CA 0.914 52.764 52.037 -0.311 0.000 0.823 32 A CB -0.773 17.919 19.000 -0.513 0.000 0.846 32 A HN 0.555 nan 8.150 nan 0.000 0.486 33 T N -5.387 108.990 114.554 -0.296 0.000 3.145 33 T HA 0.282 4.632 4.350 0.001 0.000 0.281 33 T C 1.516 176.146 174.700 -0.116 0.000 1.003 33 T CA 0.801 62.786 62.100 -0.191 0.000 0.901 33 T CB 0.229 68.982 68.868 -0.192 0.000 1.112 33 T HN 0.230 nan 8.240 nan 0.000 0.535 34 G N 1.262 110.000 108.800 -0.103 0.000 2.516 34 G HA2 0.277 4.237 3.960 0.001 0.000 0.221 34 G HA3 0.277 4.237 3.960 0.001 0.000 0.221 34 G C 1.348 176.231 174.900 -0.028 0.000 1.107 34 G CA 0.467 45.528 45.100 -0.064 0.000 0.747 34 G HN 1.321 nan 8.290 nan 0.000 0.567 35 G N -1.460 107.332 108.800 -0.013 0.000 2.424 35 G HA2 -0.299 3.661 3.960 0.001 0.000 0.207 35 G HA3 -0.299 3.661 3.960 0.001 0.000 0.207 35 G C 1.305 176.229 174.900 0.039 0.000 1.061 35 G CA 0.617 45.721 45.100 0.007 0.000 0.657 35 G HN 0.921 nan 8.290 nan 0.000 0.508 36 V N 1.096 121.039 119.914 0.049 0.000 2.809 36 V HA 0.105 4.226 4.120 0.001 0.000 0.256 36 V C 2.124 178.328 176.094 0.183 0.000 1.080 36 V CA 2.891 65.244 62.300 0.090 0.000 1.102 36 V CB 0.055 31.913 31.823 0.059 0.000 0.705 36 V HN 0.376 nan 8.190 nan 0.000 0.475 37 Q N -0.093 119.793 119.800 0.143 0.000 2.322 37 Q HA 0.062 4.402 4.340 0.001 0.000 0.203 37 Q C 1.600 177.585 176.000 -0.025 0.000 0.923 37 Q CA 0.322 56.218 55.803 0.156 0.000 0.949 37 Q CB 0.072 28.849 28.738 0.064 0.000 1.039 37 Q HN 0.697 nan 8.270 nan 0.000 0.496 38 E N -0.091 120.140 120.200 0.053 0.000 2.267 38 E HA -0.162 4.189 4.350 0.001 0.000 0.197 38 E C 1.140 177.724 176.600 -0.027 0.000 0.998 38 E CA 1.159 57.556 56.400 -0.005 0.000 0.830 38 E CB -0.098 29.636 29.700 0.056 0.000 0.751 38 E HN 0.608 nan 8.360 nan 0.000 0.491 39 W N -0.191 121.097 121.300 -0.020 0.000 2.465 39 W HA -0.055 4.605 4.660 0.001 0.000 0.268 39 W C 1.195 177.692 176.519 -0.036 0.000 1.242 39 W CA 0.350 57.688 57.345 -0.012 0.000 1.248 39 W CB -0.948 28.516 29.460 0.006 0.000 1.118 39 W HN 0.028 nan 8.180 nan 0.000 0.587 40 I N 2.024 121.822 120.570 -1.286 0.000 2.361 40 I HA -0.293 3.878 4.170 0.001 0.000 0.251 40 I C 2.758 178.296 176.117 -0.965 0.000 1.133 40 I CA 1.575 62.096 61.300 -1.297 0.000 1.413 40 I CB -0.504 36.702 38.000 -1.323 0.000 1.073 40 I HN -0.119 nan 8.210 nan 0.000 0.424 41 R N 0.867 121.014 120.500 -0.589 0.000 2.127 41 R HA -0.175 4.166 4.340 0.001 0.000 0.238 41 R C 1.476 177.758 176.300 -0.030 0.000 1.134 41 R CA 1.362 57.332 56.100 -0.217 0.000 0.975 41 R CB -0.403 29.849 30.300 -0.080 0.000 0.865 41 R HN 0.525 nan 8.270 nan 0.000 0.447 42 E N 0.364 120.542 120.200 -0.037 0.000 2.481 42 E HA 0.083 4.433 4.350 0.001 0.000 0.198 42 E C -0.268 176.387 176.600 0.091 0.000 1.027 42 E CA -0.211 56.222 56.400 0.055 0.000 0.900 42 E CB 0.703 30.451 29.700 0.080 0.000 0.993 42 E HN -0.032 nan 8.360 nan 0.000 0.482 43 V N 4.104 124.045 119.914 0.045 0.000 2.540 43 V HA 0.016 4.137 4.120 0.001 0.000 0.297 43 V C -2.116 174.115 176.094 0.228 0.000 1.024 43 V CA -1.192 61.212 62.300 0.173 0.000 1.105 43 V CB -0.079 31.868 31.823 0.206 0.000 0.938 43 V HN 0.028 nan 8.190 nan 0.000 0.482 44 P HA 0.247 nan 4.420 nan 0.000 0.267 44 P C 0.943 178.407 177.300 0.273 0.000 1.205 44 P CA 1.135 64.355 63.100 0.201 0.000 0.765 44 P CB 0.640 32.434 31.700 0.157 0.000 0.828 45 G N 2.427 111.365 108.800 0.230 0.000 2.176 45 G HA2 -0.287 3.673 3.960 0.001 0.000 0.253 45 G HA3 -0.287 3.673 3.960 0.001 0.000 0.253 45 G C -0.032 175.031 174.900 0.272 0.000 0.979 45 G CA -0.255 45.003 45.100 0.263 0.000 0.641 45 G HN 0.571 nan 8.290 nan 0.000 0.530 46 F N 1.537 121.472 119.950 -0.024 0.000 2.456 46 F HA 0.646 5.174 4.527 0.001 0.000 0.358 46 F C 1.162 176.699 175.800 -0.437 0.000 1.095 46 F CA -0.411 57.238 58.000 -0.584 0.000 1.216 46 F CB 0.485 39.104 39.000 -0.636 0.000 1.125 46 F HN -0.058 nan 8.300 nan 0.000 0.549 47 L N 3.788 124.231 121.223 -1.301 0.000 2.547 47 L HA 0.283 4.624 4.340 0.001 0.000 0.218 47 L C 0.151 176.272 176.870 -1.248 0.000 1.048 47 L CA 0.525 54.801 54.840 -0.939 0.000 0.859 47 L CB 0.050 41.811 42.059 -0.497 0.000 1.128 47 L HN 0.760 nan 8.230 nan 0.000 0.483 48 S N -0.910 113.803 115.700 -1.645 0.000 2.683 48 S HA 0.683 5.153 4.470 0.001 0.000 0.278 48 S C -1.455 172.813 174.600 -0.553 0.000 1.059 48 S CA -0.348 57.254 58.200 -0.997 0.000 0.847 48 S CB 1.563 64.508 63.200 -0.424 0.000 1.078 48 S HN 0.121 nan 8.310 nan 0.000 0.456 49 A N 1.331 124.097 122.820 -0.090 0.000 2.375 49 A HA 0.801 5.121 4.320 0.001 0.000 0.295 49 A C -0.510 177.099 177.584 0.041 0.000 1.066 49 A CA -0.631 51.425 52.037 0.031 0.000 0.722 49 A CB 1.587 20.714 19.000 0.212 0.000 1.206 49 A HN 0.972 nan 8.150 nan 0.000 0.435 50 T N 2.602 117.135 114.554 -0.036 0.000 2.786 50 T HA 0.517 4.868 4.350 0.001 0.000 0.283 50 T C -1.127 173.434 174.700 -0.231 0.000 0.992 50 T CA 0.060 62.119 62.100 -0.069 0.000 0.954 50 T CB 0.251 69.077 68.868 -0.070 0.000 0.934 50 T HN 0.403 nan 8.240 nan 0.000 0.440 51 Y N 2.716 122.921 120.300 -0.158 0.000 2.320 51 Y HA 0.472 5.023 4.550 0.001 0.000 0.334 51 Y C 0.682 176.445 175.900 -0.230 0.000 1.055 51 Y CA -0.452 57.599 58.100 -0.082 0.000 1.143 51 Y CB 0.806 39.247 38.460 -0.032 0.000 1.193 51 Y HN 0.678 nan 8.280 nan 0.000 0.477 52 H N 0.423 119.591 119.070 0.163 0.000 2.679 52 H HA 0.761 5.317 4.556 0.001 0.000 0.367 52 H C -0.955 174.442 175.328 0.115 0.000 1.162 52 H CA -1.276 54.838 56.048 0.109 0.000 1.181 52 H CB 1.486 31.283 29.762 0.058 0.000 1.693 52 H HN 0.671 nan 8.280 nan 0.000 0.538 53 A N 1.482 124.433 122.820 0.219 0.000 2.258 53 A HA 0.487 4.807 4.320 0.001 0.000 0.316 53 A C 0.141 177.798 177.584 0.122 0.000 1.279 53 A CA -0.686 51.442 52.037 0.152 0.000 0.876 53 A CB -0.066 19.004 19.000 0.116 0.000 1.170 53 A HN 0.798 nan 8.150 nan 0.000 0.520 54 S N 2.093 117.855 115.700 0.102 0.000 2.573 54 S HA 0.137 4.607 4.470 0.001 0.000 0.277 54 S C 1.392 176.025 174.600 0.055 0.000 1.346 54 S CA 0.379 58.617 58.200 0.063 0.000 1.034 54 S CB 0.468 63.697 63.200 0.049 0.000 0.879 54 S HN 1.323 nan 8.310 nan 0.000 0.528 55 T N -1.274 113.303 114.554 0.038 0.000 2.833 55 T HA -0.177 4.174 4.350 0.001 0.000 0.269 55 T C 0.986 175.703 174.700 0.028 0.000 1.054 55 T CA 1.317 63.436 62.100 0.031 0.000 1.135 55 T CB -0.822 68.058 68.868 0.020 0.000 0.869 55 T HN 0.837 nan 8.240 nan 0.000 0.466 56 D N 1.192 121.608 120.400 0.027 0.000 2.324 56 D HA 0.214 4.854 4.640 0.001 0.000 0.235 56 D C 1.615 177.934 176.300 0.032 0.000 1.095 56 D CA 0.358 54.373 54.000 0.025 0.000 0.871 56 D CB -1.009 39.803 40.800 0.020 0.000 0.906 56 D HN 0.584 nan 8.370 nan 0.000 0.522 57 G N 0.519 109.343 108.800 0.041 0.000 2.186 57 G HA2 -0.369 3.591 3.960 0.001 0.000 0.266 57 G HA3 -0.369 3.591 3.960 0.001 0.000 0.266 57 G C 1.028 175.959 174.900 0.052 0.000 0.982 57 G CA 1.189 46.317 45.100 0.047 0.000 0.670 57 G HN 0.686 nan 8.290 nan 0.000 0.533 58 T N -3.470 111.115 114.554 0.051 0.000 3.122 58 T HA 0.723 5.074 4.350 0.001 0.000 0.250 58 T C 0.666 175.411 174.700 0.074 0.000 1.067 58 T CA 1.130 63.263 62.100 0.055 0.000 0.966 58 T CB 0.614 69.508 68.868 0.043 0.000 1.002 58 T HN 1.860 nan 8.240 nan 0.000 0.542 59 A N 0.132 123.006 122.820 0.090 0.000 2.608 59 A HA 0.677 4.997 4.320 0.001 0.000 0.292 59 A C -1.540 176.139 177.584 0.158 0.000 1.066 59 A CA -0.748 51.364 52.037 0.124 0.000 0.676 59 A CB 1.520 20.577 19.000 0.095 0.000 1.277 59 A HN 0.254 nan 8.150 nan 0.000 0.413 60 V N 1.127 121.184 119.914 0.238 0.000 2.487 60 V HA 0.600 4.721 4.120 0.001 0.000 0.298 60 V C -0.628 175.694 176.094 0.380 0.000 1.028 60 V CA -0.512 61.961 62.300 0.289 0.000 0.860 60 V CB 1.559 33.540 31.823 0.264 0.000 0.991 60 V HN 0.760 nan 8.190 nan 0.000 0.427 61 V N 3.981 124.079 119.914 0.306 0.000 2.487 61 V HA 0.490 4.611 4.120 0.001 0.000 0.298 61 V C -0.272 175.969 176.094 0.244 0.000 1.028 61 V CA -0.765 61.671 62.300 0.226 0.000 0.860 61 V CB 2.008 33.872 31.823 0.067 0.000 0.991 61 V HN 0.876 nan 8.190 nan 0.000 0.427 62 N N 3.059 121.805 118.700 0.075 0.000 2.419 62 N HA 0.264 5.004 4.740 0.001 0.000 0.277 62 N C -1.274 174.233 175.510 -0.005 0.000 1.006 62 N CA -0.422 52.498 53.050 -0.216 0.000 0.923 62 N CB 1.067 39.241 38.487 -0.522 0.000 1.140 62 N HN 0.689 nan 8.380 nan 0.000 0.488 63 Y N 3.216 123.501 120.300 -0.026 0.000 2.417 63 Y HA 0.632 5.183 4.550 0.001 0.000 0.336 63 Y C -0.873 174.986 175.900 -0.068 0.000 0.961 63 Y CA -0.820 57.264 58.100 -0.027 0.000 1.215 63 Y CB 0.394 38.883 38.460 0.048 0.000 1.120 63 Y HN 0.614 nan 8.280 nan 0.000 0.499 64 A N 6.127 128.716 122.820 -0.386 0.000 2.330 64 A HA 0.557 4.878 4.320 0.001 0.000 0.327 64 A C -1.058 176.282 177.584 -0.408 0.000 1.155 64 A CA -0.851 51.020 52.037 -0.277 0.000 0.803 64 A CB 0.954 19.985 19.000 0.051 0.000 1.208 64 A HN 0.827 nan 8.150 nan 0.000 0.477 65 Q N 0.917 120.417 119.800 -0.501 0.000 2.290 65 Q HA 0.476 4.816 4.340 0.001 0.000 0.259 65 Q C -1.651 174.019 176.000 -0.550 0.000 0.941 65 Q CA 0.117 55.666 55.803 -0.423 0.000 0.912 65 Q CB 1.669 30.210 28.738 -0.328 0.000 1.244 65 Q HN 0.747 nan 8.270 nan 0.000 0.441 66 W N 0.496 121.764 121.300 -0.054 0.000 2.882 66 W HA 0.310 4.970 4.660 0.000 0.000 0.345 66 W C 0.864 177.433 176.519 0.085 0.000 1.125 66 W CA -0.518 56.870 57.345 0.072 0.000 1.167 66 W CB 1.278 30.910 29.460 0.287 0.000 1.431 66 W HN 0.625 nan 8.180 nan 0.000 0.543 67 E N 0.590 120.990 120.200 0.333 0.000 2.216 67 E HA -0.020 4.331 4.350 0.001 0.000 0.192 67 E C 0.416 177.141 176.600 0.208 0.000 0.988 67 E CA 1.044 57.564 56.400 0.200 0.000 0.834 67 E CB 0.358 30.146 29.700 0.147 0.000 0.772 67 E HN 0.326 nan 8.360 nan 0.000 0.479 68 S N -1.410 114.438 115.700 0.247 0.000 2.595 68 S HA 0.095 4.565 4.470 0.001 0.000 0.270 68 S C 0.331 174.818 174.600 -0.189 0.000 1.145 68 S CA -0.919 57.335 58.200 0.091 0.000 0.825 68 S CB 1.514 64.733 63.200 0.032 0.000 1.107 68 S HN -0.027 nan 8.310 nan 0.000 0.461 69 E N 0.320 120.197 120.200 -0.537 0.000 2.150 69 E HA -0.166 4.184 4.350 0.001 0.000 0.193 69 E C 1.303 177.542 176.600 -0.602 0.000 0.985 69 E CA 1.607 57.291 56.400 -1.194 0.000 0.814 69 E CB -0.130 29.009 29.700 -0.935 0.000 0.752 69 E HN 0.629 nan 8.360 nan 0.000 0.466 70 Q N 0.315 119.933 119.800 -0.305 0.000 2.079 70 Q HA -0.001 4.339 4.340 0.001 0.000 0.200 70 Q C 2.056 177.974 176.000 -0.137 0.000 0.974 70 Q CA 1.623 57.316 55.803 -0.184 0.000 0.840 70 Q CB -0.637 28.042 28.738 -0.098 0.000 0.898 70 Q HN 0.338 nan 8.270 nan 0.000 0.430 71 A N -0.250 122.531 122.820 -0.065 0.000 1.908 71 A HA -0.243 4.077 4.320 0.001 0.000 0.218 71 A C 2.025 179.541 177.584 -0.112 0.000 1.181 71 A CA 1.715 53.792 52.037 0.068 0.000 0.627 71 A CB -0.944 18.231 19.000 0.292 0.000 0.818 71 A HN 0.519 nan 8.150 nan 0.000 0.445 72 Y N 0.114 120.050 120.300 -0.607 0.000 2.220 72 Y HA -0.123 4.427 4.550 0.001 0.000 0.291 72 Y C 2.514 178.146 175.900 -0.447 0.000 1.129 72 Y CA 2.040 59.494 58.100 -1.077 0.000 1.161 72 Y CB -0.319 37.395 38.460 -1.243 0.000 0.997 72 Y HN 0.292 nan 8.280 nan 0.000 0.522 73 R N -0.408 119.846 120.500 -0.410 0.000 2.062 73 R HA -0.080 4.261 4.340 0.001 0.000 0.229 73 R C 1.695 177.837 176.300 -0.262 0.000 1.128 73 R CA 2.013 57.895 56.100 -0.365 0.000 0.960 73 R CB -0.350 29.797 30.300 -0.254 0.000 0.855 73 R HN 0.342 nan 8.270 nan 0.000 0.432 74 V N 0.893 120.702 119.914 -0.175 0.000 2.484 74 V HA -0.060 4.060 4.120 0.001 0.000 0.236 74 V C 1.704 177.775 176.094 -0.038 0.000 1.062 74 V CA 1.583 63.822 62.300 -0.101 0.000 1.081 74 V CB -0.802 30.979 31.823 -0.070 0.000 0.751 74 V HN 0.422 nan 8.190 nan 0.000 0.484 75 N N 0.068 118.784 118.700 0.026 0.000 2.060 75 N HA -0.265 4.476 4.740 0.001 0.000 0.195 75 N C 1.801 177.445 175.510 0.224 0.000 1.028 75 N CA 2.101 55.231 53.050 0.134 0.000 0.861 75 N CB -0.220 38.393 38.487 0.210 0.000 1.029 75 N HN 0.502 nan 8.380 nan 0.000 0.428 76 F N 0.941 120.904 119.950 0.021 0.000 2.243 76 F HA 0.273 4.801 4.527 0.001 0.000 0.287 76 F C 2.286 178.105 175.800 0.031 0.000 1.067 76 F CA 0.959 59.020 58.000 0.101 0.000 1.304 76 F CB -0.692 38.319 39.000 0.019 0.000 1.087 76 F HN -0.115 nan 8.300 nan 0.000 0.513 77 G N -0.219 108.420 108.800 -0.269 0.000 2.443 77 G HA2 -0.100 3.861 3.960 0.001 0.000 0.219 77 G HA3 -0.100 3.861 3.960 0.001 0.000 0.219 77 G C 1.567 176.315 174.900 -0.252 0.000 1.131 77 G CA 0.624 45.501 45.100 -0.371 0.000 0.775 77 G HN 0.573 nan 8.290 nan 0.000 0.547 78 A N -0.338 122.382 122.820 -0.168 0.000 2.195 78 A HA 0.196 4.516 4.320 0.001 0.000 0.210 78 A C 0.994 178.502 177.584 -0.127 0.000 1.165 78 A CA 0.109 52.071 52.037 -0.125 0.000 0.806 78 A CB 0.012 18.960 19.000 -0.087 0.000 0.847 78 A HN 0.281 nan 8.150 nan 0.000 0.482 79 D N 0.345 120.660 120.400 -0.141 0.000 2.371 79 D HA 0.160 4.800 4.640 0.001 0.000 0.256 79 D C -1.691 174.457 176.300 -0.253 0.000 1.193 79 D CA -1.664 52.233 54.000 -0.171 0.000 0.881 79 D CB 1.266 41.994 40.800 -0.120 0.000 1.143 79 D HN -0.033 nan 8.370 nan 0.000 0.473 80 P HA -0.162 nan 4.420 nan 0.000 0.218 80 P C 1.018 178.139 177.300 -0.299 0.000 1.150 80 P CA 1.263 64.227 63.100 -0.227 0.000 0.841 80 P CB 0.199 31.784 31.700 -0.192 0.000 0.784 81 R N -0.571 119.627 120.500 -0.504 0.000 2.189 81 R HA -0.044 4.297 4.340 0.001 0.000 0.223 81 R C 2.379 178.493 176.300 -0.310 0.000 1.092 81 R CA 1.555 57.288 56.100 -0.612 0.000 0.989 81 R CB -0.653 28.857 30.300 -1.317 0.000 0.876 81 R HN 0.350 nan 8.270 nan 0.000 0.457 82 S N 0.107 115.647 115.700 -0.267 0.000 2.436 82 S HA 0.049 4.520 4.470 0.001 0.000 0.228 82 S C 2.141 176.682 174.600 -0.100 0.000 1.014 82 S CA 0.539 58.630 58.200 -0.181 0.000 0.950 82 S CB 0.176 62.877 63.200 -0.831 0.000 0.784 82 S HN 0.307 nan 8.310 nan 0.000 0.504 83 A N 1.830 124.571 122.820 -0.131 0.000 1.898 83 A HA -0.020 4.300 4.320 0.001 0.000 0.216 83 A C 2.176 179.744 177.584 -0.027 0.000 1.181 83 A CA 1.409 53.405 52.037 -0.067 0.000 0.620 83 A CB -0.824 18.127 19.000 -0.082 0.000 0.819 83 A HN 0.602 nan 8.150 nan 0.000 0.442 84 E N -0.733 119.432 120.200 -0.057 0.000 2.058 84 E HA -0.230 4.120 4.350 0.001 0.000 0.194 84 E C 1.946 178.567 176.600 0.035 0.000 0.997 84 E CA 1.461 57.843 56.400 -0.031 0.000 0.801 84 E CB -0.215 29.442 29.700 -0.072 0.000 0.746 84 E HN 0.479 nan 8.360 nan 0.000 0.450 85 L N 1.297 122.572 121.223 0.088 0.000 2.042 85 L HA -0.199 4.141 4.340 0.001 0.000 0.210 85 L C 2.184 179.154 176.870 0.165 0.000 1.076 85 L CA 1.702 56.643 54.840 0.168 0.000 0.749 85 L CB -0.263 41.978 42.059 0.304 0.000 0.893 85 L HN -0.008 nan 8.230 nan 0.000 0.432 86 R N -0.543 120.050 120.500 0.155 0.000 2.082 86 R HA -0.230 4.110 4.340 0.001 0.000 0.234 86 R C 2.243 178.623 176.300 0.133 0.000 1.136 86 R CA 1.668 57.870 56.100 0.170 0.000 0.935 86 R CB -0.551 29.832 30.300 0.138 0.000 0.842 86 R HN 0.371 nan 8.270 nan 0.000 0.430 87 E N 0.773 121.024 120.200 0.085 0.000 2.048 87 E HA -0.242 4.108 4.350 0.001 0.000 0.202 87 E C 1.871 178.512 176.600 0.068 0.000 1.021 87 E CA 1.915 58.355 56.400 0.066 0.000 0.825 87 E CB -0.344 29.378 29.700 0.037 0.000 0.756 87 E HN 0.349 nan 8.360 nan 0.000 0.454 88 A N 0.454 123.311 122.820 0.061 0.000 1.881 88 A HA -0.254 4.066 4.320 0.001 0.000 0.219 88 A C 2.369 179.983 177.584 0.049 0.000 1.215 88 A CA 2.209 54.275 52.037 0.048 0.000 0.648 88 A CB -1.137 17.891 19.000 0.047 0.000 0.832 88 A HN 0.372 nan 8.150 nan 0.000 0.455 89 L N 0.263 121.529 121.223 0.072 0.000 2.275 89 L HA -0.100 4.241 4.340 0.001 0.000 0.215 89 L C 2.661 179.599 176.870 0.114 0.000 1.119 89 L CA 1.285 56.161 54.840 0.059 0.000 0.790 89 L CB -0.338 41.774 42.059 0.088 0.000 0.919 89 L HN 0.634 nan 8.230 nan 0.000 0.443 90 S N -2.577 113.202 115.700 0.131 0.000 2.528 90 S HA 0.023 4.493 4.470 0.001 0.000 0.219 90 S C 1.705 176.356 174.600 0.085 0.000 0.985 90 S CA 0.445 58.722 58.200 0.129 0.000 0.914 90 S CB 0.231 63.503 63.200 0.120 0.000 0.776 90 S HN 0.234 nan 8.310 nan 0.000 0.526 91 S N 0.693 116.432 115.700 0.064 0.000 2.523 91 S HA 0.386 4.856 4.470 0.001 0.000 0.217 91 S C 0.163 174.786 174.600 0.037 0.000 0.996 91 S CA -0.526 57.702 58.200 0.045 0.000 0.921 91 S CB -0.175 63.047 63.200 0.035 0.000 0.829 91 S HN 0.482 nan 8.310 nan 0.000 0.495 92 L N 5.092 126.338 121.223 0.038 0.000 2.559 92 L HA 0.168 4.509 4.340 0.001 0.000 0.274 92 L C -2.146 174.743 176.870 0.032 0.000 1.205 92 L CA -1.314 53.542 54.840 0.025 0.000 0.907 92 L CB -0.005 42.060 42.059 0.011 0.000 1.153 92 L HN 0.008 nan 8.230 nan 0.000 0.490 93 P HA 0.201 nan 4.420 nan 0.000 0.268 93 P C 0.562 177.881 177.300 0.032 0.000 1.205 93 P CA 0.644 63.761 63.100 0.028 0.000 0.771 93 P CB 1.148 32.862 31.700 0.022 0.000 0.858 94 G N 1.922 110.744 108.800 0.037 0.000 2.308 94 G HA2 -0.220 3.740 3.960 0.001 0.000 0.221 94 G HA3 -0.220 3.740 3.960 0.001 0.000 0.221 94 G C 0.067 175.000 174.900 0.055 0.000 1.032 94 G CA -0.231 44.894 45.100 0.041 0.000 0.623 94 G HN 0.577 nan 8.290 nan 0.000 0.506 95 L N 1.841 123.102 121.223 0.065 0.000 2.525 95 L HA 0.262 4.603 4.340 0.001 0.000 0.278 95 L C 1.562 178.480 176.870 0.080 0.000 1.218 95 L CA 0.077 54.973 54.840 0.094 0.000 0.878 95 L CB 0.502 42.631 42.059 0.116 0.000 1.127 95 L HN 0.258 nan 8.230 nan 0.000 0.492 96 M N 3.676 123.326 119.600 0.084 0.000 2.383 96 M HA 0.277 4.758 4.480 0.001 0.000 0.247 96 M C 0.387 176.722 176.300 0.058 0.000 1.117 96 M CA 0.158 55.495 55.300 0.062 0.000 0.995 96 M CB -0.013 32.621 32.600 0.056 0.000 1.480 96 M HN 0.729 nan 8.290 nan 0.000 0.485 97 G N 0.963 109.805 108.800 0.070 0.000 2.315 97 G HA2 0.343 4.303 3.960 0.001 0.000 0.294 97 G HA3 0.343 4.303 3.960 0.001 0.000 0.294 97 G C -3.319 171.624 174.900 0.073 0.000 1.300 97 G CA -0.739 44.396 45.100 0.057 0.000 0.843 97 G HN -0.097 nan 8.290 nan 0.000 0.527 98 P HA 0.387 nan 4.420 nan 0.000 0.282 98 P C -2.584 174.711 177.300 -0.008 0.000 1.249 98 P CA -1.315 61.814 63.100 0.049 0.000 0.806 98 P CB 0.716 32.437 31.700 0.035 0.000 0.984 99 P HA 0.135 nan 4.420 nan 0.000 0.267 99 P C -0.452 176.716 177.300 -0.219 0.000 1.201 99 P CA 0.350 63.260 63.100 -0.317 0.000 0.775 99 P CB 0.242 31.544 31.700 -0.664 0.000 0.854 100 K N 0.979 121.227 120.400 -0.252 0.000 2.376 100 K HA 0.712 5.032 4.320 0.001 0.000 0.257 100 K C -0.666 175.781 176.600 -0.256 0.000 0.939 100 K CA -0.677 55.499 56.287 -0.184 0.000 0.809 100 K CB 1.674 34.096 32.500 -0.130 0.000 1.121 100 K HN 0.478 nan 8.250 nan 0.000 0.425 101 A N 2.420 125.073 122.820 -0.279 0.000 2.331 101 A HA 0.713 5.033 4.320 0.001 0.000 0.320 101 A C -1.001 176.215 177.584 -0.613 0.000 1.138 101 A CA -0.682 51.064 52.037 -0.485 0.000 0.790 101 A CB 0.946 19.635 19.000 -0.519 0.000 1.206 101 A HN 0.383 nan 8.150 nan 0.000 0.470 102 V N 2.626 122.147 119.914 -0.656 0.000 2.448 102 V HA 0.527 4.647 4.120 0.001 0.000 0.295 102 V C -1.108 174.570 176.094 -0.693 0.000 1.025 102 V CA -0.325 61.659 62.300 -0.526 0.000 0.859 102 V CB 1.117 32.777 31.823 -0.273 0.000 0.988 102 V HN 0.718 nan 8.190 nan 0.000 0.431 103 F N 5.456 125.304 119.950 -0.169 0.000 2.450 103 F HA 0.855 5.382 4.527 0.000 0.000 0.332 103 F C 0.281 175.916 175.800 -0.275 0.000 1.093 103 F CA -0.706 57.115 58.000 -0.298 0.000 1.003 103 F CB 1.796 40.735 39.000 -0.102 0.000 1.151 103 F HN 0.500 nan 8.300 nan 0.000 0.474 104 M N 0.438 119.872 119.600 -0.276 0.000 2.644 104 M HA 0.696 5.176 4.480 0.001 0.000 0.273 104 M C -1.424 174.760 176.300 -0.192 0.000 1.253 104 M CA -0.848 54.348 55.300 -0.174 0.000 0.852 104 M CB 2.489 34.999 32.600 -0.148 0.000 1.708 104 M HN 0.472 nan 8.290 nan 0.000 0.471 105 T N -0.935 113.582 114.554 -0.062 0.000 2.792 105 T HA 0.714 5.064 4.350 0.001 0.000 0.280 105 T C -2.837 171.857 174.700 -0.009 0.000 0.990 105 T CA -1.519 60.572 62.100 -0.016 0.000 0.960 105 T CB 0.837 69.729 68.868 0.040 0.000 0.939 105 T HN 0.540 nan 8.240 nan 0.000 0.439 106 P HA 0.306 nan 4.420 nan 0.000 0.264 106 P C 0.434 177.744 177.300 0.017 0.000 1.193 106 P CA -0.521 62.589 63.100 0.017 0.000 0.763 106 P CB 0.529 32.246 31.700 0.028 0.000 0.810 107 R N 1.419 121.927 120.500 0.013 0.000 2.517 107 R HA 0.391 4.732 4.340 0.001 0.000 0.265 107 R C 0.606 176.911 176.300 0.008 0.000 0.921 107 R CA 0.090 56.197 56.100 0.011 0.000 1.054 107 R CB 1.014 31.319 30.300 0.009 0.000 1.340 107 R HN 0.666 nan 8.270 nan 0.000 0.551 108 G N -0.070 108.734 108.800 0.006 0.000 2.473 108 G HA2 0.554 4.515 3.960 0.001 0.000 0.298 108 G HA3 0.554 4.515 3.960 0.001 0.000 0.298 108 G C -1.895 173.004 174.900 -0.002 0.000 1.575 108 G CA -0.049 45.052 45.100 0.002 0.000 0.846 108 G HN 0.163 nan 8.290 nan 0.000 0.585 109 A N 0.626 123.443 122.820 -0.005 0.000 2.398 109 A HA 0.787 5.108 4.320 0.001 0.000 0.301 109 A C -1.155 176.422 177.584 -0.013 0.000 1.041 109 A CA -0.566 51.465 52.037 -0.011 0.000 0.711 109 A CB 1.312 20.306 19.000 -0.009 0.000 1.240 109 A HN 0.819 nan 8.150 nan 0.000 0.420 110 I N 2.765 123.324 120.570 -0.018 0.000 2.307 110 I HA 0.441 4.612 4.170 0.001 0.000 0.289 110 I C -0.428 175.677 176.117 -0.021 0.000 1.021 110 I CA 0.317 61.606 61.300 -0.018 0.000 1.224 110 I CB 0.871 38.860 38.000 -0.018 0.000 1.376 110 I HN 0.534 nan 8.210 nan 0.000 0.470 111 L N 7.141 128.354 121.223 -0.018 0.000 2.303 111 L HA 0.732 5.072 4.340 0.001 0.000 0.266 111 L C -1.989 174.872 176.870 -0.016 0.000 1.011 111 L CA -1.656 53.172 54.840 -0.019 0.000 0.818 111 L CB 0.805 42.853 42.059 -0.017 0.000 1.326 111 L HN 0.418 nan 8.230 nan 0.000 0.435 112 P HA 0.323 nan 4.420 nan 0.000 0.278 112 P C -0.898 176.395 177.300 -0.012 0.000 1.238 112 P CA -0.472 62.620 63.100 -0.014 0.000 0.794 112 P CB 1.233 32.924 31.700 -0.015 0.000 0.955 113 S N 0.000 115.694 115.700 -0.010 0.000 2.498 113 S HA 0.000 4.470 4.470 0.001 0.000 0.327 113 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 113 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517