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 1zbb_1_D DATA FIRST_RESID 8 DATA SEQUENCE KKGSKKXXXX XXXXDGKKRR KTRKESYAIY VYKVLKQVHP DTGISSKAMS DATA SEQUENCE IMNSFVNDVF ERIAGEASRL AHYNKRSTIT SREIQTAVRL LLPGELAKHA DATA SEQUENCE VSEGTKAVTK YTSAK 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.598 176.600 -0.004 0.000 0.988 8 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 8 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 9 K N 2.028 122.426 120.400 -0.003 0.000 2.296 9 K HA -0.130 4.190 4.320 0.000 0.000 0.247 9 K C 0.223 176.820 176.600 -0.005 0.000 1.301 9 K CA 1.908 58.192 56.287 -0.004 0.000 1.281 9 K CB -1.117 31.381 32.500 -0.003 0.000 0.738 9 K HN 0.686 nan 8.250 nan 0.000 0.524 10 G N 1.611 110.408 108.800 -0.005 0.000 2.683 10 G HA2 -0.246 3.714 3.960 0.000 0.000 0.234 10 G HA3 -0.246 3.714 3.960 0.000 0.000 0.234 10 G C 0.438 175.335 174.900 -0.005 0.000 1.135 10 G CA 0.198 45.294 45.100 -0.006 0.000 0.975 10 G HN 0.673 nan 8.290 nan 0.000 0.511 11 S N 0.035 115.732 115.700 -0.006 0.000 2.206 11 S HA 0.793 5.263 4.470 0.000 0.000 0.233 11 S C 0.461 175.058 174.600 -0.006 0.000 1.255 11 S CA 0.756 58.953 58.200 -0.005 0.000 1.010 11 S CB 0.501 63.698 63.200 -0.005 0.000 0.970 11 S HN 1.386 nan 8.310 nan 0.000 0.437 12 K N 0.837 121.233 120.400 -0.006 0.000 7.179 12 K HA -0.078 4.242 4.320 0.000 0.000 0.702 12 K C -0.400 176.197 176.600 -0.005 0.000 2.556 12 K CA 0.589 56.872 56.287 -0.006 0.000 1.884 12 K CB -0.986 31.510 32.500 -0.007 0.000 2.172 12 K HN 0.864 nan 8.250 nan 0.000 0.261 23 G N 0.299 109.095 108.800 -0.007 0.000 2.559 23 G HA2 0.545 4.505 3.960 0.000 0.000 0.291 23 G HA3 0.545 4.505 3.960 0.000 0.000 0.291 23 G C -0.990 173.905 174.900 -0.008 0.000 1.424 23 G CA -0.909 44.186 45.100 -0.008 0.000 0.786 23 G HN 0.227 nan 8.290 nan 0.000 0.485 24 K N -0.718 119.677 120.400 -0.009 0.000 3.898 24 K HA -0.123 4.197 4.320 0.000 0.000 0.282 24 K C -0.419 176.176 176.600 -0.008 0.000 1.014 24 K CA 0.383 56.665 56.287 -0.009 0.000 0.848 24 K CB -1.006 31.488 32.500 -0.009 0.000 1.469 24 K HN 0.528 nan 8.250 nan 0.000 0.446 25 K N 1.830 122.225 120.400 -0.008 0.000 2.336 25 K HA 0.119 4.439 4.320 0.000 0.000 0.290 25 K C 0.112 176.707 176.600 -0.007 0.000 1.067 25 K CA -0.149 56.134 56.287 -0.007 0.000 0.962 25 K CB 0.594 33.090 32.500 -0.007 0.000 1.008 25 K HN 0.348 nan 8.250 nan 0.000 0.467 26 R N 2.566 123.063 120.500 -0.007 0.000 2.503 26 R HA -0.285 4.055 4.340 0.000 0.000 0.252 26 R C -0.730 175.566 176.300 -0.007 0.000 0.890 26 R CA 0.007 56.104 56.100 -0.006 0.000 0.732 26 R CB -0.559 29.738 30.300 -0.006 0.000 1.838 26 R HN 0.595 nan 8.270 nan 0.000 0.533 27 R N 2.806 123.301 120.500 -0.008 0.000 3.568 27 R HA -0.221 4.119 4.340 0.000 0.000 0.179 27 R C -0.266 176.028 176.300 -0.010 0.000 0.664 27 R CA 1.679 57.774 56.100 -0.009 0.000 0.918 27 R CB 0.299 30.593 30.300 -0.009 0.000 1.034 27 R HN 0.509 nan 8.270 nan 0.000 0.320 28 K N 3.414 123.808 120.400 -0.011 0.000 2.326 28 K HA 0.089 4.409 4.320 0.000 0.000 0.275 28 K C -0.511 176.081 176.600 -0.014 0.000 1.018 28 K CA 0.138 56.418 56.287 -0.012 0.000 0.962 28 K CB 0.584 33.076 32.500 -0.013 0.000 0.953 28 K HN 0.761 nan 8.250 nan 0.000 0.475 29 T N 1.854 116.400 114.554 -0.014 0.000 2.870 29 T HA 0.140 4.490 4.350 0.000 0.000 0.300 29 T C 0.112 174.800 174.700 -0.019 0.000 0.989 29 T CA -0.737 61.354 62.100 -0.015 0.000 1.139 29 T CB 0.334 69.193 68.868 -0.014 0.000 0.920 29 T HN 0.695 nan 8.240 nan 0.000 0.537 30 R N 1.292 121.779 120.500 -0.022 0.000 2.489 30 R HA 0.352 4.692 4.340 0.000 0.000 0.287 30 R C -0.300 175.981 176.300 -0.033 0.000 1.053 30 R CA -0.741 55.343 56.100 -0.027 0.000 1.036 30 R CB 0.226 30.509 30.300 -0.029 0.000 0.966 30 R HN 0.467 nan 8.270 nan 0.000 0.432 31 K N 3.457 123.837 120.400 -0.034 0.000 2.334 31 K HA 0.079 4.399 4.320 0.000 0.000 0.265 31 K C -0.621 175.949 176.600 -0.050 0.000 1.039 31 K CA -0.565 55.699 56.287 -0.038 0.000 0.920 31 K CB 0.836 33.319 32.500 -0.028 0.000 1.160 31 K HN 0.789 nan 8.250 nan 0.000 0.451 32 E N 2.100 122.257 120.200 -0.071 0.000 2.345 32 E HA 0.431 4.781 4.350 0.000 0.000 0.259 32 E C -0.634 175.896 176.600 -0.117 0.000 1.117 32 E CA -0.748 55.593 56.400 -0.098 0.000 0.913 32 E CB 1.128 30.751 29.700 -0.129 0.000 1.057 32 E HN 0.516 nan 8.360 nan 0.000 0.432 33 S N 0.599 116.219 115.700 -0.134 0.000 2.615 33 S HA 0.220 4.690 4.470 0.000 0.000 0.269 33 S C -0.671 173.855 174.600 -0.123 0.000 1.161 33 S CA -0.821 57.313 58.200 -0.110 0.000 0.817 33 S CB 0.367 63.566 63.200 -0.002 0.000 1.131 33 S HN 0.575 nan 8.310 nan 0.000 0.467 34 Y N 0.936 121.317 120.300 0.135 0.000 2.490 34 Y HA 0.360 4.910 4.550 0.000 0.000 0.281 34 Y C 2.509 178.533 175.900 0.206 0.000 1.174 34 Y CA 0.333 58.593 58.100 0.268 0.000 1.295 34 Y CB -0.415 38.161 38.460 0.195 0.000 1.062 34 Y HN 0.869 nan 8.280 nan 0.000 0.522 35 A N 1.368 124.304 122.820 0.194 0.000 1.915 35 A HA -0.280 4.040 4.320 0.000 0.000 0.220 35 A C 2.174 179.785 177.584 0.046 0.000 1.198 35 A CA 2.427 54.533 52.037 0.116 0.000 0.647 35 A CB -1.175 17.852 19.000 0.045 0.000 0.825 35 A HN 0.674 nan 8.150 nan 0.000 0.456 36 I N -4.149 116.324 120.570 -0.161 0.000 2.493 36 I HA -0.204 3.966 4.170 0.000 0.000 0.254 36 I C 2.231 178.206 176.117 -0.237 0.000 1.160 36 I CA 1.577 62.714 61.300 -0.272 0.000 1.445 36 I CB -0.568 37.150 38.000 -0.471 0.000 1.086 36 I HN 0.366 nan 8.210 nan 0.000 0.433 37 Y N 1.254 121.648 120.300 0.157 0.000 2.243 37 Y HA -0.000 4.550 4.550 -0.000 0.000 0.293 37 Y C 2.745 178.740 175.900 0.158 0.000 1.124 37 Y CA 0.951 59.146 58.100 0.158 0.000 1.159 37 Y CB -0.731 37.842 38.460 0.188 0.000 1.008 37 Y HN -0.091 nan 8.280 nan 0.000 0.527 38 V N -0.445 119.653 119.914 0.307 0.000 2.332 38 V HA -0.346 3.774 4.120 0.000 0.000 0.248 38 V C 2.007 178.202 176.094 0.167 0.000 1.055 38 V CA 2.050 64.483 62.300 0.221 0.000 1.038 38 V CB -0.834 31.119 31.823 0.216 0.000 0.651 38 V HN 0.442 nan 8.190 nan 0.000 0.450 39 Y N 0.915 121.251 120.300 0.061 0.000 2.181 39 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 39 Y C 2.523 178.444 175.900 0.036 0.000 1.146 39 Y CA 1.850 59.969 58.100 0.032 0.000 1.164 39 Y CB -0.151 38.307 38.460 -0.003 0.000 0.982 39 Y HN 0.168 nan 8.280 nan 0.000 0.515 40 K N -0.908 119.573 120.400 0.136 0.000 2.057 40 K HA -0.159 4.161 4.320 0.000 0.000 0.207 40 K C 1.951 178.561 176.600 0.017 0.000 1.049 40 K CA 1.661 57.997 56.287 0.081 0.000 0.931 40 K CB -0.369 32.211 32.500 0.133 0.000 0.714 40 K HN 0.177 nan 8.250 nan 0.000 0.440 41 V N 1.458 121.398 119.914 0.042 0.000 2.379 41 V HA -0.209 3.911 4.120 0.000 0.000 0.245 41 V C 2.129 178.200 176.094 -0.038 0.000 1.044 41 V CA 1.209 63.520 62.300 0.018 0.000 1.036 41 V CB -0.356 31.501 31.823 0.056 0.000 0.664 41 V HN 0.264 nan 8.190 nan 0.000 0.453 42 L N 0.527 121.708 121.223 -0.071 0.000 2.013 42 L HA -0.179 4.161 4.340 0.000 0.000 0.212 42 L C 2.417 179.207 176.870 -0.134 0.000 1.073 42 L CA 2.016 56.794 54.840 -0.103 0.000 0.753 42 L CB -0.791 41.160 42.059 -0.180 0.000 0.890 42 L HN 0.163 nan 8.230 nan 0.000 0.432 43 K N -0.388 119.884 120.400 -0.213 0.000 2.209 43 K HA -0.155 4.165 4.320 0.000 0.000 0.204 43 K C 2.055 178.605 176.600 -0.085 0.000 1.048 43 K CA 1.489 57.680 56.287 -0.160 0.000 0.940 43 K CB -0.324 32.076 32.500 -0.167 0.000 0.729 43 K HN 0.611 nan 8.250 nan 0.000 0.451 44 Q N 0.434 120.190 119.800 -0.073 0.000 2.079 44 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 44 Q C 2.198 178.138 176.000 -0.100 0.000 0.974 44 Q CA 1.629 57.395 55.803 -0.062 0.000 0.840 44 Q CB -0.071 28.641 28.738 -0.043 0.000 0.898 44 Q HN 0.295 nan 8.270 nan 0.000 0.430 45 V N -3.218 116.612 119.914 -0.140 0.000 2.725 45 V HA 0.036 4.156 4.120 0.000 0.000 0.247 45 V C 0.589 176.422 176.094 -0.435 0.000 1.058 45 V CA 0.847 62.978 62.300 -0.282 0.000 1.080 45 V CB 0.105 31.739 31.823 -0.315 0.000 0.713 45 V HN 0.252 nan 8.190 nan 0.000 0.465 46 H N 0.328 119.362 119.070 -0.060 0.000 2.538 46 H HA 0.380 4.936 4.556 -0.000 0.000 0.239 46 H C -2.330 172.957 175.328 -0.069 0.000 1.401 46 H CA -1.749 54.266 56.048 -0.057 0.000 1.499 46 H CB 1.431 31.160 29.762 -0.056 0.000 1.624 46 H HN 0.252 nan 8.280 nan 0.000 0.524 47 P HA -0.159 nan 4.420 nan 0.000 0.217 47 P C 0.663 177.964 177.300 0.002 0.000 1.151 47 P CA 1.445 64.543 63.100 -0.002 0.000 0.849 47 P CB 0.484 32.184 31.700 -0.001 0.000 0.787 48 D N -2.125 118.288 120.400 0.021 0.000 2.463 48 D HA 0.089 4.729 4.640 0.000 0.000 0.224 48 D C -0.031 176.270 176.300 0.001 0.000 1.174 48 D CA 0.407 54.414 54.000 0.012 0.000 0.829 48 D CB 0.060 40.868 40.800 0.013 0.000 0.993 48 D HN 0.127 nan 8.370 nan 0.000 0.497 49 T N 0.221 114.772 114.554 -0.005 0.000 2.794 49 T HA 0.570 4.920 4.350 0.000 0.000 0.280 49 T C 0.583 175.266 174.700 -0.028 0.000 0.987 49 T CA -0.609 61.474 62.100 -0.029 0.000 0.993 49 T CB 2.266 71.095 68.868 -0.064 0.000 0.939 49 T HN 0.028 nan 8.240 nan 0.000 0.449 50 G N 1.315 110.114 108.800 -0.001 0.000 2.642 50 G HA2 0.804 4.764 3.960 0.000 0.000 0.291 50 G HA3 0.804 4.764 3.960 0.000 0.000 0.291 50 G C -1.213 173.713 174.900 0.043 0.000 1.345 50 G CA -0.669 44.459 45.100 0.047 0.000 1.043 50 G HN 0.790 nan 8.290 nan 0.000 0.528 51 I N -0.117 120.511 120.570 0.096 0.000 2.644 51 I HA 0.390 4.560 4.170 0.000 0.000 0.291 51 I C 0.248 176.412 176.117 0.078 0.000 1.180 51 I CA -0.758 60.587 61.300 0.075 0.000 1.040 51 I CB 2.081 40.134 38.000 0.089 0.000 1.255 51 I HN 0.704 nan 8.210 nan 0.000 0.422 52 S N 3.819 119.547 115.700 0.048 0.000 2.600 52 S HA 0.141 4.611 4.470 0.000 0.000 0.265 52 S C 1.269 175.895 174.600 0.042 0.000 1.325 52 S CA 0.125 58.348 58.200 0.038 0.000 1.002 52 S CB 1.523 64.737 63.200 0.023 0.000 0.921 52 S HN 0.813 nan 8.310 nan 0.000 0.554 53 S N 1.537 117.256 115.700 0.031 0.000 2.399 53 S HA -0.136 4.334 4.470 0.000 0.000 0.231 53 S C 1.520 176.140 174.600 0.033 0.000 1.022 53 S CA 0.911 59.129 58.200 0.030 0.000 0.983 53 S CB -0.583 62.627 63.200 0.016 0.000 0.803 53 S HN 0.784 nan 8.310 nan 0.000 0.480 54 K N 1.455 121.871 120.400 0.028 0.000 2.097 54 K HA 0.160 4.480 4.320 0.000 0.000 0.205 54 K C 2.519 179.139 176.600 0.034 0.000 1.050 54 K CA 1.069 57.372 56.287 0.028 0.000 0.938 54 K CB -0.450 32.062 32.500 0.020 0.000 0.718 54 K HN 0.493 nan 8.250 nan 0.000 0.442 55 A N 0.956 123.796 122.820 0.033 0.000 1.930 55 A HA -0.151 4.169 4.320 0.000 0.000 0.217 55 A C 2.067 179.683 177.584 0.054 0.000 1.175 55 A CA 1.233 53.290 52.037 0.034 0.000 0.627 55 A CB -0.323 18.692 19.000 0.026 0.000 0.815 55 A HN 0.213 nan 8.150 nan 0.000 0.443 56 M N -0.218 119.421 119.600 0.065 0.000 2.175 56 M HA -0.046 4.434 4.480 0.000 0.000 0.264 56 M C 2.205 178.559 176.300 0.090 0.000 1.063 56 M CA 1.970 57.322 55.300 0.088 0.000 1.119 56 M CB -0.602 32.051 32.600 0.089 0.000 1.377 56 M HN 0.349 nan 8.290 nan 0.000 0.415 57 S N -0.035 115.707 115.700 0.070 0.000 2.383 57 S HA -0.078 4.392 4.470 0.000 0.000 0.227 57 S C 1.849 176.499 174.600 0.084 0.000 1.026 57 S CA 1.249 59.492 58.200 0.071 0.000 0.981 57 S CB -0.359 62.872 63.200 0.051 0.000 0.818 57 S HN 0.513 nan 8.310 nan 0.000 0.472 58 I N 1.908 122.523 120.570 0.075 0.000 2.179 58 I HA -0.140 4.030 4.170 0.000 0.000 0.242 58 I C 2.383 178.577 176.117 0.129 0.000 1.088 58 I CA 1.344 62.693 61.300 0.082 0.000 1.357 58 I CB -1.283 36.747 38.000 0.049 0.000 1.051 58 I HN 0.390 nan 8.210 nan 0.000 0.409 59 M N 0.162 119.838 119.600 0.127 0.000 2.159 59 M HA -0.203 4.277 4.480 0.000 0.000 0.263 59 M C 2.008 178.446 176.300 0.229 0.000 1.063 59 M CA 1.445 56.858 55.300 0.187 0.000 1.110 59 M CB -1.749 30.943 32.600 0.153 0.000 1.374 59 M HN 0.291 nan 8.290 nan 0.000 0.411 60 N N 0.401 119.215 118.700 0.189 0.000 2.142 60 N HA -0.084 4.656 4.740 0.000 0.000 0.186 60 N C 1.615 177.227 175.510 0.170 0.000 1.023 60 N CA 1.659 54.834 53.050 0.209 0.000 0.852 60 N CB 0.004 38.599 38.487 0.179 0.000 0.998 60 N HN 0.175 nan 8.380 nan 0.000 0.424 61 S N -0.444 115.345 115.700 0.149 0.000 2.368 61 S HA -0.081 4.389 4.470 0.000 0.000 0.225 61 S C 1.567 176.246 174.600 0.132 0.000 1.030 61 S CA 0.830 59.104 58.200 0.123 0.000 0.999 61 S CB -0.493 62.777 63.200 0.117 0.000 0.844 61 S HN 0.488 nan 8.310 nan 0.000 0.459 62 F N 2.702 122.669 119.950 0.028 0.000 2.075 62 F HA -0.124 4.403 4.527 0.000 0.000 0.297 62 F C 2.121 177.912 175.800 -0.014 0.000 1.113 62 F CA 1.155 59.162 58.000 0.011 0.000 1.218 62 F CB -0.799 38.205 39.000 0.008 0.000 0.984 62 F HN -0.034 nan 8.300 nan 0.000 0.472 63 V N 1.308 121.088 119.914 -0.222 0.000 2.332 63 V HA -0.345 3.775 4.120 0.000 0.000 0.248 63 V C 2.313 178.215 176.094 -0.321 0.000 1.055 63 V CA 2.226 64.252 62.300 -0.456 0.000 1.038 63 V CB -0.947 30.528 31.823 -0.580 0.000 0.651 63 V HN 0.412 nan 8.190 nan 0.000 0.450 64 N N 0.091 118.724 118.700 -0.111 0.000 2.166 64 N HA -0.181 4.559 4.740 0.000 0.000 0.186 64 N C 1.693 177.222 175.510 0.032 0.000 1.019 64 N CA 1.766 54.822 53.050 0.012 0.000 0.856 64 N CB -0.356 38.171 38.487 0.066 0.000 0.993 64 N HN 0.580 nan 8.380 nan 0.000 0.426 65 D N 0.657 121.038 120.400 -0.032 0.000 2.097 65 D HA -0.070 4.570 4.640 0.000 0.000 0.197 65 D C 1.941 178.197 176.300 -0.074 0.000 0.984 65 D CA 0.651 54.637 54.000 -0.023 0.000 0.826 65 D CB 0.005 40.799 40.800 -0.009 0.000 0.973 65 D HN -0.075 nan 8.370 nan 0.000 0.460 66 V N 0.463 120.238 119.914 -0.232 0.000 2.407 66 V HA -0.168 3.952 4.120 0.000 0.000 0.248 66 V C 2.248 178.260 176.094 -0.136 0.000 1.055 66 V CA 1.663 63.816 62.300 -0.245 0.000 1.049 66 V CB -0.816 30.719 31.823 -0.479 0.000 0.662 66 V HN 0.255 nan 8.190 nan 0.000 0.455 67 F N 1.574 121.389 119.950 -0.225 0.000 2.069 67 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 67 F C 2.429 178.175 175.800 -0.091 0.000 1.113 67 F CA 2.346 60.258 58.000 -0.146 0.000 1.214 67 F CB -0.191 38.741 39.000 -0.113 0.000 0.978 67 F HN 0.195 nan 8.300 nan 0.000 0.474 68 E N 0.041 120.395 120.200 0.256 0.000 2.077 68 E HA -0.213 4.137 4.350 0.000 0.000 0.193 68 E C 2.296 178.877 176.600 -0.033 0.000 0.989 68 E CA 1.294 57.780 56.400 0.143 0.000 0.800 68 E CB -0.222 29.575 29.700 0.162 0.000 0.746 68 E HN 0.476 nan 8.360 nan 0.000 0.452 69 R N 0.427 120.898 120.500 -0.048 0.000 2.073 69 R HA -0.090 4.250 4.340 0.000 0.000 0.234 69 R C 2.453 178.688 176.300 -0.108 0.000 1.134 69 R CA 1.158 57.220 56.100 -0.064 0.000 0.952 69 R CB -0.357 29.911 30.300 -0.053 0.000 0.850 69 R HN 0.201 nan 8.270 nan 0.000 0.433 70 I N 0.645 121.118 120.570 -0.161 0.000 2.179 70 I HA -0.250 3.920 4.170 0.000 0.000 0.242 70 I C 2.642 178.618 176.117 -0.234 0.000 1.088 70 I CA 1.278 62.464 61.300 -0.189 0.000 1.357 70 I CB -0.414 37.455 38.000 -0.218 0.000 1.051 70 I HN 0.183 nan 8.210 nan 0.000 0.409 71 A N 0.852 123.460 122.820 -0.353 0.000 1.933 71 A HA -0.121 4.199 4.320 0.000 0.000 0.218 71 A C 2.419 179.892 177.584 -0.185 0.000 1.175 71 A CA 1.883 53.714 52.037 -0.342 0.000 0.628 71 A CB -1.390 17.292 19.000 -0.530 0.000 0.814 71 A HN 0.474 nan 8.150 nan 0.000 0.444 72 G N -0.552 108.168 108.800 -0.134 0.000 2.402 72 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 72 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 72 G C 1.421 176.262 174.900 -0.099 0.000 1.162 72 G CA 0.896 45.946 45.100 -0.083 0.000 0.777 72 G HN 0.493 nan 8.290 nan 0.000 0.539 73 E N 0.918 121.057 120.200 -0.102 0.000 2.077 73 E HA -0.107 4.243 4.350 0.000 0.000 0.193 73 E C 2.966 179.487 176.600 -0.132 0.000 0.989 73 E CA 1.071 57.412 56.400 -0.099 0.000 0.800 73 E CB -0.471 29.185 29.700 -0.074 0.000 0.746 73 E HN 0.361 nan 8.360 nan 0.000 0.452 74 A N 1.098 123.836 122.820 -0.137 0.000 1.902 74 A HA -0.194 4.126 4.320 0.000 0.000 0.217 74 A C 2.416 179.906 177.584 -0.156 0.000 1.181 74 A CA 1.975 53.927 52.037 -0.141 0.000 0.623 74 A CB -0.660 18.251 19.000 -0.149 0.000 0.818 74 A HN 0.256 nan 8.150 nan 0.000 0.443 75 S N -0.711 114.904 115.700 -0.142 0.000 2.353 75 S HA -0.229 4.241 4.470 0.000 0.000 0.222 75 S C 2.218 176.734 174.600 -0.140 0.000 1.035 75 S CA 1.745 59.878 58.200 -0.112 0.000 1.025 75 S CB -0.332 62.842 63.200 -0.043 0.000 0.902 75 S HN 0.604 nan 8.310 nan 0.000 0.440 76 R N 0.063 120.420 120.500 -0.238 0.000 2.083 76 R HA 0.003 4.343 4.340 0.000 0.000 0.237 76 R C 2.447 178.223 176.300 -0.874 0.000 1.137 76 R CA 1.674 57.423 56.100 -0.584 0.000 0.951 76 R CB -0.529 29.420 30.300 -0.586 0.000 0.851 76 R HN 0.411 nan 8.270 nan 0.000 0.434 77 L N -0.131 120.808 121.223 -0.474 0.000 1.989 77 L HA -0.247 4.093 4.340 0.000 0.000 0.211 77 L C 2.607 179.383 176.870 -0.156 0.000 1.071 77 L CA 1.570 56.267 54.840 -0.239 0.000 0.749 77 L CB -0.512 41.483 42.059 -0.108 0.000 0.890 77 L HN 0.298 nan 8.230 nan 0.000 0.431 78 A N -1.191 121.520 122.820 -0.182 0.000 1.883 78 A HA -0.266 4.054 4.320 0.000 0.000 0.217 78 A C 2.167 179.647 177.584 -0.174 0.000 1.186 78 A CA 1.682 53.613 52.037 -0.176 0.000 0.624 78 A CB -0.848 18.007 19.000 -0.241 0.000 0.822 78 A HN 0.455 nan 8.150 nan 0.000 0.444 79 H N -1.700 117.296 119.070 -0.122 0.000 2.353 79 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 79 H C 1.966 177.341 175.328 0.078 0.000 1.090 79 H CA 1.753 57.773 56.048 -0.047 0.000 1.327 79 H CB -0.463 29.253 29.762 -0.078 0.000 1.383 79 H HN 0.778 nan 8.280 nan 0.000 0.508 80 Y N 0.584 120.947 120.300 0.105 0.000 2.256 80 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 80 Y C 1.775 177.693 175.900 0.030 0.000 1.155 80 Y CA 0.322 58.454 58.100 0.055 0.000 1.203 80 Y CB 0.136 38.615 38.460 0.032 0.000 0.980 80 Y HN 0.197 nan 8.280 nan 0.000 0.530 81 N N 0.269 119.069 118.700 0.166 0.000 2.235 81 N HA 0.014 4.754 4.740 0.000 0.000 0.209 81 N C -0.287 175.252 175.510 0.048 0.000 1.122 81 N CA 0.237 53.338 53.050 0.084 0.000 0.845 81 N CB 0.421 38.938 38.487 0.051 0.000 1.004 81 N HN 0.052 nan 8.380 nan 0.000 0.499 82 K N 0.677 121.113 120.400 0.060 0.000 3.148 82 K HA -0.177 4.143 4.320 0.000 0.000 0.267 82 K C -0.667 175.929 176.600 -0.007 0.000 0.996 82 K CA 0.621 56.931 56.287 0.040 0.000 0.737 82 K CB -0.913 31.613 32.500 0.045 0.000 1.308 82 K HN 0.177 nan 8.250 nan 0.000 0.470 83 R N -0.391 120.076 120.500 -0.054 0.000 2.562 83 R HA 0.316 4.656 4.340 0.000 0.000 0.298 83 R C 0.826 177.045 176.300 -0.135 0.000 0.961 83 R CA -0.111 55.944 56.100 -0.074 0.000 0.881 83 R CB 1.712 31.971 30.300 -0.069 0.000 1.159 83 R HN 0.257 nan 8.270 nan 0.000 0.450 84 S N -0.690 114.950 115.700 -0.101 0.000 2.577 84 S HA 0.090 4.560 4.470 0.000 0.000 0.219 84 S C 0.277 174.814 174.600 -0.106 0.000 0.962 84 S CA -0.237 57.892 58.200 -0.119 0.000 0.921 84 S CB 0.326 63.488 63.200 -0.063 0.000 0.789 84 S HN 0.456 nan 8.310 nan 0.000 0.497 85 T N 2.521 117.019 114.554 -0.094 0.000 2.812 85 T HA 0.531 4.881 4.350 0.000 0.000 0.282 85 T C -0.473 174.175 174.700 -0.087 0.000 0.990 85 T CA -0.463 61.592 62.100 -0.076 0.000 0.960 85 T CB 1.395 70.233 68.868 -0.050 0.000 0.948 85 T HN 0.221 nan 8.240 nan 0.000 0.438 86 I N 4.193 124.711 120.570 -0.087 0.000 2.312 86 I HA 0.279 4.449 4.170 0.000 0.000 0.291 86 I C 1.188 177.261 176.117 -0.073 0.000 1.031 86 I CA -0.317 60.928 61.300 -0.091 0.000 1.293 86 I CB 0.925 38.864 38.000 -0.102 0.000 1.403 86 I HN 0.736 nan 8.210 nan 0.000 0.484 87 T N 0.879 115.394 114.554 -0.067 0.000 2.922 87 T HA 0.209 4.559 4.350 0.000 0.000 0.281 87 T C 1.233 175.896 174.700 -0.061 0.000 1.005 87 T CA -0.178 61.890 62.100 -0.054 0.000 0.982 87 T CB 1.511 70.355 68.868 -0.040 0.000 1.158 87 T HN 0.547 nan 8.240 nan 0.000 0.566 88 S N -0.449 115.220 115.700 -0.053 0.000 2.469 88 S HA -0.127 4.343 4.470 0.000 0.000 0.238 88 S C 1.989 176.560 174.600 -0.048 0.000 0.998 88 S CA 0.689 58.856 58.200 -0.056 0.000 0.957 88 S CB -0.653 62.520 63.200 -0.046 0.000 0.764 88 S HN 0.767 nan 8.310 nan 0.000 0.514 89 R N 1.050 121.525 120.500 -0.041 0.000 2.090 89 R HA 0.001 4.341 4.340 0.000 0.000 0.228 89 R C 1.907 178.182 176.300 -0.043 0.000 1.110 89 R CA 1.369 57.448 56.100 -0.035 0.000 0.973 89 R CB -0.119 30.165 30.300 -0.027 0.000 0.869 89 R HN 0.361 nan 8.270 nan 0.000 0.440 90 E N 0.217 120.383 120.200 -0.056 0.000 2.107 90 E HA -0.099 4.251 4.350 0.000 0.000 0.191 90 E C 1.716 178.269 176.600 -0.078 0.000 0.982 90 E CA 0.749 57.108 56.400 -0.068 0.000 0.809 90 E CB 0.022 29.671 29.700 -0.085 0.000 0.756 90 E HN 0.256 nan 8.360 nan 0.000 0.459 91 I N 0.791 121.310 120.570 -0.085 0.000 2.202 91 I HA -0.251 3.919 4.170 0.000 0.000 0.242 91 I C 2.453 178.524 176.117 -0.075 0.000 1.091 91 I CA 1.366 62.607 61.300 -0.097 0.000 1.368 91 I CB -1.178 36.759 38.000 -0.105 0.000 1.058 91 I HN 0.253 nan 8.210 nan 0.000 0.410 92 Q N 0.707 120.473 119.800 -0.057 0.000 2.061 92 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 92 Q C 2.104 178.082 176.000 -0.037 0.000 0.984 92 Q CA 2.675 58.453 55.803 -0.042 0.000 0.846 92 Q CB -0.017 28.702 28.738 -0.031 0.000 0.902 92 Q HN 0.414 nan 8.270 nan 0.000 0.421 93 T N 0.507 115.040 114.554 -0.036 0.000 2.777 93 T HA -0.068 4.282 4.350 0.000 0.000 0.266 93 T C 1.785 176.467 174.700 -0.031 0.000 1.040 93 T CA 1.094 63.178 62.100 -0.026 0.000 1.141 93 T CB -0.398 68.458 68.868 -0.019 0.000 0.868 93 T HN 0.492 nan 8.240 nan 0.000 0.444 94 A N 0.987 123.777 122.820 -0.049 0.000 1.940 94 A HA -0.068 4.252 4.320 0.000 0.000 0.219 94 A C 2.564 180.117 177.584 -0.051 0.000 1.176 94 A CA 1.333 53.336 52.037 -0.057 0.000 0.631 94 A CB -1.037 17.909 19.000 -0.090 0.000 0.814 94 A HN 0.357 nan 8.150 nan 0.000 0.446 95 V N -0.105 119.778 119.914 -0.053 0.000 2.343 95 V HA -0.266 3.854 4.120 0.000 0.000 0.247 95 V C 2.646 178.724 176.094 -0.026 0.000 1.051 95 V CA 2.279 64.553 62.300 -0.043 0.000 1.036 95 V CB -0.755 31.043 31.823 -0.041 0.000 0.654 95 V HN 0.544 nan 8.190 nan 0.000 0.451 96 R N -0.567 119.920 120.500 -0.022 0.000 2.115 96 R HA -0.059 4.281 4.340 0.000 0.000 0.230 96 R C 2.242 178.536 176.300 -0.010 0.000 1.111 96 R CA 1.202 57.293 56.100 -0.015 0.000 0.976 96 R CB -0.325 29.967 30.300 -0.014 0.000 0.870 96 R HN 0.422 nan 8.270 nan 0.000 0.445 97 L N 0.025 121.242 121.223 -0.009 0.000 2.072 97 L HA -0.144 4.196 4.340 0.000 0.000 0.205 97 L C 2.260 179.128 176.870 -0.003 0.000 1.079 97 L CA 0.721 55.560 54.840 -0.002 0.000 0.752 97 L CB -0.223 41.838 42.059 0.003 0.000 0.906 97 L HN 0.172 nan 8.230 nan 0.000 0.436 98 L N -0.727 120.490 121.223 -0.011 0.000 2.162 98 L HA 0.097 4.437 4.340 0.000 0.000 0.205 98 L C 0.805 177.675 176.870 0.001 0.000 1.086 98 L CA 1.029 55.863 54.840 -0.009 0.000 0.778 98 L CB 0.169 42.212 42.059 -0.025 0.000 0.928 98 L HN -0.040 nan 8.230 nan 0.000 0.446 99 L N 1.562 122.785 121.223 0.000 0.000 2.357 99 L HA 0.375 4.715 4.340 0.000 0.000 0.273 99 L C -1.995 174.882 176.870 0.012 0.000 1.080 99 L CA -2.030 52.818 54.840 0.013 0.000 0.803 99 L CB 0.371 42.439 42.059 0.016 0.000 1.174 99 L HN 0.030 nan 8.230 nan 0.000 0.443 100 P HA 0.093 nan 4.420 nan 0.000 0.277 100 P C 0.682 177.986 177.300 0.005 0.000 1.240 100 P CA -0.104 63.004 63.100 0.013 0.000 0.798 100 P CB 1.046 32.758 31.700 0.020 0.000 0.979 101 G N 3.021 111.819 108.800 -0.004 0.000 3.898 101 G HA2 -0.381 3.579 3.960 0.000 0.000 0.267 101 G HA3 -0.381 3.579 3.960 0.000 0.000 0.267 101 G C 1.256 176.134 174.900 -0.037 0.000 0.909 101 G CA 1.034 46.123 45.100 -0.019 0.000 0.790 101 G HN 0.557 nan 8.290 nan 0.000 1.411 102 E N 0.421 120.599 120.200 -0.036 0.000 2.110 102 E HA -0.020 4.330 4.350 0.000 0.000 0.193 102 E C 2.868 179.445 176.600 -0.039 0.000 0.988 102 E CA 0.760 57.115 56.400 -0.075 0.000 0.804 102 E CB -0.359 29.327 29.700 -0.023 0.000 0.745 102 E HN 0.582 nan 8.360 nan 0.000 0.458 103 L N 0.246 121.487 121.223 0.030 0.000 2.046 103 L HA -0.167 4.173 4.340 0.000 0.000 0.208 103 L C 2.501 179.397 176.870 0.045 0.000 1.077 103 L CA 1.210 56.093 54.840 0.071 0.000 0.747 103 L CB -0.512 41.588 42.059 0.069 0.000 0.896 103 L HN 0.070 nan 8.230 nan 0.000 0.432 104 A N 0.041 122.867 122.820 0.009 0.000 1.902 104 A HA -0.211 4.109 4.320 0.000 0.000 0.217 104 A C 2.302 179.875 177.584 -0.018 0.000 1.181 104 A CA 1.585 53.621 52.037 -0.002 0.000 0.623 104 A CB -0.327 18.667 19.000 -0.011 0.000 0.818 104 A HN 0.321 nan 8.150 nan 0.000 0.443 105 K N -1.085 119.276 120.400 -0.065 0.000 2.032 105 K HA -0.171 4.149 4.320 0.000 0.000 0.209 105 K C 2.005 178.552 176.600 -0.089 0.000 1.048 105 K CA 1.579 57.796 56.287 -0.117 0.000 0.927 105 K CB -0.386 31.982 32.500 -0.220 0.000 0.712 105 K HN 0.580 nan 8.250 nan 0.000 0.441 106 H N 0.024 119.095 119.070 0.002 0.000 2.428 106 H HA 0.059 4.615 4.556 -0.000 0.000 0.296 106 H C 2.097 177.426 175.328 0.001 0.000 1.062 106 H CA 1.194 57.243 56.048 0.002 0.000 1.350 106 H CB -0.153 29.611 29.762 0.005 0.000 1.403 106 H HN 0.253 nan 8.280 nan 0.000 0.533 107 A N 0.670 123.559 122.820 0.116 0.000 1.902 107 A HA -0.109 4.211 4.320 0.000 0.000 0.217 107 A C 2.804 180.407 177.584 0.031 0.000 1.181 107 A CA 1.550 53.622 52.037 0.059 0.000 0.623 107 A CB -0.861 18.160 19.000 0.035 0.000 0.818 107 A HN 0.205 nan 8.150 nan 0.000 0.443 108 V N -0.290 119.635 119.914 0.019 0.000 2.343 108 V HA -0.228 3.892 4.120 0.000 0.000 0.247 108 V C 2.854 178.957 176.094 0.015 0.000 1.051 108 V CA 2.354 64.656 62.300 0.005 0.000 1.036 108 V CB -0.755 31.064 31.823 -0.007 0.000 0.654 108 V HN 0.696 nan 8.190 nan 0.000 0.451 109 S N -0.570 115.149 115.700 0.033 0.000 2.359 109 S HA -0.234 4.236 4.470 0.000 0.000 0.224 109 S C 2.006 176.629 174.600 0.038 0.000 1.035 109 S CA 1.794 60.019 58.200 0.043 0.000 1.018 109 S CB -0.280 62.967 63.200 0.079 0.000 0.876 109 S HN 0.670 nan 8.310 nan 0.000 0.448 110 E N 0.296 120.522 120.200 0.043 0.000 2.077 110 E HA -0.070 4.280 4.350 0.000 0.000 0.193 110 E C 2.284 178.892 176.600 0.014 0.000 0.989 110 E CA 1.097 57.514 56.400 0.027 0.000 0.800 110 E CB -0.844 28.871 29.700 0.025 0.000 0.746 110 E HN 0.667 nan 8.360 nan 0.000 0.452 111 G N 0.942 109.746 108.800 0.007 0.000 2.402 111 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 111 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 111 G C 1.695 176.593 174.900 -0.004 0.000 1.162 111 G CA 1.356 46.450 45.100 -0.009 0.000 0.777 111 G HN 0.203 nan 8.290 nan 0.000 0.539 112 T N 0.413 114.969 114.554 0.004 0.000 2.708 112 T HA -0.082 4.269 4.350 0.000 0.000 0.266 112 T C 2.220 176.931 174.700 0.018 0.000 1.037 112 T CA 1.505 63.610 62.100 0.008 0.000 1.146 112 T CB -0.162 68.711 68.868 0.009 0.000 0.865 112 T HN 0.390 nan 8.240 nan 0.000 0.435 113 K N 1.151 121.563 120.400 0.021 0.000 2.063 113 K HA -0.094 4.226 4.320 0.000 0.000 0.208 113 K C 2.461 179.082 176.600 0.034 0.000 1.048 113 K CA 1.371 57.674 56.287 0.026 0.000 0.928 113 K CB -0.330 32.185 32.500 0.025 0.000 0.713 113 K HN 0.287 nan 8.250 nan 0.000 0.442 114 A N 0.552 123.390 122.820 0.029 0.000 1.898 114 A HA -0.084 4.236 4.320 0.000 0.000 0.216 114 A C 2.221 179.844 177.584 0.065 0.000 1.181 114 A CA 1.527 53.587 52.037 0.039 0.000 0.620 114 A CB -0.497 18.510 19.000 0.012 0.000 0.819 114 A HN 0.185 nan 8.150 nan 0.000 0.442 115 V N -0.211 119.728 119.914 0.041 0.000 2.358 115 V HA -0.195 3.925 4.120 0.000 0.000 0.246 115 V C 2.723 178.884 176.094 0.112 0.000 1.047 115 V CA 2.372 64.711 62.300 0.066 0.000 1.035 115 V CB -1.192 30.644 31.823 0.021 0.000 0.658 115 V HN 0.607 nan 8.190 nan 0.000 0.452 116 T N -0.303 114.293 114.554 0.070 0.000 2.746 116 T HA -0.255 4.095 4.350 0.000 0.000 0.267 116 T C 1.927 176.667 174.700 0.066 0.000 1.039 116 T CA 1.901 64.036 62.100 0.059 0.000 1.142 116 T CB -0.172 68.719 68.868 0.037 0.000 0.866 116 T HN 0.465 nan 8.240 nan 0.000 0.444 117 K N -0.029 120.416 120.400 0.075 0.000 2.002 117 K HA -0.155 4.165 4.320 0.000 0.000 0.209 117 K C 2.205 178.856 176.600 0.084 0.000 1.048 117 K CA 1.234 57.561 56.287 0.067 0.000 0.930 117 K CB -0.403 32.138 32.500 0.069 0.000 0.714 117 K HN 0.330 nan 8.250 nan 0.000 0.438 118 Y N 1.752 122.053 120.300 0.002 0.000 2.151 118 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 118 Y C 2.239 178.139 175.900 0.001 0.000 1.166 118 Y CA 2.463 60.564 58.100 0.002 0.000 1.163 118 Y CB -0.561 37.900 38.460 0.001 0.000 0.974 118 Y HN 0.328 nan 8.280 nan 0.000 0.511 119 T N -3.028 111.566 114.554 0.068 0.000 3.113 119 T HA -0.026 4.324 4.350 0.000 0.000 0.256 119 T C 1.706 176.376 174.700 -0.050 0.000 1.131 119 T CA 0.625 62.718 62.100 -0.011 0.000 1.074 119 T CB -0.667 68.246 68.868 0.075 0.000 0.944 119 T HN 0.404 nan 8.240 nan 0.000 0.516 120 S N 0.487 116.162 115.700 -0.042 0.000 2.593 120 S HA 0.568 5.038 4.470 0.000 0.000 0.217 120 S C 0.833 175.396 174.600 -0.062 0.000 0.966 120 S CA -0.287 57.891 58.200 -0.035 0.000 0.914 120 S CB -0.246 62.947 63.200 -0.012 0.000 0.776 120 S HN 0.752 nan 8.310 nan 0.000 0.523 121 A N 1.333 124.085 122.820 -0.113 0.000 2.312 121 A HA 0.796 5.116 4.320 0.000 0.000 0.328 121 A C 0.091 177.597 177.584 -0.130 0.000 1.158 121 A CA -0.602 51.362 52.037 -0.121 0.000 0.821 121 A CB 0.566 19.475 19.000 -0.152 0.000 1.170 121 A HN 0.449 nan 8.150 nan 0.000 0.490 122 K N 0.000 120.346 120.400 -0.089 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 122 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543