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 3i3h_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGAYGcNcG VLGRGKPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXDPKK DRYSYSWKDK TIVcGENNXP cLKELcEcDK DATA SEQUENCE AVAIcLRENL GTYNKKYRYH LKPXFcKXKA DPc 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.652 174.600 0.086 0.000 1.055 1 S CA 0.000 58.230 58.200 0.049 0.000 1.107 1 S CB 0.000 63.228 63.200 0.047 0.000 0.593 2 L N 0.563 121.859 121.223 0.122 0.000 2.187 2 L HA 0.146 4.487 4.340 0.000 0.000 0.213 2 L C 2.148 179.081 176.870 0.105 0.000 1.100 2 L CA 1.755 56.672 54.840 0.128 0.000 0.765 2 L CB -0.931 41.206 42.059 0.129 0.000 0.904 2 L HN 0.699 nan 8.230 nan 0.000 0.437 3 F N 0.785 120.729 119.950 -0.010 0.000 2.075 3 F HA -0.216 4.311 4.527 0.000 0.000 0.297 3 F C 2.322 178.110 175.800 -0.019 0.000 1.113 3 F CA 1.732 59.721 58.000 -0.018 0.000 1.218 3 F CB -0.209 38.769 39.000 -0.036 0.000 0.984 3 F HN 0.051 nan 8.300 nan 0.000 0.472 4 E N 0.510 120.562 120.200 -0.245 0.000 2.058 4 E HA -0.205 4.145 4.350 0.000 0.000 0.194 4 E C 2.030 178.498 176.600 -0.219 0.000 0.997 4 E CA 1.472 57.686 56.400 -0.310 0.000 0.801 4 E CB -0.902 28.428 29.700 -0.616 0.000 0.746 4 E HN 0.417 nan 8.360 nan 0.000 0.450 5 L N 0.459 121.629 121.223 -0.088 0.000 2.012 5 L HA -0.079 4.261 4.340 0.000 0.000 0.210 5 L C 2.117 178.925 176.870 -0.103 0.000 1.073 5 L CA 2.463 57.280 54.840 -0.037 0.000 0.748 5 L CB -1.136 40.979 42.059 0.093 0.000 0.891 5 L HN 0.204 nan 8.230 nan 0.000 0.431 6 G N -0.911 107.828 108.800 -0.101 0.000 2.446 6 G HA2 -0.372 3.589 3.960 0.000 0.000 0.217 6 G HA3 -0.372 3.589 3.960 0.000 0.000 0.217 6 G C 1.739 176.541 174.900 -0.162 0.000 1.168 6 G CA 0.994 46.036 45.100 -0.097 0.000 0.771 6 G HN 0.467 nan 8.290 nan 0.000 0.551 7 K N -0.313 119.916 120.400 -0.284 0.000 2.057 7 K HA 0.044 4.364 4.320 0.000 0.000 0.206 7 K C 2.651 179.156 176.600 -0.157 0.000 1.050 7 K CA 1.077 57.210 56.287 -0.257 0.000 0.935 7 K CB -0.233 32.047 32.500 -0.366 0.000 0.715 7 K HN 0.294 nan 8.250 nan 0.000 0.439 8 M N 0.498 120.017 119.600 -0.134 0.000 2.080 8 M HA -0.212 4.268 4.480 0.000 0.000 0.260 8 M C 2.173 178.399 176.300 -0.124 0.000 1.068 8 M CA 1.724 56.954 55.300 -0.117 0.000 1.109 8 M CB -0.393 32.081 32.600 -0.209 0.000 1.342 8 M HN 0.204 nan 8.290 nan 0.000 0.405 9 I N -0.035 120.449 120.570 -0.144 0.000 2.226 9 I HA -0.302 3.868 4.170 0.000 0.000 0.245 9 I C 2.448 178.503 176.117 -0.103 0.000 1.100 9 I CA 0.943 62.156 61.300 -0.145 0.000 1.374 9 I CB -0.418 37.496 38.000 -0.143 0.000 1.057 9 I HN 0.279 nan 8.210 nan 0.000 0.413 10 L N 0.796 121.953 121.223 -0.109 0.000 1.994 10 L HA -0.256 4.084 4.340 0.000 0.000 0.208 10 L C 2.529 179.293 176.870 -0.178 0.000 1.071 10 L CA 1.908 56.681 54.840 -0.113 0.000 0.745 10 L CB -0.827 41.159 42.059 -0.122 0.000 0.892 10 L HN 0.220 nan 8.230 nan 0.000 0.431 11 Q N -0.783 118.845 119.800 -0.287 0.000 2.045 11 Q HA -0.236 4.104 4.340 0.000 0.000 0.206 11 Q C 2.158 177.970 176.000 -0.313 0.000 0.991 11 Q CA 2.027 57.504 55.803 -0.544 0.000 0.851 11 Q CB -0.206 27.969 28.738 -0.938 0.000 0.911 11 Q HN 0.533 nan 8.270 nan 0.000 0.418 12 E N 0.183 120.324 120.200 -0.100 0.000 2.028 12 E HA -0.077 4.273 4.350 0.000 0.000 0.190 12 E C 1.348 177.956 176.600 0.013 0.000 0.984 12 E CA 1.329 57.763 56.400 0.056 0.000 0.800 12 E CB -0.286 29.439 29.700 0.042 0.000 0.758 12 E HN 0.456 nan 8.360 nan 0.000 0.448 16 K N 0.588 120.960 120.400 -0.047 0.000 2.435 16 K HA 0.371 4.692 4.320 0.000 0.000 0.251 16 K C -0.755 175.825 176.600 -0.033 0.000 0.954 16 K CA -1.110 55.138 56.287 -0.065 0.000 0.820 16 K CB 1.804 34.224 32.500 -0.134 0.000 1.292 16 K HN 0.031 nan 8.250 nan 0.000 0.436 17 N N 2.594 121.270 118.700 -0.040 0.000 2.434 17 N HA -0.009 4.731 4.740 0.000 0.000 0.268 17 N C -1.945 173.579 175.510 0.023 0.000 1.256 17 N CA -0.983 52.062 53.050 -0.008 0.000 0.914 17 N CB 0.795 39.282 38.487 -0.000 0.000 1.088 17 N HN 0.251 nan 8.380 nan 0.000 0.478 18 P HA -0.164 nan 4.420 nan 0.000 0.213 18 P C 0.938 178.327 177.300 0.148 0.000 1.170 18 P CA 1.959 65.152 63.100 0.155 0.000 0.902 18 P CB 0.077 31.823 31.700 0.075 0.000 0.789 19 A N -0.187 122.691 122.820 0.097 0.000 1.859 19 A HA -0.300 4.020 4.320 0.000 0.000 0.217 19 A C 2.316 179.943 177.584 0.072 0.000 1.198 19 A CA 2.532 54.628 52.037 0.098 0.000 0.629 19 A CB -1.498 17.562 19.000 0.099 0.000 0.830 19 A HN 0.124 nan 8.150 nan 0.000 0.446 20 K N -0.591 119.845 120.400 0.060 0.000 2.009 20 K HA -0.137 4.183 4.320 0.000 0.000 0.210 20 K C 2.205 178.757 176.600 -0.080 0.000 1.049 20 K CA 1.898 58.215 56.287 0.050 0.000 0.929 20 K CB -0.210 32.325 32.500 0.060 0.000 0.714 20 K HN 0.450 nan 8.250 nan 0.000 0.440 21 S N -0.974 114.629 115.700 -0.161 0.000 2.436 21 S HA -0.022 4.448 4.470 0.000 0.000 0.228 21 S C 0.985 175.306 174.600 -0.465 0.000 1.014 21 S CA 0.765 58.729 58.200 -0.393 0.000 0.950 21 S CB 0.001 62.672 63.200 -0.882 0.000 0.784 21 S HN 0.394 nan 8.310 nan 0.000 0.504 22 Y N -0.335 120.017 120.300 0.087 0.000 2.448 22 Y HA 0.335 4.886 4.550 0.000 0.000 0.257 22 Y C 2.312 178.255 175.900 0.071 0.000 1.089 22 Y CA -0.302 57.859 58.100 0.101 0.000 1.245 22 Y CB -0.500 37.973 38.460 0.023 0.000 1.282 22 Y HN 0.230 nan 8.280 nan 0.000 0.529 23 G N 1.065 109.952 108.800 0.144 0.000 2.503 23 G HA2 -0.147 3.813 3.960 0.000 0.000 0.221 23 G HA3 -0.147 3.813 3.960 0.000 0.000 0.221 23 G C 1.111 176.067 174.900 0.094 0.000 1.131 23 G CA 1.202 46.372 45.100 0.117 0.000 0.756 23 G HN 0.379 nan 8.290 nan 0.000 0.572 24 A N -1.468 121.352 122.820 0.000 0.000 2.806 24 A HA 0.541 4.862 4.320 0.000 0.000 0.266 24 A C -0.612 176.971 177.584 -0.002 0.000 0.926 24 A CA -0.646 51.394 52.037 0.006 0.000 1.068 24 A CB 0.005 19.023 19.000 0.029 0.000 1.189 24 A HN 0.238 nan 8.150 nan 0.000 0.481 25 Y N 1.083 121.368 120.300 -0.025 0.000 2.335 25 Y HA 0.428 4.978 4.550 0.000 0.000 0.331 25 Y C 1.252 177.149 175.900 -0.005 0.000 1.094 25 Y CA 1.072 59.165 58.100 -0.012 0.000 1.253 25 Y CB 0.532 39.027 38.460 0.058 0.000 1.203 25 Y HN 0.909 nan 8.280 nan 0.000 0.508 26 G N 3.391 111.911 108.800 -0.467 0.000 2.602 26 G HA2 -0.365 3.595 3.960 0.000 0.000 0.306 26 G HA3 -0.365 3.595 3.960 0.000 0.000 0.306 26 G C 0.853 175.681 174.900 -0.120 0.000 1.301 26 G CA 0.317 45.108 45.100 -0.514 0.000 0.974 26 G HN 0.867 nan 8.290 nan 0.000 0.547 27 c N 0.501 119.022 118.600 -0.131 0.000 2.780 27 c HA 0.298 4.869 4.570 0.000 0.000 0.267 27 c C 2.100 176.238 174.090 0.080 0.000 1.266 27 c CA 0.781 57.130 56.329 0.033 0.000 1.709 27 c CB -0.896 41.612 42.510 -0.004 0.000 1.975 27 c HN 0.619 nan 8.230 nan 0.000 0.582 28 N N -0.823 117.934 118.700 0.096 0.000 2.193 28 N HA 0.095 4.835 4.740 0.000 0.000 0.210 28 N C -0.298 175.278 175.510 0.110 0.000 1.215 28 N CA 0.184 53.301 53.050 0.111 0.000 0.901 28 N CB 0.427 39.007 38.487 0.154 0.000 1.060 28 N HN 0.353 nan 8.380 nan 0.000 0.508 29 c N 2.093 120.787 118.600 0.157 0.000 2.415 29 c HA 0.705 5.276 4.570 0.000 0.000 0.369 29 c C 1.282 175.465 174.090 0.155 0.000 1.279 29 c CA -0.269 56.167 56.329 0.178 0.000 1.886 29 c CB -0.246 42.444 42.510 0.300 0.000 2.468 29 c HN 0.624 nan 8.230 nan 0.000 0.553 30 G N 2.071 110.949 108.800 0.131 0.000 2.685 30 G HA2 0.039 3.999 3.960 0.000 0.000 0.387 30 G HA3 0.039 3.999 3.960 0.000 0.000 0.387 30 G C -0.275 174.683 174.900 0.096 0.000 1.324 30 G CA -0.441 44.731 45.100 0.119 0.000 0.878 30 G HN 2.057 nan 8.290 nan 0.000 0.527 31 V N -1.848 118.122 119.914 0.094 0.000 3.375 31 V HA 0.017 4.137 4.120 0.000 0.000 0.237 31 V C 1.658 177.791 176.094 0.066 0.000 0.948 31 V CA 1.615 63.962 62.300 0.079 0.000 1.077 31 V CB -1.408 30.461 31.823 0.077 0.000 0.727 31 V HN 2.121 nan 8.190 nan 0.000 0.473 32 L N 1.787 123.046 121.223 0.060 0.000 3.660 32 L HA -0.157 4.183 4.340 0.000 0.000 0.440 32 L C 1.308 178.205 176.870 0.044 0.000 1.262 32 L CA 0.378 55.244 54.840 0.044 0.000 0.837 32 L CB -0.928 41.153 42.059 0.038 0.000 1.689 32 L HN 1.050 nan 8.230 nan 0.000 0.890 33 G N 1.620 110.453 108.800 0.054 0.000 2.353 33 G HA2 0.320 4.280 3.960 0.000 0.000 0.239 33 G HA3 0.320 4.280 3.960 0.000 0.000 0.239 33 G C 0.248 175.182 174.900 0.056 0.000 1.295 33 G CA -0.043 45.096 45.100 0.064 0.000 0.884 33 G HN 0.647 nan 8.290 nan 0.000 0.537 34 R N 1.386 121.927 120.500 0.068 0.000 2.888 34 R HA 0.852 5.192 4.340 0.000 0.000 0.266 34 R C 0.329 176.685 176.300 0.094 0.000 1.020 34 R CA -0.334 55.806 56.100 0.068 0.000 0.963 34 R CB 1.294 31.625 30.300 0.052 0.000 1.197 34 R HN 1.695 nan 8.270 nan 0.000 0.481 35 G N 1.374 110.239 108.800 0.109 0.000 2.796 35 G HA2 -0.173 3.787 3.960 0.000 0.000 0.571 35 G HA3 -0.173 3.787 3.960 0.000 0.000 0.571 35 G C -0.979 173.999 174.900 0.129 0.000 1.370 35 G CA -0.311 44.856 45.100 0.111 0.000 0.856 35 G HN 0.908 nan 8.290 nan 0.000 0.538 36 K N 0.984 121.418 120.400 0.055 0.000 2.451 36 K HA 0.255 4.576 4.320 0.000 0.000 0.280 36 K C -2.044 174.511 176.600 -0.075 0.000 1.020 36 K CA -0.914 55.349 56.287 -0.039 0.000 1.008 36 K CB 0.540 33.006 32.500 -0.057 0.000 0.917 36 K HN 0.429 nan 8.250 nan 0.000 0.478 37 P HA 0.038 nan 4.420 nan 0.000 0.269 37 P C -0.122 177.077 177.300 -0.168 0.000 1.209 37 P CA -0.075 62.950 63.100 -0.124 0.000 0.776 37 P CB 0.585 32.205 31.700 -0.133 0.000 0.876 38 K N 0.838 121.083 120.400 -0.258 0.000 2.262 38 K HA 0.022 4.342 4.320 0.000 0.000 0.200 38 K C 0.602 177.113 176.600 -0.149 0.000 1.049 38 K CA 0.942 57.030 56.287 -0.331 0.000 0.979 38 K CB 0.014 31.980 32.500 -0.890 0.000 0.773 38 K HN 0.648 nan 8.250 nan 0.000 0.474 39 D N -2.198 118.155 120.400 -0.079 0.000 2.838 39 D HA 0.193 4.834 4.640 0.000 0.000 0.334 39 D C 0.492 176.807 176.300 0.024 0.000 1.315 39 D CA -0.302 53.713 54.000 0.026 0.000 0.917 39 D CB 0.277 41.161 40.800 0.141 0.000 1.435 39 D HN -0.156 nan 8.370 nan 0.000 0.517 40 A N -0.137 122.705 122.820 0.036 0.000 1.892 40 A HA -0.142 4.178 4.320 0.000 0.000 0.218 40 A C 1.978 179.570 177.584 0.014 0.000 1.188 40 A CA 2.901 54.948 52.037 0.017 0.000 0.631 40 A CB -1.491 17.522 19.000 0.023 0.000 0.822 40 A HN 0.631 nan 8.150 nan 0.000 0.447 41 T N -0.259 114.310 114.554 0.025 0.000 2.684 41 T HA -0.165 4.185 4.350 0.000 0.000 0.267 41 T C 1.772 176.465 174.700 -0.011 0.000 1.036 41 T CA 1.622 63.696 62.100 -0.043 0.000 1.148 41 T CB -0.442 68.301 68.868 -0.208 0.000 0.863 41 T HN 0.550 nan 8.240 nan 0.000 0.436 42 D N 0.624 121.085 120.400 0.102 0.000 2.144 42 D HA -0.082 4.558 4.640 0.000 0.000 0.199 42 D C 2.317 178.663 176.300 0.077 0.000 0.984 42 D CA 0.965 55.043 54.000 0.130 0.000 0.834 42 D CB -0.194 40.639 40.800 0.055 0.000 0.955 42 D HN 0.219 nan 8.370 nan 0.000 0.465 43 R N -0.509 120.008 120.500 0.029 0.000 2.096 43 R HA -0.103 4.237 4.340 0.000 0.000 0.235 43 R C 2.522 178.870 176.300 0.079 0.000 1.127 43 R CA 1.500 57.613 56.100 0.022 0.000 0.968 43 R CB -0.476 29.802 30.300 -0.037 0.000 0.861 43 R HN 0.233 nan 8.270 nan 0.000 0.440 44 c N -0.701 117.913 118.600 0.024 0.000 2.393 44 c HA -0.193 4.377 4.570 0.000 0.000 0.276 44 c C 2.835 176.935 174.090 0.016 0.000 1.215 44 c CA 0.763 57.085 56.329 -0.012 0.000 1.743 44 c CB -1.047 41.405 42.510 -0.096 0.000 2.044 44 c HN 0.681 nan 8.230 nan 0.000 0.464 45 c N -0.867 117.750 118.600 0.028 0.000 2.425 45 c HA -0.125 4.445 4.570 0.000 0.000 0.277 45 c C 2.517 176.661 174.090 0.091 0.000 1.280 45 c CA 1.039 57.402 56.329 0.058 0.000 1.744 45 c CB -1.676 40.881 42.510 0.078 0.000 1.989 45 c HN 0.722 nan 8.230 nan 0.000 0.491 46 Y N 1.689 121.984 120.300 -0.008 0.000 2.114 46 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 46 Y C 2.386 178.275 175.900 -0.018 0.000 1.143 46 Y CA 1.896 59.987 58.100 -0.014 0.000 1.135 46 Y CB -0.556 37.896 38.460 -0.013 0.000 0.980 46 Y HN 0.100 nan 8.280 nan 0.000 0.499 47 V N 0.632 120.691 119.914 0.241 0.000 2.332 47 V HA -0.363 3.757 4.120 0.000 0.000 0.248 47 V C 2.450 178.552 176.094 0.014 0.000 1.055 47 V CA 2.416 64.791 62.300 0.126 0.000 1.038 47 V CB -1.010 30.883 31.823 0.117 0.000 0.651 47 V HN 0.624 nan 8.190 nan 0.000 0.450 48 H N 0.471 119.458 119.070 -0.137 0.000 2.321 48 H HA -0.158 4.398 4.556 0.000 0.000 0.300 48 H C 2.400 177.492 175.328 -0.393 0.000 1.087 48 H CA 1.700 57.586 56.048 -0.270 0.000 1.319 48 H CB 0.203 29.771 29.762 -0.323 0.000 1.379 48 H HN 0.338 nan 8.280 nan 0.000 0.501 49 K N 0.018 120.190 120.400 -0.380 0.000 2.147 49 K HA -0.126 4.194 4.320 0.000 0.000 0.205 49 K C 2.463 178.912 176.600 -0.253 0.000 1.049 49 K CA 1.093 57.144 56.287 -0.395 0.000 0.936 49 K CB -0.162 32.177 32.500 -0.270 0.000 0.722 49 K HN 0.360 nan 8.250 nan 0.000 0.446 50 c N 0.338 118.782 118.600 -0.259 0.000 2.453 50 c HA -0.116 4.454 4.570 0.000 0.000 0.277 50 c C 3.047 177.097 174.090 -0.066 0.000 1.262 50 c CA 0.158 56.379 56.329 -0.181 0.000 1.718 50 c CB -0.877 41.519 42.510 -0.189 0.000 2.031 50 c HN 0.650 nan 8.230 nan 0.000 0.480 51 c N 0.026 118.600 118.600 -0.044 0.000 2.401 51 c HA -0.178 4.392 4.570 0.000 0.000 0.276 51 c C 2.588 176.750 174.090 0.120 0.000 1.233 51 c CA 1.111 57.463 56.329 0.039 0.000 1.753 51 c CB -1.607 40.949 42.510 0.076 0.000 2.029 51 c HN 0.662 nan 8.230 nan 0.000 0.478 52 Y N 1.378 121.586 120.300 -0.153 0.000 2.315 52 Y HA 0.019 4.569 4.550 0.000 0.000 0.288 52 Y C 1.878 177.717 175.900 -0.102 0.000 1.154 52 Y CA 0.864 58.873 58.100 -0.153 0.000 1.229 52 Y CB -0.776 37.547 38.460 -0.228 0.000 0.980 52 Y HN 0.482 nan 8.280 nan 0.000 0.540 58 L N 3.599 124.806 121.223 -0.026 0.000 2.534 58 L HA 0.074 4.414 4.340 0.000 0.000 0.271 58 L C 0.486 177.328 176.870 -0.047 0.000 1.178 58 L CA 1.411 56.220 54.840 -0.052 0.000 0.907 58 L CB -0.062 41.930 42.059 -0.111 0.000 1.164 58 L HN 0.257 nan 8.230 nan 0.000 0.482 59 T N -0.785 113.746 114.554 -0.037 0.000 2.821 59 T HA 0.608 4.958 4.350 0.000 0.000 0.307 59 T C 0.825 175.509 174.700 -0.028 0.000 1.034 59 T CA 0.013 62.095 62.100 -0.029 0.000 0.953 59 T CB 1.583 70.439 68.868 -0.020 0.000 0.968 59 T HN 0.918 nan 8.240 nan 0.000 0.462 60 G N 1.789 110.572 108.800 -0.028 0.000 2.201 60 G HA2 -0.202 3.758 3.960 0.000 0.000 0.212 60 G HA3 -0.202 3.758 3.960 0.000 0.000 0.212 60 G C 0.363 175.248 174.900 -0.024 0.000 0.994 60 G CA 0.047 45.134 45.100 -0.022 0.000 0.644 60 G HN 1.620 nan 8.290 nan 0.000 0.508 68 P HA -0.118 nan 4.420 nan 0.000 0.219 68 P C 0.863 178.139 177.300 -0.041 0.000 1.146 68 P CA 1.139 64.079 63.100 -0.268 0.000 0.808 68 P CB 0.283 31.439 31.700 -0.905 0.000 0.779 69 K N 0.204 120.589 120.400 -0.024 0.000 2.001 69 K HA -0.132 4.189 4.320 0.000 0.000 0.208 69 K C 1.999 178.622 176.600 0.038 0.000 1.048 69 K CA 1.641 57.949 56.287 0.034 0.000 0.932 69 K CB -0.177 32.339 32.500 0.026 0.000 0.715 69 K HN 0.279 nan 8.250 nan 0.000 0.437 70 K N -0.104 120.308 120.400 0.020 0.000 2.399 70 K HA 0.107 4.427 4.320 0.000 0.000 0.196 70 K C -0.372 176.241 176.600 0.023 0.000 1.103 70 K CA -0.045 56.255 56.287 0.022 0.000 0.986 70 K CB 0.373 32.880 32.500 0.012 0.000 0.952 70 K HN -0.180 nan 8.250 nan 0.000 0.541 71 D N 2.937 123.353 120.400 0.028 0.000 2.363 71 D HA 0.084 4.724 4.640 0.000 0.000 0.263 71 D C -0.173 176.168 176.300 0.069 0.000 1.258 71 D CA 0.211 54.241 54.000 0.049 0.000 0.907 71 D CB 0.630 41.464 40.800 0.056 0.000 1.107 71 D HN 0.037 nan 8.370 nan 0.000 0.495 72 R N 2.016 122.542 120.500 0.043 0.000 2.615 72 R HA 0.419 4.759 4.340 0.000 0.000 0.270 72 R C -0.230 176.127 176.300 0.095 0.000 1.081 72 R CA -0.403 55.695 56.100 -0.004 0.000 1.154 72 R CB 0.446 30.751 30.300 0.007 0.000 1.063 72 R HN 0.516 nan 8.270 nan 0.000 0.519 73 Y N -3.697 116.687 120.300 0.141 0.000 2.609 73 Y HA 0.481 5.031 4.550 0.000 0.000 0.336 73 Y C -1.000 175.011 175.900 0.184 0.000 1.129 73 Y CA -1.205 56.974 58.100 0.130 0.000 1.040 73 Y CB 0.802 39.327 38.460 0.108 0.000 1.310 73 Y HN 0.328 nan 8.280 nan 0.000 0.460 74 S N 2.096 118.061 115.700 0.442 0.000 2.508 74 S HA 0.662 5.132 4.470 0.000 0.000 0.284 74 S C -1.422 173.453 174.600 0.458 0.000 1.192 74 S CA -0.537 57.865 58.200 0.337 0.000 1.070 74 S CB 0.246 63.554 63.200 0.180 0.000 1.004 74 S HN 0.798 nan 8.310 nan 0.000 0.493 75 Y N -0.210 120.237 120.300 0.245 0.000 2.592 75 Y HA 0.715 5.265 4.550 0.000 0.000 0.334 75 Y C -0.835 175.165 175.900 0.166 0.000 1.136 75 Y CA -1.147 57.076 58.100 0.205 0.000 1.042 75 Y CB 0.582 39.214 38.460 0.287 0.000 1.325 75 Y HN 0.589 nan 8.280 nan 0.000 0.457 76 S N 2.364 118.110 115.700 0.076 0.000 2.599 76 S HA 0.492 4.962 4.470 0.000 0.000 0.294 76 S C -1.766 172.928 174.600 0.157 0.000 1.094 76 S CA -0.663 57.503 58.200 -0.058 0.000 0.931 76 S CB 2.060 65.265 63.200 0.008 0.000 1.093 76 S HN 1.076 nan 8.310 nan 0.000 0.488 77 W N 3.041 124.302 121.300 -0.064 0.000 2.282 77 W HA 0.491 5.151 4.660 0.000 0.000 0.322 77 W C -1.067 175.460 176.519 0.014 0.000 1.011 77 W CA -0.566 56.802 57.345 0.038 0.000 1.392 77 W CB 0.715 30.193 29.460 0.030 0.000 1.215 77 W HN 0.849 nan 8.180 nan 0.000 0.394 78 K N 6.451 126.668 120.400 -0.304 0.000 2.502 78 K HA 0.115 4.435 4.320 0.000 0.000 0.254 78 K C -0.141 176.244 176.600 -0.359 0.000 0.947 78 K CA -0.283 55.880 56.287 -0.207 0.000 0.834 78 K CB 0.699 33.133 32.500 -0.109 0.000 1.112 78 K HN 0.461 nan 8.250 nan 0.000 0.427 79 D N 4.613 124.850 120.400 -0.272 0.000 2.697 79 D HA -0.164 4.476 4.640 0.000 0.000 0.238 79 D C -0.773 175.257 176.300 -0.449 0.000 1.152 79 D CA 1.123 54.976 54.000 -0.245 0.000 0.666 79 D CB -0.448 40.254 40.800 -0.164 0.000 1.037 79 D HN 0.855 nan 8.370 nan 0.000 0.423 80 K N -1.720 118.214 120.400 -0.777 0.000 2.975 80 K HA -0.224 4.096 4.320 0.000 0.000 0.257 80 K C -0.285 175.366 176.600 -1.582 0.000 1.005 80 K CA 1.242 56.801 56.287 -1.213 0.000 0.738 80 K CB -1.420 31.042 32.500 -0.065 0.000 1.236 80 K HN 0.297 nan 8.250 nan 0.000 0.483 81 T N 0.666 114.359 114.554 -1.436 0.000 2.848 81 T HA 0.493 4.843 4.350 0.000 0.000 0.285 81 T C 0.263 174.653 174.700 -0.516 0.000 0.995 81 T CA -0.774 60.870 62.100 -0.760 0.000 0.970 81 T CB 1.440 70.080 68.868 -0.380 0.000 0.976 81 T HN 0.113 nan 8.240 nan 0.000 0.441 82 I N 3.003 123.482 120.570 -0.151 0.000 2.471 82 I HA 0.257 4.428 4.170 0.000 0.000 0.286 82 I C -0.342 175.837 176.117 0.104 0.000 1.079 82 I CA -0.301 61.109 61.300 0.183 0.000 1.398 82 I CB 0.676 38.783 38.000 0.179 0.000 1.403 82 I HN 0.229 nan 8.210 nan 0.000 0.530 83 V N 6.623 126.660 119.914 0.206 0.000 2.380 83 V HA 0.187 4.307 4.120 0.000 0.000 0.286 83 V C -0.059 176.154 176.094 0.198 0.000 1.015 83 V CA -0.686 61.688 62.300 0.123 0.000 0.834 83 V CB 1.361 33.218 31.823 0.057 0.000 1.009 83 V HN 0.827 nan 8.190 nan 0.000 0.428 84 c N 3.981 122.654 118.600 0.122 0.000 2.653 84 c HA 0.457 5.028 4.570 0.000 0.000 0.421 84 c C 1.685 175.833 174.090 0.098 0.000 1.334 84 c CA 0.692 57.087 56.329 0.110 0.000 1.885 84 c CB 0.145 42.645 42.510 -0.017 0.000 2.645 84 c HN 1.103 nan 8.230 nan 0.000 0.601 85 G N 1.449 110.330 108.800 0.134 0.000 2.728 85 G HA2 0.052 4.012 3.960 0.000 0.000 0.203 85 G HA3 0.052 4.012 3.960 0.000 0.000 0.203 85 G C 0.330 175.276 174.900 0.077 0.000 1.073 85 G CA -0.000 45.160 45.100 0.100 0.000 0.778 85 G HN 0.722 nan 8.290 nan 0.000 0.553 86 E N 1.095 121.349 120.200 0.091 0.000 2.417 86 E HA 0.010 4.360 4.350 0.000 0.000 0.261 86 E C 0.197 176.817 176.600 0.033 0.000 1.000 86 E CA -0.004 56.440 56.400 0.073 0.000 0.919 86 E CB 1.268 31.026 29.700 0.096 0.000 0.955 86 E HN 0.249 nan 8.360 nan 0.000 0.455 87 N N 2.918 121.635 118.700 0.030 0.000 2.353 87 N HA -0.092 4.648 4.740 0.000 0.000 0.185 87 N C 0.590 176.106 175.510 0.010 0.000 1.098 87 N CA -0.052 53.007 53.050 0.016 0.000 0.872 87 N CB 0.287 38.783 38.487 0.015 0.000 0.970 87 N HN 0.402 nan 8.380 nan 0.000 0.467 91 c N 0.313 118.899 118.600 -0.024 0.000 2.473 91 c HA -0.010 4.560 4.570 0.000 0.000 0.279 91 c C 2.369 176.428 174.090 -0.052 0.000 1.250 91 c CA 0.944 57.252 56.329 -0.036 0.000 1.713 91 c CB -1.288 41.205 42.510 -0.029 0.000 2.066 91 c HN 0.252 nan 8.230 nan 0.000 0.474 92 L N 0.755 121.959 121.223 -0.032 0.000 2.079 92 L HA -0.193 4.147 4.340 0.000 0.000 0.210 92 L C 2.647 179.423 176.870 -0.155 0.000 1.081 92 L CA 2.103 56.919 54.840 -0.041 0.000 0.752 92 L CB -0.702 41.389 42.059 0.052 0.000 0.896 92 L HN 0.456 nan 8.230 nan 0.000 0.433 93 K N 0.398 120.736 120.400 -0.103 0.000 2.025 93 K HA -0.242 4.078 4.320 0.000 0.000 0.207 93 K C 2.082 178.593 176.600 -0.149 0.000 1.049 93 K CA 1.581 57.794 56.287 -0.124 0.000 0.933 93 K CB -0.025 32.440 32.500 -0.058 0.000 0.714 93 K HN 0.225 nan 8.250 nan 0.000 0.438 94 E N 0.245 120.385 120.200 -0.100 0.000 2.051 94 E HA -0.221 4.129 4.350 0.000 0.000 0.192 94 E C 2.013 178.560 176.600 -0.088 0.000 0.991 94 E CA 1.185 57.541 56.400 -0.073 0.000 0.799 94 E CB -0.111 29.562 29.700 -0.045 0.000 0.748 94 E HN 0.276 nan 8.360 nan 0.000 0.449 95 L N 0.983 122.129 121.223 -0.129 0.000 2.012 95 L HA -0.205 4.135 4.340 0.000 0.000 0.210 95 L C 2.506 179.251 176.870 -0.209 0.000 1.073 95 L CA 2.159 56.924 54.840 -0.124 0.000 0.748 95 L CB -1.097 40.881 42.059 -0.136 0.000 0.891 95 L HN 0.399 nan 8.230 nan 0.000 0.431 96 c N 0.026 118.279 118.600 -0.579 0.000 2.425 96 c HA -0.117 4.453 4.570 0.000 0.000 0.277 96 c C 2.684 176.596 174.090 -0.297 0.000 1.280 96 c CA 0.995 56.827 56.329 -0.828 0.000 1.744 96 c CB -1.024 40.934 42.510 -0.920 0.000 1.989 96 c HN 0.640 nan 8.230 nan 0.000 0.491 97 E N -0.163 119.933 120.200 -0.174 0.000 2.204 97 E HA -0.121 4.229 4.350 0.000 0.000 0.194 97 E C 2.261 178.850 176.600 -0.018 0.000 0.989 97 E CA 1.241 57.593 56.400 -0.081 0.000 0.824 97 E CB -0.615 29.053 29.700 -0.054 0.000 0.756 97 E HN 0.767 nan 8.360 nan 0.000 0.477 98 c N 1.285 119.919 118.600 0.056 0.000 2.462 98 c HA -0.119 4.451 4.570 0.000 0.000 0.278 98 c C 2.272 176.466 174.090 0.172 0.000 1.253 98 c CA 0.677 57.126 56.329 0.199 0.000 1.713 98 c CB -0.723 42.027 42.510 0.399 0.000 2.049 98 c HN 0.398 nan 8.230 nan 0.000 0.477 99 D N 0.701 121.219 120.400 0.197 0.000 2.104 99 D HA -0.154 4.486 4.640 0.000 0.000 0.194 99 D C 2.068 178.283 176.300 -0.141 0.000 0.994 99 D CA 1.294 55.313 54.000 0.033 0.000 0.830 99 D CB -0.534 40.378 40.800 0.187 0.000 0.959 99 D HN 0.552 nan 8.370 nan 0.000 0.452 100 K N 0.810 121.143 120.400 -0.112 0.000 2.020 100 K HA -0.187 4.133 4.320 0.000 0.000 0.212 100 K C 2.043 178.578 176.600 -0.109 0.000 1.050 100 K CA 1.758 57.976 56.287 -0.115 0.000 0.929 100 K CB -0.203 32.243 32.500 -0.089 0.000 0.714 100 K HN 0.046 nan 8.250 nan 0.000 0.443 101 A N 0.780 123.545 122.820 -0.091 0.000 1.883 101 A HA -0.159 4.162 4.320 0.000 0.000 0.217 101 A C 2.332 179.829 177.584 -0.144 0.000 1.186 101 A CA 1.910 53.896 52.037 -0.086 0.000 0.624 101 A CB -0.969 18.005 19.000 -0.043 0.000 0.822 101 A HN 0.296 nan 8.150 nan 0.000 0.444 102 V N -0.354 119.408 119.914 -0.254 0.000 2.427 102 V HA -0.114 4.006 4.120 0.000 0.000 0.248 102 V C 2.795 178.691 176.094 -0.329 0.000 1.051 102 V CA 2.175 64.260 62.300 -0.359 0.000 1.048 102 V CB -0.744 30.628 31.823 -0.752 0.000 0.666 102 V HN 0.617 nan 8.190 nan 0.000 0.456 103 A N -0.077 122.565 122.820 -0.298 0.000 1.908 103 A HA -0.184 4.136 4.320 0.000 0.000 0.218 103 A C 2.120 179.609 177.584 -0.159 0.000 1.181 103 A CA 2.280 54.174 52.037 -0.238 0.000 0.627 103 A CB -0.609 18.293 19.000 -0.164 0.000 0.818 103 A HN 0.593 nan 8.150 nan 0.000 0.445 104 I N -1.149 119.355 120.570 -0.110 0.000 2.252 104 I HA -0.259 3.911 4.170 0.000 0.000 0.245 104 I C 2.684 178.754 176.117 -0.078 0.000 1.102 104 I CA 1.111 62.373 61.300 -0.062 0.000 1.385 104 I CB -0.390 37.584 38.000 -0.044 0.000 1.064 104 I HN 0.558 nan 8.210 nan 0.000 0.414 105 c N 0.934 119.471 118.600 -0.105 0.000 2.413 105 c HA -0.157 4.413 4.570 0.000 0.000 0.276 105 c C 2.726 176.751 174.090 -0.110 0.000 1.248 105 c CA 0.753 57.026 56.329 -0.094 0.000 1.742 105 c CB -0.856 41.595 42.510 -0.099 0.000 2.017 105 c HN 0.375 nan 8.230 nan 0.000 0.481 106 L N 1.315 122.422 121.223 -0.193 0.000 2.017 106 L HA -0.088 4.252 4.340 0.000 0.000 0.208 106 L C 2.733 179.547 176.870 -0.094 0.000 1.073 106 L CA 1.984 56.685 54.840 -0.233 0.000 0.745 106 L CB -1.670 40.032 42.059 -0.595 0.000 0.894 106 L HN 0.448 nan 8.230 nan 0.000 0.432 107 R N 0.268 120.715 120.500 -0.088 0.000 2.096 107 R HA -0.209 4.131 4.340 0.000 0.000 0.240 107 R C 2.060 178.358 176.300 -0.003 0.000 1.139 107 R CA 1.909 57.995 56.100 -0.024 0.000 0.952 107 R CB -0.142 30.152 30.300 -0.010 0.000 0.854 107 R HN 0.472 nan 8.270 nan 0.000 0.436 108 E N -0.225 119.967 120.200 -0.014 0.000 2.204 108 E HA -0.127 4.223 4.350 0.000 0.000 0.195 108 E C 0.705 177.312 176.600 0.010 0.000 0.990 108 E CA 0.844 57.243 56.400 -0.003 0.000 0.821 108 E CB -0.002 29.691 29.700 -0.012 0.000 0.750 108 E HN 0.444 nan 8.360 nan 0.000 0.477 109 N N 0.345 119.053 118.700 0.015 0.000 2.273 109 N HA 0.105 4.845 4.740 0.000 0.000 0.231 109 N C 1.049 176.610 175.510 0.085 0.000 1.134 109 N CA 0.029 53.102 53.050 0.039 0.000 0.856 109 N CB 0.657 39.159 38.487 0.026 0.000 1.068 109 N HN 0.151 nan 8.380 nan 0.000 0.510 110 L N 0.218 121.490 121.223 0.081 0.000 2.275 110 L HA -0.040 4.300 4.340 0.000 0.000 0.215 110 L C 2.315 179.255 176.870 0.116 0.000 1.119 110 L CA 0.844 55.750 54.840 0.110 0.000 0.790 110 L CB -0.289 41.800 42.059 0.051 0.000 0.919 110 L HN 0.225 nan 8.230 nan 0.000 0.443 111 G N -0.859 107.991 108.800 0.083 0.000 2.448 111 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 111 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 111 G C 1.286 176.242 174.900 0.093 0.000 1.127 111 G CA 1.268 46.412 45.100 0.073 0.000 0.766 111 G HN 0.459 nan 8.290 nan 0.000 0.552 112 T N -3.540 111.083 114.554 0.114 0.000 3.228 112 T HA 0.302 4.652 4.350 0.000 0.000 0.278 112 T C 0.149 174.952 174.700 0.171 0.000 1.014 112 T CA -0.855 61.316 62.100 0.119 0.000 0.904 112 T CB -0.292 68.632 68.868 0.092 0.000 1.110 112 T HN 0.156 nan 8.240 nan 0.000 0.541 113 Y N 2.857 123.208 120.300 0.084 0.000 2.544 113 Y HA 0.371 4.921 4.550 0.000 0.000 0.330 113 Y C 0.084 176.095 175.900 0.185 0.000 1.136 113 Y CA -0.438 57.730 58.100 0.114 0.000 1.417 113 Y CB 0.411 38.886 38.460 0.026 0.000 1.229 113 Y HN 0.188 nan 8.280 nan 0.000 0.532 114 N N 5.618 124.216 118.700 -0.170 0.000 2.564 114 N HA 0.138 4.878 4.740 0.000 0.000 0.248 114 N C 0.140 175.464 175.510 -0.309 0.000 0.986 114 N CA -0.364 52.587 53.050 -0.165 0.000 0.921 114 N CB 1.139 39.502 38.487 -0.206 0.000 1.136 114 N HN 0.676 nan 8.380 nan 0.000 0.509 115 K N 1.373 121.717 120.400 -0.094 0.000 2.281 115 K HA -0.125 4.195 4.320 0.000 0.000 0.203 115 K C 1.333 177.891 176.600 -0.069 0.000 1.046 115 K CA 0.915 57.216 56.287 0.024 0.000 0.938 115 K CB 0.216 32.799 32.500 0.139 0.000 0.737 115 K HN 0.256 nan 8.250 nan 0.000 0.458 116 K N -0.412 119.880 120.400 -0.181 0.000 2.442 116 K HA -0.108 4.213 4.320 0.000 0.000 0.198 116 K C 0.554 177.026 176.600 -0.214 0.000 1.044 116 K CA 1.261 57.424 56.287 -0.207 0.000 0.948 116 K CB 0.034 32.337 32.500 -0.329 0.000 0.762 116 K HN 0.190 nan 8.250 nan 0.000 0.472 117 Y N -0.826 119.283 120.300 -0.319 0.000 2.442 117 Y HA 0.287 4.837 4.550 0.000 0.000 0.250 117 Y C 1.748 177.290 175.900 -0.596 0.000 1.113 117 Y CA -0.359 57.417 58.100 -0.541 0.000 1.273 117 Y CB -0.065 37.717 38.460 -1.130 0.000 1.138 117 Y HN 0.009 nan 8.280 nan 0.000 0.522 118 R N -0.152 120.191 120.500 -0.262 0.000 2.174 118 R HA -0.226 4.114 4.340 0.000 0.000 0.253 118 R C -0.196 175.851 176.300 -0.421 0.000 1.165 118 R CA 1.953 57.943 56.100 -0.184 0.000 0.984 118 R CB -0.220 30.066 30.300 -0.022 0.000 0.873 118 R HN 0.277 nan 8.270 nan 0.000 0.456 119 Y N -0.830 119.496 120.300 0.043 0.000 2.577 119 Y HA 0.185 4.735 4.550 0.000 0.000 0.307 119 Y C -0.710 175.217 175.900 0.045 0.000 0.940 119 Y CA -0.942 57.186 58.100 0.047 0.000 1.132 119 Y CB -0.026 38.451 38.460 0.030 0.000 1.184 119 Y HN 0.120 nan 8.280 nan 0.000 0.611 120 H N 0.911 119.996 119.070 0.024 0.000 3.092 120 H HA 0.012 4.568 4.556 0.000 0.000 0.332 120 H C 0.008 175.342 175.328 0.011 0.000 1.029 120 H CA 0.649 56.721 56.048 0.039 0.000 1.376 120 H CB 0.752 30.486 29.762 -0.047 0.000 1.329 120 H HN 0.389 nan 8.280 nan 0.000 0.598 121 L N 6.521 127.320 121.223 -0.707 0.000 2.401 121 L HA 0.010 4.350 4.340 0.000 0.000 0.283 121 L C 1.335 177.771 176.870 -0.723 0.000 1.151 121 L CA -0.001 54.422 54.840 -0.696 0.000 0.942 121 L CB 0.059 41.486 42.059 -1.054 0.000 1.283 121 L HN 0.817 nan 8.230 nan 0.000 0.442 122 K N 1.977 122.200 120.400 -0.296 0.000 2.173 122 K HA -0.139 4.181 4.320 0.000 0.000 0.207 122 K C -1.413 175.147 176.600 -0.066 0.000 1.046 122 K CA 0.695 56.949 56.287 -0.055 0.000 0.929 122 K CB -1.038 31.471 32.500 0.016 0.000 0.720 122 K HN 0.448 nan 8.250 nan 0.000 0.453 126 c N 2.678 121.448 118.600 0.283 0.000 2.637 126 c HA 0.335 4.905 4.570 0.000 0.000 0.418 126 c C 0.896 175.059 174.090 0.122 0.000 1.319 126 c CA -0.080 56.368 56.329 0.199 0.000 1.949 126 c CB 0.337 42.945 42.510 0.162 0.000 2.639 126 c HN 0.183 nan 8.230 nan 0.000 0.594 130 A N 2.307 125.183 122.820 0.093 0.000 2.337 130 A HA 0.527 4.847 4.320 0.000 0.000 0.329 130 A C -0.927 176.748 177.584 0.152 0.000 1.146 130 A CA -0.649 51.481 52.037 0.155 0.000 0.800 130 A CB 0.814 19.986 19.000 0.287 0.000 1.220 130 A HN 0.678 nan 8.150 nan 0.000 0.472 131 D N 1.913 122.406 120.400 0.155 0.000 2.378 131 D HA 0.351 4.991 4.640 0.000 0.000 0.238 131 D C -2.004 174.404 176.300 0.180 0.000 1.180 131 D CA -0.382 53.696 54.000 0.131 0.000 0.895 131 D CB -0.046 40.810 40.800 0.094 0.000 1.192 131 D HN 0.278 nan 8.370 nan 0.000 0.438 132 P HA 0.093 nan 4.420 nan 0.000 0.271 132 P C -0.067 177.292 177.300 0.098 0.000 1.244 132 P CA -0.423 62.721 63.100 0.074 0.000 0.793 132 P CB 0.546 32.273 31.700 0.045 0.000 0.984 133 c N 0.000 118.617 118.600 0.028 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.338 56.329 0.015 0.000 1.963 133 c CB 0.000 42.467 42.510 -0.072 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568