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_A 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 0.000 174.696 174.600 0.159 0.000 1.055 1 S CA 0.000 58.286 58.200 0.143 0.000 1.107 1 S CB 0.000 63.303 63.200 0.171 0.000 0.593 2 L N 0.363 121.674 121.223 0.148 0.000 2.265 2 L HA 0.211 4.551 4.340 -0.000 0.000 0.215 2 L C 2.011 178.854 176.870 -0.044 0.000 1.117 2 L CA 1.634 56.498 54.840 0.040 0.000 0.782 2 L CB -1.345 40.679 42.059 -0.058 0.000 0.914 2 L HN 0.681 nan 8.230 nan 0.000 0.441 3 F N -0.169 119.764 119.950 -0.029 0.000 2.128 3 F HA -0.143 4.384 4.527 0.000 0.000 0.295 3 F C 2.399 178.164 175.800 -0.059 0.000 1.100 3 F CA 1.080 59.051 58.000 -0.048 0.000 1.260 3 F CB -0.450 38.510 39.000 -0.066 0.000 1.009 3 F HN 0.037 nan 8.300 nan 0.000 0.476 4 E N 0.295 120.538 120.200 0.071 0.000 2.017 4 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 4 E C 2.041 178.647 176.600 0.010 0.000 0.997 4 E CA 1.011 57.402 56.400 -0.016 0.000 0.804 4 E CB -0.890 28.466 29.700 -0.573 0.000 0.757 4 E HN 0.180 nan 8.360 nan 0.000 0.448 5 L N 0.745 122.001 121.223 0.055 0.000 1.978 5 L HA -0.172 4.168 4.340 -0.000 0.000 0.218 5 L C 2.160 178.999 176.870 -0.052 0.000 1.075 5 L CA 2.636 57.500 54.840 0.039 0.000 0.767 5 L CB -1.227 40.917 42.059 0.140 0.000 0.890 5 L HN 0.234 nan 8.230 nan 0.000 0.434 6 G N -1.126 107.649 108.800 -0.043 0.000 2.476 6 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.218 6 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.218 6 G C 1.753 176.601 174.900 -0.087 0.000 1.164 6 G CA 1.056 46.110 45.100 -0.077 0.000 0.768 6 G HN 0.482 nan 8.290 nan 0.000 0.560 7 K N -0.483 119.884 120.400 -0.055 0.000 2.097 7 K HA 0.083 4.403 4.320 -0.000 0.000 0.205 7 K C 2.629 179.138 176.600 -0.152 0.000 1.050 7 K CA 0.935 57.182 56.287 -0.066 0.000 0.938 7 K CB -0.190 32.325 32.500 0.026 0.000 0.718 7 K HN 0.312 nan 8.250 nan 0.000 0.442 8 M N 0.056 119.554 119.600 -0.170 0.000 2.132 8 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 8 M C 1.863 178.004 176.300 -0.265 0.000 1.065 8 M CA 1.248 56.377 55.300 -0.286 0.000 1.122 8 M CB -0.195 32.217 32.600 -0.315 0.000 1.365 8 M HN 0.100 nan 8.290 nan 0.000 0.411 9 I N 0.232 120.666 120.570 -0.227 0.000 2.208 9 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 9 I C 2.228 178.235 176.117 -0.183 0.000 1.097 9 I CA 1.206 62.359 61.300 -0.245 0.000 1.363 9 I CB -0.804 37.044 38.000 -0.253 0.000 1.051 9 I HN 0.231 nan 8.210 nan 0.000 0.413 10 L N 0.127 121.256 121.223 -0.156 0.000 2.046 10 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 10 L C 2.417 179.192 176.870 -0.158 0.000 1.077 10 L CA 1.835 56.601 54.840 -0.124 0.000 0.747 10 L CB -0.765 41.226 42.059 -0.113 0.000 0.896 10 L HN 0.313 nan 8.230 nan 0.000 0.432 11 Q N -0.919 118.707 119.800 -0.290 0.000 2.079 11 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 11 Q C 2.071 177.970 176.000 -0.168 0.000 0.974 11 Q CA 1.503 57.042 55.803 -0.441 0.000 0.840 11 Q CB -0.094 27.916 28.738 -1.214 0.000 0.898 11 Q HN 0.532 nan 8.270 nan 0.000 0.430 12 E N 0.359 120.473 120.200 -0.143 0.000 2.051 12 E HA -0.050 4.300 4.350 -0.000 0.000 0.189 12 E C 1.335 177.930 176.600 -0.009 0.000 0.979 12 E CA 1.207 57.608 56.400 0.000 0.000 0.803 12 E CB -0.125 29.543 29.700 -0.053 0.000 0.761 12 E HN 0.400 nan 8.360 nan 0.000 0.451 16 K N 0.589 120.975 120.400 -0.025 0.000 2.090 16 K HA 0.387 4.707 4.320 -0.000 0.000 0.249 16 K C -0.303 176.288 176.600 -0.014 0.000 0.995 16 K CA -0.729 55.532 56.287 -0.042 0.000 0.914 16 K CB 1.287 33.737 32.500 -0.084 0.000 1.057 16 K HN 0.114 nan 8.250 nan 0.000 0.462 17 N N 1.723 120.401 118.700 -0.036 0.000 2.431 17 N HA 0.021 4.761 4.740 -0.000 0.000 0.265 17 N C -2.047 173.476 175.510 0.021 0.000 1.184 17 N CA -1.328 51.709 53.050 -0.022 0.000 0.943 17 N CB 0.845 39.312 38.487 -0.034 0.000 1.080 17 N HN 0.222 nan 8.380 nan 0.000 0.477 18 P HA -0.225 nan 4.420 nan 0.000 0.213 18 P C 0.730 178.090 177.300 0.101 0.000 1.170 18 P CA 1.609 64.771 63.100 0.103 0.000 0.902 18 P CB 0.073 31.775 31.700 0.003 0.000 0.789 19 A N -0.403 122.431 122.820 0.024 0.000 1.908 19 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 19 A C 2.298 179.878 177.584 -0.006 0.000 1.181 19 A CA 2.149 54.190 52.037 0.007 0.000 0.627 19 A CB -1.306 17.683 19.000 -0.020 0.000 0.818 19 A HN 0.137 nan 8.150 nan 0.000 0.445 20 K N -0.588 119.800 120.400 -0.020 0.000 2.057 20 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 20 K C 1.824 178.389 176.600 -0.059 0.000 1.050 20 K CA 1.675 57.940 56.287 -0.037 0.000 0.935 20 K CB -0.096 32.381 32.500 -0.038 0.000 0.715 20 K HN 0.444 nan 8.250 nan 0.000 0.439 21 S N -1.014 114.597 115.700 -0.148 0.000 2.503 21 S HA 0.077 4.547 4.470 -0.000 0.000 0.215 21 S C 0.370 174.653 174.600 -0.528 0.000 1.003 21 S CA 0.045 58.031 58.200 -0.357 0.000 0.910 21 S CB 0.250 62.929 63.200 -0.868 0.000 0.790 21 S HN 0.352 nan 8.310 nan 0.000 0.514 22 Y N -0.301 120.020 120.300 0.035 0.000 2.610 22 Y HA 0.365 4.915 4.550 0.000 0.000 0.254 22 Y C 2.069 177.972 175.900 0.006 0.000 1.110 22 Y CA -0.449 57.659 58.100 0.014 0.000 1.238 22 Y CB -0.257 38.162 38.460 -0.069 0.000 1.322 22 Y HN 0.214 nan 8.280 nan 0.000 0.547 23 G N 1.142 109.992 108.800 0.083 0.000 2.402 23 G HA2 0.113 4.073 3.960 -0.000 0.000 0.216 23 G HA3 0.113 4.073 3.960 -0.000 0.000 0.216 23 G C 0.603 175.465 174.900 -0.063 0.000 1.162 23 G CA 0.816 45.928 45.100 0.020 0.000 0.777 23 G HN 0.298 nan 8.290 nan 0.000 0.539 24 A N -0.989 121.700 122.820 -0.218 0.000 2.545 24 A HA 0.651 4.971 4.320 -0.000 0.000 0.300 24 A C -1.735 175.484 177.584 -0.608 0.000 1.252 24 A CA -0.505 51.083 52.037 -0.749 0.000 0.753 24 A CB 0.653 19.011 19.000 -1.071 0.000 1.144 24 A HN 0.355 nan 8.150 nan 0.000 0.457 25 Y N 1.582 121.676 120.300 -0.344 0.000 2.442 25 Y HA 0.484 5.034 4.550 -0.000 0.000 0.330 25 Y C 0.843 176.828 175.900 0.142 0.000 1.100 25 Y CA 0.384 58.450 58.100 -0.057 0.000 1.034 25 Y CB 1.491 39.940 38.460 -0.018 0.000 1.285 25 Y HN 1.613 nan 8.280 nan 0.000 0.440 26 G N 2.610 111.342 108.800 -0.112 0.000 2.685 26 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.329 26 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.329 26 G C 0.801 175.759 174.900 0.098 0.000 1.271 26 G CA 0.957 46.038 45.100 -0.031 0.000 1.003 26 G HN 1.008 nan 8.290 nan 0.000 0.549 27 c N 0.446 119.074 118.600 0.047 0.000 3.403 27 c HA 0.399 4.969 4.570 -0.000 0.000 0.317 27 c C 1.912 176.052 174.090 0.083 0.000 1.346 27 c CA 0.510 56.853 56.329 0.024 0.000 1.743 27 c CB -0.564 41.918 42.510 -0.047 0.000 2.308 27 c HN 0.635 nan 8.230 nan 0.000 0.675 28 N N -0.595 118.189 118.700 0.139 0.000 2.211 28 N HA 0.079 4.819 4.740 -0.000 0.000 0.216 28 N C -0.285 175.316 175.510 0.151 0.000 1.240 28 N CA 0.234 53.361 53.050 0.127 0.000 0.895 28 N CB 0.405 38.981 38.487 0.149 0.000 1.102 28 N HN 0.315 nan 8.380 nan 0.000 0.498 29 c N 2.423 121.154 118.600 0.218 0.000 2.289 29 c HA 0.726 5.296 4.570 -0.000 0.000 0.340 29 c C 1.193 175.402 174.090 0.197 0.000 1.152 29 c CA -0.274 56.187 56.329 0.220 0.000 1.650 29 c CB -0.657 42.044 42.510 0.319 0.000 2.203 29 c HN 0.559 nan 8.230 nan 0.000 0.511 30 G N 1.680 110.571 108.800 0.151 0.000 2.352 30 G HA2 0.251 4.211 3.960 -0.000 0.000 0.283 30 G HA3 0.251 4.211 3.960 -0.000 0.000 0.283 30 G C -0.198 174.775 174.900 0.120 0.000 1.308 30 G CA 0.104 45.281 45.100 0.129 0.000 0.892 30 G HN 1.092 nan 8.290 nan 0.000 0.504 31 V N -1.755 118.230 119.914 0.119 0.000 3.271 31 V HA 0.526 4.646 4.120 -0.000 0.000 0.327 31 V C 0.872 177.025 176.094 0.098 0.000 1.389 31 V CA 0.116 62.476 62.300 0.099 0.000 1.156 31 V CB 0.355 32.227 31.823 0.083 0.000 1.103 31 V HN 0.427 nan 8.190 nan 0.000 0.453 32 L N 2.513 123.807 121.223 0.119 0.000 2.791 32 L HA 0.780 5.120 4.340 -0.000 0.000 0.239 32 L C 1.329 178.226 176.870 0.046 0.000 1.203 32 L CA 0.557 55.450 54.840 0.089 0.000 1.002 32 L CB -0.549 41.575 42.059 0.108 0.000 1.295 32 L HN 0.688 nan 8.230 nan 0.000 0.504 33 G N 0.607 109.428 108.800 0.036 0.000 2.693 33 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.226 33 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.226 33 G C 0.001 174.890 174.900 -0.018 0.000 1.354 33 G CA -0.223 44.876 45.100 -0.002 0.000 0.873 33 G HN 0.378 nan 8.290 nan 0.000 0.562 34 R N 0.437 120.901 120.500 -0.060 0.000 2.608 34 R HA 0.865 5.205 4.340 -0.000 0.000 0.255 34 R C 0.417 176.697 176.300 -0.032 0.000 1.086 34 R CA -0.002 56.052 56.100 -0.077 0.000 1.125 34 R CB 1.035 31.196 30.300 -0.232 0.000 1.193 34 R HN 2.284 nan 8.270 nan 0.000 0.553 35 G N 0.055 108.875 108.800 0.032 0.000 2.506 35 G HA2 0.257 4.217 3.960 -0.000 0.000 0.292 35 G HA3 0.257 4.217 3.960 -0.000 0.000 0.292 35 G C -1.648 173.303 174.900 0.084 0.000 1.425 35 G CA -0.991 44.113 45.100 0.006 0.000 0.788 35 G HN 0.422 nan 8.290 nan 0.000 0.490 36 K N 1.260 121.656 120.400 -0.007 0.000 2.419 36 K HA 0.393 4.713 4.320 -0.000 0.000 0.282 36 K C -2.200 174.366 176.600 -0.057 0.000 1.056 36 K CA -1.434 54.836 56.287 -0.027 0.000 1.035 36 K CB 0.222 32.682 32.500 -0.066 0.000 0.921 36 K HN 0.117 nan 8.250 nan 0.000 0.472 37 P HA -0.110 nan 4.420 nan 0.000 0.259 37 P C -0.102 177.109 177.300 -0.148 0.000 1.163 37 P CA 0.164 63.207 63.100 -0.094 0.000 0.760 37 P CB 0.554 32.161 31.700 -0.154 0.000 0.762 38 K N 2.262 122.527 120.400 -0.226 0.000 2.062 38 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 38 K C 0.724 177.100 176.600 -0.373 0.000 1.051 38 K CA 1.640 57.681 56.287 -0.410 0.000 0.941 38 K CB -0.310 31.699 32.500 -0.820 0.000 0.719 38 K HN 0.672 nan 8.250 nan 0.000 0.440 39 D N -3.627 116.600 120.400 -0.288 0.000 2.725 39 D HA 0.204 4.844 4.640 -0.000 0.000 0.292 39 D C 0.417 176.686 176.300 -0.052 0.000 1.288 39 D CA -0.018 53.892 54.000 -0.150 0.000 0.784 39 D CB 0.294 41.007 40.800 -0.145 0.000 1.308 39 D HN -0.120 nan 8.370 nan 0.000 0.429 40 A N -0.047 122.767 122.820 -0.009 0.000 1.997 40 A HA -0.183 4.137 4.320 -0.000 0.000 0.221 40 A C 1.895 179.497 177.584 0.029 0.000 1.172 40 A CA 2.757 54.798 52.037 0.007 0.000 0.645 40 A CB -1.236 17.779 19.000 0.025 0.000 0.813 40 A HN 0.636 nan 8.150 nan 0.000 0.454 41 T N -0.628 113.966 114.554 0.067 0.000 2.777 41 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 41 T C 1.746 176.494 174.700 0.079 0.000 1.040 41 T CA 1.442 63.580 62.100 0.064 0.000 1.141 41 T CB -0.349 68.517 68.868 -0.003 0.000 0.868 41 T HN 0.536 nan 8.240 nan 0.000 0.444 42 D N 0.799 121.280 120.400 0.135 0.000 2.117 42 D HA -0.034 4.606 4.640 -0.000 0.000 0.197 42 D C 2.357 178.712 176.300 0.090 0.000 0.987 42 D CA 0.941 55.023 54.000 0.137 0.000 0.829 42 D CB -0.137 40.679 40.800 0.026 0.000 0.961 42 D HN 0.194 nan 8.370 nan 0.000 0.460 43 R N -0.540 119.976 120.500 0.027 0.000 2.127 43 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 43 R C 2.513 178.853 176.300 0.065 0.000 1.134 43 R CA 1.163 57.266 56.100 0.005 0.000 0.975 43 R CB -0.299 29.958 30.300 -0.071 0.000 0.865 43 R HN 0.276 nan 8.270 nan 0.000 0.447 44 c N -0.741 117.880 118.600 0.035 0.000 2.413 44 c HA -0.177 4.393 4.570 -0.000 0.000 0.276 44 c C 2.811 176.923 174.090 0.036 0.000 1.236 44 c CA 0.492 56.826 56.329 0.008 0.000 1.735 44 c CB -0.875 41.602 42.510 -0.055 0.000 2.031 44 c HN 0.651 nan 8.230 nan 0.000 0.474 45 c N -0.823 117.809 118.600 0.053 0.000 2.435 45 c HA -0.110 4.460 4.570 -0.000 0.000 0.279 45 c C 2.502 176.659 174.090 0.112 0.000 1.321 45 c CA 0.903 57.279 56.329 0.079 0.000 1.752 45 c CB -1.676 40.894 42.510 0.099 0.000 1.959 45 c HN 0.713 nan 8.230 nan 0.000 0.500 46 Y N 2.002 122.303 120.300 0.002 0.000 2.070 46 Y HA -0.220 4.330 4.550 -0.000 0.000 0.280 46 Y C 2.376 178.260 175.900 -0.026 0.000 1.148 46 Y CA 2.013 60.104 58.100 -0.015 0.000 1.125 46 Y CB -0.693 37.756 38.460 -0.019 0.000 0.975 46 Y HN 0.121 nan 8.280 nan 0.000 0.492 47 V N 0.793 120.908 119.914 0.336 0.000 2.490 47 V HA -0.338 3.782 4.120 -0.000 0.000 0.250 47 V C 2.484 178.604 176.094 0.043 0.000 1.061 47 V CA 2.316 64.733 62.300 0.196 0.000 1.064 47 V CB -1.051 30.859 31.823 0.146 0.000 0.670 47 V HN 0.638 nan 8.190 nan 0.000 0.461 48 H N 0.613 119.614 119.070 -0.115 0.000 2.321 48 H HA -0.169 4.387 4.556 -0.000 0.000 0.300 48 H C 2.417 177.491 175.328 -0.423 0.000 1.087 48 H CA 1.886 57.771 56.048 -0.271 0.000 1.319 48 H CB 0.222 29.799 29.762 -0.308 0.000 1.379 48 H HN 0.367 nan 8.280 nan 0.000 0.501 49 K N -0.231 119.924 120.400 -0.408 0.000 2.148 49 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 49 K C 2.445 178.885 176.600 -0.266 0.000 1.050 49 K CA 1.162 57.189 56.287 -0.432 0.000 0.942 49 K CB 0.064 32.395 32.500 -0.282 0.000 0.724 49 K HN 0.306 nan 8.250 nan 0.000 0.446 50 c N -0.129 118.331 118.600 -0.234 0.000 2.450 50 c HA -0.083 4.487 4.570 -0.000 0.000 0.279 50 c C 2.881 176.934 174.090 -0.061 0.000 1.335 50 c CA -0.020 56.222 56.329 -0.144 0.000 1.749 50 c CB -0.766 41.675 42.510 -0.115 0.000 1.963 50 c HN 0.657 nan 8.230 nan 0.000 0.501 51 c N -0.065 118.493 118.600 -0.069 0.000 2.425 51 c HA -0.122 4.448 4.570 -0.000 0.000 0.277 51 c C 2.612 176.763 174.090 0.102 0.000 1.280 51 c CA 1.003 57.336 56.329 0.007 0.000 1.744 51 c CB -1.432 41.086 42.510 0.014 0.000 1.989 51 c HN 0.639 nan 8.230 nan 0.000 0.491 52 Y N 1.528 121.731 120.300 -0.161 0.000 2.133 52 Y HA 0.042 4.592 4.550 -0.000 0.000 0.287 52 Y C 1.947 177.787 175.900 -0.100 0.000 1.134 52 Y CA 0.854 58.863 58.100 -0.151 0.000 1.133 52 Y CB -1.145 37.187 38.460 -0.213 0.000 0.987 52 Y HN 0.309 nan 8.280 nan 0.000 0.502 58 L N 3.315 124.536 121.223 -0.003 0.000 2.482 58 L HA 0.267 4.607 4.340 -0.000 0.000 0.273 58 L C 0.020 176.874 176.870 -0.026 0.000 1.228 58 L CA 1.344 56.170 54.840 -0.023 0.000 0.827 58 L CB 1.140 43.166 42.059 -0.056 0.000 1.099 58 L HN 0.419 nan 8.230 nan 0.000 0.494 59 T N -0.846 113.691 114.554 -0.028 0.000 2.965 59 T HA 0.634 4.984 4.350 -0.000 0.000 0.306 59 T C 0.378 175.063 174.700 -0.024 0.000 0.991 59 T CA -0.198 61.889 62.100 -0.023 0.000 1.001 59 T CB 1.391 70.250 68.868 -0.015 0.000 0.984 59 T HN 1.022 nan 8.240 nan 0.000 0.446 60 G N 1.763 110.548 108.800 -0.025 0.000 2.659 60 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.212 60 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.212 60 G C 0.719 175.602 174.900 -0.027 0.000 1.226 60 G CA 0.242 45.329 45.100 -0.022 0.000 0.739 60 G HN 1.696 nan 8.290 nan 0.000 0.528 68 P HA -0.117 nan 4.420 nan 0.000 0.222 68 P C 1.137 178.311 177.300 -0.211 0.000 1.147 68 P CA 0.709 63.545 63.100 -0.439 0.000 0.790 68 P CB 0.747 31.732 31.700 -1.190 0.000 0.780 69 K N 0.214 120.552 120.400 -0.103 0.000 2.137 69 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 69 K C 2.002 178.635 176.600 0.055 0.000 1.052 69 K CA 0.966 57.258 56.287 0.010 0.000 0.961 69 K CB 0.165 32.678 32.500 0.020 0.000 0.741 69 K HN -0.047 nan 8.250 nan 0.000 0.452 70 K N -0.116 120.305 120.400 0.036 0.000 2.399 70 K HA 0.066 4.386 4.320 -0.000 0.000 0.196 70 K C -0.551 176.076 176.600 0.045 0.000 1.103 70 K CA -0.157 56.164 56.287 0.057 0.000 0.986 70 K CB 0.606 33.127 32.500 0.035 0.000 0.952 70 K HN 0.034 nan 8.250 nan 0.000 0.541 71 D N 2.638 123.061 120.400 0.038 0.000 2.472 71 D HA -0.016 4.624 4.640 -0.000 0.000 0.248 71 D C -0.020 176.331 176.300 0.084 0.000 1.174 71 D CA 0.668 54.700 54.000 0.054 0.000 0.883 71 D CB 0.523 41.354 40.800 0.052 0.000 1.149 71 D HN -0.149 nan 8.370 nan 0.000 0.488 72 R N 2.497 123.018 120.500 0.034 0.000 2.368 72 R HA 0.383 4.723 4.340 -0.000 0.000 0.302 72 R C -0.194 176.137 176.300 0.052 0.000 1.002 72 R CA -0.625 55.453 56.100 -0.037 0.000 0.929 72 R CB 0.592 30.830 30.300 -0.103 0.000 1.073 72 R HN 0.491 nan 8.270 nan 0.000 0.464 73 Y N -2.214 118.124 120.300 0.063 0.000 2.665 73 Y HA 0.688 5.238 4.550 -0.000 0.000 0.336 73 Y C -0.518 175.445 175.900 0.106 0.000 1.085 73 Y CA -1.274 56.869 58.100 0.073 0.000 1.096 73 Y CB 1.094 39.602 38.460 0.081 0.000 1.301 73 Y HN 0.302 nan 8.280 nan 0.000 0.493 74 S N 0.779 116.716 115.700 0.394 0.000 2.593 74 S HA 0.719 5.189 4.470 -0.000 0.000 0.297 74 S C -1.703 173.165 174.600 0.447 0.000 1.112 74 S CA -0.664 57.692 58.200 0.260 0.000 1.043 74 S CB 1.063 64.336 63.200 0.123 0.000 1.054 74 S HN 0.809 nan 8.310 nan 0.000 0.516 75 Y N -1.143 119.275 120.300 0.195 0.000 2.565 75 Y HA 0.710 5.260 4.550 -0.000 0.000 0.330 75 Y C -0.843 175.152 175.900 0.159 0.000 1.150 75 Y CA -0.933 57.286 58.100 0.198 0.000 1.055 75 Y CB 0.577 39.206 38.460 0.281 0.000 1.337 75 Y HN 0.503 nan 8.280 nan 0.000 0.457 76 S N 2.671 118.523 115.700 0.254 0.000 2.608 76 S HA 0.337 4.807 4.470 -0.000 0.000 0.291 76 S C -0.794 174.048 174.600 0.402 0.000 1.146 76 S CA -0.554 57.743 58.200 0.162 0.000 1.043 76 S CB 0.861 64.136 63.200 0.125 0.000 1.037 76 S HN 0.974 nan 8.310 nan 0.000 0.520 77 W N 4.438 125.776 121.300 0.064 0.000 2.818 77 W HA 0.293 4.953 4.660 -0.000 0.000 0.403 77 W C 0.164 176.722 176.519 0.064 0.000 0.991 77 W CA -0.613 56.805 57.345 0.120 0.000 1.925 77 W CB 0.074 29.595 29.460 0.101 0.000 1.166 77 W HN 0.605 nan 8.180 nan 0.000 0.605 78 K N 2.106 122.506 120.400 -0.000 0.000 2.489 78 K HA -0.119 4.201 4.320 -0.000 0.000 0.278 78 K C 0.279 176.722 176.600 -0.261 0.000 1.000 78 K CA 1.069 57.283 56.287 -0.120 0.000 1.012 78 K CB 0.316 32.792 32.500 -0.041 0.000 0.903 78 K HN 0.110 nan 8.250 nan 0.000 0.485 79 D N 3.250 123.477 120.400 -0.289 0.000 2.837 79 D HA -0.182 4.458 4.640 -0.000 0.000 0.230 79 D C -0.755 175.245 176.300 -0.500 0.000 1.152 79 D CA 1.248 55.070 54.000 -0.297 0.000 0.736 79 D CB -0.892 39.799 40.800 -0.182 0.000 1.084 79 D HN 0.810 nan 8.370 nan 0.000 0.429 80 K N -1.230 118.598 120.400 -0.953 0.000 3.156 80 K HA -0.238 4.082 4.320 -0.000 0.000 0.266 80 K C -0.282 175.511 176.600 -1.345 0.000 0.966 80 K CA 1.452 56.693 56.287 -1.744 0.000 0.719 80 K CB -2.033 29.968 32.500 -0.832 0.000 1.333 80 K HN 0.590 nan 8.250 nan 0.000 0.468 81 T N -2.291 111.747 114.554 -0.861 0.000 2.952 81 T HA 0.605 4.955 4.350 -0.000 0.000 0.305 81 T C -0.074 174.738 174.700 0.187 0.000 1.064 81 T CA -1.045 60.958 62.100 -0.161 0.000 1.008 81 T CB 1.502 70.309 68.868 -0.101 0.000 1.078 81 T HN 0.119 nan 8.240 nan 0.000 0.459 82 I N 2.478 123.289 120.570 0.402 0.000 2.436 82 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 82 I C -0.167 176.098 176.117 0.247 0.000 1.083 82 I CA -0.285 61.263 61.300 0.413 0.000 1.372 82 I CB 0.907 39.019 38.000 0.186 0.000 1.408 82 I HN 0.456 nan 8.210 nan 0.000 0.516 83 V N 6.745 126.836 119.914 0.296 0.000 2.313 83 V HA 0.180 4.300 4.120 -0.000 0.000 0.278 83 V C -0.038 176.197 176.094 0.235 0.000 1.017 83 V CA -0.732 61.684 62.300 0.193 0.000 0.823 83 V CB 0.976 32.886 31.823 0.146 0.000 1.010 83 V HN 0.814 nan 8.190 nan 0.000 0.443 84 c N 4.995 123.694 118.600 0.164 0.000 2.633 84 c HA 0.383 4.953 4.570 -0.000 0.000 0.415 84 c C 1.579 175.757 174.090 0.147 0.000 1.393 84 c CA -0.141 56.285 56.329 0.162 0.000 1.700 84 c CB -0.558 41.977 42.510 0.040 0.000 2.541 84 c HN 1.033 nan 8.230 nan 0.000 0.603 85 G N 2.797 111.715 108.800 0.197 0.000 2.614 85 G HA2 0.093 4.053 3.960 -0.000 0.000 0.239 85 G HA3 0.093 4.053 3.960 -0.000 0.000 0.239 85 G C 0.940 175.891 174.900 0.086 0.000 1.240 85 G CA -0.095 45.089 45.100 0.139 0.000 0.842 85 G HN 0.847 nan 8.290 nan 0.000 0.584 86 E N 0.935 121.173 120.200 0.063 0.000 2.048 86 E HA -0.214 4.136 4.350 -0.000 0.000 0.202 86 E C 1.489 178.110 176.600 0.036 0.000 1.021 86 E CA 1.376 57.800 56.400 0.040 0.000 0.825 86 E CB -0.174 29.546 29.700 0.033 0.000 0.756 86 E HN 0.672 nan 8.360 nan 0.000 0.454 87 N N 0.483 119.212 118.700 0.047 0.000 1.175 87 N HA -0.262 4.478 4.740 -0.000 0.000 0.114 87 N C 0.242 175.766 175.510 0.024 0.000 0.804 87 N CA 1.964 55.041 53.050 0.045 0.000 0.858 87 N CB -1.355 37.162 38.487 0.050 0.000 1.032 87 N HN 0.380 nan 8.380 nan 0.000 0.617 91 c N 0.395 118.980 118.600 -0.026 0.000 2.413 91 c HA -0.074 4.496 4.570 -0.000 0.000 0.278 91 c C 2.399 176.452 174.090 -0.060 0.000 1.224 91 c CA 1.090 57.396 56.329 -0.038 0.000 1.732 91 c CB -1.296 41.195 42.510 -0.031 0.000 2.050 91 c HN 0.240 nan 8.230 nan 0.000 0.463 92 L N 0.698 121.894 121.223 -0.046 0.000 2.042 92 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 92 L C 2.647 179.416 176.870 -0.168 0.000 1.076 92 L CA 2.039 56.839 54.840 -0.067 0.000 0.749 92 L CB -0.781 41.289 42.059 0.018 0.000 0.893 92 L HN 0.349 nan 8.230 nan 0.000 0.432 93 K N 0.698 121.037 120.400 -0.102 0.000 2.057 93 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 93 K C 1.963 178.483 176.600 -0.132 0.000 1.049 93 K CA 1.652 57.875 56.287 -0.107 0.000 0.931 93 K CB -0.156 32.317 32.500 -0.045 0.000 0.714 93 K HN 0.276 nan 8.250 nan 0.000 0.440 94 E N -0.436 119.707 120.200 -0.096 0.000 2.106 94 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 94 E C 1.858 178.405 176.600 -0.088 0.000 0.984 94 E CA 0.899 57.258 56.400 -0.069 0.000 0.806 94 E CB -0.119 29.557 29.700 -0.039 0.000 0.750 94 E HN 0.258 nan 8.360 nan 0.000 0.458 95 L N 0.845 121.979 121.223 -0.149 0.000 2.017 95 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 95 L C 2.495 179.197 176.870 -0.280 0.000 1.073 95 L CA 1.968 56.712 54.840 -0.159 0.000 0.745 95 L CB -1.054 40.891 42.059 -0.190 0.000 0.894 95 L HN 0.375 nan 8.230 nan 0.000 0.432 96 c N 0.095 118.286 118.600 -0.682 0.000 2.413 96 c HA -0.144 4.426 4.570 -0.000 0.000 0.276 96 c C 2.719 176.653 174.090 -0.261 0.000 1.248 96 c CA 1.114 56.934 56.329 -0.847 0.000 1.742 96 c CB -0.978 41.032 42.510 -0.834 0.000 2.017 96 c HN 0.637 nan 8.230 nan 0.000 0.481 97 E N -0.064 120.040 120.200 -0.160 0.000 2.153 97 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 97 E C 2.296 178.891 176.600 -0.009 0.000 0.988 97 E CA 1.449 57.812 56.400 -0.062 0.000 0.811 97 E CB -0.796 28.880 29.700 -0.039 0.000 0.746 97 E HN 0.777 nan 8.360 nan 0.000 0.466 98 c N 1.384 120.010 118.600 0.043 0.000 2.432 98 c HA -0.136 4.434 4.570 -0.000 0.000 0.277 98 c C 2.250 176.455 174.090 0.192 0.000 1.249 98 c CA 0.788 57.214 56.329 0.161 0.000 1.725 98 c CB -0.730 41.964 42.510 0.307 0.000 2.028 98 c HN 0.411 nan 8.230 nan 0.000 0.477 99 D N 0.458 120.970 120.400 0.186 0.000 2.117 99 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 99 D C 2.115 178.358 176.300 -0.095 0.000 0.982 99 D CA 1.050 55.094 54.000 0.072 0.000 0.828 99 D CB -0.535 40.392 40.800 0.211 0.000 0.967 99 D HN 0.562 nan 8.370 nan 0.000 0.464 100 K N 1.064 121.417 120.400 -0.079 0.000 2.009 100 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 100 K C 2.063 178.611 176.600 -0.087 0.000 1.049 100 K CA 1.558 57.785 56.287 -0.101 0.000 0.929 100 K CB -0.126 32.334 32.500 -0.067 0.000 0.714 100 K HN 0.010 nan 8.250 nan 0.000 0.440 101 A N 0.844 123.628 122.820 -0.060 0.000 1.908 101 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 101 A C 2.293 179.815 177.584 -0.104 0.000 1.181 101 A CA 1.906 53.911 52.037 -0.053 0.000 0.627 101 A CB -0.848 18.143 19.000 -0.016 0.000 0.818 101 A HN 0.290 nan 8.150 nan 0.000 0.445 102 V N -0.613 119.192 119.914 -0.182 0.000 2.488 102 V HA -0.029 4.091 4.120 -0.000 0.000 0.246 102 V C 2.779 178.685 176.094 -0.313 0.000 1.046 102 V CA 1.873 63.995 62.300 -0.296 0.000 1.053 102 V CB -0.588 30.864 31.823 -0.618 0.000 0.679 102 V HN 0.611 nan 8.190 nan 0.000 0.458 103 A N 0.174 122.819 122.820 -0.292 0.000 1.883 103 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 103 A C 2.116 179.584 177.584 -0.193 0.000 1.186 103 A CA 2.256 54.128 52.037 -0.275 0.000 0.624 103 A CB -0.603 18.261 19.000 -0.226 0.000 0.822 103 A HN 0.561 nan 8.150 nan 0.000 0.444 104 I N -0.929 119.567 120.570 -0.123 0.000 2.142 104 I HA -0.324 3.846 4.170 -0.000 0.000 0.240 104 I C 2.751 178.823 176.117 -0.075 0.000 1.078 104 I CA 1.465 62.726 61.300 -0.066 0.000 1.343 104 I CB -0.584 37.397 38.000 -0.032 0.000 1.046 104 I HN 0.573 nan 8.210 nan 0.000 0.405 105 c N 1.018 119.564 118.600 -0.089 0.000 2.398 105 c HA -0.193 4.377 4.570 -0.000 0.000 0.276 105 c C 2.769 176.806 174.090 -0.089 0.000 1.222 105 c CA 0.860 57.144 56.329 -0.074 0.000 1.746 105 c CB -0.981 41.484 42.510 -0.074 0.000 2.039 105 c HN 0.398 nan 8.230 nan 0.000 0.470 106 L N 1.354 122.473 121.223 -0.173 0.000 1.990 106 L HA -0.142 4.198 4.340 -0.000 0.000 0.213 106 L C 2.784 179.594 176.870 -0.101 0.000 1.072 106 L CA 2.252 56.958 54.840 -0.223 0.000 0.755 106 L CB -1.284 40.428 42.059 -0.579 0.000 0.889 106 L HN 0.436 nan 8.230 nan 0.000 0.432 107 R N 0.029 120.466 120.500 -0.104 0.000 2.082 107 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 107 R C 2.077 178.375 176.300 -0.003 0.000 1.136 107 R CA 1.968 58.045 56.100 -0.038 0.000 0.935 107 R CB -0.316 29.968 30.300 -0.027 0.000 0.842 107 R HN 0.463 nan 8.270 nan 0.000 0.430 108 E N -0.176 120.019 120.200 -0.009 0.000 2.273 108 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 108 E C 0.910 177.523 176.600 0.022 0.000 1.002 108 E CA 0.904 57.308 56.400 0.006 0.000 0.828 108 E CB -0.030 29.669 29.700 -0.002 0.000 0.747 108 E HN 0.443 nan 8.360 nan 0.000 0.491 109 N N 0.060 118.780 118.700 0.032 0.000 2.214 109 N HA 0.096 4.836 4.740 -0.000 0.000 0.214 109 N C 1.250 176.831 175.510 0.117 0.000 1.132 109 N CA 0.010 53.099 53.050 0.065 0.000 0.856 109 N CB 0.557 39.079 38.487 0.059 0.000 1.020 109 N HN 0.162 nan 8.380 nan 0.000 0.509 110 L N 0.355 121.639 121.223 0.102 0.000 2.187 110 L HA -0.111 4.229 4.340 -0.000 0.000 0.213 110 L C 2.412 179.367 176.870 0.142 0.000 1.100 110 L CA 1.205 56.120 54.840 0.123 0.000 0.765 110 L CB -0.561 41.525 42.059 0.046 0.000 0.904 110 L HN 0.206 nan 8.230 nan 0.000 0.437 111 G N -0.544 108.317 108.800 0.103 0.000 2.442 111 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 111 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 111 G C 1.500 176.471 174.900 0.119 0.000 1.141 111 G CA 1.401 46.556 45.100 0.093 0.000 0.763 111 G HN 0.476 nan 8.290 nan 0.000 0.554 112 T N -3.583 111.054 114.554 0.138 0.000 3.092 112 T HA 0.244 4.594 4.350 -0.000 0.000 0.258 112 T C 0.622 175.447 174.700 0.208 0.000 1.031 112 T CA -0.771 61.416 62.100 0.145 0.000 0.925 112 T CB -0.252 68.682 68.868 0.110 0.000 1.036 112 T HN 0.177 nan 8.240 nan 0.000 0.544 113 Y N 3.119 123.494 120.300 0.125 0.000 2.805 113 Y HA 0.243 4.793 4.550 -0.000 0.000 0.331 113 Y C 0.101 176.145 175.900 0.239 0.000 1.241 113 Y CA -0.120 58.082 58.100 0.171 0.000 1.546 113 Y CB 0.226 38.721 38.460 0.058 0.000 1.248 113 Y HN 0.171 nan 8.280 nan 0.000 0.559 114 N N 6.116 124.766 118.700 -0.083 0.000 2.524 114 N HA 0.137 4.877 4.740 -0.000 0.000 0.261 114 N C 0.149 175.539 175.510 -0.200 0.000 0.998 114 N CA -0.409 52.625 53.050 -0.027 0.000 0.915 114 N CB 1.155 39.687 38.487 0.075 0.000 1.187 114 N HN 0.778 nan 8.380 nan 0.000 0.507 115 K N 1.631 121.992 120.400 -0.064 0.000 2.218 115 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 115 K C 1.106 177.626 176.600 -0.133 0.000 1.046 115 K CA 1.232 57.522 56.287 0.004 0.000 0.933 115 K CB 0.277 32.844 32.500 0.113 0.000 0.728 115 K HN 0.455 nan 8.250 nan 0.000 0.454 116 K N -0.203 120.054 120.400 -0.239 0.000 2.360 116 K HA -0.139 4.181 4.320 -0.000 0.000 0.201 116 K C 1.027 177.369 176.600 -0.430 0.000 1.046 116 K CA 1.020 57.111 56.287 -0.325 0.000 0.945 116 K CB -0.001 32.252 32.500 -0.411 0.000 0.750 116 K HN 0.217 nan 8.250 nan 0.000 0.464 117 Y N 0.699 120.756 120.300 -0.404 0.000 2.466 117 Y HA 0.097 4.647 4.550 0.000 0.000 0.272 117 Y C 0.406 176.000 175.900 -0.510 0.000 1.169 117 Y CA -0.141 57.626 58.100 -0.555 0.000 1.285 117 Y CB 0.062 37.930 38.460 -0.986 0.000 1.078 117 Y HN -0.167 nan 8.280 nan 0.000 0.523 118 R N 0.867 121.223 120.500 -0.240 0.000 2.543 118 R HA 0.268 4.608 4.340 -0.000 0.000 0.277 118 R C -1.047 175.202 176.300 -0.086 0.000 1.074 118 R CA -0.184 55.829 56.100 -0.145 0.000 1.076 118 R CB 0.421 30.696 30.300 -0.042 0.000 0.993 118 R HN 0.162 nan 8.270 nan 0.000 0.459 119 Y N -1.231 118.976 120.300 -0.155 0.000 2.615 119 Y HA 0.333 4.883 4.550 -0.000 0.000 0.341 119 Y C 0.624 176.348 175.900 -0.294 0.000 1.089 119 Y CA -1.106 56.767 58.100 -0.379 0.000 1.049 119 Y CB 0.728 38.933 38.460 -0.425 0.000 1.296 119 Y HN 0.548 nan 8.280 nan 0.000 0.470 120 H N 1.597 120.845 119.070 0.297 0.000 2.320 120 H HA 0.311 4.867 4.556 -0.000 0.000 0.309 120 H C -0.413 175.104 175.328 0.314 0.000 1.057 120 H CA 0.600 56.766 56.048 0.196 0.000 1.374 120 H CB 0.047 29.880 29.762 0.118 0.000 1.421 120 H HN 0.478 nan 8.280 nan 0.000 0.532 121 L N 0.724 122.072 121.223 0.208 0.000 2.365 121 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 121 L C 0.041 176.738 176.870 -0.288 0.000 1.000 121 L CA -1.147 53.768 54.840 0.125 0.000 0.819 121 L CB 2.444 44.595 42.059 0.153 0.000 1.284 121 L HN -0.074 nan 8.230 nan 0.000 0.418 122 K N 2.450 122.448 120.400 -0.669 0.000 2.472 122 K HA 0.191 4.511 4.320 -0.000 0.000 0.280 122 K C -2.151 174.113 176.600 -0.560 0.000 1.028 122 K CA -0.898 54.571 56.287 -1.363 0.000 1.045 122 K CB 0.523 32.502 32.500 -0.869 0.000 0.902 122 K HN 0.388 nan 8.250 nan 0.000 0.478 126 c N 4.426 122.393 118.600 -1.054 0.000 2.529 126 c HA 0.700 5.270 4.570 -0.000 0.000 0.329 126 c C 0.165 173.631 174.090 -1.039 0.000 1.194 126 c CA -0.717 55.106 56.329 -0.845 0.000 1.779 126 c CB 1.611 43.880 42.510 -0.402 0.000 2.322 126 c HN 0.979 nan 8.230 nan 0.000 0.500 130 A N 1.149 124.001 122.820 0.052 0.000 2.304 130 A HA 0.584 4.904 4.320 -0.000 0.000 0.323 130 A C -0.898 176.786 177.584 0.167 0.000 1.195 130 A CA -0.594 51.547 52.037 0.173 0.000 0.826 130 A CB 0.454 19.580 19.000 0.210 0.000 1.184 130 A HN 0.676 nan 8.150 nan 0.000 0.496 131 D N 3.501 124.031 120.400 0.216 0.000 2.583 131 D HA 0.108 4.748 4.640 -0.000 0.000 0.232 131 D C -1.863 174.528 176.300 0.151 0.000 1.128 131 D CA -0.065 54.030 54.000 0.157 0.000 0.859 131 D CB 0.463 41.349 40.800 0.143 0.000 1.169 131 D HN 0.335 nan 8.370 nan 0.000 0.481 132 P HA -0.132 nan 4.420 nan 0.000 0.257 132 P C 0.420 177.752 177.300 0.054 0.000 1.162 132 P CA -0.209 62.914 63.100 0.039 0.000 0.762 132 P CB 0.061 31.779 31.700 0.029 0.000 0.753 133 c N 0.000 118.605 118.600 0.009 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 42.472 42.510 -0.063 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568