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 2wul_1_C DATA FIRST_RESID 40 DATA SEQUENCE GSAEQLDALV KKDKVVVFLK GTPEQPQCGF SNAVVQILRL HGVRDYAAYN DATA SEQUENCE VLDDPELRQG IKDYSNWPTI PQVYLNGEFV GGCDILLQMH QNGDLVEELK DATA SEQUENCE KLGIHSALL 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 40 G HA2 0.000 nan 3.960 nan 0.000 0.244 40 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 40 G C 0.000 174.849 174.900 -0.086 0.000 0.946 40 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 41 S N 1.042 116.696 115.700 -0.077 0.000 2.560 41 S HA 0.428 4.898 4.470 0.001 0.000 0.276 41 S C 1.918 176.460 174.600 -0.097 0.000 1.350 41 S CA 0.979 59.138 58.200 -0.068 0.000 1.024 41 S CB 1.147 64.314 63.200 -0.055 0.000 0.864 41 S HN 1.398 nan 8.310 nan 0.000 0.536 42 A N 3.467 126.258 122.820 -0.049 0.000 1.873 42 A HA 0.095 4.415 4.320 0.001 0.000 0.215 42 A C 2.338 179.887 177.584 -0.059 0.000 1.186 42 A CA 1.788 53.816 52.037 -0.015 0.000 0.616 42 A CB -1.835 17.210 19.000 0.074 0.000 0.823 42 A HN 1.161 nan 8.150 nan 0.000 0.442 43 E N -1.398 118.778 120.200 -0.039 0.000 2.110 43 E HA -0.141 4.210 4.350 0.001 0.000 0.193 43 E C 2.231 178.775 176.600 -0.092 0.000 0.988 43 E CA 2.274 58.649 56.400 -0.041 0.000 0.804 43 E CB -1.427 28.261 29.700 -0.021 0.000 0.745 43 E HN 0.927 nan 8.360 nan 0.000 0.458 44 Q N 0.040 119.772 119.800 -0.113 0.000 2.119 44 Q HA 0.195 4.536 4.340 0.001 0.000 0.201 44 Q C 2.427 178.300 176.000 -0.212 0.000 0.972 44 Q CA 1.403 57.126 55.803 -0.134 0.000 0.847 44 Q CB -0.598 28.071 28.738 -0.114 0.000 0.903 44 Q HN 0.667 nan 8.270 nan 0.000 0.433 45 L N -0.022 121.009 121.223 -0.321 0.000 2.179 45 L HA -0.059 4.282 4.340 0.001 0.000 0.208 45 L C 2.384 178.896 176.870 -0.597 0.000 1.096 45 L CA 1.302 55.833 54.840 -0.514 0.000 0.779 45 L CB -0.145 41.451 42.059 -0.772 0.000 0.922 45 L HN 0.438 nan 8.230 nan 0.000 0.443 46 D N 0.147 120.250 120.400 -0.496 0.000 2.104 46 D HA -0.202 4.439 4.640 0.001 0.000 0.194 46 D C 2.182 178.419 176.300 -0.106 0.000 0.994 46 D CA 1.451 55.327 54.000 -0.208 0.000 0.830 46 D CB 0.148 40.948 40.800 0.000 0.000 0.959 46 D HN 0.269 nan 8.370 nan 0.000 0.452 47 A N 0.288 123.044 122.820 -0.107 0.000 1.865 47 A HA -0.158 4.163 4.320 0.001 0.000 0.217 47 A C 2.412 179.952 177.584 -0.072 0.000 1.191 47 A CA 1.238 53.235 52.037 -0.067 0.000 0.623 47 A CB -1.020 17.942 19.000 -0.063 0.000 0.826 47 A HN 0.341 nan 8.150 nan 0.000 0.444 48 L N 0.018 121.163 121.223 -0.130 0.000 2.021 48 L HA -0.241 4.100 4.340 0.001 0.000 0.215 48 L C 2.729 179.563 176.870 -0.060 0.000 1.074 48 L CA 2.175 56.936 54.840 -0.131 0.000 0.760 48 L CB -0.795 41.099 42.059 -0.274 0.000 0.889 48 L HN 0.530 nan 8.230 nan 0.000 0.433 49 V N -3.420 116.436 119.914 -0.095 0.000 2.667 49 V HA -0.163 3.957 4.120 0.001 0.000 0.252 49 V C 2.118 178.239 176.094 0.045 0.000 1.065 49 V CA 1.291 63.560 62.300 -0.051 0.000 1.083 49 V CB -0.581 31.128 31.823 -0.189 0.000 0.692 49 V HN 0.380 nan 8.190 nan 0.000 0.468 50 K N 0.470 120.891 120.400 0.035 0.000 2.305 50 K HA 0.052 4.372 4.320 0.001 0.000 0.199 50 K C 2.186 178.813 176.600 0.045 0.000 1.047 50 K CA 0.627 56.948 56.287 0.056 0.000 0.976 50 K CB -0.138 32.394 32.500 0.052 0.000 0.765 50 K HN 0.454 nan 8.250 nan 0.000 0.474 51 K N 0.978 121.398 120.400 0.034 0.000 2.113 51 K HA -0.123 4.198 4.320 0.001 0.000 0.208 51 K C -0.109 176.518 176.600 0.046 0.000 1.047 51 K CA 1.318 57.627 56.287 0.037 0.000 0.928 51 K CB 0.254 32.779 32.500 0.041 0.000 0.716 51 K HN 0.106 nan 8.250 nan 0.000 0.446 52 D N -1.935 118.500 120.400 0.058 0.000 2.581 52 D HA 0.043 4.684 4.640 0.001 0.000 0.232 52 D C 0.270 176.612 176.300 0.069 0.000 1.143 52 D CA -0.336 53.699 54.000 0.059 0.000 0.881 52 D CB 2.301 43.136 40.800 0.060 0.000 1.500 52 D HN -0.256 nan 8.370 nan 0.000 0.458 53 K N -0.330 120.108 120.400 0.063 0.000 2.025 53 K HA 0.055 4.376 4.320 0.001 0.000 0.207 53 K C 0.868 177.510 176.600 0.070 0.000 1.049 53 K CA 0.627 56.951 56.287 0.061 0.000 0.933 53 K CB -0.039 32.489 32.500 0.047 0.000 0.714 53 K HN 0.342 nan 8.250 nan 0.000 0.438 54 V N 1.489 121.449 119.914 0.078 0.000 2.407 54 V HA 0.455 4.576 4.120 0.001 0.000 0.291 54 V C -0.855 175.304 176.094 0.108 0.000 1.018 54 V CA -0.795 61.546 62.300 0.069 0.000 0.842 54 V CB 1.688 33.525 31.823 0.024 0.000 0.996 54 V HN 0.055 nan 8.190 nan 0.000 0.426 55 V N 5.729 125.715 119.914 0.121 0.000 2.577 55 V HA 0.652 4.772 4.120 0.001 0.000 0.303 55 V C -0.375 175.786 176.094 0.111 0.000 1.042 55 V CA -0.690 61.667 62.300 0.096 0.000 0.872 55 V CB 2.191 34.061 31.823 0.079 0.000 0.998 55 V HN 0.738 nan 8.190 nan 0.000 0.423 56 V N 1.508 121.425 119.914 0.005 0.000 2.680 56 V HA 0.763 4.884 4.120 0.001 0.000 0.309 56 V C -1.189 174.841 176.094 -0.107 0.000 1.052 56 V CA -0.736 61.603 62.300 0.066 0.000 0.908 56 V CB 1.931 33.800 31.823 0.076 0.000 1.001 56 V HN 0.542 nan 8.190 nan 0.000 0.431 57 F N 4.361 124.481 119.950 0.284 0.000 2.426 57 F HA 0.807 5.335 4.527 0.001 0.000 0.348 57 F C 0.015 175.947 175.800 0.219 0.000 1.124 57 F CA -0.519 57.638 58.000 0.262 0.000 1.008 57 F CB 1.668 40.822 39.000 0.256 0.000 1.139 57 F HN 0.391 nan 8.300 nan 0.000 0.452 58 L N 2.426 123.837 121.223 0.314 0.000 2.309 58 L HA 0.563 4.904 4.340 0.001 0.000 0.261 58 L C -0.575 176.420 176.870 0.208 0.000 1.021 58 L CA -1.306 53.674 54.840 0.234 0.000 0.823 58 L CB 2.116 44.275 42.059 0.167 0.000 1.366 58 L HN 0.393 nan 8.230 nan 0.000 0.423 59 K N 1.131 121.637 120.400 0.177 0.000 2.267 59 K HA 0.574 4.894 4.320 0.001 0.000 0.282 59 K C 0.212 176.875 176.600 0.106 0.000 1.078 59 K CA 0.155 56.525 56.287 0.138 0.000 0.903 59 K CB 1.118 33.698 32.500 0.133 0.000 1.111 59 K HN 0.816 nan 8.250 nan 0.000 0.475 60 G N 1.747 110.601 108.800 0.090 0.000 2.587 60 G HA2 -0.233 3.728 3.960 0.001 0.000 0.212 60 G HA3 -0.233 3.728 3.960 0.001 0.000 0.212 60 G C -0.417 174.519 174.900 0.060 0.000 1.327 60 G CA -0.428 44.712 45.100 0.065 0.000 0.898 60 G HN 0.647 nan 8.290 nan 0.000 0.551 61 T N -2.400 112.178 114.554 0.040 0.000 2.907 61 T HA 0.755 5.105 4.350 0.001 0.000 0.290 61 T C -1.857 172.860 174.700 0.029 0.000 1.066 61 T CA -0.794 61.318 62.100 0.020 0.000 1.012 61 T CB 2.554 71.418 68.868 -0.006 0.000 1.184 61 T HN 0.334 nan 8.240 nan 0.000 0.522 62 P HA -0.060 nan 4.420 nan 0.000 0.216 62 P C 1.028 178.343 177.300 0.025 0.000 1.150 62 P CA 1.174 64.302 63.100 0.047 0.000 0.837 62 P CB 0.064 31.776 31.700 0.020 0.000 0.786 63 E N -0.744 119.455 120.200 -0.002 0.000 2.072 63 E HA -0.106 4.245 4.350 0.001 0.000 0.191 63 E C 0.653 177.257 176.600 0.006 0.000 0.985 63 E CA 1.042 57.441 56.400 -0.003 0.000 0.801 63 E CB -0.368 29.323 29.700 -0.016 0.000 0.750 63 E HN 0.377 nan 8.360 nan 0.000 0.452 64 Q N 0.208 120.014 119.800 0.009 0.000 3.090 64 Q HA 0.289 4.629 4.340 0.001 0.000 0.241 64 Q C -2.599 173.414 176.000 0.022 0.000 0.958 64 Q CA -1.795 54.015 55.803 0.012 0.000 0.715 64 Q CB 1.929 30.672 28.738 0.008 0.000 1.298 64 Q HN 0.042 nan 8.270 nan 0.000 0.468 65 P HA 0.081 nan 4.420 nan 0.000 0.277 65 P C 0.003 177.320 177.300 0.027 0.000 1.240 65 P CA -0.262 62.860 63.100 0.037 0.000 0.798 65 P CB 0.958 32.684 31.700 0.042 0.000 0.979 66 Q N -0.316 119.506 119.800 0.036 0.000 2.194 66 Q HA 0.224 4.564 4.340 0.001 0.000 0.214 66 Q C -0.314 175.695 176.000 0.016 0.000 0.838 66 Q CA 0.220 56.039 55.803 0.026 0.000 0.972 66 Q CB 0.423 29.184 28.738 0.038 0.000 1.131 66 Q HN 0.424 nan 8.270 nan 0.000 0.498 67 C N -1.422 117.886 119.300 0.012 0.000 2.931 67 C HA 0.571 5.031 4.460 0.001 0.000 0.370 67 C C 1.859 176.813 174.990 -0.059 0.000 1.071 67 C CA -0.182 58.822 59.018 -0.023 0.000 1.266 67 C CB 1.076 28.846 27.740 0.050 0.000 1.691 67 C HN 0.568 nan 8.230 nan 0.000 0.511 68 G N 2.654 111.339 108.800 -0.191 0.000 2.469 68 G HA2 -0.149 3.811 3.960 0.001 0.000 0.219 68 G HA3 -0.149 3.811 3.960 0.001 0.000 0.219 68 G C 0.962 175.796 174.900 -0.109 0.000 1.150 68 G CA 1.593 46.566 45.100 -0.211 0.000 0.763 68 G HN 0.742 nan 8.290 nan 0.000 0.561 69 F N 1.581 121.562 119.950 0.051 0.000 2.102 69 F HA -0.011 4.516 4.527 0.000 0.000 0.298 69 F C 3.089 178.932 175.800 0.072 0.000 1.105 69 F CA 1.145 59.184 58.000 0.065 0.000 1.239 69 F CB -1.002 38.048 39.000 0.083 0.000 0.991 69 F HN 0.077 nan 8.300 nan 0.000 0.474 70 S N -0.006 115.857 115.700 0.270 0.000 2.370 70 S HA -0.266 4.205 4.470 0.001 0.000 0.226 70 S C 1.905 176.577 174.600 0.121 0.000 1.033 70 S CA 1.619 59.929 58.200 0.184 0.000 1.011 70 S CB -0.656 62.642 63.200 0.163 0.000 0.852 70 S HN 0.412 nan 8.310 nan 0.000 0.457 71 N N 1.565 120.315 118.700 0.083 0.000 2.120 71 N HA -0.062 4.678 4.740 0.001 0.000 0.188 71 N C 1.627 177.164 175.510 0.045 0.000 1.024 71 N CA 1.404 54.484 53.050 0.050 0.000 0.852 71 N CB -0.444 38.054 38.487 0.018 0.000 1.003 71 N HN 0.335 nan 8.380 nan 0.000 0.424 72 A N -0.116 122.740 122.820 0.061 0.000 1.908 72 A HA -0.115 4.206 4.320 0.001 0.000 0.218 72 A C 2.405 179.999 177.584 0.016 0.000 1.181 72 A CA 1.695 53.758 52.037 0.042 0.000 0.627 72 A CB -0.948 18.102 19.000 0.083 0.000 0.818 72 A HN 0.190 nan 8.150 nan 0.000 0.445 73 V N -0.512 119.425 119.914 0.038 0.000 2.295 73 V HA -0.237 3.884 4.120 0.001 0.000 0.246 73 V C 2.577 178.655 176.094 -0.028 0.000 1.049 73 V CA 1.994 64.293 62.300 -0.002 0.000 1.024 73 V CB -0.782 31.056 31.823 0.025 0.000 0.648 73 V HN 0.377 nan 8.190 nan 0.000 0.447 74 V N -0.282 119.644 119.914 0.020 0.000 2.332 74 V HA -0.285 3.835 4.120 0.001 0.000 0.248 74 V C 2.614 178.725 176.094 0.028 0.000 1.055 74 V CA 1.875 64.204 62.300 0.048 0.000 1.038 74 V CB -0.651 31.224 31.823 0.088 0.000 0.651 74 V HN 0.549 nan 8.190 nan 0.000 0.450 75 Q N -0.622 119.182 119.800 0.006 0.000 2.083 75 Q HA -0.041 4.299 4.340 0.001 0.000 0.198 75 Q C 2.237 178.216 176.000 -0.035 0.000 0.969 75 Q CA 1.598 57.395 55.803 -0.010 0.000 0.838 75 Q CB -0.382 28.342 28.738 -0.024 0.000 0.900 75 Q HN 0.595 nan 8.270 nan 0.000 0.436 76 I N 0.721 121.249 120.570 -0.069 0.000 2.127 76 I HA -0.314 3.856 4.170 0.001 0.000 0.241 76 I C 2.317 178.480 176.117 0.077 0.000 1.075 76 I CA 1.111 62.370 61.300 -0.068 0.000 1.334 76 I CB -0.447 37.492 38.000 -0.101 0.000 1.040 76 I HN 0.128 nan 8.210 nan 0.000 0.405 77 L N 0.508 121.718 121.223 -0.023 0.000 2.081 77 L HA -0.297 4.044 4.340 0.001 0.000 0.212 77 L C 3.274 180.181 176.870 0.061 0.000 1.080 77 L CA 1.876 56.684 54.840 -0.054 0.000 0.754 77 L CB -1.009 40.855 42.059 -0.324 0.000 0.893 77 L HN 0.296 nan 8.230 nan 0.000 0.433 78 R N 0.451 120.990 120.500 0.065 0.000 2.081 78 R HA -0.100 4.241 4.340 0.001 0.000 0.235 78 R C 1.992 178.330 176.300 0.063 0.000 1.131 78 R CA 1.701 57.847 56.100 0.077 0.000 0.960 78 R CB -1.545 28.790 30.300 0.057 0.000 0.856 78 R HN 0.345 nan 8.270 nan 0.000 0.436 79 L N -0.285 120.966 121.223 0.046 0.000 2.046 79 L HA -0.144 4.197 4.340 0.001 0.000 0.208 79 L C 2.409 179.248 176.870 -0.052 0.000 1.077 79 L CA 1.230 56.066 54.840 -0.007 0.000 0.747 79 L CB -0.396 41.643 42.059 -0.034 0.000 0.896 79 L HN 0.547 nan 8.230 nan 0.000 0.432 80 H N -0.260 118.843 119.070 0.054 0.000 2.556 80 H HA 0.053 4.610 4.556 0.001 0.000 0.268 80 H C 1.505 176.858 175.328 0.040 0.000 0.996 80 H CA 0.798 56.870 56.048 0.039 0.000 1.157 80 H CB 0.233 30.009 29.762 0.024 0.000 1.355 80 H HN 0.503 nan 8.280 nan 0.000 0.597 81 G N 1.133 110.016 108.800 0.137 0.000 2.147 81 G HA2 -0.280 3.680 3.960 0.001 0.000 0.244 81 G HA3 -0.280 3.680 3.960 0.001 0.000 0.244 81 G C 0.268 175.244 174.900 0.126 0.000 1.005 81 G CA 0.332 45.499 45.100 0.113 0.000 0.713 81 G HN 0.236 nan 8.290 nan 0.000 0.515 82 V N 0.801 120.798 119.914 0.138 0.000 2.364 82 V HA 0.234 4.355 4.120 0.001 0.000 0.252 82 V C 1.702 177.951 176.094 0.259 0.000 1.075 82 V CA 0.488 62.881 62.300 0.154 0.000 1.033 82 V CB 0.680 32.547 31.823 0.073 0.000 1.116 82 V HN 0.463 nan 8.190 nan 0.000 0.488 83 R N 2.106 122.714 120.500 0.180 0.000 2.254 83 R HA 0.109 4.450 4.340 0.001 0.000 0.195 83 R C 0.882 177.206 176.300 0.041 0.000 0.957 83 R CA 0.832 57.002 56.100 0.116 0.000 1.024 83 R CB 0.428 30.759 30.300 0.052 0.000 0.952 83 R HN 0.803 nan 8.270 nan 0.000 0.484 84 D N 0.442 120.905 120.400 0.105 0.000 2.460 84 D HA 0.288 4.929 4.640 0.001 0.000 0.268 84 D C -0.860 175.507 176.300 0.112 0.000 1.153 84 D CA -0.529 53.489 54.000 0.031 0.000 0.929 84 D CB 0.099 40.918 40.800 0.032 0.000 1.015 84 D HN 0.244 nan 8.370 nan 0.000 0.502 85 Y N -1.624 118.647 120.300 -0.048 0.000 2.588 85 Y HA 0.783 5.334 4.550 0.001 0.000 0.343 85 Y C -0.146 175.681 175.900 -0.122 0.000 1.065 85 Y CA -2.040 56.021 58.100 -0.064 0.000 1.038 85 Y CB 1.273 39.702 38.460 -0.051 0.000 1.297 85 Y HN 0.383 nan 8.280 nan 0.000 0.467 86 A N 1.634 124.456 122.820 0.003 0.000 2.328 86 A HA 0.809 5.130 4.320 0.001 0.000 0.284 86 A C -0.481 176.930 177.584 -0.289 0.000 1.160 86 A CA -0.056 51.830 52.037 -0.252 0.000 0.818 86 A CB -0.325 18.555 19.000 -0.200 0.000 1.087 86 A HN 1.428 nan 8.150 nan 0.000 0.504 87 A N 2.520 125.016 122.820 -0.540 0.000 2.330 87 A HA 0.707 5.027 4.320 0.001 0.000 0.313 87 A C -1.355 175.842 177.584 -0.644 0.000 1.124 87 A CA -0.370 51.434 52.037 -0.388 0.000 0.774 87 A CB 0.572 19.479 19.000 -0.155 0.000 1.198 87 A HN 0.731 nan 8.150 nan 0.000 0.465 88 Y N 1.407 121.605 120.300 -0.169 0.000 2.364 88 Y HA 0.432 4.982 4.550 0.001 0.000 0.340 88 Y C 0.348 176.279 175.900 0.052 0.000 0.975 88 Y CA -0.984 57.067 58.100 -0.082 0.000 1.089 88 Y CB 1.809 40.189 38.460 -0.134 0.000 1.192 88 Y HN 0.705 nan 8.280 nan 0.000 0.454 89 N N 2.169 120.992 118.700 0.205 0.000 2.420 89 N HA 0.131 4.872 4.740 0.001 0.000 0.249 89 N C 0.587 176.208 175.510 0.186 0.000 1.033 89 N CA -0.288 52.861 53.050 0.166 0.000 0.944 89 N CB 1.450 39.997 38.487 0.100 0.000 1.113 89 N HN 0.602 nan 8.380 nan 0.000 0.502 90 V N 2.870 122.905 119.914 0.201 0.000 3.041 90 V HA -0.025 4.095 4.120 0.001 0.000 0.260 90 V C 1.780 177.944 176.094 0.117 0.000 1.105 90 V CA 1.022 63.426 62.300 0.173 0.000 1.125 90 V CB -0.706 31.228 31.823 0.185 0.000 0.730 90 V HN 0.555 nan 8.190 nan 0.000 0.479 91 L N 0.122 121.409 121.223 0.106 0.000 2.191 91 L HA -0.078 4.263 4.340 0.001 0.000 0.212 91 L C 2.242 179.152 176.870 0.066 0.000 1.103 91 L CA 1.569 56.456 54.840 0.078 0.000 0.769 91 L CB -0.760 41.341 42.059 0.070 0.000 0.908 91 L HN 0.307 nan 8.230 nan 0.000 0.438 92 D N -0.620 119.825 120.400 0.074 0.000 2.277 92 D HA -0.059 4.581 4.640 0.001 0.000 0.208 92 D C 0.301 176.634 176.300 0.055 0.000 0.962 92 D CA 1.041 55.078 54.000 0.062 0.000 0.865 92 D CB 0.112 40.954 40.800 0.069 0.000 0.939 92 D HN 0.159 nan 8.370 nan 0.000 0.510 93 D N -1.718 118.718 120.400 0.061 0.000 2.478 93 D HA 0.176 4.816 4.640 0.001 0.000 0.240 93 D C -2.154 174.172 176.300 0.042 0.000 1.364 93 D CA -1.787 52.241 54.000 0.047 0.000 0.987 93 D CB 1.986 42.815 40.800 0.047 0.000 1.328 93 D HN -0.257 nan 8.370 nan 0.000 0.584 94 P HA -0.091 nan 4.420 nan 0.000 0.218 94 P C 1.147 178.457 177.300 0.016 0.000 1.149 94 P CA 0.672 63.788 63.100 0.027 0.000 0.817 94 P CB 0.473 32.186 31.700 0.021 0.000 0.785 95 E N -0.723 119.483 120.200 0.010 0.000 2.150 95 E HA -0.136 4.214 4.350 0.001 0.000 0.193 95 E C 1.971 178.563 176.600 -0.014 0.000 0.985 95 E CA 0.775 57.172 56.400 -0.004 0.000 0.814 95 E CB -1.307 28.389 29.700 -0.008 0.000 0.752 95 E HN 0.205 nan 8.360 nan 0.000 0.466 96 L N 0.882 122.104 121.223 -0.003 0.000 2.044 96 L HA 0.020 4.361 4.340 0.001 0.000 0.205 96 L C 2.473 179.335 176.870 -0.013 0.000 1.075 96 L CA 2.011 56.844 54.840 -0.012 0.000 0.747 96 L CB -0.539 41.545 42.059 0.042 0.000 0.903 96 L HN 0.042 nan 8.230 nan 0.000 0.435 97 R N -0.785 119.732 120.500 0.028 0.000 2.115 97 R HA -0.291 4.050 4.340 0.001 0.000 0.239 97 R C 2.395 178.699 176.300 0.007 0.000 1.133 97 R CA 2.333 58.456 56.100 0.038 0.000 0.935 97 R CB -0.450 29.882 30.300 0.052 0.000 0.853 97 R HN 0.462 nan 8.270 nan 0.000 0.433 98 Q N -0.320 119.480 119.800 -0.001 0.000 2.119 98 Q HA -0.041 4.299 4.340 0.001 0.000 0.201 98 Q C 1.858 177.842 176.000 -0.027 0.000 0.972 98 Q CA 2.081 57.878 55.803 -0.010 0.000 0.847 98 Q CB -0.683 28.051 28.738 -0.006 0.000 0.903 98 Q HN 0.509 nan 8.270 nan 0.000 0.433 99 G N 0.404 109.178 108.800 -0.044 0.000 2.418 99 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 99 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 99 G C 1.386 176.230 174.900 -0.092 0.000 1.158 99 G CA 0.793 45.855 45.100 -0.063 0.000 0.771 99 G HN 0.426 nan 8.290 nan 0.000 0.545 100 I N 0.804 121.269 120.570 -0.175 0.000 2.394 100 I HA -0.007 4.163 4.170 0.001 0.000 0.251 100 I C 2.558 178.624 176.117 -0.085 0.000 1.136 100 I CA 1.102 62.240 61.300 -0.270 0.000 1.425 100 I CB -0.229 37.393 38.000 -0.630 0.000 1.079 100 I HN 0.083 nan 8.210 nan 0.000 0.425 101 K N 0.197 120.573 120.400 -0.041 0.000 2.032 101 K HA -0.184 4.137 4.320 0.001 0.000 0.209 101 K C 1.737 178.328 176.600 -0.015 0.000 1.048 101 K CA 1.791 58.073 56.287 -0.008 0.000 0.927 101 K CB -0.317 32.179 32.500 -0.007 0.000 0.712 101 K HN 0.322 nan 8.250 nan 0.000 0.441 102 D N -0.216 120.180 120.400 -0.006 0.000 2.144 102 D HA -0.153 4.488 4.640 0.001 0.000 0.200 102 D C 1.734 178.042 176.300 0.013 0.000 0.978 102 D CA 0.944 54.943 54.000 -0.001 0.000 0.833 102 D CB -0.195 40.608 40.800 0.005 0.000 0.961 102 D HN 0.199 nan 8.370 nan 0.000 0.470 103 Y N 1.817 122.060 120.300 -0.096 0.000 2.184 103 Y HA -0.182 4.369 4.550 0.001 0.000 0.290 103 Y C 2.333 178.184 175.900 -0.081 0.000 1.129 103 Y CA 1.953 59.999 58.100 -0.089 0.000 1.144 103 Y CB -0.181 38.203 38.460 -0.128 0.000 0.995 103 Y HN -0.036 nan 8.280 nan 0.000 0.513 104 S N -0.848 114.765 115.700 -0.146 0.000 2.501 104 S HA 0.024 4.495 4.470 0.001 0.000 0.220 104 S C 0.934 175.356 174.600 -0.298 0.000 0.997 104 S CA 0.559 58.547 58.200 -0.355 0.000 0.919 104 S CB -0.348 62.526 63.200 -0.543 0.000 0.778 104 S HN 0.604 nan 8.310 nan 0.000 0.523 105 N N 0.391 119.003 118.700 -0.146 0.000 2.747 105 N HA -0.152 4.589 4.740 0.001 0.000 0.249 105 N C -0.969 174.555 175.510 0.024 0.000 1.107 105 N CA 0.866 53.878 53.050 -0.063 0.000 0.707 105 N CB -1.743 36.708 38.487 -0.059 0.000 1.054 105 N HN 0.819 nan 8.380 nan 0.000 0.555 106 W N 0.692 121.842 121.300 -0.250 0.000 2.600 106 W HA 0.445 5.106 4.660 0.001 0.000 0.325 106 W C -2.120 174.334 176.519 -0.109 0.000 1.034 106 W CA -1.730 55.498 57.345 -0.196 0.000 1.226 106 W CB 1.719 30.953 29.460 -0.376 0.000 1.379 106 W HN -0.044 nan 8.180 nan 0.000 0.466 107 P HA -0.002 nan 4.420 nan 0.000 0.245 107 P C 0.468 177.660 177.300 -0.180 0.000 1.206 107 P CA 0.906 63.857 63.100 -0.248 0.000 0.781 107 P CB 0.633 32.154 31.700 -0.298 0.000 0.994 108 T N -2.434 112.005 114.554 -0.191 0.000 2.887 108 T HA 0.615 4.966 4.350 0.001 0.000 0.292 108 T C -0.572 174.282 174.700 0.258 0.000 1.087 108 T CA -0.897 61.198 62.100 -0.009 0.000 1.009 108 T CB 1.623 70.416 68.868 -0.126 0.000 1.203 108 T HN -0.258 nan 8.240 nan 0.000 0.518 109 I N 2.077 122.784 120.570 0.228 0.000 2.509 109 I HA 0.520 4.690 4.170 0.001 0.000 0.293 109 I C -2.425 173.862 176.117 0.284 0.000 1.020 109 I CA -2.681 58.793 61.300 0.290 0.000 1.088 109 I CB 1.380 39.525 38.000 0.242 0.000 1.267 109 I HN 0.567 nan 8.210 nan 0.000 0.430 110 P HA 0.411 nan 4.420 nan 0.000 0.282 110 P C -1.276 176.243 177.300 0.365 0.000 1.259 110 P CA -0.633 62.658 63.100 0.317 0.000 0.826 110 P CB 1.344 33.194 31.700 0.250 0.000 1.064 111 Q N 0.162 120.221 119.800 0.431 0.000 2.340 111 Q HA 0.512 4.852 4.340 0.001 0.000 0.268 111 Q C -1.111 175.162 176.000 0.455 0.000 1.031 111 Q CA -1.018 55.076 55.803 0.484 0.000 0.804 111 Q CB 2.505 31.636 28.738 0.655 0.000 1.286 111 Q HN 0.177 nan 8.270 nan 0.000 0.448 112 V N 3.310 123.275 119.914 0.085 0.000 2.384 112 V HA 0.369 4.490 4.120 0.001 0.000 0.287 112 V C -1.261 174.746 176.094 -0.145 0.000 1.020 112 V CA -0.651 61.648 62.300 -0.002 0.000 0.850 112 V CB 0.577 32.297 31.823 -0.171 0.000 0.987 112 V HN 0.615 nan 8.190 nan 0.000 0.436 113 Y N 5.023 125.372 120.300 0.081 0.000 2.341 113 Y HA 0.650 5.200 4.550 0.001 0.000 0.338 113 Y C -0.024 175.888 175.900 0.019 0.000 0.965 113 Y CA -0.870 57.285 58.100 0.092 0.000 1.108 113 Y CB 1.586 40.190 38.460 0.241 0.000 1.180 113 Y HN 0.413 nan 8.280 nan 0.000 0.458 114 L N 3.219 124.489 121.223 0.079 0.000 2.313 114 L HA 0.380 4.720 4.340 0.001 0.000 0.283 114 L C 0.335 177.252 176.870 0.078 0.000 1.013 114 L CA -0.920 53.945 54.840 0.042 0.000 0.816 114 L CB 1.247 43.281 42.059 -0.040 0.000 1.236 114 L HN 0.761 nan 8.230 nan 0.000 0.419 115 N N 2.450 121.200 118.700 0.084 0.000 2.747 115 N HA -0.191 4.549 4.740 0.001 0.000 0.249 115 N C 0.834 176.415 175.510 0.119 0.000 1.107 115 N CA 1.265 54.363 53.050 0.080 0.000 0.707 115 N CB -0.727 37.788 38.487 0.047 0.000 1.054 115 N HN 1.107 nan 8.380 nan 0.000 0.555 116 G N -1.391 107.517 108.800 0.180 0.000 2.155 116 G HA2 -0.312 3.648 3.960 0.001 0.000 0.257 116 G HA3 -0.312 3.648 3.960 0.001 0.000 0.257 116 G C -0.241 174.855 174.900 0.327 0.000 0.983 116 G CA 0.733 45.972 45.100 0.231 0.000 0.676 116 G HN 0.624 nan 8.290 nan 0.000 0.528 117 E N -0.855 119.522 120.200 0.295 0.000 2.212 117 E HA 0.544 4.894 4.350 0.001 0.000 0.268 117 E C -0.674 175.993 176.600 0.112 0.000 0.902 117 E CA -1.161 55.375 56.400 0.226 0.000 0.779 117 E CB 1.514 31.263 29.700 0.082 0.000 1.172 117 E HN 0.116 nan 8.360 nan 0.000 0.409 118 F N 3.097 122.906 119.950 -0.235 0.000 2.495 118 F HA 0.037 4.565 4.527 0.001 0.000 0.365 118 F C 0.426 175.929 175.800 -0.494 0.000 1.090 118 F CA 0.209 57.741 58.000 -0.780 0.000 1.235 118 F CB 0.636 39.211 39.000 -0.708 0.000 1.119 118 F HN 0.255 nan 8.300 nan 0.000 0.562 119 V N 4.525 123.664 119.914 -1.292 0.000 2.806 119 V HA 0.499 4.620 4.120 0.001 0.000 0.239 119 V C 1.053 176.380 176.094 -1.278 0.000 1.113 119 V CA 0.934 62.662 62.300 -0.953 0.000 1.137 119 V CB -0.088 31.395 31.823 -0.566 0.000 0.865 119 V HN 1.094 nan 8.190 nan 0.000 0.482 120 G N -1.408 106.305 108.800 -1.812 0.000 2.351 120 G HA2 0.435 4.395 3.960 0.001 0.000 0.279 120 G HA3 0.435 4.395 3.960 0.001 0.000 0.279 120 G C -0.272 174.102 174.900 -0.876 0.000 1.297 120 G CA -0.058 44.124 45.100 -1.530 0.000 0.886 120 G HN 0.558 nan 8.290 nan 0.000 0.493 121 G N -1.735 106.867 108.800 -0.330 0.000 2.857 121 G HA2 0.515 4.475 3.960 0.001 0.000 0.217 121 G HA3 0.515 4.475 3.960 0.001 0.000 0.217 121 G C 1.665 176.582 174.900 0.029 0.000 1.357 121 G CA 1.152 46.287 45.100 0.059 0.000 1.033 121 G HN 1.865 nan 8.290 nan 0.000 0.571 122 C N -1.220 118.137 119.300 0.096 0.000 2.435 122 C HA 0.068 4.528 4.460 0.001 0.000 0.279 122 C C 2.014 177.040 174.990 0.060 0.000 1.321 122 C CA 1.197 60.263 59.018 0.080 0.000 1.752 122 C CB -0.819 27.015 27.740 0.157 0.000 1.959 122 C HN 0.485 nan 8.230 nan 0.000 0.500 123 D N 1.547 121.986 120.400 0.064 0.000 2.097 123 D HA -0.024 4.617 4.640 0.001 0.000 0.197 123 D C 2.091 178.411 176.300 0.033 0.000 0.984 123 D CA 1.270 55.303 54.000 0.055 0.000 0.826 123 D CB -0.383 40.451 40.800 0.057 0.000 0.973 123 D HN 0.551 nan 8.370 nan 0.000 0.460 124 I N 0.263 120.840 120.570 0.012 0.000 2.179 124 I HA -0.238 3.933 4.170 0.001 0.000 0.242 124 I C 2.319 178.400 176.117 -0.061 0.000 1.088 124 I CA 0.472 61.745 61.300 -0.045 0.000 1.357 124 I CB -0.039 37.882 38.000 -0.131 0.000 1.051 124 I HN -0.015 nan 8.210 nan 0.000 0.409 125 L N 0.228 121.409 121.223 -0.069 0.000 2.046 125 L HA -0.220 4.120 4.340 0.001 0.000 0.208 125 L C 2.261 179.135 176.870 0.008 0.000 1.077 125 L CA 1.653 56.456 54.840 -0.061 0.000 0.747 125 L CB -0.547 41.467 42.059 -0.075 0.000 0.896 125 L HN 0.175 nan 8.230 nan 0.000 0.432 126 L N -0.773 120.466 121.223 0.028 0.000 2.083 126 L HA -0.240 4.100 4.340 0.001 0.000 0.209 126 L C 2.500 179.433 176.870 0.105 0.000 1.083 126 L CA 1.887 56.770 54.840 0.071 0.000 0.752 126 L CB -0.784 41.307 42.059 0.054 0.000 0.899 126 L HN 0.510 nan 8.230 nan 0.000 0.433 127 Q N -0.941 118.891 119.800 0.054 0.000 2.050 127 Q HA -0.236 4.104 4.340 0.001 0.000 0.202 127 Q C 2.174 178.192 176.000 0.030 0.000 0.980 127 Q CA 2.182 58.008 55.803 0.038 0.000 0.840 127 Q CB -0.147 28.599 28.738 0.014 0.000 0.898 127 Q HN 0.579 nan 8.270 nan 0.000 0.424 128 M N -0.853 118.754 119.600 0.011 0.000 2.296 128 M HA -0.156 4.324 4.480 0.001 0.000 0.265 128 M C 1.914 178.233 176.300 0.031 0.000 1.064 128 M CA 1.485 56.778 55.300 -0.011 0.000 1.109 128 M CB -0.291 32.273 32.600 -0.061 0.000 1.396 128 M HN 0.339 nan 8.290 nan 0.000 0.430 129 H N 0.305 119.376 119.070 0.002 0.000 2.389 129 H HA -0.080 4.476 4.556 0.001 0.000 0.299 129 H C 1.926 177.296 175.328 0.071 0.000 1.081 129 H CA 1.780 57.882 56.048 0.090 0.000 1.345 129 H CB 0.212 30.045 29.762 0.118 0.000 1.393 129 H HN 0.393 nan 8.280 nan 0.000 0.520 130 Q N -0.448 119.366 119.800 0.023 0.000 2.269 130 Q HA -0.031 4.309 4.340 0.001 0.000 0.201 130 Q C 0.793 176.762 176.000 -0.052 0.000 0.946 130 Q CA 0.964 56.747 55.803 -0.033 0.000 0.877 130 Q CB 0.341 29.111 28.738 0.053 0.000 0.963 130 Q HN 0.630 nan 8.270 nan 0.000 0.472 131 N N -1.378 117.301 118.700 -0.034 0.000 2.238 131 N HA 0.116 4.856 4.740 0.001 0.000 0.222 131 N C 0.702 176.187 175.510 -0.043 0.000 1.133 131 N CA 0.626 53.656 53.050 -0.034 0.000 0.854 131 N CB 0.806 39.281 38.487 -0.021 0.000 1.041 131 N HN 0.168 nan 8.380 nan 0.000 0.510 132 G N 0.229 108.996 108.800 -0.056 0.000 2.184 132 G HA2 -0.351 3.610 3.960 0.001 0.000 0.264 132 G HA3 -0.351 3.610 3.960 0.001 0.000 0.264 132 G C 0.605 175.478 174.900 -0.044 0.000 0.975 132 G CA 0.540 45.611 45.100 -0.048 0.000 0.642 132 G HN 0.397 nan 8.290 nan 0.000 0.536 133 D N -0.335 120.037 120.400 -0.047 0.000 2.144 133 D HA 0.006 4.647 4.640 0.001 0.000 0.200 133 D C 2.412 178.664 176.300 -0.081 0.000 0.978 133 D CA 1.161 55.126 54.000 -0.058 0.000 0.833 133 D CB -0.131 40.635 40.800 -0.056 0.000 0.961 133 D HN 0.425 nan 8.370 nan 0.000 0.470 134 L N 0.338 121.502 121.223 -0.099 0.000 2.056 134 L HA -0.099 4.242 4.340 0.001 0.000 0.207 134 L C 2.150 178.903 176.870 -0.195 0.000 1.078 134 L CA 1.192 55.924 54.840 -0.181 0.000 0.749 134 L CB -0.506 41.393 42.059 -0.267 0.000 0.901 134 L HN -0.126 nan 8.230 nan 0.000 0.433 135 V N -0.305 119.540 119.914 -0.115 0.000 2.324 135 V HA -0.324 3.796 4.120 0.001 0.000 0.250 135 V C 2.716 178.768 176.094 -0.070 0.000 1.060 135 V CA 1.983 64.249 62.300 -0.056 0.000 1.042 135 V CB -0.767 31.058 31.823 0.004 0.000 0.650 135 V HN 0.515 nan 8.190 nan 0.000 0.450 136 E N -1.232 118.930 120.200 -0.065 0.000 2.072 136 E HA -0.152 4.198 4.350 0.001 0.000 0.190 136 E C 2.279 178.845 176.600 -0.058 0.000 0.982 136 E CA 0.869 57.236 56.400 -0.054 0.000 0.803 136 E CB -0.235 29.438 29.700 -0.045 0.000 0.755 136 E HN 0.696 nan 8.360 nan 0.000 0.453 137 E N 0.406 120.561 120.200 -0.075 0.000 2.110 137 E HA -0.084 4.266 4.350 0.001 0.000 0.193 137 E C 2.291 178.848 176.600 -0.071 0.000 0.988 137 E CA 0.782 57.136 56.400 -0.076 0.000 0.804 137 E CB -0.363 29.277 29.700 -0.100 0.000 0.745 137 E HN 0.383 nan 8.360 nan 0.000 0.458 138 L N 0.505 121.674 121.223 -0.090 0.000 2.027 138 L HA -0.161 4.179 4.340 0.001 0.000 0.206 138 L C 2.644 179.492 176.870 -0.037 0.000 1.074 138 L CA 1.238 56.035 54.840 -0.071 0.000 0.745 138 L CB -0.400 41.603 42.059 -0.094 0.000 0.898 138 L HN 0.086 nan 8.230 nan 0.000 0.433 139 K N 0.572 120.947 120.400 -0.041 0.000 2.063 139 K HA -0.228 4.092 4.320 0.001 0.000 0.208 139 K C 2.170 178.765 176.600 -0.008 0.000 1.048 139 K CA 1.469 57.743 56.287 -0.021 0.000 0.928 139 K CB 0.031 32.514 32.500 -0.028 0.000 0.713 139 K HN 0.110 nan 8.250 nan 0.000 0.442 140 K N 0.240 120.630 120.400 -0.016 0.000 2.211 140 K HA -0.097 4.224 4.320 0.001 0.000 0.204 140 K C 1.632 178.232 176.600 -0.001 0.000 1.047 140 K CA 1.051 57.332 56.287 -0.009 0.000 0.935 140 K CB 0.025 32.515 32.500 -0.017 0.000 0.728 140 K HN 0.232 nan 8.250 nan 0.000 0.452 141 L N -0.563 120.660 121.223 -0.001 0.000 2.591 141 L HA 0.096 4.436 4.340 0.001 0.000 0.228 141 L C 0.922 177.804 176.870 0.019 0.000 1.133 141 L CA 0.336 55.182 54.840 0.010 0.000 0.880 141 L CB 0.208 42.271 42.059 0.007 0.000 1.033 141 L HN 0.388 nan 8.230 nan 0.000 0.450 142 G N 1.189 110.001 108.800 0.021 0.000 2.137 142 G HA2 -0.264 3.697 3.960 0.001 0.000 0.237 142 G HA3 -0.264 3.697 3.960 0.001 0.000 0.237 142 G C 0.012 174.941 174.900 0.048 0.000 1.002 142 G CA -0.291 44.829 45.100 0.033 0.000 0.702 142 G HN 0.291 nan 8.290 nan 0.000 0.515 143 I N 0.957 121.554 120.570 0.045 0.000 2.354 143 I HA 0.262 4.433 4.170 0.001 0.000 0.286 143 I C 0.470 176.635 176.117 0.080 0.000 1.007 143 I CA -1.056 60.281 61.300 0.063 0.000 1.167 143 I CB 1.135 39.158 38.000 0.039 0.000 1.320 143 I HN 0.268 nan 8.210 nan 0.000 0.458 144 H N 5.599 124.685 119.070 0.027 0.000 2.878 144 H HA 0.141 4.698 4.556 0.001 0.000 0.290 144 H C 0.312 175.670 175.328 0.051 0.000 1.065 144 H CA 0.205 56.272 56.048 0.032 0.000 1.477 144 H CB 0.816 30.593 29.762 0.026 0.000 1.484 144 H HN 0.566 nan 8.280 nan 0.000 0.504 145 S N 3.625 119.206 115.700 -0.197 0.000 2.564 145 S HA 0.232 4.703 4.470 0.001 0.000 0.278 145 S C 1.446 176.019 174.600 -0.045 0.000 1.333 145 S CA -0.236 57.948 58.200 -0.026 0.000 1.048 145 S CB 0.544 63.798 63.200 0.090 0.000 0.900 145 S HN 0.873 nan 8.310 nan 0.000 0.505 146 A N 4.731 127.595 122.820 0.074 0.000 2.070 146 A HA 0.094 4.415 4.320 0.001 0.000 0.220 146 A C 1.670 179.252 177.584 -0.003 0.000 1.159 146 A CA 0.936 53.015 52.037 0.071 0.000 0.656 146 A CB -0.538 18.495 19.000 0.056 0.000 0.800 146 A HN 0.858 nan 8.150 nan 0.000 0.453 147 L N -0.753 120.423 121.223 -0.078 0.000 2.627 147 L HA 0.201 4.541 4.340 0.001 0.000 0.232 147 L C 0.411 177.236 176.870 -0.075 0.000 1.150 147 L CA -0.268 54.505 54.840 -0.111 0.000 0.917 147 L CB -0.244 41.673 42.059 -0.237 0.000 1.104 147 L HN 0.327 nan 8.230 nan 0.000 0.445 148 L N 0.000 121.178 121.223 -0.074 0.000 2.949 148 L HA 0.000 4.341 4.340 0.001 0.000 0.249 148 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 148 L CB 0.000 41.902 42.059 -0.261 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502