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 3ezq_1_D DATA FIRST_RESID 93 DATA SEQUENCE GEEDLCAAFN VICDNVGKDW RRLARQLKVS DTKIDSIEDR YPRNLTERVR DATA SEQUENCE ESLRIWKNTE KENATVAHLV GALRSCQMNL VADLVQEVQQ ARDLQNRSG 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 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 93 G C 0.000 174.868 174.900 -0.053 0.000 0.946 93 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 94 E N 1.339 121.511 120.200 -0.047 0.000 2.007 94 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 94 E C 2.057 178.610 176.600 -0.078 0.000 0.999 94 E CA 1.686 58.053 56.400 -0.055 0.000 0.811 94 E CB -0.249 29.432 29.700 -0.031 0.000 0.762 94 E HN 0.593 nan 8.360 nan 0.000 0.450 95 E N 0.549 120.715 120.200 -0.057 0.000 2.153 95 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 95 E C 1.560 178.112 176.600 -0.080 0.000 0.988 95 E CA 0.986 57.352 56.400 -0.058 0.000 0.811 95 E CB -0.045 29.634 29.700 -0.035 0.000 0.746 95 E HN 0.234 nan 8.360 nan 0.000 0.466 96 D N 0.718 121.071 120.400 -0.078 0.000 2.097 96 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 96 D C 2.036 178.245 176.300 -0.152 0.000 0.989 96 D CA 0.828 54.779 54.000 -0.081 0.000 0.827 96 D CB -0.176 40.594 40.800 -0.050 0.000 0.966 96 D HN 0.158 nan 8.370 nan 0.000 0.456 97 L N 0.275 121.358 121.223 -0.233 0.000 2.083 97 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 97 L C 2.663 179.038 176.870 -0.825 0.000 1.083 97 L CA 0.641 55.163 54.840 -0.529 0.000 0.752 97 L CB -0.211 41.537 42.059 -0.519 0.000 0.899 97 L HN 0.145 nan 8.230 nan 0.000 0.433 98 C N -0.464 118.578 119.300 -0.430 0.000 2.413 98 C HA -0.219 4.241 4.460 -0.000 0.000 0.277 98 C C 3.129 178.059 174.990 -0.100 0.000 1.228 98 C CA 0.848 59.741 59.018 -0.208 0.000 1.731 98 C CB -1.089 26.606 27.740 -0.075 0.000 2.042 98 C HN 0.647 nan 8.230 nan 0.000 0.468 99 A N 0.529 123.293 122.820 -0.093 0.000 1.883 99 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 99 A C 2.373 179.949 177.584 -0.013 0.000 1.186 99 A CA 2.470 54.485 52.037 -0.036 0.000 0.624 99 A CB -1.068 17.910 19.000 -0.036 0.000 0.822 99 A HN 0.623 nan 8.150 nan 0.000 0.444 100 A N -0.891 121.897 122.820 -0.053 0.000 1.883 100 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 100 A C 1.941 179.629 177.584 0.172 0.000 1.186 100 A CA 1.722 53.773 52.037 0.023 0.000 0.624 100 A CB -0.779 18.218 19.000 -0.004 0.000 0.822 100 A HN 0.444 nan 8.150 nan 0.000 0.444 101 F N 0.931 120.899 119.950 0.030 0.000 2.126 101 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 101 F C 2.195 177.997 175.800 0.002 0.000 1.096 101 F CA 1.209 59.223 58.000 0.022 0.000 1.255 101 F CB -1.384 37.642 39.000 0.043 0.000 0.997 101 F HN 0.242 nan 8.300 nan 0.000 0.479 102 N N 0.370 119.188 118.700 0.196 0.000 2.149 102 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 102 N C 2.112 177.661 175.510 0.064 0.000 1.019 102 N CA 1.254 54.362 53.050 0.097 0.000 0.857 102 N CB -0.810 37.712 38.487 0.060 0.000 0.997 102 N HN 0.117 nan 8.380 nan 0.000 0.426 103 V N 1.149 121.102 119.914 0.065 0.000 2.307 103 V HA -0.127 3.993 4.120 -0.000 0.000 0.245 103 V C 2.199 178.318 176.094 0.041 0.000 1.045 103 V CA 1.142 63.467 62.300 0.042 0.000 1.024 103 V CB -0.406 31.438 31.823 0.035 0.000 0.651 103 V HN 0.194 nan 8.190 nan 0.000 0.449 104 I N -0.637 119.971 120.570 0.063 0.000 2.202 104 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 104 I C 2.656 178.783 176.117 0.017 0.000 1.091 104 I CA 1.477 62.803 61.300 0.042 0.000 1.368 104 I CB -0.547 37.486 38.000 0.055 0.000 1.058 104 I HN 0.326 nan 8.210 nan 0.000 0.410 105 C N 0.463 119.771 119.300 0.014 0.000 2.385 105 C HA -0.267 4.193 4.460 -0.000 0.000 0.275 105 C C 2.322 177.295 174.990 -0.029 0.000 1.207 105 C CA 1.699 60.701 59.018 -0.026 0.000 1.760 105 C CB -1.038 26.686 27.740 -0.027 0.000 2.051 105 C HN 0.528 nan 8.230 nan 0.000 0.467 106 D N -1.065 119.329 120.400 -0.011 0.000 2.328 106 D HA 0.041 4.681 4.640 -0.000 0.000 0.221 106 D C 1.495 177.792 176.300 -0.006 0.000 1.072 106 D CA 0.488 54.479 54.000 -0.014 0.000 0.850 106 D CB -0.135 40.660 40.800 -0.009 0.000 0.922 106 D HN 0.466 nan 8.370 nan 0.000 0.516 107 N N -1.192 117.508 118.700 0.001 0.000 2.129 107 N HA 0.035 4.775 4.740 -0.000 0.000 0.222 107 N C 1.008 176.526 175.510 0.014 0.000 1.303 107 N CA 0.129 53.183 53.050 0.007 0.000 0.897 107 N CB 1.437 39.929 38.487 0.009 0.000 1.093 107 N HN 0.019 nan 8.380 nan 0.000 0.501 108 V N 0.653 120.578 119.914 0.019 0.000 2.261 108 V HA 0.130 4.250 4.120 -0.000 0.000 0.235 108 V C 1.907 178.037 176.094 0.060 0.000 1.044 108 V CA 2.042 64.367 62.300 0.041 0.000 1.007 108 V CB -0.856 31.002 31.823 0.059 0.000 0.647 108 V HN 0.456 nan 8.190 nan 0.000 0.462 109 G N 0.209 109.050 108.800 0.069 0.000 2.950 109 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.299 109 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.299 109 G C 0.897 175.907 174.900 0.184 0.000 1.310 109 G CA 0.726 45.873 45.100 0.079 0.000 0.994 109 G HN 0.390 nan 8.290 nan 0.000 0.575 110 K N 1.938 122.420 120.400 0.137 0.000 2.057 110 K HA 0.132 4.452 4.320 -0.000 0.000 0.207 110 K C 1.465 178.161 176.600 0.160 0.000 1.049 110 K CA 2.019 58.394 56.287 0.146 0.000 0.931 110 K CB -0.277 32.267 32.500 0.075 0.000 0.714 110 K HN 0.736 nan 8.250 nan 0.000 0.440 111 D N -0.028 120.436 120.400 0.107 0.000 2.738 111 D HA -0.016 4.624 4.640 -0.000 0.000 0.246 111 D C 0.930 177.229 176.300 -0.002 0.000 1.270 111 D CA -0.597 53.407 54.000 0.007 0.000 0.833 111 D CB -0.445 40.349 40.800 -0.009 0.000 1.040 111 D HN 0.371 nan 8.370 nan 0.000 0.487 112 W N 1.151 122.438 121.300 -0.021 0.000 2.363 112 W HA -0.082 4.578 4.660 -0.000 0.000 0.296 112 W C 1.167 177.670 176.519 -0.027 0.000 1.212 112 W CA 0.181 57.509 57.345 -0.028 0.000 1.260 112 W CB -0.643 28.801 29.460 -0.025 0.000 1.131 112 W HN 0.023 nan 8.180 nan 0.000 0.530 113 R N 0.754 120.597 120.500 -1.095 0.000 2.096 113 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 113 R C 2.562 178.614 176.300 -0.413 0.000 1.127 113 R CA 2.070 57.574 56.100 -0.994 0.000 0.968 113 R CB -0.564 29.139 30.300 -0.994 0.000 0.861 113 R HN 0.151 nan 8.270 nan 0.000 0.440 114 R N 0.729 121.058 120.500 -0.285 0.000 2.091 114 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 114 R C 2.154 178.390 176.300 -0.106 0.000 1.136 114 R CA 1.410 57.417 56.100 -0.154 0.000 0.959 114 R CB -0.295 29.940 30.300 -0.108 0.000 0.856 114 R HN 0.127 nan 8.270 nan 0.000 0.437 115 L N 0.525 121.701 121.223 -0.078 0.000 2.027 115 L HA 0.015 4.355 4.340 -0.000 0.000 0.206 115 L C 2.255 179.095 176.870 -0.050 0.000 1.074 115 L CA 2.107 56.918 54.840 -0.048 0.000 0.745 115 L CB -0.876 41.178 42.059 -0.008 0.000 0.898 115 L HN 0.259 nan 8.230 nan 0.000 0.433 116 A N -0.354 122.449 122.820 -0.029 0.000 1.917 116 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 116 A C 2.474 180.046 177.584 -0.022 0.000 1.182 116 A CA 2.098 54.136 52.037 0.001 0.000 0.633 116 A CB -0.624 18.387 19.000 0.019 0.000 0.819 116 A HN 0.512 nan 8.150 nan 0.000 0.448 117 R N -1.230 119.233 120.500 -0.061 0.000 2.081 117 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 117 R C 2.419 178.708 176.300 -0.019 0.000 1.131 117 R CA 1.388 57.462 56.100 -0.043 0.000 0.960 117 R CB -0.237 30.023 30.300 -0.068 0.000 0.856 117 R HN 0.527 nan 8.270 nan 0.000 0.436 118 Q N 0.448 120.229 119.800 -0.032 0.000 2.170 118 Q HA -0.081 4.259 4.340 -0.000 0.000 0.203 118 Q C 1.762 177.759 176.000 -0.005 0.000 0.976 118 Q CA 1.070 56.861 55.803 -0.020 0.000 0.858 118 Q CB 0.048 28.763 28.738 -0.038 0.000 0.907 118 Q HN 0.387 nan 8.270 nan 0.000 0.433 119 L N 0.801 122.006 121.223 -0.029 0.000 2.660 119 L HA 0.025 4.365 4.340 -0.000 0.000 0.238 119 L C 0.192 177.159 176.870 0.161 0.000 1.161 119 L CA 0.103 54.939 54.840 -0.007 0.000 0.937 119 L CB -0.155 41.794 42.059 -0.185 0.000 1.122 119 L HN 0.134 nan 8.230 nan 0.000 0.435 120 K N -0.554 119.906 120.400 0.102 0.000 3.035 120 K HA -0.163 4.157 4.320 -0.000 0.000 0.262 120 K C -0.358 176.306 176.600 0.107 0.000 1.024 120 K CA 0.077 56.423 56.287 0.100 0.000 0.748 120 K CB -1.902 30.667 32.500 0.115 0.000 1.247 120 K HN 0.117 nan 8.250 nan 0.000 0.482 121 V N 2.032 122.002 119.914 0.095 0.000 2.408 121 V HA 0.071 4.191 4.120 -0.000 0.000 0.267 121 V C 1.041 177.167 176.094 0.054 0.000 1.047 121 V CA -0.207 62.148 62.300 0.092 0.000 0.937 121 V CB 1.324 33.210 31.823 0.105 0.000 0.999 121 V HN 0.448 nan 8.190 nan 0.000 0.472 122 S N 2.693 118.423 115.700 0.049 0.000 2.566 122 S HA 0.017 4.487 4.470 -0.000 0.000 0.280 122 S C 0.767 175.380 174.600 0.021 0.000 1.343 122 S CA -0.279 57.938 58.200 0.029 0.000 1.036 122 S CB 0.653 63.869 63.200 0.028 0.000 0.866 122 S HN 0.693 nan 8.310 nan 0.000 0.526 123 D N 1.779 122.183 120.400 0.006 0.000 2.178 123 D HA -0.037 4.603 4.640 -0.000 0.000 0.201 123 D C 1.955 178.261 176.300 0.011 0.000 0.980 123 D CA 1.628 55.626 54.000 -0.004 0.000 0.842 123 D CB -0.846 39.946 40.800 -0.014 0.000 0.948 123 D HN 0.759 nan 8.370 nan 0.000 0.472 124 T N 0.218 114.780 114.554 0.014 0.000 2.803 124 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 124 T C 1.894 176.611 174.700 0.028 0.000 1.052 124 T CA 1.210 63.321 62.100 0.017 0.000 1.136 124 T CB 0.046 68.923 68.868 0.015 0.000 0.864 124 T HN 0.131 nan 8.240 nan 0.000 0.467 125 K N 0.116 120.539 120.400 0.038 0.000 2.166 125 K HA 0.258 4.578 4.320 -0.000 0.000 0.201 125 K C 2.138 178.788 176.600 0.084 0.000 1.052 125 K CA 0.401 56.722 56.287 0.056 0.000 0.969 125 K CB -0.045 32.493 32.500 0.063 0.000 0.761 125 K HN 0.263 nan 8.250 nan 0.000 0.459 126 I N 1.282 121.902 120.570 0.084 0.000 2.315 126 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 126 I C 1.388 177.587 176.117 0.136 0.000 1.117 126 I CA 1.090 62.465 61.300 0.125 0.000 1.404 126 I CB -0.208 37.799 38.000 0.012 0.000 1.071 126 I HN 0.147 nan 8.210 nan 0.000 0.419 127 D N 0.733 121.176 120.400 0.071 0.000 2.104 127 D HA -0.158 4.481 4.640 -0.000 0.000 0.194 127 D C 2.399 178.740 176.300 0.069 0.000 0.994 127 D CA 1.917 55.954 54.000 0.063 0.000 0.830 127 D CB -0.209 40.609 40.800 0.031 0.000 0.959 127 D HN 0.332 nan 8.370 nan 0.000 0.452 128 S N -0.059 115.673 115.700 0.052 0.000 2.402 128 S HA -0.059 4.411 4.470 -0.000 0.000 0.229 128 S C 2.228 176.836 174.600 0.013 0.000 1.021 128 S CA 0.360 58.572 58.200 0.020 0.000 0.974 128 S CB -0.420 62.783 63.200 0.005 0.000 0.800 128 S HN 0.249 nan 8.310 nan 0.000 0.484 129 I N 1.704 122.324 120.570 0.083 0.000 2.315 129 I HA -0.126 4.044 4.170 -0.000 0.000 0.248 129 I C 2.859 179.034 176.117 0.097 0.000 1.117 129 I CA 1.445 62.804 61.300 0.098 0.000 1.404 129 I CB -0.297 37.831 38.000 0.213 0.000 1.071 129 I HN 0.256 nan 8.210 nan 0.000 0.419 130 E N 1.200 121.514 120.200 0.189 0.000 2.153 130 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 130 E C 1.571 178.209 176.600 0.063 0.000 0.988 130 E CA 1.458 57.964 56.400 0.176 0.000 0.811 130 E CB -0.082 29.754 29.700 0.227 0.000 0.746 130 E HN 0.384 nan 8.360 nan 0.000 0.466 131 D N -0.577 119.834 120.400 0.018 0.000 2.103 131 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 131 D C 1.923 178.162 176.300 -0.102 0.000 0.978 131 D CA 0.826 54.809 54.000 -0.028 0.000 0.829 131 D CB -0.303 40.478 40.800 -0.032 0.000 0.981 131 D HN 0.124 nan 8.370 nan 0.000 0.464 132 R N -0.639 119.736 120.500 -0.209 0.000 2.115 132 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 132 R C 0.237 176.191 176.300 -0.576 0.000 1.111 132 R CA 0.957 56.769 56.100 -0.480 0.000 0.976 132 R CB 0.100 29.949 30.300 -0.752 0.000 0.870 132 R HN 0.260 nan 8.270 nan 0.000 0.445 133 Y N -0.495 119.778 120.300 -0.045 0.000 2.511 133 Y HA 0.294 4.844 4.550 0.000 0.000 0.356 133 Y C -1.799 174.054 175.900 -0.078 0.000 1.002 133 Y CA -1.977 56.079 58.100 -0.073 0.000 1.127 133 Y CB 1.724 40.114 38.460 -0.117 0.000 1.137 133 Y HN 0.123 nan 8.280 nan 0.000 0.652 134 P HA -0.104 nan 4.420 nan 0.000 0.225 134 P C 1.447 178.763 177.300 0.027 0.000 1.156 134 P CA 1.014 64.137 63.100 0.038 0.000 0.787 134 P CB 0.517 32.233 31.700 0.027 0.000 0.802 135 R N 0.191 120.712 120.500 0.035 0.000 2.056 135 R HA 0.019 4.359 4.340 -0.000 0.000 0.227 135 R C 0.459 176.747 176.300 -0.019 0.000 1.149 135 R CA 1.156 57.263 56.100 0.012 0.000 0.937 135 R CB -0.275 30.036 30.300 0.018 0.000 0.835 135 R HN 0.111 nan 8.270 nan 0.000 0.430 136 N N -0.014 118.660 118.700 -0.043 0.000 2.424 136 N HA 0.140 4.880 4.740 -0.000 0.000 0.271 136 N C -0.044 175.372 175.510 -0.156 0.000 0.985 136 N CA -0.305 52.689 53.050 -0.093 0.000 0.921 136 N CB 1.576 39.995 38.487 -0.113 0.000 1.149 136 N HN 0.021 nan 8.380 nan 0.000 0.492 137 L N 1.368 122.497 121.223 -0.156 0.000 2.127 137 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 137 L C 2.573 179.267 176.870 -0.294 0.000 1.089 137 L CA 1.394 56.086 54.840 -0.246 0.000 0.757 137 L CB -0.880 41.093 42.059 -0.143 0.000 0.899 137 L HN 0.718 nan 8.230 nan 0.000 0.434 138 T N -3.473 110.960 114.554 -0.201 0.000 2.867 138 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 138 T C 1.758 176.315 174.700 -0.240 0.000 1.057 138 T CA 1.269 63.259 62.100 -0.184 0.000 1.136 138 T CB -0.303 68.490 68.868 -0.124 0.000 0.874 138 T HN 0.434 nan 8.240 nan 0.000 0.466 139 E N 0.830 120.856 120.200 -0.289 0.000 2.152 139 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 139 E C 2.549 178.896 176.600 -0.423 0.000 0.983 139 E CA 0.403 56.555 56.400 -0.414 0.000 0.818 139 E CB 0.038 29.403 29.700 -0.559 0.000 0.758 139 E HN 0.502 nan 8.360 nan 0.000 0.467 140 R N -0.035 120.225 120.500 -0.400 0.000 2.075 140 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 140 R C 2.422 178.432 176.300 -0.484 0.000 1.126 140 R CA 1.248 57.054 56.100 -0.490 0.000 0.963 140 R CB -0.275 29.440 30.300 -0.974 0.000 0.858 140 R HN 0.120 nan 8.270 nan 0.000 0.435 141 V N 1.165 120.815 119.914 -0.441 0.000 2.343 141 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 141 V C 2.509 178.501 176.094 -0.170 0.000 1.051 141 V CA 1.806 63.981 62.300 -0.207 0.000 1.036 141 V CB -0.592 31.152 31.823 -0.131 0.000 0.654 141 V HN 0.309 nan 8.190 nan 0.000 0.451 142 R N 0.182 120.559 120.500 -0.205 0.000 2.073 142 R HA -0.246 4.094 4.340 -0.000 0.000 0.234 142 R C 2.399 178.588 176.300 -0.185 0.000 1.134 142 R CA 2.117 58.090 56.100 -0.212 0.000 0.952 142 R CB -0.276 29.914 30.300 -0.182 0.000 0.850 142 R HN 0.528 nan 8.270 nan 0.000 0.433 143 E N 0.147 120.280 120.200 -0.112 0.000 2.118 143 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 143 E C 1.839 178.451 176.600 0.020 0.000 0.992 143 E CA 1.775 58.177 56.400 0.003 0.000 0.804 143 E CB -0.389 29.404 29.700 0.154 0.000 0.741 143 E HN 0.219 nan 8.360 nan 0.000 0.458 144 S N -0.725 114.989 115.700 0.024 0.000 2.365 144 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 144 S C 1.827 176.448 174.600 0.035 0.000 1.039 144 S CA 1.466 59.717 58.200 0.085 0.000 1.033 144 S CB -0.318 62.978 63.200 0.159 0.000 0.887 144 S HN 0.371 nan 8.310 nan 0.000 0.447 145 L N 0.362 121.509 121.223 -0.127 0.000 2.072 145 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 145 L C 2.864 179.682 176.870 -0.088 0.000 1.079 145 L CA 1.142 55.829 54.840 -0.255 0.000 0.752 145 L CB -0.523 40.978 42.059 -0.931 0.000 0.906 145 L HN 0.226 nan 8.230 nan 0.000 0.436 146 R N 0.338 120.754 120.500 -0.140 0.000 2.091 146 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 146 R C 2.313 178.672 176.300 0.098 0.000 1.136 146 R CA 1.557 57.672 56.100 0.027 0.000 0.959 146 R CB -0.427 29.889 30.300 0.027 0.000 0.856 146 R HN 0.316 nan 8.270 nan 0.000 0.437 147 I N -0.812 119.818 120.570 0.100 0.000 2.208 147 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 147 I C 2.297 178.499 176.117 0.141 0.000 1.097 147 I CA 1.397 62.762 61.300 0.108 0.000 1.363 147 I CB -0.347 37.721 38.000 0.113 0.000 1.051 147 I HN 0.377 nan 8.210 nan 0.000 0.413 148 W N 2.191 123.500 121.300 0.015 0.000 2.363 148 W HA -0.215 4.445 4.660 -0.000 0.000 0.296 148 W C 2.500 179.060 176.519 0.068 0.000 1.212 148 W CA 1.437 58.804 57.345 0.037 0.000 1.260 148 W CB -0.103 29.379 29.460 0.036 0.000 1.131 148 W HN -0.143 nan 8.180 nan 0.000 0.530 149 K N 0.544 120.908 120.400 -0.060 0.000 2.057 149 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 149 K C 1.504 177.979 176.600 -0.208 0.000 1.050 149 K CA 1.559 57.688 56.287 -0.263 0.000 0.935 149 K CB -0.619 31.979 32.500 0.163 0.000 0.715 149 K HN 0.162 nan 8.250 nan 0.000 0.439 150 N N 0.176 118.829 118.700 -0.078 0.000 2.381 150 N HA -0.068 4.672 4.740 -0.000 0.000 0.182 150 N C 1.323 176.776 175.510 -0.095 0.000 1.025 150 N CA 1.029 54.042 53.050 -0.062 0.000 0.888 150 N CB -0.202 38.280 38.487 -0.008 0.000 0.965 150 N HN 0.177 nan 8.380 nan 0.000 0.438 151 T N 0.180 114.652 114.554 -0.136 0.000 3.014 151 T HA 0.054 4.404 4.350 -0.000 0.000 0.263 151 T C -0.141 174.451 174.700 -0.179 0.000 1.078 151 T CA 0.817 62.845 62.100 -0.121 0.000 1.135 151 T CB 0.108 68.936 68.868 -0.066 0.000 0.895 151 T HN 0.229 nan 8.240 nan 0.000 0.480 152 E N 0.378 120.397 120.200 -0.301 0.000 2.460 152 E HA 0.336 4.686 4.350 -0.000 0.000 0.249 152 E C 0.211 176.654 176.600 -0.260 0.000 0.962 152 E CA -0.251 55.987 56.400 -0.270 0.000 0.787 152 E CB 1.413 30.923 29.700 -0.317 0.000 1.341 152 E HN 0.045 nan 8.360 nan 0.000 0.407 153 K N 1.390 121.691 120.400 -0.164 0.000 2.001 153 K HA -0.216 4.104 4.320 -0.000 0.000 0.214 153 K C 1.075 177.601 176.600 -0.123 0.000 1.050 153 K CA 1.773 57.984 56.287 -0.126 0.000 0.934 153 K CB 0.137 32.589 32.500 -0.080 0.000 0.718 153 K HN 0.424 nan 8.250 nan 0.000 0.443 154 E N -0.167 119.969 120.200 -0.105 0.000 2.250 154 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 154 E C 1.364 177.910 176.600 -0.089 0.000 0.986 154 E CA 0.354 56.706 56.400 -0.081 0.000 0.849 154 E CB 0.077 29.743 29.700 -0.058 0.000 0.797 154 E HN 0.172 nan 8.360 nan 0.000 0.482 155 N N 0.856 119.477 118.700 -0.130 0.000 2.280 155 N HA 0.078 4.818 4.740 -0.000 0.000 0.192 155 N C -0.430 174.984 175.510 -0.160 0.000 1.109 155 N CA -0.024 52.947 53.050 -0.131 0.000 0.855 155 N CB 0.599 38.995 38.487 -0.151 0.000 0.974 155 N HN 0.012 nan 8.380 nan 0.000 0.482 156 A N 0.718 123.381 122.820 -0.262 0.000 2.906 156 A HA 0.216 4.536 4.320 -0.000 0.000 0.289 156 A C 0.495 178.091 177.584 0.021 0.000 1.675 156 A CA -0.009 51.774 52.037 -0.424 0.000 1.372 156 A CB -0.672 17.869 19.000 -0.765 0.000 1.091 156 A HN 0.114 nan 8.150 nan 0.000 0.579 157 T N 0.861 115.573 114.554 0.263 0.000 2.925 157 T HA 0.345 4.695 4.350 -0.000 0.000 0.285 157 T C 1.388 176.312 174.700 0.373 0.000 1.021 157 T CA -0.390 61.874 62.100 0.274 0.000 1.042 157 T CB 1.067 70.076 68.868 0.235 0.000 1.037 157 T HN 0.254 nan 8.240 nan 0.000 0.481 158 V N 3.788 123.833 119.914 0.219 0.000 2.407 158 V HA -0.089 4.031 4.120 -0.000 0.000 0.248 158 V C 2.853 179.021 176.094 0.124 0.000 1.055 158 V CA 2.226 64.618 62.300 0.154 0.000 1.049 158 V CB -1.255 30.610 31.823 0.071 0.000 0.662 158 V HN 1.003 nan 8.190 nan 0.000 0.455 159 A N -0.935 121.958 122.820 0.122 0.000 1.917 159 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 159 A C 2.146 179.739 177.584 0.015 0.000 1.182 159 A CA 2.099 54.166 52.037 0.051 0.000 0.633 159 A CB -0.784 18.242 19.000 0.043 0.000 0.819 159 A HN 0.678 nan 8.150 nan 0.000 0.448 160 H N -0.989 118.157 119.070 0.127 0.000 2.436 160 H HA 0.084 4.640 4.556 0.000 0.000 0.294 160 H C 2.093 177.445 175.328 0.040 0.000 1.048 160 H CA 1.139 57.267 56.048 0.134 0.000 1.353 160 H CB -0.086 29.824 29.762 0.246 0.000 1.414 160 H HN 0.389 nan 8.280 nan 0.000 0.536 161 L N 0.267 121.544 121.223 0.090 0.000 2.042 161 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 161 L C 2.517 179.341 176.870 -0.076 0.000 1.076 161 L CA 0.863 55.620 54.840 -0.137 0.000 0.749 161 L CB -0.237 41.761 42.059 -0.101 0.000 0.893 161 L HN 0.086 nan 8.230 nan 0.000 0.432 162 V N -0.343 119.556 119.914 -0.025 0.000 2.427 162 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 162 V C 2.572 178.640 176.094 -0.044 0.000 1.051 162 V CA 1.732 64.014 62.300 -0.031 0.000 1.048 162 V CB -1.079 30.732 31.823 -0.020 0.000 0.666 162 V HN 0.567 nan 8.190 nan 0.000 0.456 163 G N -0.014 108.752 108.800 -0.057 0.000 2.459 163 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 163 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 163 G C 1.819 176.696 174.900 -0.038 0.000 1.183 163 G CA 1.191 46.256 45.100 -0.059 0.000 0.776 163 G HN 0.585 nan 8.290 nan 0.000 0.552 164 A N 0.814 123.609 122.820 -0.042 0.000 1.869 164 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 164 A C 2.494 180.042 177.584 -0.059 0.000 1.203 164 A CA 1.833 53.833 52.037 -0.062 0.000 0.638 164 A CB -0.710 18.206 19.000 -0.141 0.000 0.831 164 A HN 0.374 nan 8.150 nan 0.000 0.450 165 L N -1.288 119.897 121.223 -0.063 0.000 2.042 165 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 165 L C 2.902 179.753 176.870 -0.032 0.000 1.076 165 L CA 1.845 56.658 54.840 -0.045 0.000 0.749 165 L CB -0.460 41.576 42.059 -0.038 0.000 0.893 165 L HN 0.363 nan 8.230 nan 0.000 0.432 166 R N -0.353 120.128 120.500 -0.030 0.000 2.115 166 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 166 R C 2.452 178.739 176.300 -0.022 0.000 1.111 166 R CA 1.467 57.553 56.100 -0.024 0.000 0.976 166 R CB -0.327 29.958 30.300 -0.025 0.000 0.870 166 R HN 0.467 nan 8.270 nan 0.000 0.445 167 S N -0.179 115.507 115.700 -0.023 0.000 2.481 167 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 167 S C 1.672 176.260 174.600 -0.021 0.000 0.996 167 S CA 0.593 58.782 58.200 -0.019 0.000 0.942 167 S CB -0.128 63.063 63.200 -0.015 0.000 0.768 167 S HN 0.321 nan 8.310 nan 0.000 0.520 168 C N 1.794 121.079 119.300 -0.025 0.000 2.614 168 C HA 0.389 4.849 4.460 -0.000 0.000 0.299 168 C C 0.720 175.698 174.990 -0.020 0.000 1.293 168 C CA -0.718 58.285 59.018 -0.026 0.000 1.713 168 C CB -1.385 26.337 27.740 -0.031 0.000 1.890 168 C HN 0.500 nan 8.230 nan 0.000 0.602 169 Q N -0.464 119.325 119.800 -0.017 0.000 2.480 169 Q HA -0.225 4.115 4.340 -0.000 0.000 0.265 169 Q C 0.104 176.097 176.000 -0.011 0.000 1.072 169 Q CA 1.123 56.918 55.803 -0.013 0.000 1.018 169 Q CB -1.697 27.034 28.738 -0.012 0.000 1.433 169 Q HN 0.745 nan 8.270 nan 0.000 0.513 170 M N 0.087 119.680 119.600 -0.012 0.000 3.590 170 M HA 0.142 4.622 4.480 -0.000 0.000 0.214 170 M C 1.033 177.327 176.300 -0.009 0.000 1.306 170 M CA -0.155 55.140 55.300 -0.008 0.000 1.479 170 M CB 0.056 32.651 32.600 -0.008 0.000 1.083 170 M HN 0.042 nan 8.290 nan 0.000 0.617 171 N N 0.779 119.474 118.700 -0.008 0.000 2.207 171 N HA -0.026 4.714 4.740 -0.000 0.000 0.182 171 N C 1.627 177.133 175.510 -0.006 0.000 1.020 171 N CA 1.100 54.144 53.050 -0.009 0.000 0.858 171 N CB 0.236 38.718 38.487 -0.008 0.000 0.991 171 N HN 0.450 nan 8.380 nan 0.000 0.427 172 L N 1.218 122.439 121.223 -0.003 0.000 2.079 172 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 172 L C 2.274 179.144 176.870 -0.000 0.000 1.081 172 L CA 1.089 55.928 54.840 -0.001 0.000 0.752 172 L CB -0.991 41.068 42.059 0.000 0.000 0.896 172 L HN -0.023 nan 8.230 nan 0.000 0.433 173 V N -0.014 119.901 119.914 0.000 0.000 2.358 173 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 173 V C 2.818 178.913 176.094 0.001 0.000 1.047 173 V CA 1.429 63.731 62.300 0.002 0.000 1.035 173 V CB -0.857 30.968 31.823 0.004 0.000 0.658 173 V HN 0.449 nan 8.190 nan 0.000 0.452 174 A N 0.262 123.079 122.820 -0.005 0.000 1.883 174 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 174 A C 1.964 179.546 177.584 -0.005 0.000 1.186 174 A CA 2.275 54.308 52.037 -0.008 0.000 0.624 174 A CB -0.779 18.212 19.000 -0.014 0.000 0.822 174 A HN 0.541 nan 8.150 nan 0.000 0.444 175 D N -0.484 119.914 120.400 -0.004 0.000 2.106 175 D HA -0.166 4.474 4.640 -0.000 0.000 0.191 175 D C 1.808 178.108 176.300 -0.000 0.000 0.997 175 D CA 1.475 55.474 54.000 -0.003 0.000 0.834 175 D CB -0.560 40.239 40.800 -0.003 0.000 0.956 175 D HN 0.321 nan 8.370 nan 0.000 0.448 176 L N 0.517 121.740 121.223 0.002 0.000 2.046 176 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 176 L C 2.258 179.131 176.870 0.006 0.000 1.077 176 L CA 1.243 56.086 54.840 0.004 0.000 0.747 176 L CB -0.429 41.634 42.059 0.006 0.000 0.896 176 L HN -0.087 nan 8.230 nan 0.000 0.432 177 V N -0.627 119.291 119.914 0.007 0.000 2.343 177 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 177 V C 2.551 178.649 176.094 0.006 0.000 1.051 177 V CA 1.970 64.277 62.300 0.010 0.000 1.036 177 V CB -0.699 31.133 31.823 0.015 0.000 0.654 177 V HN 0.548 nan 8.190 nan 0.000 0.451 178 Q N -0.597 119.204 119.800 0.003 0.000 2.050 178 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 178 Q C 2.426 178.427 176.000 0.001 0.000 0.980 178 Q CA 1.510 57.313 55.803 0.002 0.000 0.840 178 Q CB -0.175 28.562 28.738 -0.002 0.000 0.898 178 Q HN 0.620 nan 8.270 nan 0.000 0.424 179 E N 0.034 120.235 120.200 0.001 0.000 2.110 179 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 179 E C 2.155 178.756 176.600 0.000 0.000 0.988 179 E CA 0.795 57.195 56.400 0.000 0.000 0.804 179 E CB -0.133 29.567 29.700 0.000 0.000 0.745 179 E HN 0.169 nan 8.360 nan 0.000 0.458 180 V N 1.372 121.287 119.914 0.001 0.000 2.358 180 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 180 V C 2.557 178.650 176.094 -0.002 0.000 1.047 180 V CA 1.837 64.137 62.300 0.000 0.000 1.035 180 V CB -0.454 31.370 31.823 0.002 0.000 0.658 180 V HN 0.194 nan 8.190 nan 0.000 0.452 181 Q N 0.409 120.209 119.800 -0.001 0.000 2.084 181 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 181 Q C 2.143 178.142 176.000 -0.001 0.000 0.978 181 Q CA 2.298 58.100 55.803 -0.002 0.000 0.844 181 Q CB -0.479 28.260 28.738 0.002 0.000 0.898 181 Q HN 0.661 nan 8.270 nan 0.000 0.426 182 Q N -0.338 119.462 119.800 0.000 0.000 2.050 182 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 182 Q C 1.888 177.887 176.000 -0.001 0.000 0.980 182 Q CA 2.173 57.976 55.803 0.000 0.000 0.840 182 Q CB -0.796 27.942 28.738 0.000 0.000 0.898 182 Q HN 0.427 nan 8.270 nan 0.000 0.424 183 A N 0.622 123.442 122.820 -0.001 0.000 1.883 183 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 183 A C 2.141 179.723 177.584 -0.003 0.000 1.186 183 A CA 1.822 53.858 52.037 -0.002 0.000 0.624 183 A CB -0.582 18.417 19.000 -0.002 0.000 0.822 183 A HN 0.452 nan 8.150 nan 0.000 0.444 184 R N -0.527 119.971 120.500 -0.004 0.000 2.081 184 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 184 R C 1.596 177.894 176.300 -0.005 0.000 1.131 184 R CA 1.355 57.452 56.100 -0.006 0.000 0.960 184 R CB -0.452 29.842 30.300 -0.009 0.000 0.856 184 R HN 0.457 nan 8.270 nan 0.000 0.436 185 D N 0.758 121.156 120.400 -0.003 0.000 2.182 185 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 185 D C 1.635 177.934 176.300 -0.002 0.000 0.986 185 D CA 1.132 55.131 54.000 -0.002 0.000 0.847 185 D CB 0.000 40.800 40.800 0.000 0.000 0.942 185 D HN 0.231 nan 8.370 nan 0.000 0.467 186 L N -0.011 121.211 121.223 -0.002 0.000 2.558 186 L HA 0.055 4.395 4.340 -0.000 0.000 0.225 186 L C 2.071 178.940 176.870 -0.002 0.000 1.128 186 L CA 0.277 55.116 54.840 -0.001 0.000 0.868 186 L CB 0.040 42.098 42.059 -0.001 0.000 1.006 186 L HN -0.064 nan 8.230 nan 0.000 0.454 187 Q N -0.478 119.321 119.800 -0.003 0.000 2.259 187 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 187 Q C 1.719 177.717 176.000 -0.003 0.000 0.938 187 Q CA 0.692 56.493 55.803 -0.003 0.000 0.872 187 Q CB 0.058 28.794 28.738 -0.004 0.000 0.971 187 Q HN 0.360 nan 8.270 nan 0.000 0.494 188 N N 1.183 119.881 118.700 -0.003 0.000 2.096 188 N HA -0.251 4.489 4.740 -0.000 0.000 0.195 188 N C 1.731 177.240 175.510 -0.003 0.000 1.017 188 N CA 1.444 54.492 53.050 -0.003 0.000 0.870 188 N CB 0.079 38.564 38.487 -0.004 0.000 1.024 188 N HN 0.031 nan 8.380 nan 0.000 0.434 189 R N -0.220 120.279 120.500 -0.002 0.000 2.057 189 R HA 0.058 4.398 4.340 -0.000 0.000 0.229 189 R C 1.975 178.274 176.300 -0.001 0.000 1.136 189 R CA 1.488 57.587 56.100 -0.001 0.000 0.952 189 R CB -0.470 29.829 30.300 -0.001 0.000 0.848 189 R HN 0.271 nan 8.270 nan 0.000 0.430 190 S N -0.492 115.207 115.700 -0.002 0.000 2.345 190 S HA 0.061 4.531 4.470 -0.000 0.000 0.219 190 S C 1.079 175.678 174.600 -0.002 0.000 1.031 190 S CA 0.985 59.184 58.200 -0.001 0.000 0.984 190 S CB -0.177 63.023 63.200 -0.001 0.000 0.874 190 S HN 0.534 nan 8.310 nan 0.000 0.451 191 G N 0.000 108.799 108.800 -0.002 0.000 5.446 191 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 191 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 191 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925