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 3kyi_1_B DATA FIRST_RESID 1 DATA SEQUENCE SPYNVMIVDD AAMMRLYIAS FIKTLPDFKV VAQAANGQEA LDKLAAQPNV DATA SEQUENCE DLILLNIEMX XXXXXEFLRH AKLKTRAKIC MLASXXXXXX XXXXXXXELG DATA SEQUENCE ADGVVAKPSG XXXXXXXXXX XGELARTMRT LMAA 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 0.000 174.378 174.600 -0.370 0.000 1.055 1 S CA 0.000 57.771 58.200 -0.715 0.000 1.107 1 S CB 0.000 62.901 63.200 -0.499 0.000 0.593 2 P HA 0.398 nan 4.420 nan 0.000 0.276 2 P C -1.339 175.772 177.300 -0.315 0.000 1.230 2 P CA -0.252 62.672 63.100 -0.293 0.000 0.776 2 P CB 0.155 31.779 31.700 -0.127 0.000 0.888 3 Y N 0.936 121.105 120.300 -0.219 0.000 2.377 3 Y HA 0.070 4.619 4.550 -0.001 0.000 0.330 3 Y C 1.326 177.243 175.900 0.028 0.000 1.108 3 Y CA -0.055 57.966 58.100 -0.131 0.000 1.308 3 Y CB 0.256 38.558 38.460 -0.263 0.000 1.216 3 Y HN 0.286 nan 8.280 nan 0.000 0.518 4 N N 3.248 122.064 118.700 0.192 0.000 2.442 4 N HA 0.224 4.963 4.740 -0.002 0.000 0.265 4 N C -0.902 174.724 175.510 0.193 0.000 1.138 4 N CA -0.051 53.091 53.050 0.154 0.000 0.956 4 N CB 1.239 39.785 38.487 0.099 0.000 1.067 4 N HN 0.269 nan 8.380 nan 0.000 0.474 5 V N 1.935 121.960 119.914 0.185 0.000 2.667 5 V HA 0.520 4.639 4.120 -0.002 0.000 0.308 5 V C 0.159 176.319 176.094 0.111 0.000 1.048 5 V CA -0.911 61.489 62.300 0.166 0.000 0.928 5 V CB 2.174 34.107 31.823 0.183 0.000 1.004 5 V HN 0.583 nan 8.190 nan 0.000 0.444 6 M N 4.148 123.807 119.600 0.097 0.000 2.321 6 M HA 0.653 5.133 4.480 -0.002 0.000 0.315 6 M C -1.645 174.688 176.300 0.056 0.000 1.052 6 M CA -0.522 54.823 55.300 0.075 0.000 0.936 6 M CB 1.639 34.292 32.600 0.089 0.000 1.639 6 M HN 0.611 nan 8.290 nan 0.000 0.433 7 I N 5.184 125.774 120.570 0.033 0.000 2.336 7 I HA 0.443 4.612 4.170 -0.002 0.000 0.292 7 I C -0.875 175.232 176.117 -0.017 0.000 0.991 7 I CA -0.888 60.422 61.300 0.017 0.000 1.227 7 I CB 1.507 39.521 38.000 0.023 0.000 1.366 7 I HN 0.344 nan 8.210 nan 0.000 0.466 8 V N 4.153 124.048 119.914 -0.031 0.000 2.380 8 V HA 0.536 4.655 4.120 -0.002 0.000 0.286 8 V C -0.958 175.101 176.094 -0.058 0.000 1.015 8 V CA -0.392 61.856 62.300 -0.086 0.000 0.834 8 V CB 1.247 32.966 31.823 -0.173 0.000 1.009 8 V HN 0.824 nan 8.190 nan 0.000 0.428 9 D N 1.857 122.224 120.400 -0.055 0.000 2.769 9 D HA 0.339 4.979 4.640 -0.002 0.000 0.219 9 D C 0.344 176.622 176.300 -0.038 0.000 1.245 9 D CA -0.357 53.621 54.000 -0.036 0.000 0.801 9 D CB 2.159 42.949 40.800 -0.016 0.000 1.598 9 D HN 0.528 nan 8.370 nan 0.000 0.485 10 D N 1.609 121.988 120.400 -0.034 0.000 2.264 10 D HA 0.045 4.684 4.640 -0.002 0.000 0.208 10 D C 0.509 176.796 176.300 -0.022 0.000 0.966 10 D CA 0.255 54.237 54.000 -0.030 0.000 0.864 10 D CB -0.172 40.612 40.800 -0.027 0.000 0.933 10 D HN 0.303 nan 8.370 nan 0.000 0.499 11 A N 0.045 122.855 122.820 -0.018 0.000 2.260 11 A HA 0.669 4.988 4.320 -0.002 0.000 0.308 11 A C 1.417 178.997 177.584 -0.006 0.000 1.254 11 A CA -0.046 51.983 52.037 -0.013 0.000 0.874 11 A CB 1.032 20.022 19.000 -0.016 0.000 1.153 11 A HN 0.159 nan 8.150 nan 0.000 0.527 12 A N 3.344 126.163 122.820 -0.003 0.000 1.940 12 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 12 A C 2.002 179.598 177.584 0.019 0.000 1.176 12 A CA 1.890 53.931 52.037 0.006 0.000 0.631 12 A CB -0.457 18.545 19.000 0.004 0.000 0.814 12 A HN 0.808 nan 8.150 nan 0.000 0.446 13 M N -1.635 117.974 119.600 0.015 0.000 2.080 13 M HA -0.169 4.310 4.480 -0.002 0.000 0.260 13 M C 2.256 178.586 176.300 0.049 0.000 1.068 13 M CA 2.310 57.625 55.300 0.025 0.000 1.109 13 M CB -0.672 31.927 32.600 -0.001 0.000 1.342 13 M HN 0.524 nan 8.290 nan 0.000 0.405 14 M N 0.033 119.650 119.600 0.028 0.000 2.086 14 M HA -0.168 4.311 4.480 -0.002 0.000 0.261 14 M C 2.014 178.365 176.300 0.084 0.000 1.067 14 M CA 1.801 57.128 55.300 0.045 0.000 1.116 14 M CB -0.435 32.169 32.600 0.008 0.000 1.348 14 M HN 0.125 nan 8.290 nan 0.000 0.407 15 R N -0.618 119.914 120.500 0.052 0.000 2.091 15 R HA -0.155 4.184 4.340 -0.002 0.000 0.238 15 R C 2.218 178.557 176.300 0.066 0.000 1.136 15 R CA 1.726 57.855 56.100 0.047 0.000 0.959 15 R CB -0.907 29.407 30.300 0.023 0.000 0.856 15 R HN 0.364 nan 8.270 nan 0.000 0.437 16 L N -0.317 120.952 121.223 0.076 0.000 2.093 16 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 16 L C 2.167 179.105 176.870 0.114 0.000 1.085 16 L CA 1.425 56.313 54.840 0.080 0.000 0.755 16 L CB -0.416 41.686 42.059 0.073 0.000 0.904 16 L HN 0.086 nan 8.230 nan 0.000 0.435 17 Y N -0.199 120.114 120.300 0.022 0.000 2.181 17 Y HA -0.250 4.300 4.550 -0.001 0.000 0.288 17 Y C 2.249 178.183 175.900 0.057 0.000 1.146 17 Y CA 1.945 60.062 58.100 0.029 0.000 1.164 17 Y CB -0.143 38.318 38.460 0.003 0.000 0.982 17 Y HN 0.169 nan 8.280 nan 0.000 0.515 18 I N -0.358 120.284 120.570 0.119 0.000 2.202 18 I HA -0.297 3.872 4.170 -0.002 0.000 0.242 18 I C 2.646 178.808 176.117 0.075 0.000 1.091 18 I CA 1.226 62.574 61.300 0.080 0.000 1.368 18 I CB -0.771 37.277 38.000 0.079 0.000 1.058 18 I HN 0.251 nan 8.210 nan 0.000 0.410 19 A N 0.061 122.914 122.820 0.055 0.000 1.940 19 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 19 A C 2.469 180.063 177.584 0.017 0.000 1.176 19 A CA 2.277 54.337 52.037 0.039 0.000 0.631 19 A CB -0.712 18.309 19.000 0.036 0.000 0.814 19 A HN 0.412 nan 8.150 nan 0.000 0.446 20 S N -1.424 114.273 115.700 -0.005 0.000 2.383 20 S HA -0.065 4.404 4.470 -0.002 0.000 0.227 20 S C 1.626 176.201 174.600 -0.042 0.000 1.026 20 S CA 1.255 59.432 58.200 -0.038 0.000 0.981 20 S CB -0.428 62.727 63.200 -0.075 0.000 0.818 20 S HN 0.646 nan 8.310 nan 0.000 0.472 21 F N 2.554 122.384 119.950 -0.201 0.000 2.163 21 F HA 0.008 4.534 4.527 -0.001 0.000 0.297 21 F C 1.706 177.454 175.800 -0.087 0.000 1.094 21 F CA 0.927 58.821 58.000 -0.177 0.000 1.290 21 F CB -0.180 38.685 39.000 -0.225 0.000 1.017 21 F HN 0.061 nan 8.300 nan 0.000 0.483 22 I N 0.574 121.109 120.570 -0.059 0.000 2.394 22 I HA -0.234 3.935 4.170 -0.002 0.000 0.251 22 I C 2.286 178.353 176.117 -0.084 0.000 1.136 22 I CA 1.147 62.398 61.300 -0.082 0.000 1.425 22 I CB -1.575 36.447 38.000 0.037 0.000 1.079 22 I HN 0.218 nan 8.210 nan 0.000 0.425 23 K N 1.036 121.394 120.400 -0.070 0.000 2.147 23 K HA -0.182 4.137 4.320 -0.002 0.000 0.205 23 K C 2.040 178.588 176.600 -0.087 0.000 1.049 23 K CA 1.959 58.214 56.287 -0.054 0.000 0.936 23 K CB 0.056 32.533 32.500 -0.038 0.000 0.722 23 K HN 0.506 nan 8.250 nan 0.000 0.446 24 T N -1.401 113.057 114.554 -0.160 0.000 3.067 24 T HA 0.095 4.444 4.350 -0.002 0.000 0.261 24 T C 0.818 175.407 174.700 -0.187 0.000 1.110 24 T CA -0.040 61.955 62.100 -0.175 0.000 1.113 24 T CB -0.073 68.668 68.868 -0.213 0.000 0.917 24 T HN -0.013 nan 8.240 nan 0.000 0.499 25 L N 2.803 123.901 121.223 -0.208 0.000 2.319 25 L HA 0.331 4.670 4.340 -0.002 0.000 0.280 25 L C -1.312 175.550 176.870 -0.014 0.000 1.099 25 L CA -2.019 52.755 54.840 -0.110 0.000 0.828 25 L CB 1.299 43.323 42.059 -0.060 0.000 1.150 25 L HN 0.016 nan 8.230 nan 0.000 0.442 26 P HA -0.022 nan 4.420 nan 0.000 0.245 26 P C 0.349 177.633 177.300 -0.028 0.000 1.203 26 P CA 0.428 63.518 63.100 -0.016 0.000 0.792 26 P CB 0.224 31.909 31.700 -0.025 0.000 0.997 27 D N -1.275 119.122 120.400 -0.005 0.000 2.360 27 D HA 0.024 4.663 4.640 -0.002 0.000 0.210 27 D C -0.008 176.124 176.300 -0.280 0.000 1.047 27 D CA -0.036 53.884 54.000 -0.133 0.000 0.854 27 D CB -0.370 40.363 40.800 -0.112 0.000 0.936 27 D HN 0.116 nan 8.370 nan 0.000 0.514 28 F N 0.300 120.290 119.950 0.066 0.000 2.563 28 F HA 0.490 5.016 4.527 -0.001 0.000 0.316 28 F C 0.193 176.010 175.800 0.029 0.000 1.076 28 F CA -1.075 56.977 58.000 0.087 0.000 0.921 28 F CB 2.588 41.634 39.000 0.077 0.000 1.209 28 F HN -0.378 nan 8.300 nan 0.000 0.462 29 K N 1.835 122.371 120.400 0.228 0.000 2.513 29 K HA 0.617 4.936 4.320 -0.002 0.000 0.251 29 K C -1.896 174.778 176.600 0.124 0.000 0.939 29 K CA -0.629 55.730 56.287 0.121 0.000 0.793 29 K CB 2.230 34.765 32.500 0.059 0.000 1.241 29 K HN 0.480 nan 8.250 nan 0.000 0.431 30 V N 5.080 125.046 119.914 0.086 0.000 2.488 30 V HA 0.053 4.173 4.120 -0.002 0.000 0.277 30 V C 1.078 177.207 176.094 0.058 0.000 1.046 30 V CA -0.069 62.275 62.300 0.074 0.000 0.986 30 V CB 1.113 32.970 31.823 0.056 0.000 0.989 30 V HN 0.726 nan 8.190 nan 0.000 0.475 31 V N 2.181 122.132 119.914 0.062 0.000 3.570 31 V HA 0.732 4.851 4.120 -0.002 0.000 0.257 31 V C 0.584 176.703 176.094 0.042 0.000 1.272 31 V CA 0.662 62.992 62.300 0.049 0.000 1.079 31 V CB 0.210 32.065 31.823 0.054 0.000 0.829 31 V HN 0.861 nan 8.190 nan 0.000 0.454 32 A N -0.118 122.729 122.820 0.044 0.000 2.547 32 A HA 0.786 5.105 4.320 -0.002 0.000 0.297 32 A C -1.191 176.407 177.584 0.024 0.000 1.056 32 A CA -0.557 51.499 52.037 0.032 0.000 0.688 32 A CB 1.768 20.790 19.000 0.036 0.000 1.282 32 A HN 0.344 nan 8.150 nan 0.000 0.400 33 Q N 0.188 119.994 119.800 0.010 0.000 2.321 33 Q HA 0.665 5.005 4.340 -0.002 0.000 0.270 33 Q C -0.769 175.219 176.000 -0.020 0.000 1.032 33 Q CA -0.609 55.194 55.803 -0.000 0.000 0.784 33 Q CB 2.469 31.211 28.738 0.007 0.000 1.264 33 Q HN 1.107 nan 8.270 nan 0.000 0.448 34 A N 1.059 123.852 122.820 -0.044 0.000 2.393 34 A HA 0.767 5.086 4.320 -0.002 0.000 0.306 34 A C -0.042 177.493 177.584 -0.082 0.000 1.050 34 A CA -0.204 51.788 52.037 -0.074 0.000 0.724 34 A CB 1.460 20.385 19.000 -0.125 0.000 1.248 34 A HN 0.814 nan 8.150 nan 0.000 0.424 35 A N 2.336 125.114 122.820 -0.071 0.000 1.911 35 A HA 0.233 4.552 4.320 -0.002 0.000 0.212 35 A C 0.842 178.378 177.584 -0.080 0.000 1.189 35 A CA 1.470 53.470 52.037 -0.061 0.000 0.639 35 A CB -0.427 18.548 19.000 -0.041 0.000 0.839 35 A HN 1.073 nan 8.150 nan 0.000 0.449 36 N N -3.481 115.160 118.700 -0.098 0.000 2.653 36 N HA 0.509 5.248 4.740 -0.002 0.000 0.294 36 N C 0.985 176.390 175.510 -0.175 0.000 1.305 36 N CA -0.106 52.881 53.050 -0.105 0.000 0.827 36 N CB 0.599 39.048 38.487 -0.064 0.000 1.415 36 N HN -0.064 nan 8.380 nan 0.000 0.546 37 G N -0.740 107.973 108.800 -0.146 0.000 2.421 37 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.216 37 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.216 37 G C 1.269 176.105 174.900 -0.107 0.000 1.171 37 G CA 1.048 46.048 45.100 -0.166 0.000 0.775 37 G HN 0.622 nan 8.290 nan 0.000 0.543 38 Q N 0.530 120.296 119.800 -0.057 0.000 2.084 38 Q HA -0.043 4.296 4.340 -0.002 0.000 0.202 38 Q C 2.297 178.271 176.000 -0.043 0.000 0.978 38 Q CA 2.020 57.801 55.803 -0.037 0.000 0.844 38 Q CB -0.473 28.245 28.738 -0.033 0.000 0.898 38 Q HN 0.655 nan 8.270 nan 0.000 0.426 39 E N -1.053 119.105 120.200 -0.069 0.000 2.110 39 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 39 E C 1.657 178.211 176.600 -0.078 0.000 0.988 39 E CA 0.944 57.306 56.400 -0.063 0.000 0.804 39 E CB -0.187 29.472 29.700 -0.068 0.000 0.745 39 E HN 0.468 nan 8.360 nan 0.000 0.458 40 A N 0.588 123.305 122.820 -0.172 0.000 2.015 40 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 40 A C 2.080 179.682 177.584 0.029 0.000 1.163 40 A CA 0.861 52.756 52.037 -0.235 0.000 0.646 40 A CB -0.407 18.096 19.000 -0.828 0.000 0.806 40 A HN 0.243 nan 8.150 nan 0.000 0.448 41 L N -0.595 120.691 121.223 0.105 0.000 2.044 41 L HA -0.132 4.207 4.340 -0.002 0.000 0.205 41 L C 2.042 178.967 176.870 0.092 0.000 1.075 41 L CA 1.237 56.187 54.840 0.183 0.000 0.747 41 L CB -0.654 41.477 42.059 0.120 0.000 0.903 41 L HN 0.252 nan 8.230 nan 0.000 0.435 42 D N 0.282 120.707 120.400 0.042 0.000 2.123 42 D HA -0.162 4.477 4.640 -0.002 0.000 0.196 42 D C 2.175 178.494 176.300 0.032 0.000 0.992 42 D CA 1.099 55.115 54.000 0.026 0.000 0.833 42 D CB -0.137 40.667 40.800 0.007 0.000 0.954 42 D HN 0.185 nan 8.370 nan 0.000 0.455 43 K N 0.311 120.729 120.400 0.031 0.000 2.097 43 K HA -0.059 4.260 4.320 -0.002 0.000 0.205 43 K C 2.195 178.829 176.600 0.056 0.000 1.050 43 K CA 0.153 56.460 56.287 0.034 0.000 0.938 43 K CB -0.536 31.976 32.500 0.020 0.000 0.718 43 K HN 0.144 nan 8.250 nan 0.000 0.442 44 L N 1.088 122.364 121.223 0.088 0.000 2.141 44 L HA -0.043 4.296 4.340 -0.002 0.000 0.209 44 L C 2.159 179.075 176.870 0.076 0.000 1.094 44 L CA 1.370 56.274 54.840 0.107 0.000 0.763 44 L CB -0.511 41.652 42.059 0.174 0.000 0.908 44 L HN 0.117 nan 8.230 nan 0.000 0.437 45 A N -1.058 121.801 122.820 0.065 0.000 1.968 45 A HA 0.018 4.337 4.320 -0.002 0.000 0.217 45 A C 2.384 179.990 177.584 0.037 0.000 1.169 45 A CA 1.326 53.390 52.037 0.046 0.000 0.638 45 A CB -0.755 18.269 19.000 0.039 0.000 0.812 45 A HN 0.465 nan 8.150 nan 0.000 0.446 46 A N -1.331 121.510 122.820 0.036 0.000 1.898 46 A HA 0.096 4.415 4.320 -0.002 0.000 0.214 46 A C 1.123 178.726 177.584 0.030 0.000 1.183 46 A CA 0.959 53.013 52.037 0.029 0.000 0.622 46 A CB -0.078 18.937 19.000 0.025 0.000 0.824 46 A HN 0.466 nan 8.150 nan 0.000 0.444 47 Q N -0.638 119.185 119.800 0.038 0.000 2.381 47 Q HA 0.357 4.696 4.340 -0.002 0.000 0.263 47 Q C -2.182 173.846 176.000 0.046 0.000 1.030 47 Q CA -1.909 53.918 55.803 0.040 0.000 0.772 47 Q CB 2.152 30.916 28.738 0.043 0.000 1.232 47 Q HN 0.276 nan 8.270 nan 0.000 0.476 48 P HA -0.034 nan 4.420 nan 0.000 0.235 48 P C 0.008 177.334 177.300 0.043 0.000 1.177 48 P CA 0.543 63.666 63.100 0.039 0.000 0.785 48 P CB 0.396 32.114 31.700 0.030 0.000 0.885 49 N N -0.251 118.474 118.700 0.042 0.000 2.575 49 N HA -0.016 4.723 4.740 -0.002 0.000 0.192 49 N C 0.073 175.622 175.510 0.066 0.000 1.200 49 N CA 0.011 53.089 53.050 0.045 0.000 0.897 49 N CB -1.336 37.170 38.487 0.032 0.000 0.990 49 N HN -0.106 nan 8.380 nan 0.000 0.449 50 V N 1.316 121.274 119.914 0.073 0.000 2.493 50 V HA -0.059 4.060 4.120 -0.002 0.000 0.292 50 V C 0.814 176.971 176.094 0.104 0.000 1.016 50 V CA 0.348 62.705 62.300 0.094 0.000 1.097 50 V CB 0.633 32.513 31.823 0.095 0.000 0.947 50 V HN 0.325 nan 8.190 nan 0.000 0.479 51 D N 3.121 123.605 120.400 0.139 0.000 2.262 51 D HA 0.152 4.791 4.640 -0.002 0.000 0.212 51 D C 0.241 176.611 176.300 0.117 0.000 0.964 51 D CA 0.740 54.830 54.000 0.149 0.000 0.875 51 D CB 0.898 41.852 40.800 0.256 0.000 0.996 51 D HN 0.359 nan 8.370 nan 0.000 0.497 52 L N 0.673 121.980 121.223 0.139 0.000 2.422 52 L HA 0.435 4.774 4.340 -0.002 0.000 0.264 52 L C -1.643 175.291 176.870 0.107 0.000 0.984 52 L CA -0.534 54.372 54.840 0.111 0.000 0.819 52 L CB 2.653 44.788 42.059 0.126 0.000 1.330 52 L HN -0.240 nan 8.230 nan 0.000 0.410 53 I N 5.229 125.856 120.570 0.096 0.000 2.382 53 I HA 0.342 4.511 4.170 -0.002 0.000 0.286 53 I C -0.865 175.306 176.117 0.091 0.000 1.002 53 I CA -0.292 61.078 61.300 0.117 0.000 1.135 53 I CB 1.630 39.737 38.000 0.178 0.000 1.288 53 I HN 0.399 nan 8.210 nan 0.000 0.448 54 L N 7.256 128.520 121.223 0.069 0.000 2.288 54 L HA 0.370 4.710 4.340 -0.002 0.000 0.283 54 L C -0.531 176.366 176.870 0.046 0.000 1.072 54 L CA -0.380 54.485 54.840 0.042 0.000 0.862 54 L CB 0.674 42.744 42.059 0.019 0.000 1.245 54 L HN 0.435 nan 8.230 nan 0.000 0.432 55 L N 4.224 125.485 121.223 0.064 0.000 2.307 55 L HA 0.385 4.724 4.340 -0.002 0.000 0.282 55 L C 0.088 176.982 176.870 0.038 0.000 1.051 55 L CA 0.164 55.045 54.840 0.068 0.000 0.804 55 L CB 1.367 43.515 42.059 0.149 0.000 1.197 55 L HN 0.510 nan 8.230 nan 0.000 0.431 56 N N 3.873 122.584 118.700 0.019 0.000 2.509 56 N HA 0.140 4.879 4.740 -0.002 0.000 0.287 56 N C 1.033 176.555 175.510 0.020 0.000 1.121 56 N CA -0.850 52.206 53.050 0.009 0.000 0.977 56 N CB 0.911 39.394 38.487 -0.007 0.000 1.167 56 N HN 0.615 nan 8.380 nan 0.000 0.476 57 I N 1.556 122.135 120.570 0.015 0.000 2.069 57 I HA -0.213 3.956 4.170 -0.002 0.000 0.237 57 I C 0.442 176.572 176.117 0.021 0.000 1.053 57 I CA 1.892 63.203 61.300 0.019 0.000 1.311 57 I CB -1.017 36.989 38.000 0.010 0.000 1.030 57 I HN 0.644 nan 8.210 nan 0.000 0.398 58 E N -0.717 119.490 120.200 0.011 0.000 2.288 58 E HA 0.644 4.993 4.350 -0.002 0.000 0.268 58 E C -0.645 175.955 176.600 -0.000 0.000 0.885 58 E CA -0.368 56.038 56.400 0.010 0.000 0.767 58 E CB 2.829 32.532 29.700 0.006 0.000 1.220 58 E HN 0.045 nan 8.360 nan 0.000 0.427 67 F N 3.006 123.032 119.950 0.127 0.000 2.186 67 F HA 0.044 4.570 4.527 -0.002 0.000 0.299 67 F C 2.262 178.136 175.800 0.124 0.000 1.090 67 F CA 1.371 59.462 58.000 0.152 0.000 1.307 67 F CB -0.212 38.834 39.000 0.076 0.000 1.019 67 F HN 0.062 nan 8.300 nan 0.000 0.489 68 L N 0.624 121.773 121.223 -0.123 0.000 2.129 68 L HA -0.243 4.097 4.340 -0.002 0.000 0.212 68 L C 2.538 179.276 176.870 -0.220 0.000 1.087 68 L CA 1.623 56.330 54.840 -0.221 0.000 0.757 68 L CB -0.419 41.611 42.059 -0.047 0.000 0.896 68 L HN 0.094 nan 8.230 nan 0.000 0.434 69 R N -1.622 118.775 120.500 -0.172 0.000 2.066 69 R HA -0.135 4.204 4.340 -0.002 0.000 0.232 69 R C 2.287 178.415 176.300 -0.287 0.000 1.131 69 R CA 1.598 57.559 56.100 -0.231 0.000 0.955 69 R CB -0.622 29.505 30.300 -0.289 0.000 0.851 69 R HN 0.527 nan 8.270 nan 0.000 0.432 70 H N -0.020 118.957 119.070 -0.154 0.000 2.363 70 H HA 0.089 4.644 4.556 -0.002 0.000 0.301 70 H C 2.146 177.349 175.328 -0.208 0.000 1.074 70 H CA 1.272 57.239 56.048 -0.135 0.000 1.354 70 H CB -0.175 29.547 29.762 -0.067 0.000 1.397 70 H HN 0.291 nan 8.280 nan 0.000 0.516 71 A N 2.149 124.781 122.820 -0.313 0.000 1.883 71 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 71 A C 2.319 179.788 177.584 -0.191 0.000 1.186 71 A CA 1.418 53.219 52.037 -0.394 0.000 0.624 71 A CB -0.232 18.249 19.000 -0.866 0.000 0.822 71 A HN 0.180 nan 8.150 nan 0.000 0.444 72 K N -0.323 119.974 120.400 -0.171 0.000 2.147 72 K HA -0.040 4.279 4.320 -0.002 0.000 0.205 72 K C 1.725 178.286 176.600 -0.065 0.000 1.049 72 K CA 1.088 57.315 56.287 -0.100 0.000 0.936 72 K CB -0.446 31.998 32.500 -0.093 0.000 0.722 72 K HN 0.586 nan 8.250 nan 0.000 0.446 73 L N 0.252 121.437 121.223 -0.063 0.000 2.395 73 L HA -0.080 4.259 4.340 -0.002 0.000 0.218 73 L C 2.036 178.897 176.870 -0.015 0.000 1.130 73 L CA 0.933 55.752 54.840 -0.034 0.000 0.826 73 L CB -0.114 41.928 42.059 -0.029 0.000 0.941 73 L HN 0.049 nan 8.230 nan 0.000 0.451 74 K N -1.413 118.977 120.400 -0.016 0.000 2.214 74 K HA 0.100 4.419 4.320 -0.002 0.000 0.201 74 K C 0.833 177.436 176.600 0.005 0.000 1.049 74 K CA 0.534 56.823 56.287 0.003 0.000 0.978 74 K CB 0.393 32.902 32.500 0.015 0.000 0.842 74 K HN 0.026 nan 8.250 nan 0.000 0.474 75 T N -0.750 113.800 114.554 -0.006 0.000 2.896 75 T HA 0.316 4.665 4.350 -0.002 0.000 0.297 75 T C -0.431 174.268 174.700 -0.002 0.000 1.108 75 T CA -0.752 61.352 62.100 0.007 0.000 1.004 75 T CB 1.528 70.412 68.868 0.026 0.000 1.159 75 T HN -0.031 nan 8.240 nan 0.000 0.499 76 R N 1.245 121.751 120.500 0.010 0.000 2.334 76 R HA 0.383 4.722 4.340 -0.002 0.000 0.220 76 R C 0.828 177.137 176.300 0.015 0.000 0.917 76 R CA -0.215 55.890 56.100 0.008 0.000 1.073 76 R CB 0.076 30.384 30.300 0.012 0.000 1.056 76 R HN 0.639 nan 8.270 nan 0.000 0.506 77 A N 1.934 124.769 122.820 0.025 0.000 2.498 77 A HA 0.040 4.359 4.320 -0.002 0.000 0.239 77 A C 0.058 177.658 177.584 0.027 0.000 1.068 77 A CA 0.106 52.166 52.037 0.038 0.000 0.766 77 A CB 0.326 19.361 19.000 0.059 0.000 1.003 77 A HN 0.028 nan 8.150 nan 0.000 0.497 78 K N 2.127 122.545 120.400 0.029 0.000 2.383 78 K HA 0.249 4.568 4.320 -0.002 0.000 0.286 78 K C -0.525 176.093 176.600 0.031 0.000 1.051 78 K CA 0.408 56.707 56.287 0.020 0.000 0.974 78 K CB 0.531 33.037 32.500 0.010 0.000 0.968 78 K HN 0.560 nan 8.250 nan 0.000 0.475 79 I N 2.017 122.602 120.570 0.025 0.000 2.365 79 I HA 0.145 4.314 4.170 -0.002 0.000 0.291 79 I C 0.181 176.317 176.117 0.030 0.000 1.004 79 I CA -0.619 60.704 61.300 0.039 0.000 1.311 79 I CB 1.283 39.305 38.000 0.036 0.000 1.401 79 I HN 0.449 nan 8.210 nan 0.000 0.491 80 C N 8.055 127.376 119.300 0.035 0.000 2.482 80 C HA 0.620 5.079 4.460 -0.002 0.000 0.317 80 C C -0.078 174.926 174.990 0.024 0.000 1.197 80 C CA -0.804 58.225 59.018 0.019 0.000 1.432 80 C CB 1.027 28.768 27.740 0.002 0.000 2.062 80 C HN 0.657 nan 8.230 nan 0.000 0.471 81 M N 5.083 124.693 119.600 0.017 0.000 2.288 81 M HA 0.529 5.008 4.480 -0.002 0.000 0.334 81 M C -0.578 175.725 176.300 0.004 0.000 1.150 81 M CA -0.256 55.054 55.300 0.017 0.000 1.118 81 M CB 0.784 33.393 32.600 0.015 0.000 1.501 81 M HN 0.508 nan 8.290 nan 0.000 0.462 82 L N 1.768 122.994 121.223 0.004 0.000 2.381 82 L HA 0.791 5.130 4.340 -0.002 0.000 0.274 82 L C -0.516 176.349 176.870 -0.008 0.000 0.988 82 L CA -0.616 54.219 54.840 -0.007 0.000 0.824 82 L CB 1.910 43.965 42.059 -0.006 0.000 1.263 82 L HN 0.829 nan 8.230 nan 0.000 0.410 83 A N 2.218 125.030 122.820 -0.014 0.000 2.374 83 A HA 0.804 5.123 4.320 -0.002 0.000 0.305 83 A C -0.285 177.286 177.584 -0.023 0.000 1.053 83 A CA -0.466 51.562 52.037 -0.015 0.000 0.726 83 A CB 1.544 20.537 19.000 -0.012 0.000 1.229 83 A HN 0.596 nan 8.150 nan 0.000 0.431 99 L N -0.219 121.005 121.223 0.002 0.000 2.371 99 L HA 0.819 5.158 4.340 -0.002 0.000 0.272 99 L C 0.932 177.802 176.870 0.000 0.000 1.124 99 L CA 0.839 55.678 54.840 -0.000 0.000 0.816 99 L CB 1.569 43.627 42.059 -0.002 0.000 1.129 99 L HN 0.369 nan 8.230 nan 0.000 0.448 100 G N 1.014 109.812 108.800 -0.004 0.000 3.349 100 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.202 100 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.202 100 G C 0.329 175.225 174.900 -0.006 0.000 1.588 100 G CA 0.174 45.270 45.100 -0.007 0.000 1.198 100 G HN 1.211 nan 8.290 nan 0.000 0.588 101 A N 0.747 123.569 122.820 0.003 0.000 2.366 101 A HA 0.580 4.899 4.320 -0.002 0.000 0.249 101 A C 0.981 178.567 177.584 0.003 0.000 1.084 101 A CA 1.185 53.226 52.037 0.006 0.000 0.794 101 A CB 0.212 19.222 19.000 0.018 0.000 1.034 101 A HN 0.462 nan 8.150 nan 0.000 0.491 102 D N 0.165 120.567 120.400 0.003 0.000 2.103 102 D HA 0.246 4.885 4.640 -0.002 0.000 0.199 102 D C 1.033 177.334 176.300 0.000 0.000 0.978 102 D CA 1.995 55.995 54.000 0.000 0.000 0.829 102 D CB -0.001 40.799 40.800 0.000 0.000 0.981 102 D HN 0.711 nan 8.370 nan 0.000 0.464 103 G N -1.013 107.787 108.800 0.001 0.000 2.730 103 G HA2 0.552 4.512 3.960 -0.002 0.000 0.289 103 G HA3 0.552 4.512 3.960 -0.002 0.000 0.289 103 G C -1.809 173.090 174.900 -0.002 0.000 1.341 103 G CA -0.548 44.551 45.100 -0.002 0.000 0.932 103 G HN 0.072 nan 8.290 nan 0.000 0.481 104 V N 0.201 120.112 119.914 -0.005 0.000 2.569 104 V HA 0.672 4.791 4.120 -0.002 0.000 0.301 104 V C -1.046 175.040 176.094 -0.013 0.000 1.044 104 V CA -0.478 61.818 62.300 -0.007 0.000 0.874 104 V CB 1.606 33.426 31.823 -0.004 0.000 1.002 104 V HN 0.693 nan 8.190 nan 0.000 0.424 105 V N 5.675 125.578 119.914 -0.019 0.000 2.680 105 V HA 0.845 4.964 4.120 -0.002 0.000 0.309 105 V C 0.527 176.603 176.094 -0.030 0.000 1.052 105 V CA -0.439 61.844 62.300 -0.029 0.000 0.908 105 V CB 1.675 33.473 31.823 -0.042 0.000 1.001 105 V HN 1.119 nan 8.190 nan 0.000 0.431 106 A N 3.107 125.907 122.820 -0.034 0.000 2.371 106 A HA 0.472 4.792 4.320 -0.002 0.000 0.257 106 A C 0.269 177.826 177.584 -0.045 0.000 1.089 106 A CA -0.341 51.675 52.037 -0.035 0.000 0.794 106 A CB 0.059 19.038 19.000 -0.034 0.000 1.029 106 A HN 0.859 nan 8.150 nan 0.000 0.488 107 K N 2.538 122.914 120.400 -0.041 0.000 2.451 107 K HA 0.221 4.541 4.320 -0.002 0.000 0.280 107 K C -2.013 174.555 176.600 -0.052 0.000 1.020 107 K CA -0.861 55.400 56.287 -0.043 0.000 1.008 107 K CB 0.171 32.647 32.500 -0.040 0.000 0.917 107 K HN 0.579 nan 8.250 nan 0.000 0.478 108 P HA 0.000 nan 4.420 nan 0.000 0.272 108 P C -1.049 176.221 177.300 -0.051 0.000 1.230 108 P CA -0.404 62.683 63.100 -0.023 0.000 0.788 108 P CB 0.916 32.638 31.700 0.037 0.000 0.949 109 S N -0.348 115.328 115.700 -0.040 0.000 2.614 109 S HA 0.651 5.120 4.470 -0.002 0.000 0.288 109 S C 0.178 174.770 174.600 -0.015 0.000 1.137 109 S CA -0.720 57.429 58.200 -0.086 0.000 0.992 109 S CB 1.466 64.623 63.200 -0.071 0.000 1.026 109 S HN 0.638 nan 8.310 nan 0.000 0.486 123 E N 0.439 120.609 120.200 -0.050 0.000 2.106 123 E HA -0.036 4.313 4.350 -0.002 0.000 0.192 123 E C 2.464 179.040 176.600 -0.041 0.000 0.984 123 E CA 1.284 57.663 56.400 -0.035 0.000 0.806 123 E CB 0.051 29.723 29.700 -0.048 0.000 0.750 123 E HN 0.352 nan 8.360 nan 0.000 0.458 124 L N 1.033 122.193 121.223 -0.106 0.000 2.046 124 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 124 L C 2.388 179.255 176.870 -0.004 0.000 1.077 124 L CA 2.206 56.989 54.840 -0.095 0.000 0.747 124 L CB -0.685 41.247 42.059 -0.211 0.000 0.896 124 L HN 0.101 nan 8.230 nan 0.000 0.432 125 A N -0.393 122.508 122.820 0.135 0.000 1.948 125 A HA -0.250 4.069 4.320 -0.002 0.000 0.220 125 A C 2.408 180.045 177.584 0.088 0.000 1.177 125 A CA 1.972 54.111 52.037 0.171 0.000 0.636 125 A CB -0.573 18.607 19.000 0.300 0.000 0.815 125 A HN 0.539 nan 8.150 nan 0.000 0.449 126 R N -1.407 119.135 120.500 0.070 0.000 2.062 126 R HA -0.104 4.235 4.340 -0.002 0.000 0.231 126 R C 2.595 178.917 176.300 0.037 0.000 1.136 126 R CA 1.861 57.994 56.100 0.055 0.000 0.948 126 R CB -0.840 29.484 30.300 0.039 0.000 0.845 126 R HN 0.626 nan 8.270 nan 0.000 0.430 127 T N -0.020 114.540 114.554 0.010 0.000 2.915 127 T HA -0.078 4.271 4.350 -0.002 0.000 0.269 127 T C 1.878 176.569 174.700 -0.014 0.000 1.071 127 T CA 0.964 63.063 62.100 -0.003 0.000 1.132 127 T CB 0.027 68.887 68.868 -0.012 0.000 0.878 127 T HN 0.103 nan 8.240 nan 0.000 0.479 128 M N -0.134 119.433 119.600 -0.054 0.000 2.132 128 M HA 0.063 4.542 4.480 -0.002 0.000 0.263 128 M C 2.704 179.065 176.300 0.102 0.000 1.065 128 M CA 1.493 56.712 55.300 -0.135 0.000 1.122 128 M CB -0.151 32.131 32.600 -0.531 0.000 1.365 128 M HN 0.214 nan 8.290 nan 0.000 0.411 129 R N -0.317 120.288 120.500 0.176 0.000 2.073 129 R HA -0.094 4.245 4.340 -0.002 0.000 0.229 129 R C 2.356 178.716 176.300 0.100 0.000 1.120 129 R CA 1.972 58.214 56.100 0.237 0.000 0.967 129 R CB -0.623 29.803 30.300 0.211 0.000 0.862 129 R HN 0.498 nan 8.270 nan 0.000 0.436 130 T N -0.515 114.076 114.554 0.061 0.000 2.821 130 T HA -0.074 4.275 4.350 -0.002 0.000 0.267 130 T C 1.954 176.662 174.700 0.014 0.000 1.046 130 T CA 0.893 63.012 62.100 0.031 0.000 1.139 130 T CB -0.263 68.620 68.868 0.024 0.000 0.871 130 T HN 0.101 nan 8.240 nan 0.000 0.454 131 L N -0.416 120.814 121.223 0.011 0.000 2.093 131 L HA 0.038 4.377 4.340 -0.002 0.000 0.208 131 L C 2.841 179.689 176.870 -0.036 0.000 1.085 131 L CA 0.875 55.711 54.840 -0.007 0.000 0.755 131 L CB -0.478 41.579 42.059 -0.004 0.000 0.904 131 L HN 0.215 nan 8.230 nan 0.000 0.435 132 M N -0.800 118.755 119.600 -0.074 0.000 2.319 132 M HA -0.034 4.445 4.480 -0.002 0.000 0.265 132 M C 2.454 178.674 176.300 -0.132 0.000 1.068 132 M CA 1.387 56.550 55.300 -0.229 0.000 1.118 132 M CB -1.373 30.847 32.600 -0.633 0.000 1.395 132 M HN 0.225 nan 8.290 nan 0.000 0.435 133 A N 0.176 122.966 122.820 -0.050 0.000 1.929 133 A HA 0.319 4.638 4.320 -0.002 0.000 0.216 133 A C 1.559 179.143 177.584 0.000 0.000 1.176 133 A CA 1.171 53.206 52.037 -0.005 0.000 0.628 133 A CB -0.589 18.419 19.000 0.014 0.000 0.816 133 A HN 0.411 nan 8.150 nan 0.000 0.444 134 A N 0.000 122.817 122.820 -0.006 0.000 2.254 134 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 134 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 134 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486