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 3k04_1_B DATA FIRST_RESID 19 DATA SEQUENCE AKDKEFQVLF VLTILTLISG TIFYSTVEGL RPIDALYFSV VTLTTVGDTP DATA SEQUENCE PPQTDFGKIF TILYIFIGIG LVFGFIHKLA VNVQLPSILS NLVPR 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.618 177.584 0.057 0.000 1.274 19 A CA 0.000 52.062 52.037 0.042 0.000 0.836 19 A CB 0.000 19.021 19.000 0.035 0.000 0.831 20 K N 0.703 121.134 120.400 0.052 0.000 2.288 20 K HA -0.149 4.179 4.320 0.014 0.000 0.201 20 K C 1.483 178.140 176.600 0.096 0.000 1.048 20 K CA 1.766 58.092 56.287 0.066 0.000 0.956 20 K CB -0.039 32.485 32.500 0.039 0.000 0.746 20 K HN 0.503 nan 8.250 nan 0.000 0.461 21 D N 0.776 121.224 120.400 0.081 0.000 2.162 21 D HA -0.181 4.467 4.640 0.014 0.000 0.203 21 D C 1.762 178.158 176.300 0.160 0.000 0.967 21 D CA 1.236 55.300 54.000 0.106 0.000 0.840 21 D CB 0.035 40.869 40.800 0.056 0.000 0.972 21 D HN 0.135 nan 8.370 nan 0.000 0.482 22 K N 0.213 120.682 120.400 0.115 0.000 2.167 22 K HA -0.115 4.213 4.320 0.014 0.000 0.203 22 K C 2.092 178.764 176.600 0.119 0.000 1.052 22 K CA 0.832 57.183 56.287 0.106 0.000 0.956 22 K CB -0.047 32.495 32.500 0.071 0.000 0.735 22 K HN 0.217 nan 8.250 nan 0.000 0.451 23 E N 0.026 120.303 120.200 0.128 0.000 2.058 23 E HA -0.237 4.121 4.350 0.014 0.000 0.194 23 E C 1.813 178.520 176.600 0.178 0.000 0.997 23 E CA 1.274 57.752 56.400 0.131 0.000 0.801 23 E CB -0.253 29.523 29.700 0.127 0.000 0.746 23 E HN 0.387 nan 8.360 nan 0.000 0.450 24 F N 1.489 121.495 119.950 0.094 0.000 2.134 24 F HA -0.182 4.353 4.527 0.013 0.000 0.299 24 F C 2.325 178.255 175.800 0.218 0.000 1.097 24 F CA 1.749 59.833 58.000 0.141 0.000 1.264 24 F CB -0.063 38.977 39.000 0.066 0.000 1.001 24 F HN 0.043 nan 8.300 nan 0.000 0.479 25 Q N -0.154 119.701 119.800 0.090 0.000 2.084 25 Q HA -0.176 4.172 4.340 0.014 0.000 0.202 25 Q C 2.324 178.345 176.000 0.035 0.000 0.978 25 Q CA 1.939 57.764 55.803 0.037 0.000 0.844 25 Q CB -0.478 28.327 28.738 0.113 0.000 0.898 25 Q HN 0.377 nan 8.270 nan 0.000 0.426 26 V N 1.169 121.106 119.914 0.039 0.000 2.307 26 V HA -0.247 3.882 4.120 0.014 0.000 0.245 26 V C 2.202 178.286 176.094 -0.017 0.000 1.045 26 V CA 1.486 63.797 62.300 0.018 0.000 1.024 26 V CB -0.496 31.346 31.823 0.032 0.000 0.651 26 V HN 0.345 nan 8.190 nan 0.000 0.449 27 L N -1.183 120.046 121.223 0.010 0.000 2.083 27 L HA -0.189 4.159 4.340 0.014 0.000 0.209 27 L C 2.378 179.171 176.870 -0.130 0.000 1.083 27 L CA 1.733 56.588 54.840 0.025 0.000 0.752 27 L CB -0.580 41.595 42.059 0.194 0.000 0.899 27 L HN 0.386 nan 8.230 nan 0.000 0.433 28 F N 0.302 120.032 119.950 -0.366 0.000 2.102 28 F HA -0.199 4.336 4.527 0.014 0.000 0.298 28 F C 2.269 177.813 175.800 -0.427 0.000 1.105 28 F CA 1.585 59.219 58.000 -0.611 0.000 1.239 28 F CB -0.434 38.245 39.000 -0.536 0.000 0.991 28 F HN -0.264 nan 8.300 nan 0.000 0.474 29 V N 1.039 120.774 119.914 -0.299 0.000 2.287 29 V HA -0.338 3.790 4.120 0.014 0.000 0.248 29 V C 2.570 178.475 176.094 -0.316 0.000 1.053 29 V CA 2.219 64.337 62.300 -0.303 0.000 1.027 29 V CB -0.868 30.898 31.823 -0.096 0.000 0.646 29 V HN 0.404 nan 8.190 nan 0.000 0.447 30 L N -0.458 120.625 121.223 -0.234 0.000 2.079 30 L HA -0.196 4.153 4.340 0.014 0.000 0.210 30 L C 2.609 179.324 176.870 -0.258 0.000 1.081 30 L CA 2.016 56.743 54.840 -0.189 0.000 0.752 30 L CB -0.958 41.030 42.059 -0.119 0.000 0.896 30 L HN 0.362 nan 8.230 nan 0.000 0.433 31 T N -0.083 114.228 114.554 -0.404 0.000 2.777 31 T HA -0.099 4.260 4.350 0.014 0.000 0.266 31 T C 1.956 176.393 174.700 -0.439 0.000 1.040 31 T CA 0.973 62.795 62.100 -0.463 0.000 1.141 31 T CB -0.016 68.387 68.868 -0.775 0.000 0.868 31 T HN 0.074 nan 8.240 nan 0.000 0.444 32 I N 1.283 121.503 120.570 -0.585 0.000 2.179 32 I HA -0.076 4.102 4.170 0.014 0.000 0.242 32 I C 2.364 178.330 176.117 -0.251 0.000 1.088 32 I CA 1.267 62.284 61.300 -0.472 0.000 1.357 32 I CB -1.319 36.300 38.000 -0.635 0.000 1.051 32 I HN 0.277 nan 8.210 nan 0.000 0.409 33 L N 0.078 121.169 121.223 -0.220 0.000 2.046 33 L HA -0.215 4.133 4.340 0.014 0.000 0.208 33 L C 2.534 179.376 176.870 -0.046 0.000 1.077 33 L CA 1.543 56.316 54.840 -0.111 0.000 0.747 33 L CB -1.068 40.934 42.059 -0.095 0.000 0.896 33 L HN 0.238 nan 8.230 nan 0.000 0.432 34 T N 0.265 114.783 114.554 -0.060 0.000 2.788 34 T HA -0.124 4.234 4.350 0.014 0.000 0.268 34 T C 1.976 176.764 174.700 0.147 0.000 1.044 34 T CA 1.116 63.238 62.100 0.038 0.000 1.139 34 T CB -0.145 68.690 68.868 -0.055 0.000 0.867 34 T HN 0.207 nan 8.240 nan 0.000 0.454 35 L N 0.068 121.316 121.223 0.040 0.000 2.156 35 L HA 0.074 4.422 4.340 0.014 0.000 0.208 35 L C 2.372 179.301 176.870 0.098 0.000 1.095 35 L CA 0.891 55.789 54.840 0.097 0.000 0.770 35 L CB -0.474 41.575 42.059 -0.016 0.000 0.914 35 L HN 0.266 nan 8.230 nan 0.000 0.439 36 I N -0.769 119.821 120.570 0.033 0.000 2.252 36 I HA -0.259 3.919 4.170 0.014 0.000 0.245 36 I C 2.603 178.751 176.117 0.052 0.000 1.102 36 I CA 1.047 62.364 61.300 0.027 0.000 1.385 36 I CB -0.194 37.801 38.000 -0.009 0.000 1.064 36 I HN 0.160 nan 8.210 nan 0.000 0.414 37 S N 0.756 116.501 115.700 0.074 0.000 2.370 37 S HA -0.142 4.336 4.470 0.014 0.000 0.226 37 S C 2.093 176.721 174.600 0.046 0.000 1.033 37 S CA 1.472 59.719 58.200 0.077 0.000 1.011 37 S CB -0.678 62.598 63.200 0.128 0.000 0.852 37 S HN 0.652 nan 8.310 nan 0.000 0.457 38 G N 0.994 109.855 108.800 0.101 0.000 2.408 38 G HA2 -0.155 3.813 3.960 0.014 0.000 0.217 38 G HA3 -0.155 3.813 3.960 0.014 0.000 0.217 38 G C 1.434 176.421 174.900 0.146 0.000 1.150 38 G CA 1.367 46.480 45.100 0.021 0.000 0.776 38 G HN 0.490 nan 8.290 nan 0.000 0.542 39 T N 1.335 115.980 114.554 0.152 0.000 2.821 39 T HA -0.014 4.345 4.350 0.014 0.000 0.267 39 T C 2.337 177.062 174.700 0.042 0.000 1.046 39 T CA 0.765 62.944 62.100 0.131 0.000 1.139 39 T CB -0.108 68.816 68.868 0.094 0.000 0.871 39 T HN 0.249 nan 8.240 nan 0.000 0.454 40 I N -0.036 120.532 120.570 -0.003 0.000 2.546 40 I HA -0.046 4.132 4.170 0.014 0.000 0.255 40 I C 1.984 178.012 176.117 -0.148 0.000 1.163 40 I CA 0.981 62.248 61.300 -0.054 0.000 1.457 40 I CB -0.246 37.734 38.000 -0.033 0.000 1.092 40 I HN 0.162 nan 8.210 nan 0.000 0.434 41 F N 0.972 120.674 119.950 -0.414 0.000 2.123 41 F HA -0.160 4.374 4.527 0.011 0.000 0.289 41 F C 2.248 177.649 175.800 -0.667 0.000 1.099 41 F CA 1.443 58.997 58.000 -0.743 0.000 1.234 41 F CB -0.511 37.610 39.000 -1.465 0.000 1.034 41 F HN -0.086 nan 8.300 nan 0.000 0.479 42 Y N 0.331 120.485 120.300 -0.244 0.000 2.352 42 Y HA -0.180 4.381 4.550 0.018 0.000 0.292 42 Y C 2.851 178.597 175.900 -0.257 0.000 1.136 42 Y CA 1.013 58.951 58.100 -0.270 0.000 1.227 42 Y CB -0.745 37.653 38.460 -0.102 0.000 0.991 42 Y HN 0.185 nan 8.280 nan 0.000 0.545 43 S N -1.090 114.572 115.700 -0.063 0.000 2.428 43 S HA -0.156 4.323 4.470 0.014 0.000 0.230 43 S C 1.822 176.340 174.600 -0.137 0.000 1.014 43 S CA 1.363 59.523 58.200 -0.068 0.000 0.957 43 S CB -0.887 62.292 63.200 -0.036 0.000 0.784 43 S HN 0.553 nan 8.310 nan 0.000 0.499 44 T N -0.254 114.159 114.554 -0.235 0.000 3.146 44 T HA 0.199 4.557 4.350 0.014 0.000 0.235 44 T C 1.781 176.291 174.700 -0.317 0.000 0.985 44 T CA 0.705 62.659 62.100 -0.243 0.000 1.265 44 T CB -1.003 67.722 68.868 -0.238 0.000 0.946 44 T HN 0.143 nan 8.240 nan 0.000 0.418 45 V N 2.198 121.775 119.914 -0.562 0.000 2.469 45 V HA -0.067 4.061 4.120 0.014 0.000 0.251 45 V C 2.377 178.236 176.094 -0.391 0.000 1.064 45 V CA 1.832 63.768 62.300 -0.606 0.000 1.066 45 V CB -0.697 30.315 31.823 -1.352 0.000 0.667 45 V HN 0.532 nan 8.190 nan 0.000 0.461 46 E N -0.536 119.458 120.200 -0.344 0.000 2.526 46 E HA 0.224 4.582 4.350 0.014 0.000 0.208 46 E C 1.433 177.954 176.600 -0.131 0.000 0.997 46 E CA 0.606 56.898 56.400 -0.180 0.000 0.961 46 E CB 0.649 30.280 29.700 -0.116 0.000 1.030 46 E HN 0.588 nan 8.360 nan 0.000 0.483 47 G N 2.282 110.999 108.800 -0.138 0.000 2.372 47 G HA2 -0.274 3.694 3.960 0.014 0.000 0.297 47 G HA3 -0.274 3.694 3.960 0.014 0.000 0.297 47 G C -0.017 174.839 174.900 -0.073 0.000 1.005 47 G CA 0.504 45.546 45.100 -0.096 0.000 1.173 47 G HN 0.148 nan 8.290 nan 0.000 0.511 48 L N -0.514 120.671 121.223 -0.065 0.000 2.333 48 L HA 0.587 4.935 4.340 0.014 0.000 0.269 48 L C 1.238 178.097 176.870 -0.019 0.000 1.010 48 L CA -1.311 53.506 54.840 -0.039 0.000 0.818 48 L CB 1.494 43.533 42.059 -0.032 0.000 1.306 48 L HN 0.192 nan 8.230 nan 0.000 0.430 49 R N 1.675 122.170 120.500 -0.009 0.000 2.734 49 R HA 0.059 4.407 4.340 0.014 0.000 0.266 49 R C -1.606 174.706 176.300 0.021 0.000 1.044 49 R CA -1.325 54.775 56.100 -0.000 0.000 1.128 49 R CB 0.293 30.593 30.300 -0.001 0.000 1.010 49 R HN 0.337 nan 8.270 nan 0.000 0.461 50 P HA -0.237 nan 4.420 nan 0.000 0.215 50 P C 1.219 178.559 177.300 0.067 0.000 1.163 50 P CA 1.140 64.264 63.100 0.039 0.000 0.894 50 P CB 0.018 31.734 31.700 0.027 0.000 0.791 51 I N -0.350 120.256 120.570 0.060 0.000 2.264 51 I HA -0.230 3.949 4.170 0.014 0.000 0.248 51 I C 1.261 177.453 176.117 0.124 0.000 1.111 51 I CA 1.936 63.286 61.300 0.083 0.000 1.382 51 I CB -0.848 37.184 38.000 0.053 0.000 1.060 51 I HN -0.164 nan 8.210 nan 0.000 0.418 52 D N 0.589 121.046 120.400 0.094 0.000 2.149 52 D HA -0.026 4.623 4.640 0.014 0.000 0.201 52 D C 2.267 178.682 176.300 0.190 0.000 0.972 52 D CA 1.375 55.447 54.000 0.121 0.000 0.835 52 D CB -0.314 40.514 40.800 0.047 0.000 0.966 52 D HN 0.464 nan 8.370 nan 0.000 0.476 53 A N 0.655 123.568 122.820 0.155 0.000 1.898 53 A HA -0.112 4.216 4.320 0.014 0.000 0.216 53 A C 2.103 179.852 177.584 0.274 0.000 1.181 53 A CA 0.933 53.099 52.037 0.214 0.000 0.620 53 A CB -0.649 18.457 19.000 0.176 0.000 0.819 53 A HN 0.248 nan 8.150 nan 0.000 0.442 54 L N -1.749 119.600 121.223 0.210 0.000 2.056 54 L HA -0.100 4.249 4.340 0.014 0.000 0.207 54 L C 2.275 179.250 176.870 0.175 0.000 1.078 54 L CA 2.252 57.202 54.840 0.182 0.000 0.749 54 L CB -0.935 41.203 42.059 0.131 0.000 0.901 54 L HN 0.499 nan 8.230 nan 0.000 0.433 55 Y N -0.878 119.479 120.300 0.095 0.000 2.181 55 Y HA -0.325 4.232 4.550 0.012 0.000 0.288 55 Y C 2.370 178.306 175.900 0.061 0.000 1.146 55 Y CA 2.175 60.316 58.100 0.067 0.000 1.164 55 Y CB -0.538 37.959 38.460 0.061 0.000 0.982 55 Y HN 0.310 nan 8.280 nan 0.000 0.515 56 F N 0.134 120.146 119.950 0.104 0.000 2.134 56 F HA -0.212 4.318 4.527 0.006 0.000 0.299 56 F C 2.447 178.192 175.800 -0.091 0.000 1.097 56 F CA 1.984 59.955 58.000 -0.049 0.000 1.264 56 F CB -0.726 38.146 39.000 -0.213 0.000 1.001 56 F HN -0.034 nan 8.300 nan 0.000 0.479 57 S N -0.104 115.665 115.700 0.115 0.000 2.359 57 S HA -0.186 4.292 4.470 0.014 0.000 0.224 57 S C 2.187 176.793 174.600 0.011 0.000 1.035 57 S CA 1.471 59.815 58.200 0.241 0.000 1.018 57 S CB -0.700 62.748 63.200 0.413 0.000 0.876 57 S HN 0.260 nan 8.310 nan 0.000 0.448 58 V N 2.074 121.930 119.914 -0.096 0.000 2.307 58 V HA -0.146 3.983 4.120 0.014 0.000 0.245 58 V C 2.497 178.416 176.094 -0.292 0.000 1.045 58 V CA 1.804 63.988 62.300 -0.192 0.000 1.024 58 V CB -0.886 30.811 31.823 -0.210 0.000 0.651 58 V HN 0.579 nan 8.190 nan 0.000 0.449 59 V N -2.702 116.956 119.914 -0.427 0.000 2.809 59 V HA -0.153 3.975 4.120 0.014 0.000 0.256 59 V C 2.107 178.001 176.094 -0.332 0.000 1.080 59 V CA 2.244 64.308 62.300 -0.393 0.000 1.102 59 V CB -1.170 30.380 31.823 -0.454 0.000 0.705 59 V HN 0.523 nan 8.190 nan 0.000 0.475 60 T N 1.308 115.603 114.554 -0.431 0.000 2.770 60 T HA 0.110 4.469 4.350 0.014 0.000 0.263 60 T C 1.850 176.417 174.700 -0.222 0.000 1.039 60 T CA 1.868 63.735 62.100 -0.389 0.000 1.142 60 T CB -0.324 68.224 68.868 -0.534 0.000 0.868 60 T HN 0.416 nan 8.240 nan 0.000 0.435 61 L N 1.504 122.596 121.223 -0.217 0.000 2.291 61 L HA -0.022 4.326 4.340 0.014 0.000 0.214 61 L C 2.645 179.416 176.870 -0.164 0.000 1.120 61 L CA 1.258 55.966 54.840 -0.219 0.000 0.799 61 L CB -0.852 41.024 42.059 -0.305 0.000 0.925 61 L HN 0.445 nan 8.230 nan 0.000 0.446 62 T N -5.228 109.218 114.554 -0.181 0.000 3.107 62 T HA -0.006 4.353 4.350 0.014 0.000 0.249 62 T C 1.190 175.962 174.700 0.121 0.000 1.096 62 T CA 0.689 62.694 62.100 -0.160 0.000 1.012 62 T CB -0.107 68.634 68.868 -0.211 0.000 0.977 62 T HN 0.440 nan 8.240 nan 0.000 0.527 63 T N -1.398 113.174 114.554 0.030 0.000 6.386 63 T HA -0.264 4.094 4.350 0.014 0.000 0.278 63 T C 1.116 175.805 174.700 -0.018 0.000 2.163 63 T CA 0.755 62.861 62.100 0.010 0.000 3.541 63 T CB -2.742 66.156 68.868 0.049 0.000 1.383 63 T HN 0.362 nan 8.240 nan 0.000 1.186 64 V N 1.552 121.440 119.914 -0.043 0.000 2.407 64 V HA 0.188 4.316 4.120 0.014 0.000 0.248 64 V C 2.624 178.688 176.094 -0.050 0.000 1.055 64 V CA 1.734 64.009 62.300 -0.041 0.000 1.049 64 V CB -1.466 30.316 31.823 -0.067 0.000 0.662 64 V HN 1.726 nan 8.190 nan 0.000 0.455 65 G N 2.316 111.055 108.800 -0.102 0.000 2.332 65 G HA2 -0.286 3.683 3.960 0.014 0.000 0.277 65 G HA3 -0.286 3.683 3.960 0.014 0.000 0.277 65 G C 0.308 175.201 174.900 -0.011 0.000 0.884 65 G CA 0.876 45.920 45.100 -0.094 0.000 1.251 65 G HN 0.790 nan 8.290 nan 0.000 0.462 66 D N -0.432 119.985 120.400 0.027 0.000 2.340 66 D HA 0.088 4.736 4.640 0.014 0.000 0.217 66 D C 1.113 177.489 176.300 0.127 0.000 1.081 66 D CA 0.594 54.644 54.000 0.082 0.000 0.842 66 D CB -0.102 40.762 40.800 0.107 0.000 0.934 66 D HN 0.570 nan 8.370 nan 0.000 0.511 67 T N -2.752 111.894 114.554 0.154 0.000 2.950 67 T HA 0.643 5.002 4.350 0.014 0.000 0.288 67 T C -2.692 172.128 174.700 0.200 0.000 1.035 67 T CA -1.827 60.396 62.100 0.205 0.000 1.028 67 T CB 1.310 70.382 68.868 0.339 0.000 1.109 67 T HN -0.292 nan 8.240 nan 0.000 0.514 68 P HA 0.258 nan 4.420 nan 0.000 0.266 68 P C -2.199 175.204 177.300 0.172 0.000 1.195 68 P CA -0.859 62.316 63.100 0.124 0.000 0.768 68 P CB -0.261 31.477 31.700 0.063 0.000 0.838 69 P HA 0.192 nan 4.420 nan 0.000 0.272 69 P C -2.454 174.878 177.300 0.053 0.000 1.230 69 P CA -1.180 62.022 63.100 0.170 0.000 0.788 69 P CB -0.617 31.165 31.700 0.135 0.000 0.949 70 P HA -0.014 nan 4.420 nan 0.000 0.267 70 P C 0.805 178.116 177.300 0.018 0.000 1.201 70 P CA 0.140 63.220 63.100 -0.034 0.000 0.775 70 P CB 0.332 32.095 31.700 0.105 0.000 0.854 71 Q N 0.993 120.792 119.800 -0.002 0.000 2.304 71 Q HA 0.007 4.355 4.340 0.014 0.000 0.204 71 Q C 0.328 176.354 176.000 0.043 0.000 0.936 71 Q CA 1.038 56.850 55.803 0.016 0.000 0.878 71 Q CB -0.148 28.584 28.738 -0.009 0.000 0.983 71 Q HN 0.635 nan 8.270 nan 0.000 0.516 72 T N -0.487 114.099 114.554 0.053 0.000 2.910 72 T HA 0.164 4.523 4.350 0.014 0.000 0.293 72 T C 0.361 175.149 174.700 0.147 0.000 1.015 72 T CA -0.254 61.900 62.100 0.089 0.000 1.094 72 T CB 0.891 69.813 68.868 0.090 0.000 0.968 72 T HN -0.059 nan 8.240 nan 0.000 0.521 73 D N 0.361 120.854 120.400 0.154 0.000 2.178 73 D HA -0.018 4.630 4.640 0.014 0.000 0.201 73 D C 1.284 177.759 176.300 0.292 0.000 0.980 73 D CA 0.984 55.092 54.000 0.179 0.000 0.842 73 D CB -0.276 40.604 40.800 0.133 0.000 0.948 73 D HN 0.706 nan 8.370 nan 0.000 0.472 74 F N 0.690 120.710 119.950 0.117 0.000 2.146 74 F HA -0.104 4.431 4.527 0.013 0.000 0.298 74 F C 2.304 178.284 175.800 0.301 0.000 1.096 74 F CA 0.978 59.084 58.000 0.175 0.000 1.275 74 F CB 0.027 39.104 39.000 0.128 0.000 1.008 74 F HN 0.022 nan 8.300 nan 0.000 0.480 75 G N 0.601 109.579 108.800 0.296 0.000 2.440 75 G HA2 -0.273 3.695 3.960 0.014 0.000 0.218 75 G HA3 -0.273 3.695 3.960 0.014 0.000 0.218 75 G C 1.606 176.718 174.900 0.352 0.000 1.154 75 G CA 0.809 46.098 45.100 0.315 0.000 0.767 75 G HN 0.286 nan 8.290 nan 0.000 0.552 76 K N -0.135 120.432 120.400 0.279 0.000 2.026 76 K HA 0.004 4.333 4.320 0.014 0.000 0.208 76 K C 2.430 179.177 176.600 0.244 0.000 1.048 76 K CA 0.844 57.283 56.287 0.253 0.000 0.929 76 K CB -0.241 32.375 32.500 0.193 0.000 0.713 76 K HN 0.172 nan 8.250 nan 0.000 0.439 77 I N 0.981 121.701 120.570 0.251 0.000 2.151 77 I HA -0.283 3.895 4.170 0.014 0.000 0.243 77 I C 2.335 178.557 176.117 0.175 0.000 1.080 77 I CA 1.450 62.884 61.300 0.223 0.000 1.339 77 I CB -0.953 37.221 38.000 0.289 0.000 1.039 77 I HN 0.080 nan 8.210 nan 0.000 0.409 78 F N 1.950 121.876 119.950 -0.041 0.000 2.102 78 F HA -0.250 4.284 4.527 0.012 0.000 0.298 78 F C 2.624 178.358 175.800 -0.110 0.000 1.105 78 F CA 2.171 59.990 58.000 -0.302 0.000 1.239 78 F CB -0.574 37.805 39.000 -1.034 0.000 0.991 78 F HN -0.004 nan 8.300 nan 0.000 0.474 79 T N 1.761 116.471 114.554 0.261 0.000 2.684 79 T HA -0.224 4.134 4.350 0.014 0.000 0.267 79 T C 2.114 176.917 174.700 0.172 0.000 1.036 79 T CA 2.105 64.411 62.100 0.344 0.000 1.148 79 T CB -0.558 68.596 68.868 0.477 0.000 0.863 79 T HN 0.310 nan 8.240 nan 0.000 0.436 80 I N 0.693 121.355 120.570 0.152 0.000 2.163 80 I HA -0.179 3.999 4.170 0.014 0.000 0.243 80 I C 2.268 178.498 176.117 0.188 0.000 1.085 80 I CA 1.356 62.759 61.300 0.172 0.000 1.347 80 I CB -0.446 37.670 38.000 0.193 0.000 1.044 80 I HN 0.220 nan 8.210 nan 0.000 0.408 81 L N -0.827 120.428 121.223 0.053 0.000 2.056 81 L HA -0.236 4.113 4.340 0.014 0.000 0.207 81 L C 2.656 179.490 176.870 -0.060 0.000 1.078 81 L CA 1.482 56.319 54.840 -0.005 0.000 0.749 81 L CB -0.836 41.144 42.059 -0.131 0.000 0.901 81 L HN 0.220 nan 8.230 nan 0.000 0.433 82 Y N 0.837 120.889 120.300 -0.413 0.000 2.128 82 Y HA -0.304 4.253 4.550 0.012 0.000 0.284 82 Y C 2.532 178.332 175.900 -0.168 0.000 1.154 82 Y CA 1.536 59.387 58.100 -0.415 0.000 1.149 82 Y CB 0.039 38.192 38.460 -0.512 0.000 0.976 82 Y HN 0.014 nan 8.280 nan 0.000 0.505 83 I N -0.932 119.590 120.570 -0.080 0.000 2.113 83 I HA -0.357 3.822 4.170 0.014 0.000 0.238 83 I C 1.947 177.926 176.117 -0.230 0.000 1.070 83 I CA 1.513 62.689 61.300 -0.206 0.000 1.332 83 I CB -0.545 37.317 38.000 -0.231 0.000 1.044 83 I HN 0.146 nan 8.210 nan 0.000 0.402 84 F N 0.640 120.542 119.950 -0.081 0.000 2.216 84 F HA -0.207 4.329 4.527 0.015 0.000 0.300 84 F C 2.217 177.967 175.800 -0.084 0.000 1.085 84 F CA 1.236 59.195 58.000 -0.068 0.000 1.326 84 F CB -0.381 38.589 39.000 -0.051 0.000 1.027 84 F HN 0.138 nan 8.300 nan 0.000 0.497 85 I N -2.196 118.405 120.570 0.051 0.000 3.603 85 I HA 0.284 4.462 4.170 0.014 0.000 0.297 85 I C 1.822 177.880 176.117 -0.099 0.000 1.269 85 I CA 1.373 62.665 61.300 -0.014 0.000 1.361 85 I CB -1.290 36.693 38.000 -0.028 0.000 1.063 85 I HN 0.075 nan 8.210 nan 0.000 0.448 86 G N 1.261 109.937 108.800 -0.207 0.000 2.709 86 G HA2 0.161 4.129 3.960 0.014 0.000 0.208 86 G HA3 0.161 4.129 3.960 0.014 0.000 0.208 86 G C 1.640 176.420 174.900 -0.200 0.000 1.129 86 G CA 0.170 45.090 45.100 -0.300 0.000 0.793 86 G HN 0.333 nan 8.290 nan 0.000 0.524 87 I N 1.603 122.092 120.570 -0.135 0.000 2.179 87 I HA -0.114 4.064 4.170 0.014 0.000 0.242 87 I C 3.033 179.227 176.117 0.129 0.000 1.088 87 I CA 1.183 62.492 61.300 0.015 0.000 1.357 87 I CB -0.345 37.665 38.000 0.017 0.000 1.051 87 I HN 0.235 nan 8.210 nan 0.000 0.409 88 G N 1.236 110.074 108.800 0.062 0.000 2.459 88 G HA2 -0.303 3.666 3.960 0.014 0.000 0.217 88 G HA3 -0.303 3.666 3.960 0.014 0.000 0.217 88 G C 1.642 176.593 174.900 0.085 0.000 1.183 88 G CA 0.953 46.102 45.100 0.082 0.000 0.776 88 G HN 0.291 nan 8.290 nan 0.000 0.552 89 L N 0.764 122.002 121.223 0.025 0.000 2.012 89 L HA -0.037 4.311 4.340 0.014 0.000 0.210 89 L C 2.903 179.793 176.870 0.033 0.000 1.073 89 L CA 1.664 56.514 54.840 0.015 0.000 0.748 89 L CB -0.697 41.334 42.059 -0.047 0.000 0.891 89 L HN 0.084 nan 8.230 nan 0.000 0.431 90 V N -0.607 119.282 119.914 -0.042 0.000 2.343 90 V HA -0.287 3.841 4.120 0.014 0.000 0.247 90 V C 2.324 178.352 176.094 -0.110 0.000 1.051 90 V CA 2.099 64.334 62.300 -0.108 0.000 1.036 90 V CB -0.748 30.906 31.823 -0.282 0.000 0.654 90 V HN 0.388 nan 8.190 nan 0.000 0.451 91 F N 1.003 120.984 119.950 0.052 0.000 2.407 91 F HA 0.090 4.624 4.527 0.012 0.000 0.299 91 F C 2.278 178.135 175.800 0.095 0.000 1.097 91 F CA 1.109 59.144 58.000 0.058 0.000 1.422 91 F CB -0.953 38.051 39.000 0.007 0.000 1.067 91 F HN 0.185 nan 8.300 nan 0.000 0.539 92 G N -0.709 108.229 108.800 0.230 0.000 2.408 92 G HA2 -0.293 3.675 3.960 0.014 0.000 0.217 92 G HA3 -0.293 3.675 3.960 0.014 0.000 0.217 92 G C 1.653 176.691 174.900 0.231 0.000 1.150 92 G CA 0.553 45.775 45.100 0.203 0.000 0.776 92 G HN 0.404 nan 8.290 nan 0.000 0.542 93 F N 1.137 121.130 119.950 0.071 0.000 2.146 93 F HA 0.067 4.601 4.527 0.013 0.000 0.298 93 F C 2.411 178.282 175.800 0.118 0.000 1.096 93 F CA 1.062 59.102 58.000 0.067 0.000 1.275 93 F CB -0.044 38.946 39.000 -0.017 0.000 1.008 93 F HN 0.072 nan 8.300 nan 0.000 0.480 94 I N -0.066 120.457 120.570 -0.078 0.000 2.226 94 I HA -0.338 3.840 4.170 0.014 0.000 0.245 94 I C 2.436 178.508 176.117 -0.076 0.000 1.100 94 I CA 1.820 63.026 61.300 -0.158 0.000 1.374 94 I CB -0.702 37.276 38.000 -0.038 0.000 1.057 94 I HN 0.266 nan 8.210 nan 0.000 0.413 95 H N 1.562 120.623 119.070 -0.016 0.000 2.321 95 H HA -0.142 4.422 4.556 0.013 0.000 0.300 95 H C 2.113 177.424 175.328 -0.029 0.000 1.087 95 H CA 1.678 57.729 56.048 0.006 0.000 1.319 95 H CB 0.166 29.959 29.762 0.051 0.000 1.379 95 H HN -0.045 nan 8.280 nan 0.000 0.501 96 K N 0.187 120.558 120.400 -0.049 0.000 2.148 96 K HA -0.081 4.248 4.320 0.014 0.000 0.204 96 K C 2.276 178.805 176.600 -0.119 0.000 1.050 96 K CA 0.838 57.093 56.287 -0.052 0.000 0.942 96 K CB -0.660 31.936 32.500 0.159 0.000 0.724 96 K HN 0.317 nan 8.250 nan 0.000 0.446 97 L N 1.020 122.123 121.223 -0.200 0.000 2.046 97 L HA -0.076 4.273 4.340 0.014 0.000 0.208 97 L C 2.131 178.836 176.870 -0.274 0.000 1.077 97 L CA 1.869 56.548 54.840 -0.269 0.000 0.747 97 L CB -0.699 41.112 42.059 -0.413 0.000 0.896 97 L HN 0.119 nan 8.230 nan 0.000 0.432 98 A N -0.665 122.010 122.820 -0.242 0.000 1.855 98 A HA -0.133 4.195 4.320 0.014 0.000 0.215 98 A C 2.241 179.692 177.584 -0.222 0.000 1.191 98 A CA 2.432 54.347 52.037 -0.203 0.000 0.613 98 A CB -1.242 17.662 19.000 -0.161 0.000 0.829 98 A HN 0.505 nan 8.150 nan 0.000 0.442 99 V N -2.799 116.936 119.914 -0.299 0.000 2.788 99 V HA 0.017 4.145 4.120 0.014 0.000 0.251 99 V C 1.201 177.178 176.094 -0.195 0.000 1.068 99 V CA 1.812 63.962 62.300 -0.249 0.000 1.090 99 V CB -0.678 30.953 31.823 -0.321 0.000 0.710 99 V HN 0.457 nan 8.190 nan 0.000 0.467 100 N N -0.210 118.360 118.700 -0.216 0.000 2.205 100 N HA 0.256 5.004 4.740 0.014 0.000 0.201 100 N C 1.137 176.473 175.510 -0.288 0.000 1.128 100 N CA 0.896 53.825 53.050 -0.201 0.000 0.867 100 N CB 1.656 40.057 38.487 -0.143 0.000 0.996 100 N HN 0.512 nan 8.380 nan 0.000 0.503 101 V N 0.274 119.981 119.914 -0.346 0.000 3.161 101 V HA 0.054 4.182 4.120 0.014 0.000 0.221 101 V C 1.907 177.854 176.094 -0.245 0.000 1.296 101 V CA 0.352 62.422 62.300 -0.384 0.000 1.306 101 V CB -0.012 31.438 31.823 -0.622 0.000 1.171 101 V HN -0.033 nan 8.190 nan 0.000 0.513 102 Q N 0.058 119.729 119.800 -0.215 0.000 2.046 102 Q HA -0.177 4.171 4.340 0.014 0.000 0.200 102 Q C 2.218 178.147 176.000 -0.118 0.000 0.975 102 Q CA 1.848 57.564 55.803 -0.145 0.000 0.836 102 Q CB -0.227 28.436 28.738 -0.124 0.000 0.896 102 Q HN 0.458 nan 8.270 nan 0.000 0.428 103 L N 1.336 122.485 121.223 -0.124 0.000 1.989 103 L HA -0.118 4.230 4.340 0.014 0.000 0.211 103 L C -0.945 175.873 176.870 -0.087 0.000 1.071 103 L CA 2.078 56.861 54.840 -0.096 0.000 0.749 103 L CB -1.202 40.798 42.059 -0.099 0.000 0.890 103 L HN 0.045 nan 8.230 nan 0.000 0.431 104 P HA -0.147 nan 4.420 nan 0.000 0.217 104 P C 2.037 179.290 177.300 -0.078 0.000 1.150 104 P CA 1.738 64.786 63.100 -0.086 0.000 0.832 104 P CB -0.051 31.589 31.700 -0.102 0.000 0.787 105 S N -1.113 114.533 115.700 -0.090 0.000 2.356 105 S HA -0.124 4.354 4.470 0.014 0.000 0.223 105 S C 1.859 176.424 174.600 -0.058 0.000 1.032 105 S CA 1.018 59.173 58.200 -0.076 0.000 1.005 105 S CB -0.987 62.162 63.200 -0.086 0.000 0.867 105 S HN -0.053 nan 8.310 nan 0.000 0.449 106 I N 1.301 121.836 120.570 -0.059 0.000 2.179 106 I HA -0.181 3.997 4.170 0.014 0.000 0.242 106 I C 2.230 178.323 176.117 -0.039 0.000 1.088 106 I CA 1.096 62.368 61.300 -0.045 0.000 1.357 106 I CB -0.387 37.586 38.000 -0.045 0.000 1.051 106 I HN 0.314 nan 8.210 nan 0.000 0.409 107 L N 0.464 121.661 121.223 -0.043 0.000 2.042 107 L HA -0.233 4.115 4.340 0.014 0.000 0.210 107 L C 2.844 179.695 176.870 -0.033 0.000 1.076 107 L CA 1.859 56.678 54.840 -0.036 0.000 0.749 107 L CB -0.788 41.248 42.059 -0.038 0.000 0.893 107 L HN 0.391 nan 8.230 nan 0.000 0.432 108 S N -0.546 115.132 115.700 -0.037 0.000 2.399 108 S HA -0.143 4.336 4.470 0.014 0.000 0.231 108 S C 1.665 176.248 174.600 -0.028 0.000 1.022 108 S CA 1.169 59.349 58.200 -0.033 0.000 0.983 108 S CB -0.437 62.740 63.200 -0.038 0.000 0.803 108 S HN 0.430 nan 8.310 nan 0.000 0.480 109 N N 1.125 119.807 118.700 -0.029 0.000 2.515 109 N HA 0.225 4.973 4.740 0.014 0.000 0.185 109 N C 1.185 176.683 175.510 -0.021 0.000 1.109 109 N CA 0.453 53.489 53.050 -0.025 0.000 0.903 109 N CB -0.124 38.348 38.487 -0.026 0.000 0.969 109 N HN 0.470 nan 8.380 nan 0.000 0.450 110 L N 0.058 121.268 121.223 -0.022 0.000 2.590 110 L HA 0.185 4.533 4.340 0.014 0.000 0.227 110 L C 0.232 177.092 176.870 -0.016 0.000 1.099 110 L CA 0.025 54.854 54.840 -0.018 0.000 0.872 110 L CB 0.519 42.567 42.059 -0.019 0.000 1.088 110 L HN -0.192 nan 8.230 nan 0.000 0.479 111 V N 2.944 122.847 119.914 -0.017 0.000 2.521 111 V HA 0.091 4.219 4.120 0.014 0.000 0.286 111 V C -1.655 174.431 176.094 -0.013 0.000 1.034 111 V CA -1.106 61.185 62.300 -0.015 0.000 1.045 111 V CB 0.443 32.256 31.823 -0.016 0.000 0.974 111 V HN 0.108 nan 8.190 nan 0.000 0.480 112 P HA 0.381 nan 4.420 nan 0.000 0.276 112 P C -0.633 176.661 177.300 -0.010 0.000 1.230 112 P CA -0.325 62.769 63.100 -0.010 0.000 0.776 112 P CB 1.162 32.857 31.700 -0.009 0.000 0.888 113 R N 0.000 120.495 120.500 -0.009 0.000 2.786 113 R HA 0.000 4.348 4.340 0.014 0.000 0.208 113 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 113 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 113 R HN 0.000 nan 8.270 nan 0.000 0.535