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 3e8f_1_A DATA FIRST_RESID 23 DATA SEQUENCE EFQVLFVLTI LTLISGTIFY STVEGLRPID ALYFSVVTLT TVGDGNFSPQ DATA SEQUENCE TDFGKIFTIL YIFIGIGLVF GFIHKLAVNV QLPSILSNLV P 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.706 176.600 0.177 0.000 1.382 23 E CA 0.000 56.477 56.400 0.129 0.000 0.976 23 E CB 0.000 29.773 29.700 0.121 0.000 0.812 24 F N 2.878 122.874 119.950 0.076 0.000 2.171 24 F HA -0.095 4.433 4.527 0.002 0.000 0.300 24 F C 2.262 178.188 175.800 0.209 0.000 1.090 24 F CA 2.168 60.234 58.000 0.111 0.000 1.293 24 F CB 0.184 39.198 39.000 0.023 0.000 1.013 24 F HN 0.119 nan 8.300 nan 0.000 0.486 25 Q N -0.256 119.634 119.800 0.150 0.000 2.016 25 Q HA -0.169 4.171 4.340 0.001 0.000 0.200 25 Q C 2.335 178.394 176.000 0.097 0.000 0.978 25 Q CA 2.002 57.867 55.803 0.103 0.000 0.833 25 Q CB -0.485 28.329 28.738 0.127 0.000 0.895 25 Q HN 0.346 nan 8.270 nan 0.000 0.427 26 V N 1.356 121.319 119.914 0.081 0.000 2.287 26 V HA -0.272 3.848 4.120 0.001 0.000 0.248 26 V C 2.255 178.367 176.094 0.030 0.000 1.053 26 V CA 1.596 63.928 62.300 0.054 0.000 1.027 26 V CB -0.603 31.252 31.823 0.054 0.000 0.646 26 V HN 0.340 nan 8.190 nan 0.000 0.447 27 L N -1.225 120.033 121.223 0.060 0.000 2.083 27 L HA -0.195 4.146 4.340 0.001 0.000 0.209 27 L C 2.381 179.238 176.870 -0.021 0.000 1.083 27 L CA 1.799 56.691 54.840 0.086 0.000 0.752 27 L CB -0.605 41.588 42.059 0.223 0.000 0.899 27 L HN 0.374 nan 8.230 nan 0.000 0.433 28 F N 0.265 120.086 119.950 -0.215 0.000 2.075 28 F HA -0.197 4.331 4.527 0.001 0.000 0.297 28 F C 2.276 177.861 175.800 -0.358 0.000 1.113 28 F CA 1.611 59.346 58.000 -0.442 0.000 1.218 28 F CB -0.390 38.406 39.000 -0.339 0.000 0.984 28 F HN -0.265 nan 8.300 nan 0.000 0.472 29 V N 0.876 120.671 119.914 -0.199 0.000 2.343 29 V HA -0.313 3.807 4.120 0.001 0.000 0.247 29 V C 2.528 178.462 176.094 -0.268 0.000 1.051 29 V CA 2.027 64.184 62.300 -0.238 0.000 1.036 29 V CB -0.787 31.010 31.823 -0.042 0.000 0.654 29 V HN 0.394 nan 8.190 nan 0.000 0.451 30 L N -0.512 120.590 121.223 -0.201 0.000 2.083 30 L HA -0.163 4.178 4.340 0.001 0.000 0.209 30 L C 2.618 179.344 176.870 -0.240 0.000 1.083 30 L CA 1.846 56.587 54.840 -0.164 0.000 0.752 30 L CB -0.868 41.135 42.059 -0.094 0.000 0.899 30 L HN 0.343 nan 8.230 nan 0.000 0.433 31 T N 0.029 114.348 114.554 -0.392 0.000 2.777 31 T HA -0.114 4.237 4.350 0.001 0.000 0.266 31 T C 1.966 176.407 174.700 -0.431 0.000 1.040 31 T CA 1.013 62.833 62.100 -0.467 0.000 1.141 31 T CB -0.027 68.343 68.868 -0.830 0.000 0.868 31 T HN 0.071 nan 8.240 nan 0.000 0.444 32 I N 1.310 121.546 120.570 -0.556 0.000 2.163 32 I HA -0.108 4.063 4.170 0.001 0.000 0.243 32 I C 2.380 178.359 176.117 -0.230 0.000 1.085 32 I CA 1.376 62.411 61.300 -0.441 0.000 1.347 32 I CB -1.355 36.310 38.000 -0.559 0.000 1.044 32 I HN 0.280 nan 8.210 nan 0.000 0.408 33 L N 0.049 121.158 121.223 -0.191 0.000 2.079 33 L HA -0.218 4.123 4.340 0.001 0.000 0.210 33 L C 2.556 179.408 176.870 -0.029 0.000 1.081 33 L CA 1.528 56.314 54.840 -0.090 0.000 0.752 33 L CB -1.006 41.009 42.059 -0.073 0.000 0.896 33 L HN 0.248 nan 8.230 nan 0.000 0.433 34 T N 0.171 114.700 114.554 -0.041 0.000 2.777 34 T HA -0.116 4.234 4.350 0.001 0.000 0.266 34 T C 1.979 176.776 174.700 0.161 0.000 1.040 34 T CA 1.098 63.234 62.100 0.059 0.000 1.141 34 T CB -0.170 68.678 68.868 -0.033 0.000 0.868 34 T HN 0.195 nan 8.240 nan 0.000 0.444 35 L N 0.251 121.501 121.223 0.045 0.000 2.093 35 L HA 0.013 4.354 4.340 0.001 0.000 0.208 35 L C 2.417 179.344 176.870 0.096 0.000 1.085 35 L CA 1.054 55.949 54.840 0.091 0.000 0.755 35 L CB -0.549 41.491 42.059 -0.031 0.000 0.904 35 L HN 0.277 nan 8.230 nan 0.000 0.435 36 I N -0.939 119.651 120.570 0.033 0.000 2.226 36 I HA -0.295 3.876 4.170 0.001 0.000 0.245 36 I C 2.841 178.987 176.117 0.048 0.000 1.100 36 I CA 1.243 62.558 61.300 0.025 0.000 1.374 36 I CB -0.252 37.743 38.000 -0.008 0.000 1.057 36 I HN 0.218 nan 8.210 nan 0.000 0.413 37 S N 0.848 116.594 115.700 0.077 0.000 2.356 37 S HA -0.149 4.322 4.470 0.001 0.000 0.223 37 S C 2.132 176.752 174.600 0.034 0.000 1.032 37 S CA 1.754 60.001 58.200 0.079 0.000 1.005 37 S CB -0.641 62.646 63.200 0.144 0.000 0.867 37 S HN 0.549 nan 8.310 nan 0.000 0.449 38 G N 0.102 108.948 108.800 0.077 0.000 2.422 38 G HA2 -0.140 3.821 3.960 0.001 0.000 0.218 38 G HA3 -0.140 3.821 3.960 0.001 0.000 0.218 38 G C 1.514 176.500 174.900 0.144 0.000 1.146 38 G CA 1.434 46.522 45.100 -0.021 0.000 0.769 38 G HN 0.557 nan 8.290 nan 0.000 0.547 39 T N 1.385 116.028 114.554 0.149 0.000 2.684 39 T HA -0.077 4.274 4.350 0.001 0.000 0.267 39 T C 2.379 177.095 174.700 0.027 0.000 1.036 39 T CA 1.095 63.267 62.100 0.120 0.000 1.148 39 T CB -0.161 68.752 68.868 0.076 0.000 0.863 39 T HN 0.258 nan 8.240 nan 0.000 0.436 40 I N 0.089 120.645 120.570 -0.023 0.000 2.202 40 I HA -0.105 4.065 4.170 0.001 0.000 0.242 40 I C 2.117 178.115 176.117 -0.198 0.000 1.091 40 I CA 1.250 62.500 61.300 -0.084 0.000 1.368 40 I CB -0.394 37.569 38.000 -0.062 0.000 1.058 40 I HN 0.149 nan 8.210 nan 0.000 0.410 41 F N 1.360 121.042 119.950 -0.445 0.000 2.046 41 F HA -0.307 4.220 4.527 -0.001 0.000 0.297 41 F C 2.392 177.785 175.800 -0.679 0.000 1.123 41 F CA 1.788 59.317 58.000 -0.784 0.000 1.199 41 F CB -0.660 37.400 39.000 -1.567 0.000 0.972 41 F HN -0.037 nan 8.300 nan 0.000 0.474 42 Y N 0.352 120.495 120.300 -0.262 0.000 2.274 42 Y HA -0.210 4.341 4.550 0.002 0.000 0.290 42 Y C 2.880 178.599 175.900 -0.302 0.000 1.145 42 Y CA 1.228 59.179 58.100 -0.249 0.000 1.203 42 Y CB -0.831 37.623 38.460 -0.010 0.000 0.984 42 Y HN 0.193 nan 8.280 nan 0.000 0.533 43 S N -1.784 113.848 115.700 -0.114 0.000 2.453 43 S HA -0.112 4.358 4.470 0.001 0.000 0.231 43 S C 1.705 176.190 174.600 -0.192 0.000 1.005 43 S CA 1.377 59.499 58.200 -0.129 0.000 0.949 43 S CB -0.593 62.556 63.200 -0.085 0.000 0.774 43 S HN 0.334 nan 8.310 nan 0.000 0.510 44 T N 1.776 116.152 114.554 -0.296 0.000 2.925 44 T HA 0.177 4.527 4.350 0.001 0.000 0.245 44 T C 1.908 176.387 174.700 -0.369 0.000 1.025 44 T CA 0.960 62.878 62.100 -0.303 0.000 1.149 44 T CB -0.306 68.374 68.868 -0.313 0.000 0.866 44 T HN 0.248 nan 8.240 nan 0.000 0.437 45 V N 1.637 121.161 119.914 -0.650 0.000 2.407 45 V HA 0.024 4.144 4.120 0.001 0.000 0.245 45 V C 2.234 178.122 176.094 -0.344 0.000 1.041 45 V CA 1.257 63.183 62.300 -0.623 0.000 1.040 45 V CB -0.302 30.745 31.823 -1.293 0.000 0.671 45 V HN 0.370 nan 8.190 nan 0.000 0.455 46 E N -0.053 119.973 120.200 -0.290 0.000 2.474 46 E HA 0.178 4.529 4.350 0.001 0.000 0.195 46 E C 1.688 178.245 176.600 -0.072 0.000 1.039 46 E CA 0.724 57.093 56.400 -0.053 0.000 0.881 46 E CB 0.412 30.205 29.700 0.154 0.000 0.970 46 E HN 0.597 nan 8.360 nan 0.000 0.486 47 G N 2.039 110.759 108.800 -0.133 0.000 2.198 47 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 47 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 47 G C 0.254 175.080 174.900 -0.124 0.000 1.025 47 G CA 0.348 45.381 45.100 -0.112 0.000 0.769 47 G HN 0.192 nan 8.290 nan 0.000 0.507 48 L N -0.562 120.563 121.223 -0.163 0.000 2.418 48 L HA 0.455 4.796 4.340 0.001 0.000 0.265 48 L C 1.510 178.303 176.870 -0.129 0.000 1.143 48 L CA -0.978 53.742 54.840 -0.201 0.000 0.809 48 L CB 0.597 42.469 42.059 -0.312 0.000 1.124 48 L HN 0.155 nan 8.230 nan 0.000 0.456 49 R N 2.084 122.515 120.500 -0.115 0.000 2.679 49 R HA 0.029 4.370 4.340 0.001 0.000 0.268 49 R C -1.541 174.725 176.300 -0.057 0.000 1.044 49 R CA -1.229 54.825 56.100 -0.076 0.000 1.105 49 R CB 0.124 30.384 30.300 -0.067 0.000 0.989 49 R HN 0.367 nan 8.270 nan 0.000 0.447 50 P HA -0.244 nan 4.420 nan 0.000 0.216 50 P C 1.114 178.421 177.300 0.011 0.000 1.157 50 P CA 1.133 64.226 63.100 -0.013 0.000 0.880 50 P CB 0.056 31.749 31.700 -0.013 0.000 0.791 51 I N -0.455 120.119 120.570 0.006 0.000 2.361 51 I HA -0.198 3.972 4.170 0.001 0.000 0.251 51 I C 1.329 177.479 176.117 0.055 0.000 1.133 51 I CA 1.847 63.165 61.300 0.031 0.000 1.413 51 I CB -0.820 37.189 38.000 0.014 0.000 1.073 51 I HN -0.161 nan 8.210 nan 0.000 0.424 52 D N 0.628 121.030 120.400 0.004 0.000 2.183 52 D HA -0.035 4.605 4.640 0.001 0.000 0.203 52 D C 2.233 178.554 176.300 0.036 0.000 0.969 52 D CA 1.322 55.318 54.000 -0.007 0.000 0.842 52 D CB -0.141 40.584 40.800 -0.126 0.000 0.957 52 D HN 0.475 nan 8.370 nan 0.000 0.484 53 A N 0.743 123.576 122.820 0.022 0.000 1.930 53 A HA -0.099 4.221 4.320 0.001 0.000 0.217 53 A C 2.120 179.819 177.584 0.191 0.000 1.175 53 A CA 0.764 52.861 52.037 0.100 0.000 0.627 53 A CB -0.523 18.544 19.000 0.112 0.000 0.815 53 A HN 0.234 nan 8.150 nan 0.000 0.443 54 L N -1.680 119.631 121.223 0.147 0.000 2.056 54 L HA -0.088 4.253 4.340 0.001 0.000 0.207 54 L C 2.252 179.205 176.870 0.137 0.000 1.078 54 L CA 2.224 57.147 54.840 0.138 0.000 0.749 54 L CB -0.925 41.192 42.059 0.097 0.000 0.901 54 L HN 0.499 nan 8.230 nan 0.000 0.433 55 Y N -0.880 119.452 120.300 0.052 0.000 2.145 55 Y HA -0.328 4.222 4.550 0.001 0.000 0.286 55 Y C 2.376 178.315 175.900 0.066 0.000 1.145 55 Y CA 2.229 60.356 58.100 0.046 0.000 1.148 55 Y CB -0.558 37.924 38.460 0.037 0.000 0.981 55 Y HN 0.291 nan 8.280 nan 0.000 0.507 56 F N 0.350 120.331 119.950 0.051 0.000 2.134 56 F HA -0.213 4.314 4.527 0.000 0.000 0.299 56 F C 2.433 178.190 175.800 -0.072 0.000 1.097 56 F CA 1.943 59.909 58.000 -0.058 0.000 1.264 56 F CB -0.751 38.128 39.000 -0.202 0.000 1.001 56 F HN -0.005 nan 8.300 nan 0.000 0.479 57 S N -0.296 115.416 115.700 0.020 0.000 2.368 57 S HA -0.162 4.308 4.470 0.001 0.000 0.225 57 S C 2.223 176.806 174.600 -0.029 0.000 1.030 57 S CA 1.347 59.650 58.200 0.173 0.000 0.999 57 S CB -0.631 62.806 63.200 0.395 0.000 0.844 57 S HN 0.250 nan 8.310 nan 0.000 0.459 58 V N 2.092 121.932 119.914 -0.123 0.000 2.270 58 V HA -0.135 3.986 4.120 0.001 0.000 0.245 58 V C 2.510 178.431 176.094 -0.288 0.000 1.043 58 V CA 1.750 63.930 62.300 -0.201 0.000 1.014 58 V CB -0.892 30.806 31.823 -0.208 0.000 0.645 58 V HN 0.573 nan 8.190 nan 0.000 0.447 59 V N -2.517 117.149 119.914 -0.413 0.000 2.759 59 V HA -0.162 3.959 4.120 0.001 0.000 0.256 59 V C 2.087 178.001 176.094 -0.301 0.000 1.080 59 V CA 2.279 64.360 62.300 -0.366 0.000 1.101 59 V CB -1.214 30.359 31.823 -0.416 0.000 0.698 59 V HN 0.529 nan 8.190 nan 0.000 0.477 60 T N 1.242 115.556 114.554 -0.400 0.000 2.770 60 T HA 0.127 4.477 4.350 0.001 0.000 0.258 60 T C 1.858 176.419 174.700 -0.231 0.000 1.039 60 T CA 1.808 63.686 62.100 -0.370 0.000 1.143 60 T CB -0.314 68.230 68.868 -0.540 0.000 0.866 60 T HN 0.409 nan 8.240 nan 0.000 0.428 61 L N 1.567 122.647 121.223 -0.239 0.000 2.275 61 L HA -0.036 4.304 4.340 0.001 0.000 0.215 61 L C 2.645 179.435 176.870 -0.132 0.000 1.119 61 L CA 1.286 55.989 54.840 -0.229 0.000 0.790 61 L CB -0.926 40.944 42.059 -0.314 0.000 0.919 61 L HN 0.450 nan 8.230 nan 0.000 0.443 62 T N -5.027 109.430 114.554 -0.160 0.000 3.129 62 T HA -0.015 4.336 4.350 0.001 0.000 0.251 62 T C 1.206 175.979 174.700 0.122 0.000 1.117 62 T CA 0.680 62.689 62.100 -0.152 0.000 1.034 62 T CB -0.228 68.510 68.868 -0.216 0.000 0.968 62 T HN 0.462 nan 8.240 nan 0.000 0.526 63 T N -1.416 113.167 114.554 0.048 0.000 6.157 63 T HA -0.269 4.082 4.350 0.001 0.000 0.281 63 T C 1.119 175.820 174.700 0.002 0.000 2.039 63 T CA 0.780 62.894 62.100 0.024 0.000 3.312 63 T CB -2.742 66.159 68.868 0.056 0.000 1.589 63 T HN 0.363 nan 8.240 nan 0.000 1.129 64 V N 1.416 121.318 119.914 -0.021 0.000 2.295 64 V HA 0.352 4.473 4.120 0.001 0.000 0.246 64 V C 2.184 178.266 176.094 -0.020 0.000 1.049 64 V CA 2.121 64.409 62.300 -0.019 0.000 1.024 64 V CB -1.400 30.394 31.823 -0.048 0.000 0.648 64 V HN 2.042 nan 8.190 nan 0.000 0.447 65 G N 0.409 109.174 108.800 -0.058 0.000 2.705 65 G HA2 -0.136 3.824 3.960 0.001 0.000 0.686 65 G HA3 -0.136 3.824 3.960 0.001 0.000 0.686 65 G C -0.913 174.016 174.900 0.048 0.000 1.285 65 G CA -0.127 44.960 45.100 -0.022 0.000 0.800 65 G HN 0.354 nan 8.290 nan 0.000 0.611 66 D N 0.491 120.976 120.400 0.141 0.000 2.233 66 D HA 0.557 5.198 4.640 0.001 0.000 0.240 66 D C 1.417 177.852 176.300 0.225 0.000 1.074 66 D CA 0.515 54.685 54.000 0.282 0.000 0.838 66 D CB 1.148 42.272 40.800 0.540 0.000 1.124 66 D HN 0.764 nan 8.370 nan 0.000 0.475 67 G N 3.219 112.132 108.800 0.188 0.000 2.813 67 G HA2 -0.129 3.832 3.960 0.001 0.000 0.209 67 G HA3 -0.129 3.832 3.960 0.001 0.000 0.209 67 G C 1.059 176.031 174.900 0.119 0.000 1.150 67 G CA 0.129 45.306 45.100 0.129 0.000 0.785 67 G HN 0.482 nan 8.290 nan 0.000 0.535 68 N N -1.599 117.196 118.700 0.157 0.000 2.503 68 N HA 0.216 4.956 4.740 0.001 0.000 0.210 68 N C -0.329 175.272 175.510 0.153 0.000 1.077 68 N CA -0.484 52.643 53.050 0.129 0.000 0.855 68 N CB 0.547 39.101 38.487 0.112 0.000 1.323 68 N HN 0.207 nan 8.380 nan 0.000 0.452 69 F N 1.253 121.228 119.950 0.042 0.000 2.422 69 F HA 0.613 5.140 4.527 0.000 0.000 0.333 69 F C -0.673 175.096 175.800 -0.052 0.000 1.095 69 F CA -0.465 57.501 58.000 -0.057 0.000 1.038 69 F CB 1.161 40.054 39.000 -0.177 0.000 1.156 69 F HN -0.257 nan 8.300 nan 0.000 0.483 70 S N 6.412 121.432 115.700 -1.134 0.000 2.547 70 S HA 0.431 4.902 4.470 0.001 0.000 0.281 70 S C -2.810 171.021 174.600 -1.281 0.000 1.118 70 S CA -1.207 56.523 58.200 -0.783 0.000 0.947 70 S CB 2.134 65.148 63.200 -0.310 0.000 1.053 70 S HN 0.454 nan 8.310 nan 0.000 0.482 71 P HA 0.046 nan 4.420 nan 0.000 0.265 71 P C -0.355 176.812 177.300 -0.222 0.000 1.187 71 P CA 0.246 63.151 63.100 -0.325 0.000 0.766 71 P CB 0.577 32.372 31.700 0.159 0.000 0.820 72 Q N 0.244 119.985 119.800 -0.098 0.000 2.378 72 Q HA 0.058 4.398 4.340 0.001 0.000 0.216 72 Q C 0.907 176.927 176.000 0.034 0.000 0.892 72 Q CA 0.528 56.304 55.803 -0.044 0.000 0.931 72 Q CB 0.121 28.846 28.738 -0.021 0.000 1.086 72 Q HN 0.611 nan 8.270 nan 0.000 0.528 73 T N -1.786 112.821 114.554 0.087 0.000 2.934 73 T HA 0.178 4.528 4.350 0.001 0.000 0.283 73 T C 0.337 175.142 174.700 0.175 0.000 1.005 73 T CA -0.704 61.471 62.100 0.124 0.000 1.041 73 T CB 1.495 70.451 68.868 0.145 0.000 1.042 73 T HN -0.204 nan 8.240 nan 0.000 0.505 74 D N 0.008 120.514 120.400 0.176 0.000 2.178 74 D HA -0.007 4.634 4.640 0.001 0.000 0.202 74 D C 1.360 177.847 176.300 0.312 0.000 0.974 74 D CA 0.791 54.906 54.000 0.190 0.000 0.841 74 D CB -0.266 40.613 40.800 0.132 0.000 0.953 74 D HN 0.667 nan 8.370 nan 0.000 0.478 75 F N 0.957 120.999 119.950 0.153 0.000 2.146 75 F HA -0.112 4.415 4.527 0.001 0.000 0.298 75 F C 2.241 178.263 175.800 0.370 0.000 1.096 75 F CA 0.970 59.104 58.000 0.224 0.000 1.275 75 F CB 0.148 39.266 39.000 0.195 0.000 1.008 75 F HN 0.007 nan 8.300 nan 0.000 0.480 76 G N 0.389 109.459 108.800 0.450 0.000 2.422 76 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 76 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 76 G C 1.555 176.711 174.900 0.427 0.000 1.146 76 G CA 0.657 46.042 45.100 0.476 0.000 0.769 76 G HN 0.289 nan 8.290 nan 0.000 0.547 77 K N -0.128 120.466 120.400 0.324 0.000 2.025 77 K HA 0.109 4.429 4.320 0.001 0.000 0.207 77 K C 2.408 179.159 176.600 0.252 0.000 1.049 77 K CA 0.815 57.259 56.287 0.261 0.000 0.933 77 K CB -0.198 32.412 32.500 0.184 0.000 0.714 77 K HN 0.309 nan 8.250 nan 0.000 0.438 78 I N 0.283 121.013 120.570 0.267 0.000 2.179 78 I HA -0.266 3.904 4.170 0.001 0.000 0.242 78 I C 2.228 178.459 176.117 0.191 0.000 1.088 78 I CA 1.138 62.574 61.300 0.226 0.000 1.357 78 I CB -0.259 37.892 38.000 0.250 0.000 1.051 78 I HN 0.074 nan 8.210 nan 0.000 0.409 79 F N 1.820 121.784 119.950 0.024 0.000 2.095 79 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 79 F C 2.542 178.276 175.800 -0.110 0.000 1.104 79 F CA 2.145 59.989 58.000 -0.260 0.000 1.232 79 F CB -0.590 37.748 39.000 -1.103 0.000 0.987 79 F HN -0.056 nan 8.300 nan 0.000 0.475 80 T N 1.595 116.277 114.554 0.214 0.000 2.720 80 T HA -0.201 4.149 4.350 0.001 0.000 0.268 80 T C 2.108 176.897 174.700 0.148 0.000 1.037 80 T CA 1.973 64.265 62.100 0.321 0.000 1.144 80 T CB -0.523 68.650 68.868 0.509 0.000 0.864 80 T HN 0.300 nan 8.240 nan 0.000 0.444 81 I N 0.704 121.356 120.570 0.136 0.000 2.127 81 I HA -0.171 3.999 4.170 0.001 0.000 0.241 81 I C 2.281 178.503 176.117 0.175 0.000 1.075 81 I CA 1.395 62.787 61.300 0.153 0.000 1.334 81 I CB -0.391 37.719 38.000 0.184 0.000 1.040 81 I HN 0.204 nan 8.210 nan 0.000 0.405 82 L N -0.908 120.353 121.223 0.063 0.000 2.093 82 L HA -0.233 4.107 4.340 0.001 0.000 0.208 82 L C 2.626 179.466 176.870 -0.050 0.000 1.085 82 L CA 1.387 56.242 54.840 0.025 0.000 0.755 82 L CB -0.771 41.243 42.059 -0.075 0.000 0.904 82 L HN 0.257 nan 8.230 nan 0.000 0.435 83 Y N 0.855 120.898 120.300 -0.429 0.000 2.165 83 Y HA -0.300 4.250 4.550 0.001 0.000 0.286 83 Y C 2.521 178.302 175.900 -0.197 0.000 1.155 83 Y CA 1.470 59.295 58.100 -0.458 0.000 1.164 83 Y CB 0.063 38.145 38.460 -0.630 0.000 0.978 83 Y HN 0.027 nan 8.280 nan 0.000 0.513 84 I N -0.928 119.564 120.570 -0.131 0.000 2.142 84 I HA -0.344 3.827 4.170 0.001 0.000 0.240 84 I C 1.908 177.866 176.117 -0.265 0.000 1.078 84 I CA 1.415 62.561 61.300 -0.257 0.000 1.343 84 I CB -0.533 37.294 38.000 -0.290 0.000 1.046 84 I HN 0.145 nan 8.210 nan 0.000 0.405 85 F N 0.660 120.554 119.950 -0.094 0.000 2.171 85 F HA -0.186 4.341 4.527 0.001 0.000 0.300 85 F C 2.299 178.048 175.800 -0.085 0.000 1.090 85 F CA 1.503 59.457 58.000 -0.076 0.000 1.293 85 F CB -0.423 38.542 39.000 -0.057 0.000 1.013 85 F HN -0.014 nan 8.300 nan 0.000 0.486 86 I N -1.390 119.214 120.570 0.058 0.000 2.585 86 I HA -0.047 4.124 4.170 0.001 0.000 0.254 86 I C 2.561 178.632 176.117 -0.077 0.000 1.129 86 I CA 1.152 62.449 61.300 -0.004 0.000 1.455 86 I CB -0.778 37.212 38.000 -0.017 0.000 1.111 86 I HN 0.122 nan 8.210 nan 0.000 0.433 87 G N 0.659 109.342 108.800 -0.195 0.000 2.539 87 G HA2 0.014 3.975 3.960 0.001 0.000 0.215 87 G HA3 0.014 3.975 3.960 0.001 0.000 0.215 87 G C 1.664 176.462 174.900 -0.169 0.000 1.141 87 G CA 0.006 44.949 45.100 -0.262 0.000 0.806 87 G HN 0.186 nan 8.290 nan 0.000 0.533 88 I N 1.506 122.004 120.570 -0.120 0.000 2.163 88 I HA -0.145 4.026 4.170 0.001 0.000 0.243 88 I C 3.071 179.279 176.117 0.152 0.000 1.085 88 I CA 1.212 62.535 61.300 0.037 0.000 1.347 88 I CB -0.419 37.579 38.000 -0.003 0.000 1.044 88 I HN 0.244 nan 8.210 nan 0.000 0.408 89 G N 1.127 109.966 108.800 0.066 0.000 2.476 89 G HA2 -0.303 3.658 3.960 0.001 0.000 0.218 89 G HA3 -0.303 3.658 3.960 0.001 0.000 0.218 89 G C 1.630 176.592 174.900 0.102 0.000 1.164 89 G CA 1.036 46.185 45.100 0.082 0.000 0.768 89 G HN 0.292 nan 8.290 nan 0.000 0.560 90 L N 0.843 122.094 121.223 0.046 0.000 1.976 90 L HA -0.035 4.306 4.340 0.001 0.000 0.209 90 L C 2.938 179.840 176.870 0.053 0.000 1.071 90 L CA 1.738 56.598 54.840 0.034 0.000 0.746 90 L CB -0.841 41.201 42.059 -0.029 0.000 0.890 90 L HN 0.081 nan 8.230 nan 0.000 0.432 91 V N -0.343 119.561 119.914 -0.017 0.000 2.324 91 V HA -0.334 3.787 4.120 0.001 0.000 0.250 91 V C 2.380 178.437 176.094 -0.061 0.000 1.060 91 V CA 2.353 64.603 62.300 -0.084 0.000 1.042 91 V CB -0.867 30.817 31.823 -0.232 0.000 0.650 91 V HN 0.413 nan 8.190 nan 0.000 0.450 92 F N 0.878 120.861 119.950 0.055 0.000 2.456 92 F HA 0.111 4.638 4.527 0.000 0.000 0.298 92 F C 2.289 178.158 175.800 0.114 0.000 1.104 92 F CA 1.108 59.149 58.000 0.068 0.000 1.435 92 F CB -0.839 38.165 39.000 0.008 0.000 1.078 92 F HN 0.188 nan 8.300 nan 0.000 0.546 93 G N -0.786 108.169 108.800 0.258 0.000 2.422 93 G HA2 -0.283 3.677 3.960 0.001 0.000 0.218 93 G HA3 -0.283 3.677 3.960 0.001 0.000 0.218 93 G C 1.603 176.657 174.900 0.257 0.000 1.140 93 G CA 0.476 45.718 45.100 0.235 0.000 0.775 93 G HN 0.400 nan 8.290 nan 0.000 0.545 94 F N 1.023 121.019 119.950 0.078 0.000 2.163 94 F HA 0.139 4.667 4.527 0.002 0.000 0.297 94 F C 2.386 178.251 175.800 0.108 0.000 1.094 94 F CA 0.933 58.966 58.000 0.054 0.000 1.290 94 F CB -0.011 38.966 39.000 -0.039 0.000 1.017 94 F HN 0.060 nan 8.300 nan 0.000 0.483 95 I N -0.110 120.477 120.570 0.027 0.000 2.286 95 I HA -0.315 3.856 4.170 0.001 0.000 0.248 95 I C 2.437 178.552 176.117 -0.004 0.000 1.115 95 I CA 1.643 62.902 61.300 -0.068 0.000 1.392 95 I CB -0.682 37.293 38.000 -0.041 0.000 1.065 95 I HN 0.260 nan 8.210 nan 0.000 0.418 96 H N 1.787 120.867 119.070 0.016 0.000 2.319 96 H HA -0.162 4.394 4.556 0.001 0.000 0.299 96 H C 2.084 177.409 175.328 -0.006 0.000 1.092 96 H CA 1.755 57.824 56.048 0.035 0.000 1.302 96 H CB 0.132 29.941 29.762 0.077 0.000 1.373 96 H HN -0.019 nan 8.280 nan 0.000 0.497 97 K N 0.105 120.430 120.400 -0.125 0.000 2.103 97 K HA -0.051 4.269 4.320 0.001 0.000 0.204 97 K C 2.303 178.816 176.600 -0.146 0.000 1.052 97 K CA 0.799 56.995 56.287 -0.152 0.000 0.945 97 K CB -0.713 31.827 32.500 0.066 0.000 0.722 97 K HN 0.312 nan 8.250 nan 0.000 0.443 98 L N 1.085 122.211 121.223 -0.162 0.000 2.079 98 L HA -0.110 4.231 4.340 0.001 0.000 0.210 98 L C 1.999 178.736 176.870 -0.222 0.000 1.081 98 L CA 1.971 56.693 54.840 -0.196 0.000 0.752 98 L CB -0.571 41.285 42.059 -0.337 0.000 0.896 98 L HN 0.127 nan 8.230 nan 0.000 0.433 99 A N -1.777 120.940 122.820 -0.173 0.000 1.943 99 A HA 0.075 4.396 4.320 0.001 0.000 0.213 99 A C 2.111 179.603 177.584 -0.154 0.000 1.181 99 A CA 1.159 53.116 52.037 -0.132 0.000 0.653 99 A CB -0.600 18.359 19.000 -0.068 0.000 0.833 99 A HN 0.252 nan 8.150 nan 0.000 0.451 100 V N 0.843 120.631 119.914 -0.211 0.000 2.446 100 V HA -0.094 4.026 4.120 0.001 0.000 0.244 100 V C 1.339 177.318 176.094 -0.192 0.000 1.039 100 V CA 1.683 63.855 62.300 -0.213 0.000 1.045 100 V CB -0.595 31.023 31.823 -0.341 0.000 0.681 100 V HN 0.528 nan 8.190 nan 0.000 0.459 101 N N -0.788 117.780 118.700 -0.221 0.000 2.235 101 N HA 0.174 4.914 4.740 0.001 0.000 0.209 101 N C 0.658 175.993 175.510 -0.291 0.000 1.122 101 N CA 0.365 53.290 53.050 -0.208 0.000 0.845 101 N CB 1.798 40.188 38.487 -0.161 0.000 1.004 101 N HN 0.364 nan 8.380 nan 0.000 0.499 102 V N -0.743 118.974 119.914 -0.327 0.000 3.264 102 V HA 0.083 4.203 4.120 0.001 0.000 0.262 102 V C 1.463 177.407 176.094 -0.249 0.000 1.616 102 V CA 0.227 62.297 62.300 -0.384 0.000 1.033 102 V CB 1.095 32.504 31.823 -0.690 0.000 0.865 102 V HN 0.004 nan 8.190 nan 0.000 0.420 103 Q N 0.117 119.800 119.800 -0.196 0.000 2.462 103 Q HA 0.183 4.524 4.340 0.001 0.000 0.224 103 Q C 1.815 177.754 176.000 -0.102 0.000 0.911 103 Q CA 0.960 56.684 55.803 -0.131 0.000 0.925 103 Q CB 0.077 28.751 28.738 -0.107 0.000 1.063 103 Q HN 0.372 nan 8.270 nan 0.000 0.572 104 L N 1.238 122.398 121.223 -0.105 0.000 1.971 104 L HA -0.062 4.278 4.340 0.001 0.000 0.215 104 L C -1.069 175.757 176.870 -0.073 0.000 1.072 104 L CA 2.216 57.008 54.840 -0.080 0.000 0.758 104 L CB -1.298 40.712 42.059 -0.081 0.000 0.889 104 L HN 0.159 nan 8.230 nan 0.000 0.433 105 P HA -0.191 nan 4.420 nan 0.000 0.214 105 P C 2.006 179.266 177.300 -0.067 0.000 1.163 105 P CA 2.039 65.094 63.100 -0.075 0.000 0.889 105 P CB -0.165 31.481 31.700 -0.090 0.000 0.790 106 S N -1.831 113.822 115.700 -0.077 0.000 2.462 106 S HA -0.138 4.333 4.470 0.001 0.000 0.243 106 S C 1.633 176.203 174.600 -0.050 0.000 1.003 106 S CA 1.048 59.209 58.200 -0.065 0.000 0.970 106 S CB -0.957 62.199 63.200 -0.073 0.000 0.762 106 S HN -0.025 nan 8.310 nan 0.000 0.510 107 I N -0.395 120.146 120.570 -0.049 0.000 2.899 107 I HA 0.067 4.237 4.170 0.001 0.000 0.257 107 I C 2.056 178.153 176.117 -0.033 0.000 1.115 107 I CA 0.199 61.476 61.300 -0.038 0.000 1.451 107 I CB -0.365 37.613 38.000 -0.037 0.000 1.251 107 I HN 0.260 nan 8.210 nan 0.000 0.456 108 L N 0.942 122.142 121.223 -0.037 0.000 1.970 108 L HA -0.199 4.142 4.340 0.001 0.000 0.212 108 L C 2.461 179.313 176.870 -0.029 0.000 1.071 108 L CA 2.087 56.908 54.840 -0.032 0.000 0.751 108 L CB -0.764 41.274 42.059 -0.036 0.000 0.889 108 L HN 0.079 nan 8.230 nan 0.000 0.432 109 S N -0.358 115.322 115.700 -0.033 0.000 2.442 109 S HA -0.155 4.315 4.470 0.001 0.000 0.236 109 S C 1.716 176.300 174.600 -0.026 0.000 1.007 109 S CA 1.223 59.405 58.200 -0.030 0.000 0.965 109 S CB -0.653 62.527 63.200 -0.034 0.000 0.773 109 S HN 0.603 nan 8.310 nan 0.000 0.504 110 N N 0.899 119.583 118.700 -0.027 0.000 2.446 110 N HA 0.100 4.840 4.740 0.001 0.000 0.179 110 N C 1.119 176.618 175.510 -0.019 0.000 1.054 110 N CA 0.353 53.389 53.050 -0.023 0.000 0.905 110 N CB -0.108 38.364 38.487 -0.025 0.000 0.973 110 N HN 0.193 nan 8.380 nan 0.000 0.448 111 L N 0.458 121.670 121.223 -0.019 0.000 2.591 111 L HA 0.221 4.562 4.340 0.001 0.000 0.228 111 L C -0.192 176.669 176.870 -0.014 0.000 1.133 111 L CA 0.307 55.137 54.840 -0.016 0.000 0.880 111 L CB -0.419 41.631 42.059 -0.016 0.000 1.033 111 L HN -0.035 nan 8.230 nan 0.000 0.450 112 V N 1.929 121.834 119.914 -0.015 0.000 2.405 112 V HA 0.153 4.274 4.120 0.001 0.000 0.264 112 V C -1.185 174.902 176.094 -0.012 0.000 1.048 112 V CA -1.294 60.998 62.300 -0.014 0.000 0.966 112 V CB 0.240 32.054 31.823 -0.015 0.000 1.015 112 V HN 0.256 nan 8.190 nan 0.000 0.477 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 113 P CB 0.000 31.695 31.700 -0.008 0.000 0.726