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 3cyi_1_A DATA FIRST_RESID 31 DATA SEQUENCE MSIHSGRIAA VHNVPLSVLI RPLPSVLDPA KVQSLVDTIR EDPDSVPPID DATA SEQUENCE VLWIKGAQGG DYFYSFGGSH RYAAYQQLQR ETIPAKLVQS TLSDLRVYLG DATA SEQUENCE ASTPDLQ 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 31 M HA 0.000 nan 4.480 nan 0.000 0.227 31 M C 0.000 176.296 176.300 -0.007 0.000 1.140 31 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 31 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 32 S N 0.284 115.976 115.700 -0.013 0.000 2.634 32 S HA 0.914 5.380 4.470 -0.007 0.000 0.296 32 S C -0.892 173.701 174.600 -0.012 0.000 1.104 32 S CA -0.625 57.567 58.200 -0.012 0.000 0.920 32 S CB 2.123 65.311 63.200 -0.020 0.000 1.111 32 S HN 0.352 nan 8.310 nan 0.000 0.493 33 I N -1.267 119.308 120.570 0.008 0.000 3.042 33 I HA 0.564 4.730 4.170 -0.007 0.000 0.310 33 I C -0.693 175.476 176.117 0.087 0.000 1.117 33 I CA -0.652 60.668 61.300 0.033 0.000 1.003 33 I CB 1.441 39.465 38.000 0.041 0.000 1.228 33 I HN 0.674 nan 8.210 nan 0.000 0.443 34 H N 1.074 120.147 119.070 0.006 0.000 2.488 34 H HA 0.635 5.186 4.556 -0.008 0.000 0.322 34 H C -0.996 174.336 175.328 0.007 0.000 1.078 34 H CA -0.569 55.483 56.048 0.007 0.000 1.260 34 H CB 1.275 31.042 29.762 0.009 0.000 1.425 34 H HN 0.775 nan 8.280 nan 0.000 0.471 35 S N 3.198 118.958 115.700 0.100 0.000 2.500 35 S HA 0.750 5.216 4.470 -0.007 0.000 0.301 35 S C -0.400 174.174 174.600 -0.044 0.000 1.092 35 S CA -0.163 58.049 58.200 0.021 0.000 1.030 35 S CB 1.470 64.688 63.200 0.029 0.000 1.031 35 S HN 0.910 nan 8.310 nan 0.000 0.483 36 G N 2.675 111.447 108.800 -0.048 0.000 2.606 36 G HA2 0.486 4.441 3.960 -0.007 0.000 0.300 36 G HA3 0.486 4.441 3.960 -0.007 0.000 0.300 36 G C -1.285 173.593 174.900 -0.037 0.000 1.360 36 G CA -1.041 44.022 45.100 -0.062 0.000 0.783 36 G HN 0.953 nan 8.290 nan 0.000 0.484 37 R N -0.487 119.995 120.500 -0.030 0.000 2.734 37 R HA 0.351 4.686 4.340 -0.007 0.000 0.266 37 R C -0.260 176.038 176.300 -0.004 0.000 1.044 37 R CA -0.324 55.764 56.100 -0.020 0.000 1.128 37 R CB 0.620 30.914 30.300 -0.009 0.000 1.010 37 R HN 0.327 nan 8.270 nan 0.000 0.461 38 I N 1.622 122.188 120.570 -0.006 0.000 2.556 38 I HA 0.175 4.341 4.170 -0.007 0.000 0.284 38 I C 0.283 176.453 176.117 0.088 0.000 1.114 38 I CA 0.174 61.490 61.300 0.028 0.000 1.418 38 I CB 1.087 39.088 38.000 0.003 0.000 1.394 38 I HN 0.771 nan 8.210 nan 0.000 0.552 39 A N 5.590 128.477 122.820 0.110 0.000 2.435 39 A HA 0.951 5.267 4.320 -0.007 0.000 0.304 39 A C -0.942 176.731 177.584 0.148 0.000 1.064 39 A CA -0.516 51.615 52.037 0.156 0.000 0.727 39 A CB 1.771 20.838 19.000 0.110 0.000 1.284 39 A HN 0.810 nan 8.150 nan 0.000 0.415 40 A N 1.127 124.056 122.820 0.182 0.000 2.517 40 A HA 0.628 4.944 4.320 -0.007 0.000 0.297 40 A C -0.982 176.566 177.584 -0.061 0.000 1.050 40 A CA -0.408 51.667 52.037 0.063 0.000 0.694 40 A CB 1.107 20.217 19.000 0.183 0.000 1.277 40 A HN 1.305 nan 8.150 nan 0.000 0.400 41 V N 4.584 124.372 119.914 -0.209 0.000 2.488 41 V HA 0.380 4.495 4.120 -0.007 0.000 0.277 41 V C -0.003 175.786 176.094 -0.508 0.000 1.046 41 V CA 0.126 62.290 62.300 -0.228 0.000 0.986 41 V CB 0.429 32.172 31.823 -0.134 0.000 0.989 41 V HN 0.883 nan 8.190 nan 0.000 0.475 42 H N 2.780 121.800 119.070 -0.083 0.000 2.928 42 H HA 0.395 4.947 4.556 -0.007 0.000 0.371 42 H C -0.760 174.478 175.328 -0.149 0.000 1.186 42 H CA -0.951 55.024 56.048 -0.122 0.000 1.134 42 H CB 1.941 31.593 29.762 -0.183 0.000 1.824 42 H HN 0.495 nan 8.280 nan 0.000 0.554 43 N N 1.598 120.292 118.700 -0.010 0.000 2.402 43 N HA 0.128 4.864 4.740 -0.007 0.000 0.252 43 N C -0.416 175.011 175.510 -0.138 0.000 1.118 43 N CA -0.085 52.916 53.050 -0.083 0.000 0.945 43 N CB 1.330 39.779 38.487 -0.063 0.000 1.147 43 N HN 0.168 nan 8.380 nan 0.000 0.495 44 V N 4.464 124.259 119.914 -0.199 0.000 2.435 44 V HA 0.317 4.432 4.120 -0.007 0.000 0.290 44 V C -2.036 173.916 176.094 -0.236 0.000 1.030 44 V CA -2.032 60.093 62.300 -0.292 0.000 0.881 44 V CB 1.788 33.383 31.823 -0.380 0.000 0.983 44 V HN 0.429 nan 8.190 nan 0.000 0.445 45 P HA 0.054 nan 4.420 nan 0.000 0.263 45 P C 0.939 178.153 177.300 -0.143 0.000 1.195 45 P CA -0.090 62.915 63.100 -0.158 0.000 0.762 45 P CB 0.463 32.079 31.700 -0.140 0.000 0.799 46 L N 2.964 124.118 121.223 -0.116 0.000 2.089 46 L HA -0.209 4.126 4.340 -0.007 0.000 0.213 46 L C 2.193 179.047 176.870 -0.026 0.000 1.079 46 L CA 2.617 57.411 54.840 -0.078 0.000 0.758 46 L CB -1.966 40.009 42.059 -0.140 0.000 0.891 46 L HN 0.423 nan 8.230 nan 0.000 0.433 47 S N -0.496 115.174 115.700 -0.050 0.000 2.419 47 S HA -0.107 4.358 4.470 -0.007 0.000 0.233 47 S C 1.776 176.355 174.600 -0.036 0.000 1.016 47 S CA 1.086 59.267 58.200 -0.032 0.000 0.974 47 S CB -0.909 62.267 63.200 -0.040 0.000 0.786 47 S HN 0.378 nan 8.310 nan 0.000 0.492 48 V N -0.869 119.008 119.914 -0.062 0.000 3.541 48 V HA 0.400 4.515 4.120 -0.007 0.000 0.267 48 V C 0.600 176.682 176.094 -0.020 0.000 1.213 48 V CA -0.070 62.204 62.300 -0.042 0.000 1.149 48 V CB -0.998 30.790 31.823 -0.059 0.000 0.822 48 V HN 0.450 nan 8.190 nan 0.000 0.462 49 L N 1.905 123.104 121.223 -0.039 0.000 2.361 49 L HA 0.416 4.752 4.340 -0.007 0.000 0.278 49 L C -0.128 176.649 176.870 -0.154 0.000 1.113 49 L CA -0.139 54.663 54.840 -0.063 0.000 0.849 49 L CB 0.778 42.829 42.059 -0.013 0.000 1.155 49 L HN 0.162 nan 8.230 nan 0.000 0.452 50 I N 4.983 125.373 120.570 -0.300 0.000 2.352 50 I HA 0.179 4.344 4.170 -0.007 0.000 0.290 50 I C 0.353 176.190 176.117 -0.466 0.000 1.036 50 I CA -0.116 60.925 61.300 -0.433 0.000 1.336 50 I CB 0.327 37.835 38.000 -0.820 0.000 1.407 50 I HN 0.503 nan 8.210 nan 0.000 0.497 51 R N 7.156 127.444 120.500 -0.354 0.000 2.396 51 R HA 0.282 4.618 4.340 -0.007 0.000 0.292 51 R C -1.984 174.184 176.300 -0.220 0.000 1.240 51 R CA -1.455 54.416 56.100 -0.382 0.000 1.270 51 R CB 0.859 30.905 30.300 -0.422 0.000 1.108 51 R HN 0.411 nan 8.270 nan 0.000 0.573 52 P HA -0.053 nan 4.420 nan 0.000 0.220 52 P C 0.138 177.479 177.300 0.068 0.000 1.148 52 P CA 1.035 64.153 63.100 0.032 0.000 0.803 52 P CB 0.421 32.252 31.700 0.219 0.000 0.782 53 L N -0.008 121.258 121.223 0.071 0.000 2.330 53 L HA 0.461 4.796 4.340 -0.007 0.000 0.271 53 L C -2.076 174.817 176.870 0.037 0.000 1.013 53 L CA -2.566 52.338 54.840 0.105 0.000 0.816 53 L CB 1.069 43.254 42.059 0.209 0.000 1.287 53 L HN -0.208 nan 8.230 nan 0.000 0.435 54 P HA 0.133 nan 4.420 nan 0.000 0.270 54 P C -0.819 176.489 177.300 0.013 0.000 1.223 54 P CA -0.314 62.796 63.100 0.016 0.000 0.785 54 P CB 0.808 32.522 31.700 0.024 0.000 0.923 55 S N -0.146 115.549 115.700 -0.007 0.000 2.565 55 S HA 0.392 4.858 4.470 -0.007 0.000 0.290 55 S C -0.233 174.356 174.600 -0.019 0.000 1.150 55 S CA -0.678 57.509 58.200 -0.022 0.000 1.058 55 S CB 1.151 64.319 63.200 -0.053 0.000 1.032 55 S HN 0.212 nan 8.310 nan 0.000 0.510 56 V N 4.300 124.205 119.914 -0.015 0.000 2.347 56 V HA 0.464 4.580 4.120 -0.007 0.000 0.280 56 V C -0.571 175.493 176.094 -0.050 0.000 1.021 56 V CA -0.369 61.932 62.300 0.003 0.000 0.847 56 V CB 0.579 32.432 31.823 0.049 0.000 0.990 56 V HN 0.663 nan 8.190 nan 0.000 0.444 57 L N 3.948 125.138 121.223 -0.055 0.000 2.386 57 L HA 0.571 4.907 4.340 -0.007 0.000 0.271 57 L C -0.688 176.260 176.870 0.130 0.000 0.993 57 L CA -0.643 54.116 54.840 -0.136 0.000 0.819 57 L CB 2.356 44.301 42.059 -0.191 0.000 1.294 57 L HN 0.503 nan 8.230 nan 0.000 0.414 58 D N 4.285 124.945 120.400 0.433 0.000 2.347 58 D HA 0.240 4.876 4.640 -0.007 0.000 0.235 58 D C -1.873 174.541 176.300 0.190 0.000 1.149 58 D CA -2.063 52.084 54.000 0.244 0.000 0.850 58 D CB 1.991 42.903 40.800 0.187 0.000 1.061 58 D HN 0.144 nan 8.370 nan 0.000 0.487 59 P HA -0.102 nan 4.420 nan 0.000 0.218 59 P C 1.003 178.347 177.300 0.072 0.000 1.148 59 P CA 1.292 64.439 63.100 0.078 0.000 0.822 59 P CB 0.205 31.933 31.700 0.047 0.000 0.784 60 A N -0.016 122.840 122.820 0.060 0.000 1.902 60 A HA -0.229 4.087 4.320 -0.007 0.000 0.217 60 A C 2.299 179.905 177.584 0.037 0.000 1.181 60 A CA 1.889 53.949 52.037 0.038 0.000 0.623 60 A CB -1.130 17.885 19.000 0.024 0.000 0.818 60 A HN 0.143 nan 8.150 nan 0.000 0.443 61 K N -0.348 120.081 120.400 0.049 0.000 2.103 61 K HA -0.038 4.278 4.320 -0.007 0.000 0.204 61 K C 1.781 178.438 176.600 0.096 0.000 1.052 61 K CA 1.257 57.551 56.287 0.012 0.000 0.945 61 K CB -0.195 32.212 32.500 -0.154 0.000 0.722 61 K HN 0.227 nan 8.250 nan 0.000 0.443 62 V N 1.334 121.367 119.914 0.199 0.000 2.287 62 V HA -0.256 3.859 4.120 -0.007 0.000 0.248 62 V C 2.473 178.605 176.094 0.064 0.000 1.053 62 V CA 2.052 64.447 62.300 0.157 0.000 1.027 62 V CB -0.557 31.340 31.823 0.124 0.000 0.646 62 V HN 0.423 nan 8.190 nan 0.000 0.447 63 Q N 0.041 119.867 119.800 0.043 0.000 2.119 63 Q HA -0.142 4.194 4.340 -0.007 0.000 0.201 63 Q C 2.457 178.458 176.000 0.002 0.000 0.972 63 Q CA 2.042 57.852 55.803 0.013 0.000 0.847 63 Q CB -0.624 28.120 28.738 0.011 0.000 0.903 63 Q HN 0.564 nan 8.270 nan 0.000 0.433 64 S N -0.860 114.845 115.700 0.008 0.000 2.368 64 S HA -0.093 4.373 4.470 -0.007 0.000 0.225 64 S C 1.806 176.402 174.600 -0.007 0.000 1.030 64 S CA 1.152 59.351 58.200 -0.003 0.000 0.999 64 S CB -0.289 62.909 63.200 -0.004 0.000 0.844 64 S HN 0.490 nan 8.310 nan 0.000 0.459 65 L N 0.870 122.096 121.223 0.006 0.000 2.083 65 L HA -0.068 4.267 4.340 -0.007 0.000 0.209 65 L C 2.471 179.313 176.870 -0.048 0.000 1.083 65 L CA 0.910 55.750 54.840 0.001 0.000 0.752 65 L CB -0.477 41.611 42.059 0.048 0.000 0.899 65 L HN 0.224 nan 8.230 nan 0.000 0.433 66 V N -0.285 119.596 119.914 -0.054 0.000 2.343 66 V HA -0.302 3.813 4.120 -0.007 0.000 0.247 66 V C 2.099 178.140 176.094 -0.088 0.000 1.051 66 V CA 1.906 64.148 62.300 -0.098 0.000 1.036 66 V CB -0.469 31.310 31.823 -0.074 0.000 0.654 66 V HN 0.452 nan 8.190 nan 0.000 0.451 67 D N -0.270 120.098 120.400 -0.054 0.000 2.097 67 D HA -0.132 4.504 4.640 -0.007 0.000 0.195 67 D C 2.292 178.565 176.300 -0.046 0.000 0.989 67 D CA 1.890 55.863 54.000 -0.044 0.000 0.827 67 D CB -0.467 40.316 40.800 -0.028 0.000 0.966 67 D HN 0.387 nan 8.370 nan 0.000 0.456 68 T N 1.171 115.701 114.554 -0.040 0.000 2.708 68 T HA -0.092 4.253 4.350 -0.007 0.000 0.266 68 T C 2.262 176.934 174.700 -0.047 0.000 1.037 68 T CA 0.631 62.713 62.100 -0.031 0.000 1.146 68 T CB -0.310 68.550 68.868 -0.014 0.000 0.865 68 T HN 0.119 nan 8.240 nan 0.000 0.435 69 I N 0.657 121.175 120.570 -0.087 0.000 2.194 69 I HA -0.229 3.936 4.170 -0.007 0.000 0.246 69 I C 2.783 178.834 176.117 -0.110 0.000 1.093 69 I CA 1.443 62.661 61.300 -0.137 0.000 1.355 69 I CB -0.298 37.493 38.000 -0.348 0.000 1.046 69 I HN 0.125 nan 8.210 nan 0.000 0.413 70 R N 0.406 120.844 120.500 -0.103 0.000 2.081 70 R HA -0.172 4.164 4.340 -0.007 0.000 0.235 70 R C 1.874 178.146 176.300 -0.046 0.000 1.131 70 R CA 1.684 57.739 56.100 -0.074 0.000 0.960 70 R CB -0.130 30.130 30.300 -0.067 0.000 0.856 70 R HN 0.502 nan 8.270 nan 0.000 0.436 71 E N -1.379 118.798 120.200 -0.037 0.000 2.413 71 E HA 0.012 4.358 4.350 -0.007 0.000 0.203 71 E C -0.280 176.310 176.600 -0.016 0.000 0.957 71 E CA 0.155 56.541 56.400 -0.024 0.000 0.950 71 E CB 0.690 30.378 29.700 -0.020 0.000 0.957 71 E HN 0.029 nan 8.360 nan 0.000 0.497 72 D N 0.048 120.440 120.400 -0.015 0.000 3.285 72 D HA 0.071 4.707 4.640 -0.007 0.000 0.273 72 D C -2.092 174.211 176.300 0.004 0.000 1.295 72 D CA -1.656 52.341 54.000 -0.004 0.000 0.762 72 D CB 0.734 41.532 40.800 -0.002 0.000 1.379 72 D HN -0.187 nan 8.370 nan 0.000 0.612 73 P HA -0.087 nan 4.420 nan 0.000 0.218 73 P C 0.797 178.126 177.300 0.048 0.000 1.149 73 P CA 0.791 63.910 63.100 0.031 0.000 0.817 73 P CB 0.525 32.247 31.700 0.037 0.000 0.785 74 D N 0.116 120.535 120.400 0.031 0.000 2.263 74 D HA -0.104 4.532 4.640 -0.007 0.000 0.208 74 D C 1.897 178.214 176.300 0.029 0.000 0.971 74 D CA 1.459 55.475 54.000 0.028 0.000 0.867 74 D CB -0.508 40.303 40.800 0.017 0.000 0.929 74 D HN 0.312 nan 8.370 nan 0.000 0.492 75 S N -0.524 115.192 115.700 0.027 0.000 2.603 75 S HA 0.060 4.525 4.470 -0.007 0.000 0.220 75 S C 0.680 175.302 174.600 0.037 0.000 0.967 75 S CA -0.333 57.883 58.200 0.026 0.000 0.920 75 S CB 0.142 63.352 63.200 0.017 0.000 0.773 75 S HN -0.089 nan 8.310 nan 0.000 0.529 76 V N 3.727 123.674 119.914 0.054 0.000 2.313 76 V HA 0.430 4.546 4.120 -0.007 0.000 0.278 76 V C -2.410 173.731 176.094 0.080 0.000 1.017 76 V CA -1.956 60.392 62.300 0.080 0.000 0.823 76 V CB 0.748 32.645 31.823 0.124 0.000 1.010 76 V HN 0.218 nan 8.190 nan 0.000 0.443 77 P HA 0.266 nan 4.420 nan 0.000 0.272 77 P C -2.553 174.772 177.300 0.041 0.000 1.230 77 P CA -1.251 61.876 63.100 0.045 0.000 0.788 77 P CB -0.214 31.512 31.700 0.043 0.000 0.949 78 P HA 0.050 nan 4.420 nan 0.000 0.267 78 P C -0.109 177.200 177.300 0.014 0.000 1.200 78 P CA 0.200 63.296 63.100 -0.007 0.000 0.772 78 P CB 0.113 31.804 31.700 -0.015 0.000 0.855 79 I N -1.181 119.389 120.570 -0.001 0.000 2.581 79 I HA 0.373 4.539 4.170 -0.007 0.000 0.288 79 I C -0.187 175.957 176.117 0.044 0.000 1.047 79 I CA -0.555 60.766 61.300 0.034 0.000 1.374 79 I CB 0.465 38.489 38.000 0.038 0.000 1.423 79 I HN 0.006 nan 8.210 nan 0.000 0.549 80 D N 5.206 125.650 120.400 0.073 0.000 2.264 80 D HA 0.476 5.111 4.640 -0.007 0.000 0.250 80 D C -0.518 175.846 176.300 0.108 0.000 1.113 80 D CA 0.027 54.084 54.000 0.096 0.000 0.871 80 D CB 1.951 42.821 40.800 0.115 0.000 1.167 80 D HN 0.345 nan 8.370 nan 0.000 0.447 81 V N 3.100 123.093 119.914 0.131 0.000 2.638 81 V HA 0.256 4.371 4.120 -0.007 0.000 0.306 81 V C -0.291 175.953 176.094 0.250 0.000 1.052 81 V CA -0.936 61.458 62.300 0.157 0.000 0.885 81 V CB 1.860 33.755 31.823 0.120 0.000 0.999 81 V HN 0.309 nan 8.190 nan 0.000 0.424 82 L N 4.534 125.917 121.223 0.267 0.000 2.360 82 L HA 0.285 4.620 4.340 -0.007 0.000 0.276 82 L C -0.522 176.600 176.870 0.420 0.000 1.121 82 L CA 0.465 55.492 54.840 0.311 0.000 0.845 82 L CB 0.239 42.462 42.059 0.274 0.000 1.143 82 L HN 0.752 nan 8.230 nan 0.000 0.452 83 W N 7.134 128.538 121.300 0.174 0.000 2.278 83 W HA 0.586 5.242 4.660 -0.007 0.000 0.317 83 W C -1.119 175.410 176.519 0.018 0.000 1.030 83 W CA -1.596 55.804 57.345 0.092 0.000 1.334 83 W CB 0.499 30.070 29.460 0.185 0.000 1.215 83 W HN 0.299 nan 8.180 nan 0.000 0.405 84 I N 6.652 127.420 120.570 0.330 0.000 2.404 84 I HA 0.275 4.440 4.170 -0.007 0.000 0.293 84 I C 0.333 176.545 176.117 0.157 0.000 0.992 84 I CA -0.881 60.505 61.300 0.142 0.000 1.149 84 I CB 1.546 39.627 38.000 0.136 0.000 1.315 84 I HN 0.101 nan 8.210 nan 0.000 0.446 85 K N 4.192 124.598 120.400 0.009 0.000 2.183 85 K HA 0.508 4.824 4.320 -0.007 0.000 0.274 85 K C 0.235 176.889 176.600 0.091 0.000 1.009 85 K CA -0.438 55.889 56.287 0.066 0.000 0.888 85 K CB 1.915 34.387 32.500 -0.046 0.000 1.078 85 K HN 0.824 nan 8.250 nan 0.000 0.459 86 G N 0.660 109.570 108.800 0.184 0.000 2.557 86 G HA2 0.291 4.247 3.960 -0.007 0.000 0.292 86 G HA3 0.291 4.247 3.960 -0.007 0.000 0.292 86 G C 0.927 175.866 174.900 0.065 0.000 1.237 86 G CA -0.135 45.033 45.100 0.114 0.000 0.978 86 G HN 0.630 nan 8.290 nan 0.000 0.498 87 A N -1.136 121.705 122.820 0.034 0.000 1.986 87 A HA -0.076 4.239 4.320 -0.007 0.000 0.220 87 A C 1.907 179.509 177.584 0.031 0.000 1.171 87 A CA 1.709 53.758 52.037 0.020 0.000 0.640 87 A CB -0.248 18.756 19.000 0.007 0.000 0.811 87 A HN 0.614 nan 8.150 nan 0.000 0.451 88 Q N -2.035 117.797 119.800 0.053 0.000 2.175 88 Q HA 0.370 4.706 4.340 -0.007 0.000 0.225 88 Q C 0.815 176.848 176.000 0.056 0.000 0.837 88 Q CA 0.198 56.031 55.803 0.048 0.000 1.032 88 Q CB 0.565 29.332 28.738 0.049 0.000 1.137 88 Q HN 0.817 nan 8.270 nan 0.000 0.483 89 G N 0.562 109.401 108.800 0.064 0.000 2.179 89 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.260 89 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.260 89 G C 0.468 175.414 174.900 0.077 0.000 0.977 89 G CA -0.287 44.849 45.100 0.061 0.000 0.641 89 G HN 0.534 nan 8.290 nan 0.000 0.533 90 G N 0.269 109.136 108.800 0.112 0.000 2.305 90 G HA2 0.413 4.369 3.960 -0.007 0.000 0.243 90 G HA3 0.413 4.369 3.960 -0.007 0.000 0.243 90 G C -0.197 174.698 174.900 -0.007 0.000 1.288 90 G CA 0.180 45.301 45.100 0.035 0.000 0.901 90 G HN 0.307 nan 8.290 nan 0.000 0.516 91 D N 0.923 121.207 120.400 -0.193 0.000 2.264 91 D HA 0.320 4.955 4.640 -0.007 0.000 0.250 91 D C -0.602 175.267 176.300 -0.718 0.000 1.113 91 D CA 0.702 54.563 54.000 -0.231 0.000 0.871 91 D CB 1.256 41.951 40.800 -0.174 0.000 1.167 91 D HN 0.311 nan 8.370 nan 0.000 0.447 92 Y N 0.733 120.793 120.300 -0.400 0.000 2.477 92 Y HA 0.402 4.947 4.550 -0.008 0.000 0.347 92 Y C -0.452 175.126 175.900 -0.536 0.000 0.981 92 Y CA -1.063 56.833 58.100 -0.339 0.000 1.033 92 Y CB 1.480 39.958 38.460 0.031 0.000 1.245 92 Y HN 0.159 nan 8.280 nan 0.000 0.455 93 F N 2.643 122.649 119.950 0.093 0.000 2.434 93 F HA 0.428 4.951 4.527 -0.006 0.000 0.355 93 F C -0.998 174.734 175.800 -0.112 0.000 1.115 93 F CA -1.224 56.787 58.000 0.019 0.000 1.010 93 F CB 0.610 39.538 39.000 -0.120 0.000 1.234 93 F HN 0.358 nan 8.300 nan 0.000 0.439 94 Y N 1.262 121.606 120.300 0.073 0.000 2.330 94 Y HA 0.494 5.039 4.550 -0.008 0.000 0.336 94 Y C 0.327 176.036 175.900 -0.319 0.000 1.036 94 Y CA -0.391 57.597 58.100 -0.187 0.000 1.125 94 Y CB 2.091 40.454 38.460 -0.161 0.000 1.194 94 Y HN 0.467 nan 8.280 nan 0.000 0.469 95 S N 3.798 119.203 115.700 -0.491 0.000 2.605 95 S HA 0.511 4.977 4.470 -0.007 0.000 0.308 95 S C -0.557 173.638 174.600 -0.675 0.000 1.113 95 S CA -0.434 57.519 58.200 -0.412 0.000 1.049 95 S CB 0.237 63.244 63.200 -0.322 0.000 1.001 95 S HN 0.599 nan 8.310 nan 0.000 0.480 96 F N 2.758 122.630 119.950 -0.130 0.000 2.537 96 F HA 0.426 4.949 4.527 -0.008 0.000 0.275 96 F C 1.782 177.563 175.800 -0.033 0.000 0.947 96 F CA 0.306 58.240 58.000 -0.110 0.000 1.238 96 F CB -0.574 38.303 39.000 -0.205 0.000 1.071 96 F HN 0.662 nan 8.300 nan 0.000 0.749 97 G N -1.273 107.648 108.800 0.202 0.000 2.543 97 G HA2 0.406 4.362 3.960 -0.007 0.000 0.267 97 G HA3 0.406 4.362 3.960 -0.007 0.000 0.267 97 G C 0.811 175.770 174.900 0.098 0.000 1.406 97 G CA -0.157 45.034 45.100 0.152 0.000 1.048 97 G HN 0.740 nan 8.290 nan 0.000 0.548 98 G N -1.441 107.433 108.800 0.122 0.000 2.198 98 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.260 98 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.260 98 G C 1.313 176.308 174.900 0.157 0.000 1.025 98 G CA 1.025 46.205 45.100 0.133 0.000 0.769 98 G HN 0.875 nan 8.290 nan 0.000 0.507 99 S N -0.794 114.986 115.700 0.133 0.000 2.383 99 S HA -0.058 4.407 4.470 -0.007 0.000 0.227 99 S C 1.805 176.462 174.600 0.095 0.000 1.026 99 S CA 1.733 59.977 58.200 0.075 0.000 0.981 99 S CB -0.251 62.938 63.200 -0.019 0.000 0.818 99 S HN 0.758 nan 8.310 nan 0.000 0.472 100 H N 1.056 120.204 119.070 0.129 0.000 2.363 100 H HA 0.151 4.703 4.556 -0.007 0.000 0.301 100 H C 2.428 177.841 175.328 0.142 0.000 1.074 100 H CA 1.215 57.333 56.048 0.117 0.000 1.354 100 H CB 0.036 29.848 29.762 0.084 0.000 1.397 100 H HN 0.195 nan 8.280 nan 0.000 0.516 101 R N -0.490 120.181 120.500 0.285 0.000 2.073 101 R HA -0.188 4.148 4.340 -0.007 0.000 0.234 101 R C 1.970 178.468 176.300 0.331 0.000 1.134 101 R CA 1.623 57.897 56.100 0.289 0.000 0.952 101 R CB -0.494 29.958 30.300 0.253 0.000 0.850 101 R HN 0.373 nan 8.270 nan 0.000 0.433 102 Y N 1.232 121.610 120.300 0.130 0.000 2.114 102 Y HA -0.306 4.240 4.550 -0.007 0.000 0.282 102 Y C 2.308 178.265 175.900 0.095 0.000 1.165 102 Y CA 1.682 59.831 58.100 0.082 0.000 1.148 102 Y CB -0.376 38.091 38.460 0.012 0.000 0.972 102 Y HN 0.086 nan 8.280 nan 0.000 0.504 103 A N 0.385 123.327 122.820 0.202 0.000 1.902 103 A HA -0.147 4.169 4.320 -0.007 0.000 0.217 103 A C 2.404 179.992 177.584 0.007 0.000 1.181 103 A CA 2.005 54.090 52.037 0.081 0.000 0.623 103 A CB -1.530 17.515 19.000 0.076 0.000 0.818 103 A HN 0.638 nan 8.150 nan 0.000 0.443 104 A N -1.456 121.394 122.820 0.051 0.000 1.873 104 A HA -0.061 4.254 4.320 -0.007 0.000 0.215 104 A C 2.077 179.597 177.584 -0.107 0.000 1.186 104 A CA 1.512 53.538 52.037 -0.019 0.000 0.616 104 A CB -0.848 18.147 19.000 -0.007 0.000 0.823 104 A HN 0.564 nan 8.150 nan 0.000 0.442 105 Y N 0.228 120.465 120.300 -0.104 0.000 2.207 105 Y HA -0.247 4.302 4.550 -0.001 0.000 0.287 105 Y C 2.775 178.561 175.900 -0.190 0.000 1.156 105 Y CA 1.942 59.956 58.100 -0.143 0.000 1.182 105 Y CB -0.353 38.010 38.460 -0.162 0.000 0.979 105 Y HN 0.416 nan 8.280 nan 0.000 0.521 106 Q N -0.290 119.429 119.800 -0.136 0.000 2.084 106 Q HA -0.257 4.078 4.340 -0.007 0.000 0.202 106 Q C 2.193 178.136 176.000 -0.096 0.000 0.978 106 Q CA 1.615 57.317 55.803 -0.168 0.000 0.844 106 Q CB -0.220 28.390 28.738 -0.214 0.000 0.898 106 Q HN 0.606 nan 8.270 nan 0.000 0.426 107 Q N 0.129 119.881 119.800 -0.081 0.000 2.167 107 Q HA -0.093 4.243 4.340 -0.007 0.000 0.202 107 Q C 1.812 177.769 176.000 -0.071 0.000 0.970 107 Q CA 0.767 56.533 55.803 -0.062 0.000 0.855 107 Q CB 0.051 28.759 28.738 -0.050 0.000 0.911 107 Q HN 0.389 nan 8.270 nan 0.000 0.438 108 L N 0.636 121.800 121.223 -0.098 0.000 2.610 108 L HA -0.061 4.274 4.340 -0.007 0.000 0.232 108 L C 0.178 177.006 176.870 -0.069 0.000 1.149 108 L CA 0.256 55.036 54.840 -0.100 0.000 0.872 108 L CB -0.175 41.784 42.059 -0.167 0.000 0.992 108 L HN 0.271 nan 8.230 nan 0.000 0.447 109 Q N -0.038 119.726 119.800 -0.059 0.000 2.457 109 Q HA -0.194 4.142 4.340 -0.007 0.000 0.283 109 Q C -0.277 175.704 176.000 -0.032 0.000 1.234 109 Q CA 0.391 56.166 55.803 -0.046 0.000 0.877 109 Q CB -1.138 27.577 28.738 -0.039 0.000 1.250 109 Q HN 0.365 nan 8.270 nan 0.000 0.481 110 R N 0.903 121.395 120.500 -0.014 0.000 2.594 110 R HA 0.055 4.390 4.340 -0.007 0.000 0.272 110 R C 1.274 177.573 176.300 -0.001 0.000 1.074 110 R CA 0.026 56.142 56.100 0.027 0.000 1.105 110 R CB 0.729 31.123 30.300 0.157 0.000 1.008 110 R HN 0.257 nan 8.270 nan 0.000 0.472 111 E N 1.047 121.241 120.200 -0.010 0.000 2.112 111 E HA -0.078 4.267 4.350 -0.007 0.000 0.190 111 E C 0.065 176.631 176.600 -0.058 0.000 0.979 111 E CA 1.103 57.481 56.400 -0.036 0.000 0.814 111 E CB 0.316 29.994 29.700 -0.036 0.000 0.762 111 E HN 0.715 nan 8.360 nan 0.000 0.460 112 T N -2.073 112.451 114.554 -0.049 0.000 2.916 112 T HA 0.606 4.952 4.350 -0.007 0.000 0.292 112 T C -0.338 174.268 174.700 -0.157 0.000 1.064 112 T CA -0.918 61.121 62.100 -0.103 0.000 1.011 112 T CB 1.408 70.218 68.868 -0.097 0.000 1.152 112 T HN 0.131 nan 8.240 nan 0.000 0.510 113 I N 1.045 121.440 120.570 -0.291 0.000 2.686 113 I HA 0.543 4.708 4.170 -0.007 0.000 0.295 113 I C -2.939 172.953 176.117 -0.375 0.000 1.114 113 I CA -3.145 57.802 61.300 -0.588 0.000 1.038 113 I CB 2.780 40.361 38.000 -0.700 0.000 1.238 113 I HN 0.452 nan 8.210 nan 0.000 0.420 114 P HA 0.265 nan 4.420 nan 0.000 0.271 114 P C -1.497 175.707 177.300 -0.160 0.000 1.226 114 P CA -0.069 62.921 63.100 -0.183 0.000 0.765 114 P CB 0.819 32.451 31.700 -0.114 0.000 0.835 115 A N 3.115 125.869 122.820 -0.110 0.000 2.455 115 A HA 0.479 4.795 4.320 -0.007 0.000 0.300 115 A C -0.685 176.886 177.584 -0.022 0.000 1.040 115 A CA -0.795 51.201 52.037 -0.069 0.000 0.697 115 A CB 1.234 20.174 19.000 -0.101 0.000 1.265 115 A HN 0.397 nan 8.150 nan 0.000 0.407 116 K N 3.563 123.974 120.400 0.018 0.000 2.273 116 K HA 0.420 4.736 4.320 -0.007 0.000 0.287 116 K C -1.062 175.613 176.600 0.125 0.000 1.089 116 K CA -0.261 56.061 56.287 0.058 0.000 0.909 116 K CB 0.046 32.580 32.500 0.057 0.000 1.123 116 K HN 0.708 nan 8.250 nan 0.000 0.473 117 L N 5.256 126.592 121.223 0.188 0.000 2.325 117 L HA 0.207 4.543 4.340 -0.007 0.000 0.284 117 L C -0.397 176.717 176.870 0.407 0.000 1.089 117 L CA -0.764 54.270 54.840 0.322 0.000 0.836 117 L CB 1.087 43.341 42.059 0.325 0.000 1.184 117 L HN 0.287 nan 8.230 nan 0.000 0.444 118 V N 4.152 124.283 119.914 0.361 0.000 2.328 118 V HA 0.176 4.291 4.120 -0.007 0.000 0.278 118 V C 0.255 176.508 176.094 0.265 0.000 1.021 118 V CA -0.716 61.744 62.300 0.267 0.000 0.838 118 V CB 1.363 33.300 31.823 0.190 0.000 0.999 118 V HN 0.724 nan 8.190 nan 0.000 0.447 119 Q N 2.830 122.724 119.800 0.158 0.000 2.274 119 Q HA 0.319 4.655 4.340 -0.007 0.000 0.280 119 Q C -0.159 175.842 176.000 0.002 0.000 1.047 119 Q CA 0.314 56.102 55.803 -0.026 0.000 0.907 119 Q CB 0.728 29.330 28.738 -0.227 0.000 1.171 119 Q HN 0.766 nan 8.270 nan 0.000 0.381 120 S N 0.785 116.486 115.700 0.002 0.000 2.627 120 S HA 0.553 5.019 4.470 -0.007 0.000 0.283 120 S C -0.367 174.228 174.600 -0.008 0.000 1.127 120 S CA -0.907 57.313 58.200 0.033 0.000 0.863 120 S CB 1.962 65.227 63.200 0.107 0.000 1.121 120 S HN 0.712 nan 8.310 nan 0.000 0.479 121 T N -0.947 113.603 114.554 -0.008 0.000 2.948 121 T HA 0.583 4.929 4.350 -0.007 0.000 0.285 121 T C 1.182 175.865 174.700 -0.029 0.000 1.019 121 T CA -0.901 61.182 62.100 -0.028 0.000 1.013 121 T CB 0.338 69.188 68.868 -0.031 0.000 1.117 121 T HN 0.375 nan 8.240 nan 0.000 0.533 122 L N 0.515 121.710 121.223 -0.046 0.000 2.191 122 L HA -0.096 4.240 4.340 -0.007 0.000 0.212 122 L C 2.928 179.767 176.870 -0.052 0.000 1.103 122 L CA 1.076 55.877 54.840 -0.065 0.000 0.769 122 L CB -0.574 41.443 42.059 -0.070 0.000 0.908 122 L HN 0.763 nan 8.230 nan 0.000 0.438 123 S N -0.533 115.144 115.700 -0.039 0.000 2.383 123 S HA -0.165 4.301 4.470 -0.007 0.000 0.227 123 S C 1.472 176.056 174.600 -0.027 0.000 1.026 123 S CA 1.082 59.261 58.200 -0.035 0.000 0.981 123 S CB -0.213 62.967 63.200 -0.033 0.000 0.818 123 S HN 0.456 nan 8.310 nan 0.000 0.472 124 D N 1.422 121.817 120.400 -0.008 0.000 2.104 124 D HA -0.102 4.534 4.640 -0.007 0.000 0.194 124 D C 1.898 178.242 176.300 0.073 0.000 0.994 124 D CA 0.766 54.783 54.000 0.028 0.000 0.830 124 D CB -0.456 40.379 40.800 0.057 0.000 0.959 124 D HN 0.216 nan 8.370 nan 0.000 0.452 125 L N 1.101 122.344 121.223 0.033 0.000 2.083 125 L HA -0.115 4.221 4.340 -0.007 0.000 0.209 125 L C 2.268 179.150 176.870 0.020 0.000 1.083 125 L CA 1.518 56.366 54.840 0.013 0.000 0.752 125 L CB -0.398 41.555 42.059 -0.177 0.000 0.899 125 L HN -0.131 nan 8.230 nan 0.000 0.433 126 R N -1.322 119.161 120.500 -0.028 0.000 2.148 126 R HA -0.098 4.238 4.340 -0.007 0.000 0.227 126 R C 2.035 178.295 176.300 -0.066 0.000 1.103 126 R CA 1.211 57.285 56.100 -0.044 0.000 0.983 126 R CB -0.167 30.103 30.300 -0.050 0.000 0.874 126 R HN 0.328 nan 8.270 nan 0.000 0.451 127 V N 0.356 120.213 119.914 -0.095 0.000 2.380 127 V HA -0.291 3.825 4.120 -0.007 0.000 0.251 127 V C 1.574 177.463 176.094 -0.342 0.000 1.063 127 V CA 1.840 64.005 62.300 -0.225 0.000 1.055 127 V CB -0.575 31.066 31.823 -0.303 0.000 0.657 127 V HN 0.380 nan 8.190 nan 0.000 0.455 128 Y N -1.173 118.959 120.300 -0.281 0.000 2.347 128 Y HA 0.167 4.712 4.550 -0.008 0.000 0.294 128 Y C 2.059 177.829 175.900 -0.216 0.000 1.117 128 Y CA 0.803 58.664 58.100 -0.398 0.000 1.184 128 Y CB -0.002 37.897 38.460 -0.934 0.000 1.047 128 Y HN 0.093 nan 8.280 nan 0.000 0.546 129 L N -1.525 119.718 121.223 0.033 0.000 2.556 129 L HA 0.303 4.638 4.340 -0.007 0.000 0.226 129 L C 1.630 178.504 176.870 0.007 0.000 1.089 129 L CA 0.388 55.255 54.840 0.045 0.000 0.864 129 L CB -0.533 41.558 42.059 0.053 0.000 1.067 129 L HN 0.384 nan 8.230 nan 0.000 0.477 130 G N 1.267 110.053 108.800 -0.022 0.000 2.611 130 G HA2 -0.458 3.498 3.960 -0.007 0.000 0.301 130 G HA3 -0.458 3.498 3.960 -0.007 0.000 0.301 130 G C 0.960 175.848 174.900 -0.020 0.000 1.233 130 G CA 0.524 45.607 45.100 -0.028 0.000 0.993 130 G HN 0.350 nan 8.290 nan 0.000 0.553 131 A N -0.820 121.992 122.820 -0.014 0.000 2.178 131 A HA 0.317 4.633 4.320 -0.007 0.000 0.218 131 A C 2.426 180.007 177.584 -0.005 0.000 1.157 131 A CA 2.438 54.469 52.037 -0.011 0.000 0.689 131 A CB -0.374 18.621 19.000 -0.009 0.000 0.787 131 A HN 1.251 nan 8.150 nan 0.000 0.465 132 S N 0.040 115.743 115.700 0.004 0.000 2.593 132 S HA 0.036 4.501 4.470 -0.007 0.000 0.217 132 S C 0.574 175.178 174.600 0.008 0.000 0.966 132 S CA 0.085 58.295 58.200 0.015 0.000 0.914 132 S CB -0.190 63.032 63.200 0.036 0.000 0.776 132 S HN 0.578 nan 8.310 nan 0.000 0.523 133 T N 5.403 119.948 114.554 -0.014 0.000 2.867 133 T HA 0.171 4.516 4.350 -0.007 0.000 0.297 133 T C -2.046 172.625 174.700 -0.048 0.000 0.989 133 T CA -0.784 61.289 62.100 -0.045 0.000 1.159 133 T CB 0.400 69.232 68.868 -0.060 0.000 0.928 133 T HN 0.209 nan 8.240 nan 0.000 0.538 134 P HA 0.225 nan 4.420 nan 0.000 0.277 134 P C -0.507 176.739 177.300 -0.090 0.000 1.240 134 P CA -0.490 62.574 63.100 -0.059 0.000 0.798 134 P CB 0.708 32.378 31.700 -0.051 0.000 0.979 135 D N 2.267 122.624 120.400 -0.071 0.000 2.551 135 D HA 0.135 4.770 4.640 -0.007 0.000 0.223 135 D C 0.074 176.313 176.300 -0.102 0.000 1.144 135 D CA -0.141 53.815 54.000 -0.073 0.000 1.025 135 D CB -0.894 39.880 40.800 -0.042 0.000 1.085 135 D HN 0.231 nan 8.370 nan 0.000 0.506 136 L N 2.589 123.705 121.223 -0.179 0.000 2.490 136 L HA 0.039 4.374 4.340 -0.007 0.000 0.274 136 L C 1.114 177.912 176.870 -0.120 0.000 1.201 136 L CA 0.089 54.740 54.840 -0.314 0.000 0.869 136 L CB 0.391 42.108 42.059 -0.569 0.000 1.123 136 L HN 0.236 nan 8.230 nan 0.000 0.484 137 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 137 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 137 Q CA 0.000 55.868 55.803 0.109 0.000 1.022 137 Q CB 0.000 28.791 28.738 0.088 0.000 1.108 137 Q HN 0.000 nan 8.270 nan 0.000 0.481