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 2f4v_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.101 0.000 1.140 1 M CA 0.000 55.347 55.300 0.079 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 R N 0.035 120.646 120.500 0.185 0.000 2.943 2 R HA 0.780 5.120 4.340 0.000 0.000 0.246 2 R C -0.298 176.110 176.300 0.180 0.000 1.201 2 R CA -0.998 55.180 56.100 0.130 0.000 1.056 2 R CB 2.508 32.843 30.300 0.057 0.000 1.243 2 R HN 0.473 nan 8.270 nan 0.000 0.498 3 R N 0.956 121.405 120.500 -0.085 0.000 2.346 3 R HA 0.338 4.678 4.340 0.000 0.000 0.311 3 R C -1.468 174.662 176.300 -0.283 0.000 0.983 3 R CA -0.152 55.921 56.100 -0.045 0.000 0.880 3 R CB 0.736 31.007 30.300 -0.048 0.000 1.100 3 R HN 0.485 nan 8.270 nan 0.000 0.453 4 Y N 0.971 121.250 120.300 -0.035 0.000 2.553 4 Y HA 0.316 4.866 4.550 0.000 0.000 0.347 4 Y C -0.335 175.499 175.900 -0.110 0.000 1.019 4 Y CA -1.064 57.005 58.100 -0.053 0.000 1.032 4 Y CB 2.376 40.802 38.460 -0.056 0.000 1.284 4 Y HN 0.445 nan 8.280 nan 0.000 0.466 5 E N 1.251 121.463 120.200 0.021 0.000 2.191 5 E HA 0.612 4.962 4.350 0.000 0.000 0.274 5 E C -1.227 175.274 176.600 -0.164 0.000 0.948 5 E CA -0.779 55.497 56.400 -0.207 0.000 0.802 5 E CB 2.266 31.922 29.700 -0.073 0.000 1.137 5 E HN 0.262 nan 8.360 nan 0.000 0.397 6 V N 2.665 122.391 119.914 -0.313 0.000 2.975 6 V HA 0.452 4.572 4.120 0.000 0.000 0.318 6 V C -0.303 175.665 176.094 -0.210 0.000 1.077 6 V CA -0.879 61.300 62.300 -0.201 0.000 1.000 6 V CB 1.785 33.495 31.823 -0.188 0.000 1.066 6 V HN 0.637 nan 8.190 nan 0.000 0.452 7 N N 1.942 120.572 118.700 -0.116 0.000 2.571 7 N HA 0.500 5.240 4.740 0.000 0.000 0.286 7 N C -1.403 174.103 175.510 -0.006 0.000 1.138 7 N CA -0.227 52.818 53.050 -0.010 0.000 0.859 7 N CB 1.639 40.168 38.487 0.070 0.000 1.414 7 N HN 0.556 nan 8.380 nan 0.000 0.529 8 I N 1.245 121.803 120.570 -0.021 0.000 2.412 8 I HA 0.610 4.780 4.170 0.000 0.000 0.296 8 I C 0.029 176.233 176.117 0.145 0.000 0.987 8 I CA -1.079 60.228 61.300 0.012 0.000 1.180 8 I CB 1.776 39.723 38.000 -0.089 0.000 1.340 8 I HN -0.035 nan 8.210 nan 0.000 0.455 9 V N 5.464 125.443 119.914 0.109 0.000 2.823 9 V HA 0.734 4.854 4.120 0.000 0.000 0.312 9 V C -0.595 175.496 176.094 -0.005 0.000 1.072 9 V CA -0.734 61.585 62.300 0.032 0.000 0.937 9 V CB 1.738 33.527 31.823 -0.056 0.000 1.013 9 V HN 0.601 nan 8.190 nan 0.000 0.430 10 L N 0.104 121.315 121.223 -0.020 0.000 2.540 10 L HA 0.618 4.958 4.340 0.000 0.000 0.256 10 L C -0.283 176.566 176.870 -0.034 0.000 1.001 10 L CA -0.922 53.911 54.840 -0.012 0.000 0.843 10 L CB 1.299 43.366 42.059 0.013 0.000 1.436 10 L HN 0.499 nan 8.230 nan 0.000 0.410 11 N N 2.955 121.628 118.700 -0.044 0.000 2.332 11 N HA 0.004 4.744 4.740 0.000 0.000 0.274 11 N C -1.488 173.986 175.510 -0.059 0.000 1.351 11 N CA -0.755 52.263 53.050 -0.052 0.000 0.875 11 N CB 0.728 39.187 38.487 -0.046 0.000 1.140 11 N HN 0.550 nan 8.380 nan 0.000 0.489 12 P HA -0.148 nan 4.420 nan 0.000 0.215 12 P C 0.832 178.102 177.300 -0.050 0.000 1.157 12 P CA 1.020 64.104 63.100 -0.026 0.000 0.868 12 P CB 0.225 31.912 31.700 -0.021 0.000 0.788 13 N N -0.203 118.470 118.700 -0.045 0.000 2.314 13 N HA -0.117 4.623 4.740 0.000 0.000 0.191 13 N C 1.084 176.561 175.510 -0.054 0.000 1.007 13 N CA 0.455 53.481 53.050 -0.041 0.000 0.883 13 N CB -0.922 37.544 38.487 -0.035 0.000 0.969 13 N HN 0.233 nan 8.380 nan 0.000 0.441 14 L N 1.049 122.224 121.223 -0.080 0.000 2.473 14 L HA -0.095 4.245 4.340 0.000 0.000 0.280 14 L C 0.450 177.273 176.870 -0.077 0.000 1.266 14 L CA 0.041 54.831 54.840 -0.085 0.000 0.824 14 L CB 0.193 42.182 42.059 -0.116 0.000 1.091 14 L HN 0.227 nan 8.230 nan 0.000 0.534 15 D N 0.652 121.013 120.400 -0.065 0.000 2.253 15 D HA 0.031 4.671 4.640 0.000 0.000 0.249 15 D C 0.168 176.429 176.300 -0.066 0.000 1.049 15 D CA -0.562 53.405 54.000 -0.055 0.000 0.929 15 D CB 1.285 42.063 40.800 -0.038 0.000 1.176 15 D HN 0.382 nan 8.370 nan 0.000 0.437 16 Q N 0.786 120.553 119.800 -0.055 0.000 2.437 16 Q HA -0.094 4.246 4.340 0.000 0.000 0.210 16 Q C 1.424 177.400 176.000 -0.039 0.000 0.972 16 Q CA 0.874 56.645 55.803 -0.053 0.000 0.903 16 Q CB 0.004 28.720 28.738 -0.036 0.000 0.967 16 Q HN 0.455 nan 8.270 nan 0.000 0.486 17 S N -0.344 115.335 115.700 -0.034 0.000 2.344 17 S HA -0.144 4.326 4.470 0.000 0.000 0.217 17 S C 1.658 176.240 174.600 -0.030 0.000 1.033 17 S CA 1.248 59.432 58.200 -0.026 0.000 1.017 17 S CB -0.108 63.078 63.200 -0.022 0.000 0.941 17 S HN 0.487 nan 8.310 nan 0.000 0.430 18 Q N 0.347 120.125 119.800 -0.038 0.000 2.137 18 Q HA 0.059 4.399 4.340 0.000 0.000 0.198 18 Q C 2.368 178.342 176.000 -0.045 0.000 0.960 18 Q CA 0.475 56.257 55.803 -0.036 0.000 0.847 18 Q CB -0.476 28.240 28.738 -0.036 0.000 0.915 18 Q HN 0.500 nan 8.270 nan 0.000 0.448 19 L N 0.871 122.050 121.223 -0.073 0.000 1.997 19 L HA -0.215 4.125 4.340 0.000 0.000 0.216 19 L C 2.017 178.860 176.870 -0.045 0.000 1.074 19 L CA 2.233 57.016 54.840 -0.095 0.000 0.763 19 L CB -0.436 41.522 42.059 -0.170 0.000 0.890 19 L HN 0.120 nan 8.230 nan 0.000 0.434 20 A N -1.235 121.566 122.820 -0.032 0.000 2.235 20 A HA 0.015 4.335 4.320 0.000 0.000 0.208 20 A C 1.893 179.479 177.584 0.003 0.000 1.172 20 A CA 0.981 53.016 52.037 -0.004 0.000 0.786 20 A CB -0.579 18.419 19.000 -0.003 0.000 0.804 20 A HN 0.539 nan 8.150 nan 0.000 0.479 21 L N -1.289 119.932 121.223 -0.004 0.000 2.298 21 L HA 0.132 4.472 4.340 0.000 0.000 0.209 21 L C 1.953 178.830 176.870 0.012 0.000 1.084 21 L CA 1.467 56.308 54.840 0.003 0.000 0.816 21 L CB -0.256 41.801 42.059 -0.004 0.000 0.967 21 L HN 0.215 nan 8.230 nan 0.000 0.460 22 E N 0.294 120.499 120.200 0.009 0.000 2.015 22 E HA -0.192 4.158 4.350 0.000 0.000 0.191 22 E C 2.103 178.734 176.600 0.052 0.000 0.991 22 E CA 0.955 57.369 56.400 0.023 0.000 0.802 22 E CB -0.329 29.378 29.700 0.011 0.000 0.759 22 E HN 0.378 nan 8.360 nan 0.000 0.447 23 K N 0.718 121.156 120.400 0.063 0.000 2.189 23 K HA -0.240 4.080 4.320 0.000 0.000 0.207 23 K C 2.110 178.766 176.600 0.093 0.000 1.046 23 K CA 1.417 57.770 56.287 0.109 0.000 0.928 23 K CB -0.067 32.495 32.500 0.102 0.000 0.720 23 K HN 0.204 nan 8.250 nan 0.000 0.458 24 E N 0.699 120.933 120.200 0.057 0.000 2.016 24 E HA -0.150 4.200 4.350 0.000 0.000 0.190 24 E C 2.082 178.711 176.600 0.047 0.000 0.985 24 E CA 0.719 57.145 56.400 0.043 0.000 0.802 24 E CB -0.102 29.613 29.700 0.025 0.000 0.762 24 E HN 0.246 nan 8.360 nan 0.000 0.448 25 I N 0.993 121.588 120.570 0.042 0.000 2.399 25 I HA -0.298 3.872 4.170 0.000 0.000 0.254 25 I C 2.060 178.212 176.117 0.058 0.000 1.146 25 I CA 0.864 62.188 61.300 0.040 0.000 1.412 25 I CB 0.006 38.025 38.000 0.031 0.000 1.076 25 I HN 0.231 nan 8.210 nan 0.000 0.432 26 I N 0.221 120.841 120.570 0.084 0.000 2.127 26 I HA -0.354 3.816 4.170 0.000 0.000 0.241 26 I C 2.512 178.698 176.117 0.114 0.000 1.075 26 I CA 1.073 62.444 61.300 0.119 0.000 1.334 26 I CB -0.605 37.512 38.000 0.196 0.000 1.040 26 I HN 0.286 nan 8.210 nan 0.000 0.405 27 Q N 0.644 120.500 119.800 0.094 0.000 1.861 27 Q HA -0.296 4.044 4.340 0.000 0.000 0.242 27 Q C 2.181 178.205 176.000 0.041 0.000 1.025 27 Q CA 1.778 57.614 55.803 0.055 0.000 0.886 27 Q CB -0.995 27.762 28.738 0.031 0.000 0.969 27 Q HN 0.384 nan 8.270 nan 0.000 0.418 28 R N 0.024 120.540 120.500 0.026 0.000 2.191 28 R HA -0.284 4.056 4.340 0.000 0.000 0.248 28 R C 2.156 178.460 176.300 0.007 0.000 1.127 28 R CA 2.321 58.426 56.100 0.007 0.000 0.943 28 R CB -0.600 29.701 30.300 0.002 0.000 0.891 28 R HN 0.398 nan 8.270 nan 0.000 0.439 29 A N 0.288 123.129 122.820 0.035 0.000 1.972 29 A HA -0.110 4.210 4.320 0.000 0.000 0.219 29 A C 2.153 179.810 177.584 0.121 0.000 1.169 29 A CA 1.230 53.303 52.037 0.061 0.000 0.635 29 A CB -0.431 18.629 19.000 0.101 0.000 0.810 29 A HN 0.379 nan 8.150 nan 0.000 0.446 30 L N -0.646 120.641 121.223 0.106 0.000 2.450 30 L HA -0.143 4.197 4.340 0.000 0.000 0.224 30 L C 2.059 178.980 176.870 0.084 0.000 1.149 30 L CA 0.897 55.804 54.840 0.112 0.000 0.816 30 L CB -0.173 41.936 42.059 0.083 0.000 0.932 30 L HN 0.361 nan 8.230 nan 0.000 0.449 31 E N -0.822 119.395 120.200 0.028 0.000 2.332 31 E HA 0.012 4.362 4.350 0.000 0.000 0.202 31 E C 1.482 178.052 176.600 -0.050 0.000 0.877 31 E CA 0.397 56.794 56.400 -0.005 0.000 0.979 31 E CB -0.189 29.503 29.700 -0.013 0.000 0.969 31 E HN 0.523 nan 8.360 nan 0.000 0.495 32 N N -0.012 118.609 118.700 -0.131 0.000 2.550 32 N HA -0.061 4.679 4.740 0.000 0.000 0.186 32 N C 1.031 176.333 175.510 -0.347 0.000 1.110 32 N CA 0.667 53.573 53.050 -0.239 0.000 0.912 32 N CB -0.097 38.200 38.487 -0.317 0.000 0.968 32 N HN 0.212 nan 8.380 nan 0.000 0.448 33 Y N -0.159 120.127 120.300 -0.023 0.000 2.535 33 Y HA 0.307 4.857 4.550 0.000 0.000 0.266 33 Y C 1.088 176.963 175.900 -0.041 0.000 1.088 33 Y CA -0.197 57.882 58.100 -0.034 0.000 1.285 33 Y CB 0.854 39.290 38.460 -0.041 0.000 1.166 33 Y HN 0.011 nan 8.280 nan 0.000 0.525 34 G N 1.319 110.175 108.800 0.094 0.000 3.405 34 G HA2 0.187 4.147 3.960 0.000 0.000 0.676 34 G HA3 0.187 4.147 3.960 0.000 0.000 0.676 34 G C -0.761 174.152 174.900 0.022 0.000 1.039 34 G CA -0.275 44.848 45.100 0.038 0.000 0.855 34 G HN 0.710 nan 8.290 nan 0.000 0.443 35 A N 3.653 126.480 122.820 0.011 0.000 2.541 35 A HA 0.719 5.039 4.320 0.000 0.000 0.285 35 A C 0.124 177.704 177.584 -0.007 0.000 1.058 35 A CA -0.531 51.503 52.037 -0.005 0.000 0.886 35 A CB 0.903 19.898 19.000 -0.009 0.000 1.411 35 A HN 0.886 nan 8.150 nan 0.000 0.403 36 R N 1.792 122.287 120.500 -0.007 0.000 2.343 36 R HA 0.340 4.680 4.340 0.000 0.000 0.326 36 R C -0.076 176.210 176.300 -0.022 0.000 1.055 36 R CA -0.068 56.025 56.100 -0.011 0.000 0.961 36 R CB 0.485 30.783 30.300 -0.003 0.000 0.978 36 R HN 0.544 nan 8.270 nan 0.000 0.443 37 V N 3.436 123.324 119.914 -0.044 0.000 2.715 37 V HA -0.015 4.105 4.120 0.000 0.000 0.299 37 V C 1.185 177.244 176.094 -0.058 0.000 1.054 37 V CA 0.278 62.531 62.300 -0.078 0.000 1.077 37 V CB 1.330 33.068 31.823 -0.141 0.000 0.972 37 V HN 0.841 nan 8.190 nan 0.000 0.484 38 E N 2.137 122.303 120.200 -0.057 0.000 2.228 38 E HA 0.193 4.543 4.350 0.000 0.000 0.197 38 E C 0.092 176.694 176.600 0.003 0.000 0.909 38 E CA 0.247 56.636 56.400 -0.017 0.000 0.911 38 E CB 0.633 30.335 29.700 0.003 0.000 0.887 38 E HN 0.833 nan 8.360 nan 0.000 0.481 39 K N -0.529 119.878 120.400 0.012 0.000 2.575 39 K HA 0.563 4.883 4.320 0.000 0.000 0.279 39 K C -1.277 175.396 176.600 0.121 0.000 0.969 39 K CA -0.771 55.559 56.287 0.071 0.000 0.868 39 K CB 2.297 34.881 32.500 0.140 0.000 1.457 39 K HN -0.179 nan 8.250 nan 0.000 0.426 40 V N 0.850 120.848 119.914 0.141 0.000 2.769 40 V HA 0.390 4.510 4.120 0.000 0.000 0.312 40 V C -1.145 175.137 176.094 0.314 0.000 1.061 40 V CA -0.689 61.734 62.300 0.206 0.000 0.931 40 V CB 1.846 33.644 31.823 -0.041 0.000 1.010 40 V HN 0.857 nan 8.190 nan 0.000 0.433 41 E N 1.843 122.315 120.200 0.453 0.000 2.437 41 E HA 0.252 4.602 4.350 0.000 0.000 0.238 41 E C -0.462 176.278 176.600 0.234 0.000 0.969 41 E CA -0.119 56.433 56.400 0.253 0.000 0.759 41 E CB 1.162 30.916 29.700 0.089 0.000 1.283 41 E HN 0.675 nan 8.360 nan 0.000 0.416 42 E N 4.481 124.793 120.200 0.187 0.000 1.972 42 E HA -0.009 4.341 4.350 0.000 0.000 0.292 42 E C 0.627 177.245 176.600 0.030 0.000 1.193 42 E CA -0.117 56.383 56.400 0.168 0.000 1.228 42 E CB 0.180 30.008 29.700 0.212 0.000 1.167 42 E HN 0.421 nan 8.360 nan 0.000 0.479 43 L N 2.296 123.496 121.223 -0.038 0.000 2.034 43 L HA 0.114 4.454 4.340 0.000 0.000 0.203 43 L C 1.482 178.173 176.870 -0.299 0.000 1.074 43 L CA 2.490 57.268 54.840 -0.103 0.000 0.748 43 L CB -1.053 40.970 42.059 -0.059 0.000 0.905 43 L HN 0.690 nan 8.230 nan 0.000 0.439 44 G N -0.648 107.819 108.800 -0.556 0.000 2.779 44 G HA2 -0.343 3.617 3.960 0.000 0.000 0.284 44 G HA3 -0.343 3.617 3.960 0.000 0.000 0.284 44 G C 0.355 174.882 174.900 -0.623 0.000 1.326 44 G CA 0.128 44.313 45.100 -1.525 0.000 0.983 44 G HN 0.302 nan 8.290 nan 0.000 0.555 45 L N 2.171 123.239 121.223 -0.257 0.000 2.774 45 L HA 0.398 4.738 4.340 0.000 0.000 0.284 45 L C 1.030 177.891 176.870 -0.013 0.000 1.149 45 L CA 0.482 55.334 54.840 0.020 0.000 1.069 45 L CB -0.285 41.840 42.059 0.110 0.000 1.407 45 L HN 0.453 nan 8.230 nan 0.000 0.460 46 R N 1.677 122.161 120.500 -0.027 0.000 2.740 46 R HA 0.422 4.762 4.340 0.000 0.000 0.273 46 R C -0.641 175.668 176.300 0.015 0.000 0.998 46 R CA -0.985 55.134 56.100 0.031 0.000 0.900 46 R CB 1.888 32.268 30.300 0.133 0.000 1.223 46 R HN 0.300 nan 8.270 nan 0.000 0.466 47 R N 3.197 123.720 120.500 0.038 0.000 2.235 47 R HA 0.248 4.588 4.340 0.000 0.000 0.338 47 R C -0.732 175.591 176.300 0.039 0.000 1.087 47 R CA -0.356 55.755 56.100 0.018 0.000 0.948 47 R CB 0.026 30.338 30.300 0.021 0.000 1.099 47 R HN 0.390 nan 8.270 nan 0.000 0.483 48 L N 3.129 124.349 121.223 -0.005 0.000 2.367 48 L HA 0.292 4.632 4.340 0.000 0.000 0.275 48 L C 1.439 178.295 176.870 -0.024 0.000 1.129 48 L CA -0.264 54.569 54.840 -0.012 0.000 0.839 48 L CB 1.178 43.149 42.059 -0.146 0.000 1.133 48 L HN 0.592 nan 8.230 nan 0.000 0.453 49 A N 3.229 126.103 122.820 0.090 0.000 2.225 49 A HA 0.005 4.325 4.320 0.000 0.000 0.215 49 A C 0.336 178.078 177.584 0.263 0.000 1.164 49 A CA 0.945 53.087 52.037 0.174 0.000 0.710 49 A CB -0.787 18.341 19.000 0.214 0.000 0.780 49 A HN 0.760 nan 8.150 nan 0.000 0.473 50 Y N -4.570 115.752 120.300 0.036 0.000 2.544 50 Y HA 0.622 5.172 4.550 0.000 0.000 0.342 50 Y C -3.234 172.680 175.900 0.024 0.000 1.062 50 Y CA -4.206 53.910 58.100 0.027 0.000 1.023 50 Y CB 0.115 38.590 38.460 0.026 0.000 1.308 50 Y HN -0.152 nan 8.280 nan 0.000 0.457 51 P HA 0.041 nan 4.420 nan 0.000 0.251 51 P C -0.438 176.808 177.300 -0.089 0.000 1.154 51 P CA 0.994 64.078 63.100 -0.027 0.000 0.805 51 P CB 0.187 31.915 31.700 0.046 0.000 0.759 52 I N 2.072 122.523 120.570 -0.200 0.000 2.331 52 I HA 0.297 4.467 4.170 0.000 0.000 0.292 52 I C 0.716 176.790 176.117 -0.072 0.000 0.998 52 I CA -1.063 60.147 61.300 -0.151 0.000 1.267 52 I CB 1.159 39.024 38.000 -0.225 0.000 1.386 52 I HN 0.350 nan 8.210 nan 0.000 0.476 53 A N 7.260 130.065 122.820 -0.024 0.000 1.804 53 A HA -0.248 4.072 4.320 0.000 0.000 0.242 53 A C 1.318 178.890 177.584 -0.020 0.000 1.229 53 A CA 1.230 53.259 52.037 -0.012 0.000 0.751 53 A CB -0.980 18.012 19.000 -0.013 0.000 1.169 53 A HN 0.960 nan 8.150 nan 0.000 0.290 54 K N -1.352 119.041 120.400 -0.011 0.000 3.495 54 K HA -0.216 4.104 4.320 0.000 0.000 0.288 54 K C -0.023 176.563 176.600 -0.023 0.000 0.908 54 K CA 1.819 58.099 56.287 -0.011 0.000 1.231 54 K CB -1.744 30.751 32.500 -0.009 0.000 1.399 54 K HN 0.844 nan 8.250 nan 0.000 0.465 55 D N 2.700 123.076 120.400 -0.041 0.000 2.350 55 D HA 0.121 4.761 4.640 0.000 0.000 0.249 55 D C -1.722 174.538 176.300 -0.067 0.000 1.119 55 D CA -1.104 52.864 54.000 -0.053 0.000 0.886 55 D CB 1.276 42.035 40.800 -0.068 0.000 1.195 55 D HN 0.053 nan 8.370 nan 0.000 0.437 56 P HA 0.146 nan 4.420 nan 0.000 0.263 56 P C -0.444 176.819 177.300 -0.062 0.000 1.448 56 P CA 0.146 63.215 63.100 -0.053 0.000 0.983 56 P CB 0.883 32.569 31.700 -0.023 0.000 1.481 57 Q N -0.968 118.783 119.800 -0.081 0.000 2.534 57 Q HA 0.673 5.013 4.340 0.000 0.000 0.290 57 Q C -1.287 174.628 176.000 -0.142 0.000 0.991 57 Q CA -0.845 54.905 55.803 -0.088 0.000 0.783 57 Q CB 2.408 31.117 28.738 -0.048 0.000 1.470 57 Q HN 0.120 nan 8.270 nan 0.000 0.406 58 G N 0.273 108.948 108.800 -0.209 0.000 2.673 58 G HA2 0.402 4.362 3.960 0.000 0.000 0.292 58 G HA3 0.402 4.362 3.960 0.000 0.000 0.292 58 G C -2.581 172.066 174.900 -0.422 0.000 1.450 58 G CA -0.444 44.461 45.100 -0.325 0.000 0.837 58 G HN 0.439 nan 8.290 nan 0.000 0.505 59 Y N 1.105 121.140 120.300 -0.442 0.000 2.356 59 Y HA 0.686 5.236 4.550 0.000 0.000 0.334 59 Y C -0.708 175.057 175.900 -0.225 0.000 0.958 59 Y CA -0.917 57.021 58.100 -0.270 0.000 1.196 59 Y CB 0.799 39.186 38.460 -0.121 0.000 1.137 59 Y HN 0.379 nan 8.280 nan 0.000 0.485 60 F N 5.997 125.782 119.950 -0.275 0.000 2.397 60 F HA 0.621 5.148 4.527 0.000 0.000 0.331 60 F C -0.533 175.227 175.800 -0.065 0.000 1.090 60 F CA -0.693 57.239 58.000 -0.113 0.000 1.065 60 F CB 1.168 40.104 39.000 -0.107 0.000 1.184 60 F HN 0.231 nan 8.300 nan 0.000 0.499 61 L N 1.598 122.989 121.223 0.281 0.000 2.434 61 L HA 0.454 4.794 4.340 0.000 0.000 0.260 61 L C -1.853 175.109 176.870 0.153 0.000 0.983 61 L CA -0.770 54.183 54.840 0.188 0.000 0.820 61 L CB 2.904 45.000 42.059 0.062 0.000 1.361 61 L HN 0.763 nan 8.230 nan 0.000 0.410 62 W N 3.003 124.320 121.300 0.028 0.000 3.624 62 W HA 0.457 5.117 4.660 0.000 0.000 0.312 62 W C -2.120 174.706 176.519 0.512 0.000 1.203 62 W CA -0.452 56.961 57.345 0.113 0.000 1.225 62 W CB 1.053 30.558 29.460 0.074 0.000 1.321 62 W HN 0.291 nan 8.180 nan 0.000 0.506 63 Y N 5.633 125.417 120.300 -0.859 0.000 2.484 63 Y HA 0.102 4.652 4.550 0.000 0.000 0.348 63 Y C 0.195 175.613 175.900 -0.804 0.000 1.103 63 Y CA -1.189 56.552 58.100 -0.599 0.000 1.317 63 Y CB 1.589 39.890 38.460 -0.266 0.000 1.096 63 Y HN 0.377 nan 8.280 nan 0.000 0.568 64 Q N 3.506 122.773 119.800 -0.888 0.000 2.255 64 Q HA 0.347 4.687 4.340 0.000 0.000 0.280 64 Q C -0.755 175.140 176.000 -0.175 0.000 1.068 64 Q CA -0.025 55.496 55.803 -0.469 0.000 0.911 64 Q CB 0.801 29.417 28.738 -0.202 0.000 1.157 64 Q HN 0.517 nan 8.270 nan 0.000 0.380 65 V N 0.996 120.864 119.914 -0.077 0.000 3.160 65 V HA 0.661 4.781 4.120 0.000 0.000 0.310 65 V C -1.333 174.804 176.094 0.072 0.000 1.181 65 V CA -0.938 61.358 62.300 -0.008 0.000 1.047 65 V CB 1.965 33.780 31.823 -0.015 0.000 1.068 65 V HN 0.937 nan 8.190 nan 0.000 0.441 66 E N 3.029 123.268 120.200 0.064 0.000 2.195 66 E HA 0.803 5.153 4.350 0.000 0.000 0.271 66 E C -0.830 175.802 176.600 0.054 0.000 0.923 66 E CA -0.870 55.595 56.400 0.109 0.000 0.790 66 E CB 2.010 31.753 29.700 0.072 0.000 1.155 66 E HN 1.019 nan 8.360 nan 0.000 0.402 67 M N 0.897 120.527 119.600 0.050 0.000 2.732 67 M HA 0.470 4.950 4.480 0.000 0.000 0.272 67 M C -2.890 173.384 176.300 -0.042 0.000 1.203 67 M CA -2.214 53.053 55.300 -0.054 0.000 0.841 67 M CB 2.023 34.524 32.600 -0.166 0.000 1.685 67 M HN 0.064 nan 8.290 nan 0.000 0.492 68 P HA 0.203 nan 4.420 nan 0.000 0.269 68 P C -0.561 176.713 177.300 -0.042 0.000 1.263 68 P CA 0.191 63.285 63.100 -0.011 0.000 0.813 68 P CB 0.524 32.223 31.700 -0.003 0.000 0.868 69 E N 2.255 122.474 120.200 0.031 0.000 2.197 69 E HA -0.292 4.058 4.350 0.000 0.000 0.205 69 E C 0.890 177.489 176.600 -0.002 0.000 1.029 69 E CA 2.272 58.711 56.400 0.066 0.000 0.828 69 E CB -0.794 28.989 29.700 0.138 0.000 0.737 69 E HN 0.644 nan 8.360 nan 0.000 0.464 70 D N -0.770 119.629 120.400 -0.002 0.000 2.371 70 D HA -0.040 4.600 4.640 0.000 0.000 0.221 70 D C 1.500 177.785 176.300 -0.026 0.000 0.986 70 D CA 0.469 54.467 54.000 -0.004 0.000 0.899 70 D CB 0.121 40.926 40.800 0.008 0.000 0.902 70 D HN 0.013 nan 8.370 nan 0.000 0.530 71 R N -0.062 120.405 120.500 -0.055 0.000 2.469 71 R HA 0.168 4.508 4.340 0.000 0.000 0.250 71 R C 1.508 177.688 176.300 -0.199 0.000 0.909 71 R CA 0.007 56.051 56.100 -0.093 0.000 1.050 71 R CB 0.617 30.909 30.300 -0.014 0.000 1.256 71 R HN 0.086 nan 8.270 nan 0.000 0.550 72 V N 2.057 121.850 119.914 -0.202 0.000 2.231 72 V HA -0.406 3.714 4.120 0.000 0.000 0.250 72 V C 2.118 178.072 176.094 -0.234 0.000 1.058 72 V CA 2.141 64.270 62.300 -0.285 0.000 1.022 72 V CB -0.663 30.940 31.823 -0.367 0.000 0.640 72 V HN 0.455 nan 8.190 nan 0.000 0.445 73 N N 0.046 118.654 118.700 -0.154 0.000 2.049 73 N HA -0.277 4.463 4.740 0.000 0.000 0.198 73 N C 1.508 176.899 175.510 -0.198 0.000 1.030 73 N CA 2.337 55.311 53.050 -0.127 0.000 0.870 73 N CB -0.276 38.164 38.487 -0.078 0.000 1.045 73 N HN 0.550 nan 8.380 nan 0.000 0.434 74 D N 0.748 120.982 120.400 -0.277 0.000 2.309 74 D HA -0.072 4.568 4.640 0.000 0.000 0.212 74 D C 1.829 177.727 176.300 -0.670 0.000 0.968 74 D CA 0.037 53.788 54.000 -0.415 0.000 0.882 74 D CB -0.098 40.439 40.800 -0.439 0.000 0.918 74 D HN 0.222 nan 8.370 nan 0.000 0.503 75 L N 0.346 121.209 121.223 -0.601 0.000 2.017 75 L HA -0.144 4.196 4.340 0.000 0.000 0.208 75 L C 2.083 178.820 176.870 -0.223 0.000 1.073 75 L CA 1.552 56.113 54.840 -0.466 0.000 0.745 75 L CB -0.748 41.138 42.059 -0.288 0.000 0.894 75 L HN 0.051 nan 8.230 nan 0.000 0.432 76 A N -0.056 122.661 122.820 -0.171 0.000 1.865 76 A HA -0.261 4.059 4.320 0.000 0.000 0.217 76 A C 2.191 179.726 177.584 -0.081 0.000 1.191 76 A CA 1.439 53.419 52.037 -0.096 0.000 0.623 76 A CB -0.781 18.175 19.000 -0.073 0.000 0.826 76 A HN 0.438 nan 8.150 nan 0.000 0.444 77 R N -0.272 120.163 120.500 -0.108 0.000 2.437 77 R HA -0.136 4.204 4.340 0.000 0.000 0.210 77 R C 1.119 177.405 176.300 -0.025 0.000 1.240 77 R CA 1.394 57.454 56.100 -0.067 0.000 1.210 77 R CB -0.206 30.044 30.300 -0.082 0.000 0.843 77 R HN 0.773 nan 8.270 nan 0.000 0.485 78 E N -1.554 118.642 120.200 -0.007 0.000 2.684 78 E HA 0.036 4.386 4.350 0.000 0.000 0.204 78 E C 1.458 178.088 176.600 0.050 0.000 0.900 78 E CA -0.202 56.242 56.400 0.074 0.000 1.481 78 E CB -0.250 29.588 29.700 0.229 0.000 1.468 78 E HN 0.219 nan 8.360 nan 0.000 0.778 79 L N 1.096 122.335 121.223 0.026 0.000 2.089 79 L HA -0.189 4.151 4.340 0.000 0.000 0.213 79 L C 2.524 179.399 176.870 0.008 0.000 1.079 79 L CA 1.649 56.497 54.840 0.014 0.000 0.758 79 L CB -0.222 41.829 42.059 -0.013 0.000 0.891 79 L HN 0.121 nan 8.230 nan 0.000 0.433 80 R N -0.698 119.804 120.500 0.003 0.000 2.148 80 R HA -0.060 4.280 4.340 0.000 0.000 0.223 80 R C 2.192 178.497 176.300 0.009 0.000 1.088 80 R CA 0.721 56.823 56.100 0.004 0.000 0.985 80 R CB -0.042 30.258 30.300 -0.001 0.000 0.880 80 R HN 0.302 nan 8.270 nan 0.000 0.451 81 I N 0.992 121.571 120.570 0.014 0.000 2.179 81 I HA -0.210 3.960 4.170 0.000 0.000 0.242 81 I C 1.021 177.145 176.117 0.013 0.000 1.088 81 I CA 1.077 62.387 61.300 0.016 0.000 1.357 81 I CB -0.649 37.364 38.000 0.023 0.000 1.051 81 I HN 0.109 nan 8.210 nan 0.000 0.409 82 R N 2.088 122.597 120.500 0.014 0.000 2.638 82 R HA -0.105 4.235 4.340 0.000 0.000 0.268 82 R C 0.952 177.256 176.300 0.005 0.000 1.006 82 R CA 0.261 56.367 56.100 0.010 0.000 1.088 82 R CB 0.295 30.602 30.300 0.012 0.000 0.950 82 R HN 0.306 nan 8.270 nan 0.000 0.419 83 D N 1.266 121.668 120.400 0.002 0.000 2.178 83 D HA -0.123 4.517 4.640 0.000 0.000 0.202 83 D C 0.807 177.104 176.300 -0.005 0.000 0.974 83 D CA 1.136 55.136 54.000 -0.001 0.000 0.841 83 D CB 0.262 41.060 40.800 -0.003 0.000 0.953 83 D HN 0.374 nan 8.370 nan 0.000 0.478 84 N N 0.214 118.910 118.700 -0.006 0.000 2.383 84 N HA 0.006 4.746 4.740 0.000 0.000 0.192 84 N C -0.602 174.902 175.510 -0.010 0.000 1.141 84 N CA 0.087 53.130 53.050 -0.013 0.000 0.851 84 N CB 0.899 39.376 38.487 -0.017 0.000 0.976 84 N HN -0.042 nan 8.380 nan 0.000 0.465 85 V N 0.628 120.540 119.914 -0.003 0.000 2.495 85 V HA 0.429 4.549 4.120 0.000 0.000 0.298 85 V C 0.790 176.885 176.094 0.003 0.000 1.031 85 V CA -0.612 61.689 62.300 0.001 0.000 0.871 85 V CB 2.400 34.226 31.823 0.006 0.000 0.988 85 V HN 0.043 nan 8.190 nan 0.000 0.432 86 R N 2.431 122.934 120.500 0.005 0.000 2.610 86 R HA 0.404 4.744 4.340 0.000 0.000 0.171 86 R C 0.133 176.450 176.300 0.028 0.000 0.892 86 R CA -0.415 55.689 56.100 0.006 0.000 1.086 86 R CB 0.525 30.815 30.300 -0.016 0.000 1.320 86 R HN 0.427 nan 8.270 nan 0.000 0.582 87 R N 2.104 122.632 120.500 0.046 0.000 2.514 87 R HA 0.420 4.760 4.340 0.000 0.000 0.301 87 R C -0.719 175.620 176.300 0.064 0.000 0.962 87 R CA -0.465 55.681 56.100 0.076 0.000 0.882 87 R CB 2.421 32.803 30.300 0.136 0.000 1.143 87 R HN -0.019 nan 8.270 nan 0.000 0.452 88 V N 0.380 120.320 119.914 0.044 0.000 2.680 88 V HA 0.670 4.790 4.120 0.000 0.000 0.309 88 V C -0.273 175.837 176.094 0.027 0.000 1.052 88 V CA -1.062 61.251 62.300 0.020 0.000 0.908 88 V CB 1.991 33.812 31.823 -0.004 0.000 1.001 88 V HN 0.830 nan 8.190 nan 0.000 0.431 89 M N 4.586 124.197 119.600 0.019 0.000 2.134 89 M HA 0.519 4.999 4.480 0.000 0.000 0.249 89 M C -1.483 174.831 176.300 0.022 0.000 0.955 89 M CA -0.205 55.112 55.300 0.029 0.000 1.037 89 M CB 1.439 34.069 32.600 0.049 0.000 2.110 89 M HN 0.650 nan 8.290 nan 0.000 0.449 90 V N 3.765 123.692 119.914 0.023 0.000 2.461 90 V HA 0.625 4.745 4.120 0.000 0.000 0.275 90 V C -0.120 176.027 176.094 0.088 0.000 1.047 90 V CA -0.674 61.656 62.300 0.051 0.000 0.955 90 V CB 0.981 32.836 31.823 0.053 0.000 0.988 90 V HN 0.557 nan 8.190 nan 0.000 0.471 91 V N 4.098 124.069 119.914 0.094 0.000 2.735 91 V HA 0.398 4.518 4.120 0.000 0.000 0.310 91 V C 0.036 176.127 176.094 -0.005 0.000 1.061 91 V CA -1.143 61.192 62.300 0.059 0.000 0.913 91 V CB 2.240 34.096 31.823 0.054 0.000 1.005 91 V HN 0.835 nan 8.190 nan 0.000 0.428 92 K N 2.577 122.904 120.400 -0.121 0.000 2.338 92 K HA 0.286 4.606 4.320 0.000 0.000 0.290 92 K C 0.209 176.709 176.600 -0.167 0.000 1.069 92 K CA -0.073 56.017 56.287 -0.329 0.000 0.941 92 K CB 0.561 32.856 32.500 -0.342 0.000 1.023 92 K HN 0.818 nan 8.250 nan 0.000 0.477 93 S N 3.332 118.947 115.700 -0.141 0.000 2.537 93 S HA 0.004 4.474 4.470 0.000 0.000 0.286 93 S C -0.074 174.508 174.600 -0.030 0.000 1.299 93 S CA -0.520 57.663 58.200 -0.029 0.000 1.067 93 S CB 0.600 63.808 63.200 0.012 0.000 0.864 93 S HN 0.467 nan 8.310 nan 0.000 0.494 94 Q N 1.544 121.348 119.800 0.007 0.000 2.325 94 Q HA 0.231 4.571 4.340 0.000 0.000 0.262 94 Q C -0.559 175.465 176.000 0.040 0.000 0.968 94 Q CA -0.370 55.441 55.803 0.013 0.000 0.877 94 Q CB 1.148 29.895 28.738 0.015 0.000 1.253 94 Q HN 0.646 nan 8.270 nan 0.000 0.448 95 E N 4.234 124.455 120.200 0.036 0.000 2.900 95 E HA -0.100 4.250 4.350 0.000 0.000 0.259 95 E C -2.025 174.617 176.600 0.069 0.000 0.918 95 E CA -0.335 56.093 56.400 0.046 0.000 0.960 95 E CB 0.155 29.878 29.700 0.038 0.000 0.908 95 E HN 0.294 nan 8.360 nan 0.000 0.511 96 P HA 0.060 nan 4.420 nan 0.000 0.288 96 P C -1.017 176.344 177.300 0.102 0.000 1.363 96 P CA -0.302 62.846 63.100 0.080 0.000 0.837 96 P CB 0.098 31.824 31.700 0.044 0.000 0.981 97 F N 6.350 126.298 119.950 -0.004 0.000 2.495 97 F HA 0.346 4.873 4.527 0.000 0.000 0.365 97 F C -0.472 175.324 175.800 -0.008 0.000 1.090 97 F CA -0.120 57.876 58.000 -0.006 0.000 1.235 97 F CB 0.378 39.374 39.000 -0.007 0.000 1.119 97 F HN 0.214 nan 8.300 nan 0.000 0.562 98 L N 4.401 125.215 121.223 -0.682 0.000 2.424 98 L HA 0.944 5.284 4.340 0.000 0.000 0.258 98 L C -1.207 175.286 176.870 -0.627 0.000 0.995 98 L CA -1.220 53.331 54.840 -0.481 0.000 0.821 98 L CB 1.539 43.469 42.059 -0.216 0.000 1.383 98 L HN 0.638 nan 8.230 nan 0.000 0.410 99 A N 1.249 123.862 122.820 -0.346 0.000 2.342 99 A HA 0.838 5.158 4.320 0.000 0.000 0.323 99 A C -0.269 177.238 177.584 -0.128 0.000 1.125 99 A CA -0.505 51.391 52.037 -0.236 0.000 0.785 99 A CB 0.631 19.563 19.000 -0.113 0.000 1.221 99 A HN 0.986 nan 8.150 nan 0.000 0.463 100 N N -0.864 117.772 118.700 -0.107 0.000 3.741 100 N HA 0.078 4.818 4.740 0.000 0.000 0.259 100 N C -0.579 174.887 175.510 -0.074 0.000 1.060 100 N CA 0.546 53.553 53.050 -0.072 0.000 0.673 100 N CB -1.177 37.278 38.487 -0.053 0.000 1.261 100 N HN 1.276 nan 8.380 nan 0.000 0.602 101 A N 0.000 122.774 122.820 -0.077 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.998 52.037 -0.066 0.000 0.836 101 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486