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 1pns_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 K N 1.803 122.202 120.400 -0.002 0.000 2.436 3 K HA 0.129 4.449 4.320 -0.000 0.000 0.282 3 K C 0.396 177.010 176.600 0.023 0.000 1.044 3 K CA -0.264 56.022 56.287 -0.002 0.000 1.028 3 K CB 0.548 33.041 32.500 -0.012 0.000 0.919 3 K HN 0.260 nan 8.250 nan 0.000 0.474 4 K N 2.496 122.923 120.400 0.046 0.000 2.511 4 K HA -0.018 4.302 4.320 -0.000 0.000 0.280 4 K C -0.872 175.780 176.600 0.087 0.000 1.008 4 K CA 0.181 56.511 56.287 0.072 0.000 1.050 4 K CB 0.448 33.019 32.500 0.118 0.000 0.889 4 K HN 0.239 nan 8.250 nan 0.000 0.484 5 V N 6.549 126.475 119.914 0.020 0.000 2.555 5 V HA 0.505 4.625 4.120 -0.000 0.000 0.302 5 V C -0.195 175.846 176.094 -0.089 0.000 1.038 5 V CA -0.853 61.436 62.300 -0.017 0.000 0.887 5 V CB 1.229 33.042 31.823 -0.017 0.000 0.991 5 V HN 0.654 nan 8.190 nan 0.000 0.434 6 L N 2.923 124.042 121.223 -0.172 0.000 2.327 6 L HA 0.773 5.113 4.340 -0.000 0.000 0.258 6 L C -0.324 176.429 176.870 -0.194 0.000 1.024 6 L CA -0.475 54.225 54.840 -0.233 0.000 0.825 6 L CB 2.868 44.650 42.059 -0.462 0.000 1.386 6 L HN 0.562 nan 8.230 nan 0.000 0.417 7 T N 0.255 114.719 114.554 -0.151 0.000 2.848 7 T HA 0.775 5.125 4.350 -0.000 0.000 0.285 7 T C -0.148 174.492 174.700 -0.100 0.000 0.995 7 T CA -0.568 61.465 62.100 -0.112 0.000 0.970 7 T CB 1.985 70.813 68.868 -0.068 0.000 0.976 7 T HN 0.878 nan 8.240 nan 0.000 0.441 8 G N 0.867 109.610 108.800 -0.095 0.000 2.706 8 G HA2 0.652 4.612 3.960 -0.000 0.000 0.307 8 G HA3 0.652 4.612 3.960 -0.000 0.000 0.307 8 G C -1.702 173.158 174.900 -0.066 0.000 1.307 8 G CA -0.583 44.473 45.100 -0.073 0.000 0.790 8 G HN 0.712 nan 8.290 nan 0.000 0.503 9 V N -0.252 119.622 119.914 -0.066 0.000 2.815 9 V HA 0.553 4.673 4.120 -0.000 0.000 0.314 9 V C 0.033 176.080 176.094 -0.079 0.000 1.064 9 V CA -0.839 61.426 62.300 -0.058 0.000 0.952 9 V CB 1.858 33.653 31.823 -0.047 0.000 1.020 9 V HN 0.567 nan 8.190 nan 0.000 0.439 10 V N 4.139 124.022 119.914 -0.051 0.000 2.387 10 V HA 0.080 4.200 4.120 -0.000 0.000 0.260 10 V C 1.010 177.066 176.094 -0.064 0.000 1.054 10 V CA 0.359 62.630 62.300 -0.048 0.000 0.967 10 V CB 1.064 32.890 31.823 0.005 0.000 1.036 10 V HN 0.845 nan 8.190 nan 0.000 0.481 11 V N 1.814 121.644 119.914 -0.140 0.000 3.647 11 V HA 0.373 4.493 4.120 -0.000 0.000 0.279 11 V C 0.671 176.735 176.094 -0.051 0.000 1.314 11 V CA 0.653 62.855 62.300 -0.164 0.000 1.125 11 V CB 0.506 31.976 31.823 -0.588 0.000 0.907 11 V HN 0.689 nan 8.190 nan 0.000 0.434 12 S N -0.086 115.593 115.700 -0.035 0.000 2.603 12 S HA 0.481 4.951 4.470 -0.000 0.000 0.274 12 S C -0.873 173.741 174.600 0.023 0.000 1.168 12 S CA -0.189 58.020 58.200 0.016 0.000 0.963 12 S CB 1.940 65.155 63.200 0.026 0.000 1.078 12 S HN 0.392 nan 8.310 nan 0.000 0.477 13 D N 2.926 123.347 120.400 0.034 0.000 2.571 13 D HA 0.297 4.937 4.640 -0.000 0.000 0.239 13 D C 0.738 177.060 176.300 0.037 0.000 1.267 13 D CA -0.047 53.976 54.000 0.038 0.000 0.823 13 D CB 0.346 41.169 40.800 0.038 0.000 1.056 13 D HN 0.599 nan 8.370 nan 0.000 0.494 14 K N -0.389 120.033 120.400 0.038 0.000 2.525 14 K HA 0.138 4.458 4.320 -0.000 0.000 0.192 14 K C 0.796 177.418 176.600 0.036 0.000 1.029 14 K CA 0.468 56.776 56.287 0.036 0.000 1.029 14 K CB 0.425 32.948 32.500 0.038 0.000 0.814 14 K HN 0.229 nan 8.250 nan 0.000 0.503 15 M N 0.212 119.836 119.600 0.041 0.000 2.762 15 M HA 0.197 4.677 4.480 -0.000 0.000 0.306 15 M C -0.483 175.846 176.300 0.048 0.000 1.223 15 M CA -0.739 54.588 55.300 0.044 0.000 0.896 15 M CB 1.878 34.508 32.600 0.051 0.000 1.684 15 M HN -0.145 nan 8.290 nan 0.000 0.491 16 Q N 0.935 120.766 119.800 0.051 0.000 2.288 16 Q HA 0.215 4.555 4.340 -0.000 0.000 0.258 16 Q C -0.438 175.608 176.000 0.076 0.000 0.957 16 Q CA -0.127 55.707 55.803 0.053 0.000 0.919 16 Q CB 0.689 29.455 28.738 0.048 0.000 1.185 16 Q HN 0.490 nan 8.270 nan 0.000 0.408 17 K N -0.013 120.425 120.400 0.064 0.000 3.104 17 K HA -0.203 4.117 4.320 -0.000 0.000 0.285 17 K C -0.671 175.997 176.600 0.114 0.000 1.136 17 K CA 1.096 57.421 56.287 0.062 0.000 0.842 17 K CB -1.562 31.010 32.500 0.119 0.000 1.217 17 K HN 0.664 nan 8.250 nan 0.000 0.467 18 T N -0.282 114.336 114.554 0.107 0.000 2.909 18 T HA 0.619 4.969 4.350 -0.000 0.000 0.299 18 T C -0.326 174.422 174.700 0.080 0.000 1.073 18 T CA -0.570 61.603 62.100 0.121 0.000 0.999 18 T CB 2.613 71.553 68.868 0.119 0.000 1.098 18 T HN 0.132 nan 8.240 nan 0.000 0.477 19 V N -1.081 118.875 119.914 0.070 0.000 3.078 19 V HA 0.834 4.954 4.120 -0.000 0.000 0.311 19 V C -0.561 175.549 176.094 0.026 0.000 1.138 19 V CA -0.968 61.359 62.300 0.044 0.000 1.007 19 V CB 1.978 33.824 31.823 0.039 0.000 1.045 19 V HN 0.852 nan 8.190 nan 0.000 0.432 20 T N 2.577 117.130 114.554 -0.001 0.000 2.781 20 T HA 0.576 4.926 4.350 -0.000 0.000 0.305 20 T C -0.216 174.441 174.700 -0.072 0.000 1.001 20 T CA -0.215 61.866 62.100 -0.031 0.000 0.950 20 T CB 0.897 69.730 68.868 -0.060 0.000 0.955 20 T HN 0.681 nan 8.240 nan 0.000 0.471 21 V N 4.867 124.755 119.914 -0.044 0.000 2.439 21 V HA 0.359 4.479 4.120 -0.000 0.000 0.282 21 V C -0.016 176.047 176.094 -0.052 0.000 1.039 21 V CA -0.894 61.368 62.300 -0.063 0.000 0.913 21 V CB 1.403 33.184 31.823 -0.070 0.000 0.983 21 V HN 0.655 nan 8.190 nan 0.000 0.460 22 L N 7.412 128.570 121.223 -0.109 0.000 2.314 22 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 22 L C -0.175 176.675 176.870 -0.033 0.000 1.068 22 L CA 0.193 54.968 54.840 -0.108 0.000 0.894 22 L CB 0.918 42.838 42.059 -0.231 0.000 1.275 22 L HN 0.441 nan 8.230 nan 0.000 0.432 23 V N 4.543 124.485 119.914 0.047 0.000 2.470 23 V HA 0.209 4.329 4.120 -0.000 0.000 0.276 23 V C 0.660 176.785 176.094 0.052 0.000 1.040 23 V CA -0.327 61.998 62.300 0.041 0.000 1.008 23 V CB 0.798 32.666 31.823 0.075 0.000 0.990 23 V HN 0.701 nan 8.190 nan 0.000 0.477 24 E N 4.381 124.596 120.200 0.026 0.000 2.283 24 E HA 0.641 4.991 4.350 -0.000 0.000 0.271 24 E C -0.135 176.497 176.600 0.054 0.000 1.031 24 E CA -0.713 55.711 56.400 0.040 0.000 0.868 24 E CB 1.246 30.961 29.700 0.025 0.000 1.094 24 E HN 0.652 nan 8.360 nan 0.000 0.401 25 R N 1.670 122.219 120.500 0.081 0.000 2.707 25 R HA 0.293 4.633 4.340 -0.000 0.000 0.272 25 R C -1.360 175.022 176.300 0.138 0.000 1.011 25 R CA -0.443 55.728 56.100 0.118 0.000 0.893 25 R CB 1.380 31.776 30.300 0.159 0.000 1.233 25 R HN 0.532 nan 8.270 nan 0.000 0.464 26 Q N 2.294 122.189 119.800 0.159 0.000 2.484 26 Q HA 0.641 4.981 4.340 -0.000 0.000 0.285 26 Q C -1.344 174.806 176.000 0.250 0.000 1.097 26 Q CA -0.909 54.946 55.803 0.087 0.000 0.802 26 Q CB 2.851 31.601 28.738 0.021 0.000 1.444 26 Q HN 0.582 nan 8.270 nan 0.000 0.429 27 F N -2.668 117.298 119.950 0.027 0.000 2.919 27 F HA 0.422 4.949 4.527 -0.000 0.000 0.330 27 F C -3.243 172.580 175.800 0.039 0.000 1.136 27 F CA -1.846 56.168 58.000 0.024 0.000 0.901 27 F CB 0.424 39.431 39.000 0.012 0.000 1.321 27 F HN 0.215 nan 8.300 nan 0.000 0.449 28 P HA 0.114 nan 4.420 nan 0.000 0.287 28 P C -0.789 176.707 177.300 0.327 0.000 1.281 28 P CA 0.177 63.391 63.100 0.189 0.000 0.781 28 P CB 0.963 32.757 31.700 0.157 0.000 0.903 29 H N 6.900 126.040 119.070 0.118 0.000 3.070 29 H HA -0.006 4.550 4.556 -0.000 0.000 0.313 29 H C -1.030 174.366 175.328 0.113 0.000 0.997 29 H CA -0.709 55.439 56.048 0.166 0.000 1.438 29 H CB 0.645 30.472 29.762 0.109 0.000 1.455 29 H HN 0.313 nan 8.280 nan 0.000 0.575 30 P HA -0.194 nan 4.420 nan 0.000 0.218 30 P C 1.308 178.623 177.300 0.026 0.000 1.146 30 P CA 0.945 64.033 63.100 -0.019 0.000 0.813 30 P CB 0.479 32.107 31.700 -0.120 0.000 0.778 31 L N -2.745 118.556 121.223 0.130 0.000 2.624 31 L HA 0.239 4.579 4.340 -0.000 0.000 0.222 31 L C 2.030 178.766 176.870 -0.224 0.000 1.046 31 L CA 0.828 55.579 54.840 -0.149 0.000 0.872 31 L CB -0.590 41.198 42.059 -0.451 0.000 1.190 31 L HN -0.244 nan 8.230 nan 0.000 0.487 32 Y N -0.503 119.881 120.300 0.139 0.000 2.457 32 Y HA 0.384 4.934 4.550 -0.000 0.000 0.263 32 Y C 1.958 177.853 175.900 -0.007 0.000 1.164 32 Y CA 0.141 58.186 58.100 -0.091 0.000 1.274 32 Y CB 0.162 38.390 38.460 -0.386 0.000 1.097 32 Y HN 0.271 nan 8.280 nan 0.000 0.523 33 G N 1.342 110.253 108.800 0.186 0.000 2.542 33 G HA2 -0.479 3.481 3.960 -0.000 0.000 0.251 33 G HA3 -0.479 3.481 3.960 -0.000 0.000 0.251 33 G C 0.672 175.641 174.900 0.116 0.000 1.016 33 G CA 1.038 46.225 45.100 0.144 0.000 0.646 33 G HN 0.506 nan 8.290 nan 0.000 0.553 34 K N 0.647 121.102 120.400 0.093 0.000 2.440 34 K HA 0.418 4.738 4.320 -0.000 0.000 0.270 34 K C 0.169 176.781 176.600 0.019 0.000 0.980 34 K CA -0.142 56.169 56.287 0.041 0.000 0.953 34 K CB 0.913 33.419 32.500 0.010 0.000 0.925 34 K HN 0.258 nan 8.250 nan 0.000 0.497 35 V N 5.525 125.427 119.914 -0.021 0.000 2.415 35 V HA 0.127 4.247 4.120 -0.000 0.000 0.267 35 V C 0.586 176.588 176.094 -0.153 0.000 1.042 35 V CA -0.332 61.918 62.300 -0.083 0.000 1.000 35 V CB -0.807 30.986 31.823 -0.051 0.000 1.015 35 V HN 0.772 nan 8.190 nan 0.000 0.478 36 I N 2.501 122.878 120.570 -0.321 0.000 2.918 36 I HA 0.688 4.858 4.170 -0.000 0.000 0.316 36 I C -0.254 175.618 176.117 -0.407 0.000 1.001 36 I CA -0.867 60.238 61.300 -0.325 0.000 1.142 36 I CB 1.661 39.465 38.000 -0.326 0.000 1.356 36 I HN 0.509 nan 8.210 nan 0.000 0.524 37 K N 3.436 123.699 120.400 -0.229 0.000 2.668 37 K HA 0.454 4.774 4.320 -0.000 0.000 0.246 37 K C -1.204 175.380 176.600 -0.025 0.000 0.976 37 K CA -0.590 55.622 56.287 -0.125 0.000 0.902 37 K CB 1.834 34.298 32.500 -0.059 0.000 1.172 37 K HN 0.803 nan 8.250 nan 0.000 0.452 38 R N 0.578 121.111 120.500 0.055 0.000 2.719 38 R HA 0.526 4.866 4.340 -0.000 0.000 0.233 38 R C -0.891 175.471 176.300 0.102 0.000 1.257 38 R CA -0.097 56.071 56.100 0.113 0.000 1.109 38 R CB 1.441 31.868 30.300 0.210 0.000 1.447 38 R HN 0.781 nan 8.270 nan 0.000 0.537 39 S N -0.557 115.197 115.700 0.090 0.000 2.552 39 S HA 0.482 4.952 4.470 -0.000 0.000 0.272 39 S C -1.605 173.017 174.600 0.037 0.000 1.150 39 S CA -1.065 57.175 58.200 0.068 0.000 0.849 39 S CB 1.708 64.942 63.200 0.056 0.000 1.113 39 S HN 0.537 nan 8.310 nan 0.000 0.458 40 K N 0.797 121.202 120.400 0.008 0.000 2.469 40 K HA 0.523 4.843 4.320 -0.000 0.000 0.254 40 K C -1.567 174.922 176.600 -0.185 0.000 0.939 40 K CA -0.750 55.467 56.287 -0.116 0.000 0.812 40 K CB 1.721 34.104 32.500 -0.195 0.000 1.301 40 K HN 0.719 nan 8.250 nan 0.000 0.433 41 K N 2.790 123.030 120.400 -0.267 0.000 2.185 41 K HA 0.286 4.606 4.320 -0.000 0.000 0.269 41 K C -1.331 175.053 176.600 -0.361 0.000 0.987 41 K CA -0.638 55.518 56.287 -0.218 0.000 0.865 41 K CB 1.005 33.418 32.500 -0.146 0.000 1.090 41 K HN 0.373 nan 8.250 nan 0.000 0.450 42 Y N 1.733 121.970 120.300 -0.104 0.000 2.429 42 Y HA 0.331 4.881 4.550 -0.000 0.000 0.342 42 Y C 0.001 175.884 175.900 -0.029 0.000 1.004 42 Y CA -0.990 57.066 58.100 -0.074 0.000 1.075 42 Y CB 1.294 39.620 38.460 -0.223 0.000 1.214 42 Y HN 0.236 nan 8.280 nan 0.000 0.455 43 L N 3.738 125.066 121.223 0.175 0.000 2.260 43 L HA 0.687 5.027 4.340 -0.000 0.000 0.289 43 L C 0.008 176.986 176.870 0.180 0.000 1.057 43 L CA -0.649 54.269 54.840 0.130 0.000 0.811 43 L CB 0.632 42.751 42.059 0.101 0.000 1.184 43 L HN 0.731 nan 8.230 nan 0.000 0.429 44 A N 2.219 125.120 122.820 0.135 0.000 2.325 44 A HA 0.464 4.784 4.320 -0.000 0.000 0.333 44 A C -0.895 176.784 177.584 0.159 0.000 1.155 44 A CA -0.578 51.547 52.037 0.146 0.000 0.814 44 A CB 0.787 19.819 19.000 0.052 0.000 1.206 44 A HN 0.709 nan 8.150 nan 0.000 0.482 45 H N 0.886 119.988 119.070 0.053 0.000 2.819 45 H HA 0.402 4.958 4.556 -0.000 0.000 0.303 45 H C -1.149 174.211 175.328 0.054 0.000 1.058 45 H CA 0.221 56.298 56.048 0.048 0.000 1.471 45 H CB 0.774 30.561 29.762 0.041 0.000 1.480 45 H HN 0.525 nan 8.280 nan 0.000 0.517 46 D N 6.544 126.834 120.400 -0.183 0.000 2.441 46 D HA 0.229 4.869 4.640 -0.000 0.000 0.287 46 D C -2.062 174.098 176.300 -0.233 0.000 1.198 46 D CA -2.309 51.626 54.000 -0.108 0.000 0.894 46 D CB 1.084 41.940 40.800 0.094 0.000 1.070 46 D HN 0.344 nan 8.370 nan 0.000 0.499 47 P HA -0.133 nan 4.420 nan 0.000 0.213 47 P C 0.732 177.975 177.300 -0.095 0.000 1.170 47 P CA 1.225 64.162 63.100 -0.273 0.000 0.902 47 P CB 0.280 31.848 31.700 -0.221 0.000 0.789 48 E N -0.528 119.632 120.200 -0.066 0.000 2.472 48 E HA -0.140 4.210 4.350 -0.000 0.000 0.200 48 E C 0.201 176.771 176.600 -0.050 0.000 1.046 48 E CA 0.282 56.651 56.400 -0.050 0.000 0.871 48 E CB -0.479 29.184 29.700 -0.061 0.000 0.806 48 E HN 0.230 nan 8.360 nan 0.000 0.533 49 E N -0.436 119.745 120.200 -0.032 0.000 2.883 49 E HA -0.318 4.032 4.350 -0.000 0.000 0.271 49 E C 0.916 177.488 176.600 -0.045 0.000 1.049 49 E CA 1.062 57.454 56.400 -0.013 0.000 0.817 49 E CB -1.163 28.529 29.700 -0.012 0.000 1.407 49 E HN 0.375 nan 8.360 nan 0.000 0.434 50 K N -0.170 120.163 120.400 -0.111 0.000 1.969 50 K HA -0.129 4.191 4.320 -0.000 0.000 0.216 50 K C 0.506 176.904 176.600 -0.336 0.000 1.048 50 K CA 1.394 57.500 56.287 -0.303 0.000 0.948 50 K CB -0.105 32.056 32.500 -0.564 0.000 0.726 50 K HN 0.068 nan 8.250 nan 0.000 0.442 51 Y N 2.084 122.370 120.300 -0.025 0.000 2.717 51 Y HA -0.025 4.525 4.550 -0.000 0.000 0.330 51 Y C 0.276 176.168 175.900 -0.015 0.000 1.217 51 Y CA 0.312 58.401 58.100 -0.019 0.000 1.506 51 Y CB 0.305 38.753 38.460 -0.020 0.000 1.268 51 Y HN 0.034 nan 8.280 nan 0.000 0.561 52 K N 2.306 122.757 120.400 0.086 0.000 2.238 52 K HA 0.415 4.735 4.320 -0.000 0.000 0.239 52 K C -1.116 175.517 176.600 0.055 0.000 0.987 52 K CA -1.488 54.830 56.287 0.051 0.000 0.857 52 K CB 1.626 34.134 32.500 0.014 0.000 1.154 52 K HN 0.358 nan 8.250 nan 0.000 0.439 53 L N 1.809 123.056 121.223 0.039 0.000 2.700 53 L HA 0.030 4.370 4.340 -0.000 0.000 0.272 53 L C 0.913 177.800 176.870 0.028 0.000 1.176 53 L CA 1.875 56.734 54.840 0.032 0.000 0.961 53 L CB -0.730 41.347 42.059 0.030 0.000 1.249 53 L HN 1.000 nan 8.230 nan 0.000 0.487 54 G N 2.517 111.332 108.800 0.025 0.000 2.255 54 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.196 54 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.196 54 G C 0.157 175.071 174.900 0.024 0.000 0.998 54 G CA -0.095 45.018 45.100 0.021 0.000 0.656 54 G HN 0.564 nan 8.290 nan 0.000 0.490 55 D N 0.717 121.140 120.400 0.039 0.000 2.382 55 D HA 0.433 5.073 4.640 -0.000 0.000 0.245 55 D C 0.340 176.660 176.300 0.032 0.000 1.120 55 D CA 0.220 54.254 54.000 0.056 0.000 0.890 55 D CB 2.076 42.950 40.800 0.123 0.000 1.201 55 D HN 0.083 nan 8.370 nan 0.000 0.433 56 V N 2.861 122.791 119.914 0.027 0.000 2.407 56 V HA 0.321 4.441 4.120 -0.000 0.000 0.278 56 V C 0.452 176.543 176.094 -0.004 0.000 1.037 56 V CA -0.440 61.859 62.300 -0.000 0.000 0.900 56 V CB 1.436 33.259 31.823 -0.001 0.000 0.983 56 V HN 0.379 nan 8.190 nan 0.000 0.459 57 V N 2.187 122.069 119.914 -0.053 0.000 3.141 57 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 57 V C -0.632 175.390 176.094 -0.119 0.000 1.157 57 V CA -0.924 61.316 62.300 -0.101 0.000 1.041 57 V CB 2.365 34.047 31.823 -0.234 0.000 1.071 57 V HN 0.765 nan 8.190 nan 0.000 0.441 58 E N 1.954 122.078 120.200 -0.125 0.000 2.133 58 E HA 0.508 4.858 4.350 -0.000 0.000 0.274 58 E C -1.203 175.313 176.600 -0.141 0.000 0.930 58 E CA -0.750 55.581 56.400 -0.114 0.000 0.770 58 E CB 1.972 31.631 29.700 -0.068 0.000 1.104 58 E HN 0.495 nan 8.360 nan 0.000 0.403 59 I N 3.353 123.823 120.570 -0.167 0.000 2.488 59 I HA 0.347 4.517 4.170 -0.000 0.000 0.299 59 I C 0.085 176.187 176.117 -0.025 0.000 0.984 59 I CA -0.717 60.492 61.300 -0.151 0.000 1.250 59 I CB 1.169 38.945 38.000 -0.374 0.000 1.389 59 I HN 0.486 nan 8.210 nan 0.000 0.488 60 I N 4.308 124.965 120.570 0.147 0.000 2.533 60 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 60 I C 0.103 176.374 176.117 0.257 0.000 1.056 60 I CA -0.654 60.750 61.300 0.173 0.000 1.057 60 I CB 1.852 39.888 38.000 0.059 0.000 1.240 60 I HN 0.664 nan 8.210 nan 0.000 0.423 61 E N 4.834 125.126 120.200 0.154 0.000 2.480 61 E HA 0.163 4.513 4.350 -0.000 0.000 0.258 61 E C -0.923 175.539 176.600 -0.230 0.000 0.984 61 E CA 0.381 56.614 56.400 -0.277 0.000 0.930 61 E CB 0.638 30.250 29.700 -0.147 0.000 0.936 61 E HN 0.592 nan 8.360 nan 0.000 0.466 62 S N 3.782 119.276 115.700 -0.344 0.000 2.811 62 S HA 0.424 4.894 4.470 -0.000 0.000 0.311 62 S C -0.615 173.875 174.600 -0.183 0.000 1.152 62 S CA -0.978 57.114 58.200 -0.181 0.000 0.864 62 S CB 1.289 64.427 63.200 -0.102 0.000 1.226 62 S HN 0.585 nan 8.310 nan 0.000 0.541 63 R N 1.385 121.816 120.500 -0.115 0.000 2.441 63 R HA 0.301 4.641 4.340 -0.000 0.000 0.284 63 R C -2.797 173.440 176.300 -0.106 0.000 1.070 63 R CA -1.479 54.562 56.100 -0.099 0.000 1.047 63 R CB -0.149 30.110 30.300 -0.067 0.000 1.016 63 R HN 0.269 nan 8.270 nan 0.000 0.477 64 P HA -0.076 nan 4.420 nan 0.000 0.263 64 P C -0.024 177.220 177.300 -0.094 0.000 1.168 64 P CA 0.559 63.604 63.100 -0.090 0.000 0.759 64 P CB 0.401 32.060 31.700 -0.068 0.000 0.782 65 I N 0.124 120.629 120.570 -0.107 0.000 3.883 65 I HA 0.045 4.215 4.170 -0.000 0.000 0.305 65 I C 0.939 176.985 176.117 -0.118 0.000 1.247 65 I CA 0.517 61.721 61.300 -0.160 0.000 1.350 65 I CB 0.306 38.146 38.000 -0.267 0.000 1.194 65 I HN 0.425 nan 8.210 nan 0.000 0.441 66 S N -0.109 115.547 115.700 -0.073 0.000 2.727 66 S HA 0.336 4.806 4.470 -0.000 0.000 0.278 66 S C -0.825 173.762 174.600 -0.022 0.000 1.186 66 S CA -0.945 57.230 58.200 -0.041 0.000 0.836 66 S CB 1.786 64.969 63.200 -0.028 0.000 1.186 66 S HN 0.062 nan 8.310 nan 0.000 0.499 67 K N 0.639 121.033 120.400 -0.010 0.000 2.350 67 K HA 0.308 4.628 4.320 -0.000 0.000 0.279 67 K C 0.145 176.751 176.600 0.011 0.000 1.027 67 K CA 0.058 56.344 56.287 -0.002 0.000 0.969 67 K CB 0.244 32.744 32.500 0.001 0.000 0.954 67 K HN 0.867 nan 8.250 nan 0.000 0.474 68 R N 2.733 123.243 120.500 0.018 0.000 3.084 68 R HA -0.189 4.151 4.340 -0.000 0.000 0.258 68 R C -1.646 174.688 176.300 0.056 0.000 0.914 68 R CA 1.491 57.613 56.100 0.037 0.000 0.646 68 R CB -1.335 28.981 30.300 0.027 0.000 1.330 68 R HN 0.821 nan 8.270 nan 0.000 0.465 69 K N 1.639 122.078 120.400 0.065 0.000 2.222 69 K HA 0.123 4.443 4.320 -0.000 0.000 0.369 69 K C -1.175 175.441 176.600 0.028 0.000 1.625 69 K CA -0.665 55.672 56.287 0.084 0.000 1.097 69 K CB 0.368 32.896 32.500 0.046 0.000 1.406 69 K HN 0.315 nan 8.250 nan 0.000 0.474 70 R N 2.477 122.996 120.500 0.032 0.000 2.668 70 R HA 0.383 4.723 4.340 -0.000 0.000 0.435 70 R C -1.446 174.543 176.300 -0.518 0.000 1.059 70 R CA -0.115 55.854 56.100 -0.218 0.000 1.073 70 R CB 0.315 30.434 30.300 -0.301 0.000 1.401 70 R HN 0.239 nan 8.270 nan 0.000 0.590 71 F N -0.770 119.195 119.950 0.025 0.000 2.608 71 F HA 0.548 5.075 4.527 -0.000 0.000 0.309 71 F C 0.079 175.889 175.800 0.016 0.000 1.103 71 F CA -0.832 57.166 58.000 -0.004 0.000 0.954 71 F CB 1.881 40.860 39.000 -0.036 0.000 1.267 71 F HN -0.292 nan 8.300 nan 0.000 0.444 72 R N 1.138 121.750 120.500 0.186 0.000 2.670 72 R HA 0.653 4.993 4.340 -0.000 0.000 0.289 72 R C -1.431 174.886 176.300 0.028 0.000 0.965 72 R CA -1.196 54.976 56.100 0.120 0.000 0.899 72 R CB 2.366 32.728 30.300 0.103 0.000 1.173 72 R HN 0.365 nan 8.270 nan 0.000 0.456 73 V N 4.989 124.858 119.914 -0.074 0.000 2.400 73 V HA -0.058 4.062 4.120 -0.000 0.000 0.263 73 V C 1.818 177.807 176.094 -0.176 0.000 1.026 73 V CA 0.442 62.578 62.300 -0.273 0.000 1.077 73 V CB 0.063 31.457 31.823 -0.716 0.000 1.054 73 V HN 0.786 nan 8.190 nan 0.000 0.477 74 L N 5.477 126.635 121.223 -0.108 0.000 1.976 74 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 74 L C 1.340 178.203 176.870 -0.011 0.000 1.071 74 L CA 1.790 56.608 54.840 -0.036 0.000 0.746 74 L CB 0.106 42.149 42.059 -0.026 0.000 0.890 74 L HN 0.853 nan 8.230 nan 0.000 0.432 75 R N -1.902 118.572 120.500 -0.043 0.000 2.752 75 R HA 0.327 4.667 4.340 -0.000 0.000 0.277 75 R C -1.607 174.737 176.300 0.074 0.000 1.024 75 R CA -0.899 55.241 56.100 0.066 0.000 0.866 75 R CB 0.937 31.274 30.300 0.061 0.000 1.278 75 R HN 0.023 nan 8.270 nan 0.000 0.473 76 L N 2.040 123.382 121.223 0.198 0.000 2.289 76 L HA 0.363 4.703 4.340 -0.000 0.000 0.285 76 L C -0.003 176.913 176.870 0.077 0.000 1.049 76 L CA -0.516 54.430 54.840 0.178 0.000 0.804 76 L CB 1.789 43.985 42.059 0.228 0.000 1.195 76 L HN 0.670 nan 8.230 nan 0.000 0.428 77 V N 3.431 123.372 119.914 0.045 0.000 2.672 77 V HA 0.103 4.223 4.120 -0.000 0.000 0.242 77 V C -0.026 176.081 176.094 0.022 0.000 1.059 77 V CA 0.777 63.090 62.300 0.022 0.000 1.081 77 V CB -0.071 31.754 31.823 0.004 0.000 0.752 77 V HN 0.921 nan 8.190 nan 0.000 0.472 78 E N -0.948 119.268 120.200 0.027 0.000 2.397 78 E HA 0.403 4.753 4.350 -0.000 0.000 0.293 78 E C -0.778 175.839 176.600 0.027 0.000 0.930 78 E CA -0.253 56.160 56.400 0.021 0.000 0.793 78 E CB 1.353 31.061 29.700 0.013 0.000 1.259 78 E HN -0.026 nan 8.360 nan 0.000 0.406 79 S N 2.280 117.995 115.700 0.024 0.000 2.634 79 S HA 0.592 5.062 4.470 -0.000 0.000 0.261 79 S C 0.738 175.349 174.600 0.018 0.000 1.271 79 S CA 0.522 58.736 58.200 0.024 0.000 0.985 79 S CB 0.336 63.545 63.200 0.014 0.000 0.968 79 S HN 1.325 nan 8.310 nan 0.000 0.568 80 G N 1.618 110.428 108.800 0.018 0.000 2.870 80 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.343 80 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.343 80 G C -0.204 174.703 174.900 0.013 0.000 0.114 80 G CA 0.821 45.929 45.100 0.014 0.000 1.244 80 G HN 1.259 nan 8.290 nan 0.000 0.569 81 R N 1.393 121.902 120.500 0.014 0.000 2.446 81 R HA 0.066 4.406 4.340 -0.000 0.000 0.194 81 R C 0.695 177.005 176.300 0.016 0.000 1.204 81 R CA -0.729 55.378 56.100 0.013 0.000 0.763 81 R CB -0.918 29.389 30.300 0.011 0.000 1.430 81 R HN 0.307 nan 8.270 nan 0.000 0.339 82 M N 1.155 120.765 119.600 0.017 0.000 2.549 82 M HA -0.091 4.389 4.480 -0.000 0.000 0.260 82 M C 1.377 177.691 176.300 0.024 0.000 1.076 82 M CA 1.355 56.668 55.300 0.022 0.000 1.090 82 M CB -0.810 31.802 32.600 0.021 0.000 1.418 82 M HN 0.647 nan 8.290 nan 0.000 0.486 83 D N 0.785 121.196 120.400 0.019 0.000 2.228 83 D HA -0.210 4.430 4.640 -0.000 0.000 0.203 83 D C 1.891 178.206 176.300 0.024 0.000 0.988 83 D CA 1.252 55.263 54.000 0.018 0.000 0.864 83 D CB -0.548 40.260 40.800 0.014 0.000 0.928 83 D HN 0.388 nan 8.370 nan 0.000 0.469 84 L N 0.162 121.401 121.223 0.027 0.000 2.145 84 L HA -0.059 4.281 4.340 -0.000 0.000 0.201 84 L C 2.901 179.807 176.870 0.060 0.000 1.075 84 L CA 0.289 55.150 54.840 0.034 0.000 0.773 84 L CB -0.243 41.828 42.059 0.019 0.000 0.936 84 L HN -0.100 nan 8.230 nan 0.000 0.451 85 V N -0.016 119.933 119.914 0.058 0.000 2.380 85 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 85 V C 2.570 178.737 176.094 0.121 0.000 1.063 85 V CA 1.612 63.972 62.300 0.100 0.000 1.055 85 V CB -0.542 31.324 31.823 0.072 0.000 0.657 85 V HN 0.426 nan 8.190 nan 0.000 0.455 86 E N 0.515 120.755 120.200 0.065 0.000 2.033 86 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 86 E C 2.211 178.828 176.600 0.029 0.000 1.011 86 E CA 1.547 57.969 56.400 0.037 0.000 0.815 86 E CB -0.412 29.302 29.700 0.022 0.000 0.755 86 E HN 0.610 nan 8.360 nan 0.000 0.451 87 K N -0.096 120.330 120.400 0.042 0.000 2.015 87 K HA -0.243 4.077 4.320 -0.000 0.000 0.216 87 K C 2.291 178.909 176.600 0.029 0.000 1.052 87 K CA 1.901 58.208 56.287 0.034 0.000 0.937 87 K CB -0.627 31.903 32.500 0.050 0.000 0.719 87 K HN 0.127 nan 8.250 nan 0.000 0.446 88 Y N 1.842 122.117 120.300 -0.041 0.000 2.102 88 Y HA -0.268 4.282 4.550 -0.000 0.000 0.280 88 Y C 1.860 177.706 175.900 -0.091 0.000 1.178 88 Y CA 1.601 59.663 58.100 -0.064 0.000 1.146 88 Y CB -0.400 38.031 38.460 -0.048 0.000 0.968 88 Y HN 0.001 nan 8.280 nan 0.000 0.504 89 L N -0.560 120.532 121.223 -0.218 0.000 2.027 89 L HA -0.215 4.125 4.340 -0.000 0.000 0.206 89 L C 2.549 179.266 176.870 -0.254 0.000 1.074 89 L CA 1.456 56.119 54.840 -0.295 0.000 0.745 89 L CB -0.585 41.424 42.059 -0.084 0.000 0.898 89 L HN 0.251 nan 8.230 nan 0.000 0.433 90 I N -0.474 120.008 120.570 -0.147 0.000 2.264 90 I HA -0.327 3.843 4.170 -0.000 0.000 0.248 90 I C 2.845 178.876 176.117 -0.143 0.000 1.111 90 I CA 1.250 62.486 61.300 -0.107 0.000 1.382 90 I CB -0.298 37.670 38.000 -0.053 0.000 1.060 90 I HN 0.259 nan 8.210 nan 0.000 0.418 91 R N 0.663 121.041 120.500 -0.204 0.000 2.092 91 R HA -0.146 4.194 4.340 -0.000 0.000 0.231 91 R C 2.492 178.493 176.300 -0.498 0.000 1.119 91 R CA 1.028 56.987 56.100 -0.236 0.000 0.970 91 R CB -0.136 30.038 30.300 -0.210 0.000 0.864 91 R HN 0.240 nan 8.270 nan 0.000 0.440 92 R N 0.385 120.508 120.500 -0.628 0.000 2.115 92 R HA -0.156 4.184 4.340 -0.000 0.000 0.230 92 R C 2.046 178.138 176.300 -0.346 0.000 1.111 92 R CA 1.584 57.253 56.100 -0.718 0.000 0.976 92 R CB -0.049 29.872 30.300 -0.632 0.000 0.870 92 R HN 0.301 nan 8.270 nan 0.000 0.445 93 Q N 0.071 119.742 119.800 -0.214 0.000 2.119 93 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 93 Q C 1.468 177.471 176.000 0.005 0.000 0.972 93 Q CA 1.505 57.259 55.803 -0.082 0.000 0.847 93 Q CB 0.121 28.816 28.738 -0.072 0.000 0.903 93 Q HN 0.371 nan 8.270 nan 0.000 0.433 94 N N -0.525 118.201 118.700 0.044 0.000 2.244 94 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 94 N C 1.289 176.934 175.510 0.226 0.000 1.016 94 N CA 0.947 54.072 53.050 0.124 0.000 0.866 94 N CB -0.269 38.305 38.487 0.144 0.000 0.980 94 N HN 0.327 nan 8.380 nan 0.000 0.430 95 Y N 1.548 121.822 120.300 -0.043 0.000 2.207 95 Y HA -0.077 4.473 4.550 -0.000 0.000 0.287 95 Y C 2.203 178.085 175.900 -0.029 0.000 1.156 95 Y CA 0.539 58.618 58.100 -0.035 0.000 1.182 95 Y CB -0.857 37.577 38.460 -0.044 0.000 0.979 95 Y HN 0.129 nan 8.280 nan 0.000 0.521 96 Q N 1.335 121.221 119.800 0.144 0.000 2.633 96 Q HA -0.088 4.252 4.340 -0.000 0.000 0.214 96 Q C 0.141 176.166 176.000 0.043 0.000 0.951 96 Q CA 1.028 56.870 55.803 0.066 0.000 1.017 96 Q CB -0.243 28.515 28.738 0.033 0.000 1.014 96 Q HN 0.695 nan 8.270 nan 0.000 0.591 97 S N -1.820 113.905 115.700 0.043 0.000 4.310 97 S HA 0.086 4.556 4.470 -0.000 0.000 0.230 97 S C -0.015 174.581 174.600 -0.006 0.000 1.101 97 S CA -0.023 58.187 58.200 0.016 0.000 1.153 97 S CB -0.607 62.604 63.200 0.018 0.000 1.962 97 S HN 0.326 nan 8.310 nan 0.000 0.593 98 L N 1.459 122.674 121.223 -0.012 0.000 4.328 98 L HA -0.130 4.210 4.340 -0.000 0.000 0.496 98 L C 0.616 177.459 176.870 -0.045 0.000 1.047 98 L CA 0.871 55.691 54.840 -0.034 0.000 0.733 98 L CB -3.143 38.883 42.059 -0.055 0.000 1.714 98 L HN 0.894 nan 8.230 nan 0.000 0.812 99 S N -2.380 113.303 115.700 -0.029 0.000 3.730 99 S HA 0.330 4.800 4.470 -0.000 0.000 0.218 99 S C 1.246 175.835 174.600 -0.019 0.000 1.053 99 S CA 0.062 58.245 58.200 -0.028 0.000 0.878 99 S CB 0.424 63.611 63.200 -0.023 0.000 1.064 99 S HN 0.405 nan 8.310 nan 0.000 0.583 100 K N -0.476 119.916 120.400 -0.013 0.000 2.529 100 K HA 0.415 4.735 4.320 -0.000 0.000 0.215 100 K C 1.351 177.947 176.600 -0.007 0.000 1.286 100 K CA -0.310 55.972 56.287 -0.009 0.000 0.997 100 K CB 0.817 33.313 32.500 -0.007 0.000 1.063 100 K HN 0.053 nan 8.250 nan 0.000 0.590 101 R N 0.143 120.639 120.500 -0.006 0.000 1.850 101 R HA 0.365 4.705 4.340 -0.000 0.000 0.152 101 R C 0.288 176.585 176.300 -0.004 0.000 2.001 101 R CA 0.910 57.007 56.100 -0.004 0.000 1.578 101 R CB 0.236 30.535 30.300 -0.001 0.000 1.261 101 R HN 0.168 nan 8.270 nan 0.000 0.478 102 G N -0.551 108.247 108.800 -0.003 0.000 2.301 102 G HA2 0.244 4.204 3.960 -0.000 0.000 0.290 102 G HA3 0.244 4.204 3.960 -0.000 0.000 0.290 102 G C -0.715 174.187 174.900 0.004 0.000 1.669 102 G CA -0.485 44.613 45.100 -0.003 0.000 0.945 102 G HN 0.461 nan 8.290 nan 0.000 0.710 103 G N 1.719 110.523 108.800 0.007 0.000 2.358 103 G HA2 0.478 4.438 3.960 -0.000 0.000 0.273 103 G HA3 0.478 4.438 3.960 -0.000 0.000 0.273 103 G C 0.894 175.802 174.900 0.013 0.000 1.215 103 G CA -0.076 45.035 45.100 0.018 0.000 0.910 103 G HN 0.622 nan 8.290 nan 0.000 0.467 104 K N 1.039 121.446 120.400 0.011 0.000 2.608 104 K HA 0.134 4.454 4.320 -0.000 0.000 0.281 104 K C 0.946 177.550 176.600 0.007 0.000 0.670 104 K CA 1.364 57.656 56.287 0.007 0.000 0.845 104 K CB -0.385 32.118 32.500 0.005 0.000 0.275 104 K HN 1.181 nan 8.250 nan 0.000 1.060 105 A N 0.000 122.823 122.820 0.005 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.039 52.037 0.004 0.000 0.836 105 A CB 0.000 19.002 19.000 0.003 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486