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 2ap6_1_D DATA FIRST_RESID 2 DATA SEQUENCE FYEIRTYRLK NGAIPAYLKV VEDEGIEIQK SHLGELVGYF FSEIGPINEI DATA SEQUENCE VHIWAFSSLD DRAERRARLX ADPRWLSFLP KIRDLIEVAE NKIXKPARFS DATA SEQUENCE PL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.689 175.800 -0.185 0.000 0.967 2 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 2 F CB 0.000 39.054 39.000 0.091 0.000 1.145 3 Y N 1.377 121.838 120.300 0.269 0.000 2.328 3 Y HA 0.430 4.981 4.550 0.002 0.000 0.336 3 Y C -0.240 175.795 175.900 0.223 0.000 0.960 3 Y CA -0.972 57.242 58.100 0.190 0.000 1.134 3 Y CB 1.973 40.480 38.460 0.078 0.000 1.166 3 Y HN 0.497 nan 8.280 nan 0.000 0.464 4 E N 4.623 125.038 120.200 0.359 0.000 2.156 4 E HA 0.526 4.877 4.350 0.002 0.000 0.279 4 E C -1.365 175.363 176.600 0.213 0.000 0.965 4 E CA -0.420 56.160 56.400 0.300 0.000 0.789 4 E CB 0.756 30.687 29.700 0.385 0.000 1.098 4 E HN 0.649 nan 8.360 nan 0.000 0.397 5 I N 5.239 125.881 120.570 0.120 0.000 2.355 5 I HA 0.367 4.538 4.170 0.002 0.000 0.288 5 I C -0.078 176.004 176.117 -0.059 0.000 0.999 5 I CA -0.716 60.600 61.300 0.025 0.000 1.163 5 I CB 1.343 39.367 38.000 0.040 0.000 1.316 5 I HN 0.411 nan 8.210 nan 0.000 0.454 6 R N 4.248 124.603 120.500 -0.242 0.000 2.338 6 R HA 0.595 4.936 4.340 0.002 0.000 0.317 6 R C -0.857 175.197 176.300 -0.410 0.000 0.968 6 R CA -0.576 55.319 56.100 -0.340 0.000 0.849 6 R CB 2.021 31.976 30.300 -0.575 0.000 1.128 6 R HN 0.448 nan 8.270 nan 0.000 0.448 7 T N 3.443 117.867 114.554 -0.217 0.000 2.809 7 T HA 0.436 4.787 4.350 0.002 0.000 0.284 7 T C -1.174 173.555 174.700 0.048 0.000 0.992 7 T CA -0.580 61.441 62.100 -0.130 0.000 0.957 7 T CB 0.532 69.394 68.868 -0.011 0.000 0.942 7 T HN 0.255 nan 8.240 nan 0.000 0.439 8 Y N 1.169 121.515 120.300 0.077 0.000 2.468 8 Y HA 0.633 5.184 4.550 0.001 0.000 0.342 8 Y C 0.415 176.320 175.900 0.009 0.000 1.021 8 Y CA -1.901 56.226 58.100 0.046 0.000 1.079 8 Y CB 1.293 39.775 38.460 0.037 0.000 1.226 8 Y HN 0.419 nan 8.280 nan 0.000 0.460 9 R N 3.211 123.817 120.500 0.177 0.000 2.310 9 R HA 0.615 4.956 4.340 0.002 0.000 0.324 9 R C -1.416 174.917 176.300 0.054 0.000 0.955 9 R CA -0.344 55.810 56.100 0.090 0.000 0.830 9 R CB 0.546 30.887 30.300 0.069 0.000 1.154 9 R HN 0.795 nan 8.270 nan 0.000 0.458 10 L N 2.438 123.675 121.223 0.023 0.000 2.431 10 L HA 0.403 4.744 4.340 0.002 0.000 0.260 10 L C 0.635 177.512 176.870 0.012 0.000 1.098 10 L CA -0.974 53.863 54.840 -0.004 0.000 0.800 10 L CB 0.587 42.618 42.059 -0.045 0.000 1.210 10 L HN 0.427 nan 8.230 nan 0.000 0.465 11 K N 1.963 122.370 120.400 0.012 0.000 2.436 11 K HA -0.068 4.253 4.320 0.002 0.000 0.275 11 K C -0.293 176.319 176.600 0.020 0.000 0.999 11 K CA -0.001 56.295 56.287 0.015 0.000 0.980 11 K CB 0.383 32.891 32.500 0.013 0.000 0.919 11 K HN 0.563 nan 8.250 nan 0.000 0.484 12 N N 2.027 120.740 118.700 0.021 0.000 2.374 12 N HA -0.026 4.715 4.740 0.002 0.000 0.269 12 N C 0.652 176.177 175.510 0.025 0.000 1.310 12 N CA 1.754 54.818 53.050 0.024 0.000 0.877 12 N CB -0.067 38.433 38.487 0.022 0.000 1.096 12 N HN 0.741 nan 8.380 nan 0.000 0.484 13 G N 1.899 110.717 108.800 0.031 0.000 2.175 13 G HA2 -0.235 3.726 3.960 0.002 0.000 0.244 13 G HA3 -0.235 3.726 3.960 0.002 0.000 0.244 13 G C 0.722 175.642 174.900 0.032 0.000 0.982 13 G CA 0.350 45.468 45.100 0.030 0.000 0.641 13 G HN 0.930 nan 8.290 nan 0.000 0.527 14 A N -0.130 122.713 122.820 0.038 0.000 2.218 14 A HA 0.586 4.907 4.320 0.002 0.000 0.209 14 A C 2.169 179.804 177.584 0.086 0.000 1.168 14 A CA 1.097 53.168 52.037 0.056 0.000 0.804 14 A CB -0.225 18.810 19.000 0.059 0.000 0.834 14 A HN 0.610 nan 8.150 nan 0.000 0.482 15 I N 0.400 121.005 120.570 0.058 0.000 2.151 15 I HA -0.208 3.963 4.170 0.002 0.000 0.243 15 I C -0.536 175.611 176.117 0.050 0.000 1.080 15 I CA 1.594 62.931 61.300 0.062 0.000 1.339 15 I CB -1.053 36.964 38.000 0.029 0.000 1.039 15 I HN 0.210 nan 8.210 nan 0.000 0.409 16 P HA -0.188 nan 4.420 nan 0.000 0.215 16 P C 1.503 178.809 177.300 0.010 0.000 1.157 16 P CA 1.952 65.031 63.100 -0.035 0.000 0.868 16 P CB -0.035 31.648 31.700 -0.028 0.000 0.788 17 A N -1.421 121.425 122.820 0.042 0.000 1.902 17 A HA -0.243 4.078 4.320 0.002 0.000 0.217 17 A C 2.321 179.948 177.584 0.071 0.000 1.181 17 A CA 1.630 53.693 52.037 0.044 0.000 0.623 17 A CB -1.960 17.067 19.000 0.044 0.000 0.818 17 A HN 0.179 nan 8.150 nan 0.000 0.443 18 Y N 0.558 120.861 120.300 0.006 0.000 2.097 18 Y HA -0.205 4.346 4.550 0.002 0.000 0.282 18 Y C 1.984 177.912 175.900 0.047 0.000 1.152 18 Y CA 2.097 60.222 58.100 0.042 0.000 1.136 18 Y CB -0.354 38.153 38.460 0.078 0.000 0.975 18 Y HN 0.207 nan 8.280 nan 0.000 0.498 19 L N 0.373 121.698 121.223 0.170 0.000 2.131 19 L HA -0.217 4.124 4.340 0.002 0.000 0.210 19 L C 2.641 179.462 176.870 -0.081 0.000 1.092 19 L CA 1.663 56.513 54.840 0.017 0.000 0.759 19 L CB -0.542 41.502 42.059 -0.025 0.000 0.903 19 L HN 0.231 nan 8.230 nan 0.000 0.435 20 K N 0.004 120.373 120.400 -0.051 0.000 2.031 20 K HA -0.158 4.163 4.320 0.002 0.000 0.205 20 K C 2.090 178.663 176.600 -0.045 0.000 1.049 20 K CA 1.306 57.564 56.287 -0.049 0.000 0.939 20 K CB -0.066 32.417 32.500 -0.028 0.000 0.717 20 K HN 0.107 nan 8.250 nan 0.000 0.438 21 V N 0.873 120.768 119.914 -0.031 0.000 2.515 21 V HA -0.154 3.967 4.120 0.002 0.000 0.250 21 V C 2.039 178.181 176.094 0.080 0.000 1.058 21 V CA 1.268 63.589 62.300 0.036 0.000 1.064 21 V CB 0.164 32.015 31.823 0.046 0.000 0.675 21 V HN 0.177 nan 8.190 nan 0.000 0.461 22 V N 0.156 120.039 119.914 -0.052 0.000 2.307 22 V HA -0.242 3.879 4.120 0.002 0.000 0.245 22 V C 2.418 178.402 176.094 -0.184 0.000 1.045 22 V CA 2.426 64.653 62.300 -0.122 0.000 1.024 22 V CB -0.595 31.054 31.823 -0.290 0.000 0.651 22 V HN 0.746 nan 8.190 nan 0.000 0.449 23 E N 0.086 120.189 120.200 -0.163 0.000 2.058 23 E HA -0.280 4.071 4.350 0.002 0.000 0.194 23 E C 1.783 178.321 176.600 -0.103 0.000 0.997 23 E CA 1.813 58.131 56.400 -0.138 0.000 0.801 23 E CB -0.100 29.534 29.700 -0.111 0.000 0.746 23 E HN 0.589 nan 8.360 nan 0.000 0.450 24 D N -0.171 120.184 120.400 -0.076 0.000 2.183 24 D HA -0.083 4.558 4.640 0.002 0.000 0.203 24 D C 1.061 177.322 176.300 -0.064 0.000 0.969 24 D CA 1.102 55.071 54.000 -0.052 0.000 0.842 24 D CB 0.155 40.941 40.800 -0.023 0.000 0.957 24 D HN 0.400 nan 8.370 nan 0.000 0.484 25 E N -1.414 118.721 120.200 -0.108 0.000 2.639 25 E HA 0.225 4.576 4.350 0.002 0.000 0.225 25 E C 1.431 177.713 176.600 -0.529 0.000 0.921 25 E CA 0.122 56.421 56.400 -0.168 0.000 1.184 25 E CB 1.384 31.102 29.700 0.029 0.000 1.160 25 E HN 0.137 nan 8.360 nan 0.000 0.547 26 G N 1.014 109.337 108.800 -0.794 0.000 2.834 26 G HA2 -0.024 3.937 3.960 0.002 0.000 0.198 26 G HA3 -0.024 3.937 3.960 0.002 0.000 0.198 26 G C 1.367 176.130 174.900 -0.229 0.000 1.070 26 G CA -0.165 44.302 45.100 -1.055 0.000 0.771 26 G HN 0.053 nan 8.290 nan 0.000 0.601 27 I N 1.555 122.035 120.570 -0.150 0.000 2.208 27 I HA -0.104 4.067 4.170 0.002 0.000 0.245 27 I C 2.407 178.552 176.117 0.048 0.000 1.097 27 I CA 1.405 62.715 61.300 0.016 0.000 1.363 27 I CB 0.064 38.026 38.000 -0.063 0.000 1.051 27 I HN 0.037 nan 8.210 nan 0.000 0.413 28 E N 0.293 120.485 120.200 -0.013 0.000 2.047 28 E HA -0.159 4.192 4.350 0.002 0.000 0.191 28 E C 2.382 178.989 176.600 0.013 0.000 0.987 28 E CA 1.501 57.903 56.400 0.002 0.000 0.799 28 E CB -0.445 29.243 29.700 -0.020 0.000 0.752 28 E HN 0.543 nan 8.360 nan 0.000 0.449 29 I N 1.068 121.651 120.570 0.020 0.000 2.163 29 I HA -0.322 3.849 4.170 0.002 0.000 0.243 29 I C 2.820 178.965 176.117 0.047 0.000 1.085 29 I CA 1.365 62.709 61.300 0.073 0.000 1.347 29 I CB -0.270 37.832 38.000 0.171 0.000 1.044 29 I HN 0.146 nan 8.210 nan 0.000 0.408 30 Q N 1.402 121.168 119.800 -0.057 0.000 2.084 30 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 30 Q C 2.130 178.073 176.000 -0.094 0.000 0.978 30 Q CA 1.662 57.304 55.803 -0.269 0.000 0.844 30 Q CB 0.083 28.699 28.738 -0.202 0.000 0.898 30 Q HN 0.411 nan 8.270 nan 0.000 0.426 31 K N 0.113 120.582 120.400 0.115 0.000 2.148 31 K HA -0.082 4.239 4.320 0.002 0.000 0.204 31 K C 2.220 178.860 176.600 0.068 0.000 1.050 31 K CA 1.310 57.727 56.287 0.218 0.000 0.942 31 K CB -0.017 32.610 32.500 0.213 0.000 0.724 31 K HN 0.281 nan 8.250 nan 0.000 0.446 32 S N 0.231 115.914 115.700 -0.028 0.000 2.474 32 S HA -0.122 4.349 4.470 0.002 0.000 0.235 32 S C 1.607 176.060 174.600 -0.246 0.000 0.997 32 S CA 0.734 58.850 58.200 -0.140 0.000 0.949 32 S CB -0.292 62.783 63.200 -0.209 0.000 0.766 32 S HN 0.313 nan 8.310 nan 0.000 0.517 33 H N 0.836 119.849 119.070 -0.095 0.000 2.393 33 H HA 0.349 4.906 4.556 0.002 0.000 0.307 33 H C 2.046 177.324 175.328 -0.083 0.000 1.038 33 H CA 1.000 56.976 56.048 -0.119 0.000 1.351 33 H CB -0.179 29.447 29.762 -0.226 0.000 1.464 33 H HN 0.330 nan 8.280 nan 0.000 0.575 34 L N -0.067 121.157 121.223 0.001 0.000 2.291 34 L HA 0.019 4.360 4.340 0.002 0.000 0.214 34 L C 1.790 178.720 176.870 0.101 0.000 1.120 34 L CA 0.939 55.792 54.840 0.022 0.000 0.799 34 L CB -0.248 41.570 42.059 -0.401 0.000 0.925 34 L HN 0.495 nan 8.230 nan 0.000 0.446 35 G N 0.396 109.260 108.800 0.107 0.000 3.597 35 G HA2 -0.235 3.726 3.960 0.002 0.000 0.256 35 G HA3 -0.235 3.726 3.960 0.002 0.000 0.256 35 G C -0.088 174.871 174.900 0.098 0.000 1.792 35 G CA -0.316 44.827 45.100 0.073 0.000 1.219 35 G HN 0.360 nan 8.290 nan 0.000 0.577 36 E N 0.983 121.202 120.200 0.032 0.000 2.092 36 E HA 0.551 4.902 4.350 0.002 0.000 0.271 36 E C -0.681 175.865 176.600 -0.092 0.000 0.919 36 E CA -0.711 55.674 56.400 -0.024 0.000 0.760 36 E CB 2.247 31.889 29.700 -0.097 0.000 1.106 36 E HN 0.481 nan 8.360 nan 0.000 0.408 37 L N 4.367 125.430 121.223 -0.267 0.000 2.319 37 L HA 0.107 4.448 4.340 0.002 0.000 0.280 37 L C 0.288 176.897 176.870 -0.436 0.000 1.099 37 L CA 0.328 54.686 54.840 -0.802 0.000 0.828 37 L CB 1.183 42.729 42.059 -0.856 0.000 1.150 37 L HN 0.466 nan 8.230 nan 0.000 0.442 38 V N 4.193 123.859 119.914 -0.413 0.000 2.685 38 V HA 0.457 4.578 4.120 0.002 0.000 0.244 38 V C 1.043 177.030 176.094 -0.179 0.000 1.054 38 V CA 0.877 63.072 62.300 -0.174 0.000 1.076 38 V CB -0.328 31.490 31.823 -0.009 0.000 0.725 38 V HN 0.960 nan 8.190 nan 0.000 0.467 39 G N -1.752 106.843 108.800 -0.341 0.000 2.616 39 G HA2 0.498 4.459 3.960 0.002 0.000 0.294 39 G HA3 0.498 4.459 3.960 0.002 0.000 0.294 39 G C -2.446 171.954 174.900 -0.833 0.000 1.489 39 G CA -0.352 44.425 45.100 -0.539 0.000 0.836 39 G HN -0.136 nan 8.290 nan 0.000 0.527 40 Y N 1.146 120.766 120.300 -1.132 0.000 2.322 40 Y HA 0.702 5.252 4.550 0.001 0.000 0.324 40 Y C -1.283 174.203 175.900 -0.690 0.000 1.027 40 Y CA -1.417 56.269 58.100 -0.690 0.000 1.179 40 Y CB 1.147 39.432 38.460 -0.292 0.000 1.136 40 Y HN 0.477 nan 8.280 nan 0.000 0.449 41 F N 5.331 125.425 119.950 0.240 0.000 2.593 41 F HA 0.704 5.232 4.527 0.002 0.000 0.320 41 F C -0.818 175.130 175.800 0.247 0.000 1.060 41 F CA -1.600 56.498 58.000 0.162 0.000 0.940 41 F CB 1.360 40.348 39.000 -0.020 0.000 1.268 41 F HN 0.218 nan 8.300 nan 0.000 0.475 42 F N -1.195 118.944 119.950 0.316 0.000 2.577 42 F HA 0.799 5.327 4.527 0.001 0.000 0.318 42 F C -0.121 175.768 175.800 0.147 0.000 1.065 42 F CA -1.713 56.407 58.000 0.200 0.000 0.929 42 F CB 0.697 39.804 39.000 0.178 0.000 1.237 42 F HN 0.515 nan 8.300 nan 0.000 0.468 43 S N 0.214 116.027 115.700 0.189 0.000 2.569 43 S HA 0.315 4.786 4.470 0.002 0.000 0.274 43 S C 0.204 174.828 174.600 0.040 0.000 1.353 43 S CA 0.552 58.793 58.200 0.069 0.000 1.023 43 S CB 1.623 64.878 63.200 0.092 0.000 0.876 43 S HN 0.945 nan 8.310 nan 0.000 0.540 44 E N 0.723 120.916 120.200 -0.011 0.000 3.590 44 E HA 0.356 4.707 4.350 0.002 0.000 0.223 44 E C -0.623 175.978 176.600 0.002 0.000 1.195 44 E CA 0.066 56.463 56.400 -0.006 0.000 1.670 44 E CB 0.223 29.880 29.700 -0.072 0.000 1.578 44 E HN 0.757 nan 8.360 nan 0.000 0.763 45 I N 1.302 121.861 120.570 -0.020 0.000 2.468 45 I HA 0.683 4.854 4.170 0.002 0.000 0.285 45 I C 0.311 176.420 176.117 -0.014 0.000 1.039 45 I CA -0.167 61.126 61.300 -0.013 0.000 1.074 45 I CB 1.574 39.561 38.000 -0.021 0.000 1.228 45 I HN 0.454 nan 8.210 nan 0.000 0.436 46 G N 7.082 115.881 108.800 -0.001 0.000 2.250 46 G HA2 -0.045 3.916 3.960 0.002 0.000 0.189 46 G HA3 -0.045 3.916 3.960 0.002 0.000 0.189 46 G C -2.985 171.922 174.900 0.013 0.000 1.298 46 G CA -0.914 44.186 45.100 0.000 0.000 1.246 46 G HN 0.370 nan 8.290 nan 0.000 0.513 47 P HA 0.493 nan 4.420 nan 0.000 0.267 47 P C -0.075 177.249 177.300 0.040 0.000 1.209 47 P CA 0.084 63.200 63.100 0.028 0.000 0.763 47 P CB 0.426 32.144 31.700 0.029 0.000 0.816 48 I N 2.990 123.585 120.570 0.043 0.000 2.499 48 I HA 0.128 4.299 4.170 0.002 0.000 0.296 48 I C 0.628 176.781 176.117 0.060 0.000 0.992 48 I CA -0.531 60.802 61.300 0.055 0.000 1.297 48 I CB 0.529 38.558 38.000 0.047 0.000 1.410 48 I HN 0.468 nan 8.210 nan 0.000 0.507 49 N N 2.924 121.671 118.700 0.077 0.000 2.780 49 N HA -0.180 4.561 4.740 0.002 0.000 0.248 49 N C -0.329 175.220 175.510 0.066 0.000 1.102 49 N CA 0.728 53.819 53.050 0.068 0.000 0.697 49 N CB -0.943 37.572 38.487 0.046 0.000 1.028 49 N HN 0.707 nan 8.380 nan 0.000 0.554 50 E N 0.344 120.600 120.200 0.093 0.000 2.195 50 E HA 0.540 4.891 4.350 0.002 0.000 0.271 50 E C -0.563 176.109 176.600 0.120 0.000 0.923 50 E CA -0.677 55.777 56.400 0.090 0.000 0.790 50 E CB 1.136 30.882 29.700 0.077 0.000 1.155 50 E HN 0.042 nan 8.360 nan 0.000 0.402 51 I N 3.894 124.514 120.570 0.083 0.000 2.465 51 I HA 0.347 4.518 4.170 0.002 0.000 0.291 51 I C -0.789 175.337 176.117 0.015 0.000 1.014 51 I CA -0.813 60.542 61.300 0.092 0.000 1.093 51 I CB 1.625 39.634 38.000 0.015 0.000 1.267 51 I HN 0.316 nan 8.210 nan 0.000 0.431 52 V N 6.736 126.684 119.914 0.056 0.000 2.482 52 V HA 0.421 4.542 4.120 0.002 0.000 0.295 52 V C -0.812 175.219 176.094 -0.105 0.000 1.026 52 V CA -0.626 61.677 62.300 0.004 0.000 0.856 52 V CB 1.925 33.829 31.823 0.135 0.000 1.001 52 V HN 0.920 nan 8.190 nan 0.000 0.424 53 H N 3.392 122.196 119.070 -0.443 0.000 2.637 53 H HA 0.868 5.425 4.556 0.002 0.000 0.363 53 H C -1.240 173.919 175.328 -0.281 0.000 1.131 53 H CA -1.152 54.529 56.048 -0.612 0.000 1.183 53 H CB 2.100 31.199 29.762 -1.106 0.000 1.637 53 H HN 0.460 nan 8.280 nan 0.000 0.531 54 I N 2.343 122.723 120.570 -0.316 0.000 2.465 54 I HA 0.263 4.434 4.170 0.002 0.000 0.291 54 I C -1.286 174.623 176.117 -0.347 0.000 1.014 54 I CA -0.573 60.629 61.300 -0.162 0.000 1.093 54 I CB 1.346 39.340 38.000 -0.010 0.000 1.267 54 I HN 0.507 nan 8.210 nan 0.000 0.431 55 W N 4.455 125.741 121.300 -0.024 0.000 2.702 55 W HA 0.747 5.408 4.660 0.002 0.000 0.331 55 W C -0.309 175.988 176.519 -0.369 0.000 1.049 55 W CA -0.643 56.590 57.345 -0.187 0.000 1.230 55 W CB 1.899 31.255 29.460 -0.174 0.000 1.408 55 W HN 0.423 nan 8.180 nan 0.000 0.492 56 A N 3.158 125.740 122.820 -0.396 0.000 2.292 56 A HA 0.876 5.197 4.320 0.002 0.000 0.319 56 A C -1.639 175.515 177.584 -0.717 0.000 1.206 56 A CA -0.409 51.260 52.037 -0.612 0.000 0.835 56 A CB 0.274 18.909 19.000 -0.610 0.000 1.164 56 A HN 0.481 nan 8.150 nan 0.000 0.505 57 F N 1.101 121.006 119.950 -0.074 0.000 2.540 57 F HA 0.338 4.866 4.527 0.002 0.000 0.317 57 F C 1.607 177.464 175.800 0.094 0.000 1.104 57 F CA -0.064 57.950 58.000 0.024 0.000 0.913 57 F CB 2.382 41.399 39.000 0.029 0.000 1.170 57 F HN 0.666 nan 8.300 nan 0.000 0.450 58 S N 0.463 116.314 115.700 0.251 0.000 2.368 58 S HA -0.019 4.452 4.470 0.002 0.000 0.225 58 S C 0.584 175.389 174.600 0.341 0.000 1.030 58 S CA 0.945 59.268 58.200 0.205 0.000 0.999 58 S CB -0.389 62.887 63.200 0.126 0.000 0.844 58 S HN 0.672 nan 8.310 nan 0.000 0.459 59 S N -0.761 115.105 115.700 0.277 0.000 2.607 59 S HA 0.606 5.077 4.470 0.002 0.000 0.273 59 S C 0.257 174.744 174.600 -0.188 0.000 1.148 59 S CA -0.964 57.318 58.200 0.136 0.000 0.833 59 S CB 0.862 64.111 63.200 0.082 0.000 1.130 59 S HN 0.150 nan 8.310 nan 0.000 0.470 60 L N 0.493 121.395 121.223 -0.536 0.000 2.291 60 L HA 0.041 4.382 4.340 0.002 0.000 0.214 60 L C 1.376 178.054 176.870 -0.321 0.000 1.120 60 L CA 0.935 55.459 54.840 -0.526 0.000 0.799 60 L CB -0.477 41.208 42.059 -0.624 0.000 0.925 60 L HN 0.679 nan 8.230 nan 0.000 0.446 61 D N -0.269 120.002 120.400 -0.215 0.000 2.234 61 D HA -0.160 4.481 4.640 0.002 0.000 0.205 61 D C 1.680 177.901 176.300 -0.132 0.000 0.962 61 D CA 0.950 54.860 54.000 -0.150 0.000 0.855 61 D CB 0.106 40.849 40.800 -0.094 0.000 0.951 61 D HN 0.277 nan 8.370 nan 0.000 0.500 62 D N 0.387 120.723 120.400 -0.107 0.000 2.149 62 D HA -0.106 4.535 4.640 0.002 0.000 0.201 62 D C 2.040 178.258 176.300 -0.135 0.000 0.972 62 D CA 0.686 54.654 54.000 -0.052 0.000 0.835 62 D CB 0.221 41.047 40.800 0.043 0.000 0.966 62 D HN -0.011 nan 8.370 nan 0.000 0.476 63 R N 0.095 120.395 120.500 -0.334 0.000 2.073 63 R HA -0.123 4.218 4.340 0.002 0.000 0.234 63 R C 2.157 178.146 176.300 -0.517 0.000 1.134 63 R CA 1.563 57.161 56.100 -0.836 0.000 0.952 63 R CB -0.418 29.182 30.300 -1.166 0.000 0.850 63 R HN 0.175 nan 8.270 nan 0.000 0.433 64 A N 0.929 123.540 122.820 -0.349 0.000 1.908 64 A HA -0.222 4.099 4.320 0.002 0.000 0.218 64 A C 2.065 179.543 177.584 -0.176 0.000 1.181 64 A CA 1.738 53.633 52.037 -0.237 0.000 0.627 64 A CB -0.622 18.270 19.000 -0.181 0.000 0.818 64 A HN 0.582 nan 8.150 nan 0.000 0.445 65 E N -0.675 119.439 120.200 -0.144 0.000 2.051 65 E HA -0.195 4.156 4.350 0.002 0.000 0.192 65 E C 2.409 178.961 176.600 -0.079 0.000 0.991 65 E CA 1.122 57.468 56.400 -0.089 0.000 0.799 65 E CB -0.095 29.571 29.700 -0.056 0.000 0.748 65 E HN 0.573 nan 8.360 nan 0.000 0.449 66 R N 0.029 120.480 120.500 -0.082 0.000 2.081 66 R HA -0.067 4.274 4.340 0.002 0.000 0.235 66 R C 2.458 178.686 176.300 -0.121 0.000 1.131 66 R CA 1.195 57.271 56.100 -0.039 0.000 0.960 66 R CB -0.134 30.201 30.300 0.059 0.000 0.856 66 R HN 0.064 nan 8.270 nan 0.000 0.436 67 R N 0.010 120.393 120.500 -0.194 0.000 2.148 67 R HA -0.009 4.332 4.340 0.002 0.000 0.227 67 R C 2.191 178.376 176.300 -0.191 0.000 1.103 67 R CA 1.038 57.002 56.100 -0.228 0.000 0.983 67 R CB -0.155 30.003 30.300 -0.236 0.000 0.874 67 R HN 0.201 nan 8.270 nan 0.000 0.451 68 A N 1.230 123.962 122.820 -0.146 0.000 1.897 68 A HA -0.116 4.205 4.320 0.002 0.000 0.215 68 A C 2.036 179.550 177.584 -0.116 0.000 1.181 68 A CA 0.921 52.893 52.037 -0.107 0.000 0.620 68 A CB -0.201 18.750 19.000 -0.081 0.000 0.821 68 A HN 0.178 nan 8.150 nan 0.000 0.443 69 R N -1.258 119.168 120.500 -0.124 0.000 2.090 69 R HA 0.046 4.387 4.340 0.002 0.000 0.228 69 R C 1.007 177.068 176.300 -0.397 0.000 1.110 69 R CA 0.443 56.471 56.100 -0.120 0.000 0.973 69 R CB -0.625 29.696 30.300 0.035 0.000 0.869 69 R HN 0.487 nan 8.270 nan 0.000 0.440 73 D N 2.478 122.871 120.400 -0.012 0.000 2.389 73 D HA 0.143 4.784 4.640 0.002 0.000 0.263 73 D C -1.097 175.289 176.300 0.143 0.000 1.255 73 D CA -0.793 53.248 54.000 0.068 0.000 0.914 73 D CB 1.263 42.084 40.800 0.035 0.000 1.116 73 D HN 0.254 nan 8.370 nan 0.000 0.502 74 P HA -0.128 nan 4.420 nan 0.000 0.222 74 P C 1.016 178.387 177.300 0.118 0.000 1.147 74 P CA 0.759 63.917 63.100 0.097 0.000 0.790 74 P CB 0.396 32.136 31.700 0.066 0.000 0.780 75 R N -1.423 119.170 120.500 0.155 0.000 2.119 75 R HA -0.034 4.307 4.340 0.002 0.000 0.222 75 R C 2.440 178.891 176.300 0.251 0.000 1.088 75 R CA 0.978 57.179 56.100 0.168 0.000 0.984 75 R CB -0.663 29.734 30.300 0.162 0.000 0.884 75 R HN 0.346 nan 8.270 nan 0.000 0.447 76 W N 1.506 122.849 121.300 0.071 0.000 2.409 76 W HA -0.085 4.576 4.660 0.002 0.000 0.299 76 W C 1.254 177.853 176.519 0.133 0.000 1.203 76 W CA 0.926 58.336 57.345 0.108 0.000 1.298 76 W CB 0.055 29.524 29.460 0.016 0.000 1.127 76 W HN 0.044 nan 8.180 nan 0.000 0.528 77 L N 0.620 121.907 121.223 0.108 0.000 2.141 77 L HA -0.202 4.139 4.340 0.002 0.000 0.209 77 L C 2.448 179.278 176.870 -0.067 0.000 1.094 77 L CA 1.239 56.063 54.840 -0.026 0.000 0.763 77 L CB -0.987 41.093 42.059 0.035 0.000 0.908 77 L HN -0.171 nan 8.230 nan 0.000 0.437 78 S N -0.439 115.261 115.700 -0.000 0.000 2.436 78 S HA -0.092 4.379 4.470 0.002 0.000 0.228 78 S C 1.650 176.233 174.600 -0.027 0.000 1.014 78 S CA 0.785 58.981 58.200 -0.007 0.000 0.950 78 S CB -0.176 63.047 63.200 0.039 0.000 0.784 78 S HN 0.403 nan 8.310 nan 0.000 0.504 79 F N 2.542 122.373 119.950 -0.198 0.000 2.179 79 F HA 0.176 4.704 4.527 0.002 0.000 0.292 79 F C 1.642 177.223 175.800 -0.365 0.000 1.089 79 F CA 0.637 58.478 58.000 -0.264 0.000 1.295 79 F CB -0.584 38.241 39.000 -0.293 0.000 1.041 79 F HN 0.016 nan 8.300 nan 0.000 0.487 80 L N 0.850 121.616 121.223 -0.761 0.000 2.054 80 L HA -0.256 4.085 4.340 0.002 0.000 0.220 80 L C -0.471 176.037 176.870 -0.603 0.000 1.081 80 L CA 2.027 56.386 54.840 -0.802 0.000 0.780 80 L CB -2.363 39.363 42.059 -0.555 0.000 0.893 80 L HN 0.166 nan 8.230 nan 0.000 0.438 81 P HA -0.166 nan 4.420 nan 0.000 0.223 81 P C 1.062 178.178 177.300 -0.308 0.000 1.144 81 P CA 1.294 64.222 63.100 -0.287 0.000 0.783 81 P CB -0.019 31.564 31.700 -0.195 0.000 0.771 82 K N -0.622 119.504 120.400 -0.457 0.000 2.432 82 K HA 0.078 4.399 4.320 0.002 0.000 0.196 82 K C 1.634 178.011 176.600 -0.370 0.000 1.038 82 K CA 0.894 56.946 56.287 -0.392 0.000 0.986 82 K CB -0.101 32.151 32.500 -0.413 0.000 0.782 82 K HN 0.338 nan 8.250 nan 0.000 0.485 83 I N -4.101 116.200 120.570 -0.448 0.000 4.557 83 I HA 0.179 4.350 4.170 0.002 0.000 0.333 83 I C 1.862 177.893 176.117 -0.143 0.000 1.332 83 I CA -0.419 60.746 61.300 -0.226 0.000 1.240 83 I CB 0.200 38.064 38.000 -0.227 0.000 1.312 83 I HN -0.181 nan 8.210 nan 0.000 0.457 84 R N 1.929 122.298 120.500 -0.218 0.000 2.127 84 R HA -0.148 4.193 4.340 0.002 0.000 0.238 84 R C 0.918 177.155 176.300 -0.105 0.000 1.134 84 R CA 2.311 58.312 56.100 -0.164 0.000 0.975 84 R CB -0.054 30.140 30.300 -0.177 0.000 0.865 84 R HN 0.425 nan 8.270 nan 0.000 0.447 85 D N -0.412 119.935 120.400 -0.088 0.000 2.369 85 D HA 0.025 4.666 4.640 0.002 0.000 0.211 85 D C 1.401 177.684 176.300 -0.029 0.000 1.077 85 D CA 0.223 54.190 54.000 -0.056 0.000 0.842 85 D CB 0.464 41.231 40.800 -0.055 0.000 0.947 85 D HN 0.306 nan 8.370 nan 0.000 0.509 86 L N 0.170 121.387 121.223 -0.009 0.000 2.375 86 L HA 0.200 4.541 4.340 0.002 0.000 0.215 86 L C 0.930 177.813 176.870 0.021 0.000 1.108 86 L CA 0.415 55.278 54.840 0.038 0.000 0.830 86 L CB 0.340 42.478 42.059 0.131 0.000 0.959 86 L HN -0.155 nan 8.230 nan 0.000 0.457 87 I N 0.083 120.645 120.570 -0.014 0.000 2.325 87 I HA 0.045 4.216 4.170 0.002 0.000 0.291 87 I C 0.895 176.981 176.117 -0.052 0.000 1.019 87 I CA 0.025 61.286 61.300 -0.064 0.000 1.302 87 I CB 1.566 39.454 38.000 -0.188 0.000 1.401 87 I HN 0.123 nan 8.210 nan 0.000 0.485 88 E N 4.317 124.504 120.200 -0.022 0.000 2.079 88 E HA 0.123 4.474 4.350 0.002 0.000 0.191 88 E C -0.245 176.354 176.600 -0.003 0.000 0.961 88 E CA 0.735 57.129 56.400 -0.010 0.000 0.823 88 E CB 0.578 30.281 29.700 0.005 0.000 0.789 88 E HN 0.361 nan 8.360 nan 0.000 0.459 89 V N 0.564 120.491 119.914 0.021 0.000 2.789 89 V HA 0.715 4.836 4.120 0.002 0.000 0.311 89 V C -0.692 175.457 176.094 0.091 0.000 1.073 89 V CA -0.773 61.552 62.300 0.042 0.000 0.921 89 V CB 1.707 33.559 31.823 0.048 0.000 1.009 89 V HN 0.264 nan 8.190 nan 0.000 0.426 90 A N 3.451 126.336 122.820 0.107 0.000 2.594 90 A HA 1.028 5.349 4.320 0.002 0.000 0.291 90 A C -1.017 176.675 177.584 0.180 0.000 1.105 90 A CA -0.483 51.691 52.037 0.229 0.000 0.694 90 A CB 2.253 21.379 19.000 0.209 0.000 1.291 90 A HN 1.072 nan 8.150 nan 0.000 0.410 91 E N 0.283 120.611 120.200 0.213 0.000 2.396 91 E HA 0.520 4.871 4.350 0.002 0.000 0.280 91 E C -1.886 174.782 176.600 0.114 0.000 1.065 91 E CA -0.950 55.528 56.400 0.130 0.000 0.831 91 E CB 1.380 31.132 29.700 0.087 0.000 1.272 91 E HN 0.751 nan 8.360 nan 0.000 0.443 92 N N 0.783 119.532 118.700 0.082 0.000 2.416 92 N HA 0.511 5.252 4.740 0.002 0.000 0.276 92 N C -1.499 174.042 175.510 0.052 0.000 1.261 92 N CA -0.873 52.211 53.050 0.057 0.000 0.790 92 N CB 2.470 40.998 38.487 0.068 0.000 1.554 92 N HN 0.717 nan 8.380 nan 0.000 0.481 93 K N 0.178 120.612 120.400 0.056 0.000 2.532 93 K HA 0.580 4.901 4.320 0.002 0.000 0.265 93 K C -1.077 175.584 176.600 0.101 0.000 0.948 93 K CA -0.896 55.431 56.287 0.067 0.000 0.842 93 K CB 1.687 34.222 32.500 0.058 0.000 1.392 93 K HN 0.288 nan 8.250 nan 0.000 0.436 97 P HA 0.327 nan 4.420 nan 0.000 0.279 97 P C -0.866 176.275 177.300 -0.265 0.000 1.239 97 P CA -0.515 62.448 63.100 -0.229 0.000 0.789 97 P CB 1.182 32.784 31.700 -0.163 0.000 0.933 98 A N 3.178 125.745 122.820 -0.421 0.000 2.366 98 A HA 0.128 4.449 4.320 0.002 0.000 0.249 98 A C 1.521 178.759 177.584 -0.577 0.000 1.084 98 A CA -0.377 51.271 52.037 -0.648 0.000 0.794 98 A CB 0.123 18.334 19.000 -1.314 0.000 1.034 98 A HN 0.582 nan 8.150 nan 0.000 0.491 99 R N 0.056 120.293 120.500 -0.439 0.000 2.159 99 R HA -0.163 4.178 4.340 0.002 0.000 0.237 99 R C 0.566 176.802 176.300 -0.106 0.000 1.131 99 R CA 2.067 58.061 56.100 -0.176 0.000 0.982 99 R CB -0.441 29.848 30.300 -0.018 0.000 0.868 99 R HN 0.840 nan 8.270 nan 0.000 0.453 100 F N -1.566 118.366 119.950 -0.030 0.000 2.660 100 F HA 0.389 4.917 4.527 0.001 0.000 0.297 100 F C 0.269 176.045 175.800 -0.040 0.000 1.132 100 F CA -0.889 57.093 58.000 -0.030 0.000 1.372 100 F CB 0.020 39.003 39.000 -0.028 0.000 1.003 100 F HN -0.275 nan 8.300 nan 0.000 0.524 101 S N 1.562 117.147 115.700 -0.193 0.000 2.537 101 S HA 0.358 4.829 4.470 0.002 0.000 0.275 101 S C -1.216 173.345 174.600 -0.065 0.000 1.272 101 S CA -1.153 56.958 58.200 -0.148 0.000 1.050 101 S CB 1.097 64.130 63.200 -0.277 0.000 0.961 101 S HN 0.017 nan 8.310 nan 0.000 0.496 102 P HA 0.018 nan 4.420 nan 0.000 0.216 102 P C 0.154 177.446 177.300 -0.014 0.000 1.153 102 P CA 0.823 63.917 63.100 -0.011 0.000 0.848 102 P CB 0.062 31.759 31.700 -0.005 0.000 0.787 103 L N 0.000 121.191 121.223 -0.054 0.000 2.949 103 L HA 0.000 4.341 4.340 0.002 0.000 0.249 103 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 103 L CB 0.000 41.923 42.059 -0.226 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502