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 2i8e_1_A DATA FIRST_RESID 2 DATA SEQUENCE AXLYLIFYDI TDDNLRNRVA EFLKKKGLDR IQYSVFXGDL NSSRLKDVEA DATA SEQUENCE GLKIIGNRKK LQEDERFFIL IVPITENQFR ERIVIGYS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.596 177.584 0.021 0.000 1.274 2 A CA 0.000 52.062 52.037 0.041 0.000 0.836 2 A CB 0.000 19.025 19.000 0.042 0.000 0.831 5 Y N 4.126 124.379 120.300 -0.077 0.000 2.446 5 Y HA 0.742 5.291 4.550 -0.000 0.000 0.345 5 Y C -0.661 175.157 175.900 -0.135 0.000 0.984 5 Y CA -0.747 57.307 58.100 -0.076 0.000 1.058 5 Y CB 2.185 40.609 38.460 -0.061 0.000 1.220 5 Y HN 0.570 nan 8.280 nan 0.000 0.455 6 L N 4.378 125.588 121.223 -0.022 0.000 2.309 6 L HA 0.632 4.972 4.340 -0.000 0.000 0.282 6 L C -1.104 175.596 176.870 -0.284 0.000 1.036 6 L CA -0.601 54.095 54.840 -0.241 0.000 0.806 6 L CB 0.756 42.627 42.059 -0.315 0.000 1.220 6 L HN 0.503 nan 8.230 nan 0.000 0.429 7 I N 5.478 125.839 120.570 -0.349 0.000 2.439 7 I HA 0.349 4.519 4.170 -0.000 0.000 0.285 7 I C -1.147 174.826 176.117 -0.241 0.000 1.021 7 I CA -0.303 60.890 61.300 -0.178 0.000 1.091 7 I CB 1.072 39.075 38.000 0.005 0.000 1.242 7 I HN 0.403 nan 8.210 nan 0.000 0.439 8 F N 6.289 126.287 119.950 0.081 0.000 2.480 8 F HA 0.630 5.157 4.527 0.000 0.000 0.329 8 F C -0.253 175.583 175.800 0.060 0.000 1.091 8 F CA -0.887 57.127 58.000 0.023 0.000 0.972 8 F CB 1.419 40.461 39.000 0.070 0.000 1.150 8 F HN 0.317 nan 8.300 nan 0.000 0.467 9 Y N -0.874 119.552 120.300 0.209 0.000 2.562 9 Y HA 0.686 5.236 4.550 -0.000 0.000 0.345 9 Y C -1.787 174.184 175.900 0.118 0.000 1.045 9 Y CA -1.850 56.293 58.100 0.072 0.000 1.028 9 Y CB 1.604 40.000 38.460 -0.106 0.000 1.297 9 Y HN 0.481 nan 8.280 nan 0.000 0.463 10 D N 2.485 123.084 120.400 0.331 0.000 2.421 10 D HA 0.476 5.116 4.640 -0.000 0.000 0.254 10 D C -1.580 174.830 176.300 0.184 0.000 1.238 10 D CA -0.079 54.068 54.000 0.246 0.000 0.919 10 D CB 0.643 41.582 40.800 0.230 0.000 1.152 10 D HN 0.690 nan 8.370 nan 0.000 0.552 11 I N 3.330 124.009 120.570 0.182 0.000 2.468 11 I HA 0.159 4.328 4.170 -0.000 0.000 0.284 11 I C 1.520 177.735 176.117 0.164 0.000 1.038 11 I CA -0.496 60.870 61.300 0.111 0.000 1.083 11 I CB 2.157 40.136 38.000 -0.034 0.000 1.223 11 I HN 0.329 nan 8.210 nan 0.000 0.443 12 T N -0.197 114.455 114.554 0.163 0.000 2.985 12 T HA -0.050 4.299 4.350 -0.000 0.000 0.266 12 T C 0.721 175.504 174.700 0.137 0.000 1.076 12 T CA 0.378 62.564 62.100 0.143 0.000 1.135 12 T CB 0.060 68.998 68.868 0.118 0.000 0.890 12 T HN 0.531 nan 8.240 nan 0.000 0.480 13 D N 1.782 122.269 120.400 0.145 0.000 2.339 13 D HA 0.025 4.665 4.640 -0.000 0.000 0.256 13 D C 0.010 176.383 176.300 0.121 0.000 1.214 13 D CA -0.171 53.901 54.000 0.121 0.000 0.877 13 D CB 0.976 41.846 40.800 0.117 0.000 1.111 13 D HN 0.054 nan 8.370 nan 0.000 0.478 14 D N 3.416 123.882 120.400 0.111 0.000 2.123 14 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 14 D C 1.384 177.741 176.300 0.095 0.000 0.992 14 D CA 0.954 55.025 54.000 0.118 0.000 0.833 14 D CB 0.169 41.034 40.800 0.108 0.000 0.954 14 D HN 0.471 nan 8.370 nan 0.000 0.455 15 N N 0.308 119.053 118.700 0.075 0.000 2.142 15 N HA -0.048 4.692 4.740 -0.000 0.000 0.186 15 N C 2.101 177.642 175.510 0.052 0.000 1.023 15 N CA 0.372 53.456 53.050 0.056 0.000 0.852 15 N CB -0.338 38.174 38.487 0.042 0.000 0.998 15 N HN 0.253 nan 8.380 nan 0.000 0.424 16 L N 0.603 121.870 121.223 0.073 0.000 2.093 16 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 16 L C 2.606 179.513 176.870 0.061 0.000 1.085 16 L CA 0.803 55.702 54.840 0.098 0.000 0.755 16 L CB -0.289 41.890 42.059 0.200 0.000 0.904 16 L HN 0.146 nan 8.230 nan 0.000 0.435 17 R N 0.449 120.980 120.500 0.052 0.000 2.073 17 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 17 R C 2.121 178.395 176.300 -0.043 0.000 1.134 17 R CA 1.696 57.784 56.100 -0.019 0.000 0.952 17 R CB -0.061 30.292 30.300 0.090 0.000 0.850 17 R HN 0.371 nan 8.270 nan 0.000 0.433 18 N N 0.577 119.289 118.700 0.020 0.000 2.166 18 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 18 N C 1.717 177.232 175.510 0.007 0.000 1.019 18 N CA 1.072 54.139 53.050 0.028 0.000 0.856 18 N CB -0.287 38.235 38.487 0.058 0.000 0.993 18 N HN 0.256 nan 8.380 nan 0.000 0.426 19 R N 0.449 120.947 120.500 -0.003 0.000 2.091 19 R HA -0.052 4.288 4.340 -0.000 0.000 0.238 19 R C 2.028 178.305 176.300 -0.039 0.000 1.136 19 R CA 0.966 57.059 56.100 -0.012 0.000 0.959 19 R CB -0.272 30.017 30.300 -0.019 0.000 0.856 19 R HN 0.031 nan 8.270 nan 0.000 0.437 20 V N 0.594 120.432 119.914 -0.128 0.000 2.295 20 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 20 V C 2.408 178.370 176.094 -0.219 0.000 1.049 20 V CA 1.986 64.140 62.300 -0.243 0.000 1.024 20 V CB -0.712 30.758 31.823 -0.587 0.000 0.648 20 V HN 0.457 nan 8.190 nan 0.000 0.447 21 A N -0.540 122.190 122.820 -0.149 0.000 1.908 21 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 21 A C 2.201 179.793 177.584 0.014 0.000 1.181 21 A CA 1.778 53.842 52.037 0.045 0.000 0.627 21 A CB -0.462 18.669 19.000 0.219 0.000 0.818 21 A HN 0.526 nan 8.150 nan 0.000 0.445 22 E N -0.919 119.299 120.200 0.029 0.000 2.051 22 E HA -0.187 4.162 4.350 -0.000 0.000 0.192 22 E C 1.777 178.385 176.600 0.013 0.000 0.991 22 E CA 1.261 57.684 56.400 0.038 0.000 0.799 22 E CB -0.568 29.161 29.700 0.049 0.000 0.748 22 E HN 0.688 nan 8.360 nan 0.000 0.449 23 F N 1.476 121.340 119.950 -0.143 0.000 2.095 23 F HA -0.172 4.355 4.527 0.000 0.000 0.298 23 F C 2.174 177.840 175.800 -0.222 0.000 1.104 23 F CA 1.256 59.160 58.000 -0.160 0.000 1.232 23 F CB -0.289 38.613 39.000 -0.163 0.000 0.987 23 F HN -0.079 nan 8.300 nan 0.000 0.475 24 L N 0.136 121.110 121.223 -0.416 0.000 2.093 24 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 24 L C 2.571 179.152 176.870 -0.482 0.000 1.085 24 L CA 1.591 56.016 54.840 -0.692 0.000 0.755 24 L CB -0.776 40.557 42.059 -1.210 0.000 0.904 24 L HN 0.135 nan 8.230 nan 0.000 0.435 25 K N 0.861 121.109 120.400 -0.253 0.000 2.026 25 K HA -0.201 4.118 4.320 -0.000 0.000 0.208 25 K C 2.105 178.655 176.600 -0.084 0.000 1.048 25 K CA 1.441 57.733 56.287 0.008 0.000 0.929 25 K CB 0.075 32.645 32.500 0.115 0.000 0.713 25 K HN 0.179 nan 8.250 nan 0.000 0.439 26 K N 0.207 120.518 120.400 -0.148 0.000 2.147 26 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 26 K C 1.741 178.213 176.600 -0.213 0.000 1.049 26 K CA 0.973 57.171 56.287 -0.149 0.000 0.936 26 K CB 0.113 32.535 32.500 -0.130 0.000 0.722 26 K HN 0.031 nan 8.250 nan 0.000 0.446 27 K N -0.459 119.727 120.400 -0.356 0.000 2.525 27 K HA 0.017 4.337 4.320 -0.000 0.000 0.192 27 K C 1.045 177.520 176.600 -0.208 0.000 1.029 27 K CA 0.834 56.911 56.287 -0.351 0.000 1.029 27 K CB 0.674 32.835 32.500 -0.565 0.000 0.814 27 K HN 0.424 nan 8.250 nan 0.000 0.503 28 G N 1.011 109.722 108.800 -0.149 0.000 2.144 28 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 28 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 28 G C -0.199 174.682 174.900 -0.032 0.000 0.988 28 G CA -0.384 44.672 45.100 -0.073 0.000 0.659 28 G HN 0.141 nan 8.290 nan 0.000 0.522 29 L N 1.786 122.995 121.223 -0.023 0.000 2.397 29 L HA 0.417 4.757 4.340 -0.000 0.000 0.271 29 L C 0.275 177.268 176.870 0.206 0.000 1.148 29 L CA -0.224 54.661 54.840 0.075 0.000 0.825 29 L CB 0.607 42.701 42.059 0.059 0.000 1.117 29 L HN 0.067 nan 8.230 nan 0.000 0.456 30 D N 2.720 123.189 120.400 0.114 0.000 2.312 30 D HA 0.121 4.761 4.640 -0.000 0.000 0.252 30 D C 0.103 176.347 176.300 -0.093 0.000 1.150 30 D CA -0.168 53.843 54.000 0.018 0.000 0.870 30 D CB 0.917 41.682 40.800 -0.058 0.000 1.153 30 D HN 0.313 nan 8.370 nan 0.000 0.457 31 R N 2.615 122.936 120.500 -0.300 0.000 2.234 31 R HA 0.230 4.570 4.340 -0.000 0.000 0.324 31 R C 1.153 177.205 176.300 -0.414 0.000 1.054 31 R CA -0.208 55.411 56.100 -0.803 0.000 0.912 31 R CB 0.313 30.106 30.300 -0.846 0.000 1.030 31 R HN 0.556 nan 8.270 nan 0.000 0.455 32 I N -0.357 119.985 120.570 -0.380 0.000 4.139 32 I HA 0.296 4.465 4.170 -0.000 0.000 0.335 32 I C 0.068 176.119 176.117 -0.111 0.000 1.327 32 I CA -0.214 60.992 61.300 -0.158 0.000 1.112 32 I CB 0.551 38.526 38.000 -0.043 0.000 1.058 32 I HN 0.442 nan 8.210 nan 0.000 0.396 33 Q N -0.371 119.320 119.800 -0.181 0.000 2.687 33 Q HA 0.091 4.431 4.340 -0.000 0.000 0.295 33 Q C -0.469 175.478 176.000 -0.089 0.000 0.920 33 Q CA -0.620 55.138 55.803 -0.075 0.000 0.766 33 Q CB 1.566 30.296 28.738 -0.014 0.000 1.467 33 Q HN 0.100 nan 8.270 nan 0.000 0.415 34 Y N 1.519 121.757 120.300 -0.105 0.000 2.096 34 Y HA -0.187 4.363 4.550 -0.000 0.000 0.278 34 Y C 1.144 176.990 175.900 -0.091 0.000 1.192 34 Y CA 2.826 60.887 58.100 -0.065 0.000 1.143 34 Y CB 0.299 38.749 38.460 -0.017 0.000 0.963 34 Y HN 0.395 nan 8.280 nan 0.000 0.505 35 S N -0.351 115.210 115.700 -0.232 0.000 2.668 35 S HA 0.433 4.903 4.470 -0.000 0.000 0.244 35 S C -1.097 173.102 174.600 -0.667 0.000 1.140 35 S CA -0.373 57.372 58.200 -0.758 0.000 1.134 35 S CB 0.515 63.271 63.200 -0.739 0.000 0.954 35 S HN 0.005 nan 8.310 nan 0.000 0.490 36 V N 1.628 121.341 119.914 -0.336 0.000 2.686 36 V HA 0.639 4.759 4.120 -0.000 0.000 0.306 36 V C -0.959 174.995 176.094 -0.232 0.000 1.065 36 V CA -0.722 61.465 62.300 -0.188 0.000 0.894 36 V CB 1.744 33.513 31.823 -0.090 0.000 1.004 36 V HN 0.411 nan 8.190 nan 0.000 0.424 40 D N -0.417 119.993 120.400 0.017 0.000 2.302 40 D HA 0.470 5.110 4.640 -0.000 0.000 0.248 40 D C -0.494 175.859 176.300 0.087 0.000 1.094 40 D CA -0.023 54.013 54.000 0.059 0.000 0.897 40 D CB 1.843 42.653 40.800 0.016 0.000 1.200 40 D HN 0.332 nan 8.370 nan 0.000 0.429 41 L N 2.248 123.578 121.223 0.179 0.000 2.528 41 L HA 0.195 4.535 4.340 -0.000 0.000 0.267 41 L C 0.226 177.175 176.870 0.132 0.000 0.961 41 L CA -1.136 53.757 54.840 0.089 0.000 0.866 41 L CB 1.721 43.742 42.059 -0.064 0.000 1.248 41 L HN 0.502 nan 8.230 nan 0.000 0.404 42 N N 0.946 119.678 118.700 0.055 0.000 2.328 42 N HA 0.102 4.842 4.740 -0.000 0.000 0.277 42 N C 1.025 176.549 175.510 0.023 0.000 1.286 42 N CA 0.083 53.164 53.050 0.052 0.000 0.949 42 N CB 0.422 38.924 38.487 0.025 0.000 1.136 42 N HN 0.584 nan 8.380 nan 0.000 0.550 43 S N -0.541 115.172 115.700 0.021 0.000 2.359 43 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 43 S C 1.886 176.475 174.600 -0.018 0.000 1.035 43 S CA 1.436 59.639 58.200 0.003 0.000 1.018 43 S CB -0.932 62.275 63.200 0.011 0.000 0.876 43 S HN 0.581 nan 8.310 nan 0.000 0.448 44 S N 2.051 117.742 115.700 -0.014 0.000 2.356 44 S HA 0.004 4.474 4.470 -0.000 0.000 0.223 44 S C 2.110 176.690 174.600 -0.033 0.000 1.032 44 S CA 1.158 59.346 58.200 -0.020 0.000 1.005 44 S CB -0.309 62.882 63.200 -0.015 0.000 0.867 44 S HN 0.551 nan 8.310 nan 0.000 0.449 45 R N 0.314 120.789 120.500 -0.041 0.000 2.115 45 R HA 0.070 4.409 4.340 -0.000 0.000 0.226 45 R C 2.273 178.518 176.300 -0.092 0.000 1.100 45 R CA 0.726 56.788 56.100 -0.063 0.000 0.980 45 R CB -0.459 29.802 30.300 -0.064 0.000 0.875 45 R HN 0.257 nan 8.270 nan 0.000 0.445 46 L N 1.459 122.612 121.223 -0.116 0.000 2.046 46 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 46 L C 2.158 178.955 176.870 -0.121 0.000 1.077 46 L CA 1.845 56.570 54.840 -0.191 0.000 0.747 46 L CB -0.305 41.590 42.059 -0.274 0.000 0.896 46 L HN -0.189 nan 8.230 nan 0.000 0.432 47 K N -0.679 119.677 120.400 -0.073 0.000 2.057 47 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 47 K C 1.878 178.467 176.600 -0.018 0.000 1.049 47 K CA 1.407 57.669 56.287 -0.042 0.000 0.931 47 K CB -0.958 31.525 32.500 -0.028 0.000 0.714 47 K HN 0.714 nan 8.250 nan 0.000 0.440 48 D N 0.136 120.531 120.400 -0.008 0.000 2.117 48 D HA -0.101 4.538 4.640 -0.000 0.000 0.198 48 D C 1.715 178.091 176.300 0.127 0.000 0.982 48 D CA 1.265 55.288 54.000 0.038 0.000 0.828 48 D CB -0.123 40.684 40.800 0.011 0.000 0.967 48 D HN 0.077 nan 8.370 nan 0.000 0.464 49 V N 0.532 120.491 119.914 0.075 0.000 2.261 49 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 49 V C 2.483 178.660 176.094 0.140 0.000 1.047 49 V CA 2.202 64.604 62.300 0.170 0.000 1.015 49 V CB -0.664 31.140 31.823 -0.032 0.000 0.642 49 V HN 0.345 nan 8.190 nan 0.000 0.446 50 E N 0.131 120.338 120.200 0.012 0.000 2.058 50 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 50 E C 2.215 178.796 176.600 -0.031 0.000 0.997 50 E CA 1.549 57.935 56.400 -0.023 0.000 0.801 50 E CB -0.272 29.401 29.700 -0.046 0.000 0.746 50 E HN 0.558 nan 8.360 nan 0.000 0.450 51 A N 0.544 123.352 122.820 -0.021 0.000 1.933 51 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 51 A C 2.389 179.906 177.584 -0.112 0.000 1.175 51 A CA 1.734 53.743 52.037 -0.048 0.000 0.628 51 A CB -1.051 17.934 19.000 -0.025 0.000 0.814 51 A HN 0.462 nan 8.150 nan 0.000 0.444 52 G N -0.340 108.374 108.800 -0.143 0.000 2.403 52 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.216 52 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.216 52 G C 1.524 176.035 174.900 -0.647 0.000 1.154 52 G CA 0.845 45.645 45.100 -0.500 0.000 0.784 52 G HN 0.421 nan 8.290 nan 0.000 0.538 53 L N -0.008 120.946 121.223 -0.449 0.000 2.083 53 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 53 L C 2.890 179.690 176.870 -0.116 0.000 1.083 53 L CA 1.196 55.887 54.840 -0.247 0.000 0.752 53 L CB -0.285 41.719 42.059 -0.091 0.000 0.899 53 L HN 0.171 nan 8.230 nan 0.000 0.433 54 K N 0.151 120.483 120.400 -0.114 0.000 2.148 54 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 54 K C 2.056 178.570 176.600 -0.144 0.000 1.050 54 K CA 1.141 57.373 56.287 -0.091 0.000 0.942 54 K CB -0.115 32.343 32.500 -0.071 0.000 0.724 54 K HN 0.252 nan 8.250 nan 0.000 0.446 55 I N 0.885 121.349 120.570 -0.177 0.000 2.252 55 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 55 I C 2.052 178.047 176.117 -0.203 0.000 1.102 55 I CA 1.199 62.391 61.300 -0.180 0.000 1.385 55 I CB -0.142 37.748 38.000 -0.184 0.000 1.064 55 I HN 0.093 nan 8.210 nan 0.000 0.414 56 I N 0.444 120.879 120.570 -0.225 0.000 2.286 56 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 56 I C 2.320 178.229 176.117 -0.347 0.000 1.115 56 I CA 1.487 62.666 61.300 -0.200 0.000 1.392 56 I CB -0.640 37.288 38.000 -0.120 0.000 1.065 56 I HN 0.250 nan 8.210 nan 0.000 0.418 57 G N 0.024 108.552 108.800 -0.455 0.000 2.920 57 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.208 57 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.208 57 G C 0.626 175.233 174.900 -0.488 0.000 1.159 57 G CA -0.149 44.409 45.100 -0.902 0.000 0.784 57 G HN 0.228 nan 8.290 nan 0.000 0.535 58 N N 0.514 119.033 118.700 -0.302 0.000 3.050 58 N HA 0.263 5.003 4.740 -0.000 0.000 0.289 58 N C -0.153 175.250 175.510 -0.178 0.000 1.209 58 N CA -0.080 52.853 53.050 -0.196 0.000 1.154 58 N CB -0.157 38.245 38.487 -0.142 0.000 1.444 58 N HN 0.100 nan 8.380 nan 0.000 0.529 59 R N 0.413 120.796 120.500 -0.196 0.000 2.739 59 R HA 0.411 4.751 4.340 -0.000 0.000 0.271 59 R C -0.875 175.350 176.300 -0.126 0.000 1.010 59 R CA -0.703 55.298 56.100 -0.165 0.000 0.897 59 R CB 1.354 31.516 30.300 -0.230 0.000 1.236 59 R HN 0.182 nan 8.270 nan 0.000 0.466 60 K N 1.355 121.704 120.400 -0.084 0.000 2.110 60 K HA 0.302 4.622 4.320 -0.000 0.000 0.263 60 K C -0.575 175.997 176.600 -0.047 0.000 0.975 60 K CA -0.753 55.499 56.287 -0.057 0.000 0.895 60 K CB 1.385 33.862 32.500 -0.037 0.000 1.060 60 K HN 0.316 nan 8.250 nan 0.000 0.448 61 K N 2.339 122.724 120.400 -0.025 0.000 2.436 61 K HA 0.013 4.333 4.320 -0.000 0.000 0.275 61 K C 0.243 176.843 176.600 0.001 0.000 0.999 61 K CA 0.223 56.510 56.287 -0.000 0.000 0.980 61 K CB 0.437 32.949 32.500 0.020 0.000 0.919 61 K HN 0.513 nan 8.250 nan 0.000 0.484 62 L N 2.254 123.482 121.223 0.009 0.000 2.467 62 L HA 0.069 4.409 4.340 -0.000 0.000 0.213 62 L C 0.701 177.579 176.870 0.014 0.000 1.053 62 L CA 0.002 54.847 54.840 0.008 0.000 0.847 62 L CB 0.201 42.264 42.059 0.008 0.000 1.075 62 L HN 0.671 nan 8.230 nan 0.000 0.479 63 Q N 0.327 120.140 119.800 0.022 0.000 2.387 63 Q HA 0.187 4.527 4.340 -0.000 0.000 0.273 63 Q C 0.195 176.212 176.000 0.027 0.000 1.089 63 Q CA -0.619 55.198 55.803 0.023 0.000 0.824 63 Q CB 1.534 30.288 28.738 0.027 0.000 1.367 63 Q HN 0.140 nan 8.270 nan 0.000 0.443 64 E N 1.975 122.189 120.200 0.023 0.000 2.204 64 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 64 E C -0.063 176.554 176.600 0.028 0.000 0.989 64 E CA 1.242 57.656 56.400 0.023 0.000 0.824 64 E CB 0.053 29.764 29.700 0.017 0.000 0.756 64 E HN 0.707 nan 8.360 nan 0.000 0.477 65 D N 1.292 121.710 120.400 0.031 0.000 2.349 65 D HA 0.004 4.644 4.640 -0.000 0.000 0.215 65 D C 0.270 176.600 176.300 0.050 0.000 1.016 65 D CA 0.171 54.192 54.000 0.035 0.000 0.870 65 D CB -0.025 40.794 40.800 0.031 0.000 0.917 65 D HN 0.380 nan 8.370 nan 0.000 0.524 66 E N 1.163 121.397 120.200 0.057 0.000 2.392 66 E HA 0.111 4.461 4.350 -0.000 0.000 0.264 66 E C -0.217 176.444 176.600 0.100 0.000 1.024 66 E CA 0.075 56.523 56.400 0.080 0.000 0.903 66 E CB 0.617 30.361 29.700 0.074 0.000 0.963 66 E HN -0.028 nan 8.360 nan 0.000 0.432 67 R N 3.312 123.892 120.500 0.134 0.000 2.744 67 R HA 0.461 4.801 4.340 -0.000 0.000 0.279 67 R C -1.329 175.130 176.300 0.265 0.000 0.977 67 R CA -0.801 55.401 56.100 0.171 0.000 0.906 67 R CB 1.588 31.965 30.300 0.129 0.000 1.197 67 R HN 0.475 nan 8.270 nan 0.000 0.463 68 F N 3.483 123.511 119.950 0.130 0.000 2.745 68 F HA 0.469 4.996 4.527 -0.000 0.000 0.343 68 F C -1.885 174.047 175.800 0.220 0.000 1.196 68 F CA -0.748 57.333 58.000 0.136 0.000 1.021 68 F CB 1.044 40.081 39.000 0.062 0.000 1.297 68 F HN 0.497 nan 8.300 nan 0.000 0.486 69 F N 7.863 127.731 119.950 -0.138 0.000 2.573 69 F HA 0.750 5.277 4.527 0.000 0.000 0.316 69 F C -1.956 173.788 175.800 -0.093 0.000 1.148 69 F CA -0.971 57.014 58.000 -0.026 0.000 0.940 69 F CB 1.361 40.384 39.000 0.039 0.000 1.214 69 F HN 0.246 nan 8.300 nan 0.000 0.448 70 I N 7.131 127.258 120.570 -0.739 0.000 2.499 70 I HA 0.414 4.583 4.170 -0.000 0.000 0.288 70 I C -1.648 174.047 176.117 -0.703 0.000 1.048 70 I CA -1.028 59.958 61.300 -0.523 0.000 1.062 70 I CB 2.035 39.862 38.000 -0.288 0.000 1.238 70 I HN 0.488 nan 8.210 nan 0.000 0.426 71 L N 8.099 129.075 121.223 -0.411 0.000 2.325 71 L HA 0.638 4.977 4.340 -0.000 0.000 0.281 71 L C -1.045 175.877 176.870 0.086 0.000 1.004 71 L CA -0.108 54.647 54.840 -0.142 0.000 0.823 71 L CB 1.254 43.384 42.059 0.118 0.000 1.236 71 L HN 0.422 nan 8.230 nan 0.000 0.415 72 I N 6.346 126.950 120.570 0.057 0.000 2.362 72 I HA 0.521 4.691 4.170 -0.000 0.000 0.289 72 I C -0.718 175.512 176.117 0.188 0.000 0.994 72 I CA -0.902 60.450 61.300 0.088 0.000 1.158 72 I CB 1.773 39.768 38.000 -0.009 0.000 1.315 72 I HN 0.471 nan 8.210 nan 0.000 0.451 73 V N 4.790 124.855 119.914 0.250 0.000 2.638 73 V HA 0.654 4.774 4.120 -0.000 0.000 0.306 73 V C -2.750 173.453 176.094 0.180 0.000 1.052 73 V CA -2.390 60.057 62.300 0.245 0.000 0.885 73 V CB 1.615 33.586 31.823 0.246 0.000 0.999 73 V HN 0.425 nan 8.190 nan 0.000 0.424 74 P HA 0.525 nan 4.420 nan 0.000 0.276 74 P C -0.562 176.637 177.300 -0.168 0.000 1.230 74 P CA 0.064 62.945 63.100 -0.365 0.000 0.776 74 P CB 1.230 32.717 31.700 -0.355 0.000 0.888 75 I N -1.065 119.384 120.570 -0.201 0.000 3.279 75 I HA 0.722 4.892 4.170 -0.000 0.000 0.315 75 I C -0.286 175.779 176.117 -0.087 0.000 1.187 75 I CA -1.073 60.185 61.300 -0.069 0.000 0.953 75 I CB 2.271 40.283 38.000 0.021 0.000 1.279 75 I HN 0.268 nan 8.210 nan 0.000 0.465 76 T N -1.965 112.577 114.554 -0.021 0.000 2.952 76 T HA 0.423 4.772 4.350 -0.000 0.000 0.286 76 T C 0.615 175.336 174.700 0.035 0.000 1.024 76 T CA -0.565 61.526 62.100 -0.015 0.000 1.029 76 T CB 1.896 70.761 68.868 -0.005 0.000 1.094 76 T HN 0.678 nan 8.240 nan 0.000 0.515 77 E N 1.021 121.237 120.200 0.026 0.000 2.085 77 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 77 E C 1.858 178.520 176.600 0.103 0.000 0.994 77 E CA 1.417 57.860 56.400 0.071 0.000 0.801 77 E CB -0.368 29.355 29.700 0.039 0.000 0.743 77 E HN 0.784 nan 8.360 nan 0.000 0.453 78 N N 1.086 119.821 118.700 0.059 0.000 2.069 78 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 78 N C 1.827 177.370 175.510 0.055 0.000 1.031 78 N CA 1.580 54.660 53.050 0.049 0.000 0.852 78 N CB -0.016 38.487 38.487 0.026 0.000 1.018 78 N HN 0.144 nan 8.380 nan 0.000 0.423 79 Q N -1.260 118.580 119.800 0.066 0.000 2.096 79 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 79 Q C 1.709 177.766 176.000 0.095 0.000 0.982 79 Q CA 1.466 57.311 55.803 0.069 0.000 0.850 79 Q CB -0.268 28.515 28.738 0.075 0.000 0.901 79 Q HN 0.440 nan 8.270 nan 0.000 0.422 80 F N 1.225 121.173 119.950 -0.002 0.000 2.171 80 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 80 F C 2.064 177.865 175.800 0.001 0.000 1.090 80 F CA 1.327 59.328 58.000 0.001 0.000 1.293 80 F CB 0.076 39.069 39.000 -0.011 0.000 1.013 80 F HN -0.126 nan 8.300 nan 0.000 0.486 81 R N 0.097 120.606 120.500 0.015 0.000 2.193 81 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 81 R C 1.574 177.803 176.300 -0.118 0.000 1.110 81 R CA 1.414 57.476 56.100 -0.064 0.000 0.988 81 R CB -0.351 29.958 30.300 0.016 0.000 0.871 81 R HN 0.424 nan 8.270 nan 0.000 0.458 82 E N 0.698 120.841 120.200 -0.095 0.000 2.489 82 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 82 E C 0.033 176.563 176.600 -0.116 0.000 1.057 82 E CA -0.234 56.117 56.400 -0.081 0.000 0.866 82 E CB 0.227 29.905 29.700 -0.036 0.000 0.916 82 E HN 0.281 nan 8.360 nan 0.000 0.500 83 R N 0.956 121.326 120.500 -0.216 0.000 2.784 83 R HA 0.180 4.520 4.340 -0.000 0.000 0.266 83 R C -0.267 175.935 176.300 -0.163 0.000 1.044 83 R CA 0.196 56.163 56.100 -0.220 0.000 1.151 83 R CB 0.461 30.502 30.300 -0.432 0.000 1.037 83 R HN -0.103 nan 8.270 nan 0.000 0.478 84 I N 2.009 122.514 120.570 -0.108 0.000 2.433 84 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 84 I C -0.732 175.342 176.117 -0.071 0.000 1.001 84 I CA -1.252 59.999 61.300 -0.081 0.000 1.119 84 I CB 2.220 40.187 38.000 -0.054 0.000 1.289 84 I HN 0.365 nan 8.210 nan 0.000 0.438 85 V N 7.279 127.152 119.914 -0.068 0.000 2.495 85 V HA 0.511 4.631 4.120 -0.000 0.000 0.298 85 V C -0.167 175.902 176.094 -0.041 0.000 1.031 85 V CA -0.478 61.793 62.300 -0.049 0.000 0.871 85 V CB 2.122 33.917 31.823 -0.048 0.000 0.988 85 V HN 0.471 nan 8.190 nan 0.000 0.432 86 I N 3.610 124.154 120.570 -0.042 0.000 2.436 86 I HA 0.769 4.939 4.170 -0.000 0.000 0.289 86 I C 0.619 176.695 176.117 -0.068 0.000 1.010 86 I CA -0.116 61.155 61.300 -0.048 0.000 1.098 86 I CB 2.011 39.981 38.000 -0.050 0.000 1.266 86 I HN 0.757 nan 8.210 nan 0.000 0.434 87 G N 3.828 112.592 108.800 -0.060 0.000 3.222 87 G HA2 0.494 4.454 3.960 -0.000 0.000 0.263 87 G HA3 0.494 4.454 3.960 -0.000 0.000 0.263 87 G C -1.476 173.382 174.900 -0.069 0.000 1.312 87 G CA -0.478 44.565 45.100 -0.095 0.000 0.934 87 G HN 0.251 nan 8.290 nan 0.000 0.577 88 Y N 1.110 121.404 120.300 -0.010 0.000 2.497 88 Y HA 0.320 4.870 4.550 -0.000 0.000 0.334 88 Y C 1.682 177.576 175.900 -0.010 0.000 1.199 88 Y CA -0.256 57.838 58.100 -0.010 0.000 1.425 88 Y CB 0.875 39.328 38.460 -0.011 0.000 1.291 88 Y HN 0.561 nan 8.280 nan 0.000 0.562 89 S N 0.000 115.812 115.700 0.187 0.000 2.498 89 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 89 S CA 0.000 58.254 58.200 0.090 0.000 1.107 89 S CB 0.000 63.238 63.200 0.063 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517