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 1yd1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEKIRKKIL LAPEEPGVYI FKNKGVPIYI GKAKRLSNRL RSYLNPQTEK DATA SEQUENCE VFRIGEEADE LETIVVMNER EAFILEANLI KKYRPKYNV 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 K N 2.270 122.668 120.400 -0.004 0.000 2.489 2 K HA -0.052 4.268 4.320 -0.000 0.000 0.278 2 K C 0.564 177.170 176.600 0.010 0.000 1.000 2 K CA 0.184 56.474 56.287 0.005 0.000 1.012 2 K CB 0.742 33.247 32.500 0.008 0.000 0.903 2 K HN 0.592 nan 8.250 nan 0.000 0.485 3 E N 3.584 123.789 120.200 0.008 0.000 2.160 3 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 3 E C 1.550 178.153 176.600 0.006 0.000 0.991 3 E CA 1.798 58.203 56.400 0.008 0.000 0.810 3 E CB 0.107 29.810 29.700 0.006 0.000 0.742 3 E HN 0.576 nan 8.360 nan 0.000 0.466 4 K N -0.045 120.356 120.400 0.003 0.000 2.211 4 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 4 K C 2.041 178.638 176.600 -0.005 0.000 1.050 4 K CA 1.570 57.855 56.287 -0.003 0.000 0.945 4 K CB -0.282 32.215 32.500 -0.005 0.000 0.732 4 K HN 0.203 nan 8.250 nan 0.000 0.451 5 I N 1.163 121.737 120.570 0.007 0.000 2.333 5 I HA -0.131 4.039 4.170 -0.000 0.000 0.246 5 I C 2.933 179.059 176.117 0.015 0.000 1.106 5 I CA 0.756 62.064 61.300 0.013 0.000 1.411 5 I CB -0.244 37.792 38.000 0.060 0.000 1.082 5 I HN 0.204 nan 8.210 nan 0.000 0.420 6 R N 1.719 122.233 120.500 0.023 0.000 2.083 6 R HA -0.254 4.086 4.340 -0.000 0.000 0.237 6 R C 2.326 178.631 176.300 0.008 0.000 1.137 6 R CA 1.919 58.032 56.100 0.023 0.000 0.951 6 R CB -0.172 30.141 30.300 0.022 0.000 0.851 6 R HN 0.190 nan 8.270 nan 0.000 0.434 7 K N 0.668 121.069 120.400 0.001 0.000 2.032 7 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 7 K C 2.133 178.723 176.600 -0.015 0.000 1.048 7 K CA 2.036 58.319 56.287 -0.006 0.000 0.927 7 K CB -0.089 32.407 32.500 -0.006 0.000 0.712 7 K HN 0.058 nan 8.250 nan 0.000 0.441 8 K N 0.701 121.085 120.400 -0.026 0.000 2.057 8 K HA -0.111 4.208 4.320 -0.000 0.000 0.207 8 K C 2.006 178.575 176.600 -0.052 0.000 1.049 8 K CA 1.492 57.752 56.287 -0.045 0.000 0.931 8 K CB -0.093 32.367 32.500 -0.066 0.000 0.714 8 K HN 0.170 nan 8.250 nan 0.000 0.440 9 I N 0.866 121.408 120.570 -0.046 0.000 2.163 9 I HA -0.309 3.860 4.170 -0.000 0.000 0.243 9 I C 2.040 178.144 176.117 -0.022 0.000 1.085 9 I CA 1.257 62.532 61.300 -0.042 0.000 1.347 9 I CB -0.187 37.810 38.000 -0.005 0.000 1.044 9 I HN 0.204 nan 8.210 nan 0.000 0.408 10 L N -0.046 121.171 121.223 -0.010 0.000 2.201 10 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 10 L C 2.192 179.057 176.870 -0.009 0.000 1.105 10 L CA 0.886 55.724 54.840 -0.004 0.000 0.775 10 L CB -0.252 41.808 42.059 0.001 0.000 0.913 10 L HN 0.288 nan 8.230 nan 0.000 0.440 11 L N -0.412 120.802 121.223 -0.015 0.000 2.558 11 L HA 0.164 4.503 4.340 -0.000 0.000 0.225 11 L C 1.336 178.196 176.870 -0.018 0.000 1.128 11 L CA -0.537 54.294 54.840 -0.015 0.000 0.868 11 L CB -0.268 41.781 42.059 -0.017 0.000 1.006 11 L HN 0.108 nan 8.230 nan 0.000 0.454 12 A N 1.547 124.352 122.820 -0.025 0.000 2.498 12 A HA 0.321 4.641 4.320 -0.000 0.000 0.239 12 A C -2.065 175.511 177.584 -0.013 0.000 1.068 12 A CA -0.872 51.148 52.037 -0.027 0.000 0.766 12 A CB -0.454 18.520 19.000 -0.044 0.000 1.003 12 A HN -0.037 nan 8.150 nan 0.000 0.497 13 P HA 0.164 nan 4.420 nan 0.000 0.276 13 P C -0.512 176.793 177.300 0.008 0.000 1.244 13 P CA -0.345 62.755 63.100 0.001 0.000 0.801 13 P CB 0.588 32.290 31.700 0.003 0.000 1.006 14 E N 1.175 121.382 120.200 0.010 0.000 2.346 14 E HA 0.087 4.437 4.350 -0.000 0.000 0.317 14 E C -0.097 176.516 176.600 0.021 0.000 1.404 14 E CA 0.151 56.561 56.400 0.016 0.000 1.534 14 E CB 0.016 29.724 29.700 0.014 0.000 1.309 14 E HN 0.308 nan 8.360 nan 0.000 0.499 15 E N 1.264 121.479 120.200 0.025 0.000 2.383 15 E HA 0.325 4.675 4.350 -0.000 0.000 0.275 15 E C -2.597 174.027 176.600 0.041 0.000 0.918 15 E CA -2.286 54.131 56.400 0.028 0.000 0.764 15 E CB 1.925 31.638 29.700 0.022 0.000 1.252 15 E HN 0.064 nan 8.360 nan 0.000 0.449 16 P HA 0.287 nan 4.420 nan 0.000 0.269 16 P C -0.198 177.137 177.300 0.059 0.000 1.209 16 P CA 0.124 63.258 63.100 0.058 0.000 0.776 16 P CB 0.890 32.622 31.700 0.053 0.000 0.876 17 G N 0.080 108.926 108.800 0.077 0.000 2.441 17 G HA2 0.455 4.415 3.960 -0.000 0.000 0.294 17 G HA3 0.455 4.415 3.960 -0.000 0.000 0.294 17 G C -1.961 172.990 174.900 0.086 0.000 1.393 17 G CA -0.468 44.675 45.100 0.071 0.000 0.796 17 G HN 0.373 nan 8.290 nan 0.000 0.494 18 V N 0.546 120.492 119.914 0.054 0.000 2.680 18 V HA 0.741 4.860 4.120 -0.000 0.000 0.309 18 V C -0.893 175.224 176.094 0.037 0.000 1.052 18 V CA -0.705 61.593 62.300 -0.004 0.000 0.908 18 V CB 1.300 33.087 31.823 -0.060 0.000 1.001 18 V HN 0.932 nan 8.190 nan 0.000 0.431 19 Y N 2.645 122.904 120.300 -0.069 0.000 2.499 19 Y HA 0.904 5.454 4.550 -0.000 0.000 0.347 19 Y C -0.905 174.901 175.900 -0.157 0.000 0.987 19 Y CA -1.681 56.332 58.100 -0.145 0.000 1.044 19 Y CB 1.608 39.957 38.460 -0.186 0.000 1.245 19 Y HN 0.423 nan 8.280 nan 0.000 0.461 20 I N 3.964 124.475 120.570 -0.098 0.000 2.503 20 I HA 0.284 4.453 4.170 -0.000 0.000 0.282 20 I C -1.382 174.660 176.117 -0.124 0.000 1.059 20 I CA -0.422 60.808 61.300 -0.116 0.000 1.081 20 I CB 1.102 39.008 38.000 -0.156 0.000 1.210 20 I HN 0.512 nan 8.210 nan 0.000 0.450 21 F N 5.487 125.477 119.950 0.068 0.000 2.412 21 F HA 0.461 4.987 4.527 -0.000 0.000 0.348 21 F C 0.622 176.430 175.800 0.013 0.000 1.102 21 F CA 0.064 58.087 58.000 0.039 0.000 1.196 21 F CB 0.872 39.912 39.000 0.067 0.000 1.144 21 F HN 0.283 nan 8.300 nan 0.000 0.541 22 K N 2.017 122.512 120.400 0.158 0.000 2.443 22 K HA 0.385 4.705 4.320 -0.000 0.000 0.251 22 K C -1.261 175.384 176.600 0.075 0.000 0.972 22 K CA -1.134 55.193 56.287 0.067 0.000 0.833 22 K CB 2.638 35.127 32.500 -0.018 0.000 1.317 22 K HN 0.589 nan 8.250 nan 0.000 0.441 23 N N 1.454 120.182 118.700 0.048 0.000 2.430 23 N HA 0.110 4.849 4.740 -0.000 0.000 0.290 23 N C -1.165 174.355 175.510 0.017 0.000 1.063 23 N CA -0.382 52.691 53.050 0.037 0.000 0.883 23 N CB 0.767 39.283 38.487 0.049 0.000 1.465 23 N HN 0.555 nan 8.380 nan 0.000 0.493 24 K N 2.320 122.726 120.400 0.011 0.000 3.148 24 K HA -0.237 4.083 4.320 -0.000 0.000 0.267 24 K C 0.707 177.306 176.600 -0.001 0.000 0.996 24 K CA 0.748 57.037 56.287 0.005 0.000 0.737 24 K CB -1.587 30.917 32.500 0.007 0.000 1.308 24 K HN 1.046 nan 8.250 nan 0.000 0.470 25 G N -1.537 107.257 108.800 -0.010 0.000 2.179 25 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 25 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 25 G C 0.156 175.031 174.900 -0.041 0.000 0.977 25 G CA 0.195 45.281 45.100 -0.023 0.000 0.641 25 G HN 0.286 nan 8.290 nan 0.000 0.533 26 V N 1.910 121.805 119.914 -0.031 0.000 2.370 26 V HA 0.480 4.600 4.120 -0.000 0.000 0.283 26 V C -1.868 174.189 176.094 -0.062 0.000 1.023 26 V CA -1.845 60.431 62.300 -0.040 0.000 0.857 26 V CB 1.800 33.622 31.823 -0.002 0.000 0.985 26 V HN 0.062 nan 8.190 nan 0.000 0.443 27 P HA 0.164 nan 4.420 nan 0.000 0.264 27 P C 0.701 178.006 177.300 0.008 0.000 1.193 27 P CA 0.236 63.262 63.100 -0.123 0.000 0.763 27 P CB 0.440 31.953 31.700 -0.312 0.000 0.810 28 I N -0.076 120.562 120.570 0.113 0.000 4.187 28 I HA 0.394 4.564 4.170 -0.000 0.000 0.326 28 I C -0.355 175.993 176.117 0.385 0.000 1.302 28 I CA 0.188 61.610 61.300 0.205 0.000 1.196 28 I CB 0.333 38.487 38.000 0.257 0.000 1.095 28 I HN 0.104 nan 8.210 nan 0.000 0.411 29 Y N 1.625 122.050 120.300 0.210 0.000 2.436 29 Y HA 0.661 5.211 4.550 -0.000 0.000 0.327 29 Y C -1.717 174.256 175.900 0.122 0.000 1.138 29 Y CA -1.304 56.921 58.100 0.208 0.000 1.042 29 Y CB 1.642 40.261 38.460 0.265 0.000 1.302 29 Y HN -0.044 nan 8.280 nan 0.000 0.439 30 I N 5.350 125.507 120.570 -0.688 0.000 2.465 30 I HA 0.811 4.980 4.170 -0.000 0.000 0.291 30 I C 0.147 175.674 176.117 -0.982 0.000 1.014 30 I CA -0.703 60.221 61.300 -0.627 0.000 1.093 30 I CB 2.057 39.840 38.000 -0.361 0.000 1.267 30 I HN 0.788 nan 8.210 nan 0.000 0.431 31 G N 4.681 112.841 108.800 -1.067 0.000 2.725 31 G HA2 0.673 4.633 3.960 -0.000 0.000 0.288 31 G HA3 0.673 4.633 3.960 -0.000 0.000 0.288 31 G C -1.667 172.825 174.900 -0.680 0.000 1.399 31 G CA -0.689 43.888 45.100 -0.872 0.000 0.859 31 G HN 0.608 nan 8.290 nan 0.000 0.479 32 K N -1.538 118.754 120.400 -0.180 0.000 2.350 32 K HA 0.892 5.211 4.320 -0.000 0.000 0.241 32 K C -0.903 175.842 176.600 0.242 0.000 0.994 32 K CA -0.923 55.383 56.287 0.032 0.000 0.839 32 K CB 2.594 35.098 32.500 0.006 0.000 1.244 32 K HN 1.014 nan 8.250 nan 0.000 0.443 33 A N 1.112 124.063 122.820 0.218 0.000 2.520 33 A HA 0.334 4.653 4.320 -0.000 0.000 0.298 33 A C -0.246 177.419 177.584 0.135 0.000 1.051 33 A CA -0.909 51.252 52.037 0.207 0.000 0.690 33 A CB 1.758 20.896 19.000 0.230 0.000 1.281 33 A HN 0.828 nan 8.150 nan 0.000 0.402 34 K N 0.335 120.803 120.400 0.113 0.000 2.103 34 K HA 0.011 4.330 4.320 -0.000 0.000 0.204 34 K C 0.121 176.763 176.600 0.070 0.000 1.052 34 K CA 1.040 57.378 56.287 0.084 0.000 0.945 34 K CB 0.067 32.610 32.500 0.073 0.000 0.722 34 K HN 0.591 nan 8.250 nan 0.000 0.443 35 R N 0.877 121.421 120.500 0.072 0.000 2.473 35 R HA 0.230 4.570 4.340 -0.000 0.000 0.303 35 R C 0.571 176.905 176.300 0.057 0.000 1.002 35 R CA -0.230 55.903 56.100 0.055 0.000 0.884 35 R CB 1.206 31.531 30.300 0.041 0.000 1.173 35 R HN -0.011 nan 8.270 nan 0.000 0.464 36 L N 1.035 122.289 121.223 0.051 0.000 2.043 36 L HA -0.308 4.032 4.340 -0.000 0.000 0.212 36 L C 2.369 179.238 176.870 -0.002 0.000 1.075 36 L CA 2.182 57.042 54.840 0.033 0.000 0.752 36 L CB -0.421 41.651 42.059 0.022 0.000 0.891 36 L HN 0.705 nan 8.230 nan 0.000 0.432 37 S N 0.052 115.755 115.700 0.004 0.000 2.359 37 S HA -0.241 4.229 4.470 -0.000 0.000 0.223 37 S C 1.782 176.388 174.600 0.010 0.000 1.039 37 S CA 1.753 59.953 58.200 0.001 0.000 1.042 37 S CB -0.685 62.518 63.200 0.006 0.000 0.915 37 S HN 0.427 nan 8.310 nan 0.000 0.439 38 N N 1.709 120.422 118.700 0.022 0.000 2.106 38 N HA -0.023 4.717 4.740 -0.000 0.000 0.188 38 N C 1.907 177.439 175.510 0.037 0.000 1.029 38 N CA 1.482 54.548 53.050 0.028 0.000 0.848 38 N CB -0.591 37.916 38.487 0.033 0.000 1.007 38 N HN 0.435 nan 8.380 nan 0.000 0.423 39 R N 1.165 121.696 120.500 0.051 0.000 2.075 39 R HA 0.132 4.472 4.340 -0.000 0.000 0.232 39 R C 2.086 178.435 176.300 0.081 0.000 1.126 39 R CA 0.963 57.111 56.100 0.080 0.000 0.963 39 R CB -0.742 29.643 30.300 0.142 0.000 0.858 39 R HN 0.210 nan 8.270 nan 0.000 0.435 40 L N -0.125 121.092 121.223 -0.009 0.000 2.141 40 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 40 L C 2.465 179.421 176.870 0.143 0.000 1.094 40 L CA 1.251 56.094 54.840 0.006 0.000 0.763 40 L CB -0.303 41.660 42.059 -0.159 0.000 0.908 40 L HN 0.172 nan 8.230 nan 0.000 0.437 41 R N -0.194 120.348 120.500 0.071 0.000 2.148 41 R HA -0.126 4.214 4.340 -0.000 0.000 0.227 41 R C 2.581 178.918 176.300 0.061 0.000 1.103 41 R CA 1.354 57.491 56.100 0.062 0.000 0.983 41 R CB -0.283 30.035 30.300 0.030 0.000 0.874 41 R HN 0.457 nan 8.270 nan 0.000 0.451 42 S N -0.209 115.514 115.700 0.038 0.000 2.419 42 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 42 S C 1.612 176.130 174.600 -0.136 0.000 1.016 42 S CA 0.902 59.063 58.200 -0.066 0.000 0.974 42 S CB -0.395 62.728 63.200 -0.129 0.000 0.786 42 S HN 0.357 nan 8.310 nan 0.000 0.492 43 Y N 1.731 122.015 120.300 -0.026 0.000 2.497 43 Y HA 0.216 4.766 4.550 -0.000 0.000 0.292 43 Y C 2.085 177.969 175.900 -0.026 0.000 1.137 43 Y CA 0.578 58.653 58.100 -0.043 0.000 1.285 43 Y CB -0.373 38.075 38.460 -0.020 0.000 0.991 43 Y HN 0.259 nan 8.280 nan 0.000 0.556 44 L N -0.470 120.819 121.223 0.109 0.000 2.217 44 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 44 L C 0.119 177.014 176.870 0.042 0.000 1.107 44 L CA 0.853 55.736 54.840 0.072 0.000 0.783 44 L CB -0.205 41.888 42.059 0.057 0.000 0.919 44 L HN 0.164 nan 8.230 nan 0.000 0.442 45 N N 0.669 119.375 118.700 0.010 0.000 2.851 45 N HA 0.250 4.989 4.740 -0.000 0.000 0.248 45 N C -2.516 172.971 175.510 -0.038 0.000 1.221 45 N CA -1.088 51.958 53.050 -0.007 0.000 0.847 45 N CB 1.077 39.555 38.487 -0.015 0.000 1.150 45 N HN -0.038 nan 8.380 nan 0.000 0.507 46 P HA 0.102 nan 4.420 nan 0.000 0.271 46 P C 0.456 177.713 177.300 -0.072 0.000 1.233 46 P CA -0.042 63.028 63.100 -0.050 0.000 0.764 46 P CB 1.267 33.002 31.700 0.060 0.000 0.825 47 Q N 0.934 120.670 119.800 -0.107 0.000 2.389 47 Q HA 0.047 4.386 4.340 -0.000 0.000 0.204 47 Q C 0.967 176.919 176.000 -0.080 0.000 0.944 47 Q CA 0.982 56.732 55.803 -0.088 0.000 0.908 47 Q CB 0.118 28.800 28.738 -0.092 0.000 1.002 47 Q HN 0.637 nan 8.270 nan 0.000 0.493 48 T N -3.993 110.508 114.554 -0.087 0.000 2.883 48 T HA 0.332 4.682 4.350 -0.000 0.000 0.301 48 T C 0.741 175.414 174.700 -0.045 0.000 1.158 48 T CA -0.796 61.263 62.100 -0.069 0.000 1.007 48 T CB 1.897 70.719 68.868 -0.075 0.000 1.186 48 T HN -0.198 nan 8.240 nan 0.000 0.499 49 E N 0.653 120.837 120.200 -0.028 0.000 2.110 49 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 49 E C 1.787 178.395 176.600 0.013 0.000 0.988 49 E CA 1.193 57.605 56.400 0.020 0.000 0.804 49 E CB -0.065 29.644 29.700 0.015 0.000 0.745 49 E HN 0.752 nan 8.360 nan 0.000 0.458 50 K N 1.054 121.419 120.400 -0.058 0.000 2.057 50 K HA -0.117 4.202 4.320 -0.000 0.000 0.207 50 K C 2.161 178.583 176.600 -0.297 0.000 1.049 50 K CA 1.073 57.261 56.287 -0.165 0.000 0.931 50 K CB 0.050 32.485 32.500 -0.108 0.000 0.714 50 K HN -0.095 nan 8.250 nan 0.000 0.440 51 V N 1.170 120.948 119.914 -0.226 0.000 2.343 51 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 51 V C 2.061 178.055 176.094 -0.166 0.000 1.051 51 V CA 1.897 64.040 62.300 -0.261 0.000 1.036 51 V CB -0.655 30.972 31.823 -0.328 0.000 0.654 51 V HN 0.351 nan 8.190 nan 0.000 0.451 52 F N 1.480 121.303 119.950 -0.211 0.000 2.065 52 F HA -0.235 4.291 4.527 -0.000 0.000 0.298 52 F C 2.593 178.273 175.800 -0.200 0.000 1.112 52 F CA 1.962 59.864 58.000 -0.163 0.000 1.212 52 F CB -0.390 38.539 39.000 -0.118 0.000 0.975 52 F HN -0.011 nan 8.300 nan 0.000 0.476 53 R N 0.272 120.588 120.500 -0.306 0.000 2.083 53 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 53 R C 2.315 178.265 176.300 -0.584 0.000 1.137 53 R CA 2.124 57.961 56.100 -0.438 0.000 0.951 53 R CB -0.780 29.323 30.300 -0.329 0.000 0.851 53 R HN 0.372 nan 8.270 nan 0.000 0.434 54 I N 0.121 120.238 120.570 -0.755 0.000 2.151 54 I HA -0.236 3.933 4.170 -0.000 0.000 0.243 54 I C 2.522 178.253 176.117 -0.644 0.000 1.080 54 I CA 1.714 62.574 61.300 -0.733 0.000 1.339 54 I CB -0.607 36.940 38.000 -0.755 0.000 1.039 54 I HN 0.348 nan 8.210 nan 0.000 0.409 55 G N -0.301 108.149 108.800 -0.584 0.000 2.484 55 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.218 55 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.218 55 G C 1.560 176.259 174.900 -0.335 0.000 1.130 55 G CA 0.357 45.186 45.100 -0.451 0.000 0.784 55 G HN 0.269 nan 8.290 nan 0.000 0.543 56 E N 0.254 120.184 120.200 -0.451 0.000 2.140 56 E HA -0.013 4.336 4.350 -0.000 0.000 0.191 56 E C 2.133 178.606 176.600 -0.212 0.000 0.973 56 E CA 0.512 56.680 56.400 -0.386 0.000 0.829 56 E CB -0.124 29.196 29.700 -0.632 0.000 0.781 56 E HN 0.640 nan 8.360 nan 0.000 0.466 57 E N 0.933 121.024 120.200 -0.182 0.000 2.152 57 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 57 E C 0.383 176.978 176.600 -0.008 0.000 0.983 57 E CA 0.246 56.615 56.400 -0.052 0.000 0.818 57 E CB 0.158 29.886 29.700 0.047 0.000 0.758 57 E HN 0.069 nan 8.360 nan 0.000 0.467 58 A N 1.861 124.672 122.820 -0.014 0.000 2.498 58 A HA -0.026 4.294 4.320 -0.000 0.000 0.239 58 A C 0.278 177.895 177.584 0.055 0.000 1.068 58 A CA 0.444 52.528 52.037 0.078 0.000 0.766 58 A CB 0.203 19.329 19.000 0.210 0.000 1.003 58 A HN 0.429 nan 8.150 nan 0.000 0.497 59 D N 0.402 120.835 120.400 0.055 0.000 2.433 59 D HA 0.144 4.784 4.640 -0.000 0.000 0.211 59 D C 0.241 176.558 176.300 0.029 0.000 1.114 59 D CA 0.243 54.262 54.000 0.033 0.000 0.837 59 D CB 0.269 41.080 40.800 0.018 0.000 0.984 59 D HN 0.660 nan 8.370 nan 0.000 0.505 60 E N -0.371 119.856 120.200 0.044 0.000 2.375 60 E HA 0.444 4.793 4.350 -0.000 0.000 0.280 60 E C -2.179 174.412 176.600 -0.015 0.000 0.972 60 E CA -1.008 55.395 56.400 0.005 0.000 0.782 60 E CB 1.845 31.537 29.700 -0.014 0.000 1.229 60 E HN 0.023 nan 8.360 nan 0.000 0.439 61 L N 3.083 124.244 121.223 -0.103 0.000 2.376 61 L HA 0.501 4.841 4.340 -0.000 0.000 0.275 61 L C -1.194 175.552 176.870 -0.207 0.000 0.987 61 L CA -0.215 54.459 54.840 -0.277 0.000 0.828 61 L CB 1.678 43.491 42.059 -0.410 0.000 1.249 61 L HN 0.631 nan 8.230 nan 0.000 0.409 62 E N 2.774 122.856 120.200 -0.197 0.000 2.191 62 E HA 0.645 4.995 4.350 -0.000 0.000 0.278 62 E C -1.142 175.385 176.600 -0.122 0.000 0.972 62 E CA -0.515 55.806 56.400 -0.133 0.000 0.804 62 E CB 1.265 30.900 29.700 -0.108 0.000 1.110 62 E HN 0.731 nan 8.360 nan 0.000 0.394 63 T N 1.667 116.171 114.554 -0.083 0.000 2.863 63 T HA 0.606 4.956 4.350 -0.000 0.000 0.285 63 T C -0.132 174.553 174.700 -0.025 0.000 1.009 63 T CA -0.812 61.263 62.100 -0.043 0.000 0.989 63 T CB 0.777 69.618 68.868 -0.044 0.000 1.004 63 T HN 0.376 nan 8.240 nan 0.000 0.455 64 I N 2.641 123.207 120.570 -0.006 0.000 2.411 64 I HA 0.343 4.513 4.170 -0.000 0.000 0.284 64 I C -0.370 175.754 176.117 0.012 0.000 1.012 64 I CA -1.255 60.043 61.300 -0.003 0.000 1.119 64 I CB 2.031 40.028 38.000 -0.006 0.000 1.261 64 I HN 0.442 nan 8.210 nan 0.000 0.448 65 V N 7.050 126.969 119.914 0.010 0.000 2.555 65 V HA 0.277 4.396 4.120 -0.000 0.000 0.286 65 V C 0.382 176.487 176.094 0.018 0.000 1.044 65 V CA -0.337 61.973 62.300 0.017 0.000 1.026 65 V CB 1.358 33.188 31.823 0.011 0.000 0.981 65 V HN 0.553 nan 8.190 nan 0.000 0.480 66 V N 3.438 123.367 119.914 0.025 0.000 3.158 66 V HA 0.503 4.623 4.120 -0.000 0.000 0.315 66 V C 0.789 176.899 176.094 0.026 0.000 1.148 66 V CA -0.858 61.457 62.300 0.025 0.000 1.042 66 V CB 2.005 33.847 31.823 0.031 0.000 1.101 66 V HN 0.688 nan 8.190 nan 0.000 0.448 67 M N 1.597 121.212 119.600 0.025 0.000 2.175 67 M HA 0.089 4.569 4.480 -0.000 0.000 0.264 67 M C 0.470 176.785 176.300 0.025 0.000 1.063 67 M CA 2.082 57.395 55.300 0.022 0.000 1.119 67 M CB -0.366 32.246 32.600 0.020 0.000 1.377 67 M HN 1.063 nan 8.290 nan 0.000 0.415 68 N N -2.134 116.586 118.700 0.033 0.000 3.261 68 N HA 0.100 4.840 4.740 -0.000 0.000 0.248 68 N C -0.556 174.984 175.510 0.050 0.000 1.498 68 N CA -0.708 52.363 53.050 0.036 0.000 0.884 68 N CB 0.428 38.932 38.487 0.027 0.000 1.428 68 N HN -0.111 nan 8.380 nan 0.000 0.517 69 E N -0.373 119.858 120.200 0.052 0.000 2.150 69 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 69 E C 1.096 177.754 176.600 0.097 0.000 0.985 69 E CA 0.877 57.322 56.400 0.075 0.000 0.814 69 E CB -0.059 29.679 29.700 0.063 0.000 0.752 69 E HN 0.385 nan 8.360 nan 0.000 0.466 70 R N 0.772 121.310 120.500 0.063 0.000 2.081 70 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 70 R C 2.326 178.695 176.300 0.114 0.000 1.131 70 R CA 1.285 57.425 56.100 0.067 0.000 0.960 70 R CB -0.182 30.131 30.300 0.022 0.000 0.856 70 R HN 0.202 nan 8.270 nan 0.000 0.436 71 E N 0.673 120.922 120.200 0.081 0.000 2.106 71 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 71 E C 1.974 178.624 176.600 0.083 0.000 0.984 71 E CA 0.946 57.390 56.400 0.073 0.000 0.806 71 E CB 0.003 29.730 29.700 0.047 0.000 0.750 71 E HN 0.354 nan 8.360 nan 0.000 0.458 72 A N 0.749 123.623 122.820 0.090 0.000 1.908 72 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 72 A C 1.989 179.623 177.584 0.082 0.000 1.181 72 A CA 1.440 53.523 52.037 0.077 0.000 0.627 72 A CB -0.956 18.097 19.000 0.089 0.000 0.818 72 A HN 0.504 nan 8.150 nan 0.000 0.445 73 F N 0.031 119.984 119.950 0.005 0.000 2.069 73 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 73 F C 2.021 177.818 175.800 -0.006 0.000 1.113 73 F CA 2.098 60.099 58.000 0.002 0.000 1.214 73 F CB -0.166 38.838 39.000 0.007 0.000 0.978 73 F HN 0.254 nan 8.300 nan 0.000 0.474 74 I N -0.731 119.955 120.570 0.194 0.000 2.406 74 I HA -0.177 3.993 4.170 -0.000 0.000 0.249 74 I C 2.110 178.217 176.117 -0.016 0.000 1.122 74 I CA 0.808 62.161 61.300 0.089 0.000 1.431 74 I CB -0.195 37.889 38.000 0.139 0.000 1.087 74 I HN 0.273 nan 8.210 nan 0.000 0.424 75 L N 1.063 122.282 121.223 -0.006 0.000 2.046 75 L HA -0.224 4.115 4.340 -0.000 0.000 0.208 75 L C 2.409 179.237 176.870 -0.070 0.000 1.077 75 L CA 2.032 56.856 54.840 -0.025 0.000 0.747 75 L CB -0.938 41.116 42.059 -0.009 0.000 0.896 75 L HN 0.342 nan 8.230 nan 0.000 0.432 76 E N -0.429 119.703 120.200 -0.114 0.000 2.058 76 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 76 E C 2.053 178.539 176.600 -0.191 0.000 0.997 76 E CA 1.329 57.625 56.400 -0.173 0.000 0.801 76 E CB -0.166 29.404 29.700 -0.217 0.000 0.746 76 E HN 0.602 nan 8.360 nan 0.000 0.450 77 A N 1.416 124.089 122.820 -0.245 0.000 1.883 77 A HA -0.238 4.081 4.320 -0.000 0.000 0.217 77 A C 1.948 179.456 177.584 -0.125 0.000 1.186 77 A CA 1.854 53.759 52.037 -0.219 0.000 0.624 77 A CB -0.702 18.141 19.000 -0.262 0.000 0.822 77 A HN 0.282 nan 8.150 nan 0.000 0.444 78 N N 0.049 118.693 118.700 -0.093 0.000 2.120 78 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 78 N C 1.619 177.090 175.510 -0.064 0.000 1.024 78 N CA 1.329 54.340 53.050 -0.067 0.000 0.852 78 N CB -0.475 37.985 38.487 -0.046 0.000 1.003 78 N HN 0.518 nan 8.380 nan 0.000 0.424 79 L N 0.303 121.503 121.223 -0.038 0.000 2.156 79 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 79 L C 2.040 178.944 176.870 0.057 0.000 1.095 79 L CA 0.589 55.456 54.840 0.046 0.000 0.770 79 L CB -0.263 41.843 42.059 0.079 0.000 0.914 79 L HN 0.106 nan 8.230 nan 0.000 0.439 80 I N -0.101 120.448 120.570 -0.036 0.000 2.252 80 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 80 I C 2.514 178.608 176.117 -0.038 0.000 1.102 80 I CA 1.375 62.646 61.300 -0.048 0.000 1.385 80 I CB -0.230 37.705 38.000 -0.109 0.000 1.064 80 I HN 0.194 nan 8.210 nan 0.000 0.414 81 K N 0.727 121.089 120.400 -0.064 0.000 2.057 81 K HA -0.242 4.078 4.320 -0.000 0.000 0.207 81 K C 2.182 178.722 176.600 -0.100 0.000 1.049 81 K CA 1.404 57.649 56.287 -0.070 0.000 0.931 81 K CB -0.161 32.297 32.500 -0.070 0.000 0.714 81 K HN 0.216 nan 8.250 nan 0.000 0.440 82 K N 0.100 120.405 120.400 -0.158 0.000 2.025 82 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 82 K C 1.506 177.886 176.600 -0.366 0.000 1.049 82 K CA 1.505 57.597 56.287 -0.325 0.000 0.933 82 K CB 0.035 32.212 32.500 -0.538 0.000 0.714 82 K HN 0.175 nan 8.250 nan 0.000 0.438 83 Y N -0.043 120.228 120.300 -0.048 0.000 2.481 83 Y HA 0.226 4.775 4.550 -0.000 0.000 0.258 83 Y C -0.076 175.801 175.900 -0.039 0.000 1.103 83 Y CA -0.613 57.462 58.100 -0.041 0.000 1.287 83 Y CB 0.711 39.145 38.460 -0.044 0.000 1.108 83 Y HN -0.114 nan 8.280 nan 0.000 0.529 84 R N 0.344 120.889 120.500 0.075 0.000 3.038 84 R HA -0.163 4.176 4.340 -0.000 0.000 0.242 84 R C -2.934 173.391 176.300 0.042 0.000 0.866 84 R CA 0.032 56.153 56.100 0.034 0.000 0.601 84 R CB -2.278 28.028 30.300 0.009 0.000 1.107 84 R HN 0.279 nan 8.270 nan 0.000 0.492 85 P HA 0.079 nan 4.420 nan 0.000 0.271 85 P C 1.074 178.389 177.300 0.025 0.000 1.218 85 P CA -0.426 62.701 63.100 0.044 0.000 0.780 85 P CB 0.747 32.473 31.700 0.043 0.000 0.901 86 K N 1.472 121.849 120.400 -0.037 0.000 2.052 86 K HA -0.241 4.079 4.320 -0.000 0.000 0.215 86 K C 0.904 177.383 176.600 -0.202 0.000 1.053 86 K CA 2.002 58.167 56.287 -0.203 0.000 0.934 86 K CB -0.345 31.899 32.500 -0.426 0.000 0.717 86 K HN 0.478 nan 8.250 nan 0.000 0.450 87 Y N 0.020 120.412 120.300 0.154 0.000 2.466 87 Y HA 0.154 4.704 4.550 -0.000 0.000 0.272 87 Y C -0.093 175.995 175.900 0.313 0.000 1.169 87 Y CA -0.292 57.933 58.100 0.209 0.000 1.285 87 Y CB 0.052 38.634 38.460 0.204 0.000 1.078 87 Y HN 0.041 nan 8.280 nan 0.000 0.523 88 N N 0.003 118.892 118.700 0.315 0.000 2.499 88 N HA 0.326 5.066 4.740 -0.000 0.000 0.281 88 N C -0.172 175.414 175.510 0.126 0.000 1.098 88 N CA -0.401 52.765 53.050 0.193 0.000 0.979 88 N CB 1.505 39.995 38.487 0.005 0.000 1.121 88 N HN -0.024 nan 8.380 nan 0.000 0.466 89 V N 0.000 119.986 119.914 0.120 0.000 2.409 89 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 89 V CA 0.000 62.347 62.300 0.079 0.000 1.235 89 V CB 0.000 31.872 31.823 0.081 0.000 1.184 89 V HN 0.000 nan 8.190 nan 0.000 0.556