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 1ycz_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 -0.041 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.018 0.000 1.302 2 K N 2.320 122.718 120.400 -0.004 0.000 2.489 2 K HA -0.059 4.261 4.320 -0.000 0.000 0.278 2 K C 0.639 177.246 176.600 0.011 0.000 1.000 2 K CA 0.221 56.511 56.287 0.005 0.000 1.012 2 K CB 0.752 33.257 32.500 0.009 0.000 0.903 2 K HN 0.605 nan 8.250 nan 0.000 0.485 3 E N 4.028 124.233 120.200 0.008 0.000 2.118 3 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 3 E C 1.502 178.107 176.600 0.007 0.000 0.992 3 E CA 1.927 58.332 56.400 0.009 0.000 0.804 3 E CB 0.073 29.777 29.700 0.007 0.000 0.741 3 E HN 0.594 nan 8.360 nan 0.000 0.458 4 K N -0.048 120.355 120.400 0.004 0.000 2.211 4 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 4 K C 2.096 178.695 176.600 -0.003 0.000 1.050 4 K CA 1.593 57.879 56.287 -0.001 0.000 0.945 4 K CB -0.296 32.201 32.500 -0.004 0.000 0.732 4 K HN 0.217 nan 8.250 nan 0.000 0.451 5 I N 1.108 121.684 120.570 0.009 0.000 2.333 5 I HA -0.118 4.052 4.170 -0.000 0.000 0.246 5 I C 2.914 179.043 176.117 0.020 0.000 1.106 5 I CA 0.707 62.017 61.300 0.017 0.000 1.411 5 I CB -0.233 37.807 38.000 0.067 0.000 1.082 5 I HN 0.202 nan 8.210 nan 0.000 0.420 6 R N 1.766 122.282 120.500 0.026 0.000 2.091 6 R HA -0.239 4.100 4.340 -0.000 0.000 0.238 6 R C 2.344 178.650 176.300 0.010 0.000 1.136 6 R CA 1.812 57.927 56.100 0.026 0.000 0.959 6 R CB -0.165 30.149 30.300 0.024 0.000 0.856 6 R HN 0.195 nan 8.270 nan 0.000 0.437 7 K N 0.696 121.098 120.400 0.003 0.000 2.032 7 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 7 K C 2.105 178.697 176.600 -0.013 0.000 1.048 7 K CA 1.992 58.277 56.287 -0.004 0.000 0.927 7 K CB -0.074 32.423 32.500 -0.005 0.000 0.712 7 K HN 0.038 nan 8.250 nan 0.000 0.441 8 K N 0.779 121.165 120.400 -0.023 0.000 2.057 8 K HA -0.086 4.233 4.320 -0.000 0.000 0.207 8 K C 1.996 178.566 176.600 -0.050 0.000 1.049 8 K CA 1.376 57.638 56.287 -0.043 0.000 0.931 8 K CB -0.084 32.377 32.500 -0.064 0.000 0.714 8 K HN 0.170 nan 8.250 nan 0.000 0.440 9 I N 0.738 121.283 120.570 -0.042 0.000 2.179 9 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 9 I C 1.980 178.085 176.117 -0.019 0.000 1.088 9 I CA 1.218 62.496 61.300 -0.038 0.000 1.357 9 I CB -0.180 37.821 38.000 0.001 0.000 1.051 9 I HN 0.188 nan 8.210 nan 0.000 0.409 10 L N -0.060 121.159 121.223 -0.008 0.000 2.291 10 L HA -0.143 4.197 4.340 -0.000 0.000 0.214 10 L C 2.176 179.042 176.870 -0.007 0.000 1.120 10 L CA 0.877 55.715 54.840 -0.003 0.000 0.799 10 L CB -0.238 41.822 42.059 0.002 0.000 0.925 10 L HN 0.285 nan 8.230 nan 0.000 0.446 11 L N -0.432 120.783 121.223 -0.014 0.000 2.558 11 L HA 0.183 4.523 4.340 -0.000 0.000 0.225 11 L C 1.363 178.223 176.870 -0.017 0.000 1.128 11 L CA -0.527 54.305 54.840 -0.014 0.000 0.868 11 L CB -0.228 41.821 42.059 -0.015 0.000 1.006 11 L HN 0.099 nan 8.230 nan 0.000 0.454 12 A N 1.726 124.532 122.820 -0.024 0.000 2.531 12 A HA 0.267 4.587 4.320 -0.000 0.000 0.236 12 A C -2.044 175.533 177.584 -0.012 0.000 1.062 12 A CA -0.773 51.248 52.037 -0.026 0.000 0.760 12 A CB -0.532 18.442 19.000 -0.044 0.000 0.995 12 A HN -0.017 nan 8.150 nan 0.000 0.501 13 P HA 0.185 nan 4.420 nan 0.000 0.276 13 P C -0.587 176.718 177.300 0.009 0.000 1.252 13 P CA -0.391 62.711 63.100 0.002 0.000 0.802 13 P CB 0.620 32.322 31.700 0.004 0.000 1.035 14 E N 1.158 121.365 120.200 0.011 0.000 2.148 14 E HA 0.108 4.458 4.350 -0.000 0.000 0.308 14 E C -0.072 176.541 176.600 0.022 0.000 1.278 14 E CA 0.108 56.518 56.400 0.017 0.000 1.368 14 E CB 0.017 29.726 29.700 0.015 0.000 1.229 14 E HN 0.311 nan 8.360 nan 0.000 0.494 15 E N 1.405 121.621 120.200 0.026 0.000 2.383 15 E HA 0.324 4.674 4.350 -0.000 0.000 0.275 15 E C -2.597 174.028 176.600 0.043 0.000 0.918 15 E CA -2.339 54.079 56.400 0.030 0.000 0.764 15 E CB 1.899 31.613 29.700 0.023 0.000 1.252 15 E HN 0.060 nan 8.360 nan 0.000 0.449 16 P HA 0.302 nan 4.420 nan 0.000 0.271 16 P C -0.193 177.144 177.300 0.062 0.000 1.218 16 P CA 0.112 63.248 63.100 0.061 0.000 0.780 16 P CB 0.890 32.623 31.700 0.055 0.000 0.901 17 G N 0.057 108.905 108.800 0.081 0.000 2.441 17 G HA2 0.451 4.411 3.960 -0.000 0.000 0.294 17 G HA3 0.451 4.411 3.960 -0.000 0.000 0.294 17 G C -1.975 172.980 174.900 0.091 0.000 1.393 17 G CA -0.457 44.687 45.100 0.075 0.000 0.796 17 G HN 0.377 nan 8.290 nan 0.000 0.494 18 V N 0.524 120.473 119.914 0.058 0.000 2.680 18 V HA 0.752 4.872 4.120 -0.000 0.000 0.309 18 V C -0.902 175.216 176.094 0.040 0.000 1.052 18 V CA -0.700 61.599 62.300 -0.000 0.000 0.908 18 V CB 1.349 33.137 31.823 -0.058 0.000 1.001 18 V HN 0.938 nan 8.190 nan 0.000 0.431 19 Y N 2.548 122.808 120.300 -0.066 0.000 2.499 19 Y HA 0.905 5.455 4.550 -0.000 0.000 0.347 19 Y C -0.951 174.854 175.900 -0.159 0.000 0.987 19 Y CA -1.677 56.336 58.100 -0.146 0.000 1.044 19 Y CB 1.608 39.955 38.460 -0.189 0.000 1.245 19 Y HN 0.413 nan 8.280 nan 0.000 0.461 20 I N 3.862 124.369 120.570 -0.105 0.000 2.503 20 I HA 0.284 4.454 4.170 -0.000 0.000 0.282 20 I C -1.343 174.691 176.117 -0.137 0.000 1.059 20 I CA -0.371 60.856 61.300 -0.122 0.000 1.081 20 I CB 1.056 38.964 38.000 -0.155 0.000 1.210 20 I HN 0.516 nan 8.210 nan 0.000 0.450 21 F N 5.560 125.554 119.950 0.072 0.000 2.412 21 F HA 0.457 4.984 4.527 -0.000 0.000 0.348 21 F C 0.647 176.456 175.800 0.015 0.000 1.102 21 F CA 0.113 58.138 58.000 0.042 0.000 1.196 21 F CB 0.803 39.846 39.000 0.071 0.000 1.144 21 F HN 0.286 nan 8.300 nan 0.000 0.541 22 K N 1.718 122.212 120.400 0.156 0.000 2.443 22 K HA 0.457 4.777 4.320 -0.000 0.000 0.251 22 K C -1.403 175.242 176.600 0.076 0.000 0.972 22 K CA -1.341 54.986 56.287 0.067 0.000 0.833 22 K CB 2.174 34.661 32.500 -0.021 0.000 1.317 22 K HN 0.394 nan 8.250 nan 0.000 0.441 23 N N 1.204 119.932 118.700 0.047 0.000 2.430 23 N HA 0.178 4.917 4.740 -0.000 0.000 0.290 23 N C -1.480 174.039 175.510 0.016 0.000 1.063 23 N CA -0.550 52.523 53.050 0.038 0.000 0.883 23 N CB 0.874 39.391 38.487 0.050 0.000 1.465 23 N HN 0.600 nan 8.380 nan 0.000 0.493 24 K N 2.584 122.990 120.400 0.010 0.000 3.156 24 K HA -0.210 4.110 4.320 -0.000 0.000 0.266 24 K C 0.715 177.313 176.600 -0.004 0.000 0.966 24 K CA 0.907 57.196 56.287 0.003 0.000 0.719 24 K CB -1.666 30.837 32.500 0.006 0.000 1.333 24 K HN 1.027 nan 8.250 nan 0.000 0.468 25 G N -1.748 107.044 108.800 -0.013 0.000 2.205 25 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.261 25 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.261 25 G C 0.157 175.028 174.900 -0.048 0.000 0.980 25 G CA 0.132 45.216 45.100 -0.027 0.000 0.632 25 G HN 0.296 nan 8.290 nan 0.000 0.533 26 V N 2.088 121.979 119.914 -0.038 0.000 2.398 26 V HA 0.486 4.606 4.120 -0.000 0.000 0.286 26 V C -1.878 174.172 176.094 -0.073 0.000 1.026 26 V CA -1.816 60.454 62.300 -0.051 0.000 0.868 26 V CB 1.774 33.592 31.823 -0.009 0.000 0.982 26 V HN 0.069 nan 8.190 nan 0.000 0.443 27 P HA 0.178 nan 4.420 nan 0.000 0.267 27 P C 0.708 178.009 177.300 0.002 0.000 1.205 27 P CA 0.193 63.212 63.100 -0.135 0.000 0.765 27 P CB 0.448 31.952 31.700 -0.327 0.000 0.828 28 I N 0.004 120.642 120.570 0.114 0.000 4.187 28 I HA 0.385 4.554 4.170 -0.000 0.000 0.326 28 I C -0.327 176.024 176.117 0.389 0.000 1.302 28 I CA 0.205 61.631 61.300 0.209 0.000 1.196 28 I CB 0.304 38.466 38.000 0.270 0.000 1.095 28 I HN 0.106 nan 8.210 nan 0.000 0.411 29 Y N 1.650 122.079 120.300 0.215 0.000 2.436 29 Y HA 0.665 5.214 4.550 -0.000 0.000 0.327 29 Y C -1.723 174.251 175.900 0.123 0.000 1.138 29 Y CA -1.285 56.944 58.100 0.215 0.000 1.042 29 Y CB 1.622 40.247 38.460 0.275 0.000 1.302 29 Y HN -0.045 nan 8.280 nan 0.000 0.439 30 I N 5.436 125.572 120.570 -0.724 0.000 2.465 30 I HA 0.806 4.976 4.170 -0.000 0.000 0.291 30 I C 0.155 175.672 176.117 -1.000 0.000 1.014 30 I CA -0.716 60.199 61.300 -0.643 0.000 1.093 30 I CB 2.055 39.835 38.000 -0.367 0.000 1.267 30 I HN 0.794 nan 8.210 nan 0.000 0.431 31 G N 4.679 112.833 108.800 -1.076 0.000 2.725 31 G HA2 0.701 4.660 3.960 -0.000 0.000 0.288 31 G HA3 0.701 4.660 3.960 -0.000 0.000 0.288 31 G C -1.640 172.846 174.900 -0.691 0.000 1.399 31 G CA -0.668 43.912 45.100 -0.867 0.000 0.859 31 G HN 0.612 nan 8.290 nan 0.000 0.479 32 K N -1.653 118.646 120.400 -0.170 0.000 2.395 32 K HA 0.894 5.214 4.320 -0.000 0.000 0.245 32 K C -0.968 175.788 176.600 0.259 0.000 1.017 32 K CA -0.966 55.344 56.287 0.039 0.000 0.852 32 K CB 2.571 35.077 32.500 0.009 0.000 1.311 32 K HN 1.056 nan 8.250 nan 0.000 0.452 33 A N 0.877 123.834 122.820 0.228 0.000 2.520 33 A HA 0.337 4.657 4.320 -0.000 0.000 0.298 33 A C -0.225 177.443 177.584 0.140 0.000 1.051 33 A CA -0.901 51.264 52.037 0.215 0.000 0.690 33 A CB 1.776 20.916 19.000 0.234 0.000 1.281 33 A HN 0.806 nan 8.150 nan 0.000 0.402 34 K N 0.249 120.719 120.400 0.117 0.000 2.103 34 K HA -0.000 4.320 4.320 -0.000 0.000 0.204 34 K C 0.104 176.748 176.600 0.073 0.000 1.052 34 K CA 1.048 57.387 56.287 0.087 0.000 0.945 34 K CB 0.063 32.608 32.500 0.075 0.000 0.722 34 K HN 0.582 nan 8.250 nan 0.000 0.443 35 R N 0.890 121.435 120.500 0.075 0.000 2.468 35 R HA 0.229 4.569 4.340 -0.000 0.000 0.302 35 R C 0.661 176.996 176.300 0.059 0.000 1.041 35 R CA -0.225 55.909 56.100 0.057 0.000 0.899 35 R CB 1.173 31.499 30.300 0.043 0.000 1.167 35 R HN -0.015 nan 8.270 nan 0.000 0.483 36 L N 0.956 122.211 121.223 0.054 0.000 2.013 36 L HA -0.327 4.013 4.340 -0.000 0.000 0.212 36 L C 2.340 179.209 176.870 -0.002 0.000 1.073 36 L CA 2.221 57.082 54.840 0.035 0.000 0.753 36 L CB -0.452 41.621 42.059 0.024 0.000 0.890 36 L HN 0.701 nan 8.230 nan 0.000 0.432 37 S N 0.019 115.721 115.700 0.005 0.000 2.359 37 S HA -0.247 4.223 4.470 -0.000 0.000 0.222 37 S C 1.792 176.398 174.600 0.010 0.000 1.038 37 S CA 1.715 59.916 58.200 0.001 0.000 1.051 37 S CB -0.740 62.464 63.200 0.007 0.000 0.944 37 S HN 0.420 nan 8.310 nan 0.000 0.433 38 N N 1.835 120.549 118.700 0.022 0.000 2.069 38 N HA -0.083 4.656 4.740 -0.000 0.000 0.191 38 N C 1.920 177.453 175.510 0.038 0.000 1.031 38 N CA 1.647 54.715 53.050 0.029 0.000 0.852 38 N CB -0.614 37.893 38.487 0.034 0.000 1.018 38 N HN 0.442 nan 8.380 nan 0.000 0.423 39 R N 1.238 121.769 120.500 0.051 0.000 2.075 39 R HA 0.126 4.465 4.340 -0.000 0.000 0.232 39 R C 2.137 178.488 176.300 0.085 0.000 1.126 39 R CA 0.996 57.145 56.100 0.081 0.000 0.963 39 R CB -0.843 29.544 30.300 0.144 0.000 0.858 39 R HN 0.235 nan 8.270 nan 0.000 0.435 40 L N -0.065 121.153 121.223 -0.008 0.000 2.141 40 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 40 L C 2.515 179.477 176.870 0.153 0.000 1.094 40 L CA 1.265 56.111 54.840 0.010 0.000 0.763 40 L CB -0.311 41.652 42.059 -0.161 0.000 0.908 40 L HN 0.169 nan 8.230 nan 0.000 0.437 41 R N -0.173 120.371 120.500 0.074 0.000 2.152 41 R HA -0.136 4.203 4.340 -0.000 0.000 0.232 41 R C 2.569 178.905 176.300 0.061 0.000 1.117 41 R CA 1.402 57.539 56.100 0.063 0.000 0.981 41 R CB -0.303 30.015 30.300 0.030 0.000 0.870 41 R HN 0.460 nan 8.270 nan 0.000 0.451 42 S N -0.279 115.445 115.700 0.040 0.000 2.419 42 S HA -0.174 4.296 4.470 -0.000 0.000 0.233 42 S C 1.574 176.087 174.600 -0.144 0.000 1.016 42 S CA 0.878 59.036 58.200 -0.069 0.000 0.974 42 S CB -0.364 62.755 63.200 -0.134 0.000 0.786 42 S HN 0.356 nan 8.310 nan 0.000 0.492 43 Y N 1.661 121.943 120.300 -0.031 0.000 2.509 43 Y HA 0.253 4.803 4.550 -0.000 0.000 0.293 43 Y C 2.041 177.922 175.900 -0.032 0.000 1.133 43 Y CA 0.450 58.520 58.100 -0.051 0.000 1.283 43 Y CB -0.354 38.085 38.460 -0.035 0.000 1.001 43 Y HN 0.262 nan 8.280 nan 0.000 0.555 44 L N -0.491 120.795 121.223 0.105 0.000 2.240 44 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 44 L C 0.099 176.993 176.870 0.040 0.000 1.106 44 L CA 0.811 55.693 54.840 0.071 0.000 0.793 44 L CB -0.181 41.912 42.059 0.056 0.000 0.927 44 L HN 0.148 nan 8.230 nan 0.000 0.446 45 N N 0.660 119.364 118.700 0.006 0.000 2.746 45 N HA 0.249 4.989 4.740 -0.000 0.000 0.250 45 N C -2.509 172.975 175.510 -0.042 0.000 1.146 45 N CA -1.106 51.938 53.050 -0.011 0.000 0.828 45 N CB 1.094 39.570 38.487 -0.018 0.000 1.158 45 N HN -0.037 nan 8.380 nan 0.000 0.519 46 P HA 0.104 nan 4.420 nan 0.000 0.271 46 P C 0.448 177.701 177.300 -0.077 0.000 1.233 46 P CA -0.057 63.009 63.100 -0.057 0.000 0.764 46 P CB 1.356 33.087 31.700 0.051 0.000 0.825 47 Q N 0.974 120.706 119.800 -0.113 0.000 2.389 47 Q HA 0.041 4.381 4.340 -0.000 0.000 0.204 47 Q C 1.014 176.965 176.000 -0.083 0.000 0.944 47 Q CA 1.041 56.788 55.803 -0.092 0.000 0.908 47 Q CB 0.108 28.788 28.738 -0.097 0.000 1.002 47 Q HN 0.645 nan 8.270 nan 0.000 0.493 48 T N -3.858 110.641 114.554 -0.090 0.000 2.883 48 T HA 0.338 4.687 4.350 -0.000 0.000 0.296 48 T C 0.785 175.457 174.700 -0.046 0.000 1.117 48 T CA -0.803 61.255 62.100 -0.070 0.000 1.006 48 T CB 1.894 70.717 68.868 -0.074 0.000 1.191 48 T HN -0.195 nan 8.240 nan 0.000 0.508 49 E N 0.650 120.833 120.200 -0.027 0.000 2.110 49 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 49 E C 1.795 178.404 176.600 0.014 0.000 0.988 49 E CA 1.192 57.604 56.400 0.021 0.000 0.804 49 E CB -0.101 29.609 29.700 0.017 0.000 0.745 49 E HN 0.743 nan 8.360 nan 0.000 0.458 50 K N 1.001 121.369 120.400 -0.054 0.000 2.057 50 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 50 K C 2.165 178.587 176.600 -0.296 0.000 1.049 50 K CA 1.078 57.269 56.287 -0.160 0.000 0.931 50 K CB 0.040 32.478 32.500 -0.103 0.000 0.714 50 K HN -0.091 nan 8.250 nan 0.000 0.440 51 V N 1.075 120.854 119.914 -0.225 0.000 2.343 51 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 51 V C 2.019 178.011 176.094 -0.170 0.000 1.051 51 V CA 1.848 63.990 62.300 -0.264 0.000 1.036 51 V CB -0.618 31.006 31.823 -0.331 0.000 0.654 51 V HN 0.349 nan 8.190 nan 0.000 0.451 52 F N 1.450 121.269 119.950 -0.218 0.000 2.069 52 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 52 F C 2.579 178.254 175.800 -0.208 0.000 1.113 52 F CA 1.824 59.721 58.000 -0.170 0.000 1.214 52 F CB -0.373 38.554 39.000 -0.121 0.000 0.978 52 F HN -0.024 nan 8.300 nan 0.000 0.474 53 R N 0.337 120.650 120.500 -0.311 0.000 2.083 53 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 53 R C 2.311 178.255 176.300 -0.593 0.000 1.137 53 R CA 2.156 57.989 56.100 -0.445 0.000 0.951 53 R CB -0.796 29.296 30.300 -0.347 0.000 0.851 53 R HN 0.372 nan 8.270 nan 0.000 0.434 54 I N 0.081 120.191 120.570 -0.767 0.000 2.163 54 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 54 I C 2.540 178.272 176.117 -0.640 0.000 1.085 54 I CA 1.705 62.560 61.300 -0.740 0.000 1.347 54 I CB -0.621 36.920 38.000 -0.766 0.000 1.044 54 I HN 0.347 nan 8.210 nan 0.000 0.408 55 G N -0.240 108.204 108.800 -0.593 0.000 2.443 55 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 55 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 55 G C 1.561 176.257 174.900 -0.340 0.000 1.131 55 G CA 0.423 45.248 45.100 -0.458 0.000 0.775 55 G HN 0.284 nan 8.290 nan 0.000 0.547 56 E N 0.165 120.091 120.200 -0.456 0.000 2.140 56 E HA -0.006 4.343 4.350 -0.000 0.000 0.191 56 E C 2.124 178.595 176.600 -0.216 0.000 0.973 56 E CA 0.462 56.628 56.400 -0.390 0.000 0.829 56 E CB -0.098 29.221 29.700 -0.636 0.000 0.781 56 E HN 0.639 nan 8.360 nan 0.000 0.466 57 E N 1.004 121.093 120.200 -0.185 0.000 2.158 57 E HA 0.024 4.373 4.350 -0.000 0.000 0.191 57 E C 0.386 176.983 176.600 -0.005 0.000 0.982 57 E CA 0.208 56.577 56.400 -0.052 0.000 0.823 57 E CB 0.175 29.904 29.700 0.049 0.000 0.766 57 E HN 0.062 nan 8.360 nan 0.000 0.468 58 A N 1.891 124.705 122.820 -0.009 0.000 2.511 58 A HA -0.026 4.294 4.320 -0.000 0.000 0.242 58 A C 0.248 177.868 177.584 0.059 0.000 1.069 58 A CA 0.441 52.530 52.037 0.087 0.000 0.763 58 A CB 0.193 19.330 19.000 0.228 0.000 1.001 58 A HN 0.422 nan 8.150 nan 0.000 0.498 59 D N 0.422 120.857 120.400 0.058 0.000 2.433 59 D HA 0.146 4.786 4.640 -0.000 0.000 0.211 59 D C 0.238 176.556 176.300 0.030 0.000 1.114 59 D CA 0.237 54.257 54.000 0.033 0.000 0.837 59 D CB 0.275 41.086 40.800 0.018 0.000 0.984 59 D HN 0.659 nan 8.370 nan 0.000 0.505 60 E N -0.317 119.910 120.200 0.045 0.000 2.375 60 E HA 0.438 4.788 4.350 -0.000 0.000 0.280 60 E C -2.167 174.422 176.600 -0.019 0.000 0.972 60 E CA -1.002 55.401 56.400 0.004 0.000 0.782 60 E CB 1.858 31.549 29.700 -0.015 0.000 1.229 60 E HN 0.026 nan 8.360 nan 0.000 0.439 61 L N 3.159 124.317 121.223 -0.109 0.000 2.376 61 L HA 0.506 4.846 4.340 -0.000 0.000 0.275 61 L C -1.164 175.577 176.870 -0.214 0.000 0.987 61 L CA -0.209 54.459 54.840 -0.287 0.000 0.828 61 L CB 1.682 43.487 42.059 -0.423 0.000 1.249 61 L HN 0.634 nan 8.230 nan 0.000 0.409 62 E N 2.763 122.841 120.200 -0.204 0.000 2.179 62 E HA 0.664 5.014 4.350 -0.000 0.000 0.275 62 E C -1.156 175.371 176.600 -0.122 0.000 0.945 62 E CA -0.523 55.797 56.400 -0.134 0.000 0.792 62 E CB 1.281 30.915 29.700 -0.109 0.000 1.125 62 E HN 0.730 nan 8.360 nan 0.000 0.397 63 T N 1.571 116.076 114.554 -0.082 0.000 2.887 63 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 63 T C -0.136 174.550 174.700 -0.023 0.000 1.021 63 T CA -0.819 61.257 62.100 -0.041 0.000 1.000 63 T CB 0.818 69.660 68.868 -0.043 0.000 1.034 63 T HN 0.379 nan 8.240 nan 0.000 0.467 64 I N 2.409 122.977 120.570 -0.003 0.000 2.439 64 I HA 0.343 4.513 4.170 -0.000 0.000 0.283 64 I C -0.409 175.716 176.117 0.013 0.000 1.023 64 I CA -1.272 60.028 61.300 -0.001 0.000 1.100 64 I CB 2.091 40.088 38.000 -0.005 0.000 1.238 64 I HN 0.445 nan 8.210 nan 0.000 0.445 65 V N 7.020 126.940 119.914 0.011 0.000 2.555 65 V HA 0.263 4.383 4.120 -0.000 0.000 0.286 65 V C 0.386 176.491 176.094 0.019 0.000 1.044 65 V CA -0.332 61.978 62.300 0.018 0.000 1.026 65 V CB 1.310 33.140 31.823 0.012 0.000 0.981 65 V HN 0.553 nan 8.190 nan 0.000 0.480 66 V N 3.466 123.396 119.914 0.026 0.000 3.158 66 V HA 0.504 4.624 4.120 -0.000 0.000 0.315 66 V C 0.781 176.891 176.094 0.027 0.000 1.148 66 V CA -0.859 61.457 62.300 0.026 0.000 1.042 66 V CB 2.018 33.861 31.823 0.033 0.000 1.101 66 V HN 0.685 nan 8.190 nan 0.000 0.448 67 M N 1.597 121.213 119.600 0.025 0.000 2.175 67 M HA 0.104 4.583 4.480 -0.000 0.000 0.264 67 M C 0.436 176.752 176.300 0.026 0.000 1.063 67 M CA 1.976 57.289 55.300 0.023 0.000 1.119 67 M CB -0.354 32.258 32.600 0.020 0.000 1.377 67 M HN 1.060 nan 8.290 nan 0.000 0.415 68 N N -2.110 116.610 118.700 0.033 0.000 3.261 68 N HA 0.100 4.840 4.740 -0.000 0.000 0.248 68 N C -0.567 174.974 175.510 0.051 0.000 1.498 68 N CA -0.715 52.357 53.050 0.036 0.000 0.884 68 N CB 0.414 38.918 38.487 0.028 0.000 1.428 68 N HN -0.119 nan 8.380 nan 0.000 0.517 69 E N -0.421 119.810 120.200 0.053 0.000 2.204 69 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 69 E C 1.087 177.746 176.600 0.098 0.000 0.989 69 E CA 0.779 57.225 56.400 0.076 0.000 0.824 69 E CB -0.045 29.694 29.700 0.064 0.000 0.756 69 E HN 0.375 nan 8.360 nan 0.000 0.477 70 R N 0.799 121.338 120.500 0.064 0.000 2.081 70 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 70 R C 2.310 178.679 176.300 0.115 0.000 1.131 70 R CA 1.255 57.397 56.100 0.069 0.000 0.960 70 R CB -0.179 30.136 30.300 0.025 0.000 0.856 70 R HN 0.197 nan 8.270 nan 0.000 0.436 71 E N 0.675 120.924 120.200 0.082 0.000 2.072 71 E HA -0.167 4.182 4.350 -0.000 0.000 0.191 71 E C 1.978 178.628 176.600 0.084 0.000 0.985 71 E CA 1.002 57.447 56.400 0.074 0.000 0.801 71 E CB -0.005 29.723 29.700 0.047 0.000 0.750 71 E HN 0.358 nan 8.360 nan 0.000 0.452 72 A N 0.672 123.547 122.820 0.092 0.000 1.908 72 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 72 A C 1.984 179.619 177.584 0.085 0.000 1.181 72 A CA 1.407 53.491 52.037 0.078 0.000 0.627 72 A CB -0.916 18.139 19.000 0.092 0.000 0.818 72 A HN 0.499 nan 8.150 nan 0.000 0.445 73 F N -0.068 119.885 119.950 0.006 0.000 2.075 73 F HA -0.159 4.367 4.527 -0.001 0.000 0.297 73 F C 1.925 177.722 175.800 -0.006 0.000 1.113 73 F CA 2.014 60.016 58.000 0.002 0.000 1.218 73 F CB -0.196 38.808 39.000 0.007 0.000 0.984 73 F HN 0.233 nan 8.300 nan 0.000 0.472 74 I N -0.429 120.249 120.570 0.179 0.000 2.406 74 I HA -0.141 4.029 4.170 -0.000 0.000 0.249 74 I C 2.029 178.131 176.117 -0.024 0.000 1.122 74 I CA 1.022 62.367 61.300 0.075 0.000 1.431 74 I CB -0.623 37.455 38.000 0.129 0.000 1.087 74 I HN 0.246 nan 8.210 nan 0.000 0.424 75 L N 0.743 121.960 121.223 -0.011 0.000 2.046 75 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 75 L C 2.420 179.245 176.870 -0.076 0.000 1.077 75 L CA 2.071 56.894 54.840 -0.030 0.000 0.747 75 L CB -1.079 40.974 42.059 -0.011 0.000 0.896 75 L HN 0.443 nan 8.230 nan 0.000 0.432 76 E N -0.427 119.702 120.200 -0.118 0.000 2.058 76 E HA -0.264 4.085 4.350 -0.000 0.000 0.194 76 E C 2.048 178.529 176.600 -0.198 0.000 0.997 76 E CA 1.328 57.621 56.400 -0.178 0.000 0.801 76 E CB -0.163 29.406 29.700 -0.219 0.000 0.746 76 E HN 0.606 nan 8.360 nan 0.000 0.450 77 A N 1.413 124.081 122.820 -0.254 0.000 1.883 77 A HA -0.237 4.082 4.320 -0.000 0.000 0.217 77 A C 1.957 179.461 177.584 -0.133 0.000 1.186 77 A CA 1.823 53.724 52.037 -0.227 0.000 0.624 77 A CB -0.718 18.118 19.000 -0.274 0.000 0.822 77 A HN 0.281 nan 8.150 nan 0.000 0.444 78 N N 0.116 118.755 118.700 -0.101 0.000 2.120 78 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 78 N C 1.618 177.084 175.510 -0.073 0.000 1.024 78 N CA 1.461 54.466 53.050 -0.074 0.000 0.852 78 N CB -0.502 37.954 38.487 -0.052 0.000 1.003 78 N HN 0.526 nan 8.380 nan 0.000 0.424 79 L N 0.229 121.423 121.223 -0.048 0.000 2.156 79 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 79 L C 2.066 178.961 176.870 0.041 0.000 1.095 79 L CA 0.571 55.430 54.840 0.032 0.000 0.770 79 L CB -0.266 41.840 42.059 0.078 0.000 0.914 79 L HN 0.105 nan 8.230 nan 0.000 0.439 80 I N -0.113 120.430 120.570 -0.045 0.000 2.252 80 I HA -0.283 3.886 4.170 -0.000 0.000 0.245 80 I C 2.533 178.623 176.117 -0.045 0.000 1.102 80 I CA 1.362 62.629 61.300 -0.055 0.000 1.385 80 I CB -0.219 37.712 38.000 -0.115 0.000 1.064 80 I HN 0.191 nan 8.210 nan 0.000 0.414 81 K N 0.595 120.953 120.400 -0.070 0.000 2.097 81 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 81 K C 2.209 178.747 176.600 -0.102 0.000 1.049 81 K CA 1.229 57.472 56.287 -0.074 0.000 0.933 81 K CB -0.141 32.315 32.500 -0.074 0.000 0.717 81 K HN 0.220 nan 8.250 nan 0.000 0.442 82 K N 0.140 120.444 120.400 -0.161 0.000 2.031 82 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 82 K C 1.580 177.967 176.600 -0.355 0.000 1.049 82 K CA 1.470 57.566 56.287 -0.318 0.000 0.939 82 K CB 0.069 32.254 32.500 -0.526 0.000 0.717 82 K HN 0.195 nan 8.250 nan 0.000 0.438 83 Y N 0.114 120.384 120.300 -0.050 0.000 2.497 83 Y HA 0.198 4.747 4.550 -0.000 0.000 0.265 83 Y C 0.024 175.898 175.900 -0.042 0.000 1.111 83 Y CA -0.573 57.501 58.100 -0.044 0.000 1.288 83 Y CB 0.640 39.072 38.460 -0.047 0.000 1.082 83 Y HN -0.095 nan 8.280 nan 0.000 0.536 84 R N 0.278 120.821 120.500 0.072 0.000 3.038 84 R HA -0.166 4.173 4.340 -0.000 0.000 0.242 84 R C -2.925 173.398 176.300 0.039 0.000 0.866 84 R CA 0.042 56.160 56.100 0.031 0.000 0.601 84 R CB -2.306 27.999 30.300 0.008 0.000 1.107 84 R HN 0.283 nan 8.270 nan 0.000 0.492 85 P HA 0.082 nan 4.420 nan 0.000 0.272 85 P C 1.069 178.381 177.300 0.020 0.000 1.223 85 P CA -0.450 62.673 63.100 0.039 0.000 0.784 85 P CB 0.749 32.472 31.700 0.038 0.000 0.923 86 K N 1.357 121.730 120.400 -0.044 0.000 2.077 86 K HA -0.232 4.088 4.320 -0.000 0.000 0.213 86 K C 0.869 177.334 176.600 -0.225 0.000 1.051 86 K CA 1.971 58.133 56.287 -0.210 0.000 0.929 86 K CB -0.324 31.930 32.500 -0.409 0.000 0.715 86 K HN 0.477 nan 8.250 nan 0.000 0.451 87 Y N 0.067 120.459 120.300 0.155 0.000 2.466 87 Y HA 0.155 4.705 4.550 -0.000 0.000 0.272 87 Y C -0.054 176.029 175.900 0.307 0.000 1.169 87 Y CA -0.315 57.912 58.100 0.211 0.000 1.285 87 Y CB 0.059 38.648 38.460 0.215 0.000 1.078 87 Y HN 0.037 nan 8.280 nan 0.000 0.523 88 N N -0.031 118.851 118.700 0.303 0.000 2.499 88 N HA 0.355 5.095 4.740 -0.000 0.000 0.281 88 N C -0.278 175.307 175.510 0.124 0.000 1.098 88 N CA -0.409 52.755 53.050 0.190 0.000 0.979 88 N CB 1.549 40.034 38.487 -0.003 0.000 1.121 88 N HN -0.022 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 31.875 31.823 0.086 0.000 1.184 89 V HN 0.000 nan 8.190 nan 0.000 0.556