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 2pb8_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.693 174.600 0.154 0.000 1.055 1 S CA 0.000 58.236 58.200 0.060 0.000 1.107 1 S CB 0.000 63.203 63.200 0.006 0.000 0.593 2 L N 0.981 122.318 121.223 0.191 0.000 2.261 2 L HA 0.090 4.429 4.340 -0.002 0.000 0.216 2 L C 2.199 179.182 176.870 0.188 0.000 1.114 2 L CA 1.345 56.343 54.840 0.263 0.000 0.777 2 L CB -1.419 40.776 42.059 0.226 0.000 0.910 2 L HN 0.756 nan 8.230 nan 0.000 0.440 3 L N -1.275 120.012 121.223 0.105 0.000 2.005 3 L HA -0.209 4.130 4.340 -0.002 0.000 0.207 3 L C 2.409 179.322 176.870 0.072 0.000 1.072 3 L CA 1.093 55.972 54.840 0.065 0.000 0.744 3 L CB -0.307 41.765 42.059 0.022 0.000 0.895 3 L HN 0.180 nan 8.230 nan 0.000 0.433 4 E N -0.411 119.804 120.200 0.024 0.000 2.106 4 E HA -0.219 4.130 4.350 -0.002 0.000 0.192 4 E C 1.803 178.541 176.600 0.230 0.000 0.984 4 E CA 1.048 57.479 56.400 0.051 0.000 0.806 4 E CB -0.218 29.252 29.700 -0.383 0.000 0.750 4 E HN 0.267 nan 8.360 nan 0.000 0.458 5 F N 0.807 120.813 119.950 0.092 0.000 2.113 5 F HA 0.029 4.555 4.527 -0.002 0.000 0.297 5 F C 2.161 178.009 175.800 0.079 0.000 1.103 5 F CA 1.578 59.652 58.000 0.124 0.000 1.248 5 F CB -0.887 38.222 39.000 0.182 0.000 0.999 5 F HN 0.048 nan 8.300 nan 0.000 0.475 6 G N 0.084 108.893 108.800 0.015 0.000 2.469 6 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.219 6 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.219 6 G C 1.810 176.689 174.900 -0.034 0.000 1.150 6 G CA 1.074 46.125 45.100 -0.081 0.000 0.763 6 G HN 0.429 nan 8.290 nan 0.000 0.561 7 K N -0.459 119.974 120.400 0.054 0.000 2.057 7 K HA 0.094 4.413 4.320 -0.002 0.000 0.206 7 K C 2.547 179.216 176.600 0.114 0.000 1.050 7 K CA 0.833 57.175 56.287 0.091 0.000 0.935 7 K CB -0.243 32.342 32.500 0.141 0.000 0.715 7 K HN 0.289 nan 8.250 nan 0.000 0.439 8 M N 0.801 120.477 119.600 0.128 0.000 2.073 8 M HA -0.215 4.263 4.480 -0.002 0.000 0.258 8 M C 2.123 178.419 176.300 -0.006 0.000 1.070 8 M CA 1.800 57.136 55.300 0.059 0.000 1.103 8 M CB -0.285 32.313 32.600 -0.003 0.000 1.321 8 M HN 0.214 nan 8.290 nan 0.000 0.405 9 I N -0.051 120.455 120.570 -0.107 0.000 2.118 9 I HA -0.346 3.823 4.170 -0.002 0.000 0.241 9 I C 2.382 178.453 176.117 -0.076 0.000 1.070 9 I CA 1.120 62.323 61.300 -0.161 0.000 1.327 9 I CB -0.544 37.232 38.000 -0.373 0.000 1.034 9 I HN 0.325 nan 8.210 nan 0.000 0.405 10 L N 1.029 122.222 121.223 -0.049 0.000 2.012 10 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 10 L C 2.373 179.247 176.870 0.006 0.000 1.073 10 L CA 1.952 56.783 54.840 -0.014 0.000 0.748 10 L CB -0.708 41.350 42.059 -0.002 0.000 0.891 10 L HN 0.209 nan 8.230 nan 0.000 0.431 11 E N -0.916 119.302 120.200 0.030 0.000 2.085 11 E HA -0.269 4.080 4.350 -0.002 0.000 0.194 11 E C 2.071 178.691 176.600 0.035 0.000 0.994 11 E CA 1.328 57.756 56.400 0.048 0.000 0.801 11 E CB -0.028 29.729 29.700 0.095 0.000 0.743 11 E HN 0.482 nan 8.360 nan 0.000 0.453 12 E N -0.284 119.931 120.200 0.025 0.000 2.051 12 E HA -0.097 4.252 4.350 -0.002 0.000 0.189 12 E C 2.012 178.622 176.600 0.017 0.000 0.979 12 E CA 1.800 58.214 56.400 0.022 0.000 0.803 12 E CB 0.081 29.790 29.700 0.015 0.000 0.761 12 E HN 0.315 nan 8.360 nan 0.000 0.451 13 T N -3.523 111.035 114.554 0.008 0.000 3.001 13 T HA 0.437 4.786 4.350 -0.002 0.000 0.251 13 T C 0.995 175.686 174.700 -0.015 0.000 1.040 13 T CA 0.361 62.464 62.100 0.006 0.000 0.985 13 T CB 0.169 69.050 68.868 0.022 0.000 1.011 13 T HN 0.327 nan 8.240 nan 0.000 0.509 17 L N 2.201 123.404 121.223 -0.033 0.000 2.367 17 L HA 0.211 4.550 4.340 -0.002 0.000 0.275 17 L C 1.561 178.440 176.870 0.015 0.000 1.129 17 L CA 0.125 54.958 54.840 -0.012 0.000 0.839 17 L CB 1.097 43.148 42.059 -0.012 0.000 1.133 17 L HN 0.987 nan 8.230 nan 0.000 0.453 18 A N 5.048 127.876 122.820 0.013 0.000 1.873 18 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 18 A C 0.967 178.591 177.584 0.066 0.000 1.193 18 A CA 1.300 53.356 52.037 0.032 0.000 0.629 18 A CB -0.493 18.465 19.000 -0.069 0.000 0.826 18 A HN 0.600 nan 8.150 nan 0.000 0.447 19 I N 0.382 120.979 120.570 0.045 0.000 2.321 19 I HA 0.247 4.416 4.170 -0.002 0.000 0.291 19 I C -1.691 174.443 176.117 0.028 0.000 0.998 19 I CA -1.682 59.650 61.300 0.053 0.000 1.227 19 I CB 2.092 40.124 38.000 0.054 0.000 1.368 19 I HN 0.146 nan 8.210 nan 0.000 0.466 20 P HA 0.183 nan 4.420 nan 0.000 0.274 20 P C 0.754 178.072 177.300 0.030 0.000 1.352 20 P CA 0.104 63.225 63.100 0.036 0.000 0.947 20 P CB 0.716 32.434 31.700 0.029 0.000 1.437 21 S N -0.663 115.016 115.700 -0.035 0.000 2.406 21 S HA -0.019 4.450 4.470 -0.002 0.000 0.228 21 S C 0.782 175.215 174.600 -0.279 0.000 1.020 21 S CA 0.986 59.083 58.200 -0.172 0.000 0.965 21 S CB -0.509 62.424 63.200 -0.445 0.000 0.798 21 S HN 0.263 nan 8.310 nan 0.000 0.488 22 Y N 0.297 120.587 120.300 -0.017 0.000 2.588 22 Y HA 0.251 4.799 4.550 -0.004 0.000 0.247 22 Y C 2.041 177.979 175.900 0.063 0.000 1.157 22 Y CA -0.178 57.877 58.100 -0.074 0.000 1.215 22 Y CB 0.171 38.407 38.460 -0.373 0.000 1.245 22 Y HN 0.253 nan 8.280 nan 0.000 0.534 23 S N -1.148 114.674 115.700 0.204 0.000 2.501 23 S HA -0.000 4.469 4.470 -0.002 0.000 0.220 23 S C 1.145 175.881 174.600 0.226 0.000 0.997 23 S CA 0.557 58.883 58.200 0.210 0.000 0.919 23 S CB -0.186 63.108 63.200 0.157 0.000 0.778 23 S HN 0.207 nan 8.310 nan 0.000 0.523 24 S N -0.329 115.502 115.700 0.219 0.000 2.901 24 S HA 0.366 4.835 4.470 -0.002 0.000 0.248 24 S C -0.736 174.006 174.600 0.236 0.000 1.021 24 S CA -0.761 57.567 58.200 0.212 0.000 1.090 24 S CB -0.596 62.686 63.200 0.136 0.000 1.039 24 S HN 0.417 nan 8.310 nan 0.000 0.514 25 Y N 2.607 122.981 120.300 0.123 0.000 2.320 25 Y HA 0.563 5.112 4.550 -0.002 0.000 0.334 25 Y C 1.076 177.011 175.900 0.058 0.000 1.055 25 Y CA 0.888 59.027 58.100 0.065 0.000 1.143 25 Y CB 0.627 39.084 38.460 -0.005 0.000 1.193 25 Y HN 0.660 nan 8.280 nan 0.000 0.477 26 G N 3.184 111.869 108.800 -0.191 0.000 2.582 26 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.300 26 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.300 26 G C 0.785 175.686 174.900 0.001 0.000 1.300 26 G CA 0.224 45.142 45.100 -0.303 0.000 0.959 26 G HN 0.933 nan 8.290 nan 0.000 0.548 27 c N -1.547 117.014 118.600 -0.065 0.000 2.594 27 c HA 0.425 4.994 4.570 -0.002 0.000 0.265 27 c C 1.968 175.879 174.090 -0.298 0.000 1.351 27 c CA 1.252 57.490 56.329 -0.151 0.000 1.744 27 c CB -1.228 41.095 42.510 -0.311 0.000 1.890 27 c HN 0.502 nan 8.230 nan 0.000 0.551 28 Y N -1.165 119.240 120.300 0.176 0.000 2.512 28 Y HA 0.227 4.775 4.550 -0.003 0.000 0.268 28 Y C 1.575 177.621 175.900 0.243 0.000 1.102 28 Y CA -0.368 57.854 58.100 0.203 0.000 1.261 28 Y CB -0.131 38.473 38.460 0.241 0.000 1.250 28 Y HN 0.062 nan 8.280 nan 0.000 0.506 29 c N 2.718 121.563 118.600 0.408 0.000 2.662 29 c HA 0.505 5.074 4.570 -0.002 0.000 0.402 29 c C 1.160 175.464 174.090 0.356 0.000 1.397 29 c CA 0.712 57.278 56.329 0.395 0.000 1.575 29 c CB -1.667 41.088 42.510 0.407 0.000 2.406 29 c HN 0.786 nan 8.230 nan 0.000 0.609 30 G N 3.631 112.641 108.800 0.350 0.000 2.409 30 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.421 30 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.421 30 G C -0.005 175.114 174.900 0.365 0.000 1.259 30 G CA 0.092 45.404 45.100 0.355 0.000 1.011 30 G HN 0.959 nan 8.290 nan 0.000 0.497 31 W N 0.787 122.183 121.300 0.160 0.000 2.244 31 W HA -0.084 4.574 4.660 -0.003 0.000 0.336 31 W C 1.793 178.389 176.519 0.127 0.000 1.352 31 W CA 3.503 60.927 57.345 0.133 0.000 1.343 31 W CB -0.841 28.681 29.460 0.104 0.000 1.111 31 W HN 1.548 nan 8.180 nan 0.000 0.481 32 G N -0.054 108.777 108.800 0.051 0.000 2.825 32 G HA2 0.312 4.271 3.960 -0.002 0.000 0.241 32 G HA3 0.312 4.271 3.960 -0.002 0.000 0.241 32 G C 0.372 175.115 174.900 -0.261 0.000 1.239 32 G CA 0.235 45.128 45.100 -0.345 0.000 0.859 32 G HN 1.105 nan 8.290 nan 0.000 0.598 33 G N 0.000 108.592 108.800 -0.348 0.000 4.918 33 G HA2 0.416 4.375 3.960 -0.002 0.000 0.220 33 G HA3 0.416 4.375 3.960 -0.002 0.000 0.220 33 G C -0.457 174.400 174.900 -0.072 0.000 2.090 33 G CA -0.393 44.673 45.100 -0.057 0.000 0.632 33 G HN 0.506 nan 8.290 nan 0.000 0.234 34 K N 0.134 120.320 120.400 -0.356 0.000 2.527 34 K HA 0.836 5.155 4.320 -0.002 0.000 0.260 34 K C 0.498 177.001 176.600 -0.163 0.000 0.937 34 K CA 0.436 56.646 56.287 -0.129 0.000 0.826 34 K CB 2.297 34.738 32.500 -0.100 0.000 1.359 34 K HN 1.464 nan 8.250 nan 0.000 0.434 35 G N 0.711 109.529 108.800 0.031 0.000 2.681 35 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.220 35 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.220 35 G C -0.829 174.128 174.900 0.095 0.000 1.353 35 G CA -0.546 44.572 45.100 0.031 0.000 0.872 35 G HN 0.453 nan 8.290 nan 0.000 0.557 36 T N 3.663 118.231 114.554 0.024 0.000 2.780 36 T HA 0.556 4.905 4.350 -0.002 0.000 0.294 36 T C -2.101 172.602 174.700 0.004 0.000 0.949 36 T CA -0.328 61.760 62.100 -0.019 0.000 1.074 36 T CB 1.449 70.289 68.868 -0.047 0.000 0.910 36 T HN 0.522 nan 8.240 nan 0.000 0.501 37 P HA 0.130 nan 4.420 nan 0.000 0.265 37 P C 0.804 178.035 177.300 -0.116 0.000 1.193 37 P CA -0.364 62.758 63.100 0.037 0.000 0.765 37 P CB 0.668 32.354 31.700 -0.023 0.000 0.823 38 K N 1.580 121.827 120.400 -0.254 0.000 2.167 38 K HA -0.010 4.309 4.320 -0.002 0.000 0.203 38 K C 0.602 176.944 176.600 -0.430 0.000 1.052 38 K CA 1.372 57.370 56.287 -0.481 0.000 0.956 38 K CB -0.256 31.584 32.500 -1.100 0.000 0.735 38 K HN 0.665 nan 8.250 nan 0.000 0.451 39 D N -2.751 117.466 120.400 -0.306 0.000 2.692 39 D HA 0.217 4.856 4.640 -0.002 0.000 0.303 39 D C 0.540 176.823 176.300 -0.029 0.000 1.278 39 D CA -0.104 53.809 54.000 -0.145 0.000 0.852 39 D CB 0.404 41.123 40.800 -0.135 0.000 1.375 39 D HN -0.149 nan 8.370 nan 0.000 0.453 40 A N 0.110 122.943 122.820 0.021 0.000 1.903 40 A HA -0.190 4.129 4.320 -0.002 0.000 0.219 40 A C 1.994 179.637 177.584 0.098 0.000 1.191 40 A CA 3.008 55.077 52.037 0.053 0.000 0.638 40 A CB -1.463 17.575 19.000 0.063 0.000 0.823 40 A HN 0.658 nan 8.150 nan 0.000 0.451 41 T N -0.443 114.186 114.554 0.126 0.000 2.684 41 T HA -0.170 4.178 4.350 -0.002 0.000 0.267 41 T C 1.752 176.588 174.700 0.227 0.000 1.036 41 T CA 1.736 63.947 62.100 0.185 0.000 1.148 41 T CB -0.454 68.411 68.868 -0.005 0.000 0.863 41 T HN 0.574 nan 8.240 nan 0.000 0.436 42 D N 0.564 121.077 120.400 0.189 0.000 2.144 42 D HA -0.054 4.584 4.640 -0.002 0.000 0.199 42 D C 2.371 178.807 176.300 0.227 0.000 0.984 42 D CA 0.962 55.106 54.000 0.241 0.000 0.834 42 D CB -0.078 40.791 40.800 0.114 0.000 0.955 42 D HN 0.282 nan 8.370 nan 0.000 0.465 43 R N -0.501 120.078 120.500 0.131 0.000 2.081 43 R HA -0.086 4.253 4.340 -0.002 0.000 0.235 43 R C 2.636 179.009 176.300 0.122 0.000 1.131 43 R CA 1.274 57.438 56.100 0.107 0.000 0.960 43 R CB -0.568 29.754 30.300 0.038 0.000 0.856 43 R HN 0.297 nan 8.270 nan 0.000 0.436 44 c N -0.061 118.597 118.600 0.096 0.000 2.398 44 c HA -0.205 4.364 4.570 -0.002 0.000 0.276 44 c C 2.933 177.025 174.090 0.003 0.000 1.222 44 c CA 0.381 56.696 56.329 -0.023 0.000 1.746 44 c CB -1.022 41.398 42.510 -0.150 0.000 2.039 44 c HN 0.623 nan 8.230 nan 0.000 0.470 45 c N -0.163 118.551 118.600 0.190 0.000 2.429 45 c HA -0.113 4.456 4.570 -0.002 0.000 0.277 45 c C 2.431 176.613 174.090 0.154 0.000 1.262 45 c CA 0.964 57.441 56.329 0.247 0.000 1.733 45 c CB -1.662 41.092 42.510 0.407 0.000 2.010 45 c HN 0.670 nan 8.230 nan 0.000 0.483 46 F N 1.841 121.750 119.950 -0.068 0.000 2.069 46 F HA -0.170 4.356 4.527 -0.002 0.000 0.298 46 F C 2.236 177.881 175.800 -0.259 0.000 1.113 46 F CA 1.935 59.699 58.000 -0.394 0.000 1.214 46 F CB -0.573 38.073 39.000 -0.590 0.000 0.978 46 F HN 0.038 nan 8.300 nan 0.000 0.474 47 V N 0.334 120.133 119.914 -0.191 0.000 2.407 47 V HA -0.320 3.798 4.120 -0.002 0.000 0.248 47 V C 2.564 178.481 176.094 -0.295 0.000 1.055 47 V CA 2.250 64.391 62.300 -0.264 0.000 1.049 47 V CB -1.090 30.671 31.823 -0.103 0.000 0.662 47 V HN 0.537 nan 8.190 nan 0.000 0.455 48 H N 0.186 119.052 119.070 -0.340 0.000 2.353 48 H HA -0.178 4.377 4.556 -0.002 0.000 0.300 48 H C 2.119 177.129 175.328 -0.530 0.000 1.090 48 H CA 2.000 57.779 56.048 -0.449 0.000 1.327 48 H CB 0.082 29.588 29.762 -0.425 0.000 1.383 48 H HN 0.391 nan 8.280 nan 0.000 0.508 49 D N -0.035 120.134 120.400 -0.384 0.000 2.123 49 D HA -0.133 4.506 4.640 -0.002 0.000 0.196 49 D C 2.513 178.591 176.300 -0.370 0.000 0.992 49 D CA 1.048 54.840 54.000 -0.346 0.000 0.833 49 D CB -0.640 40.042 40.800 -0.196 0.000 0.954 49 D HN 0.354 nan 8.370 nan 0.000 0.455 50 c N -0.091 118.209 118.600 -0.501 0.000 2.425 50 c HA -0.115 4.454 4.570 -0.002 0.000 0.277 50 c C 3.012 176.934 174.090 -0.279 0.000 1.280 50 c CA -0.006 56.068 56.329 -0.425 0.000 1.744 50 c CB -0.962 41.224 42.510 -0.539 0.000 1.989 50 c HN 0.490 nan 8.230 nan 0.000 0.491 51 c N -0.048 118.365 118.600 -0.311 0.000 2.413 51 c HA -0.149 4.420 4.570 -0.002 0.000 0.277 51 c C 2.652 176.676 174.090 -0.111 0.000 1.228 51 c CA 1.105 57.293 56.329 -0.236 0.000 1.731 51 c CB -1.485 40.848 42.510 -0.296 0.000 2.042 51 c HN 0.645 nan 8.230 nan 0.000 0.468 52 Y N 1.258 121.346 120.300 -0.354 0.000 2.165 52 Y HA -0.016 4.532 4.550 -0.003 0.000 0.286 52 Y C 2.746 178.529 175.900 -0.194 0.000 1.155 52 Y CA 1.414 59.344 58.100 -0.283 0.000 1.164 52 Y CB -1.595 36.683 38.460 -0.303 0.000 0.978 52 Y HN 0.438 nan 8.280 nan 0.000 0.513 53 G N -0.128 108.658 108.800 -0.024 0.000 2.479 53 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.220 53 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.220 53 G C 1.528 176.387 174.900 -0.067 0.000 1.115 53 G CA 0.942 46.006 45.100 -0.060 0.000 0.757 53 G HN 0.321 nan 8.290 nan 0.000 0.560 54 N N 0.096 118.751 118.700 -0.076 0.000 2.515 54 N HA 0.046 4.785 4.740 -0.002 0.000 0.185 54 N C 0.396 175.868 175.510 -0.064 0.000 1.109 54 N CA 0.350 53.357 53.050 -0.071 0.000 0.903 54 N CB 0.097 38.537 38.487 -0.079 0.000 0.969 54 N HN 0.292 nan 8.380 nan 0.000 0.450 55 L N 1.378 122.561 121.223 -0.066 0.000 2.337 55 L HA 0.457 4.796 4.340 -0.002 0.000 0.269 55 L C -2.297 174.528 176.870 -0.074 0.000 1.018 55 L CA -1.676 53.119 54.840 -0.075 0.000 0.876 55 L CB 1.453 43.453 42.059 -0.099 0.000 1.236 55 L HN -0.332 nan 8.230 nan 0.000 0.436 68 P HA -0.110 nan 4.420 nan 0.000 0.225 68 P C 0.517 177.723 177.300 -0.158 0.000 1.148 68 P CA 1.163 64.003 63.100 -0.433 0.000 0.779 68 P CB 0.328 31.276 31.700 -1.253 0.000 0.780 69 K N -1.572 118.786 120.400 -0.071 0.000 2.352 69 K HA 0.138 4.456 4.320 -0.002 0.000 0.194 69 K C 1.484 178.109 176.600 0.041 0.000 1.038 69 K CA 0.975 57.288 56.287 0.042 0.000 1.023 69 K CB 0.312 32.853 32.500 0.069 0.000 0.840 69 K HN 0.192 nan 8.250 nan 0.000 0.519 70 S N -0.643 115.062 115.700 0.009 0.000 2.631 70 S HA 0.036 4.504 4.470 -0.002 0.000 0.246 70 S C 0.276 174.879 174.600 0.006 0.000 1.068 70 S CA -0.359 57.849 58.200 0.013 0.000 0.995 70 S CB 0.158 63.363 63.200 0.009 0.000 0.944 70 S HN 0.003 nan 8.310 nan 0.000 0.529 71 D N 2.570 122.970 120.400 0.000 0.000 2.383 71 D HA 0.284 4.923 4.640 -0.002 0.000 0.252 71 D C -0.372 175.952 176.300 0.039 0.000 1.166 71 D CA 0.213 54.223 54.000 0.016 0.000 0.879 71 D CB 0.612 41.416 40.800 0.007 0.000 1.164 71 D HN 0.225 nan 8.370 nan 0.000 0.462 72 R N 3.031 123.543 120.500 0.020 0.000 2.265 72 R HA 0.335 4.674 4.340 -0.002 0.000 0.319 72 R C -0.617 175.709 176.300 0.042 0.000 1.006 72 R CA -0.704 55.376 56.100 -0.033 0.000 0.880 72 R CB 0.895 31.170 30.300 -0.042 0.000 1.077 72 R HN 0.455 nan 8.270 nan 0.000 0.454 73 Y N -0.163 120.178 120.300 0.069 0.000 2.659 73 Y HA 0.635 5.186 4.550 0.002 0.000 0.333 73 Y C -0.783 175.185 175.900 0.113 0.000 1.064 73 Y CA -1.423 56.723 58.100 0.076 0.000 1.141 73 Y CB 1.075 39.579 38.460 0.073 0.000 1.316 73 Y HN 0.064 nan 8.280 nan 0.000 0.509 74 K N 1.408 122.029 120.400 0.368 0.000 2.259 74 K HA 0.408 4.727 4.320 -0.002 0.000 0.252 74 K C -1.673 175.166 176.600 0.398 0.000 0.936 74 K CA -0.699 55.739 56.287 0.250 0.000 0.810 74 K CB 2.337 34.904 32.500 0.112 0.000 1.143 74 K HN 0.975 nan 8.250 nan 0.000 0.427 75 Y N -1.059 119.355 120.300 0.190 0.000 2.597 75 Y HA 0.600 5.151 4.550 0.001 0.000 0.340 75 Y C -1.024 174.933 175.900 0.094 0.000 1.097 75 Y CA -1.218 56.975 58.100 0.155 0.000 1.037 75 Y CB 1.599 40.189 38.460 0.217 0.000 1.305 75 Y HN 0.552 nan 8.280 nan 0.000 0.463 76 K N 1.515 121.989 120.400 0.122 0.000 2.444 76 K HA 0.695 5.014 4.320 -0.002 0.000 0.252 76 K C -1.252 175.431 176.600 0.137 0.000 0.993 76 K CA -1.294 54.999 56.287 0.010 0.000 0.847 76 K CB 2.279 34.787 32.500 0.013 0.000 1.340 76 K HN 0.648 nan 8.250 nan 0.000 0.446 77 R N 1.104 121.651 120.500 0.078 0.000 2.393 77 R HA 0.386 4.725 4.340 -0.002 0.000 0.310 77 R C -1.070 175.265 176.300 0.058 0.000 0.968 77 R CA -0.880 55.280 56.100 0.099 0.000 0.867 77 R CB 1.795 32.147 30.300 0.087 0.000 1.124 77 R HN 0.463 nan 8.270 nan 0.000 0.450 78 V N 4.095 124.043 119.914 0.057 0.000 2.289 78 V HA 0.178 4.296 4.120 -0.002 0.000 0.272 78 V C 0.271 176.384 176.094 0.033 0.000 1.026 78 V CA -0.825 61.498 62.300 0.037 0.000 0.807 78 V CB 0.382 32.225 31.823 0.034 0.000 1.044 78 V HN 0.894 nan 8.190 nan 0.000 0.443 79 N N 4.231 122.948 118.700 0.028 0.000 2.642 79 N HA -0.257 4.482 4.740 -0.002 0.000 0.269 79 N C 1.305 176.833 175.510 0.029 0.000 1.073 79 N CA 0.486 53.551 53.050 0.025 0.000 0.748 79 N CB -0.531 37.967 38.487 0.019 0.000 0.894 79 N HN 1.228 nan 8.380 nan 0.000 0.548 80 G N -0.489 108.333 108.800 0.038 0.000 2.609 80 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.235 80 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.235 80 G C 0.363 175.292 174.900 0.049 0.000 1.177 80 G CA 0.707 45.832 45.100 0.042 0.000 0.707 80 G HN 1.142 nan 8.290 nan 0.000 0.513 81 A N 0.732 123.578 122.820 0.043 0.000 2.511 81 A HA 0.558 4.877 4.320 -0.002 0.000 0.242 81 A C 0.555 178.180 177.584 0.069 0.000 1.069 81 A CA 0.356 52.418 52.037 0.042 0.000 0.763 81 A CB 0.056 19.074 19.000 0.030 0.000 1.001 81 A HN 0.853 nan 8.150 nan 0.000 0.498 82 I N 2.668 123.274 120.570 0.060 0.000 2.371 82 I HA 0.261 4.430 4.170 -0.002 0.000 0.290 82 I C -0.575 175.588 176.117 0.078 0.000 1.028 82 I CA -0.147 61.206 61.300 0.090 0.000 1.345 82 I CB 1.243 39.244 38.000 0.002 0.000 1.407 82 I HN 0.270 nan 8.210 nan 0.000 0.501 83 V N 6.279 126.274 119.914 0.136 0.000 2.443 83 V HA 0.212 4.330 4.120 -0.002 0.000 0.293 83 V C -0.205 175.967 176.094 0.130 0.000 1.021 83 V CA -0.687 61.669 62.300 0.093 0.000 0.848 83 V CB 1.535 33.403 31.823 0.075 0.000 0.998 83 V HN 0.801 nan 8.190 nan 0.000 0.424 84 c N 4.712 123.355 118.600 0.070 0.000 2.576 84 c HA 0.307 4.876 4.570 -0.002 0.000 0.401 84 c C 0.933 175.068 174.090 0.074 0.000 1.314 84 c CA -0.418 55.953 56.329 0.069 0.000 1.855 84 c CB -0.826 41.655 42.510 -0.049 0.000 2.537 84 c HN 0.833 nan 8.230 nan 0.000 0.578 85 E N 1.612 121.882 120.200 0.117 0.000 2.318 85 E HA 0.222 4.571 4.350 -0.002 0.000 0.265 85 E C 0.060 176.697 176.600 0.062 0.000 1.069 85 E CA -0.402 56.046 56.400 0.081 0.000 0.893 85 E CB 0.990 30.742 29.700 0.086 0.000 1.076 85 E HN 0.549 nan 8.360 nan 0.000 0.414 89 T N -0.917 113.652 114.554 0.024 0.000 2.766 89 T HA 0.416 4.765 4.350 -0.002 0.000 0.295 89 T C 1.964 176.663 174.700 -0.002 0.000 1.024 89 T CA 1.141 63.246 62.100 0.009 0.000 1.018 89 T CB 1.261 70.134 68.868 0.008 0.000 1.002 89 T HN 1.609 nan 8.240 nan 0.000 0.532 90 S N -0.441 115.253 115.700 -0.011 0.000 2.382 90 S HA -0.139 4.329 4.470 -0.002 0.000 0.228 90 S C 2.176 176.756 174.600 -0.033 0.000 1.027 90 S CA 1.001 59.188 58.200 -0.023 0.000 0.991 90 S CB -1.353 61.832 63.200 -0.024 0.000 0.823 90 S HN 0.791 nan 8.310 nan 0.000 0.469 91 c N 1.860 120.443 118.600 -0.030 0.000 2.413 91 c HA -0.018 4.551 4.570 -0.002 0.000 0.276 91 c C 2.869 176.937 174.090 -0.037 0.000 1.236 91 c CA 1.221 57.525 56.329 -0.042 0.000 1.735 91 c CB -1.397 41.090 42.510 -0.039 0.000 2.031 91 c HN 0.702 nan 8.230 nan 0.000 0.474 92 E N 0.745 120.945 120.200 0.000 0.000 2.077 92 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 92 E C 1.882 178.454 176.600 -0.046 0.000 0.989 92 E CA 1.200 57.627 56.400 0.045 0.000 0.800 92 E CB -0.175 29.591 29.700 0.110 0.000 0.746 92 E HN 0.583 nan 8.360 nan 0.000 0.452 93 N N 0.700 119.370 118.700 -0.049 0.000 2.084 93 N HA -0.141 4.598 4.740 -0.002 0.000 0.190 93 N C 1.697 177.126 175.510 -0.135 0.000 1.030 93 N CA 1.158 54.156 53.050 -0.086 0.000 0.849 93 N CB -0.191 38.265 38.487 -0.052 0.000 1.012 93 N HN 0.116 nan 8.380 nan 0.000 0.423 94 R N 0.247 120.681 120.500 -0.110 0.000 2.090 94 R HA 0.163 4.502 4.340 -0.002 0.000 0.228 94 R C 2.275 178.488 176.300 -0.144 0.000 1.110 94 R CA 0.535 56.567 56.100 -0.114 0.000 0.973 94 R CB -0.210 30.038 30.300 -0.088 0.000 0.869 94 R HN 0.216 nan 8.270 nan 0.000 0.440 95 I N 0.061 120.538 120.570 -0.155 0.000 2.179 95 I HA -0.381 3.788 4.170 -0.002 0.000 0.242 95 I C 2.701 178.632 176.117 -0.310 0.000 1.088 95 I CA 1.046 62.254 61.300 -0.154 0.000 1.357 95 I CB -0.385 37.561 38.000 -0.090 0.000 1.051 95 I HN 0.322 nan 8.210 nan 0.000 0.409 96 c N 1.216 119.430 118.600 -0.644 0.000 2.413 96 c HA -0.160 4.408 4.570 -0.002 0.000 0.276 96 c C 2.842 176.664 174.090 -0.448 0.000 1.248 96 c CA 1.173 56.896 56.329 -1.011 0.000 1.742 96 c CB -0.970 40.901 42.510 -1.064 0.000 2.017 96 c HN 0.447 nan 8.230 nan 0.000 0.481 97 E N -0.082 119.947 120.200 -0.286 0.000 2.077 97 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 97 E C 2.294 178.797 176.600 -0.163 0.000 0.989 97 E CA 1.592 57.881 56.400 -0.186 0.000 0.800 97 E CB -0.787 28.831 29.700 -0.137 0.000 0.746 97 E HN 0.767 nan 8.360 nan 0.000 0.452 98 c N 1.315 119.822 118.600 -0.155 0.000 2.413 98 c HA -0.139 4.430 4.570 -0.002 0.000 0.276 98 c C 2.299 176.321 174.090 -0.113 0.000 1.248 98 c CA 0.740 56.980 56.329 -0.148 0.000 1.742 98 c CB -0.793 41.624 42.510 -0.155 0.000 2.017 98 c HN 0.395 nan 8.230 nan 0.000 0.481 99 D N 0.483 120.798 120.400 -0.143 0.000 2.097 99 D HA -0.121 4.517 4.640 -0.002 0.000 0.197 99 D C 2.155 178.398 176.300 -0.095 0.000 0.984 99 D CA 1.049 54.923 54.000 -0.211 0.000 0.826 99 D CB -0.519 40.214 40.800 -0.112 0.000 0.973 99 D HN 0.524 nan 8.370 nan 0.000 0.460 100 K N 0.757 121.076 120.400 -0.134 0.000 2.044 100 K HA -0.172 4.147 4.320 -0.002 0.000 0.210 100 K C 1.976 178.506 176.600 -0.118 0.000 1.049 100 K CA 1.559 57.771 56.287 -0.126 0.000 0.927 100 K CB -0.103 32.312 32.500 -0.141 0.000 0.713 100 K HN 0.049 nan 8.250 nan 0.000 0.443 101 A N 0.985 123.727 122.820 -0.130 0.000 1.902 101 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 101 A C 2.359 179.820 177.584 -0.205 0.000 1.181 101 A CA 1.851 53.804 52.037 -0.139 0.000 0.623 101 A CB -0.836 18.086 19.000 -0.129 0.000 0.818 101 A HN 0.523 nan 8.150 nan 0.000 0.443 102 A N -0.077 122.593 122.820 -0.251 0.000 1.902 102 A HA 0.129 4.448 4.320 -0.002 0.000 0.217 102 A C 2.511 179.705 177.584 -0.651 0.000 1.181 102 A CA 2.192 53.918 52.037 -0.518 0.000 0.623 102 A CB -1.044 17.596 19.000 -0.600 0.000 0.818 102 A HN 1.078 nan 8.150 nan 0.000 0.443 103 A N -0.266 122.404 122.820 -0.250 0.000 1.902 103 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 103 A C 2.136 179.656 177.584 -0.105 0.000 1.181 103 A CA 1.598 53.564 52.037 -0.119 0.000 0.623 103 A CB -0.567 18.422 19.000 -0.018 0.000 0.818 103 A HN 0.497 nan 8.150 nan 0.000 0.443 104 I N -1.199 119.300 120.570 -0.118 0.000 2.252 104 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 104 I C 2.666 178.736 176.117 -0.078 0.000 1.102 104 I CA 1.060 62.316 61.300 -0.073 0.000 1.385 104 I CB -0.348 37.611 38.000 -0.068 0.000 1.064 104 I HN 0.545 nan 8.210 nan 0.000 0.414 105 c N 0.900 119.401 118.600 -0.164 0.000 2.398 105 c HA -0.246 4.323 4.570 -0.002 0.000 0.276 105 c C 2.822 176.890 174.090 -0.037 0.000 1.222 105 c CA 0.888 57.130 56.329 -0.145 0.000 1.746 105 c CB -1.086 41.281 42.510 -0.238 0.000 2.039 105 c HN 0.432 nan 8.230 nan 0.000 0.470 106 F N 1.366 121.262 119.950 -0.091 0.000 2.095 106 F HA -0.068 4.457 4.527 -0.003 0.000 0.298 106 F C 2.529 178.311 175.800 -0.031 0.000 1.104 106 F CA 1.988 59.925 58.000 -0.105 0.000 1.232 106 F CB -1.423 37.370 39.000 -0.344 0.000 0.987 106 F HN 0.197 nan 8.300 nan 0.000 0.475 107 R N 0.852 121.437 120.500 0.142 0.000 2.091 107 R HA -0.200 4.138 4.340 -0.002 0.000 0.238 107 R C 2.119 178.464 176.300 0.075 0.000 1.136 107 R CA 1.773 57.924 56.100 0.085 0.000 0.959 107 R CB -0.969 29.357 30.300 0.043 0.000 0.856 107 R HN 0.397 nan 8.270 nan 0.000 0.437 108 Q N -0.483 119.354 119.800 0.061 0.000 2.226 108 Q HA -0.046 4.293 4.340 -0.002 0.000 0.204 108 Q C 0.626 176.670 176.000 0.073 0.000 0.975 108 Q CA 1.593 57.426 55.803 0.050 0.000 0.866 108 Q CB 0.117 28.871 28.738 0.027 0.000 0.915 108 Q HN 0.403 nan 8.270 nan 0.000 0.440 109 N N -0.630 118.137 118.700 0.113 0.000 2.205 109 N HA 0.066 4.805 4.740 -0.002 0.000 0.201 109 N C 1.174 176.778 175.510 0.157 0.000 1.128 109 N CA -0.032 53.096 53.050 0.130 0.000 0.867 109 N CB 0.414 38.991 38.487 0.150 0.000 0.996 109 N HN 0.268 nan 8.380 nan 0.000 0.503 110 L N 1.847 123.158 121.223 0.146 0.000 2.064 110 L HA -0.309 4.030 4.340 -0.002 0.000 0.216 110 L C 2.011 178.962 176.870 0.134 0.000 1.077 110 L CA 1.842 56.761 54.840 0.133 0.000 0.766 110 L CB -0.599 41.502 42.059 0.071 0.000 0.890 110 L HN 0.414 nan 8.230 nan 0.000 0.435 111 N N -1.277 117.485 118.700 0.104 0.000 2.192 111 N HA -0.217 4.522 4.740 -0.002 0.000 0.188 111 N C 1.247 176.828 175.510 0.118 0.000 1.013 111 N CA 1.662 54.768 53.050 0.093 0.000 0.863 111 N CB -0.411 38.117 38.487 0.068 0.000 0.990 111 N HN 0.407 nan 8.380 nan 0.000 0.430 112 T N -4.482 110.157 114.554 0.142 0.000 3.092 112 T HA 0.049 4.398 4.350 -0.002 0.000 0.258 112 T C 0.070 174.893 174.700 0.205 0.000 1.031 112 T CA -0.798 61.392 62.100 0.149 0.000 0.925 112 T CB -0.648 68.291 68.868 0.118 0.000 1.036 112 T HN 0.295 nan 8.240 nan 0.000 0.544 113 Y N 2.874 123.236 120.300 0.103 0.000 2.721 113 Y HA 0.365 4.915 4.550 0.000 0.000 0.329 113 Y C -0.311 175.698 175.900 0.181 0.000 1.211 113 Y CA 0.098 58.273 58.100 0.124 0.000 1.512 113 Y CB 0.258 38.718 38.460 0.000 0.000 1.249 113 Y HN 0.153 nan 8.280 nan 0.000 0.549 114 S N 6.597 122.292 115.700 -0.007 0.000 2.561 114 S HA 0.273 4.742 4.470 -0.002 0.000 0.303 114 S C 0.509 175.021 174.600 -0.147 0.000 1.110 114 S CA -1.064 57.137 58.200 0.003 0.000 1.034 114 S CB 1.761 64.960 63.200 -0.001 0.000 1.010 114 S HN 0.750 nan 8.310 nan 0.000 0.482 115 K N 1.915 122.296 120.400 -0.031 0.000 2.280 115 K HA -0.104 4.215 4.320 -0.002 0.000 0.202 115 K C 1.965 178.475 176.600 -0.150 0.000 1.047 115 K CA 0.742 57.014 56.287 -0.026 0.000 0.942 115 K CB -0.022 32.511 32.500 0.055 0.000 0.739 115 K HN 0.535 nan 8.250 nan 0.000 0.457 116 K N 0.507 120.758 120.400 -0.249 0.000 2.281 116 K HA -0.186 4.133 4.320 -0.002 0.000 0.203 116 K C 0.845 177.173 176.600 -0.452 0.000 1.046 116 K CA 1.406 57.476 56.287 -0.361 0.000 0.938 116 K CB 0.002 32.209 32.500 -0.490 0.000 0.737 116 K HN 0.146 nan 8.250 nan 0.000 0.458 117 Y N 0.308 120.355 120.300 -0.422 0.000 2.462 117 Y HA 0.250 4.799 4.550 -0.003 0.000 0.261 117 Y C 0.654 176.178 175.900 -0.627 0.000 1.146 117 Y CA -0.196 57.482 58.100 -0.703 0.000 1.283 117 Y CB 0.109 37.769 38.460 -1.334 0.000 1.090 117 Y HN -0.063 nan 8.280 nan 0.000 0.526 118 M N 0.536 119.971 119.600 -0.276 0.000 2.245 118 M HA 0.016 4.495 4.480 -0.002 0.000 0.344 118 M C 0.589 176.901 176.300 0.020 0.000 1.170 118 M CA 0.476 55.740 55.300 -0.060 0.000 1.135 118 M CB 0.307 32.924 32.600 0.028 0.000 1.574 118 M HN 0.200 nan 8.290 nan 0.000 0.452 119 L N 1.897 123.160 121.223 0.066 0.000 3.737 119 L HA -0.278 4.060 4.340 -0.002 0.000 0.418 119 L C -0.527 176.395 176.870 0.088 0.000 1.216 119 L CA 0.036 54.916 54.840 0.067 0.000 0.915 119 L CB -2.106 39.971 42.059 0.029 0.000 1.834 119 L HN 0.596 nan 8.230 nan 0.000 0.943 120 Y N 2.491 122.776 120.300 -0.025 0.000 2.526 120 Y HA 0.259 4.808 4.550 -0.002 0.000 0.330 120 Y C -1.303 174.604 175.900 0.012 0.000 1.156 120 Y CA -1.861 56.225 58.100 -0.023 0.000 1.419 120 Y CB 0.618 39.059 38.460 -0.031 0.000 1.250 120 Y HN -0.010 nan 8.280 nan 0.000 0.540 121 P HA 0.002 nan 4.420 nan 0.000 0.271 121 P C -0.091 177.133 177.300 -0.127 0.000 1.216 121 P CA -0.154 62.855 63.100 -0.151 0.000 0.771 121 P CB 0.596 32.277 31.700 -0.031 0.000 0.864 125 L N 1.726 122.416 121.223 -0.889 0.000 2.688 125 L HA 0.296 4.635 4.340 -0.002 0.000 0.234 125 L C -0.275 176.493 176.870 -0.170 0.000 1.192 125 L CA 0.022 54.455 54.840 -0.678 0.000 0.984 125 L CB 0.315 41.848 42.059 -0.877 0.000 1.232 125 L HN 0.354 nan 8.230 nan 0.000 0.465 126 c N 1.063 119.605 118.600 -0.097 0.000 2.357 126 c HA 0.337 4.906 4.570 -0.002 0.000 0.300 126 c C 0.573 174.652 174.090 -0.017 0.000 1.074 126 c CA -0.789 55.536 56.329 -0.006 0.000 1.566 126 c CB -0.297 42.218 42.510 0.008 0.000 1.791 126 c HN 0.285 nan 8.230 nan 0.000 0.415 127 K N 1.573 121.965 120.400 -0.012 0.000 2.156 127 K HA 0.752 5.071 4.320 -0.002 0.000 0.254 127 K C 0.495 177.097 176.600 0.003 0.000 0.950 127 K CA 0.625 56.911 56.287 -0.001 0.000 0.849 127 K CB 1.530 34.028 32.500 -0.003 0.000 1.100 127 K HN 0.883 nan 8.250 nan 0.000 0.434 128 G N 1.597 110.403 108.800 0.011 0.000 2.526 128 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.250 128 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.250 128 G C -1.482 173.430 174.900 0.019 0.000 1.289 128 G CA -0.298 44.807 45.100 0.009 0.000 0.947 128 G HN 0.688 nan 8.290 nan 0.000 0.517 129 E N -1.758 118.449 120.200 0.012 0.000 2.390 129 E HA 0.752 5.101 4.350 -0.002 0.000 0.277 129 E C -1.597 175.001 176.600 -0.004 0.000 0.939 129 E CA -1.186 55.230 56.400 0.027 0.000 0.769 129 E CB 2.527 32.247 29.700 0.032 0.000 1.251 129 E HN 1.263 nan 8.360 nan 0.000 0.450 130 L N 1.792 123.024 121.223 0.015 0.000 2.516 130 L HA 0.438 4.776 4.340 -0.002 0.000 0.267 130 L C -1.264 175.680 176.870 0.125 0.000 0.957 130 L CA -0.296 54.519 54.840 -0.042 0.000 0.860 130 L CB 1.786 43.627 42.059 -0.362 0.000 1.265 130 L HN 0.687 nan 8.230 nan 0.000 0.403 133 c N 0.000 118.662 118.600 0.104 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 133 c CA 0.000 56.305 56.329 -0.040 0.000 1.963 133 c CB 0.000 42.402 42.510 -0.180 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568