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 2oe3_1_A DATA FIRST_RESID -1 DATA SEQUENCE SSYTSITKLT NLTEFRNLIK QNDKLVIDFY ATWCGPCKMM QPHLTKLIQA DATA SEQUENCE YPDVRFVKCD VDESPDIAKE CEVTAMPTFV LGKDGQLIGK IIGANPTALE DATA SEQUENCE KGIKDL 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 0.000 174.610 174.600 0.017 0.000 1.055 -1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 -1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 0 S N 0.484 116.194 115.700 0.017 0.000 2.423 0 S HA 0.040 4.508 4.470 -0.003 0.000 0.231 0 S C 1.252 175.866 174.600 0.022 0.000 1.014 0 S CA 1.232 59.435 58.200 0.004 0.000 0.965 0 S CB -0.396 62.798 63.200 -0.011 0.000 0.785 0 S HN 0.614 nan 8.310 nan 0.000 0.495 1 Y N 2.732 122.987 120.300 -0.075 0.000 2.352 1 Y HA -0.158 4.391 4.550 -0.002 0.000 0.292 1 Y C 2.730 178.579 175.900 -0.085 0.000 1.136 1 Y CA 1.558 59.603 58.100 -0.092 0.000 1.227 1 Y CB -0.687 37.706 38.460 -0.110 0.000 0.991 1 Y HN 0.402 nan 8.280 nan 0.000 0.545 2 T N -3.490 111.049 114.554 -0.025 0.000 2.915 2 T HA -0.117 4.231 4.350 -0.003 0.000 0.269 2 T C 1.777 176.415 174.700 -0.104 0.000 1.071 2 T CA 1.346 63.406 62.100 -0.067 0.000 1.132 2 T CB -0.638 68.224 68.868 -0.009 0.000 0.878 2 T HN 0.304 nan 8.240 nan 0.000 0.479 3 S N 0.990 116.634 115.700 -0.094 0.000 2.562 3 S HA 0.314 4.783 4.470 -0.003 0.000 0.221 3 S C 0.757 175.297 174.600 -0.101 0.000 0.975 3 S CA -0.249 57.905 58.200 -0.077 0.000 0.918 3 S CB -0.490 62.679 63.200 -0.051 0.000 0.772 3 S HN 0.550 nan 8.310 nan 0.000 0.531 4 I N 3.011 123.473 120.570 -0.180 0.000 2.556 4 I HA 0.022 4.190 4.170 -0.003 0.000 0.284 4 I C 0.385 176.418 176.117 -0.141 0.000 1.114 4 I CA -0.087 61.102 61.300 -0.184 0.000 1.418 4 I CB 0.464 38.263 38.000 -0.336 0.000 1.394 4 I HN -0.024 nan 8.210 nan 0.000 0.552 5 T N 7.079 121.591 114.554 -0.071 0.000 2.908 5 T HA 0.041 4.389 4.350 -0.003 0.000 0.301 5 T C 0.168 174.841 174.700 -0.044 0.000 1.019 5 T CA 0.018 62.093 62.100 -0.042 0.000 1.152 5 T CB 0.048 68.909 68.868 -0.013 0.000 0.966 5 T HN 0.427 nan 8.240 nan 0.000 0.540 6 K N 2.947 123.330 120.400 -0.028 0.000 2.156 6 K HA 0.418 4.737 4.320 -0.003 0.000 0.271 6 K C -0.277 176.323 176.600 -0.001 0.000 0.995 6 K CA -0.616 55.667 56.287 -0.007 0.000 0.890 6 K CB 1.216 33.725 32.500 0.015 0.000 1.073 6 K HN 0.461 nan 8.250 nan 0.000 0.454 7 L N 2.690 123.909 121.223 -0.007 0.000 2.319 7 L HA 0.156 4.494 4.340 -0.003 0.000 0.280 7 L C 1.314 178.188 176.870 0.008 0.000 1.099 7 L CA -0.000 54.849 54.840 0.014 0.000 0.828 7 L CB 0.967 43.043 42.059 0.028 0.000 1.150 7 L HN 0.885 nan 8.230 nan 0.000 0.442 8 T N -1.816 112.751 114.554 0.022 0.000 2.975 8 T HA 0.199 4.548 4.350 -0.003 0.000 0.261 8 T C 0.183 174.893 174.700 0.018 0.000 0.984 8 T CA -0.221 61.886 62.100 0.012 0.000 0.911 8 T CB 0.048 68.923 68.868 0.012 0.000 1.127 8 T HN 0.666 nan 8.240 nan 0.000 0.514 9 N N -0.388 118.334 118.700 0.037 0.000 2.825 9 N HA 0.446 5.185 4.740 -0.003 0.000 0.253 9 N C 0.223 175.785 175.510 0.085 0.000 1.426 9 N CA -1.066 52.010 53.050 0.042 0.000 0.851 9 N CB 0.600 39.110 38.487 0.037 0.000 1.470 9 N HN -0.077 nan 8.380 nan 0.000 0.517 10 L N -0.577 120.696 121.223 0.084 0.000 2.201 10 L HA -0.062 4.276 4.340 -0.003 0.000 0.212 10 L C 1.571 178.568 176.870 0.213 0.000 1.105 10 L CA 1.317 56.255 54.840 0.164 0.000 0.775 10 L CB -0.577 41.550 42.059 0.112 0.000 0.913 10 L HN 0.730 nan 8.230 nan 0.000 0.440 11 T N -0.679 113.949 114.554 0.123 0.000 2.701 11 T HA -0.180 4.168 4.350 -0.003 0.000 0.263 11 T C 1.690 176.444 174.700 0.089 0.000 1.040 11 T CA 1.337 63.491 62.100 0.090 0.000 1.147 11 T CB -0.153 68.748 68.868 0.054 0.000 0.865 11 T HN 0.383 nan 8.240 nan 0.000 0.426 12 E N 0.335 120.589 120.200 0.091 0.000 2.130 12 E HA -0.168 4.180 4.350 -0.003 0.000 0.196 12 E C 1.851 178.520 176.600 0.115 0.000 0.998 12 E CA 1.171 57.619 56.400 0.080 0.000 0.806 12 E CB -0.309 29.434 29.700 0.072 0.000 0.738 12 E HN 0.495 nan 8.360 nan 0.000 0.459 13 F N 1.729 121.686 119.950 0.012 0.000 2.084 13 F HA -0.133 4.397 4.527 0.005 0.000 0.296 13 F C 2.208 178.020 175.800 0.020 0.000 1.111 13 F CA 1.526 59.538 58.000 0.021 0.000 1.224 13 F CB -0.060 38.966 39.000 0.044 0.000 0.991 13 F HN -0.231 nan 8.300 nan 0.000 0.471 14 R N 0.253 120.684 120.500 -0.116 0.000 2.096 14 R HA -0.162 4.176 4.340 -0.003 0.000 0.235 14 R C 1.971 178.178 176.300 -0.156 0.000 1.127 14 R CA 1.420 57.388 56.100 -0.220 0.000 0.968 14 R CB -0.682 29.592 30.300 -0.043 0.000 0.861 14 R HN 0.339 nan 8.270 nan 0.000 0.440 15 N N 1.182 119.840 118.700 -0.070 0.000 2.069 15 N HA -0.177 4.561 4.740 -0.003 0.000 0.191 15 N C 1.777 177.244 175.510 -0.072 0.000 1.031 15 N CA 0.952 53.971 53.050 -0.051 0.000 0.852 15 N CB -0.368 38.110 38.487 -0.015 0.000 1.018 15 N HN 0.095 nan 8.380 nan 0.000 0.423 16 L N 1.238 122.413 121.223 -0.081 0.000 2.043 16 L HA -0.104 4.234 4.340 -0.003 0.000 0.212 16 L C 1.951 178.748 176.870 -0.123 0.000 1.075 16 L CA 1.446 56.236 54.840 -0.084 0.000 0.752 16 L CB -0.378 41.643 42.059 -0.064 0.000 0.891 16 L HN 0.138 nan 8.230 nan 0.000 0.432 17 I N -0.870 119.578 120.570 -0.204 0.000 2.353 17 I HA -0.244 3.924 4.170 -0.003 0.000 0.248 17 I C 2.483 178.523 176.117 -0.128 0.000 1.119 17 I CA 1.292 62.471 61.300 -0.202 0.000 1.417 17 I CB -0.325 37.481 38.000 -0.322 0.000 1.078 17 I HN 0.285 nan 8.210 nan 0.000 0.421 18 K N 0.883 121.216 120.400 -0.112 0.000 2.228 18 K HA -0.098 4.220 4.320 -0.003 0.000 0.202 18 K C 1.683 178.251 176.600 -0.054 0.000 1.051 18 K CA 1.016 57.259 56.287 -0.073 0.000 0.960 18 K CB 0.205 32.669 32.500 -0.060 0.000 0.743 18 K HN 0.366 nan 8.250 nan 0.000 0.458 19 Q N 0.019 119.787 119.800 -0.053 0.000 2.282 19 Q HA 0.147 4.486 4.340 -0.003 0.000 0.206 19 Q C -0.637 175.343 176.000 -0.034 0.000 0.878 19 Q CA -0.069 55.712 55.803 -0.037 0.000 0.944 19 Q CB 0.768 29.489 28.738 -0.029 0.000 1.100 19 Q HN 0.163 nan 8.270 nan 0.000 0.509 20 N N 0.494 119.167 118.700 -0.044 0.000 2.352 20 N HA 0.082 4.821 4.740 -0.003 0.000 0.291 20 N C -0.606 174.877 175.510 -0.045 0.000 1.040 20 N CA -0.258 52.767 53.050 -0.041 0.000 0.864 20 N CB 1.894 40.351 38.487 -0.049 0.000 1.440 20 N HN -0.077 nan 8.380 nan 0.000 0.483 21 D N 1.372 121.751 120.400 -0.034 0.000 2.117 21 D HA -0.047 4.592 4.640 -0.003 0.000 0.197 21 D C -0.128 176.146 176.300 -0.043 0.000 0.987 21 D CA 1.746 55.727 54.000 -0.032 0.000 0.829 21 D CB 0.470 41.259 40.800 -0.019 0.000 0.961 21 D HN 0.419 nan 8.370 nan 0.000 0.460 22 K N 0.147 120.513 120.400 -0.056 0.000 2.513 22 K HA 0.422 4.740 4.320 -0.003 0.000 0.251 22 K C -0.850 175.672 176.600 -0.129 0.000 0.939 22 K CA -0.662 55.575 56.287 -0.084 0.000 0.793 22 K CB 2.913 35.368 32.500 -0.074 0.000 1.241 22 K HN -0.101 nan 8.250 nan 0.000 0.431 23 L N -0.725 120.403 121.223 -0.158 0.000 2.409 23 L HA 0.752 5.091 4.340 -0.003 0.000 0.255 23 L C -1.403 175.322 176.870 -0.241 0.000 1.027 23 L CA -0.959 53.758 54.840 -0.206 0.000 0.834 23 L CB 1.613 43.597 42.059 -0.125 0.000 1.426 23 L HN 0.390 nan 8.230 nan 0.000 0.411 24 V N 2.363 122.092 119.914 -0.308 0.000 2.686 24 V HA 0.525 4.643 4.120 -0.003 0.000 0.306 24 V C -0.249 175.831 176.094 -0.024 0.000 1.065 24 V CA -0.242 61.947 62.300 -0.185 0.000 0.894 24 V CB 2.224 33.815 31.823 -0.388 0.000 1.004 24 V HN 0.658 nan 8.190 nan 0.000 0.424 25 I N 3.426 124.041 120.570 0.075 0.000 2.355 25 I HA 0.358 4.527 4.170 -0.003 0.000 0.288 25 I C -0.575 175.570 176.117 0.046 0.000 0.999 25 I CA -0.396 60.894 61.300 -0.016 0.000 1.163 25 I CB 1.700 39.607 38.000 -0.156 0.000 1.316 25 I HN 0.554 nan 8.210 nan 0.000 0.454 26 D N 7.300 127.756 120.400 0.093 0.000 2.393 26 D HA 0.163 4.801 4.640 -0.003 0.000 0.232 26 D C -0.819 175.452 176.300 -0.048 0.000 1.192 26 D CA -0.071 54.025 54.000 0.160 0.000 0.882 26 D CB 0.234 41.280 40.800 0.410 0.000 1.038 26 D HN 0.116 nan 8.370 nan 0.000 0.499 27 F N 4.748 124.657 119.950 -0.068 0.000 2.413 27 F HA 0.242 4.763 4.527 -0.009 0.000 0.359 27 F C 0.173 175.922 175.800 -0.085 0.000 1.122 27 F CA -0.539 57.419 58.000 -0.071 0.000 1.160 27 F CB 0.214 39.139 39.000 -0.126 0.000 1.146 27 F HN 0.281 nan 8.300 nan 0.000 0.514 28 Y N 1.509 121.781 120.300 -0.046 0.000 2.665 28 Y HA 0.939 5.487 4.550 -0.004 0.000 0.336 28 Y C -1.197 174.553 175.900 -0.249 0.000 1.085 28 Y CA -1.816 56.195 58.100 -0.148 0.000 1.096 28 Y CB 1.271 39.688 38.460 -0.072 0.000 1.301 28 Y HN 0.512 nan 8.280 nan 0.000 0.493 29 A N 0.306 122.825 122.820 -0.501 0.000 2.498 29 A HA 0.492 4.810 4.320 -0.003 0.000 0.298 29 A C 0.627 177.849 177.584 -0.603 0.000 1.075 29 A CA -0.295 51.208 52.037 -0.890 0.000 0.714 29 A CB 0.964 18.836 19.000 -1.880 0.000 1.299 29 A HN 1.131 nan 8.150 nan 0.000 0.407 30 T N -1.458 112.830 114.554 -0.444 0.000 2.833 30 T HA -0.144 4.204 4.350 -0.003 0.000 0.269 30 T C 1.285 175.932 174.700 -0.089 0.000 1.054 30 T CA 1.782 63.811 62.100 -0.119 0.000 1.135 30 T CB -0.443 68.433 68.868 0.013 0.000 0.869 30 T HN 0.909 nan 8.240 nan 0.000 0.466 31 W N 0.638 121.976 121.300 0.062 0.000 3.077 31 W HA 0.409 5.067 4.660 -0.003 0.000 0.245 31 W C 0.506 177.052 176.519 0.045 0.000 1.316 31 W CA -1.193 56.178 57.345 0.043 0.000 1.537 31 W CB -1.206 28.268 29.460 0.024 0.000 1.131 31 W HN 0.242 nan 8.180 nan 0.000 0.695 32 C N 3.621 122.851 119.300 -0.116 0.000 2.256 32 C HA 0.577 5.035 4.460 -0.003 0.000 0.333 32 C C 2.086 177.093 174.990 0.028 0.000 1.183 32 C CA 0.404 59.408 59.018 -0.024 0.000 1.692 32 C CB -0.200 27.331 27.740 -0.347 0.000 2.274 32 C HN 0.463 nan 8.230 nan 0.000 0.509 33 G N 6.430 115.287 108.800 0.096 0.000 2.433 33 G HA2 -0.088 3.871 3.960 -0.003 0.000 0.216 33 G HA3 -0.088 3.871 3.960 -0.003 0.000 0.216 33 G C -0.685 174.237 174.900 0.037 0.000 1.186 33 G CA 0.980 46.117 45.100 0.062 0.000 0.779 33 G HN 0.621 nan 8.290 nan 0.000 0.543 34 P HA -0.004 nan 4.420 nan 0.000 0.220 34 P C 1.780 179.102 177.300 0.036 0.000 1.148 34 P CA 0.796 63.923 63.100 0.045 0.000 0.803 34 P CB -0.088 31.647 31.700 0.059 0.000 0.782 35 C N -0.232 119.076 119.300 0.013 0.000 2.432 35 C HA -0.115 4.343 4.460 -0.003 0.000 0.277 35 C C 2.455 177.397 174.990 -0.079 0.000 1.249 35 C CA 0.887 59.900 59.018 -0.008 0.000 1.725 35 C CB -1.343 26.383 27.740 -0.024 0.000 2.028 35 C HN 0.292 nan 8.230 nan 0.000 0.477 36 K N 0.268 120.616 120.400 -0.087 0.000 2.057 36 K HA -0.115 4.203 4.320 -0.003 0.000 0.207 36 K C 2.027 178.562 176.600 -0.107 0.000 1.049 36 K CA 1.213 57.415 56.287 -0.140 0.000 0.931 36 K CB -0.226 32.229 32.500 -0.075 0.000 0.714 36 K HN 0.382 nan 8.250 nan 0.000 0.440 37 M N 0.160 119.742 119.600 -0.029 0.000 2.267 37 M HA -0.086 4.392 4.480 -0.003 0.000 0.263 37 M C 1.854 178.207 176.300 0.087 0.000 1.063 37 M CA 1.350 56.664 55.300 0.024 0.000 1.090 37 M CB -0.583 32.042 32.600 0.041 0.000 1.392 37 M HN 0.165 nan 8.290 nan 0.000 0.422 38 M N -0.479 119.157 119.600 0.059 0.000 2.492 38 M HA -0.071 4.407 4.480 -0.003 0.000 0.262 38 M C 1.882 178.217 176.300 0.058 0.000 1.090 38 M CA 0.879 56.257 55.300 0.129 0.000 1.110 38 M CB -0.901 31.819 32.600 0.200 0.000 1.407 38 M HN 0.379 nan 8.290 nan 0.000 0.470 39 Q N 0.588 120.295 119.800 -0.156 0.000 2.045 39 Q HA -0.171 4.168 4.340 -0.003 0.000 0.206 39 Q C -0.598 175.323 176.000 -0.132 0.000 0.991 39 Q CA 1.691 57.290 55.803 -0.339 0.000 0.851 39 Q CB -1.273 27.113 28.738 -0.586 0.000 0.911 39 Q HN 0.385 nan 8.270 nan 0.000 0.418 40 P HA -0.156 nan 4.420 nan 0.000 0.218 40 P C 0.375 177.536 177.300 -0.233 0.000 1.149 40 P CA 1.527 64.515 63.100 -0.186 0.000 0.817 40 P CB -0.038 31.511 31.700 -0.251 0.000 0.785 41 H N -0.752 118.278 119.070 -0.067 0.000 2.357 41 H HA -0.001 4.554 4.556 -0.003 0.000 0.301 41 H C 2.121 177.399 175.328 -0.084 0.000 1.082 41 H CA 0.819 56.828 56.048 -0.066 0.000 1.342 41 H CB -0.701 29.021 29.762 -0.068 0.000 1.389 41 H HN -0.054 nan 8.280 nan 0.000 0.511 42 L N 0.236 121.481 121.223 0.038 0.000 2.046 42 L HA -0.179 4.160 4.340 -0.003 0.000 0.208 42 L C 2.139 178.930 176.870 -0.130 0.000 1.077 42 L CA 1.715 56.542 54.840 -0.021 0.000 0.747 42 L CB -1.107 41.030 42.059 0.130 0.000 0.896 42 L HN 0.366 nan 8.230 nan 0.000 0.432 43 T N -0.293 114.221 114.554 -0.067 0.000 2.635 43 T HA -0.258 4.090 4.350 -0.003 0.000 0.267 43 T C 1.938 176.556 174.700 -0.138 0.000 1.040 43 T CA 1.988 64.032 62.100 -0.093 0.000 1.156 43 T CB -0.089 68.743 68.868 -0.060 0.000 0.863 43 T HN 0.063 nan 8.240 nan 0.000 0.430 44 K N 1.056 121.389 120.400 -0.113 0.000 2.057 44 K HA 0.059 4.377 4.320 -0.003 0.000 0.207 44 K C 2.099 178.653 176.600 -0.077 0.000 1.049 44 K CA 1.265 57.498 56.287 -0.090 0.000 0.931 44 K CB -0.787 31.672 32.500 -0.068 0.000 0.714 44 K HN 0.331 nan 8.250 nan 0.000 0.440 45 L N 0.096 121.268 121.223 -0.084 0.000 2.046 45 L HA -0.138 4.201 4.340 -0.003 0.000 0.208 45 L C 2.357 179.113 176.870 -0.189 0.000 1.077 45 L CA 1.180 56.027 54.840 0.011 0.000 0.747 45 L CB -0.365 41.704 42.059 0.017 0.000 0.896 45 L HN 0.173 nan 8.230 nan 0.000 0.432 46 I N -0.563 119.616 120.570 -0.652 0.000 2.208 46 I HA -0.348 3.820 4.170 -0.003 0.000 0.245 46 I C 2.650 178.657 176.117 -0.183 0.000 1.097 46 I CA 1.425 62.327 61.300 -0.663 0.000 1.363 46 I CB -0.259 37.395 38.000 -0.575 0.000 1.051 46 I HN 0.364 nan 8.210 nan 0.000 0.413 47 Q N 0.360 120.074 119.800 -0.143 0.000 2.050 47 Q HA -0.184 4.154 4.340 -0.003 0.000 0.202 47 Q C 2.337 178.290 176.000 -0.079 0.000 0.980 47 Q CA 1.840 57.592 55.803 -0.086 0.000 0.840 47 Q CB -0.279 28.409 28.738 -0.084 0.000 0.898 47 Q HN 0.584 nan 8.270 nan 0.000 0.424 48 A N -0.494 122.268 122.820 -0.097 0.000 2.123 48 A HA -0.041 4.278 4.320 -0.003 0.000 0.214 48 A C 0.152 177.453 177.584 -0.471 0.000 1.152 48 A CA 0.544 52.425 52.037 -0.261 0.000 0.728 48 A CB 0.108 18.937 19.000 -0.286 0.000 0.814 48 A HN 0.341 nan 8.150 nan 0.000 0.464 49 Y N -0.293 120.058 120.300 0.085 0.000 2.658 49 Y HA 0.272 4.821 4.550 -0.002 0.000 0.362 49 Y C -1.706 174.303 175.900 0.182 0.000 1.017 49 Y CA -1.973 56.223 58.100 0.161 0.000 1.134 49 Y CB 1.056 39.679 38.460 0.272 0.000 1.144 49 Y HN 0.213 nan 8.280 nan 0.000 0.655 50 P HA -0.115 nan 4.420 nan 0.000 0.226 50 P C 0.371 177.749 177.300 0.130 0.000 1.153 50 P CA 1.346 64.520 63.100 0.122 0.000 0.777 50 P CB 0.580 32.309 31.700 0.048 0.000 0.794 51 D N -0.475 120.008 120.400 0.139 0.000 2.339 51 D HA 0.081 4.719 4.640 -0.003 0.000 0.217 51 D C 0.295 176.643 176.300 0.081 0.000 1.050 51 D CA 0.268 54.326 54.000 0.096 0.000 0.856 51 D CB 0.605 41.453 40.800 0.080 0.000 0.922 51 D HN 0.073 nan 8.370 nan 0.000 0.518 52 V N 1.214 121.202 119.914 0.123 0.000 2.459 52 V HA 0.273 4.392 4.120 -0.003 0.000 0.295 52 V C 0.210 176.292 176.094 -0.019 0.000 1.029 52 V CA -1.022 61.262 62.300 -0.026 0.000 0.874 52 V CB 2.206 33.953 31.823 -0.127 0.000 0.985 52 V HN -0.138 nan 8.190 nan 0.000 0.438 53 R N 4.108 124.540 120.500 -0.112 0.000 2.234 53 R HA 0.438 4.776 4.340 -0.003 0.000 0.324 53 R C -1.431 174.782 176.300 -0.145 0.000 1.054 53 R CA -0.039 56.043 56.100 -0.031 0.000 0.912 53 R CB 0.042 30.323 30.300 -0.031 0.000 1.030 53 R HN 0.423 nan 8.270 nan 0.000 0.455 54 F N 5.151 125.108 119.950 0.013 0.000 2.436 54 F HA 0.463 4.991 4.527 0.001 0.000 0.340 54 F C 0.187 175.980 175.800 -0.013 0.000 1.113 54 F CA -0.514 57.494 58.000 0.013 0.000 1.022 54 F CB 1.706 40.720 39.000 0.024 0.000 1.128 54 F HN 0.368 nan 8.300 nan 0.000 0.466 55 V N 0.416 120.410 119.914 0.134 0.000 3.160 55 V HA 0.778 4.897 4.120 -0.003 0.000 0.310 55 V C -1.191 174.912 176.094 0.015 0.000 1.181 55 V CA -1.270 61.055 62.300 0.042 0.000 1.047 55 V CB 2.142 33.967 31.823 0.003 0.000 1.068 55 V HN 0.760 nan 8.190 nan 0.000 0.441 56 K N 0.384 120.763 120.400 -0.035 0.000 2.395 56 K HA 0.867 5.185 4.320 -0.003 0.000 0.247 56 K C -1.506 175.089 176.600 -0.007 0.000 0.973 56 K CA -0.590 55.699 56.287 0.003 0.000 0.828 56 K CB 2.050 34.527 32.500 -0.038 0.000 1.272 56 K HN 0.895 nan 8.250 nan 0.000 0.439 57 C N 2.094 121.370 119.300 -0.040 0.000 2.505 57 C HA 0.315 4.773 4.460 -0.003 0.000 0.342 57 C C -1.242 173.563 174.990 -0.308 0.000 1.121 57 C CA -0.612 58.288 59.018 -0.196 0.000 1.306 57 C CB 0.646 28.071 27.740 -0.525 0.000 1.897 57 C HN 0.951 nan 8.230 nan 0.000 0.446 58 D N 3.598 123.733 120.400 -0.441 0.000 2.336 58 D HA 0.097 4.735 4.640 -0.003 0.000 0.249 58 D C 1.435 177.541 176.300 -0.324 0.000 1.213 58 D CA 0.110 53.642 54.000 -0.779 0.000 0.870 58 D CB 1.519 41.990 40.800 -0.549 0.000 1.076 58 D HN 0.642 nan 8.370 nan 0.000 0.483 59 V N 1.758 121.517 119.914 -0.259 0.000 2.594 59 V HA -0.153 3.965 4.120 -0.003 0.000 0.253 59 V C 1.243 177.315 176.094 -0.035 0.000 1.069 59 V CA 1.385 63.649 62.300 -0.059 0.000 1.082 59 V CB -0.194 31.621 31.823 -0.013 0.000 0.680 59 V HN 0.319 nan 8.190 nan 0.000 0.469 60 D N 0.826 121.194 120.400 -0.053 0.000 2.213 60 D HA -0.081 4.558 4.640 -0.003 0.000 0.205 60 D C 2.226 178.521 176.300 -0.008 0.000 0.961 60 D CA 1.592 55.604 54.000 0.020 0.000 0.853 60 D CB 0.052 40.905 40.800 0.088 0.000 0.967 60 D HN 0.903 nan 8.370 nan 0.000 0.496 61 E N -0.066 120.104 120.200 -0.049 0.000 2.318 61 E HA 0.023 4.371 4.350 -0.003 0.000 0.193 61 E C 0.158 176.741 176.600 -0.027 0.000 0.998 61 E CA 0.475 56.855 56.400 -0.033 0.000 0.859 61 E CB 0.277 29.953 29.700 -0.040 0.000 0.812 61 E HN -0.175 nan 8.360 nan 0.000 0.492 62 S N 2.242 117.920 115.700 -0.035 0.000 2.327 62 S HA 0.206 4.674 4.470 -0.003 0.000 0.203 62 S C -2.081 172.508 174.600 -0.018 0.000 1.326 62 S CA -0.978 57.209 58.200 -0.022 0.000 1.248 62 S CB 1.425 64.614 63.200 -0.019 0.000 1.199 62 S HN 0.227 nan 8.310 nan 0.000 0.422 63 P HA -0.095 nan 4.420 nan 0.000 0.220 63 P C 0.542 177.811 177.300 -0.052 0.000 1.148 63 P CA 1.125 64.208 63.100 -0.027 0.000 0.803 63 P CB 0.206 31.895 31.700 -0.017 0.000 0.782 64 D N -0.116 120.253 120.400 -0.052 0.000 2.144 64 D HA -0.059 4.580 4.640 -0.003 0.000 0.200 64 D C 2.145 178.366 176.300 -0.132 0.000 0.978 64 D CA 0.836 54.792 54.000 -0.073 0.000 0.833 64 D CB -0.526 40.244 40.800 -0.051 0.000 0.961 64 D HN 0.254 nan 8.370 nan 0.000 0.470 65 I N 1.091 121.574 120.570 -0.145 0.000 2.252 65 I HA -0.200 3.969 4.170 -0.003 0.000 0.245 65 I C 2.499 178.479 176.117 -0.229 0.000 1.102 65 I CA 0.871 62.005 61.300 -0.277 0.000 1.385 65 I CB -0.279 37.613 38.000 -0.181 0.000 1.064 65 I HN -0.093 nan 8.210 nan 0.000 0.414 66 A N 1.026 123.777 122.820 -0.115 0.000 1.908 66 A HA -0.280 4.038 4.320 -0.003 0.000 0.218 66 A C 2.397 179.803 177.584 -0.297 0.000 1.181 66 A CA 2.106 53.968 52.037 -0.292 0.000 0.627 66 A CB -0.569 18.346 19.000 -0.143 0.000 0.818 66 A HN 0.384 nan 8.150 nan 0.000 0.445 67 K N -0.405 119.884 120.400 -0.185 0.000 2.026 67 K HA -0.229 4.089 4.320 -0.003 0.000 0.208 67 K C 2.027 178.536 176.600 -0.152 0.000 1.048 67 K CA 1.791 57.991 56.287 -0.144 0.000 0.929 67 K CB -0.152 32.291 32.500 -0.095 0.000 0.713 67 K HN 0.365 nan 8.250 nan 0.000 0.439 68 E N 0.384 120.479 120.200 -0.176 0.000 2.153 68 E HA -0.148 4.200 4.350 -0.003 0.000 0.194 68 E C 1.041 177.570 176.600 -0.120 0.000 0.988 68 E CA 1.428 57.746 56.400 -0.136 0.000 0.811 68 E CB -0.276 29.322 29.700 -0.171 0.000 0.746 68 E HN 0.401 nan 8.360 nan 0.000 0.466 69 C N 1.296 120.464 119.300 -0.221 0.000 2.625 69 C HA 0.225 4.684 4.460 -0.003 0.000 0.285 69 C C -0.055 174.799 174.990 -0.227 0.000 1.279 69 C CA 0.021 58.918 59.018 -0.203 0.000 1.698 69 C CB -1.698 25.836 27.740 -0.342 0.000 1.821 69 C HN 0.460 nan 8.230 nan 0.000 0.600 70 E N 0.036 120.121 120.200 -0.192 0.000 2.199 70 E HA -0.183 4.165 4.350 -0.003 0.000 0.208 70 E C -0.313 176.171 176.600 -0.194 0.000 1.310 70 E CA -0.054 56.254 56.400 -0.154 0.000 0.709 70 E CB -0.953 28.692 29.700 -0.091 0.000 1.127 70 E HN 0.460 nan 8.360 nan 0.000 0.354 71 V N 1.717 121.453 119.914 -0.296 0.000 2.387 71 V HA 0.058 4.176 4.120 -0.003 0.000 0.260 71 V C 1.518 177.514 176.094 -0.164 0.000 1.054 71 V CA 1.191 63.302 62.300 -0.314 0.000 0.967 71 V CB 0.902 32.389 31.823 -0.560 0.000 1.036 71 V HN 0.516 nan 8.190 nan 0.000 0.481 72 T N 0.943 115.436 114.554 -0.102 0.000 3.040 72 T HA 0.605 4.953 4.350 -0.003 0.000 0.266 72 T C 0.280 174.972 174.700 -0.013 0.000 1.005 72 T CA 0.428 62.498 62.100 -0.049 0.000 0.906 72 T CB 0.584 69.426 68.868 -0.042 0.000 1.082 72 T HN 0.800 nan 8.240 nan 0.000 0.531 73 A N 1.791 124.602 122.820 -0.015 0.000 2.515 73 A HA 0.801 5.119 4.320 -0.003 0.000 0.298 73 A C -0.981 176.614 177.584 0.019 0.000 1.059 73 A CA -0.952 51.098 52.037 0.022 0.000 0.698 73 A CB 1.351 20.360 19.000 0.016 0.000 1.289 73 A HN 0.225 nan 8.150 nan 0.000 0.404 74 M N 3.051 122.689 119.600 0.063 0.000 2.383 74 M HA 0.455 4.934 4.480 -0.003 0.000 0.325 74 M C -2.489 173.822 176.300 0.018 0.000 1.092 74 M CA -2.502 52.811 55.300 0.022 0.000 0.961 74 M CB 1.012 33.636 32.600 0.040 0.000 1.672 74 M HN 0.552 nan 8.290 nan 0.000 0.438 75 P HA 0.388 nan 4.420 nan 0.000 0.276 75 P C -0.852 176.309 177.300 -0.232 0.000 1.252 75 P CA -0.163 62.827 63.100 -0.184 0.000 0.802 75 P CB 0.845 32.378 31.700 -0.277 0.000 1.035 76 T N 1.038 115.395 114.554 -0.330 0.000 2.881 76 T HA 0.530 4.878 4.350 -0.003 0.000 0.290 76 T C -0.871 173.628 174.700 -0.334 0.000 1.000 76 T CA -0.083 61.881 62.100 -0.226 0.000 0.978 76 T CB 0.403 69.222 68.868 -0.082 0.000 0.997 76 T HN 0.119 nan 8.240 nan 0.000 0.443 77 F N 1.901 121.968 119.950 0.196 0.000 2.402 77 F HA 0.559 5.083 4.527 -0.004 0.000 0.355 77 F C 0.128 176.038 175.800 0.184 0.000 1.123 77 F CA -1.026 57.094 58.000 0.200 0.000 1.021 77 F CB 1.219 40.297 39.000 0.131 0.000 1.160 77 F HN 0.159 nan 8.300 nan 0.000 0.451 78 V N 5.245 125.387 119.914 0.381 0.000 2.439 78 V HA 0.399 4.517 4.120 -0.003 0.000 0.282 78 V C 0.059 176.268 176.094 0.191 0.000 1.039 78 V CA -0.684 61.791 62.300 0.292 0.000 0.913 78 V CB 1.564 33.642 31.823 0.425 0.000 0.983 78 V HN 0.553 nan 8.190 nan 0.000 0.460 79 L N 4.235 125.529 121.223 0.117 0.000 2.325 79 L HA 0.902 5.240 4.340 -0.003 0.000 0.278 79 L C 0.467 177.348 176.870 0.019 0.000 1.023 79 L CA -0.356 54.505 54.840 0.035 0.000 0.811 79 L CB 1.884 43.947 42.059 0.006 0.000 1.249 79 L HN 0.753 nan 8.230 nan 0.000 0.431 80 G N 1.474 110.258 108.800 -0.026 0.000 2.659 80 G HA2 0.651 4.610 3.960 -0.003 0.000 0.296 80 G HA3 0.651 4.610 3.960 -0.003 0.000 0.296 80 G C -1.825 173.044 174.900 -0.053 0.000 1.369 80 G CA -0.452 44.629 45.100 -0.033 0.000 0.937 80 G HN 0.537 nan 8.290 nan 0.000 0.485 81 K N 1.019 121.393 120.400 -0.045 0.000 2.570 81 K HA 0.397 4.716 4.320 -0.003 0.000 0.256 81 K C -1.056 175.523 176.600 -0.036 0.000 0.939 81 K CA -0.573 55.688 56.287 -0.042 0.000 0.833 81 K CB 1.370 33.849 32.500 -0.035 0.000 1.318 81 K HN 0.412 nan 8.250 nan 0.000 0.433 82 D N 3.182 123.561 120.400 -0.035 0.000 2.708 82 D HA -0.185 4.454 4.640 -0.003 0.000 0.236 82 D C 0.612 176.891 176.300 -0.034 0.000 1.146 82 D CA 2.194 56.176 54.000 -0.030 0.000 0.662 82 D CB -1.207 39.580 40.800 -0.022 0.000 1.059 82 D HN 1.122 nan 8.370 nan 0.000 0.428 83 G N -0.242 108.530 108.800 -0.047 0.000 2.143 83 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.249 83 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.249 83 G C 0.073 174.939 174.900 -0.057 0.000 0.981 83 G CA 0.778 45.845 45.100 -0.056 0.000 0.665 83 G HN 0.825 nan 8.290 nan 0.000 0.528 84 Q N -0.546 119.225 119.800 -0.048 0.000 2.416 84 Q HA 0.745 5.083 4.340 -0.003 0.000 0.281 84 Q C -0.591 175.392 176.000 -0.027 0.000 1.067 84 Q CA -1.293 54.487 55.803 -0.037 0.000 0.809 84 Q CB 1.522 30.248 28.738 -0.019 0.000 1.418 84 Q HN 0.268 nan 8.270 nan 0.000 0.411 85 L N 3.176 124.396 121.223 -0.006 0.000 2.380 85 L HA 0.288 4.627 4.340 -0.003 0.000 0.273 85 L C 1.014 177.899 176.870 0.025 0.000 1.138 85 L CA -0.178 54.678 54.840 0.026 0.000 0.832 85 L CB 0.575 42.682 42.059 0.080 0.000 1.124 85 L HN 0.821 nan 8.230 nan 0.000 0.454 86 I N -1.171 119.413 120.570 0.023 0.000 4.139 86 I HA 0.573 4.741 4.170 -0.003 0.000 0.320 86 I C 0.692 176.823 176.117 0.023 0.000 1.290 86 I CA 0.065 61.374 61.300 0.016 0.000 1.253 86 I CB 0.832 38.834 38.000 0.002 0.000 1.122 86 I HN 0.603 nan 8.210 nan 0.000 0.421 87 G N 0.899 109.721 108.800 0.038 0.000 2.320 87 G HA2 0.416 4.374 3.960 -0.003 0.000 0.296 87 G HA3 0.416 4.374 3.960 -0.003 0.000 0.296 87 G C -2.014 172.926 174.900 0.066 0.000 1.306 87 G CA -0.933 44.193 45.100 0.042 0.000 0.836 87 G HN 0.072 nan 8.290 nan 0.000 0.517 88 K N -0.206 120.235 120.400 0.069 0.000 2.464 88 K HA 0.597 4.916 4.320 -0.003 0.000 0.253 88 K C -0.971 175.695 176.600 0.110 0.000 0.933 88 K CA -0.886 55.461 56.287 0.100 0.000 0.801 88 K CB 2.572 35.113 32.500 0.069 0.000 1.271 88 K HN 0.295 nan 8.250 nan 0.000 0.430 89 I N 3.981 124.659 120.570 0.179 0.000 2.339 89 I HA 0.370 4.538 4.170 -0.003 0.000 0.290 89 I C -0.146 176.117 176.117 0.244 0.000 0.994 89 I CA -0.561 60.855 61.300 0.194 0.000 1.191 89 I CB 0.983 39.104 38.000 0.202 0.000 1.343 89 I HN 0.518 nan 8.210 nan 0.000 0.458 90 I N 4.836 125.498 120.570 0.155 0.000 2.354 90 I HA 0.670 4.838 4.170 -0.003 0.000 0.292 90 I C 0.625 176.819 176.117 0.128 0.000 0.989 90 I CA -0.106 61.263 61.300 0.115 0.000 1.188 90 I CB 1.641 39.675 38.000 0.057 0.000 1.342 90 I HN 0.811 nan 8.210 nan 0.000 0.457 91 G N 4.195 113.073 108.800 0.129 0.000 2.663 91 G HA2 0.043 4.002 3.960 -0.003 0.000 0.686 91 G HA3 0.043 4.002 3.960 -0.003 0.000 0.686 91 G C -0.292 174.739 174.900 0.219 0.000 1.288 91 G CA -0.454 44.724 45.100 0.129 0.000 0.836 91 G HN 0.999 nan 8.290 nan 0.000 0.584 92 A N 0.757 123.668 122.820 0.150 0.000 2.981 92 A HA 0.504 4.822 4.320 -0.003 0.000 0.280 92 A C 0.694 178.299 177.584 0.036 0.000 1.797 92 A CA 0.613 52.728 52.037 0.129 0.000 1.456 92 A CB -0.514 18.529 19.000 0.073 0.000 1.057 92 A HN 1.215 nan 8.150 nan 0.000 0.602 93 N N 2.708 121.431 118.700 0.037 0.000 2.716 93 N HA 0.262 5.000 4.740 -0.003 0.000 0.253 93 N C -2.239 173.204 175.510 -0.112 0.000 1.170 93 N CA -1.876 51.153 53.050 -0.035 0.000 0.807 93 N CB 1.697 40.192 38.487 0.013 0.000 1.183 93 N HN 0.151 nan 8.380 nan 0.000 0.524 94 P HA -0.034 nan 4.420 nan 0.000 0.219 94 P C 1.110 178.340 177.300 -0.117 0.000 1.150 94 P CA 1.006 63.963 63.100 -0.237 0.000 0.814 94 P CB 0.420 31.849 31.700 -0.452 0.000 0.787 95 T N 0.355 114.860 114.554 -0.082 0.000 2.708 95 T HA -0.097 4.251 4.350 -0.003 0.000 0.266 95 T C 2.055 176.735 174.700 -0.033 0.000 1.037 95 T CA 1.884 63.963 62.100 -0.035 0.000 1.146 95 T CB -0.850 68.007 68.868 -0.019 0.000 0.865 95 T HN 0.080 nan 8.240 nan 0.000 0.435 96 A N 1.148 123.947 122.820 -0.035 0.000 1.930 96 A HA 0.014 4.333 4.320 -0.003 0.000 0.217 96 A C 2.234 179.791 177.584 -0.045 0.000 1.175 96 A CA 1.173 53.196 52.037 -0.023 0.000 0.627 96 A CB -0.785 18.214 19.000 -0.001 0.000 0.815 96 A HN 0.391 nan 8.150 nan 0.000 0.443 97 L N 0.249 121.419 121.223 -0.088 0.000 1.989 97 L HA -0.181 4.157 4.340 -0.003 0.000 0.211 97 L C 2.292 179.083 176.870 -0.131 0.000 1.071 97 L CA 2.808 57.553 54.840 -0.157 0.000 0.749 97 L CB -0.788 41.057 42.059 -0.357 0.000 0.890 97 L HN 0.615 nan 8.230 nan 0.000 0.431 98 E N -0.715 119.428 120.200 -0.095 0.000 2.077 98 E HA -0.317 4.031 4.350 -0.003 0.000 0.193 98 E C 2.195 178.746 176.600 -0.082 0.000 0.989 98 E CA 1.314 57.671 56.400 -0.071 0.000 0.800 98 E CB -0.101 29.617 29.700 0.029 0.000 0.746 98 E HN 0.327 nan 8.360 nan 0.000 0.452 99 K N 0.350 120.724 120.400 -0.043 0.000 2.044 99 K HA -0.120 4.198 4.320 -0.003 0.000 0.210 99 K C 1.937 178.504 176.600 -0.056 0.000 1.049 99 K CA 1.952 58.221 56.287 -0.030 0.000 0.927 99 K CB -1.037 31.456 32.500 -0.011 0.000 0.713 99 K HN 0.238 nan 8.250 nan 0.000 0.443 100 G N 0.483 109.244 108.800 -0.065 0.000 2.422 100 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.218 100 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.218 100 G C 1.646 176.476 174.900 -0.117 0.000 1.146 100 G CA 1.088 46.148 45.100 -0.065 0.000 0.769 100 G HN 0.359 nan 8.290 nan 0.000 0.547 101 I N 0.210 120.662 120.570 -0.196 0.000 2.252 101 I HA -0.084 4.085 4.170 -0.003 0.000 0.245 101 I C 2.648 178.539 176.117 -0.376 0.000 1.102 101 I CA 1.229 62.327 61.300 -0.336 0.000 1.385 101 I CB -0.135 37.578 38.000 -0.479 0.000 1.064 101 I HN 0.125 nan 8.210 nan 0.000 0.414 102 K N 0.845 121.064 120.400 -0.302 0.000 2.097 102 K HA -0.208 4.110 4.320 -0.003 0.000 0.206 102 K C 1.306 177.895 176.600 -0.018 0.000 1.049 102 K CA 1.647 57.884 56.287 -0.085 0.000 0.933 102 K CB 0.040 32.570 32.500 0.049 0.000 0.717 102 K HN 0.212 nan 8.250 nan 0.000 0.442 103 D N 0.674 121.047 120.400 -0.045 0.000 2.347 103 D HA 0.008 4.646 4.640 -0.003 0.000 0.215 103 D C 0.748 177.033 176.300 -0.027 0.000 0.976 103 D CA 0.346 54.333 54.000 -0.021 0.000 0.884 103 D CB 0.084 40.872 40.800 -0.020 0.000 0.915 103 D HN 0.194 nan 8.370 nan 0.000 0.526 104 L N 0.000 121.191 121.223 -0.053 0.000 2.949 104 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 104 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 104 L CB 0.000 42.007 42.059 -0.086 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502