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 1irj_1_C DATA FIRST_RESID 4 DATA SEQUENCE KMSQLERNIE TIINTFHQYS VKLGHPDTLN QGEFKELVRK DLQNFLKKEN DATA SEQUENCE KNEKVIEHIM EDLDTNADKQ LSFEEFIMLM ARL 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.608 176.600 0.013 0.000 0.988 4 K CA 0.000 56.293 56.287 0.011 0.000 0.838 4 K CB 0.000 32.506 32.500 0.009 0.000 1.064 5 M N 2.873 122.481 119.600 0.014 0.000 2.188 5 M HA 0.175 4.651 4.480 -0.006 0.000 0.354 5 M C 0.068 176.380 176.300 0.019 0.000 1.342 5 M CA 0.127 55.437 55.300 0.017 0.000 1.117 5 M CB 1.166 33.777 32.600 0.018 0.000 1.670 5 M HN 0.257 nan 8.290 nan 0.000 0.466 6 S N 3.158 118.870 115.700 0.021 0.000 2.634 6 S HA 0.161 4.627 4.470 -0.006 0.000 0.261 6 S C 0.770 175.386 174.600 0.026 0.000 1.271 6 S CA -0.498 57.715 58.200 0.022 0.000 0.985 6 S CB 0.809 64.022 63.200 0.022 0.000 0.968 6 S HN 0.784 nan 8.310 nan 0.000 0.568 7 Q N -0.358 119.458 119.800 0.027 0.000 2.119 7 Q HA 0.014 4.350 4.340 -0.006 0.000 0.201 7 Q C 1.838 177.860 176.000 0.037 0.000 0.972 7 Q CA 1.410 57.231 55.803 0.031 0.000 0.847 7 Q CB -0.658 28.098 28.738 0.030 0.000 0.903 7 Q HN 0.761 nan 8.270 nan 0.000 0.433 8 L N 0.588 121.832 121.223 0.036 0.000 1.994 8 L HA -0.175 4.162 4.340 -0.006 0.000 0.208 8 L C 1.717 178.615 176.870 0.046 0.000 1.071 8 L CA 1.993 56.857 54.840 0.041 0.000 0.745 8 L CB -0.500 41.580 42.059 0.036 0.000 0.892 8 L HN 0.241 nan 8.230 nan 0.000 0.431 9 E N -0.822 119.402 120.200 0.040 0.000 2.051 9 E HA -0.223 4.124 4.350 -0.006 0.000 0.192 9 E C 2.287 178.914 176.600 0.045 0.000 0.991 9 E CA 1.260 57.684 56.400 0.041 0.000 0.799 9 E CB -0.179 29.540 29.700 0.032 0.000 0.748 9 E HN 0.445 nan 8.360 nan 0.000 0.449 10 R N 0.720 121.245 120.500 0.041 0.000 2.083 10 R HA -0.105 4.231 4.340 -0.006 0.000 0.237 10 R C 2.117 178.450 176.300 0.055 0.000 1.137 10 R CA 1.186 57.311 56.100 0.043 0.000 0.951 10 R CB -0.438 29.884 30.300 0.037 0.000 0.851 10 R HN 0.269 nan 8.270 nan 0.000 0.434 11 N N 0.736 119.472 118.700 0.060 0.000 2.166 11 N HA -0.119 4.618 4.740 -0.006 0.000 0.186 11 N C 1.999 177.567 175.510 0.096 0.000 1.019 11 N CA 1.059 54.154 53.050 0.075 0.000 0.856 11 N CB -0.083 38.447 38.487 0.072 0.000 0.993 11 N HN 0.222 nan 8.380 nan 0.000 0.426 12 I N 1.789 122.414 120.570 0.091 0.000 2.179 12 I HA -0.271 3.895 4.170 -0.006 0.000 0.242 12 I C 2.678 178.863 176.117 0.114 0.000 1.088 12 I CA 1.227 62.595 61.300 0.114 0.000 1.357 12 I CB -0.295 37.763 38.000 0.097 0.000 1.051 12 I HN 0.262 nan 8.210 nan 0.000 0.409 13 E N 0.427 120.675 120.200 0.081 0.000 2.150 13 E HA -0.197 4.149 4.350 -0.006 0.000 0.193 13 E C 1.882 178.534 176.600 0.086 0.000 0.985 13 E CA 1.758 58.199 56.400 0.067 0.000 0.814 13 E CB -0.352 29.375 29.700 0.046 0.000 0.752 13 E HN 0.329 nan 8.360 nan 0.000 0.466 14 T N 1.346 115.956 114.554 0.093 0.000 2.821 14 T HA -0.044 4.302 4.350 -0.006 0.000 0.267 14 T C 1.868 176.655 174.700 0.145 0.000 1.046 14 T CA 1.241 63.402 62.100 0.101 0.000 1.139 14 T CB -0.158 68.763 68.868 0.087 0.000 0.871 14 T HN 0.189 nan 8.240 nan 0.000 0.454 15 I N 0.440 121.117 120.570 0.178 0.000 2.315 15 I HA -0.113 4.054 4.170 -0.006 0.000 0.248 15 I C 2.169 178.474 176.117 0.313 0.000 1.117 15 I CA 1.216 62.675 61.300 0.264 0.000 1.404 15 I CB -0.297 37.881 38.000 0.297 0.000 1.071 15 I HN 0.233 nan 8.210 nan 0.000 0.419 16 I N 0.763 121.457 120.570 0.208 0.000 2.252 16 I HA -0.286 3.880 4.170 -0.006 0.000 0.245 16 I C 2.171 178.400 176.117 0.187 0.000 1.102 16 I CA 1.222 62.554 61.300 0.053 0.000 1.385 16 I CB -0.444 37.503 38.000 -0.088 0.000 1.064 16 I HN 0.297 nan 8.210 nan 0.000 0.414 17 N N 0.325 119.131 118.700 0.177 0.000 2.142 17 N HA -0.131 4.605 4.740 -0.006 0.000 0.186 17 N C 1.854 177.468 175.510 0.174 0.000 1.023 17 N CA 1.692 54.848 53.050 0.175 0.000 0.852 17 N CB -0.691 37.859 38.487 0.105 0.000 0.998 17 N HN 0.263 nan 8.380 nan 0.000 0.424 18 T N 1.036 115.698 114.554 0.180 0.000 2.684 18 T HA -0.125 4.221 4.350 -0.006 0.000 0.267 18 T C 1.657 176.494 174.700 0.227 0.000 1.036 18 T CA 0.847 63.065 62.100 0.197 0.000 1.148 18 T CB -0.498 68.505 68.868 0.225 0.000 0.863 18 T HN 0.228 nan 8.240 nan 0.000 0.436 19 F N 1.705 121.687 119.950 0.052 0.000 2.126 19 F HA -0.230 4.291 4.527 -0.009 0.000 0.299 19 F C 2.451 178.179 175.800 -0.120 0.000 1.096 19 F CA 1.610 59.544 58.000 -0.110 0.000 1.255 19 F CB -0.289 38.642 39.000 -0.114 0.000 0.997 19 F HN 0.290 nan 8.300 nan 0.000 0.479 20 H N -0.223 118.927 119.070 0.132 0.000 2.470 20 H HA -0.030 4.523 4.556 -0.006 0.000 0.289 20 H C 2.142 177.435 175.328 -0.059 0.000 1.033 20 H CA 1.341 57.402 56.048 0.022 0.000 1.331 20 H CB -0.364 29.452 29.762 0.090 0.000 1.414 20 H HN 0.504 nan 8.280 nan 0.000 0.545 21 Q N -0.263 119.561 119.800 0.039 0.000 2.170 21 Q HA -0.148 4.188 4.340 -0.006 0.000 0.203 21 Q C 1.506 177.381 176.000 -0.208 0.000 0.976 21 Q CA 1.300 57.050 55.803 -0.090 0.000 0.858 21 Q CB 0.068 28.720 28.738 -0.143 0.000 0.907 21 Q HN 0.515 nan 8.270 nan 0.000 0.433 22 Y N -0.243 119.952 120.300 -0.175 0.000 2.262 22 Y HA -0.133 4.414 4.550 -0.006 0.000 0.295 22 Y C 2.846 178.600 175.900 -0.244 0.000 1.121 22 Y CA 1.133 59.104 58.100 -0.214 0.000 1.144 22 Y CB -0.080 38.208 38.460 -0.287 0.000 1.043 22 Y HN 0.141 nan 8.280 nan 0.000 0.528 23 S N -0.856 114.710 115.700 -0.224 0.000 2.419 23 S HA -0.162 4.304 4.470 -0.006 0.000 0.233 23 S C 1.985 176.561 174.600 -0.040 0.000 1.016 23 S CA 1.193 59.255 58.200 -0.229 0.000 0.974 23 S CB -0.918 62.019 63.200 -0.438 0.000 0.786 23 S HN 0.255 nan 8.310 nan 0.000 0.492 24 V N 1.350 121.254 119.914 -0.018 0.000 2.871 24 V HA 0.018 4.134 4.120 -0.006 0.000 0.256 24 V C 2.236 178.320 176.094 -0.017 0.000 1.082 24 V CA 1.302 63.603 62.300 0.001 0.000 1.105 24 V CB -0.590 31.233 31.823 -0.000 0.000 0.713 24 V HN 0.480 nan 8.190 nan 0.000 0.473 25 K N 0.003 120.386 120.400 -0.030 0.000 2.020 25 K HA -0.071 4.245 4.320 -0.006 0.000 0.212 25 K C 0.376 176.971 176.600 -0.009 0.000 1.050 25 K CA 1.186 57.456 56.287 -0.028 0.000 0.929 25 K CB -0.100 32.380 32.500 -0.033 0.000 0.714 25 K HN 0.382 nan 8.250 nan 0.000 0.443 26 L N -1.155 120.073 121.223 0.007 0.000 2.354 26 L HA 0.377 4.713 4.340 -0.006 0.000 0.264 26 L C 0.844 177.733 176.870 0.032 0.000 1.008 26 L CA -0.772 54.078 54.840 0.017 0.000 0.819 26 L CB 1.777 43.852 42.059 0.025 0.000 1.339 26 L HN 0.381 nan 8.230 nan 0.000 0.420 27 G N 0.445 109.264 108.800 0.032 0.000 2.627 27 G HA2 -0.325 3.631 3.960 -0.006 0.000 0.312 27 G HA3 -0.325 3.631 3.960 -0.006 0.000 0.312 27 G C 0.129 175.066 174.900 0.061 0.000 1.299 27 G CA 0.171 45.301 45.100 0.051 0.000 0.989 27 G HN 0.875 nan 8.290 nan 0.000 0.547 28 H N 3.071 122.159 119.070 0.028 0.000 3.125 28 H HA 0.134 4.688 4.556 -0.004 0.000 0.310 28 H C -1.034 174.321 175.328 0.044 0.000 0.980 28 H CA -0.200 55.872 56.048 0.040 0.000 1.422 28 H CB 1.032 30.826 29.762 0.052 0.000 1.432 28 H HN 0.112 nan 8.280 nan 0.000 0.577 29 P HA -0.039 nan 4.420 nan 0.000 0.230 29 P C 0.323 177.753 177.300 0.216 0.000 1.158 29 P CA 0.862 63.989 63.100 0.045 0.000 0.769 29 P CB 0.491 32.162 31.700 -0.049 0.000 0.807 30 D N -1.542 119.135 120.400 0.461 0.000 2.398 30 D HA 0.056 4.692 4.640 -0.006 0.000 0.210 30 D C 0.778 177.351 176.300 0.454 0.000 1.094 30 D CA 0.643 54.946 54.000 0.505 0.000 0.839 30 D CB 0.396 41.496 40.800 0.500 0.000 0.963 30 D HN 0.248 nan 8.370 nan 0.000 0.506 31 T N -1.929 112.817 114.554 0.320 0.000 2.930 31 T HA 0.679 5.025 4.350 -0.006 0.000 0.290 31 T C -0.264 174.473 174.700 0.062 0.000 1.052 31 T CA -0.855 61.370 62.100 0.207 0.000 1.017 31 T CB 1.947 70.861 68.868 0.077 0.000 1.137 31 T HN -0.158 nan 8.240 nan 0.000 0.511 32 L N 3.069 124.318 121.223 0.043 0.000 2.287 32 L HA 0.468 4.804 4.340 -0.006 0.000 0.287 32 L C 0.184 177.085 176.870 0.051 0.000 1.022 32 L CA -1.072 53.758 54.840 -0.016 0.000 0.814 32 L CB 1.091 43.128 42.059 -0.037 0.000 1.217 32 L HN 0.812 nan 8.230 nan 0.000 0.420 33 N N 1.603 120.339 118.700 0.060 0.000 2.405 33 N HA 0.046 4.782 4.740 -0.006 0.000 0.269 33 N C 0.638 176.211 175.510 0.106 0.000 1.249 33 N CA -0.657 52.434 53.050 0.067 0.000 0.974 33 N CB 0.357 38.881 38.487 0.060 0.000 1.204 33 N HN 0.606 nan 8.380 nan 0.000 0.565 34 Q N -0.699 119.161 119.800 0.099 0.000 2.077 34 Q HA -0.177 4.159 4.340 -0.006 0.000 0.206 34 Q C 1.636 177.725 176.000 0.149 0.000 0.989 34 Q CA 2.354 58.243 55.803 0.144 0.000 0.853 34 Q CB -0.927 27.870 28.738 0.099 0.000 0.907 34 Q HN 0.830 nan 8.270 nan 0.000 0.418 35 G N 0.456 109.313 108.800 0.094 0.000 2.433 35 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.216 35 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.216 35 G C 1.110 176.051 174.900 0.069 0.000 1.186 35 G CA 0.967 46.109 45.100 0.069 0.000 0.779 35 G HN 0.518 nan 8.290 nan 0.000 0.543 36 E N -0.439 119.809 120.200 0.081 0.000 2.077 36 E HA -0.109 4.237 4.350 -0.006 0.000 0.193 36 E C 2.104 178.715 176.600 0.019 0.000 0.989 36 E CA 0.856 57.304 56.400 0.080 0.000 0.800 36 E CB -0.254 29.480 29.700 0.056 0.000 0.746 36 E HN 0.407 nan 8.360 nan 0.000 0.452 37 F N 2.206 122.110 119.950 -0.076 0.000 2.095 37 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 37 F C 1.886 177.642 175.800 -0.074 0.000 1.104 37 F CA 1.600 59.550 58.000 -0.084 0.000 1.232 37 F CB -0.037 38.964 39.000 0.001 0.000 0.987 37 F HN -0.202 nan 8.300 nan 0.000 0.475 38 K N -0.293 120.022 120.400 -0.141 0.000 2.063 38 K HA -0.249 4.067 4.320 -0.006 0.000 0.208 38 K C 2.026 178.493 176.600 -0.222 0.000 1.048 38 K CA 1.738 57.892 56.287 -0.222 0.000 0.928 38 K CB -0.375 32.096 32.500 -0.048 0.000 0.713 38 K HN 0.239 nan 8.250 nan 0.000 0.442 39 E N 1.678 121.803 120.200 -0.125 0.000 2.077 39 E HA -0.162 4.184 4.350 -0.006 0.000 0.193 39 E C 1.852 178.361 176.600 -0.151 0.000 0.989 39 E CA 0.891 57.259 56.400 -0.054 0.000 0.800 39 E CB -0.228 29.526 29.700 0.089 0.000 0.746 39 E HN 0.275 nan 8.360 nan 0.000 0.452 40 L N -0.451 120.487 121.223 -0.475 0.000 2.017 40 L HA -0.143 4.193 4.340 -0.006 0.000 0.208 40 L C 2.187 178.788 176.870 -0.448 0.000 1.073 40 L CA 1.322 55.632 54.840 -0.885 0.000 0.745 40 L CB -0.252 41.039 42.059 -1.281 0.000 0.894 40 L HN 0.106 nan 8.230 nan 0.000 0.432 41 V N 0.219 119.843 119.914 -0.483 0.000 2.261 41 V HA -0.267 3.849 4.120 -0.006 0.000 0.246 41 V C 2.826 178.791 176.094 -0.216 0.000 1.047 41 V CA 1.994 64.072 62.300 -0.369 0.000 1.015 41 V CB -0.930 30.570 31.823 -0.538 0.000 0.642 41 V HN 0.521 nan 8.190 nan 0.000 0.446 42 R N 0.439 120.822 120.500 -0.195 0.000 2.127 42 R HA -0.172 4.164 4.340 -0.006 0.000 0.238 42 R C 2.230 178.488 176.300 -0.070 0.000 1.134 42 R CA 2.029 58.064 56.100 -0.108 0.000 0.975 42 R CB -0.244 30.006 30.300 -0.084 0.000 0.865 42 R HN 0.561 nan 8.270 nan 0.000 0.447 43 K N -0.906 119.456 120.400 -0.062 0.000 2.214 43 K HA -0.001 4.315 4.320 -0.006 0.000 0.201 43 K C 0.803 177.391 176.600 -0.019 0.000 1.049 43 K CA 0.813 57.093 56.287 -0.012 0.000 0.978 43 K CB 0.371 32.910 32.500 0.064 0.000 0.842 43 K HN 0.014 nan 8.250 nan 0.000 0.474 44 D N 0.276 120.649 120.400 -0.044 0.000 2.379 44 D HA 0.087 4.723 4.640 -0.006 0.000 0.208 44 D C 0.301 176.539 176.300 -0.102 0.000 1.065 44 D CA 0.319 54.291 54.000 -0.047 0.000 0.848 44 D CB 0.841 41.642 40.800 0.001 0.000 0.949 44 D HN 0.173 nan 8.370 nan 0.000 0.509 45 L N 1.439 122.600 121.223 -0.104 0.000 3.030 45 L HA 0.247 4.583 4.340 -0.006 0.000 0.252 45 L C 1.403 178.231 176.870 -0.069 0.000 1.316 45 L CA -0.060 54.720 54.840 -0.099 0.000 0.975 45 L CB 0.678 42.710 42.059 -0.045 0.000 1.357 45 L HN -0.289 nan 8.230 nan 0.000 0.534 46 Q N -0.333 119.419 119.800 -0.081 0.000 2.311 46 Q HA -0.038 4.298 4.340 -0.006 0.000 0.203 46 Q C 1.225 177.216 176.000 -0.014 0.000 0.954 46 Q CA 0.923 56.700 55.803 -0.044 0.000 0.885 46 Q CB 0.396 29.108 28.738 -0.044 0.000 0.963 46 Q HN 0.616 nan 8.270 nan 0.000 0.471 47 N N -0.256 118.429 118.700 -0.024 0.000 2.511 47 N HA 0.049 4.785 4.740 -0.006 0.000 0.190 47 N C 1.425 177.088 175.510 0.255 0.000 1.037 47 N CA 0.548 53.644 53.050 0.077 0.000 0.895 47 N CB -0.163 38.353 38.487 0.049 0.000 1.149 47 N HN 0.186 nan 8.380 nan 0.000 0.437 48 F N 0.985 120.934 119.950 -0.002 0.000 2.546 48 F HA 0.084 4.607 4.527 -0.007 0.000 0.298 48 F C 1.064 176.859 175.800 -0.008 0.000 1.120 48 F CA 0.430 58.427 58.000 -0.004 0.000 1.456 48 F CB 0.327 39.325 39.000 -0.003 0.000 1.088 48 F HN -0.103 nan 8.300 nan 0.000 0.572 49 L N -0.441 120.882 121.223 0.166 0.000 3.425 49 L HA 0.105 4.441 4.340 -0.006 0.000 0.330 49 L C 1.472 178.368 176.870 0.043 0.000 1.317 49 L CA -0.066 54.823 54.840 0.082 0.000 0.940 49 L CB 0.314 42.404 42.059 0.052 0.000 1.378 49 L HN -0.079 nan 8.230 nan 0.000 0.611 50 K N 1.012 121.443 120.400 0.051 0.000 2.020 50 K HA -0.227 4.090 4.320 -0.006 0.000 0.212 50 K C 2.166 178.777 176.600 0.019 0.000 1.050 50 K CA 1.525 57.828 56.287 0.028 0.000 0.929 50 K CB 0.222 32.743 32.500 0.036 0.000 0.714 50 K HN 0.098 nan 8.250 nan 0.000 0.443 51 K N 1.289 121.704 120.400 0.025 0.000 1.971 51 K HA -0.204 4.113 4.320 -0.006 0.000 0.221 51 K C 1.938 178.546 176.600 0.013 0.000 1.050 51 K CA 2.337 58.635 56.287 0.018 0.000 0.967 51 K CB -0.579 31.933 32.500 0.020 0.000 0.733 51 K HN 0.385 nan 8.250 nan 0.000 0.445 52 E N 0.770 120.981 120.200 0.018 0.000 2.233 52 E HA -0.249 4.097 4.350 -0.006 0.000 0.199 52 E C 1.737 178.337 176.600 -0.000 0.000 1.004 52 E CA 1.076 57.485 56.400 0.016 0.000 0.819 52 E CB -0.792 28.927 29.700 0.031 0.000 0.738 52 E HN 0.326 nan 8.360 nan 0.000 0.478 53 N N 1.513 120.209 118.700 -0.006 0.000 2.120 53 N HA -0.104 4.633 4.740 -0.006 0.000 0.188 53 N C 1.432 176.930 175.510 -0.020 0.000 1.024 53 N CA 1.070 54.107 53.050 -0.022 0.000 0.852 53 N CB -0.073 38.399 38.487 -0.025 0.000 1.003 53 N HN 0.274 nan 8.380 nan 0.000 0.424 54 K N 0.274 120.667 120.400 -0.011 0.000 2.520 54 K HA -0.110 4.206 4.320 -0.006 0.000 0.197 54 K C 0.167 176.760 176.600 -0.013 0.000 1.043 54 K CA 0.448 56.729 56.287 -0.010 0.000 0.944 54 K CB -0.126 32.372 32.500 -0.004 0.000 0.770 54 K HN 0.121 nan 8.250 nan 0.000 0.480 55 N N 0.566 119.256 118.700 -0.017 0.000 2.609 55 N HA -0.007 4.729 4.740 -0.006 0.000 0.268 55 N C -0.095 175.392 175.510 -0.038 0.000 1.106 55 N CA -0.277 52.758 53.050 -0.025 0.000 0.823 55 N CB 1.208 39.681 38.487 -0.022 0.000 1.263 55 N HN -0.032 nan 8.380 nan 0.000 0.533 56 E N 1.845 122.022 120.200 -0.039 0.000 2.333 56 E HA -0.273 4.073 4.350 -0.006 0.000 0.200 56 E C 0.985 177.541 176.600 -0.073 0.000 1.010 56 E CA 1.005 57.379 56.400 -0.043 0.000 0.841 56 E CB 0.352 30.033 29.700 -0.032 0.000 0.757 56 E HN 0.460 nan 8.360 nan 0.000 0.508 57 K N -0.046 120.290 120.400 -0.107 0.000 2.025 57 K HA -0.097 4.220 4.320 -0.006 0.000 0.207 57 K C 1.878 178.260 176.600 -0.363 0.000 1.049 57 K CA 1.275 57.428 56.287 -0.223 0.000 0.933 57 K CB -0.329 32.060 32.500 -0.185 0.000 0.714 57 K HN -0.005 nan 8.250 nan 0.000 0.438 58 V N 1.504 121.309 119.914 -0.180 0.000 2.261 58 V HA -0.276 3.840 4.120 -0.006 0.000 0.246 58 V C 2.255 178.355 176.094 0.009 0.000 1.047 58 V CA 1.668 63.925 62.300 -0.072 0.000 1.015 58 V CB -0.526 31.306 31.823 0.014 0.000 0.642 58 V HN 0.275 nan 8.190 nan 0.000 0.446 59 I N 1.212 121.793 120.570 0.017 0.000 2.091 59 I HA -0.327 3.839 4.170 -0.006 0.000 0.240 59 I C 2.651 178.893 176.117 0.208 0.000 1.046 59 I CA 2.444 63.803 61.300 0.098 0.000 1.306 59 I CB -1.651 36.364 38.000 0.024 0.000 1.018 59 I HN 0.605 nan 8.210 nan 0.000 0.404 60 E N -0.308 119.960 120.200 0.112 0.000 2.401 60 E HA -0.211 4.135 4.350 -0.006 0.000 0.199 60 E C 1.800 178.519 176.600 0.199 0.000 1.023 60 E CA 1.129 57.618 56.400 0.149 0.000 0.859 60 E CB -0.591 29.152 29.700 0.072 0.000 0.780 60 E HN 0.680 nan 8.360 nan 0.000 0.523 61 H N 0.456 119.576 119.070 0.084 0.000 2.431 61 H HA 0.148 4.701 4.556 -0.004 0.000 0.295 61 H C 2.175 177.531 175.328 0.047 0.000 1.038 61 H CA 0.458 56.535 56.048 0.048 0.000 1.360 61 H CB 0.285 30.071 29.762 0.039 0.000 1.433 61 H HN 0.092 nan 8.280 nan 0.000 0.536 62 I N 0.693 121.400 120.570 0.227 0.000 2.361 62 I HA -0.280 3.886 4.170 -0.006 0.000 0.251 62 I C 2.518 178.667 176.117 0.053 0.000 1.133 62 I CA 1.147 62.549 61.300 0.170 0.000 1.413 62 I CB -0.091 38.071 38.000 0.270 0.000 1.073 62 I HN 0.342 nan 8.210 nan 0.000 0.424 63 M N 0.483 120.088 119.600 0.008 0.000 2.349 63 M HA -0.167 4.309 4.480 -0.006 0.000 0.266 63 M C 2.181 178.394 176.300 -0.145 0.000 1.076 63 M CA 1.412 56.525 55.300 -0.313 0.000 1.126 63 M CB -0.054 32.306 32.600 -0.400 0.000 1.392 63 M HN 0.171 nan 8.290 nan 0.000 0.440 64 E N 1.008 121.193 120.200 -0.025 0.000 2.033 64 E HA -0.299 4.047 4.350 -0.006 0.000 0.199 64 E C 1.300 177.872 176.600 -0.047 0.000 1.011 64 E CA 2.273 58.662 56.400 -0.017 0.000 0.815 64 E CB -0.168 29.540 29.700 0.013 0.000 0.755 64 E HN 0.712 nan 8.360 nan 0.000 0.451 65 D N 0.808 121.181 120.400 -0.045 0.000 2.144 65 D HA -0.194 4.442 4.640 -0.006 0.000 0.200 65 D C 2.312 178.570 176.300 -0.069 0.000 0.978 65 D CA 0.820 54.788 54.000 -0.053 0.000 0.833 65 D CB -0.800 39.973 40.800 -0.044 0.000 0.961 65 D HN 0.341 nan 8.370 nan 0.000 0.470 66 L N 0.107 121.273 121.223 -0.095 0.000 2.079 66 L HA -0.138 4.198 4.340 -0.006 0.000 0.210 66 L C 0.969 177.778 176.870 -0.101 0.000 1.081 66 L CA 1.161 55.930 54.840 -0.118 0.000 0.752 66 L CB -0.556 41.394 42.059 -0.182 0.000 0.896 66 L HN -0.024 nan 8.230 nan 0.000 0.433 67 D N -0.082 120.258 120.400 -0.099 0.000 2.619 67 D HA -0.010 4.626 4.640 -0.006 0.000 0.224 67 D C 1.529 177.799 176.300 -0.051 0.000 1.133 67 D CA 0.159 54.117 54.000 -0.071 0.000 1.017 67 D CB 0.409 41.168 40.800 -0.069 0.000 1.077 67 D HN 0.163 nan 8.370 nan 0.000 0.503 68 T N -0.485 114.039 114.554 -0.049 0.000 2.869 68 T HA -0.254 4.092 4.350 -0.006 0.000 0.270 68 T C 1.320 176.002 174.700 -0.031 0.000 1.082 68 T CA 0.979 63.054 62.100 -0.040 0.000 1.123 68 T CB -0.243 68.600 68.868 -0.041 0.000 0.856 68 T HN 0.369 nan 8.240 nan 0.000 0.499 69 N N 1.436 120.119 118.700 -0.028 0.000 2.251 69 N HA 0.308 5.045 4.740 -0.006 0.000 0.217 69 N C 0.725 176.224 175.510 -0.019 0.000 1.124 69 N CA 0.301 53.338 53.050 -0.021 0.000 0.843 69 N CB -0.291 38.185 38.487 -0.019 0.000 1.024 69 N HN 0.583 nan 8.380 nan 0.000 0.501 70 A N 1.653 124.460 122.820 -0.023 0.000 2.311 70 A HA -0.208 4.108 4.320 -0.006 0.000 0.284 70 A C 0.548 178.124 177.584 -0.013 0.000 1.409 70 A CA 1.216 53.241 52.037 -0.019 0.000 0.764 70 A CB -1.829 17.162 19.000 -0.016 0.000 1.095 70 A HN 0.713 nan 8.150 nan 0.000 0.369 71 D N -0.527 119.864 120.400 -0.015 0.000 2.501 71 D HA 0.165 4.801 4.640 -0.006 0.000 0.224 71 D C 0.690 176.987 176.300 -0.006 0.000 1.202 71 D CA 0.244 54.238 54.000 -0.010 0.000 0.829 71 D CB 0.064 40.855 40.800 -0.015 0.000 1.023 71 D HN 0.445 nan 8.370 nan 0.000 0.499 72 K N -0.468 119.927 120.400 -0.007 0.000 3.349 72 K HA -0.235 4.082 4.320 -0.006 0.000 0.310 72 K C -0.212 176.387 176.600 -0.001 0.000 1.267 72 K CA 0.751 57.038 56.287 -0.001 0.000 0.920 72 K CB -2.333 30.174 32.500 0.011 0.000 1.240 72 K HN 0.521 nan 8.250 nan 0.000 0.453 73 Q N -0.380 119.414 119.800 -0.009 0.000 2.389 73 Q HA 0.628 4.965 4.340 -0.006 0.000 0.277 73 Q C -0.706 175.295 176.000 0.002 0.000 1.082 73 Q CA -0.803 55.001 55.803 0.001 0.000 0.810 73 Q CB 2.114 30.849 28.738 -0.004 0.000 1.374 73 Q HN 0.092 nan 8.270 nan 0.000 0.422 74 L N 2.234 123.480 121.223 0.039 0.000 2.294 74 L HA 0.413 4.749 4.340 -0.006 0.000 0.283 74 L C 0.190 177.197 176.870 0.229 0.000 1.015 74 L CA -0.548 54.344 54.840 0.086 0.000 0.831 74 L CB 1.372 43.479 42.059 0.080 0.000 1.217 74 L HN 0.708 nan 8.230 nan 0.000 0.420 75 S N 1.675 117.473 115.700 0.162 0.000 2.641 75 S HA 0.190 4.657 4.470 -0.006 0.000 0.261 75 S C 0.915 175.581 174.600 0.110 0.000 1.257 75 S CA -0.447 57.873 58.200 0.200 0.000 0.983 75 S CB 0.791 64.045 63.200 0.090 0.000 0.990 75 S HN 0.498 nan 8.310 nan 0.000 0.572 76 F N 2.397 122.151 119.950 -0.327 0.000 2.075 76 F HA -0.092 4.431 4.527 -0.006 0.000 0.297 76 F C 2.537 178.163 175.800 -0.289 0.000 1.113 76 F CA 2.142 59.647 58.000 -0.825 0.000 1.218 76 F CB -0.823 37.724 39.000 -0.755 0.000 0.984 76 F HN 0.885 nan 8.300 nan 0.000 0.472 77 E N -0.317 119.762 120.200 -0.201 0.000 2.153 77 E HA -0.237 4.109 4.350 -0.006 0.000 0.194 77 E C 1.835 178.307 176.600 -0.213 0.000 0.988 77 E CA 1.660 57.917 56.400 -0.237 0.000 0.811 77 E CB -0.804 28.855 29.700 -0.068 0.000 0.746 77 E HN 0.604 nan 8.360 nan 0.000 0.466 78 E N 0.362 120.491 120.200 -0.119 0.000 2.072 78 E HA -0.142 4.204 4.350 -0.006 0.000 0.191 78 E C 1.840 178.383 176.600 -0.096 0.000 0.985 78 E CA 1.082 57.432 56.400 -0.085 0.000 0.801 78 E CB -0.270 29.413 29.700 -0.029 0.000 0.750 78 E HN 0.287 nan 8.360 nan 0.000 0.452 79 F N 2.407 122.236 119.950 -0.201 0.000 2.146 79 F HA -0.119 4.403 4.527 -0.009 0.000 0.298 79 F C 2.156 177.838 175.800 -0.197 0.000 1.096 79 F CA 1.260 59.181 58.000 -0.131 0.000 1.275 79 F CB -0.183 38.851 39.000 0.056 0.000 1.008 79 F HN -0.061 nan 8.300 nan 0.000 0.480 80 I N -2.025 118.211 120.570 -0.556 0.000 2.567 80 I HA -0.253 3.914 4.170 -0.006 0.000 0.257 80 I C 1.925 177.780 176.117 -0.437 0.000 1.184 80 I CA 0.899 61.838 61.300 -0.602 0.000 1.451 80 I CB -0.797 36.832 38.000 -0.619 0.000 1.089 80 I HN 0.123 nan 8.210 nan 0.000 0.441 81 M N 1.082 120.474 119.600 -0.346 0.000 2.346 81 M HA -0.134 4.343 4.480 -0.006 0.000 0.263 81 M C 2.219 178.378 176.300 -0.235 0.000 1.064 81 M CA 1.367 56.527 55.300 -0.234 0.000 1.083 81 M CB -1.168 31.326 32.600 -0.176 0.000 1.399 81 M HN 0.448 nan 8.290 nan 0.000 0.435 82 L N 0.332 121.349 121.223 -0.343 0.000 2.191 82 L HA -0.136 4.200 4.340 -0.006 0.000 0.212 82 L C 2.082 178.834 176.870 -0.197 0.000 1.103 82 L CA 1.663 56.337 54.840 -0.275 0.000 0.769 82 L CB -0.505 41.309 42.059 -0.409 0.000 0.908 82 L HN 0.253 nan 8.230 nan 0.000 0.438 83 M N -1.270 118.196 119.600 -0.224 0.000 2.229 83 M HA -0.129 4.347 4.480 -0.006 0.000 0.264 83 M C 2.206 178.449 176.300 -0.095 0.000 1.063 83 M CA 1.569 56.798 55.300 -0.117 0.000 1.114 83 M CB -0.456 32.084 32.600 -0.100 0.000 1.387 83 M HN 0.433 nan 8.290 nan 0.000 0.420 84 A N 0.180 122.934 122.820 -0.109 0.000 1.898 84 A HA -0.122 4.195 4.320 -0.006 0.000 0.214 84 A C 2.120 179.658 177.584 -0.078 0.000 1.183 84 A CA 1.233 53.218 52.037 -0.087 0.000 0.622 84 A CB -0.650 18.298 19.000 -0.087 0.000 0.824 84 A HN 0.456 nan 8.150 nan 0.000 0.444 85 R N -0.909 119.543 120.500 -0.080 0.000 2.303 85 R HA -0.034 4.302 4.340 -0.006 0.000 0.225 85 R C 0.627 176.895 176.300 -0.055 0.000 1.114 85 R CA 0.521 56.584 56.100 -0.060 0.000 1.007 85 R CB -0.220 30.049 30.300 -0.052 0.000 0.861 85 R HN 0.432 nan 8.270 nan 0.000 0.471 86 L N 0.000 121.182 121.223 -0.068 0.000 2.949 86 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 86 L CA 0.000 54.788 54.840 -0.086 0.000 0.813 86 L CB 0.000 42.008 42.059 -0.085 0.000 0.961 86 L HN 0.000 nan 8.230 nan 0.000 0.502