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 3gtq_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVDL 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.685 176.600 0.141 0.000 0.988 72 K CA 0.000 56.358 56.287 0.117 0.000 0.838 72 K CB 0.000 32.555 32.500 0.092 0.000 1.064 73 A N 0.146 122.943 122.820 -0.039 0.000 2.597 73 A HA 0.637 4.957 4.320 -0.000 0.000 0.292 73 A C -1.872 175.508 177.584 -0.340 0.000 1.057 73 A CA -0.833 51.048 52.037 -0.260 0.000 0.674 73 A CB 1.375 20.308 19.000 -0.111 0.000 1.278 73 A HN 0.460 nan 8.150 nan 0.000 0.416 74 I N 2.512 122.795 120.570 -0.478 0.000 2.439 74 I HA 0.387 4.557 4.170 -0.000 0.000 0.285 74 I C -2.110 173.861 176.117 -0.243 0.000 1.021 74 I CA -1.768 59.346 61.300 -0.310 0.000 1.091 74 I CB 1.160 38.972 38.000 -0.314 0.000 1.242 74 I HN 0.532 nan 8.210 nan 0.000 0.439 75 P HA 0.099 nan 4.420 nan 0.000 0.270 75 P C 0.480 177.682 177.300 -0.163 0.000 1.227 75 P CA -0.332 62.684 63.100 -0.141 0.000 0.788 75 P CB 0.639 32.277 31.700 -0.102 0.000 0.926 76 K N -0.302 120.002 120.400 -0.159 0.000 2.520 76 K HA -0.050 4.270 4.320 -0.000 0.000 0.197 76 K C 0.088 176.580 176.600 -0.180 0.000 1.043 76 K CA 0.853 57.023 56.287 -0.195 0.000 0.944 76 K CB -0.266 32.134 32.500 -0.166 0.000 0.770 76 K HN 0.386 nan 8.250 nan 0.000 0.480 77 D N 0.861 121.182 120.400 -0.132 0.000 2.553 77 D HA 0.087 4.727 4.640 -0.000 0.000 0.249 77 D C -0.425 175.828 176.300 -0.079 0.000 1.062 77 D CA -0.752 53.191 54.000 -0.096 0.000 1.085 77 D CB 0.590 41.348 40.800 -0.071 0.000 1.350 77 D HN -0.005 nan 8.370 nan 0.000 0.575 78 Q N -0.703 119.069 119.800 -0.046 0.000 2.460 78 Q HA -0.228 4.112 4.340 -0.000 0.000 0.311 78 Q C -0.827 175.166 176.000 -0.012 0.000 1.396 78 Q CA 0.798 56.585 55.803 -0.026 0.000 0.838 78 Q CB -1.170 27.548 28.738 -0.033 0.000 1.140 78 Q HN 0.202 nan 8.270 nan 0.000 0.415 79 R N -0.716 119.791 120.500 0.011 0.000 2.476 79 R HA 0.666 5.006 4.340 -0.000 0.000 0.305 79 R C 0.352 176.748 176.300 0.159 0.000 0.965 79 R CA 0.389 56.537 56.100 0.080 0.000 0.867 79 R CB 1.347 31.661 30.300 0.024 0.000 1.176 79 R HN 0.256 nan 8.270 nan 0.000 0.447 80 A N 1.144 124.064 122.820 0.167 0.000 2.383 80 A HA 0.153 4.472 4.320 -0.000 0.000 0.225 80 A C 0.658 178.347 177.584 0.175 0.000 1.946 80 A CA 1.051 53.175 52.037 0.145 0.000 0.739 80 A CB -0.315 18.737 19.000 0.086 0.000 1.405 80 A HN 0.728 nan 8.150 nan 0.000 0.548 81 T N -0.159 114.462 114.554 0.111 0.000 7.714 81 T HA -0.206 4.144 4.350 -0.000 0.000 0.312 81 T C 0.407 175.012 174.700 -0.158 0.000 1.937 81 T CA 1.233 63.353 62.100 0.034 0.000 2.886 81 T CB -2.996 65.997 68.868 0.209 0.000 2.426 81 T HN 1.785 nan 8.240 nan 0.000 1.226 82 T N 0.609 115.118 114.554 -0.075 0.000 0.587 82 T HA -0.069 4.281 4.350 -0.000 0.000 0.768 82 T C -1.194 173.345 174.700 -0.269 0.000 0.992 82 T CA 0.325 62.367 62.100 -0.096 0.000 4.050 82 T CB -0.078 68.729 68.868 -0.103 0.000 2.287 82 T HN 0.322 nan 8.240 nan 0.000 0.395 83 P HA 0.038 nan 4.420 nan 0.000 0.236 83 P C 0.243 177.447 177.300 -0.160 0.000 1.177 83 P CA 0.599 63.659 63.100 -0.067 0.000 0.773 83 P CB 0.178 31.991 31.700 0.188 0.000 0.878 84 Y N -0.105 120.095 120.300 -0.166 0.000 2.301 84 Y HA 0.273 4.823 4.550 -0.000 0.000 0.328 84 Y C 1.455 177.250 175.900 -0.176 0.000 1.242 84 Y CA -0.436 57.590 58.100 -0.124 0.000 1.323 84 Y CB 0.369 38.776 38.460 -0.088 0.000 1.266 84 Y HN -0.215 nan 8.280 nan 0.000 0.527 85 M N 3.052 122.653 119.600 0.002 0.000 2.146 85 M HA 0.134 4.614 4.480 -0.000 0.000 0.352 85 M C 0.068 176.344 176.300 -0.041 0.000 1.343 85 M CA -0.453 54.817 55.300 -0.049 0.000 1.115 85 M CB 0.366 32.946 32.600 -0.032 0.000 1.657 85 M HN 0.853 nan 8.290 nan 0.000 0.471 86 T N 1.807 116.319 114.554 -0.070 0.000 2.940 86 T HA 0.103 4.453 4.350 -0.000 0.000 0.309 86 T C 1.099 175.714 174.700 -0.142 0.000 1.056 86 T CA -0.253 61.792 62.100 -0.091 0.000 1.137 86 T CB 0.671 69.522 68.868 -0.029 0.000 0.976 86 T HN 0.890 nan 8.240 nan 0.000 0.547 87 K N 2.185 122.405 120.400 -0.300 0.000 2.152 87 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 87 K C 1.372 177.796 176.600 -0.293 0.000 1.048 87 K CA 1.659 57.741 56.287 -0.342 0.000 0.933 87 K CB -0.576 31.654 32.500 -0.450 0.000 0.721 87 K HN 0.832 nan 8.250 nan 0.000 0.447 88 Y N 1.568 121.868 120.300 -0.001 0.000 2.153 88 Y HA -0.059 4.491 4.550 -0.001 0.000 0.289 88 Y C 2.457 178.360 175.900 0.006 0.000 1.127 88 Y CA 0.928 59.030 58.100 0.003 0.000 1.131 88 Y CB -0.200 38.261 38.460 0.003 0.000 0.995 88 Y HN 0.080 nan 8.280 nan 0.000 0.505 89 E N 0.500 120.781 120.200 0.136 0.000 2.086 89 E HA -0.328 4.022 4.350 -0.000 0.000 0.200 89 E C 2.211 178.844 176.600 0.055 0.000 1.012 89 E CA 2.086 58.532 56.400 0.078 0.000 0.812 89 E CB -0.239 29.477 29.700 0.028 0.000 0.743 89 E HN 0.460 nan 8.360 nan 0.000 0.453 90 R N 0.695 121.210 120.500 0.024 0.000 2.092 90 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 90 R C 2.186 178.504 176.300 0.030 0.000 1.119 90 R CA 1.457 57.567 56.100 0.017 0.000 0.970 90 R CB -0.365 29.931 30.300 -0.007 0.000 0.864 90 R HN 0.097 nan 8.270 nan 0.000 0.440 91 A N 1.165 124.008 122.820 0.039 0.000 1.930 91 A HA -0.083 4.236 4.320 -0.000 0.000 0.217 91 A C 2.256 179.873 177.584 0.054 0.000 1.175 91 A CA 1.295 53.360 52.037 0.048 0.000 0.627 91 A CB -0.548 18.493 19.000 0.068 0.000 0.815 91 A HN 0.401 nan 8.150 nan 0.000 0.443 92 R N -0.539 120.001 120.500 0.067 0.000 2.275 92 R HA 0.023 4.363 4.340 -0.000 0.000 0.199 92 R C 1.236 177.567 176.300 0.052 0.000 0.989 92 R CA 0.431 56.566 56.100 0.059 0.000 1.016 92 R CB -0.110 30.230 30.300 0.066 0.000 0.918 92 R HN 0.427 nan 8.270 nan 0.000 0.473 93 I N 0.789 121.389 120.570 0.050 0.000 2.270 93 I HA -0.194 3.976 4.170 -0.000 0.000 0.239 93 I C 2.235 178.377 176.117 0.041 0.000 1.080 93 I CA 0.906 62.235 61.300 0.048 0.000 1.383 93 I CB -1.227 36.801 38.000 0.048 0.000 1.097 93 I HN 0.140 nan 8.210 nan 0.000 0.420 94 L N 0.939 122.184 121.223 0.036 0.000 1.991 94 L HA -0.224 4.116 4.340 -0.000 0.000 0.221 94 L C 2.715 179.602 176.870 0.029 0.000 1.079 94 L CA 2.088 56.946 54.840 0.030 0.000 0.778 94 L CB -1.510 40.565 42.059 0.025 0.000 0.893 94 L HN 0.337 nan 8.230 nan 0.000 0.437 95 G N -0.857 107.962 108.800 0.030 0.000 2.514 95 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 95 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 95 G C 1.516 176.431 174.900 0.026 0.000 1.198 95 G CA 1.546 46.663 45.100 0.027 0.000 0.780 95 G HN 0.384 nan 8.290 nan 0.000 0.565 96 T N 0.257 114.831 114.554 0.032 0.000 2.849 96 T HA -0.074 4.276 4.350 -0.000 0.000 0.270 96 T C 2.393 177.112 174.700 0.031 0.000 1.066 96 T CA 1.143 63.263 62.100 0.033 0.000 1.130 96 T CB -0.062 68.831 68.868 0.041 0.000 0.864 96 T HN 0.053 nan 8.240 nan 0.000 0.481 97 R N 1.055 121.574 120.500 0.032 0.000 2.080 97 R HA 0.289 4.629 4.340 -0.000 0.000 0.222 97 R C 2.682 178.991 176.300 0.015 0.000 1.107 97 R CA 1.223 57.340 56.100 0.029 0.000 0.980 97 R CB -1.070 29.252 30.300 0.037 0.000 0.879 97 R HN 0.400 nan 8.270 nan 0.000 0.439 98 A N 1.695 124.524 122.820 0.015 0.000 1.986 98 A HA -0.148 4.171 4.320 -0.000 0.000 0.220 98 A C 2.094 179.681 177.584 0.004 0.000 1.171 98 A CA 1.190 53.231 52.037 0.008 0.000 0.640 98 A CB -0.622 18.384 19.000 0.010 0.000 0.811 98 A HN 0.307 nan 8.150 nan 0.000 0.451 99 L N -0.592 120.635 121.223 0.008 0.000 2.217 99 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 99 L C 2.190 179.060 176.870 0.000 0.000 1.107 99 L CA 2.041 56.885 54.840 0.005 0.000 0.783 99 L CB -0.838 41.227 42.059 0.010 0.000 0.919 99 L HN 0.558 nan 8.230 nan 0.000 0.442 100 Q N -0.342 119.458 119.800 -0.000 0.000 2.123 100 Q HA -0.081 4.259 4.340 -0.000 0.000 0.196 100 Q C 2.184 178.168 176.000 -0.026 0.000 0.958 100 Q CA 1.308 57.105 55.803 -0.010 0.000 0.841 100 Q CB 0.072 28.807 28.738 -0.006 0.000 0.915 100 Q HN 0.497 nan 8.270 nan 0.000 0.455 101 I N 1.045 121.600 120.570 -0.026 0.000 2.493 101 I HA -0.219 3.951 4.170 -0.000 0.000 0.254 101 I C 2.350 178.450 176.117 -0.028 0.000 1.160 101 I CA 1.134 62.413 61.300 -0.036 0.000 1.445 101 I CB -0.257 37.726 38.000 -0.028 0.000 1.086 101 I HN 0.177 nan 8.210 nan 0.000 0.433 102 S N 1.399 117.088 115.700 -0.017 0.000 2.489 102 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 102 S C 1.374 175.965 174.600 -0.016 0.000 0.995 102 S CA 0.108 58.299 58.200 -0.014 0.000 0.934 102 S CB -0.361 62.834 63.200 -0.008 0.000 0.771 102 S HN 0.561 nan 8.310 nan 0.000 0.522 103 M N 1.723 121.312 119.600 -0.018 0.000 3.231 103 M HA 0.431 4.911 4.480 -0.000 0.000 0.231 103 M C -0.032 176.252 176.300 -0.027 0.000 1.136 103 M CA -0.396 54.893 55.300 -0.018 0.000 0.990 103 M CB -0.577 32.016 32.600 -0.012 0.000 1.291 103 M HN 0.322 nan 8.290 nan 0.000 0.565 104 N N -0.708 117.973 118.700 -0.033 0.000 2.604 104 N HA -0.252 4.488 4.740 -0.000 0.000 0.246 104 N C 0.018 175.491 175.510 -0.062 0.000 1.190 104 N CA 0.530 53.554 53.050 -0.043 0.000 0.738 104 N CB -1.391 37.075 38.487 -0.034 0.000 1.125 104 N HN 0.772 nan 8.380 nan 0.000 0.561 105 A N 1.120 123.898 122.820 -0.070 0.000 2.483 105 A HA 0.371 4.691 4.320 -0.000 0.000 0.238 105 A C -1.591 175.885 177.584 -0.179 0.000 1.070 105 A CA -0.743 51.232 52.037 -0.103 0.000 0.770 105 A CB 0.052 19.002 19.000 -0.082 0.000 1.008 105 A HN 0.168 nan 8.150 nan 0.000 0.497 106 P HA 0.247 nan 4.420 nan 0.000 0.268 106 P C -0.757 176.216 177.300 -0.546 0.000 1.205 106 P CA -0.182 62.687 63.100 -0.384 0.000 0.771 106 P CB 0.553 31.972 31.700 -0.468 0.000 0.858 107 V N 4.418 124.123 119.914 -0.349 0.000 2.432 107 V HA 0.136 4.256 4.120 -0.000 0.000 0.271 107 V C 0.802 176.773 176.094 -0.204 0.000 1.046 107 V CA 0.179 62.330 62.300 -0.249 0.000 0.945 107 V CB -0.202 31.559 31.823 -0.102 0.000 0.992 107 V HN 0.538 nan 8.190 nan 0.000 0.471 108 F N 4.180 124.134 119.950 0.006 0.000 2.693 108 F HA 0.239 4.767 4.527 0.000 0.000 0.303 108 F C 0.658 176.462 175.800 0.005 0.000 1.143 108 F CA -0.274 57.729 58.000 0.006 0.000 1.389 108 F CB 0.559 39.563 39.000 0.007 0.000 1.060 108 F HN 0.479 nan 8.300 nan 0.000 0.535 109 V N -4.509 115.494 119.914 0.147 0.000 3.160 109 V HA 0.494 4.613 4.120 -0.000 0.000 0.310 109 V C -0.922 175.206 176.094 0.055 0.000 1.181 109 V CA -1.348 61.008 62.300 0.093 0.000 1.047 109 V CB 1.618 33.483 31.823 0.069 0.000 1.068 109 V HN -0.289 nan 8.190 nan 0.000 0.441 110 D N 3.526 123.951 120.400 0.043 0.000 2.383 110 D HA 0.438 5.078 4.640 -0.000 0.000 0.252 110 D C -0.050 176.261 176.300 0.019 0.000 1.166 110 D CA -0.014 54.002 54.000 0.027 0.000 0.879 110 D CB 1.027 41.842 40.800 0.024 0.000 1.164 110 D HN 0.654 nan 8.370 nan 0.000 0.462 111 L N 0.602 121.832 121.223 0.012 0.000 2.288 111 L HA 0.329 4.669 4.340 -0.000 0.000 0.283 111 L C 0.723 177.597 176.870 0.006 0.000 1.072 111 L CA -0.193 54.651 54.840 0.007 0.000 0.862 111 L CB 0.310 42.369 42.059 -0.000 0.000 1.245 111 L HN 0.377 nan 8.230 nan 0.000 0.432 112 E N 2.729 122.934 120.200 0.008 0.000 2.385 112 E HA 0.113 4.463 4.350 -0.000 0.000 0.201 112 E C 0.974 177.577 176.600 0.005 0.000 1.250 112 E CA 0.653 57.057 56.400 0.007 0.000 1.104 112 E CB -0.168 29.537 29.700 0.008 0.000 1.174 112 E HN 1.063 nan 8.360 nan 0.000 0.461 113 G N 1.126 109.927 108.800 0.003 0.000 2.145 113 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.145 113 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.145 113 G C -0.183 174.718 174.900 0.001 0.000 1.017 113 G CA -0.322 44.779 45.100 0.002 0.000 0.682 113 G HN 0.309 nan 8.290 nan 0.000 0.504 114 E N -0.059 120.142 120.200 0.001 0.000 2.202 114 E HA 0.608 4.958 4.350 -0.000 0.000 0.272 114 E C 0.937 177.536 176.600 -0.002 0.000 0.951 114 E CA -0.115 56.286 56.400 0.001 0.000 0.813 114 E CB 1.400 31.101 29.700 0.002 0.000 1.151 114 E HN 0.303 nan 8.360 nan 0.000 0.398 115 T N -2.368 112.185 114.554 -0.003 0.000 3.043 115 T HA 0.057 4.407 4.350 -0.000 0.000 0.272 115 T C 0.075 174.772 174.700 -0.006 0.000 0.990 115 T CA -0.416 61.681 62.100 -0.005 0.000 0.897 115 T CB 0.187 69.052 68.868 -0.005 0.000 1.111 115 T HN 0.231 nan 8.240 nan 0.000 0.529 116 D N 3.329 123.727 120.400 -0.003 0.000 2.277 116 D HA 0.299 4.939 4.640 -0.000 0.000 0.249 116 D C -1.349 174.950 176.300 -0.003 0.000 1.134 116 D CA -2.471 51.528 54.000 -0.003 0.000 0.863 116 D CB 1.907 42.707 40.800 0.000 0.000 1.143 116 D HN -0.037 nan 8.370 nan 0.000 0.458 117 P HA -0.105 nan 4.420 nan 0.000 0.230 117 P C 1.218 178.518 177.300 0.000 0.000 1.158 117 P CA 0.309 63.405 63.100 -0.006 0.000 0.769 117 P CB 0.363 32.058 31.700 -0.008 0.000 0.807 118 L N -0.271 120.954 121.223 0.003 0.000 2.168 118 L HA 0.151 4.491 4.340 -0.000 0.000 0.203 118 L C 2.421 179.296 176.870 0.008 0.000 1.078 118 L CA 1.440 56.285 54.840 0.007 0.000 0.780 118 L CB -0.701 41.363 42.059 0.008 0.000 0.939 118 L HN -0.315 nan 8.230 nan 0.000 0.451 119 R N -0.601 119.903 120.500 0.006 0.000 2.235 119 R HA -0.012 4.328 4.340 -0.000 0.000 0.213 119 R C 1.969 178.274 176.300 0.007 0.000 1.059 119 R CA 0.845 56.949 56.100 0.006 0.000 0.997 119 R CB -0.198 30.105 30.300 0.005 0.000 0.884 119 R HN 0.340 nan 8.270 nan 0.000 0.462 120 I N 0.773 121.346 120.570 0.005 0.000 2.193 120 I HA -0.163 4.006 4.170 -0.000 0.000 0.240 120 I C 2.464 178.589 176.117 0.013 0.000 1.084 120 I CA 1.199 62.502 61.300 0.005 0.000 1.365 120 I CB -0.919 37.078 38.000 -0.003 0.000 1.064 120 I HN 0.053 nan 8.210 nan 0.000 0.410 121 A N -0.097 122.731 122.820 0.013 0.000 1.948 121 A HA -0.268 4.051 4.320 -0.000 0.000 0.220 121 A C 2.358 179.957 177.584 0.024 0.000 1.177 121 A CA 2.005 54.055 52.037 0.022 0.000 0.636 121 A CB -0.748 18.265 19.000 0.021 0.000 0.815 121 A HN 0.427 nan 8.150 nan 0.000 0.449 122 M N -1.417 118.194 119.600 0.018 0.000 2.358 122 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 122 M C 2.160 178.471 176.300 0.018 0.000 1.064 122 M CA 1.735 57.045 55.300 0.017 0.000 1.093 122 M CB -0.191 32.417 32.600 0.013 0.000 1.401 122 M HN 0.480 nan 8.290 nan 0.000 0.440 123 K N 0.587 120.999 120.400 0.020 0.000 2.166 123 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 123 K C 1.545 178.163 176.600 0.030 0.000 1.052 123 K CA 0.839 57.139 56.287 0.022 0.000 0.969 123 K CB 0.212 32.724 32.500 0.020 0.000 0.761 123 K HN 0.250 nan 8.250 nan 0.000 0.459 124 E N 0.553 120.775 120.200 0.038 0.000 2.209 124 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 124 E C 1.784 178.412 176.600 0.047 0.000 0.993 124 E CA 0.913 57.346 56.400 0.054 0.000 0.819 124 E CB 0.060 29.801 29.700 0.068 0.000 0.745 124 E HN 0.208 nan 8.360 nan 0.000 0.477 125 L N -0.057 121.187 121.223 0.036 0.000 2.202 125 L HA 0.102 4.441 4.340 -0.000 0.000 0.205 125 L C 2.146 179.028 176.870 0.021 0.000 1.083 125 L CA 1.106 55.964 54.840 0.029 0.000 0.790 125 L CB -0.144 41.930 42.059 0.025 0.000 0.942 125 L HN 0.007 nan 8.230 nan 0.000 0.452 126 A N -0.760 122.071 122.820 0.019 0.000 1.972 126 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 126 A C 1.960 179.553 177.584 0.015 0.000 1.169 126 A CA 1.834 53.880 52.037 0.014 0.000 0.635 126 A CB -0.437 18.572 19.000 0.014 0.000 0.810 126 A HN 0.602 nan 8.150 nan 0.000 0.446 127 E N -1.175 119.037 120.200 0.020 0.000 2.465 127 E HA 0.151 4.501 4.350 -0.000 0.000 0.195 127 E C -0.449 176.163 176.600 0.020 0.000 1.028 127 E CA -0.355 56.057 56.400 0.020 0.000 0.899 127 E CB 0.126 29.842 29.700 0.027 0.000 1.032 127 E HN 0.447 nan 8.360 nan 0.000 0.468 128 K N 1.462 121.874 120.400 0.021 0.000 3.278 128 K HA -0.214 4.106 4.320 -0.000 0.000 0.270 128 K C -0.738 175.875 176.600 0.021 0.000 0.955 128 K CA 0.662 56.961 56.287 0.020 0.000 0.723 128 K CB -0.730 31.776 32.500 0.010 0.000 1.382 128 K HN 0.057 nan 8.250 nan 0.000 0.461 129 K N 1.119 121.542 120.400 0.039 0.000 2.800 129 K HA 0.299 4.619 4.320 -0.000 0.000 0.185 129 K C -0.609 176.045 176.600 0.089 0.000 1.082 129 K CA -0.240 56.075 56.287 0.048 0.000 0.978 129 K CB 0.496 33.034 32.500 0.064 0.000 1.364 129 K HN 0.160 nan 8.250 nan 0.000 0.592 130 I N 2.351 122.963 120.570 0.069 0.000 2.439 130 I HA 0.219 4.388 4.170 -0.000 0.000 0.285 130 I C -2.052 174.105 176.117 0.065 0.000 1.021 130 I CA -2.068 59.286 61.300 0.091 0.000 1.091 130 I CB 2.056 40.103 38.000 0.078 0.000 1.242 130 I HN 0.078 nan 8.210 nan 0.000 0.439 131 P HA 0.266 nan 4.420 nan 0.000 0.220 131 P C -0.707 176.627 177.300 0.057 0.000 1.778 131 P CA 0.186 63.310 63.100 0.040 0.000 0.912 131 P CB -0.027 31.693 31.700 0.034 0.000 1.861 132 L N -0.086 121.174 121.223 0.061 0.000 2.354 132 L HA 0.580 4.920 4.340 -0.000 0.000 0.269 132 L C 0.069 176.983 176.870 0.073 0.000 1.005 132 L CA -1.243 53.637 54.840 0.067 0.000 0.819 132 L CB 2.705 44.806 42.059 0.071 0.000 1.311 132 L HN -0.160 nan 8.230 nan 0.000 0.423 133 V N 3.433 123.395 119.914 0.080 0.000 2.667 133 V HA 0.494 4.614 4.120 -0.000 0.000 0.308 133 V C -0.270 175.900 176.094 0.126 0.000 1.048 133 V CA -0.674 61.688 62.300 0.103 0.000 0.928 133 V CB 2.229 34.105 31.823 0.088 0.000 1.004 133 V HN 0.381 nan 8.190 nan 0.000 0.444 134 I N 5.030 125.705 120.570 0.174 0.000 2.396 134 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 134 I C 0.210 176.449 176.117 0.205 0.000 0.999 134 I CA -0.255 61.151 61.300 0.177 0.000 1.310 134 I CB 1.268 39.370 38.000 0.170 0.000 1.404 134 I HN 0.635 nan 8.210 nan 0.000 0.496 135 R N 5.826 126.426 120.500 0.166 0.000 2.265 135 R HA 0.457 4.796 4.340 -0.000 0.000 0.328 135 R C -0.780 175.585 176.300 0.109 0.000 0.969 135 R CA -0.558 55.622 56.100 0.134 0.000 0.832 135 R CB 0.809 31.136 30.300 0.046 0.000 1.139 135 R HN 0.545 nan 8.270 nan 0.000 0.457 136 R N 3.601 124.173 120.500 0.120 0.000 2.294 136 R HA 0.233 4.573 4.340 -0.000 0.000 0.319 136 R C -1.155 175.180 176.300 0.058 0.000 0.984 136 R CA -0.493 55.681 56.100 0.122 0.000 0.861 136 R CB 1.182 31.551 30.300 0.115 0.000 1.104 136 R HN 0.510 nan 8.270 nan 0.000 0.451 137 Y N 3.292 123.683 120.300 0.151 0.000 2.341 137 Y HA 0.253 4.803 4.550 -0.000 0.000 0.340 137 Y C -0.058 175.910 175.900 0.113 0.000 0.997 137 Y CA -0.583 57.607 58.100 0.151 0.000 1.149 137 Y CB 0.951 39.467 38.460 0.093 0.000 1.171 137 Y HN 0.313 nan 8.280 nan 0.000 0.494 138 L N 6.760 128.118 121.223 0.225 0.000 2.292 138 L HA 0.325 4.665 4.340 -0.000 0.000 0.284 138 L C -1.336 175.628 176.870 0.157 0.000 1.065 138 L CA -1.617 53.316 54.840 0.156 0.000 0.806 138 L CB 1.014 43.137 42.059 0.106 0.000 1.175 138 L HN 0.471 nan 8.230 nan 0.000 0.431 139 P HA -0.174 nan 4.420 nan 0.000 0.229 139 P C 0.393 177.744 177.300 0.084 0.000 1.150 139 P CA 0.920 64.076 63.100 0.093 0.000 0.765 139 P CB 0.061 31.798 31.700 0.062 0.000 0.783 140 D N -0.822 119.631 120.400 0.088 0.000 2.349 140 D HA 0.019 4.659 4.640 -0.000 0.000 0.224 140 D C 1.345 177.705 176.300 0.101 0.000 1.029 140 D CA 0.640 54.687 54.000 0.078 0.000 0.879 140 D CB -0.815 40.023 40.800 0.063 0.000 0.906 140 D HN 0.223 nan 8.370 nan 0.000 0.528 141 G N 0.368 109.256 108.800 0.145 0.000 2.131 141 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.223 141 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.223 141 G C 0.269 175.313 174.900 0.240 0.000 0.990 141 G CA 0.389 45.604 45.100 0.191 0.000 0.671 141 G HN 0.785 nan 8.290 nan 0.000 0.521 142 S N -0.427 115.400 115.700 0.212 0.000 2.730 142 S HA 0.956 5.426 4.470 -0.000 0.000 0.284 142 S C -0.268 174.485 174.600 0.255 0.000 1.153 142 S CA -0.114 58.203 58.200 0.195 0.000 0.995 142 S CB 2.247 65.485 63.200 0.064 0.000 1.058 142 S HN 1.729 nan 8.310 nan 0.000 0.552 143 F N -2.148 117.753 119.950 -0.081 0.000 2.713 143 F HA 0.776 5.303 4.527 -0.000 0.000 0.311 143 F C -1.269 174.466 175.800 -0.109 0.000 1.141 143 F CA -0.989 56.885 58.000 -0.209 0.000 0.939 143 F CB 1.163 39.827 39.000 -0.560 0.000 1.325 143 F HN 0.595 nan 8.300 nan 0.000 0.453 144 E N 0.907 121.099 120.200 -0.013 0.000 2.266 144 E HA 0.330 4.679 4.350 -0.000 0.000 0.268 144 E C -1.845 174.873 176.600 0.197 0.000 0.879 144 E CA -1.046 55.363 56.400 0.016 0.000 0.762 144 E CB 2.603 32.433 29.700 0.217 0.000 1.199 144 E HN 0.586 nan 8.360 nan 0.000 0.422 145 D N 1.091 121.517 120.400 0.043 0.000 2.177 145 D HA 0.368 5.008 4.640 -0.000 0.000 0.247 145 D C -1.283 174.982 176.300 -0.059 0.000 1.063 145 D CA 0.013 54.058 54.000 0.076 0.000 0.867 145 D CB 0.695 41.497 40.800 0.003 0.000 1.168 145 D HN 0.196 nan 8.370 nan 0.000 0.445 146 W N 1.810 123.119 121.300 0.016 0.000 2.664 146 W HA 0.239 4.899 4.660 -0.000 0.000 0.314 146 W C -0.292 176.233 176.519 0.010 0.000 1.010 146 W CA -0.898 56.452 57.345 0.008 0.000 1.306 146 W CB 0.973 30.440 29.460 0.012 0.000 1.254 146 W HN 0.268 nan 8.180 nan 0.000 0.404 147 S N 0.047 115.827 115.700 0.133 0.000 2.560 147 S HA 0.118 4.588 4.470 -0.000 0.000 0.284 147 S C 0.659 175.338 174.600 0.131 0.000 1.327 147 S CA -0.613 57.645 58.200 0.097 0.000 1.055 147 S CB 1.444 64.661 63.200 0.028 0.000 0.868 147 S HN 0.348 nan 8.310 nan 0.000 0.506 148 V N 2.421 122.394 119.914 0.098 0.000 3.141 148 V HA -0.126 3.994 4.120 -0.000 0.000 0.265 148 V C 2.484 178.613 176.094 0.059 0.000 1.126 148 V CA 1.812 64.163 62.300 0.084 0.000 1.141 148 V CB -1.568 30.296 31.823 0.068 0.000 0.743 148 V HN 1.042 nan 8.190 nan 0.000 0.492 149 E N 0.137 120.365 120.200 0.046 0.000 2.285 149 E HA -0.154 4.195 4.350 -0.000 0.000 0.194 149 E C 1.806 178.426 176.600 0.032 0.000 0.997 149 E CA 0.867 57.283 56.400 0.026 0.000 0.845 149 E CB -0.122 29.582 29.700 0.007 0.000 0.782 149 E HN 0.649 nan 8.360 nan 0.000 0.491 150 E N 0.366 120.605 120.200 0.065 0.000 2.170 150 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 150 E C 0.136 176.828 176.600 0.152 0.000 0.981 150 E CA 0.014 56.466 56.400 0.087 0.000 0.830 150 E CB 0.256 29.999 29.700 0.073 0.000 0.775 150 E HN 0.158 nan 8.360 nan 0.000 0.470 151 L N 1.281 122.607 121.223 0.172 0.000 2.417 151 L HA 0.125 4.464 4.340 -0.000 0.000 0.268 151 L C -0.110 176.737 176.870 -0.039 0.000 1.158 151 L CA -0.043 54.854 54.840 0.096 0.000 0.819 151 L CB 0.618 42.710 42.059 0.055 0.000 1.112 151 L HN -0.025 nan 8.230 nan 0.000 0.458 152 I N 2.195 122.655 120.570 -0.184 0.000 2.474 152 I HA 0.151 4.321 4.170 -0.000 0.000 0.287 152 I C -0.159 175.846 176.117 -0.187 0.000 1.048 152 I CA -0.012 61.119 61.300 -0.281 0.000 1.383 152 I CB 1.027 38.621 38.000 -0.677 0.000 1.412 152 I HN 0.101 nan 8.210 nan 0.000 0.531 153 V N 6.165 126.021 119.914 -0.096 0.000 2.259 153 V HA 0.169 4.288 4.120 -0.000 0.000 0.267 153 V C 0.324 176.422 176.094 0.008 0.000 1.051 153 V CA -0.266 62.017 62.300 -0.029 0.000 0.830 153 V CB 0.500 32.315 31.823 -0.013 0.000 1.080 153 V HN 0.765 nan 8.190 nan 0.000 0.467 154 D N 3.499 123.943 120.400 0.074 0.000 2.306 154 D HA 0.284 4.924 4.640 -0.000 0.000 0.282 154 D C 1.035 177.373 176.300 0.063 0.000 1.195 154 D CA 0.315 54.388 54.000 0.122 0.000 0.955 154 D CB 0.124 41.096 40.800 0.287 0.000 0.921 154 D HN 0.373 nan 8.370 nan 0.000 0.269 155 L N 0.000 121.254 121.223 0.052 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.846 54.840 0.010 0.000 0.813 155 L CB 0.000 42.051 42.059 -0.012 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502