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 1gov_1_A DATA FIRST_RESID 2 DATA SEQUENCE VINTFDGVAD YLIRYKRLPN DYITKSQASA LGWVASKGDL AEVAPGKSIG DATA SEQUENCE GDVFSNREGR LPSAGSRTWR EADINYVSGF RNADRLVYSS DWLIYKTTDH DATA SEQUENCE YATFTRIR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.058 176.094 -0.060 0.000 1.182 2 V CA 0.000 62.256 62.300 -0.073 0.000 1.235 2 V CB 0.000 31.766 31.823 -0.095 0.000 1.184 3 I N 5.980 126.509 120.570 -0.069 0.000 2.337 3 I HA 0.463 4.633 4.170 0.001 0.000 0.285 3 I C 0.236 176.360 176.117 0.011 0.000 1.041 3 I CA -0.083 61.200 61.300 -0.029 0.000 1.199 3 I CB 1.067 39.039 38.000 -0.045 0.000 1.370 3 I HN 0.784 nan 8.210 nan 0.000 0.470 4 N N 3.075 121.776 118.700 0.002 0.000 2.286 4 N HA 0.018 4.758 4.740 0.001 0.000 0.245 4 N C -0.127 175.353 175.510 -0.050 0.000 1.363 4 N CA -0.387 52.674 53.050 0.018 0.000 0.822 4 N CB 0.183 38.632 38.487 -0.064 0.000 1.345 4 N HN 0.471 nan 8.380 nan 0.000 0.494 5 T N -3.220 111.308 114.554 -0.043 0.000 2.944 5 T HA 0.488 4.839 4.350 0.001 0.000 0.284 5 T C 1.105 175.764 174.700 -0.069 0.000 1.010 5 T CA -0.656 61.386 62.100 -0.097 0.000 1.025 5 T CB 0.669 69.532 68.868 -0.008 0.000 1.079 5 T HN -0.082 nan 8.240 nan 0.000 0.516 6 F N 0.590 120.575 119.950 0.059 0.000 2.065 6 F HA -0.151 4.377 4.527 0.001 0.000 0.298 6 F C 2.535 178.367 175.800 0.052 0.000 1.112 6 F CA 1.692 59.726 58.000 0.058 0.000 1.212 6 F CB -0.263 38.767 39.000 0.050 0.000 0.975 6 F HN 0.582 nan 8.300 nan 0.000 0.476 7 D N -0.310 120.232 120.400 0.237 0.000 2.149 7 D HA -0.078 4.563 4.640 0.001 0.000 0.201 7 D C 2.429 178.797 176.300 0.114 0.000 0.972 7 D CA 1.335 55.422 54.000 0.146 0.000 0.835 7 D CB -0.758 40.109 40.800 0.111 0.000 0.966 7 D HN 0.340 nan 8.370 nan 0.000 0.476 8 G N 0.904 109.766 108.800 0.103 0.000 2.421 8 G HA2 -0.196 3.764 3.960 0.001 0.000 0.216 8 G HA3 -0.196 3.764 3.960 0.001 0.000 0.216 8 G C 1.861 176.832 174.900 0.119 0.000 1.171 8 G CA 0.696 45.855 45.100 0.098 0.000 0.775 8 G HN 0.215 nan 8.290 nan 0.000 0.543 9 V N 1.443 121.411 119.914 0.091 0.000 2.379 9 V HA -0.027 4.093 4.120 0.001 0.000 0.245 9 V C 3.292 179.425 176.094 0.066 0.000 1.044 9 V CA 1.766 64.100 62.300 0.058 0.000 1.036 9 V CB -0.736 31.078 31.823 -0.014 0.000 0.664 9 V HN 0.472 nan 8.190 nan 0.000 0.453 10 A N 0.259 123.132 122.820 0.087 0.000 1.883 10 A HA -0.267 4.053 4.320 0.001 0.000 0.217 10 A C 1.998 179.609 177.584 0.046 0.000 1.186 10 A CA 2.176 54.260 52.037 0.078 0.000 0.624 10 A CB -0.663 18.405 19.000 0.114 0.000 0.822 10 A HN 0.529 nan 8.150 nan 0.000 0.444 11 D N -1.884 118.551 120.400 0.059 0.000 2.144 11 D HA -0.138 4.502 4.640 0.001 0.000 0.200 11 D C 1.684 177.994 176.300 0.016 0.000 0.978 11 D CA 1.360 55.371 54.000 0.018 0.000 0.833 11 D CB -0.451 40.366 40.800 0.029 0.000 0.961 11 D HN 0.635 nan 8.370 nan 0.000 0.470 12 Y N 1.241 121.540 120.300 -0.002 0.000 2.181 12 Y HA -0.167 4.384 4.550 0.001 0.000 0.288 12 Y C 2.302 178.202 175.900 0.001 0.000 1.146 12 Y CA 1.182 59.327 58.100 0.076 0.000 1.164 12 Y CB -0.206 38.315 38.460 0.102 0.000 0.982 12 Y HN -0.103 nan 8.280 nan 0.000 0.515 13 L N -0.427 120.855 121.223 0.099 0.000 2.012 13 L HA -0.290 4.051 4.340 0.001 0.000 0.210 13 L C 2.309 178.937 176.870 -0.403 0.000 1.073 13 L CA 1.690 56.464 54.840 -0.111 0.000 0.748 13 L CB -0.556 41.421 42.059 -0.136 0.000 0.891 13 L HN 0.293 nan 8.230 nan 0.000 0.431 14 I N -0.870 119.500 120.570 -0.333 0.000 2.252 14 I HA -0.293 3.877 4.170 0.001 0.000 0.245 14 I C 2.816 178.638 176.117 -0.491 0.000 1.102 14 I CA 1.156 62.186 61.300 -0.450 0.000 1.385 14 I CB -0.285 37.568 38.000 -0.245 0.000 1.064 14 I HN 0.202 nan 8.210 nan 0.000 0.414 15 R N 0.254 120.473 120.500 -0.468 0.000 2.066 15 R HA -0.182 4.159 4.340 0.001 0.000 0.232 15 R C 1.915 177.727 176.300 -0.812 0.000 1.131 15 R CA 1.904 57.592 56.100 -0.686 0.000 0.955 15 R CB -0.121 29.650 30.300 -0.881 0.000 0.851 15 R HN 0.290 nan 8.270 nan 0.000 0.432 16 Y N 0.024 120.060 120.300 -0.440 0.000 2.458 16 Y HA 0.254 4.804 4.550 0.001 0.000 0.254 16 Y C 0.264 176.016 175.900 -0.247 0.000 1.120 16 Y CA -0.271 57.615 58.100 -0.356 0.000 1.282 16 Y CB 0.816 38.994 38.460 -0.471 0.000 1.109 16 Y HN -0.075 nan 8.280 nan 0.000 0.526 17 K N 0.759 121.007 120.400 -0.253 0.000 3.160 17 K HA -0.222 4.098 4.320 0.001 0.000 0.280 17 K C -0.365 176.327 176.600 0.153 0.000 1.154 17 K CA 1.012 57.132 56.287 -0.278 0.000 0.822 17 K CB -2.123 30.308 32.500 -0.115 0.000 1.239 17 K HN 0.704 nan 8.250 nan 0.000 0.489 18 R N -1.755 118.843 120.500 0.164 0.000 2.733 18 R HA 0.610 4.951 4.340 0.001 0.000 0.272 18 R C -0.506 175.925 176.300 0.218 0.000 1.029 18 R CA -1.242 54.993 56.100 0.225 0.000 0.888 18 R CB 0.752 31.175 30.300 0.205 0.000 1.251 18 R HN -0.061 nan 8.270 nan 0.000 0.464 19 L N 1.705 122.991 121.223 0.104 0.000 2.436 19 L HA 0.413 4.754 4.340 0.001 0.000 0.265 19 L C -1.792 175.039 176.870 -0.064 0.000 1.168 19 L CA -2.003 52.806 54.840 -0.052 0.000 0.815 19 L CB 0.521 42.467 42.059 -0.189 0.000 1.109 19 L HN 0.491 nan 8.230 nan 0.000 0.462 20 P HA 0.047 nan 4.420 nan 0.000 0.271 20 P C -0.364 176.854 177.300 -0.136 0.000 1.244 20 P CA -0.163 62.525 63.100 -0.687 0.000 0.793 20 P CB 0.392 31.559 31.700 -0.889 0.000 0.984 21 N N 0.189 118.802 118.700 -0.145 0.000 2.513 21 N HA -0.166 4.575 4.740 0.001 0.000 0.187 21 N C 0.934 176.405 175.510 -0.065 0.000 1.056 21 N CA 0.769 53.783 53.050 -0.061 0.000 0.907 21 N CB -0.413 38.038 38.487 -0.061 0.000 0.954 21 N HN 0.586 nan 8.380 nan 0.000 0.445 22 D N -0.334 119.995 120.400 -0.119 0.000 2.349 22 D HA -0.124 4.516 4.640 0.001 0.000 0.224 22 D C -0.321 175.767 176.300 -0.352 0.000 1.029 22 D CA 0.209 54.072 54.000 -0.229 0.000 0.879 22 D CB -0.172 40.444 40.800 -0.306 0.000 0.906 22 D HN 0.260 nan 8.370 nan 0.000 0.528 23 Y N 0.972 121.222 120.300 -0.083 0.000 2.323 23 Y HA 0.404 4.955 4.550 0.001 0.000 0.331 23 Y C 0.716 176.587 175.900 -0.048 0.000 1.092 23 Y CA -0.932 57.130 58.100 -0.064 0.000 1.150 23 Y CB 1.376 39.810 38.460 -0.045 0.000 1.200 23 Y HN -0.082 nan 8.280 nan 0.000 0.472 24 I N -0.608 120.005 120.570 0.072 0.000 2.730 24 I HA 0.669 4.840 4.170 0.001 0.000 0.298 24 I C -0.173 175.964 176.117 0.033 0.000 1.089 24 I CA -1.101 60.220 61.300 0.035 0.000 1.041 24 I CB 2.207 40.193 38.000 -0.023 0.000 1.235 24 I HN 0.540 nan 8.210 nan 0.000 0.423 25 T N 0.536 115.118 114.554 0.046 0.000 2.788 25 T HA 0.308 4.659 4.350 0.001 0.000 0.287 25 T C 0.804 175.512 174.700 0.013 0.000 1.007 25 T CA -0.472 61.656 62.100 0.046 0.000 1.005 25 T CB 1.266 70.175 68.868 0.068 0.000 1.012 25 T HN 0.783 nan 8.240 nan 0.000 0.530 26 K N 0.460 120.881 120.400 0.034 0.000 2.103 26 K HA -0.140 4.181 4.320 0.001 0.000 0.207 26 K C 2.778 179.490 176.600 0.186 0.000 1.048 26 K CA 1.693 58.038 56.287 0.098 0.000 0.930 26 K CB -0.375 32.249 32.500 0.207 0.000 0.716 26 K HN 0.780 nan 8.250 nan 0.000 0.444 27 S N 0.714 116.494 115.700 0.134 0.000 2.383 27 S HA -0.225 4.245 4.470 0.001 0.000 0.227 27 S C 2.163 176.830 174.600 0.111 0.000 1.026 27 S CA 1.213 59.487 58.200 0.124 0.000 0.981 27 S CB -0.178 63.076 63.200 0.090 0.000 0.818 27 S HN 0.214 nan 8.310 nan 0.000 0.472 28 Q N 2.201 122.051 119.800 0.083 0.000 2.020 28 Q HA 0.117 4.457 4.340 0.001 0.000 0.202 28 Q C 2.261 178.307 176.000 0.077 0.000 0.982 28 Q CA 2.041 57.883 55.803 0.065 0.000 0.838 28 Q CB -1.126 27.637 28.738 0.043 0.000 0.899 28 Q HN 0.634 nan 8.270 nan 0.000 0.423 29 A N -0.396 122.464 122.820 0.067 0.000 1.917 29 A HA -0.220 4.101 4.320 0.001 0.000 0.219 29 A C 2.333 180.091 177.584 0.289 0.000 1.182 29 A CA 2.078 54.173 52.037 0.098 0.000 0.633 29 A CB -0.931 17.997 19.000 -0.121 0.000 0.819 29 A HN 0.459 nan 8.150 nan 0.000 0.448 30 S N -0.186 115.724 115.700 0.350 0.000 2.382 30 S HA -0.012 4.458 4.470 0.001 0.000 0.228 30 S C 2.265 176.955 174.600 0.149 0.000 1.027 30 S CA 1.084 59.444 58.200 0.268 0.000 0.991 30 S CB -0.460 62.863 63.200 0.205 0.000 0.823 30 S HN 0.820 nan 8.310 nan 0.000 0.469 31 A N 1.475 124.367 122.820 0.120 0.000 1.933 31 A HA 0.012 4.332 4.320 0.001 0.000 0.218 31 A C 1.956 179.585 177.584 0.075 0.000 1.175 31 A CA 1.089 53.174 52.037 0.080 0.000 0.628 31 A CB -0.648 18.391 19.000 0.065 0.000 0.814 31 A HN 0.489 nan 8.150 nan 0.000 0.444 32 L N -1.664 119.612 121.223 0.089 0.000 2.478 32 L HA 0.165 4.505 4.340 0.001 0.000 0.223 32 L C 1.655 178.579 176.870 0.091 0.000 1.140 32 L CA 0.618 55.505 54.840 0.078 0.000 0.842 32 L CB -0.240 41.858 42.059 0.065 0.000 0.953 32 L HN 0.597 nan 8.230 nan 0.000 0.452 33 G N -1.394 107.474 108.800 0.114 0.000 2.168 33 G HA2 -0.271 3.690 3.960 0.001 0.000 0.197 33 G HA3 -0.271 3.690 3.960 0.001 0.000 0.197 33 G C -0.211 174.774 174.900 0.142 0.000 0.997 33 G CA -0.405 44.754 45.100 0.098 0.000 0.658 33 G HN 0.275 nan 8.290 nan 0.000 0.513 34 W N 1.232 122.537 121.300 0.008 0.000 2.251 34 W HA 0.558 5.218 4.660 0.000 0.000 0.327 34 W C 0.011 176.541 176.519 0.017 0.000 1.361 34 W CA -0.246 57.104 57.345 0.008 0.000 1.234 34 W CB 1.032 30.492 29.460 0.001 0.000 1.212 34 W HN 0.589 nan 8.180 nan 0.000 0.557 35 V N 7.767 127.335 119.914 -0.577 0.000 2.531 35 V HA 0.733 4.853 4.120 0.001 0.000 0.301 35 V C -0.083 175.392 176.094 -1.033 0.000 1.034 35 V CA -0.811 61.039 62.300 -0.750 0.000 0.865 35 V CB 0.948 32.585 31.823 -0.310 0.000 0.995 35 V HN 0.967 nan 8.190 nan 0.000 0.424 36 A N 5.420 127.476 122.820 -1.275 0.000 2.566 36 A HA 0.518 4.838 4.320 0.001 0.000 0.245 36 A C 1.344 178.786 177.584 -0.237 0.000 1.056 36 A CA 1.061 52.672 52.037 -0.709 0.000 0.757 36 A CB -0.379 18.329 19.000 -0.487 0.000 0.979 36 A HN 2.527 nan 8.150 nan 0.000 0.508 37 S N 0.692 116.404 115.700 0.019 0.000 1.794 37 S HA -0.201 4.269 4.470 0.001 0.000 0.246 37 S C 1.085 175.849 174.600 0.274 0.000 1.023 37 S CA 1.199 59.476 58.200 0.128 0.000 1.311 37 S CB -1.782 61.427 63.200 0.015 0.000 1.603 37 S HN 0.855 nan 8.310 nan 0.000 0.545 38 K N 1.890 122.369 120.400 0.132 0.000 2.366 38 K HA 0.306 4.626 4.320 0.001 0.000 0.198 38 K C 1.519 178.168 176.600 0.082 0.000 1.044 38 K CA 0.792 57.153 56.287 0.124 0.000 0.973 38 K CB -0.801 31.701 32.500 0.005 0.000 0.767 38 K HN 1.432 nan 8.250 nan 0.000 0.475 39 G N 2.860 111.733 108.800 0.121 0.000 2.249 39 G HA2 -0.241 3.719 3.960 0.001 0.000 0.273 39 G HA3 -0.241 3.719 3.960 0.001 0.000 0.273 39 G C 0.100 174.942 174.900 -0.095 0.000 1.036 39 G CA 0.814 45.794 45.100 -0.201 0.000 0.824 39 G HN 0.614 nan 8.290 nan 0.000 0.504 40 D N -0.835 119.633 120.400 0.113 0.000 2.363 40 D HA 0.157 4.798 4.640 0.001 0.000 0.214 40 D C 2.013 178.424 176.300 0.185 0.000 1.093 40 D CA -0.086 53.978 54.000 0.107 0.000 0.837 40 D CB -0.041 40.806 40.800 0.078 0.000 0.948 40 D HN 0.356 nan 8.370 nan 0.000 0.507 41 L N 1.698 123.077 121.223 0.260 0.000 2.021 41 L HA -0.147 4.194 4.340 0.001 0.000 0.215 41 L C 2.322 179.251 176.870 0.098 0.000 1.074 41 L CA 2.383 57.290 54.840 0.112 0.000 0.760 41 L CB -0.881 41.059 42.059 -0.199 0.000 0.889 41 L HN 0.128 nan 8.230 nan 0.000 0.433 42 A N -1.413 121.499 122.820 0.153 0.000 2.019 42 A HA -0.176 4.144 4.320 0.001 0.000 0.219 42 A C 2.062 179.666 177.584 0.033 0.000 1.164 42 A CA 1.706 53.795 52.037 0.088 0.000 0.644 42 A CB -0.494 18.528 19.000 0.035 0.000 0.805 42 A HN 0.570 nan 8.150 nan 0.000 0.449 43 E N -0.661 119.562 120.200 0.038 0.000 2.170 43 E HA -0.042 4.309 4.350 0.001 0.000 0.191 43 E C 1.999 178.618 176.600 0.031 0.000 0.981 43 E CA 1.242 57.655 56.400 0.022 0.000 0.830 43 E CB -0.186 29.523 29.700 0.016 0.000 0.775 43 E HN 0.590 nan 8.360 nan 0.000 0.470 44 V N -2.723 117.223 119.914 0.054 0.000 3.052 44 V HA 0.386 4.506 4.120 0.001 0.000 0.254 44 V C 0.998 177.114 176.094 0.036 0.000 1.100 44 V CA 0.685 63.017 62.300 0.054 0.000 1.112 44 V CB 0.109 31.985 31.823 0.088 0.000 0.738 44 V HN 0.092 nan 8.190 nan 0.000 0.469 45 A N 0.831 123.666 122.820 0.025 0.000 3.266 45 A HA 0.720 5.040 4.320 0.001 0.000 0.310 45 A C -2.925 174.653 177.584 -0.010 0.000 1.066 45 A CA -1.211 50.826 52.037 -0.001 0.000 0.839 45 A CB 0.120 19.108 19.000 -0.020 0.000 1.192 45 A HN 0.355 nan 8.150 nan 0.000 0.496 46 P HA 0.252 nan 4.420 nan 0.000 0.261 46 P C 1.228 178.504 177.300 -0.039 0.000 1.183 46 P CA 2.280 65.368 63.100 -0.021 0.000 0.761 46 P CB 0.699 32.386 31.700 -0.022 0.000 0.785 47 G N 1.642 110.414 108.800 -0.047 0.000 2.184 47 G HA2 -0.221 3.739 3.960 0.001 0.000 0.264 47 G HA3 -0.221 3.739 3.960 0.001 0.000 0.264 47 G C 0.158 174.996 174.900 -0.103 0.000 0.975 47 G CA -0.099 44.957 45.100 -0.074 0.000 0.642 47 G HN 0.465 nan 8.290 nan 0.000 0.536 48 K N 0.465 120.813 120.400 -0.087 0.000 2.095 48 K HA 0.770 5.090 4.320 0.001 0.000 0.252 48 K C -0.024 176.472 176.600 -0.172 0.000 0.977 48 K CA -0.350 55.843 56.287 -0.157 0.000 0.900 48 K CB 1.682 34.105 32.500 -0.129 0.000 1.060 48 K HN 0.130 nan 8.250 nan 0.000 0.449 49 S N 0.688 116.173 115.700 -0.359 0.000 2.568 49 S HA 0.525 4.996 4.470 0.001 0.000 0.293 49 S C 0.011 174.431 174.600 -0.300 0.000 1.089 49 S CA -0.764 57.203 58.200 -0.387 0.000 0.945 49 S CB 1.331 64.193 63.200 -0.563 0.000 1.077 49 S HN 0.383 nan 8.310 nan 0.000 0.485 50 I N 2.125 122.523 120.570 -0.287 0.000 2.441 50 I HA 0.575 4.746 4.170 0.001 0.000 0.287 50 I C 0.811 177.014 176.117 0.143 0.000 1.049 50 I CA 0.510 61.709 61.300 -0.167 0.000 1.381 50 I CB 0.901 38.666 38.000 -0.393 0.000 1.409 50 I HN 0.748 nan 8.210 nan 0.000 0.523 51 G N 2.513 111.441 108.800 0.213 0.000 2.547 51 G HA2 0.495 4.455 3.960 0.001 0.000 0.291 51 G HA3 0.495 4.455 3.960 0.001 0.000 0.291 51 G C -0.006 174.986 174.900 0.153 0.000 1.471 51 G CA 0.008 45.232 45.100 0.207 0.000 0.798 51 G HN 0.910 nan 8.290 nan 0.000 0.504 52 G N -0.573 108.321 108.800 0.157 0.000 2.213 52 G HA2 -0.197 3.763 3.960 0.001 0.000 0.226 52 G HA3 -0.197 3.763 3.960 0.001 0.000 0.226 52 G C -0.003 174.960 174.900 0.105 0.000 0.992 52 G CA 0.425 45.625 45.100 0.167 0.000 0.632 52 G HN 0.803 nan 8.290 nan 0.000 0.511 53 D N 0.621 121.078 120.400 0.096 0.000 2.339 53 D HA 0.394 5.034 4.640 0.001 0.000 0.245 53 D C 0.976 177.314 176.300 0.063 0.000 1.115 53 D CA -0.138 53.910 54.000 0.079 0.000 0.917 53 D CB 1.920 42.777 40.800 0.096 0.000 1.192 53 D HN 0.091 nan 8.370 nan 0.000 0.428 54 V N 2.146 122.089 119.914 0.049 0.000 2.599 54 V HA -0.087 4.034 4.120 0.001 0.000 0.300 54 V C 0.147 176.299 176.094 0.096 0.000 1.034 54 V CA 0.231 62.556 62.300 0.042 0.000 1.115 54 V CB -0.051 31.778 31.823 0.009 0.000 0.934 54 V HN 0.323 nan 8.190 nan 0.000 0.485 55 F N 4.767 124.683 119.950 -0.057 0.000 2.415 55 F HA 0.391 4.919 4.527 0.001 0.000 0.348 55 F C 1.372 177.116 175.800 -0.093 0.000 1.119 55 F CA -0.262 57.671 58.000 -0.112 0.000 1.069 55 F CB 1.876 40.794 39.000 -0.136 0.000 1.124 55 F HN 0.571 nan 8.300 nan 0.000 0.472 56 S N 3.389 118.650 115.700 -0.732 0.000 2.414 56 S HA -0.082 4.389 4.470 0.001 0.000 0.227 56 S C 0.994 175.217 174.600 -0.627 0.000 1.022 56 S CA 0.951 58.832 58.200 -0.532 0.000 0.958 56 S CB -0.563 62.402 63.200 -0.392 0.000 0.797 56 S HN 0.874 nan 8.310 nan 0.000 0.493 57 N N 1.194 119.169 118.700 -1.209 0.000 2.754 57 N HA -0.179 4.561 4.740 0.001 0.000 0.248 57 N C 0.580 175.839 175.510 -0.418 0.000 1.093 57 N CA 0.835 53.425 53.050 -0.767 0.000 0.699 57 N CB -1.691 36.497 38.487 -0.498 0.000 1.016 57 N HN 0.602 nan 8.380 nan 0.000 0.552 58 R N 0.121 120.378 120.500 -0.404 0.000 2.103 58 R HA -0.134 4.206 4.340 0.001 0.000 0.242 58 R C 1.004 177.216 176.300 -0.147 0.000 1.142 58 R CA 1.789 57.754 56.100 -0.225 0.000 0.960 58 R CB -0.150 30.038 30.300 -0.186 0.000 0.858 58 R HN 0.546 nan 8.270 nan 0.000 0.439 59 E N -0.665 119.457 120.200 -0.130 0.000 2.494 59 E HA 0.034 4.385 4.350 0.001 0.000 0.193 59 E C 0.786 177.349 176.600 -0.061 0.000 1.074 59 E CA 0.261 56.625 56.400 -0.060 0.000 0.867 59 E CB 0.382 30.081 29.700 -0.002 0.000 0.924 59 E HN 0.532 nan 8.360 nan 0.000 0.502 60 G N 1.769 110.504 108.800 -0.109 0.000 2.200 60 G HA2 -0.416 3.545 3.960 0.001 0.000 0.267 60 G HA3 -0.416 3.545 3.960 0.001 0.000 0.267 60 G C 0.940 175.767 174.900 -0.122 0.000 0.993 60 G CA 0.807 45.841 45.100 -0.109 0.000 0.701 60 G HN 0.315 nan 8.290 nan 0.000 0.524 61 R N -1.020 119.408 120.500 -0.121 0.000 2.200 61 R HA 0.119 4.459 4.340 0.001 0.000 0.234 61 R C 1.174 177.255 176.300 -0.364 0.000 1.127 61 R CA 0.811 56.838 56.100 -0.122 0.000 0.989 61 R CB -0.089 30.268 30.300 0.094 0.000 0.869 61 R HN 0.484 nan 8.270 nan 0.000 0.459 62 L N 1.015 121.900 121.223 -0.563 0.000 2.334 62 L HA 0.408 4.749 4.340 0.001 0.000 0.273 62 L C -2.253 174.433 176.870 -0.308 0.000 1.013 62 L CA -2.744 51.628 54.840 -0.780 0.000 0.816 62 L CB 1.442 42.551 42.059 -1.584 0.000 1.278 62 L HN -0.226 nan 8.230 nan 0.000 0.431 63 P HA 0.061 nan 4.420 nan 0.000 0.264 63 P C -0.916 176.506 177.300 0.203 0.000 1.193 63 P CA 0.076 63.230 63.100 0.090 0.000 0.763 63 P CB 0.613 32.413 31.700 0.168 0.000 0.810 64 S N 1.211 116.982 115.700 0.117 0.000 2.608 64 S HA 0.811 5.282 4.470 0.001 0.000 0.291 64 S C -0.131 174.509 174.600 0.067 0.000 1.146 64 S CA -0.340 57.932 58.200 0.121 0.000 1.043 64 S CB 1.455 64.692 63.200 0.062 0.000 1.037 64 S HN 0.631 nan 8.310 nan 0.000 0.520 65 A N 0.928 123.769 122.820 0.034 0.000 2.594 65 A HA 0.791 5.112 4.320 0.001 0.000 0.291 65 A C -0.058 177.512 177.584 -0.024 0.000 1.105 65 A CA -0.570 51.465 52.037 -0.003 0.000 0.694 65 A CB 0.686 19.672 19.000 -0.024 0.000 1.291 65 A HN 0.960 nan 8.150 nan 0.000 0.410 66 G N -0.287 108.498 108.800 -0.026 0.000 2.298 66 G HA2 0.569 4.529 3.960 0.001 0.000 0.263 66 G HA3 0.569 4.529 3.960 0.001 0.000 0.263 66 G C 1.000 175.870 174.900 -0.050 0.000 1.229 66 G CA 1.137 46.218 45.100 -0.031 0.000 0.976 66 G HN 2.568 nan 8.290 nan 0.000 0.459 67 S N 1.141 116.808 115.700 -0.055 0.000 3.018 67 S HA -0.229 4.241 4.470 0.001 0.000 0.274 67 S C 1.047 175.575 174.600 -0.120 0.000 1.300 67 S CA 1.352 59.508 58.200 -0.074 0.000 1.179 67 S CB -1.463 nan 63.200 nan 0.000 1.427 67 S HN 1.016 nan 8.310 nan 0.000 0.668 68 R N 1.803 122.221 120.500 -0.136 0.000 2.254 68 R HA 0.533 4.873 4.340 0.001 0.000 0.318 68 R C 0.213 176.366 176.300 -0.245 0.000 1.031 68 R CA 0.689 56.642 56.100 -0.245 0.000 0.905 68 R CB 0.510 30.650 30.300 -0.266 0.000 1.050 68 R HN 0.544 nan 8.270 nan 0.000 0.456 69 T N 0.538 114.886 114.554 -0.343 0.000 2.930 69 T HA 0.561 4.911 4.350 0.001 0.000 0.290 69 T C -0.854 173.564 174.700 -0.471 0.000 1.052 69 T CA -0.801 61.148 62.100 -0.252 0.000 1.017 69 T CB 1.226 70.006 68.868 -0.147 0.000 1.137 69 T HN 0.575 nan 8.240 nan 0.000 0.511 70 W N 0.107 121.320 121.300 -0.145 0.000 2.761 70 W HA 0.728 5.389 4.660 0.001 0.000 0.340 70 W C 0.292 176.690 176.519 -0.202 0.000 1.072 70 W CA -0.967 56.283 57.345 -0.158 0.000 1.215 70 W CB 1.966 31.441 29.460 0.023 0.000 1.420 70 W HN 0.543 nan 8.180 nan 0.000 0.519 71 R N 1.259 121.635 120.500 -0.206 0.000 2.888 71 R HA 0.548 4.889 4.340 0.001 0.000 0.266 71 R C -0.720 175.377 176.300 -0.338 0.000 1.020 71 R CA -1.164 54.706 56.100 -0.383 0.000 0.963 71 R CB 2.576 32.426 30.300 -0.750 0.000 1.197 71 R HN 0.626 nan 8.270 nan 0.000 0.481 72 E N 0.365 120.537 120.200 -0.047 0.000 2.336 72 E HA 0.799 5.150 4.350 0.001 0.000 0.267 72 E C -1.595 175.145 176.600 0.232 0.000 0.906 72 E CA -1.263 55.221 56.400 0.141 0.000 0.781 72 E CB 2.268 32.080 29.700 0.187 0.000 1.261 72 E HN 0.553 nan 8.360 nan 0.000 0.436 73 A N 1.868 124.824 122.820 0.226 0.000 2.520 73 A HA 0.453 4.773 4.320 0.001 0.000 0.298 73 A C -1.573 176.100 177.584 0.147 0.000 1.051 73 A CA -0.952 51.163 52.037 0.129 0.000 0.690 73 A CB 1.466 20.385 19.000 -0.135 0.000 1.281 73 A HN 0.625 nan 8.150 nan 0.000 0.402 74 D N 1.343 121.860 120.400 0.196 0.000 2.389 74 D HA 0.466 5.107 4.640 0.001 0.000 0.247 74 D C 0.018 176.408 176.300 0.151 0.000 1.128 74 D CA 0.542 54.615 54.000 0.122 0.000 0.884 74 D CB 0.676 41.499 40.800 0.038 0.000 1.194 74 D HN 0.308 nan 8.370 nan 0.000 0.441 75 I N 2.376 122.941 120.570 -0.008 0.000 2.603 75 I HA 0.199 4.369 4.170 0.001 0.000 0.300 75 I C 0.467 176.491 176.117 -0.156 0.000 1.017 75 I CA -0.584 60.610 61.300 -0.176 0.000 1.098 75 I CB 1.624 39.233 38.000 -0.651 0.000 1.279 75 I HN 0.373 nan 8.210 nan 0.000 0.437 76 N N 2.361 120.967 118.700 -0.156 0.000 2.753 76 N HA -0.290 4.451 4.740 0.001 0.000 0.251 76 N C -0.419 175.074 175.510 -0.030 0.000 1.097 76 N CA 0.769 53.756 53.050 -0.105 0.000 0.786 76 N CB -1.714 36.703 38.487 -0.116 0.000 1.137 76 N HN 0.632 nan 8.380 nan 0.000 0.566 77 Y N 0.378 120.615 120.300 -0.105 0.000 2.359 77 Y HA 0.316 4.867 4.550 0.001 0.000 0.330 77 Y C 1.266 177.104 175.900 -0.103 0.000 1.143 77 Y CA 0.200 58.246 58.100 -0.090 0.000 1.318 77 Y CB 0.780 39.181 38.460 -0.098 0.000 1.234 77 Y HN -0.123 nan 8.280 nan 0.000 0.522 78 V N 2.677 122.018 119.914 -0.955 0.000 3.278 78 V HA 0.240 4.360 4.120 0.001 0.000 0.215 78 V C -0.161 175.387 176.094 -0.910 0.000 1.287 78 V CA 0.746 62.643 62.300 -0.672 0.000 1.302 78 V CB 0.361 31.971 31.823 -0.355 0.000 1.228 78 V HN 0.793 nan 8.190 nan 0.000 0.523 79 S N -1.615 113.513 115.700 -0.955 0.000 2.611 79 S HA 0.713 5.183 4.470 0.001 0.000 0.268 79 S C -0.088 174.334 174.600 -0.296 0.000 1.156 79 S CA 0.298 58.171 58.200 -0.546 0.000 0.817 79 S CB 1.365 64.418 63.200 -0.245 0.000 1.122 79 S HN 1.945 nan 8.310 nan 0.000 0.466 80 G N 0.430 109.186 108.800 -0.073 0.000 2.584 80 G HA2 -0.054 3.906 3.960 0.001 0.000 0.229 80 G HA3 -0.054 3.906 3.960 0.001 0.000 0.229 80 G C -0.530 174.383 174.900 0.021 0.000 1.320 80 G CA -0.351 44.667 45.100 -0.135 0.000 0.891 80 G HN 1.228 nan 8.290 nan 0.000 0.573 81 F N 1.796 121.872 119.950 0.210 0.000 2.553 81 F HA 0.371 4.898 4.527 -0.000 0.000 0.356 81 F C 1.877 177.852 175.800 0.291 0.000 1.142 81 F CA 0.172 58.306 58.000 0.224 0.000 1.322 81 F CB 0.412 39.497 39.000 0.141 0.000 1.126 81 F HN 0.414 nan 8.300 nan 0.000 0.599 82 R N 1.976 122.734 120.500 0.429 0.000 2.643 82 R HA 0.060 4.400 4.340 0.001 0.000 0.270 82 R C 0.181 176.647 176.300 0.277 0.000 1.061 82 R CA -0.488 55.782 56.100 0.282 0.000 1.107 82 R CB 0.215 30.594 30.300 0.132 0.000 0.999 82 R HN 0.700 nan 8.270 nan 0.000 0.460 83 N N 0.973 119.820 118.700 0.244 0.000 2.531 83 N HA 0.183 4.923 4.740 0.001 0.000 0.301 83 N C -0.079 175.526 175.510 0.158 0.000 1.310 83 N CA -0.354 52.803 53.050 0.177 0.000 0.949 83 N CB 0.232 38.807 38.487 0.147 0.000 1.111 83 N HN 0.498 nan 8.380 nan 0.000 0.565 84 A N -1.901 120.990 122.820 0.117 0.000 2.430 84 A HA 0.224 4.544 4.320 0.001 0.000 0.243 84 A C -0.591 176.980 177.584 -0.022 0.000 1.254 84 A CA -0.292 51.804 52.037 0.098 0.000 0.914 84 A CB -0.447 18.607 19.000 0.090 0.000 0.998 84 A HN 0.564 nan 8.150 nan 0.000 0.515 85 D N 1.584 121.998 120.400 0.022 0.000 2.277 85 D HA 0.453 5.093 4.640 0.001 0.000 0.249 85 D C 0.080 176.379 176.300 -0.002 0.000 1.134 85 D CA 0.361 54.403 54.000 0.070 0.000 0.863 85 D CB 0.792 41.618 40.800 0.044 0.000 1.143 85 D HN 0.109 nan 8.370 nan 0.000 0.458 86 R N 1.634 122.175 120.500 0.068 0.000 2.698 86 R HA 0.486 4.826 4.340 0.001 0.000 0.275 86 R C -1.098 175.386 176.300 0.306 0.000 1.001 86 R CA -1.066 55.070 56.100 0.060 0.000 0.896 86 R CB 1.875 32.059 30.300 -0.194 0.000 1.218 86 R HN 0.265 nan 8.270 nan 0.000 0.462 87 L N 1.647 123.047 121.223 0.295 0.000 2.307 87 L HA 0.520 4.860 4.340 0.001 0.000 0.284 87 L C -0.931 176.162 176.870 0.371 0.000 1.023 87 L CA -0.637 54.431 54.840 0.380 0.000 0.810 87 L CB 1.966 44.218 42.059 0.322 0.000 1.231 87 L HN 0.341 nan 8.230 nan 0.000 0.423 88 V N 5.886 126.034 119.914 0.391 0.000 2.487 88 V HA 0.492 4.612 4.120 0.001 0.000 0.298 88 V C -1.061 175.376 176.094 0.572 0.000 1.028 88 V CA -0.589 61.889 62.300 0.296 0.000 0.860 88 V CB 1.258 33.013 31.823 -0.112 0.000 0.991 88 V HN 0.680 nan 8.190 nan 0.000 0.427 89 Y N 2.192 122.739 120.300 0.411 0.000 2.477 89 Y HA 0.840 5.390 4.550 0.001 0.000 0.347 89 Y C 0.124 176.035 175.900 0.019 0.000 0.981 89 Y CA -0.965 57.320 58.100 0.308 0.000 1.033 89 Y CB 1.681 40.287 38.460 0.243 0.000 1.245 89 Y HN 0.575 nan 8.280 nan 0.000 0.455 90 S N 0.624 116.115 115.700 -0.348 0.000 2.672 90 S HA 0.272 4.743 4.470 0.001 0.000 0.276 90 S C 0.824 174.908 174.600 -0.860 0.000 1.207 90 S CA -0.125 57.478 58.200 -0.994 0.000 1.002 90 S CB 1.309 63.552 63.200 -1.595 0.000 0.998 90 S HN 0.963 nan 8.310 nan 0.000 0.542 91 S N 0.507 115.710 115.700 -0.827 0.000 2.419 91 S HA -0.150 4.320 4.470 0.001 0.000 0.235 91 S C 0.929 175.007 174.600 -0.869 0.000 1.019 91 S CA 1.139 58.870 58.200 -0.783 0.000 0.982 91 S CB -0.813 62.103 63.200 -0.474 0.000 0.789 91 S HN 0.921 nan 8.310 nan 0.000 0.490 92 D N -0.797 119.205 120.400 -0.663 0.000 2.342 92 D HA 0.017 4.658 4.640 0.001 0.000 0.221 92 D C -0.206 175.958 176.300 -0.228 0.000 1.101 92 D CA -0.529 53.235 54.000 -0.394 0.000 0.837 92 D CB -1.154 39.524 40.800 -0.204 0.000 0.938 92 D HN 0.652 nan 8.370 nan 0.000 0.508 93 W N 0.084 121.344 121.300 -0.066 0.000 3.653 93 W HA -0.218 4.442 4.660 0.000 0.000 0.339 93 W C -0.463 176.065 176.519 0.015 0.000 1.296 93 W CA -0.497 56.846 57.345 -0.003 0.000 0.693 93 W CB -2.375 27.084 29.460 -0.002 0.000 2.388 93 W HN 0.022 nan 8.180 nan 0.000 1.300 94 L N 1.489 122.765 121.223 0.088 0.000 2.397 94 L HA 0.477 4.817 4.340 0.001 0.000 0.271 94 L C 0.876 177.946 176.870 0.334 0.000 1.148 94 L CA -0.287 54.669 54.840 0.193 0.000 0.825 94 L CB 0.361 42.586 42.059 0.277 0.000 1.117 94 L HN -0.035 nan 8.230 nan 0.000 0.456 95 I N 2.739 123.483 120.570 0.290 0.000 2.447 95 I HA 0.340 4.511 4.170 0.001 0.000 0.287 95 I C -1.056 175.197 176.117 0.227 0.000 1.023 95 I CA -0.543 60.970 61.300 0.354 0.000 1.083 95 I CB 1.586 39.743 38.000 0.262 0.000 1.245 95 I HN 0.370 nan 8.210 nan 0.000 0.434 96 Y N 4.754 125.222 120.300 0.281 0.000 2.509 96 Y HA 0.537 5.087 4.550 0.001 0.000 0.341 96 Y C -0.044 175.990 175.900 0.223 0.000 1.038 96 Y CA -0.944 57.281 58.100 0.207 0.000 1.089 96 Y CB 1.981 40.529 38.460 0.147 0.000 1.241 96 Y HN 0.432 nan 8.280 nan 0.000 0.468 97 K N -0.356 120.210 120.400 0.277 0.000 2.267 97 K HA 0.829 5.149 4.320 0.001 0.000 0.246 97 K C -1.159 175.467 176.600 0.044 0.000 0.954 97 K CA -0.810 55.523 56.287 0.075 0.000 0.824 97 K CB 2.338 34.529 32.500 -0.514 0.000 1.167 97 K HN 0.585 nan 8.250 nan 0.000 0.431 98 T N 0.011 114.539 114.554 -0.044 0.000 2.933 98 T HA 0.286 4.636 4.350 0.001 0.000 0.305 98 T C -0.185 174.450 174.700 -0.108 0.000 1.092 98 T CA -0.485 61.469 62.100 -0.242 0.000 1.008 98 T CB 1.479 69.970 68.868 -0.629 0.000 1.102 98 T HN 0.778 nan 8.240 nan 0.000 0.469 99 T N -0.090 114.397 114.554 -0.112 0.000 3.132 99 T HA 0.272 4.622 4.350 0.001 0.000 0.274 99 T C 0.135 174.811 174.700 -0.041 0.000 1.011 99 T CA -0.021 62.079 62.100 0.000 0.000 0.899 99 T CB -0.144 68.746 68.868 0.037 0.000 1.089 99 T HN 0.643 nan 8.240 nan 0.000 0.543 100 D N -0.441 119.889 120.400 -0.116 0.000 2.760 100 D HA 0.122 4.762 4.640 0.001 0.000 0.314 100 D C 0.105 176.370 176.300 -0.060 0.000 1.464 100 D CA -0.751 53.205 54.000 -0.074 0.000 0.797 100 D CB -1.227 39.529 40.800 -0.073 0.000 1.149 100 D HN 0.394 nan 8.370 nan 0.000 0.455 101 H N 0.442 119.347 119.070 -0.275 0.000 2.756 101 H HA -0.292 4.264 4.556 0.001 0.000 0.315 101 H C -0.565 174.594 175.328 -0.281 0.000 1.210 101 H CA 1.215 57.034 56.048 -0.381 0.000 1.150 101 H CB -2.011 27.663 29.762 -0.146 0.000 1.463 101 H HN 0.382 nan 8.280 nan 0.000 0.427 102 Y N -4.863 115.250 120.300 -0.312 0.000 4.929 102 Y HA -0.383 4.167 4.550 0.001 0.000 0.252 102 Y C 1.947 177.664 175.900 -0.304 0.000 0.950 102 Y CA 0.695 58.537 58.100 -0.430 0.000 1.935 102 Y CB -2.044 36.463 38.460 0.079 0.000 1.440 102 Y HN 0.482 nan 8.280 nan 0.000 0.567 103 A N 0.426 123.180 122.820 -0.110 0.000 1.845 103 A HA 0.010 4.331 4.320 0.001 0.000 0.215 103 A C 1.464 178.978 177.584 -0.116 0.000 1.195 103 A CA 2.118 54.127 52.037 -0.048 0.000 0.616 103 A CB -0.521 18.464 19.000 -0.025 0.000 0.832 103 A HN 0.625 nan 8.150 nan 0.000 0.443 104 T N -4.023 110.381 114.554 -0.251 0.000 2.924 104 T HA 0.695 5.046 4.350 0.001 0.000 0.291 104 T C -0.711 173.727 174.700 -0.436 0.000 1.045 104 T CA -0.700 61.285 62.100 -0.191 0.000 1.015 104 T CB 1.499 70.326 68.868 -0.069 0.000 1.103 104 T HN 0.102 nan 8.240 nan 0.000 0.496 105 F N -0.189 119.776 119.950 0.026 0.000 2.577 105 F HA 0.672 5.200 4.527 0.001 0.000 0.318 105 F C 0.318 176.196 175.800 0.131 0.000 1.065 105 F CA -0.781 57.262 58.000 0.071 0.000 0.929 105 F CB 2.938 41.964 39.000 0.043 0.000 1.237 105 F HN 0.617 nan 8.300 nan 0.000 0.468 106 T N 1.409 116.170 114.554 0.345 0.000 2.879 106 T HA 0.346 4.696 4.350 0.001 0.000 0.290 106 T C -0.686 174.045 174.700 0.052 0.000 0.993 106 T CA -0.749 61.450 62.100 0.164 0.000 0.975 106 T CB 1.588 70.457 68.868 0.003 0.000 0.981 106 T HN 0.527 nan 8.240 nan 0.000 0.439 107 R N 3.137 123.517 120.500 -0.200 0.000 2.347 107 R HA 0.340 4.680 4.340 0.001 0.000 0.304 107 R C 0.977 177.095 176.300 -0.302 0.000 1.072 107 R CA -0.045 55.631 56.100 -0.707 0.000 0.980 107 R CB 0.050 29.892 30.300 -0.763 0.000 0.986 107 R HN 0.807 nan 8.270 nan 0.000 0.448 108 I N -0.135 120.296 120.570 -0.232 0.000 4.323 108 I HA 0.354 4.525 4.170 0.001 0.000 0.328 108 I C 0.012 176.097 176.117 -0.053 0.000 1.310 108 I CA -0.488 60.753 61.300 -0.099 0.000 1.186 108 I CB 0.324 38.292 38.000 -0.052 0.000 1.130 108 I HN 0.326 nan 8.210 nan 0.000 0.411 109 R N 0.000 120.468 120.500 -0.053 0.000 2.786 109 R HA 0.000 4.340 4.340 0.001 0.000 0.208 109 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 109 R CB 0.000 30.331 30.300 0.051 0.000 0.687 109 R HN 0.000 nan 8.270 nan 0.000 0.535