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 1ban_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYAS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.044 176.094 -0.083 0.000 1.182 3 V CA 0.000 62.243 62.300 -0.096 0.000 1.235 3 V CB 0.000 31.754 31.823 -0.114 0.000 1.184 4 I N 7.463 127.974 120.570 -0.098 0.000 2.243 4 I HA 0.323 4.493 4.170 0.000 0.000 0.297 4 I C 0.754 176.848 176.117 -0.038 0.000 1.161 4 I CA 0.148 61.406 61.300 -0.070 0.000 1.298 4 I CB 0.305 38.222 38.000 -0.137 0.000 1.475 4 I HN 0.770 nan 8.210 nan 0.000 0.561 5 N N 3.191 121.870 118.700 -0.035 0.000 2.167 5 N HA 0.010 4.750 4.740 0.000 0.000 0.234 5 N C -0.013 175.463 175.510 -0.056 0.000 1.312 5 N CA -0.351 52.684 53.050 -0.025 0.000 0.861 5 N CB 0.330 38.755 38.487 -0.103 0.000 1.217 5 N HN 0.387 nan 8.380 nan 0.000 0.504 6 T N -2.504 112.031 114.554 -0.031 0.000 2.902 6 T HA 0.431 4.782 4.350 0.000 0.000 0.283 6 T C 0.990 175.690 174.700 0.001 0.000 1.009 6 T CA -0.602 61.474 62.100 -0.040 0.000 1.051 6 T CB 0.672 69.556 68.868 0.027 0.000 0.999 6 T HN -0.124 nan 8.240 nan 0.000 0.474 7 F N 0.990 120.973 119.950 0.056 0.000 2.085 7 F HA -0.173 4.354 4.527 0.001 0.000 0.299 7 F C 2.360 178.195 175.800 0.059 0.000 1.096 7 F CA 1.911 59.946 58.000 0.058 0.000 1.227 7 F CB -0.468 38.558 39.000 0.044 0.000 0.983 7 F HN 0.663 nan 8.300 nan 0.000 0.482 8 D N -0.728 119.820 120.400 0.246 0.000 2.162 8 D HA -0.055 4.585 4.640 0.000 0.000 0.203 8 D C 2.491 178.870 176.300 0.132 0.000 0.967 8 D CA 1.301 55.397 54.000 0.160 0.000 0.840 8 D CB -0.617 40.255 40.800 0.120 0.000 0.972 8 D HN 0.370 nan 8.370 nan 0.000 0.482 9 G N 1.182 110.052 108.800 0.118 0.000 2.421 9 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 9 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 9 G C 1.887 176.873 174.900 0.143 0.000 1.171 9 G CA 0.643 45.811 45.100 0.114 0.000 0.775 9 G HN 0.175 nan 8.290 nan 0.000 0.543 10 V N 1.644 121.623 119.914 0.108 0.000 2.295 10 V HA -0.111 4.009 4.120 0.000 0.000 0.246 10 V C 3.332 179.500 176.094 0.124 0.000 1.049 10 V CA 2.057 64.407 62.300 0.083 0.000 1.024 10 V CB -1.037 30.798 31.823 0.020 0.000 0.648 10 V HN 0.472 nan 8.190 nan 0.000 0.447 11 A N -0.020 122.888 122.820 0.147 0.000 1.877 11 A HA -0.264 4.057 4.320 0.000 0.000 0.216 11 A C 2.026 179.680 177.584 0.117 0.000 1.186 11 A CA 2.084 54.210 52.037 0.149 0.000 0.620 11 A CB -0.733 18.369 19.000 0.170 0.000 0.822 11 A HN 0.525 nan 8.150 nan 0.000 0.443 12 D N -1.843 118.627 120.400 0.117 0.000 2.149 12 D HA -0.153 4.487 4.640 0.000 0.000 0.198 12 D C 1.645 177.982 176.300 0.060 0.000 0.990 12 D CA 1.353 55.396 54.000 0.072 0.000 0.839 12 D CB -0.362 40.479 40.800 0.069 0.000 0.948 12 D HN 0.595 nan 8.370 nan 0.000 0.460 13 Y N 1.165 121.490 120.300 0.041 0.000 2.114 13 Y HA -0.136 4.415 4.550 0.001 0.000 0.284 13 Y C 2.374 178.299 175.900 0.042 0.000 1.143 13 Y CA 1.224 59.392 58.100 0.112 0.000 1.135 13 Y CB -0.418 38.085 38.460 0.072 0.000 0.980 13 Y HN -0.098 nan 8.280 nan 0.000 0.499 14 L N -0.455 120.880 121.223 0.186 0.000 2.043 14 L HA -0.360 3.980 4.340 0.000 0.000 0.212 14 L C 2.869 179.612 176.870 -0.211 0.000 1.075 14 L CA 1.918 56.759 54.840 0.001 0.000 0.752 14 L CB -1.041 41.000 42.059 -0.031 0.000 0.891 14 L HN 0.485 nan 8.230 nan 0.000 0.432 15 Q N -0.921 118.777 119.800 -0.169 0.000 1.994 15 Q HA -0.167 4.173 4.340 0.000 0.000 0.198 15 Q C 2.182 177.853 176.000 -0.548 0.000 0.976 15 Q CA 2.172 57.803 55.803 -0.285 0.000 0.828 15 Q CB -1.708 26.954 28.738 -0.127 0.000 0.894 15 Q HN 0.621 nan 8.270 nan 0.000 0.432 16 T N -1.449 112.810 114.554 -0.491 0.000 2.951 16 T HA 0.062 4.412 4.350 0.000 0.000 0.268 16 T C 1.691 175.802 174.700 -0.982 0.000 1.073 16 T CA 1.422 63.079 62.100 -0.738 0.000 1.134 16 T CB -0.258 68.176 68.868 -0.723 0.000 0.884 16 T HN 0.568 nan 8.240 nan 0.000 0.479 17 Y N -0.861 119.066 120.300 -0.621 0.000 2.458 17 Y HA 0.237 4.788 4.550 0.001 0.000 0.254 17 Y C 0.991 176.686 175.900 -0.342 0.000 1.120 17 Y CA -0.464 57.338 58.100 -0.497 0.000 1.282 17 Y CB 0.514 38.628 38.460 -0.576 0.000 1.109 17 Y HN 0.395 nan 8.280 nan 0.000 0.526 18 H N 0.226 119.084 119.070 -0.352 0.000 3.047 18 H HA -0.181 4.375 4.556 0.000 0.000 0.263 18 H C -0.043 175.212 175.328 -0.123 0.000 1.168 18 H CA 0.982 56.702 56.048 -0.547 0.000 1.152 18 H CB -1.470 28.063 29.762 -0.382 0.000 1.278 18 H HN 0.500 nan 8.280 nan 0.000 0.339 19 K N -0.835 119.641 120.400 0.126 0.000 2.533 19 K HA 0.566 4.886 4.320 0.000 0.000 0.272 19 K C -0.552 176.168 176.600 0.200 0.000 0.985 19 K CA -1.021 55.386 56.287 0.200 0.000 0.876 19 K CB 1.979 34.602 32.500 0.205 0.000 1.452 19 K HN 0.001 nan 8.250 nan 0.000 0.439 20 L N 1.684 122.956 121.223 0.082 0.000 2.417 20 L HA 0.307 4.647 4.340 0.000 0.000 0.268 20 L C -1.991 174.839 176.870 -0.068 0.000 1.158 20 L CA -1.928 52.867 54.840 -0.075 0.000 0.819 20 L CB 0.588 42.544 42.059 -0.172 0.000 1.112 20 L HN 0.543 nan 8.230 nan 0.000 0.458 21 P HA 0.098 nan 4.420 nan 0.000 0.272 21 P C 0.321 177.556 177.300 -0.108 0.000 1.240 21 P CA 0.050 62.771 63.100 -0.632 0.000 0.791 21 P CB 0.340 31.480 31.700 -0.934 0.000 0.978 22 D N 1.151 121.475 120.400 -0.126 0.000 2.190 22 D HA -0.207 4.433 4.640 0.000 0.000 0.200 22 D C 1.134 177.402 176.300 -0.055 0.000 0.992 22 D CA 1.556 55.522 54.000 -0.057 0.000 0.854 22 D CB -1.000 nan 40.800 nan 0.000 0.936 22 D HN 0.569 nan 8.370 nan 0.000 0.462 23 N N -0.963 117.668 118.700 -0.115 0.000 2.571 23 N HA -0.002 4.738 4.740 0.000 0.000 0.189 23 N C -0.510 174.805 175.510 -0.325 0.000 1.154 23 N CA 0.224 53.134 53.050 -0.234 0.000 0.907 23 N CB -0.264 38.021 38.487 -0.337 0.000 0.977 23 N HN 0.528 nan 8.380 nan 0.000 0.449 24 Y N 0.940 121.189 120.300 -0.085 0.000 2.419 24 Y HA 0.581 5.131 4.550 0.001 0.000 0.328 24 Y C 0.665 176.540 175.900 -0.043 0.000 1.162 24 Y CA -1.149 56.912 58.100 -0.065 0.000 1.174 24 Y CB 1.422 39.854 38.460 -0.046 0.000 1.228 24 Y HN -0.067 nan 8.280 nan 0.000 0.473 25 I N -1.752 118.889 120.570 0.119 0.000 3.006 25 I HA 0.660 4.831 4.170 0.000 0.000 0.306 25 I C -0.352 175.807 176.117 0.069 0.000 1.250 25 I CA -1.133 60.207 61.300 0.066 0.000 0.996 25 I CB 2.236 40.241 38.000 0.008 0.000 1.261 25 I HN 0.553 nan 8.210 nan 0.000 0.442 26 T N -0.098 114.500 114.554 0.072 0.000 2.849 26 T HA 0.383 4.734 4.350 0.000 0.000 0.284 26 T C 0.767 175.512 174.700 0.074 0.000 1.004 26 T CA -0.486 61.663 62.100 0.081 0.000 1.021 26 T CB 1.196 70.117 68.868 0.089 0.000 1.013 26 T HN 0.859 nan 8.240 nan 0.000 0.527 27 K N 0.902 121.368 120.400 0.111 0.000 2.211 27 K HA -0.078 4.242 4.320 0.000 0.000 0.203 27 K C 2.606 179.343 176.600 0.229 0.000 1.050 27 K CA 1.318 57.727 56.287 0.203 0.000 0.945 27 K CB -0.437 32.265 32.500 0.337 0.000 0.732 27 K HN 0.689 nan 8.250 nan 0.000 0.451 28 S N 1.703 117.493 115.700 0.150 0.000 2.368 28 S HA -0.170 4.300 4.470 0.000 0.000 0.224 28 S C 1.972 176.639 174.600 0.112 0.000 1.029 28 S CA 0.963 59.235 58.200 0.120 0.000 0.988 28 S CB -0.157 63.095 63.200 0.086 0.000 0.838 28 S HN 0.314 nan 8.310 nan 0.000 0.462 29 E N 1.381 121.639 120.200 0.097 0.000 2.038 29 E HA -0.140 4.210 4.350 0.000 0.000 0.195 29 E C 2.509 179.164 176.600 0.093 0.000 1.000 29 E CA 1.216 57.663 56.400 0.079 0.000 0.803 29 E CB -0.507 29.231 29.700 0.063 0.000 0.750 29 E HN 0.718 nan 8.360 nan 0.000 0.448 30 A N 1.116 124.004 122.820 0.114 0.000 1.865 30 A HA -0.302 4.018 4.320 0.000 0.000 0.217 30 A C 2.059 179.814 177.584 0.286 0.000 1.191 30 A CA 1.854 53.983 52.037 0.154 0.000 0.623 30 A CB -0.705 18.333 19.000 0.064 0.000 0.826 30 A HN 0.222 nan 8.150 nan 0.000 0.444 31 Q N -0.897 119.084 119.800 0.301 0.000 2.181 31 Q HA -0.109 4.232 4.340 0.000 0.000 0.205 31 Q C 2.330 178.398 176.000 0.113 0.000 0.980 31 Q CA 1.394 57.316 55.803 0.198 0.000 0.862 31 Q CB -0.384 28.432 28.738 0.130 0.000 0.905 31 Q HN 0.716 nan 8.270 nan 0.000 0.429 32 A N 0.473 123.354 122.820 0.101 0.000 1.969 32 A HA -0.099 4.221 4.320 0.000 0.000 0.218 32 A C 1.716 179.338 177.584 0.063 0.000 1.169 32 A CA 0.907 52.984 52.037 0.067 0.000 0.635 32 A CB -0.337 18.698 19.000 0.059 0.000 0.810 32 A HN 0.317 nan 8.150 nan 0.000 0.445 33 L N -1.057 120.214 121.223 0.081 0.000 2.627 33 L HA 0.231 4.571 4.340 0.000 0.000 0.232 33 L C 1.477 178.394 176.870 0.079 0.000 1.150 33 L CA 0.492 55.374 54.840 0.070 0.000 0.917 33 L CB -0.391 41.710 42.059 0.069 0.000 1.104 33 L HN 0.586 nan 8.230 nan 0.000 0.445 34 G N -1.143 107.709 108.800 0.087 0.000 2.159 34 G HA2 -0.295 3.666 3.960 0.000 0.000 0.227 34 G HA3 -0.295 3.666 3.960 0.000 0.000 0.227 34 G C -0.136 174.833 174.900 0.115 0.000 0.986 34 G CA -0.387 44.759 45.100 0.076 0.000 0.651 34 G HN 0.356 nan 8.290 nan 0.000 0.523 35 W N 1.585 122.878 121.300 -0.012 0.000 2.264 35 W HA 0.492 5.152 4.660 0.000 0.000 0.331 35 W C -0.091 176.418 176.519 -0.017 0.000 1.364 35 W CA -0.295 57.037 57.345 -0.021 0.000 1.253 35 W CB 0.731 30.176 29.460 -0.024 0.000 1.215 35 W HN 0.326 nan 8.180 nan 0.000 0.561 36 V N 8.963 128.503 119.914 -0.622 0.000 2.407 36 V HA 0.363 4.483 4.120 0.000 0.000 0.291 36 V C 1.000 176.563 176.094 -0.886 0.000 1.018 36 V CA -0.215 61.695 62.300 -0.650 0.000 0.842 36 V CB 0.535 32.195 31.823 -0.271 0.000 0.996 36 V HN 0.837 nan 8.190 nan 0.000 0.426 37 A N 3.521 125.687 122.820 -1.091 0.000 1.908 37 A HA -0.126 4.194 4.320 0.000 0.000 0.218 37 A C 2.250 179.784 177.584 -0.083 0.000 1.181 37 A CA 2.418 54.132 52.037 -0.538 0.000 0.627 37 A CB -0.433 18.287 19.000 -0.467 0.000 0.818 37 A HN 0.715 nan 8.150 nan 0.000 0.445 38 S N -0.855 114.810 115.700 -0.059 0.000 2.465 38 S HA -0.039 4.432 4.470 0.000 0.000 0.241 38 S C 2.067 176.773 174.600 0.176 0.000 1.000 38 S CA 1.757 60.032 58.200 0.125 0.000 0.964 38 S CB -0.216 63.003 63.200 0.032 0.000 0.763 38 S HN 0.853 nan 8.310 nan 0.000 0.512 39 K N 0.204 120.582 120.400 -0.037 0.000 2.354 39 K HA 0.483 4.803 4.320 0.000 0.000 0.194 39 K C 1.159 177.555 176.600 -0.339 0.000 1.045 39 K CA 0.693 56.935 56.287 -0.074 0.000 1.026 39 K CB -0.895 31.574 32.500 -0.052 0.000 0.866 39 K HN 0.562 nan 8.250 nan 0.000 0.530 40 G N 2.675 111.106 108.800 -0.616 0.000 2.323 40 G HA2 -0.282 3.679 3.960 0.000 0.000 0.292 40 G HA3 -0.282 3.679 3.960 0.000 0.000 0.292 40 G C 0.325 175.091 174.900 -0.223 0.000 1.040 40 G CA 0.522 45.133 45.100 -0.815 0.000 0.942 40 G HN 0.884 nan 8.290 nan 0.000 0.506 41 N N -0.504 118.210 118.700 0.025 0.000 2.235 41 N HA 0.188 4.929 4.740 0.000 0.000 0.209 41 N C 1.727 177.340 175.510 0.171 0.000 1.122 41 N CA 0.254 53.358 53.050 0.091 0.000 0.845 41 N CB 0.084 38.613 38.487 0.069 0.000 1.004 41 N HN 0.428 nan 8.380 nan 0.000 0.499 42 L N 0.934 122.263 121.223 0.176 0.000 2.043 42 L HA -0.088 4.252 4.340 0.000 0.000 0.212 42 L C 2.236 179.118 176.870 0.019 0.000 1.075 42 L CA 1.935 56.765 54.840 -0.015 0.000 0.752 42 L CB -0.873 40.971 42.059 -0.358 0.000 0.891 42 L HN 0.306 nan 8.230 nan 0.000 0.432 43 A N -1.220 121.634 122.820 0.057 0.000 2.019 43 A HA -0.191 4.129 4.320 0.000 0.000 0.219 43 A C 1.869 179.455 177.584 0.004 0.000 1.164 43 A CA 1.782 53.827 52.037 0.013 0.000 0.644 43 A CB -0.664 18.318 19.000 -0.029 0.000 0.805 43 A HN 0.546 nan 8.150 nan 0.000 0.449 44 D N -0.510 119.904 120.400 0.023 0.000 2.120 44 D HA -0.080 4.560 4.640 0.000 0.000 0.202 44 D C 2.136 178.451 176.300 0.025 0.000 0.972 44 D CA 1.843 55.855 54.000 0.021 0.000 0.837 44 D CB -0.429 40.388 40.800 0.028 0.000 0.989 44 D HN 0.468 nan 8.370 nan 0.000 0.469 45 V N -2.023 117.917 119.914 0.043 0.000 3.052 45 V HA 0.450 4.570 4.120 0.000 0.000 0.254 45 V C 0.875 176.985 176.094 0.026 0.000 1.100 45 V CA 0.927 63.256 62.300 0.047 0.000 1.112 45 V CB -0.199 31.678 31.823 0.090 0.000 0.738 45 V HN 0.094 nan 8.190 nan 0.000 0.469 46 A N 0.619 123.443 122.820 0.007 0.000 3.409 46 A HA 0.710 5.030 4.320 0.000 0.000 0.282 46 A C -2.823 174.742 177.584 -0.033 0.000 1.064 46 A CA -1.163 50.862 52.037 -0.019 0.000 0.889 46 A CB 0.041 19.018 19.000 -0.040 0.000 1.251 46 A HN 0.386 nan 8.150 nan 0.000 0.538 47 P HA 0.195 nan 4.420 nan 0.000 0.261 47 P C 1.240 178.507 177.300 -0.056 0.000 1.173 47 P CA 2.359 65.437 63.100 -0.037 0.000 0.760 47 P CB 0.629 32.310 31.700 -0.031 0.000 0.783 48 G N 1.245 110.004 108.800 -0.069 0.000 2.203 48 G HA2 -0.241 3.719 3.960 0.000 0.000 0.263 48 G HA3 -0.241 3.719 3.960 0.000 0.000 0.263 48 G C 0.063 174.893 174.900 -0.117 0.000 1.012 48 G CA 0.130 45.174 45.100 -0.093 0.000 0.749 48 G HN 0.474 nan 8.290 nan 0.000 0.512 49 K N -0.125 120.209 120.400 -0.110 0.000 2.281 49 K HA 0.814 5.134 4.320 0.000 0.000 0.242 49 K C -0.119 176.392 176.600 -0.149 0.000 0.971 49 K CA -0.463 55.720 56.287 -0.174 0.000 0.834 49 K CB 2.062 34.468 32.500 -0.156 0.000 1.181 49 K HN 0.243 nan 8.250 nan 0.000 0.435 50 S N 0.358 115.863 115.700 -0.325 0.000 2.627 50 S HA 0.564 5.035 4.470 0.000 0.000 0.283 50 S C -0.002 174.425 174.600 -0.287 0.000 1.127 50 S CA -0.850 57.125 58.200 -0.376 0.000 0.863 50 S CB 1.290 64.233 63.200 -0.427 0.000 1.121 50 S HN 0.420 nan 8.310 nan 0.000 0.479 51 I N 1.675 122.090 120.570 -0.258 0.000 2.441 51 I HA 0.610 4.781 4.170 0.000 0.000 0.287 51 I C 0.728 176.987 176.117 0.237 0.000 1.049 51 I CA 0.523 61.777 61.300 -0.077 0.000 1.381 51 I CB 0.937 38.784 38.000 -0.255 0.000 1.409 51 I HN 0.857 nan 8.210 nan 0.000 0.523 52 G N 2.652 111.627 108.800 0.291 0.000 2.616 52 G HA2 0.503 4.463 3.960 0.000 0.000 0.294 52 G HA3 0.503 4.463 3.960 0.000 0.000 0.294 52 G C -0.054 174.929 174.900 0.139 0.000 1.489 52 G CA 0.019 45.231 45.100 0.186 0.000 0.836 52 G HN 0.901 nan 8.290 nan 0.000 0.527 53 G N 0.022 108.915 108.800 0.155 0.000 2.192 53 G HA2 -0.176 3.784 3.960 0.000 0.000 0.193 53 G HA3 -0.176 3.784 3.960 0.000 0.000 0.193 53 G C -0.106 174.874 174.900 0.133 0.000 0.999 53 G CA 0.263 45.476 45.100 0.188 0.000 0.659 53 G HN 0.786 nan 8.290 nan 0.000 0.503 54 D N 0.630 121.102 120.400 0.121 0.000 2.339 54 D HA 0.355 4.996 4.640 0.000 0.000 0.245 54 D C 0.958 177.311 176.300 0.088 0.000 1.115 54 D CA -0.102 53.958 54.000 0.101 0.000 0.917 54 D CB 1.204 42.072 40.800 0.112 0.000 1.192 54 D HN 0.184 nan 8.370 nan 0.000 0.428 55 I N 1.821 122.430 120.570 0.064 0.000 2.533 55 I HA -0.003 4.167 4.170 0.000 0.000 0.284 55 I C 0.071 176.251 176.117 0.106 0.000 1.109 55 I CA -0.130 61.198 61.300 0.047 0.000 1.412 55 I CB 0.220 38.223 38.000 0.006 0.000 1.396 55 I HN 0.183 nan 8.210 nan 0.000 0.543 56 F N 6.309 126.244 119.950 -0.025 0.000 2.415 56 F HA 0.184 4.711 4.527 0.000 0.000 0.348 56 F C 1.347 177.125 175.800 -0.037 0.000 1.119 56 F CA -0.572 57.405 58.000 -0.037 0.000 1.069 56 F CB 1.434 40.424 39.000 -0.016 0.000 1.124 56 F HN 0.547 nan 8.300 nan 0.000 0.472 57 S N 3.126 118.421 115.700 -0.676 0.000 2.474 57 S HA -0.141 4.329 4.470 0.000 0.000 0.235 57 S C 1.013 175.281 174.600 -0.552 0.000 0.997 57 S CA 0.886 58.788 58.200 -0.498 0.000 0.949 57 S CB -0.741 62.215 63.200 -0.407 0.000 0.766 57 S HN 0.887 nan 8.310 nan 0.000 0.517 58 N N 1.603 119.712 118.700 -0.985 0.000 2.716 58 N HA -0.228 4.512 4.740 0.000 0.000 0.250 58 N C 0.782 176.121 175.510 -0.285 0.000 1.033 58 N CA 0.823 53.573 53.050 -0.501 0.000 0.727 58 N CB -1.363 36.991 38.487 -0.221 0.000 0.950 58 N HN 0.625 nan 8.380 nan 0.000 0.541 59 R N -0.308 119.999 120.500 -0.321 0.000 2.112 59 R HA -0.215 4.125 4.340 0.000 0.000 0.242 59 R C 1.502 177.737 176.300 -0.108 0.000 1.137 59 R CA 2.356 58.343 56.100 -0.188 0.000 0.944 59 R CB -0.326 29.868 30.300 -0.177 0.000 0.857 59 R HN 0.600 nan 8.270 nan 0.000 0.435 60 E N -0.290 119.863 120.200 -0.078 0.000 2.368 60 E HA 0.163 4.513 4.350 0.000 0.000 0.188 60 E C 0.834 177.423 176.600 -0.019 0.000 1.061 60 E CA 0.514 56.902 56.400 -0.020 0.000 0.933 60 E CB -0.526 29.194 29.700 0.033 0.000 1.091 60 E HN 0.611 nan 8.360 nan 0.000 0.458 61 G N 1.167 109.934 108.800 -0.056 0.000 2.380 61 G HA2 -0.404 3.556 3.960 0.000 0.000 0.298 61 G HA3 -0.404 3.556 3.960 0.000 0.000 0.298 61 G C 1.256 176.115 174.900 -0.068 0.000 0.989 61 G CA 1.059 46.122 45.100 -0.062 0.000 0.836 61 G HN 0.594 nan 8.290 nan 0.000 0.511 62 K N -1.176 119.187 120.400 -0.063 0.000 2.211 62 K HA 0.133 4.453 4.320 0.000 0.000 0.203 62 K C 1.244 177.707 176.600 -0.228 0.000 1.050 62 K CA 0.491 56.755 56.287 -0.037 0.000 0.945 62 K CB 0.214 32.821 32.500 0.178 0.000 0.732 62 K HN 0.437 nan 8.250 nan 0.000 0.451 63 L N 2.391 123.338 121.223 -0.460 0.000 2.307 63 L HA 0.249 4.589 4.340 0.000 0.000 0.282 63 L C -2.305 174.357 176.870 -0.347 0.000 1.051 63 L CA -2.564 51.824 54.840 -0.754 0.000 0.804 63 L CB 0.942 42.131 42.059 -1.451 0.000 1.197 63 L HN -0.224 nan 8.230 nan 0.000 0.431 64 P HA -0.077 nan 4.420 nan 0.000 0.255 64 P C -0.115 177.312 177.300 0.211 0.000 1.161 64 P CA 0.278 63.423 63.100 0.074 0.000 0.768 64 P CB 0.268 32.084 31.700 0.194 0.000 0.746 65 G N 2.817 111.678 108.800 0.103 0.000 2.451 65 G HA2 0.631 4.592 3.960 0.000 0.000 0.303 65 G HA3 0.631 4.592 3.960 0.000 0.000 0.303 65 G C -0.880 174.050 174.900 0.052 0.000 1.166 65 G CA -0.338 44.818 45.100 0.093 0.000 0.884 65 G HN 0.522 nan 8.290 nan 0.000 0.514 66 K N -0.490 119.921 120.400 0.019 0.000 2.636 66 K HA 0.303 4.623 4.320 0.000 0.000 0.268 66 K C -0.620 175.955 176.600 -0.041 0.000 0.958 66 K CA -0.608 55.669 56.287 -0.017 0.000 0.875 66 K CB 1.139 33.619 32.500 -0.034 0.000 1.382 66 K HN 0.746 nan 8.250 nan 0.000 0.405 67 S N 1.474 117.151 115.700 -0.039 0.000 2.499 67 S HA 0.595 5.065 4.470 0.000 0.000 0.275 67 S C 0.915 175.475 174.600 -0.065 0.000 1.257 67 S CA 0.586 58.757 58.200 -0.047 0.000 1.050 67 S CB 1.051 64.230 63.200 -0.035 0.000 0.937 67 S HN 1.243 nan 8.310 nan 0.000 0.490 68 G N 2.394 111.145 108.800 -0.082 0.000 2.231 68 G HA2 -0.228 3.732 3.960 0.000 0.000 0.206 68 G HA3 -0.228 3.732 3.960 0.000 0.000 0.206 68 G C 0.065 174.872 174.900 -0.155 0.000 0.996 68 G CA -0.229 44.810 45.100 -0.102 0.000 0.645 68 G HN 0.907 nan 8.290 nan 0.000 0.498 69 R N 1.232 121.621 120.500 -0.184 0.000 2.216 69 R HA 0.564 4.904 4.340 0.000 0.000 0.332 69 R C -0.530 175.584 176.300 -0.311 0.000 1.056 69 R CA 0.607 56.531 56.100 -0.294 0.000 0.901 69 R CB 0.648 30.780 30.300 -0.280 0.000 1.039 69 R HN 0.101 nan 8.270 nan 0.000 0.456 70 T N 4.083 118.397 114.554 -0.401 0.000 2.824 70 T HA 0.385 4.735 4.350 0.000 0.000 0.282 70 T C -1.233 173.225 174.700 -0.402 0.000 0.993 70 T CA -0.503 61.422 62.100 -0.291 0.000 0.967 70 T CB 0.425 69.170 68.868 -0.205 0.000 0.960 70 T HN 0.547 nan 8.240 nan 0.000 0.441 71 W N 3.847 125.047 121.300 -0.166 0.000 2.376 71 W HA 0.673 5.333 4.660 0.000 0.000 0.322 71 W C 0.689 177.082 176.519 -0.210 0.000 1.160 71 W CA -0.782 56.459 57.345 -0.173 0.000 1.218 71 W CB 1.041 30.475 29.460 -0.043 0.000 1.205 71 W HN 0.447 nan 8.180 nan 0.000 0.559 72 R N 1.651 122.051 120.500 -0.167 0.000 2.744 72 R HA 0.351 4.691 4.340 0.000 0.000 0.279 72 R C -0.701 175.410 176.300 -0.315 0.000 0.977 72 R CA -1.128 54.742 56.100 -0.383 0.000 0.906 72 R CB 2.361 32.220 30.300 -0.734 0.000 1.197 72 R HN 0.562 nan 8.270 nan 0.000 0.463 73 E N 1.194 121.387 120.200 -0.011 0.000 2.235 73 E HA 0.823 5.174 4.350 0.000 0.000 0.265 73 E C -1.299 175.427 176.600 0.209 0.000 0.940 73 E CA -1.226 55.260 56.400 0.143 0.000 0.819 73 E CB 2.173 32.002 29.700 0.216 0.000 1.206 73 E HN 0.571 nan 8.360 nan 0.000 0.409 74 A N 2.074 125.007 122.820 0.189 0.000 2.555 74 A HA 0.353 4.674 4.320 0.000 0.000 0.297 74 A C -1.699 175.949 177.584 0.107 0.000 1.060 74 A CA -0.959 51.137 52.037 0.098 0.000 0.710 74 A CB 1.400 20.320 19.000 -0.133 0.000 1.282 74 A HN 0.646 nan 8.150 nan 0.000 0.399 75 D N 1.397 121.896 120.400 0.165 0.000 2.424 75 D HA 0.465 5.105 4.640 0.000 0.000 0.244 75 D C 0.185 176.518 176.300 0.055 0.000 1.134 75 D CA 0.662 54.707 54.000 0.074 0.000 0.881 75 D CB 0.546 41.347 40.800 0.001 0.000 1.191 75 D HN 0.349 nan 8.370 nan 0.000 0.445 76 I N 2.236 122.734 120.570 -0.121 0.000 2.693 76 I HA 0.214 4.385 4.170 0.000 0.000 0.303 76 I C 0.415 176.418 176.117 -0.189 0.000 1.025 76 I CA -0.681 60.449 61.300 -0.282 0.000 1.086 76 I CB 1.565 39.029 38.000 -0.893 0.000 1.268 76 I HN 0.388 nan 8.210 nan 0.000 0.440 77 N N 2.196 120.798 118.700 -0.163 0.000 2.708 77 N HA -0.291 4.449 4.740 0.000 0.000 0.249 77 N C -0.675 174.822 175.510 -0.021 0.000 1.097 77 N CA 0.752 53.748 53.050 -0.090 0.000 0.710 77 N CB -1.620 36.818 38.487 -0.081 0.000 1.032 77 N HN 0.580 nan 8.380 nan 0.000 0.551 78 Y N 0.846 121.069 120.300 -0.129 0.000 2.304 78 Y HA 0.426 4.976 4.550 0.000 0.000 0.328 78 Y C 1.789 177.616 175.900 -0.123 0.000 1.123 78 Y CA 0.813 58.843 58.100 -0.117 0.000 1.218 78 Y CB 0.882 39.259 38.460 -0.138 0.000 1.207 78 Y HN 0.183 nan 8.280 nan 0.000 0.495 79 T N -0.521 113.522 114.554 -0.851 0.000 3.280 79 T HA 0.349 4.699 4.350 0.000 0.000 0.256 79 T C 0.179 174.299 174.700 -0.966 0.000 0.995 79 T CA 0.515 62.207 62.100 -0.681 0.000 1.144 79 T CB -0.360 68.308 68.868 -0.333 0.000 1.140 79 T HN 0.618 nan 8.240 nan 0.000 0.423 80 S N -0.555 114.582 115.700 -0.938 0.000 2.752 80 S HA 0.727 5.197 4.470 0.000 0.000 0.284 80 S C 0.481 174.917 174.600 -0.274 0.000 1.189 80 S CA -0.135 57.743 58.200 -0.537 0.000 0.835 80 S CB 1.084 64.142 63.200 -0.238 0.000 1.192 80 S HN 1.757 nan 8.310 nan 0.000 0.506 81 G N 0.273 109.059 108.800 -0.023 0.000 2.553 81 G HA2 -0.085 3.875 3.960 0.000 0.000 0.242 81 G HA3 -0.085 3.875 3.960 0.000 0.000 0.242 81 G C -0.657 174.343 174.900 0.166 0.000 1.277 81 G CA -0.205 44.941 45.100 0.078 0.000 0.910 81 G HN 1.041 nan 8.290 nan 0.000 0.576 82 F N 1.886 121.985 119.950 0.249 0.000 2.471 82 F HA 0.498 5.025 4.527 0.000 0.000 0.353 82 F C 1.801 177.775 175.800 0.291 0.000 1.113 82 F CA 0.088 58.239 58.000 0.250 0.000 1.262 82 F CB 0.651 39.757 39.000 0.177 0.000 1.146 82 F HN 0.470 nan 8.300 nan 0.000 0.578 83 R N 1.904 122.619 120.500 0.358 0.000 2.738 83 R HA 0.067 4.407 4.340 0.000 0.000 0.268 83 R C 0.262 176.696 176.300 0.223 0.000 1.062 83 R CA -0.388 55.817 56.100 0.175 0.000 1.158 83 R CB 0.284 30.602 30.300 0.030 0.000 1.046 83 R HN 0.730 nan 8.270 nan 0.000 0.493 84 N N -0.833 117.951 118.700 0.140 0.000 2.547 84 N HA 0.016 4.756 4.740 0.000 0.000 0.301 84 N C 0.291 175.716 175.510 -0.142 0.000 1.328 84 N CA -0.288 52.798 53.050 0.059 0.000 0.932 84 N CB 0.090 38.610 38.487 0.056 0.000 1.104 84 N HN 0.451 nan 8.380 nan 0.000 0.548 85 S N -3.148 112.409 115.700 -0.238 0.000 2.539 85 S HA 0.197 4.667 4.470 0.000 0.000 0.221 85 S C -0.737 173.612 174.600 -0.418 0.000 0.987 85 S CA -0.557 57.298 58.200 -0.576 0.000 0.929 85 S CB -0.449 62.605 63.200 -0.243 0.000 0.832 85 S HN 0.440 nan 8.310 nan 0.000 0.492 86 D N 2.938 123.206 120.400 -0.220 0.000 2.295 86 D HA 0.505 5.146 4.640 0.000 0.000 0.248 86 D C 0.163 176.380 176.300 -0.138 0.000 1.154 86 D CA 0.045 53.990 54.000 -0.092 0.000 0.857 86 D CB 0.667 41.430 40.800 -0.062 0.000 1.117 86 D HN 0.148 nan 8.370 nan 0.000 0.468 87 R N 1.596 122.073 120.500 -0.038 0.000 2.739 87 R HA 0.566 4.907 4.340 0.000 0.000 0.271 87 R C -0.799 175.633 176.300 0.220 0.000 1.010 87 R CA -0.813 55.280 56.100 -0.011 0.000 0.897 87 R CB 2.074 32.272 30.300 -0.169 0.000 1.236 87 R HN 0.434 nan 8.270 nan 0.000 0.466 88 I N 1.752 122.448 120.570 0.210 0.000 2.530 88 I HA 0.416 4.587 4.170 0.000 0.000 0.297 88 I C -1.087 175.225 176.117 0.325 0.000 1.011 88 I CA -0.987 60.522 61.300 0.347 0.000 1.107 88 I CB 1.363 39.555 38.000 0.321 0.000 1.285 88 I HN 0.215 nan 8.210 nan 0.000 0.436 89 L N 8.106 129.547 121.223 0.363 0.000 2.372 89 L HA 0.434 4.775 4.340 0.000 0.000 0.274 89 L C -1.311 175.927 176.870 0.614 0.000 0.988 89 L CA -0.648 54.370 54.840 0.296 0.000 0.833 89 L CB 1.360 43.390 42.059 -0.049 0.000 1.236 89 L HN 0.565 nan 8.230 nan 0.000 0.410 90 Y N 1.588 122.188 120.300 0.500 0.000 2.462 90 Y HA 0.889 5.439 4.550 0.000 0.000 0.346 90 Y C -0.369 175.577 175.900 0.078 0.000 0.976 90 Y CA -1.210 57.131 58.100 0.402 0.000 1.044 90 Y CB 1.396 40.062 38.460 0.344 0.000 1.230 90 Y HN 0.565 nan 8.280 nan 0.000 0.455 91 A N 1.452 124.012 122.820 -0.434 0.000 2.281 91 A HA 0.536 4.856 4.320 0.000 0.000 0.329 91 A C 0.871 177.878 177.584 -0.963 0.000 1.122 91 A CA -0.313 51.082 52.037 -1.070 0.000 0.850 91 A CB 0.559 18.470 19.000 -1.816 0.000 1.207 91 A HN 1.125 nan 8.150 nan 0.000 0.495 92 S N 0.109 115.245 115.700 -0.939 0.000 2.474 92 S HA -0.133 4.337 4.470 0.000 0.000 0.235 92 S C 0.697 174.599 174.600 -1.163 0.000 0.997 92 S CA 1.371 58.970 58.200 -1.000 0.000 0.949 92 S CB -0.307 62.543 63.200 -0.583 0.000 0.766 92 S HN 0.808 nan 8.310 nan 0.000 0.517 93 D N -0.663 119.231 120.400 -0.843 0.000 2.369 93 D HA -0.012 4.629 4.640 0.000 0.000 0.211 93 D C -0.248 175.920 176.300 -0.220 0.000 1.077 93 D CA -0.501 53.216 54.000 -0.471 0.000 0.842 93 D CB -1.070 39.577 40.800 -0.255 0.000 0.947 93 D HN 0.634 nan 8.370 nan 0.000 0.509 94 W N 0.694 121.942 121.300 -0.088 0.000 4.754 94 W HA -0.190 4.470 4.660 0.000 0.000 0.389 94 W C -0.680 175.892 176.519 0.088 0.000 1.497 94 W CA -0.494 56.867 57.345 0.028 0.000 0.851 94 W CB -2.286 27.204 29.460 0.051 0.000 2.661 94 W HN 0.004 nan 8.180 nan 0.000 1.339 95 L N 1.600 122.945 121.223 0.204 0.000 2.275 95 L HA 0.627 4.967 4.340 0.000 0.000 0.288 95 L C 0.660 177.864 176.870 0.557 0.000 1.046 95 L CA -0.895 54.155 54.840 0.351 0.000 0.805 95 L CB 0.610 42.902 42.059 0.389 0.000 1.193 95 L HN -0.024 nan 8.230 nan 0.000 0.426 96 I N 2.811 123.668 120.570 0.477 0.000 2.433 96 I HA 0.408 4.578 4.170 0.000 0.000 0.292 96 I C -0.892 175.426 176.117 0.336 0.000 1.001 96 I CA -0.505 61.102 61.300 0.511 0.000 1.119 96 I CB 1.599 39.825 38.000 0.377 0.000 1.289 96 I HN 0.340 nan 8.210 nan 0.000 0.438 97 Y N 3.990 124.454 120.300 0.274 0.000 2.562 97 Y HA 0.604 5.154 4.550 0.000 0.000 0.343 97 Y C -0.152 175.859 175.900 0.186 0.000 1.025 97 Y CA -0.930 57.262 58.100 0.154 0.000 1.082 97 Y CB 2.069 40.529 38.460 0.000 0.000 1.264 97 Y HN 0.465 nan 8.280 nan 0.000 0.478 98 K N -0.295 120.264 120.400 0.264 0.000 2.395 98 K HA 0.837 5.157 4.320 0.000 0.000 0.247 98 K C -1.351 175.331 176.600 0.136 0.000 0.973 98 K CA -0.613 55.768 56.287 0.157 0.000 0.828 98 K CB 2.420 34.748 32.500 -0.286 0.000 1.272 98 K HN 0.594 nan 8.250 nan 0.000 0.439 99 T N 0.087 114.688 114.554 0.077 0.000 2.923 99 T HA 0.390 4.740 4.350 0.000 0.000 0.311 99 T C -0.473 174.195 174.700 -0.053 0.000 1.183 99 T CA -0.227 61.786 62.100 -0.144 0.000 1.020 99 T CB 1.491 70.105 68.868 -0.424 0.000 1.165 99 T HN 0.846 nan 8.240 nan 0.000 0.482 100 T N -0.532 113.949 114.554 -0.122 0.000 3.192 100 T HA 0.261 4.612 4.350 0.000 0.000 0.295 100 T C -0.041 174.595 174.700 -0.107 0.000 0.947 100 T CA 0.076 62.142 62.100 -0.056 0.000 0.916 100 T CB -0.072 68.789 68.868 -0.012 0.000 1.169 100 T HN 0.609 nan 8.240 nan 0.000 0.540 101 D N -0.283 120.020 120.400 -0.161 0.000 2.740 101 D HA 0.179 4.820 4.640 0.000 0.000 0.301 101 D C -0.100 176.181 176.300 -0.033 0.000 1.408 101 D CA -0.687 53.259 54.000 -0.090 0.000 0.808 101 D CB -1.221 39.526 40.800 -0.089 0.000 1.128 101 D HN 0.489 nan 8.370 nan 0.000 0.465 102 H N 0.105 119.035 119.070 -0.233 0.000 2.765 102 H HA -0.262 4.294 4.556 0.000 0.000 0.332 102 H C -0.408 174.831 175.328 -0.148 0.000 1.180 102 H CA 0.519 56.409 56.048 -0.262 0.000 1.142 102 H CB -1.596 28.154 29.762 -0.019 0.000 1.576 102 H HN 0.283 nan 8.280 nan 0.000 0.420 103 Y N -3.110 117.163 120.300 -0.046 0.000 4.851 103 Y HA -0.455 4.095 4.550 0.000 0.000 0.235 103 Y C 1.798 177.522 175.900 -0.293 0.000 0.998 103 Y CA 1.448 59.468 58.100 -0.132 0.000 1.980 103 Y CB -1.950 36.683 38.460 0.287 0.000 1.561 103 Y HN 0.626 nan 8.280 nan 0.000 0.585 104 Q N -0.184 119.502 119.800 -0.190 0.000 1.994 104 Q HA 0.020 4.361 4.340 0.000 0.000 0.198 104 Q C 0.586 176.406 176.000 -0.300 0.000 0.976 104 Q CA 1.659 57.383 55.803 -0.133 0.000 0.828 104 Q CB 0.106 28.811 28.738 -0.054 0.000 0.894 104 Q HN 0.416 nan 8.270 nan 0.000 0.432 105 T N 0.390 114.668 114.554 -0.460 0.000 2.885 105 T HA 0.555 4.906 4.350 0.000 0.000 0.285 105 T C -1.047 173.248 174.700 -0.675 0.000 1.019 105 T CA -0.495 61.383 62.100 -0.370 0.000 1.010 105 T CB 0.908 69.675 68.868 -0.168 0.000 1.022 105 T HN -0.068 nan 8.240 nan 0.000 0.466 106 F N 0.816 120.778 119.950 0.020 0.000 2.551 106 F HA 0.637 5.164 4.527 0.000 0.000 0.316 106 F C 0.541 176.410 175.800 0.116 0.000 1.089 106 F CA -0.723 57.316 58.000 0.064 0.000 0.915 106 F CB 2.496 41.513 39.000 0.028 0.000 1.186 106 F HN 0.370 nan 8.300 nan 0.000 0.456 107 T N 1.988 116.707 114.554 0.274 0.000 2.916 107 T HA 0.253 4.603 4.350 0.000 0.000 0.298 107 T C -0.831 173.777 174.700 -0.153 0.000 1.031 107 T CA -0.970 61.167 62.100 0.062 0.000 0.993 107 T CB 1.850 70.690 68.868 -0.046 0.000 1.045 107 T HN 0.459 nan 8.240 nan 0.000 0.454 108 K N 3.138 123.321 120.400 -0.362 0.000 2.412 108 K HA 0.259 4.579 4.320 0.000 0.000 0.281 108 K C 1.005 177.412 176.600 -0.322 0.000 1.027 108 K CA -0.043 55.846 56.287 -0.664 0.000 0.989 108 K CB 0.215 32.428 32.500 -0.479 0.000 0.935 108 K HN 0.674 nan 8.250 nan 0.000 0.475 109 I N 0.369 120.793 120.570 -0.244 0.000 4.244 109 I HA 0.232 4.403 4.170 0.000 0.000 0.318 109 I C 0.335 176.433 176.117 -0.031 0.000 1.282 109 I CA -0.495 60.746 61.300 -0.098 0.000 1.276 109 I CB 0.365 38.330 38.000 -0.059 0.000 1.183 109 I HN 0.295 nan 8.210 nan 0.000 0.431 110 R N 0.000 120.495 120.500 -0.008 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.131 56.100 0.051 0.000 0.921 110 R CB 0.000 30.368 30.300 0.113 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535