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 3jvw_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIARNLL TQIGATLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.009 0.000 1.155 1 P CA 0.000 63.112 63.100 0.021 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 0.677 120.488 119.800 0.018 0.000 2.327 2 Q HA 0.606 4.946 4.340 -0.000 0.000 0.270 2 Q C -1.345 174.671 176.000 0.027 0.000 1.022 2 Q CA -0.684 55.131 55.803 0.020 0.000 0.773 2 Q CB 0.856 29.610 28.738 0.027 0.000 1.251 2 Q HN 0.275 nan 8.270 nan 0.000 0.457 3 I N 4.364 124.946 120.570 0.019 0.000 2.307 3 I HA 0.194 4.363 4.170 -0.000 0.000 0.289 3 I C 0.681 176.813 176.117 0.025 0.000 1.021 3 I CA -0.219 61.095 61.300 0.024 0.000 1.224 3 I CB 0.890 38.895 38.000 0.008 0.000 1.376 3 I HN 0.711 nan 8.210 nan 0.000 0.470 4 T N 4.210 118.797 114.554 0.054 0.000 2.816 4 T HA 0.586 4.936 4.350 -0.000 0.000 0.282 4 T C 0.576 175.282 174.700 0.009 0.000 0.993 4 T CA -0.536 61.590 62.100 0.043 0.000 0.994 4 T CB 1.085 70.060 68.868 0.178 0.000 1.025 4 T HN 0.407 nan 8.240 nan 0.000 0.529 5 L N 0.018 121.169 121.223 -0.120 0.000 3.202 5 L HA 0.345 4.685 4.340 -0.000 0.000 0.278 5 L C 0.987 177.792 176.870 -0.108 0.000 1.268 5 L CA -0.636 54.139 54.840 -0.108 0.000 1.034 5 L CB -0.171 41.796 42.059 -0.153 0.000 1.407 5 L HN 0.771 nan 8.230 nan 0.000 0.581 6 W N 1.267 122.561 121.300 -0.009 0.000 2.392 6 W HA -0.067 4.592 4.660 -0.001 0.000 0.279 6 W C 1.063 177.576 176.519 -0.010 0.000 1.225 6 W CA 0.649 57.989 57.345 -0.009 0.000 1.233 6 W CB 0.270 29.727 29.460 -0.006 0.000 1.122 6 W HN 0.008 nan 8.180 nan 0.000 0.561 7 K N -0.225 120.296 120.400 0.200 0.000 2.480 7 K HA 0.402 4.722 4.320 -0.000 0.000 0.258 7 K C -0.609 176.026 176.600 0.059 0.000 0.990 7 K CA -1.413 54.942 56.287 0.112 0.000 0.857 7 K CB 1.482 34.042 32.500 0.100 0.000 1.384 7 K HN -0.356 nan 8.250 nan 0.000 0.446 8 R N 2.231 122.753 120.500 0.036 0.000 2.494 8 R HA -0.017 4.323 4.340 -0.000 0.000 0.291 8 R C -1.957 174.354 176.300 0.017 0.000 0.953 8 R CA -0.504 55.607 56.100 0.017 0.000 1.098 8 R CB -0.182 30.125 30.300 0.012 0.000 0.911 8 R HN 0.255 nan 8.270 nan 0.000 0.407 9 P HA 0.033 nan 4.420 nan 0.000 0.252 9 P C -0.777 176.525 177.300 0.004 0.000 1.727 9 P CA 0.190 63.295 63.100 0.007 0.000 1.134 9 P CB 0.250 31.948 31.700 -0.003 0.000 1.876 10 L N 3.867 125.095 121.223 0.008 0.000 2.276 10 L HA 0.445 4.785 4.340 -0.000 0.000 0.286 10 L C 0.872 177.746 176.870 0.007 0.000 1.061 10 L CA -0.730 54.113 54.840 0.006 0.000 0.807 10 L CB 1.429 43.493 42.059 0.008 0.000 1.177 10 L HN 0.149 nan 8.230 nan 0.000 0.429 11 V N -0.328 119.589 119.914 0.004 0.000 3.141 11 V HA 0.603 4.723 4.120 -0.000 0.000 0.312 11 V C -0.104 175.995 176.094 0.008 0.000 1.157 11 V CA -0.680 61.624 62.300 0.008 0.000 1.041 11 V CB 1.916 33.743 31.823 0.006 0.000 1.071 11 V HN 0.596 nan 8.190 nan 0.000 0.441 12 T N 3.407 117.968 114.554 0.012 0.000 2.845 12 T HA 0.722 5.072 4.350 -0.000 0.000 0.288 12 T C -0.091 174.616 174.700 0.013 0.000 0.980 12 T CA 0.065 62.171 62.100 0.011 0.000 1.071 12 T CB 0.595 69.470 68.868 0.011 0.000 0.941 12 T HN 0.912 nan 8.240 nan 0.000 0.487 13 I N -0.169 120.406 120.570 0.007 0.000 3.108 13 I HA 0.800 4.970 4.170 -0.000 0.000 0.312 13 I C -0.754 175.364 176.117 0.002 0.000 1.095 13 I CA -1.316 59.989 61.300 0.008 0.000 1.000 13 I CB 2.253 40.255 38.000 0.004 0.000 1.229 13 I HN 0.337 nan 8.210 nan 0.000 0.454 14 K N 3.735 124.136 120.400 0.002 0.000 2.463 14 K HA 0.684 5.004 4.320 -0.000 0.000 0.255 14 K C -1.832 174.762 176.600 -0.011 0.000 0.942 14 K CA -0.651 55.632 56.287 -0.005 0.000 0.814 14 K CB 2.102 34.600 32.500 -0.004 0.000 1.122 14 K HN 0.790 nan 8.250 nan 0.000 0.425 15 I N 2.608 123.166 120.570 -0.021 0.000 2.656 15 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 15 I C 0.232 176.322 176.117 -0.045 0.000 1.144 15 I CA -0.131 61.150 61.300 -0.033 0.000 1.038 15 I CB 1.798 39.774 38.000 -0.040 0.000 1.244 15 I HN 0.866 nan 8.210 nan 0.000 0.420 16 G N 5.005 113.774 108.800 -0.051 0.000 2.395 16 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.300 16 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.300 16 G C 1.013 175.889 174.900 -0.039 0.000 0.998 16 G CA 0.671 45.738 45.100 -0.055 0.000 1.046 16 G HN 2.025 nan 8.290 nan 0.000 0.513 17 G N -1.860 106.923 108.800 -0.028 0.000 2.175 17 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.265 17 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.265 17 G C 0.279 175.166 174.900 -0.021 0.000 0.979 17 G CA 1.236 46.323 45.100 -0.021 0.000 0.663 17 G HN 1.116 nan 8.290 nan 0.000 0.533 18 Q N -0.700 119.085 119.800 -0.025 0.000 2.312 18 Q HA 0.694 5.034 4.340 -0.000 0.000 0.263 18 Q C 0.154 176.143 176.000 -0.018 0.000 0.995 18 Q CA -0.767 55.023 55.803 -0.022 0.000 0.853 18 Q CB 1.730 30.450 28.738 -0.029 0.000 1.300 18 Q HN 0.338 nan 8.270 nan 0.000 0.448 19 L N 2.559 123.774 121.223 -0.013 0.000 2.312 19 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 19 L C -0.119 176.744 176.870 -0.010 0.000 1.070 19 L CA -0.172 54.663 54.840 -0.009 0.000 0.805 19 L CB 0.627 42.682 42.059 -0.006 0.000 1.174 19 L HN 0.431 nan 8.230 nan 0.000 0.434 20 K N 2.025 122.420 120.400 -0.008 0.000 2.536 20 K HA 0.389 4.709 4.320 -0.000 0.000 0.269 20 K C -1.296 175.301 176.600 -0.005 0.000 0.965 20 K CA -0.936 55.345 56.287 -0.009 0.000 0.860 20 K CB 2.682 35.173 32.500 -0.013 0.000 1.423 20 K HN 0.452 nan 8.250 nan 0.000 0.438 21 E N 0.752 120.949 120.200 -0.005 0.000 2.249 21 E HA 0.525 4.875 4.350 -0.000 0.000 0.280 21 E C -1.360 175.237 176.600 -0.004 0.000 1.016 21 E CA -0.403 55.996 56.400 -0.003 0.000 0.830 21 E CB 1.427 31.126 29.700 -0.002 0.000 1.081 21 E HN 0.608 nan 8.360 nan 0.000 0.395 22 A N 3.498 126.317 122.820 -0.003 0.000 2.587 22 A HA 0.477 4.796 4.320 -0.000 0.000 0.293 22 A C -1.748 175.833 177.584 -0.005 0.000 1.087 22 A CA -0.754 51.280 52.037 -0.005 0.000 0.692 22 A CB 1.266 20.262 19.000 -0.006 0.000 1.291 22 A HN 0.508 nan 8.150 nan 0.000 0.407 23 L N 1.437 122.655 121.223 -0.008 0.000 2.276 23 L HA 0.574 4.913 4.340 -0.000 0.000 0.286 23 L C -0.783 176.080 176.870 -0.012 0.000 1.061 23 L CA -0.214 54.620 54.840 -0.009 0.000 0.807 23 L CB 0.571 42.623 42.059 -0.011 0.000 1.177 23 L HN 0.559 nan 8.230 nan 0.000 0.429 24 L N 5.000 126.216 121.223 -0.012 0.000 2.315 24 L HA 0.334 4.674 4.340 -0.000 0.000 0.283 24 L C -0.463 176.396 176.870 -0.018 0.000 1.089 24 L CA -0.132 54.699 54.840 -0.016 0.000 0.833 24 L CB 0.559 42.607 42.059 -0.019 0.000 1.170 24 L HN 0.574 nan 8.230 nan 0.000 0.442 25 D N 1.689 122.078 120.400 -0.019 0.000 2.462 25 D HA 0.123 4.762 4.640 -0.000 0.000 0.245 25 D C 1.090 177.378 176.300 -0.020 0.000 1.122 25 D CA -0.422 53.565 54.000 -0.021 0.000 0.864 25 D CB 1.593 42.379 40.800 -0.022 0.000 1.098 25 D HN 0.583 nan 8.370 nan 0.000 0.541 26 T N -0.097 114.444 114.554 -0.021 0.000 3.072 26 T HA 0.035 4.385 4.350 -0.000 0.000 0.266 26 T C 1.703 176.392 174.700 -0.017 0.000 1.127 26 T CA 0.689 62.779 62.100 -0.016 0.000 1.107 26 T CB 0.082 68.941 68.868 -0.014 0.000 0.910 26 T HN 0.314 nan 8.240 nan 0.000 0.513 27 G N 0.759 109.545 108.800 -0.024 0.000 2.712 27 G HA2 0.482 4.442 3.960 -0.000 0.000 0.212 27 G HA3 0.482 4.442 3.960 -0.000 0.000 0.212 27 G C 0.529 175.414 174.900 -0.025 0.000 1.142 27 G CA 0.090 45.175 45.100 -0.025 0.000 0.789 27 G HN 0.822 nan 8.290 nan 0.000 0.535 28 A N 0.319 123.125 122.820 -0.023 0.000 2.306 28 A HA 0.557 4.877 4.320 -0.000 0.000 0.314 28 A C 0.671 178.246 177.584 -0.015 0.000 1.164 28 A CA -0.394 51.629 52.037 -0.024 0.000 0.822 28 A CB 0.955 19.940 19.000 -0.025 0.000 1.130 28 A HN 0.034 nan 8.150 nan 0.000 0.496 29 D N 0.412 120.804 120.400 -0.013 0.000 2.091 29 D HA -0.008 4.632 4.640 -0.000 0.000 0.199 29 D C -0.200 176.100 176.300 0.000 0.000 0.980 29 D CA 1.512 55.510 54.000 -0.004 0.000 0.831 29 D CB 0.132 40.931 40.800 -0.001 0.000 0.987 29 D HN 0.574 nan 8.370 nan 0.000 0.460 30 D N -0.148 120.252 120.400 -0.000 0.000 2.481 30 D HA 0.221 4.861 4.640 -0.000 0.000 0.244 30 D C -0.470 175.834 176.300 0.006 0.000 1.057 30 D CA -0.238 53.767 54.000 0.008 0.000 0.848 30 D CB 1.989 42.798 40.800 0.015 0.000 1.388 30 D HN -0.201 nan 8.370 nan 0.000 0.475 31 T N 0.996 115.558 114.554 0.013 0.000 2.870 31 T HA 0.286 4.636 4.350 -0.000 0.000 0.300 31 T C 0.164 174.872 174.700 0.013 0.000 0.989 31 T CA -0.195 61.911 62.100 0.010 0.000 1.139 31 T CB 0.651 69.527 68.868 0.014 0.000 0.920 31 T HN 0.023 nan 8.240 nan 0.000 0.537 32 V N 5.332 125.248 119.914 0.003 0.000 2.531 32 V HA 0.513 4.633 4.120 -0.000 0.000 0.301 32 V C -0.501 175.591 176.094 -0.003 0.000 1.034 32 V CA -0.937 61.365 62.300 0.002 0.000 0.865 32 V CB 1.699 33.517 31.823 -0.009 0.000 0.995 32 V HN 0.687 nan 8.190 nan 0.000 0.424 33 I N 3.292 123.860 120.570 -0.002 0.000 2.569 33 I HA 0.423 4.592 4.170 -0.000 0.000 0.296 33 I C 0.517 176.624 176.117 -0.017 0.000 1.028 33 I CA -0.751 60.542 61.300 -0.013 0.000 1.082 33 I CB 2.175 40.162 38.000 -0.021 0.000 1.264 33 I HN 0.879 nan 8.210 nan 0.000 0.429 34 E N 4.752 124.939 120.200 -0.022 0.000 2.438 34 E HA 0.047 4.396 4.350 -0.000 0.000 0.261 34 E C -0.602 175.979 176.600 -0.032 0.000 1.103 34 E CA -0.507 55.878 56.400 -0.024 0.000 0.959 34 E CB 0.595 30.281 29.700 -0.022 0.000 0.958 34 E HN 0.337 nan 8.360 nan 0.000 0.447 35 E N 1.998 122.178 120.200 -0.033 0.000 2.558 35 E HA -0.016 4.333 4.350 -0.000 0.000 0.255 35 E C 0.214 176.785 176.600 -0.049 0.000 0.968 35 E CA 0.845 57.219 56.400 -0.043 0.000 0.939 35 E CB 0.081 29.756 29.700 -0.041 0.000 0.921 35 E HN 0.497 nan 8.360 nan 0.000 0.477 36 M N -0.928 118.633 119.600 -0.065 0.000 2.833 36 M HA 0.351 4.831 4.480 -0.000 0.000 0.270 36 M C -0.723 175.515 176.300 -0.103 0.000 1.209 36 M CA -1.044 54.211 55.300 -0.075 0.000 0.826 36 M CB 1.864 34.414 32.600 -0.082 0.000 1.657 36 M HN 0.206 nan 8.290 nan 0.000 0.492 37 S N 1.188 116.830 115.700 -0.098 0.000 2.554 37 S HA 0.839 5.309 4.470 -0.000 0.000 0.278 37 S C -0.863 173.619 174.600 -0.196 0.000 1.242 37 S CA -0.608 57.525 58.200 -0.111 0.000 1.051 37 S CB 0.972 64.141 63.200 -0.053 0.000 0.986 37 S HN 0.707 nan 8.310 nan 0.000 0.502 38 L N 2.503 123.540 121.223 -0.309 0.000 2.409 38 L HA 0.583 4.922 4.340 -0.000 0.000 0.262 38 L C -2.432 174.323 176.870 -0.191 0.000 0.992 38 L CA -2.289 52.299 54.840 -0.419 0.000 0.817 38 L CB 2.522 43.989 42.059 -0.986 0.000 1.350 38 L HN 0.569 nan 8.230 nan 0.000 0.411 39 P HA 0.587 nan 4.420 nan 0.000 0.276 39 P C -0.145 177.250 177.300 0.158 0.000 1.244 39 P CA 0.015 63.147 63.100 0.053 0.000 0.801 39 P CB 1.291 33.008 31.700 0.028 0.000 1.006 40 G N 0.433 109.357 108.800 0.206 0.000 2.498 40 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.651 40 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.651 40 G C -0.941 174.139 174.900 0.301 0.000 1.284 40 G CA -0.994 44.242 45.100 0.225 0.000 0.950 40 G HN 0.632 nan 8.290 nan 0.000 0.511 41 R N -0.438 120.175 120.500 0.188 0.000 2.577 41 R HA 0.688 5.027 4.340 -0.000 0.000 0.269 41 R C 0.167 176.524 176.300 0.094 0.000 1.084 41 R CA 0.243 56.383 56.100 0.068 0.000 1.163 41 R CB 0.832 31.111 30.300 -0.035 0.000 1.100 41 R HN 0.836 nan 8.270 nan 0.000 0.547 42 W N 0.237 121.423 121.300 -0.190 0.000 3.137 42 W HA 0.431 5.092 4.660 0.001 0.000 0.324 42 W C -1.692 174.686 176.519 -0.236 0.000 1.253 42 W CA -0.978 56.126 57.345 -0.401 0.000 1.183 42 W CB 0.809 29.712 29.460 -0.929 0.000 1.424 42 W HN 0.488 nan 8.180 nan 0.000 0.566 43 K N 1.582 122.034 120.400 0.087 0.000 2.435 43 K HA 0.647 4.967 4.320 -0.000 0.000 0.251 43 K C -2.969 173.778 176.600 0.245 0.000 0.954 43 K CA -1.794 54.507 56.287 0.023 0.000 0.820 43 K CB 2.571 35.047 32.500 -0.040 0.000 1.292 43 K HN 0.011 nan 8.250 nan 0.000 0.436 44 P HA 0.267 nan 4.420 nan 0.000 0.274 44 P C -1.265 176.107 177.300 0.120 0.000 1.231 44 P CA -0.354 62.883 63.100 0.227 0.000 0.790 44 P CB 0.798 32.614 31.700 0.193 0.000 0.951 45 K N 1.514 121.977 120.400 0.105 0.000 2.546 45 K HA 0.503 4.823 4.320 -0.000 0.000 0.264 45 K C -1.329 175.329 176.600 0.097 0.000 0.937 45 K CA -0.678 55.660 56.287 0.086 0.000 0.833 45 K CB 1.508 34.052 32.500 0.073 0.000 1.378 45 K HN 0.355 nan 8.250 nan 0.000 0.432 46 M N 5.080 124.755 119.600 0.125 0.000 2.294 46 M HA 0.459 4.939 4.480 -0.000 0.000 0.335 46 M C -0.267 176.169 176.300 0.226 0.000 1.079 46 M CA -0.780 54.639 55.300 0.199 0.000 0.982 46 M CB 1.058 33.806 32.600 0.246 0.000 1.651 46 M HN 0.586 nan 8.290 nan 0.000 0.437 47 I N -0.472 120.174 120.570 0.126 0.000 2.689 47 I HA 1.024 5.194 4.170 -0.000 0.000 0.299 47 I C -0.290 175.532 176.117 -0.491 0.000 1.059 47 I CA -0.778 60.463 61.300 -0.099 0.000 1.055 47 I CB 2.467 40.418 38.000 -0.083 0.000 1.243 47 I HN 0.651 nan 8.210 nan 0.000 0.425 48 G N 2.306 110.512 108.800 -0.990 0.000 2.662 48 G HA2 0.757 4.717 3.960 -0.000 0.000 0.302 48 G HA3 0.757 4.717 3.960 -0.000 0.000 0.302 48 G C -0.871 173.611 174.900 -0.697 0.000 1.389 48 G CA -0.532 43.590 45.100 -1.630 0.000 0.998 48 G HN 1.115 nan 8.290 nan 0.000 0.502 49 G N 0.043 108.590 108.800 -0.422 0.000 2.947 49 G HA2 0.503 4.462 3.960 -0.000 0.000 0.293 49 G HA3 0.503 4.462 3.960 -0.000 0.000 0.293 49 G C -0.757 174.073 174.900 -0.118 0.000 1.243 49 G CA -0.986 43.987 45.100 -0.213 0.000 0.802 49 G HN 0.700 nan 8.290 nan 0.000 0.560 50 I N 1.546 122.072 120.570 -0.073 0.000 2.821 50 I HA 0.239 4.409 4.170 -0.000 0.000 0.294 50 I C 1.556 177.656 176.117 -0.029 0.000 1.210 50 I CA 2.643 63.921 61.300 -0.037 0.000 1.430 50 I CB 0.654 38.636 38.000 -0.031 0.000 1.356 50 I HN 1.266 nan 8.210 nan 0.000 0.563 51 G N 3.237 112.034 108.800 -0.004 0.000 2.213 51 G HA2 0.034 3.994 3.960 -0.000 0.000 0.236 51 G HA3 0.034 3.994 3.960 -0.000 0.000 0.236 51 G C 0.515 175.436 174.900 0.035 0.000 0.991 51 G CA -0.316 44.790 45.100 0.010 0.000 0.629 51 G HN 1.639 nan 8.290 nan 0.000 0.517 52 G N -1.520 107.306 108.800 0.044 0.000 2.316 52 G HA2 0.456 4.415 3.960 -0.000 0.000 0.349 52 G HA3 0.456 4.415 3.960 -0.000 0.000 0.349 52 G C -0.866 174.093 174.900 0.097 0.000 1.274 52 G CA -0.179 45.005 45.100 0.140 0.000 1.018 52 G HN 1.021 nan 8.290 nan 0.000 0.486 53 F N 0.416 120.367 119.950 0.002 0.000 2.507 53 F HA 0.843 5.370 4.527 -0.001 0.000 0.327 53 F C 0.957 176.758 175.800 0.002 0.000 1.068 53 F CA -0.483 57.519 58.000 0.003 0.000 0.965 53 F CB 1.895 40.897 39.000 0.004 0.000 1.192 53 F HN 0.631 nan 8.300 nan 0.000 0.476 54 I N -0.715 119.940 120.570 0.142 0.000 2.865 54 I HA 0.534 4.703 4.170 -0.000 0.000 0.302 54 I C -1.134 175.039 176.117 0.094 0.000 1.140 54 I CA -1.145 60.207 61.300 0.087 0.000 1.021 54 I CB 2.190 40.207 38.000 0.028 0.000 1.233 54 I HN 0.421 nan 8.210 nan 0.000 0.427 55 K N 3.996 124.436 120.400 0.068 0.000 2.234 55 K HA 0.638 4.958 4.320 -0.000 0.000 0.282 55 K C -0.727 175.888 176.600 0.026 0.000 1.039 55 K CA -0.559 55.764 56.287 0.059 0.000 0.928 55 K CB 1.426 33.957 32.500 0.052 0.000 1.039 55 K HN 0.676 nan 8.250 nan 0.000 0.470 56 V N 0.972 120.901 119.914 0.026 0.000 3.074 56 V HA 0.623 4.743 4.120 -0.000 0.000 0.314 56 V C -0.925 175.150 176.094 -0.032 0.000 1.117 56 V CA -1.225 61.071 62.300 -0.007 0.000 1.014 56 V CB 1.768 33.598 31.823 0.012 0.000 1.057 56 V HN 0.775 nan 8.190 nan 0.000 0.438 57 R N 1.748 122.179 120.500 -0.114 0.000 2.294 57 R HA 0.469 4.809 4.340 -0.000 0.000 0.319 57 R C -0.596 175.643 176.300 -0.101 0.000 0.984 57 R CA -0.438 55.533 56.100 -0.214 0.000 0.861 57 R CB 1.636 31.486 30.300 -0.750 0.000 1.104 57 R HN 0.876 nan 8.270 nan 0.000 0.451 58 Q N 3.423 123.210 119.800 -0.021 0.000 2.303 58 Q HA 0.197 4.537 4.340 -0.000 0.000 0.257 58 Q C -1.405 174.559 176.000 -0.060 0.000 0.941 58 Q CA -0.402 55.410 55.803 0.014 0.000 0.931 58 Q CB 0.721 29.491 28.738 0.053 0.000 1.215 58 Q HN 0.516 nan 8.270 nan 0.000 0.437 59 Y N 2.219 122.590 120.300 0.118 0.000 2.377 59 Y HA 0.324 4.873 4.550 -0.001 0.000 0.339 59 Y C -0.112 175.834 175.900 0.076 0.000 1.011 59 Y CA -0.738 57.432 58.100 0.117 0.000 1.093 59 Y CB 1.552 40.062 38.460 0.083 0.000 1.201 59 Y HN 0.594 nan 8.280 nan 0.000 0.455 60 D N 1.526 122.052 120.400 0.210 0.000 2.385 60 D HA 0.184 4.824 4.640 -0.000 0.000 0.254 60 D C -0.384 175.987 176.300 0.117 0.000 1.053 60 D CA -0.286 53.792 54.000 0.130 0.000 0.992 60 D CB 0.978 41.830 40.800 0.087 0.000 1.145 60 D HN 0.488 nan 8.370 nan 0.000 0.523 61 Q N -0.157 119.690 119.800 0.080 0.000 2.451 61 Q HA -0.177 4.162 4.340 -0.000 0.000 0.305 61 Q C -0.475 175.559 176.000 0.058 0.000 1.345 61 Q CA 0.653 56.493 55.803 0.061 0.000 0.854 61 Q CB -1.258 27.513 28.738 0.056 0.000 1.162 61 Q HN 0.382 nan 8.270 nan 0.000 0.440 62 I N 0.957 121.562 120.570 0.057 0.000 2.385 62 I HA 0.375 4.545 4.170 -0.000 0.000 0.294 62 I C 1.020 177.148 176.117 0.018 0.000 0.988 62 I CA -0.945 60.374 61.300 0.031 0.000 1.265 62 I CB 1.224 39.237 38.000 0.022 0.000 1.388 62 I HN 0.098 nan 8.210 nan 0.000 0.480 63 I N 6.423 126.997 120.570 0.007 0.000 2.385 63 I HA 0.383 4.553 4.170 -0.000 0.000 0.294 63 I C 0.000 176.118 176.117 0.001 0.000 0.988 63 I CA -0.149 61.156 61.300 0.007 0.000 1.265 63 I CB 1.146 39.151 38.000 0.007 0.000 1.388 63 I HN 0.255 nan 8.210 nan 0.000 0.480 64 I N 5.285 125.859 120.570 0.008 0.000 2.533 64 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 64 I C -0.401 175.727 176.117 0.018 0.000 1.056 64 I CA -0.649 60.655 61.300 0.007 0.000 1.057 64 I CB 2.174 40.178 38.000 0.007 0.000 1.240 64 I HN 0.622 nan 8.210 nan 0.000 0.423 65 E N 7.633 127.843 120.200 0.017 0.000 2.115 65 E HA 0.527 4.877 4.350 -0.000 0.000 0.282 65 E C -1.461 175.162 176.600 0.039 0.000 0.987 65 E CA -0.463 55.954 56.400 0.029 0.000 0.797 65 E CB 1.259 30.970 29.700 0.018 0.000 1.086 65 E HN 0.526 nan 8.360 nan 0.000 0.397 66 I N 4.153 124.763 120.570 0.066 0.000 2.382 66 I HA 0.327 4.497 4.170 -0.000 0.000 0.285 66 I C 0.326 176.505 176.117 0.102 0.000 1.007 66 I CA -0.708 60.628 61.300 0.059 0.000 1.142 66 I CB 1.645 39.666 38.000 0.035 0.000 1.289 66 I HN 0.885 nan 8.210 nan 0.000 0.453 67 A N 4.917 127.783 122.820 0.077 0.000 2.665 67 A HA -0.133 4.187 4.320 -0.000 0.000 0.301 67 A C 1.499 179.194 177.584 0.185 0.000 1.509 67 A CA 1.071 53.169 52.037 0.102 0.000 0.789 67 A CB -1.781 17.264 19.000 0.075 0.000 1.024 67 A HN 1.766 nan 8.150 nan 0.000 0.460 68 G N -2.454 106.417 108.800 0.118 0.000 2.176 68 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.253 68 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.253 68 G C -0.109 174.772 174.900 -0.031 0.000 0.979 68 G CA 0.857 45.983 45.100 0.042 0.000 0.641 68 G HN 1.653 nan 8.290 nan 0.000 0.530 69 H N 0.613 119.684 119.070 0.002 0.000 2.597 69 H HA 0.527 5.083 4.556 -0.000 0.000 0.303 69 H C 0.467 175.796 175.328 0.002 0.000 1.057 69 H CA -0.010 56.039 56.048 0.002 0.000 1.261 69 H CB 1.190 30.954 29.762 0.004 0.000 1.397 69 H HN 0.511 nan 8.280 nan 0.000 0.461 70 K N 2.532 122.969 120.400 0.062 0.000 2.295 70 K HA 0.638 4.958 4.320 -0.000 0.000 0.270 70 K C -0.837 175.795 176.600 0.054 0.000 1.011 70 K CA -0.432 55.882 56.287 0.044 0.000 0.953 70 K CB 0.714 33.224 32.500 0.017 0.000 0.956 70 K HN 0.610 nan 8.250 nan 0.000 0.477 71 A N 3.907 126.751 122.820 0.041 0.000 2.606 71 A HA 0.670 4.990 4.320 -0.000 0.000 0.293 71 A C -1.655 175.945 177.584 0.027 0.000 1.082 71 A CA -0.933 51.126 52.037 0.037 0.000 0.685 71 A CB 1.141 20.164 19.000 0.039 0.000 1.284 71 A HN 0.831 nan 8.150 nan 0.000 0.408 72 I N 0.170 120.756 120.570 0.026 0.000 2.769 72 I HA 0.800 4.970 4.170 -0.000 0.000 0.298 72 I C 0.107 176.241 176.117 0.028 0.000 1.128 72 I CA 0.455 61.771 61.300 0.026 0.000 1.031 72 I CB 2.306 40.321 38.000 0.025 0.000 1.235 72 I HN 1.517 nan 8.210 nan 0.000 0.423 73 G N 3.133 111.953 108.800 0.034 0.000 2.333 73 G HA2 0.146 4.106 3.960 -0.000 0.000 0.288 73 G HA3 0.146 4.106 3.960 -0.000 0.000 0.288 73 G C -1.227 173.704 174.900 0.051 0.000 1.286 73 G CA -0.666 44.457 45.100 0.039 0.000 0.865 73 G HN 0.523 nan 8.290 nan 0.000 0.506 74 T N 0.212 114.799 114.554 0.055 0.000 2.916 74 T HA 0.480 4.829 4.350 -0.000 0.000 0.303 74 T C -0.062 174.684 174.700 0.076 0.000 1.025 74 T CA 0.203 62.347 62.100 0.074 0.000 1.142 74 T CB 1.123 70.029 68.868 0.063 0.000 0.947 74 T HN 0.789 nan 8.240 nan 0.000 0.544 75 V N 5.167 125.148 119.914 0.112 0.000 2.577 75 V HA 0.386 4.506 4.120 -0.000 0.000 0.303 75 V C -0.205 175.985 176.094 0.159 0.000 1.042 75 V CA -0.895 61.467 62.300 0.104 0.000 0.872 75 V CB 1.634 33.499 31.823 0.070 0.000 0.998 75 V HN 0.704 nan 8.190 nan 0.000 0.423 76 L N 5.173 126.458 121.223 0.103 0.000 2.292 76 L HA 0.646 4.986 4.340 -0.000 0.000 0.284 76 L C -0.484 176.436 176.870 0.083 0.000 1.065 76 L CA -0.638 54.258 54.840 0.094 0.000 0.806 76 L CB 1.490 43.579 42.059 0.049 0.000 1.175 76 L HN 0.322 nan 8.230 nan 0.000 0.431 77 V N 2.354 122.329 119.914 0.101 0.000 2.448 77 V HA 0.934 5.054 4.120 -0.000 0.000 0.295 77 V C 0.386 176.479 176.094 -0.001 0.000 1.025 77 V CA -0.198 62.137 62.300 0.057 0.000 0.859 77 V CB 1.444 33.337 31.823 0.117 0.000 0.988 77 V HN 1.006 nan 8.190 nan 0.000 0.431 78 G N 5.224 114.015 108.800 -0.016 0.000 2.342 78 G HA2 0.445 4.405 3.960 -0.000 0.000 0.297 78 G HA3 0.445 4.405 3.960 -0.000 0.000 0.297 78 G C -3.220 171.667 174.900 -0.022 0.000 1.313 78 G CA -0.625 44.459 45.100 -0.027 0.000 0.830 78 G HN 0.382 nan 8.290 nan 0.000 0.506 79 P HA 0.194 nan 4.420 nan 0.000 0.226 79 P C 0.279 177.571 177.300 -0.013 0.000 1.783 79 P CA 0.265 63.356 63.100 -0.015 0.000 0.980 79 P CB -0.048 31.646 31.700 -0.010 0.000 1.967 80 T N 1.733 116.277 114.554 -0.016 0.000 2.909 80 T HA 0.343 4.693 4.350 -0.000 0.000 0.289 80 T C -1.304 173.386 174.700 -0.016 0.000 1.005 80 T CA -1.840 60.249 62.100 -0.018 0.000 1.084 80 T CB 0.667 69.522 68.868 -0.020 0.000 0.975 80 T HN 0.038 nan 8.240 nan 0.000 0.509 81 P HA 0.229 nan 4.420 nan 0.000 0.240 81 P C -0.444 176.848 177.300 -0.013 0.000 1.190 81 P CA 0.170 63.261 63.100 -0.013 0.000 0.781 81 P CB 0.261 31.954 31.700 -0.012 0.000 0.931 82 V N 0.505 120.410 119.914 -0.015 0.000 2.925 82 V HA 0.277 4.397 4.120 -0.000 0.000 0.311 82 V C -0.308 175.777 176.094 -0.015 0.000 1.104 82 V CA -1.050 61.242 62.300 -0.014 0.000 0.954 82 V CB 2.148 33.963 31.823 -0.014 0.000 1.022 82 V HN -0.103 nan 8.190 nan 0.000 0.427 83 N N 3.061 121.753 118.700 -0.013 0.000 2.497 83 N HA 0.471 5.211 4.740 -0.000 0.000 0.268 83 N C -0.801 174.701 175.510 -0.013 0.000 1.171 83 N CA 0.088 53.130 53.050 -0.013 0.000 0.948 83 N CB 1.426 39.905 38.487 -0.013 0.000 1.069 83 N HN 0.543 nan 8.380 nan 0.000 0.460 84 I N 2.886 123.449 120.570 -0.013 0.000 2.389 84 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 84 I C -0.119 175.992 176.117 -0.010 0.000 0.999 84 I CA -0.659 60.633 61.300 -0.013 0.000 1.129 84 I CB 1.601 39.590 38.000 -0.018 0.000 1.288 84 I HN 0.187 nan 8.210 nan 0.000 0.444 85 I N 5.975 126.539 120.570 -0.010 0.000 2.291 85 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 85 I C 0.755 176.867 176.117 -0.009 0.000 1.064 85 I CA 0.114 61.409 61.300 -0.007 0.000 1.269 85 I CB 0.692 38.687 38.000 -0.008 0.000 1.418 85 I HN 0.590 nan 8.210 nan 0.000 0.485 86 A N 7.473 130.289 122.820 -0.006 0.000 2.298 86 A HA 0.528 4.847 4.320 -0.000 0.000 0.302 86 A C 1.417 178.998 177.584 -0.004 0.000 1.177 86 A CA -0.478 51.554 52.037 -0.007 0.000 0.912 86 A CB 0.737 19.733 19.000 -0.006 0.000 1.331 86 A HN 0.692 nan 8.150 nan 0.000 0.504 87 R N 0.621 121.118 120.500 -0.004 0.000 2.127 87 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 87 R C 1.633 177.935 176.300 0.003 0.000 1.134 87 R CA 1.617 57.716 56.100 -0.002 0.000 0.975 87 R CB -0.401 29.898 30.300 -0.001 0.000 0.865 87 R HN 0.874 nan 8.270 nan 0.000 0.447 88 N N 1.312 120.015 118.700 0.006 0.000 2.289 88 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 88 N C 1.471 176.988 175.510 0.012 0.000 1.016 88 N CA 1.372 54.429 53.050 0.011 0.000 0.872 88 N CB -0.151 38.346 38.487 0.016 0.000 0.973 88 N HN 0.318 nan 8.380 nan 0.000 0.433 89 L N -0.367 120.862 121.223 0.009 0.000 2.537 89 L HA 0.246 4.586 4.340 -0.000 0.000 0.224 89 L C 2.335 179.206 176.870 0.002 0.000 1.065 89 L CA -0.056 54.790 54.840 0.010 0.000 0.860 89 L CB -0.080 41.986 42.059 0.011 0.000 1.086 89 L HN -0.037 nan 8.230 nan 0.000 0.482 90 L N 0.401 121.621 121.223 -0.005 0.000 2.083 90 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 90 L C 2.828 179.691 176.870 -0.012 0.000 1.083 90 L CA 1.988 56.818 54.840 -0.016 0.000 0.752 90 L CB -0.889 41.160 42.059 -0.017 0.000 0.899 90 L HN 0.460 nan 8.230 nan 0.000 0.433 91 T N -3.846 110.706 114.554 -0.003 0.000 2.867 91 T HA -0.188 4.161 4.350 -0.000 0.000 0.268 91 T C 1.817 176.520 174.700 0.005 0.000 1.057 91 T CA 0.710 62.810 62.100 0.000 0.000 1.136 91 T CB -0.184 68.687 68.868 0.005 0.000 0.874 91 T HN 0.233 nan 8.240 nan 0.000 0.466 92 Q N 1.307 121.113 119.800 0.010 0.000 2.224 92 Q HA 0.118 4.458 4.340 -0.000 0.000 0.203 92 Q C 2.357 178.374 176.000 0.028 0.000 0.970 92 Q CA 1.046 56.860 55.803 0.020 0.000 0.865 92 Q CB -0.427 28.326 28.738 0.024 0.000 0.922 92 Q HN 0.903 nan 8.270 nan 0.000 0.445 93 I N -4.132 116.444 120.570 0.010 0.000 3.875 93 I HA 0.361 4.531 4.170 -0.000 0.000 0.329 93 I C 0.750 176.852 176.117 -0.025 0.000 1.295 93 I CA 0.602 61.905 61.300 0.005 0.000 1.129 93 I CB -0.070 37.894 38.000 -0.060 0.000 1.008 93 I HN 0.128 nan 8.210 nan 0.000 0.413 94 G N 1.779 110.573 108.800 -0.011 0.000 2.137 94 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.237 94 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.237 94 G C 0.303 175.185 174.900 -0.031 0.000 1.002 94 G CA 0.033 45.126 45.100 -0.011 0.000 0.702 94 G HN 0.936 nan 8.290 nan 0.000 0.515 95 A N 0.122 122.918 122.820 -0.041 0.000 2.354 95 A HA 0.867 5.187 4.320 -0.000 0.000 0.269 95 A C 0.722 178.294 177.584 -0.020 0.000 1.109 95 A CA 0.945 52.956 52.037 -0.043 0.000 0.800 95 A CB 0.659 19.627 19.000 -0.052 0.000 1.045 95 A HN 1.812 nan 8.150 nan 0.000 0.489 96 T N 0.035 114.582 114.554 -0.013 0.000 2.906 96 T HA 0.655 5.005 4.350 -0.000 0.000 0.295 96 T C -0.537 174.173 174.700 0.017 0.000 1.061 96 T CA -0.683 61.419 62.100 0.002 0.000 1.000 96 T CB 0.929 69.796 68.868 -0.001 0.000 1.103 96 T HN 0.448 nan 8.240 nan 0.000 0.486 97 L N 2.045 123.293 121.223 0.042 0.000 2.289 97 L HA 0.547 4.887 4.340 -0.000 0.000 0.285 97 L C -0.545 176.395 176.870 0.118 0.000 1.049 97 L CA -0.733 54.160 54.840 0.089 0.000 0.804 97 L CB 1.048 43.178 42.059 0.119 0.000 1.195 97 L HN 0.785 nan 8.230 nan 0.000 0.428 98 N N 3.748 122.536 118.700 0.147 0.000 2.310 98 N HA 0.708 5.448 4.740 -0.000 0.000 0.292 98 N C -1.233 174.397 175.510 0.199 0.000 1.049 98 N CA -0.485 52.609 53.050 0.073 0.000 0.849 98 N CB 1.897 40.394 38.487 0.017 0.000 1.532 98 N HN 0.366 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.935 119.950 -0.025 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 99 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574