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 3mw6_1_F DATA FIRST_RESID 2 DATA SEQUENCE TQETALGAAL KSAVQTXSKK KQTEXIADHI YGKYDVFKRF KPLALGIDQD DATA SEQUENCE LIAALPQYDA ALIARVLANH CRRPRYLKAL ARGGKRFDLN NRFKGEVTPE DATA SEQUENCE EQAIAQNHPF VQQAL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.869 68.868 0.002 0.000 0.612 3 Q N 1.504 121.306 119.800 0.002 0.000 2.364 3 Q HA -0.037 4.304 4.340 0.001 0.000 0.207 3 Q C 1.843 177.845 176.000 0.002 0.000 0.970 3 Q CA 2.018 57.823 55.803 0.002 0.000 0.888 3 Q CB 0.162 28.902 28.738 0.002 0.000 0.951 3 Q HN 0.751 nan 8.270 nan 0.000 0.469 4 E N -1.010 119.192 120.200 0.002 0.000 2.106 4 E HA -0.175 4.175 4.350 0.001 0.000 0.192 4 E C 1.631 178.232 176.600 0.002 0.000 0.984 4 E CA 1.640 58.042 56.400 0.002 0.000 0.806 4 E CB -0.067 29.634 29.700 0.002 0.000 0.750 4 E HN 0.457 nan 8.360 nan 0.000 0.458 5 T N -2.240 112.315 114.554 0.002 0.000 3.014 5 T HA 0.228 4.578 4.350 0.001 0.000 0.263 5 T C 1.938 176.639 174.700 0.003 0.000 1.078 5 T CA 0.624 62.725 62.100 0.003 0.000 1.135 5 T CB 0.061 68.930 68.868 0.002 0.000 0.895 5 T HN 0.219 nan 8.240 nan 0.000 0.480 6 A N 1.561 124.383 122.820 0.003 0.000 1.898 6 A HA 0.196 4.517 4.320 0.001 0.000 0.216 6 A C 2.270 179.856 177.584 0.003 0.000 1.181 6 A CA 1.370 53.409 52.037 0.003 0.000 0.620 6 A CB -0.920 18.082 19.000 0.003 0.000 0.819 6 A HN 0.458 nan 8.150 nan 0.000 0.442 7 L N 0.318 121.543 121.223 0.003 0.000 1.989 7 L HA -0.054 4.287 4.340 0.001 0.000 0.211 7 L C 2.459 179.331 176.870 0.003 0.000 1.071 7 L CA 2.470 57.312 54.840 0.003 0.000 0.749 7 L CB -1.294 40.766 42.059 0.003 0.000 0.890 7 L HN 0.316 nan 8.230 nan 0.000 0.431 8 G N -1.153 107.649 108.800 0.003 0.000 2.469 8 G HA2 -0.310 3.650 3.960 0.001 0.000 0.220 8 G HA3 -0.310 3.650 3.960 0.001 0.000 0.220 8 G C 1.577 176.479 174.900 0.004 0.000 1.136 8 G CA 1.025 46.127 45.100 0.003 0.000 0.759 8 G HN 0.680 nan 8.290 nan 0.000 0.562 9 A N 0.883 123.706 122.820 0.004 0.000 1.930 9 A HA 0.372 4.692 4.320 0.001 0.000 0.217 9 A C 2.778 180.365 177.584 0.004 0.000 1.175 9 A CA 2.061 54.101 52.037 0.004 0.000 0.627 9 A CB -0.607 18.395 19.000 0.004 0.000 0.815 9 A HN 0.752 nan 8.150 nan 0.000 0.443 10 A N -0.451 122.371 122.820 0.004 0.000 1.929 10 A HA 0.091 4.411 4.320 0.001 0.000 0.216 10 A C 2.123 179.710 177.584 0.005 0.000 1.176 10 A CA 1.283 53.323 52.037 0.005 0.000 0.628 10 A CB -0.486 18.517 19.000 0.005 0.000 0.816 10 A HN 0.435 nan 8.150 nan 0.000 0.444 11 L N -0.445 120.781 121.223 0.005 0.000 2.056 11 L HA -0.154 4.187 4.340 0.001 0.000 0.207 11 L C 2.560 179.433 176.870 0.005 0.000 1.078 11 L CA 1.763 56.606 54.840 0.005 0.000 0.749 11 L CB -0.352 41.710 42.059 0.004 0.000 0.901 11 L HN 0.448 nan 8.230 nan 0.000 0.433 12 K N -0.163 120.240 120.400 0.005 0.000 2.020 12 K HA -0.270 4.050 4.320 0.001 0.000 0.212 12 K C 2.400 179.004 176.600 0.006 0.000 1.050 12 K CA 2.059 58.349 56.287 0.005 0.000 0.929 12 K CB -0.258 32.245 32.500 0.005 0.000 0.714 12 K HN 0.185 nan 8.250 nan 0.000 0.443 13 S N -0.263 115.441 115.700 0.006 0.000 2.399 13 S HA -0.122 4.349 4.470 0.001 0.000 0.231 13 S C 1.943 176.547 174.600 0.007 0.000 1.022 13 S CA 1.259 59.463 58.200 0.006 0.000 0.983 13 S CB -0.278 62.926 63.200 0.006 0.000 0.803 13 S HN 0.475 nan 8.310 nan 0.000 0.480 14 A N 0.665 123.489 122.820 0.007 0.000 1.897 14 A HA 0.088 4.409 4.320 0.001 0.000 0.215 14 A C 2.340 179.928 177.584 0.007 0.000 1.181 14 A CA 1.539 53.580 52.037 0.007 0.000 0.620 14 A CB -0.939 18.065 19.000 0.006 0.000 0.821 14 A HN 0.460 nan 8.150 nan 0.000 0.443 15 V N -0.160 119.758 119.914 0.007 0.000 2.515 15 V HA -0.260 3.860 4.120 0.001 0.000 0.250 15 V C 2.626 178.724 176.094 0.007 0.000 1.058 15 V CA 2.164 64.468 62.300 0.007 0.000 1.064 15 V CB -0.667 31.160 31.823 0.006 0.000 0.675 15 V HN 0.697 nan 8.190 nan 0.000 0.461 16 Q N -0.375 119.429 119.800 0.007 0.000 2.046 16 Q HA -0.099 4.241 4.340 0.001 0.000 0.200 16 Q C 1.302 177.307 176.000 0.008 0.000 0.975 16 Q CA 1.365 57.173 55.803 0.008 0.000 0.836 16 Q CB -0.066 28.676 28.738 0.007 0.000 0.896 16 Q HN 0.623 nan 8.270 nan 0.000 0.428 20 K N 1.677 122.082 120.400 0.008 0.000 2.057 20 K HA 0.026 4.347 4.320 0.001 0.000 0.206 20 K C 2.086 178.686 176.600 0.000 0.000 1.050 20 K CA 1.300 57.589 56.287 0.004 0.000 0.935 20 K CB -0.204 32.300 32.500 0.005 0.000 0.715 20 K HN 0.368 nan 8.250 nan 0.000 0.439 21 K N 1.720 122.123 120.400 0.004 0.000 2.032 21 K HA -0.254 4.066 4.320 0.001 0.000 0.209 21 K C 2.167 178.767 176.600 -0.000 0.000 1.048 21 K CA 1.743 58.032 56.287 0.004 0.000 0.927 21 K CB 0.006 32.511 32.500 0.008 0.000 0.712 21 K HN -0.161 nan 8.250 nan 0.000 0.441 22 K N 1.207 121.609 120.400 0.003 0.000 2.057 22 K HA -0.175 4.145 4.320 0.001 0.000 0.207 22 K C 2.118 178.714 176.600 -0.008 0.000 1.049 22 K CA 1.720 58.009 56.287 0.002 0.000 0.931 22 K CB -0.197 32.309 32.500 0.009 0.000 0.714 22 K HN 0.291 nan 8.250 nan 0.000 0.440 23 Q N -0.691 119.104 119.800 -0.008 0.000 2.172 23 Q HA -0.102 4.238 4.340 0.001 0.000 0.200 23 Q C 1.455 177.401 176.000 -0.090 0.000 0.964 23 Q CA 1.731 57.519 55.803 -0.025 0.000 0.855 23 Q CB -0.004 28.739 28.738 0.009 0.000 0.918 23 Q HN 0.359 nan 8.270 nan 0.000 0.444 24 T N 1.290 115.806 114.554 -0.063 0.000 2.684 24 T HA -0.150 4.200 4.350 0.001 0.000 0.267 24 T C 0.343 174.996 174.700 -0.079 0.000 1.036 24 T CA 1.288 63.343 62.100 -0.075 0.000 1.148 24 T CB -0.187 68.662 68.868 -0.031 0.000 0.863 24 T HN 0.433 nan 8.240 nan 0.000 0.436 28 A N 1.072 123.785 122.820 -0.177 0.000 1.858 28 A HA -0.219 4.101 4.320 0.001 0.000 0.216 28 A C 1.706 179.314 177.584 0.040 0.000 1.190 28 A CA 2.569 54.560 52.037 -0.077 0.000 0.617 28 A CB -0.608 18.442 19.000 0.084 0.000 0.827 28 A HN 0.441 nan 8.150 nan 0.000 0.443 29 D N -1.458 118.978 120.400 0.060 0.000 2.133 29 D HA -0.192 4.448 4.640 0.001 0.000 0.195 29 D C 1.726 178.060 176.300 0.058 0.000 0.997 29 D CA 1.895 55.945 54.000 0.085 0.000 0.840 29 D CB -0.454 40.380 40.800 0.058 0.000 0.947 29 D HN 0.768 nan 8.370 nan 0.000 0.452 30 H N -0.372 118.657 119.070 -0.068 0.000 2.363 30 H HA 0.083 4.639 4.556 0.001 0.000 0.301 30 H C 2.135 177.393 175.328 -0.117 0.000 1.074 30 H CA 1.083 57.098 56.048 -0.056 0.000 1.354 30 H CB -0.148 29.621 29.762 0.011 0.000 1.397 30 H HN 0.075 nan 8.280 nan 0.000 0.516 31 I N -0.503 119.977 120.570 -0.150 0.000 2.202 31 I HA -0.288 3.882 4.170 0.001 0.000 0.242 31 I C 1.491 177.410 176.117 -0.331 0.000 1.091 31 I CA 1.187 62.299 61.300 -0.314 0.000 1.368 31 I CB -0.273 37.304 38.000 -0.705 0.000 1.058 31 I HN 0.340 nan 8.210 nan 0.000 0.410 32 Y N 0.307 120.501 120.300 -0.178 0.000 2.421 32 Y HA -0.114 4.437 4.550 0.001 0.000 0.292 32 Y C 2.444 178.292 175.900 -0.087 0.000 1.136 32 Y CA 0.778 58.825 58.100 -0.088 0.000 1.255 32 Y CB -0.334 38.106 38.460 -0.033 0.000 0.991 32 Y HN 0.157 nan 8.280 nan 0.000 0.552 33 G N -0.582 108.201 108.800 -0.028 0.000 2.539 33 G HA2 -0.125 3.835 3.960 0.001 0.000 0.215 33 G HA3 -0.125 3.835 3.960 0.001 0.000 0.215 33 G C 1.552 176.332 174.900 -0.201 0.000 1.141 33 G CA 0.335 45.378 45.100 -0.095 0.000 0.806 33 G HN 0.269 nan 8.290 nan 0.000 0.533 34 K N -0.843 119.338 120.400 -0.365 0.000 2.214 34 K HA 0.167 4.488 4.320 0.001 0.000 0.201 34 K C -0.417 175.904 176.600 -0.466 0.000 1.049 34 K CA -0.122 55.839 56.287 -0.544 0.000 0.978 34 K CB 0.129 32.065 32.500 -0.939 0.000 0.842 34 K HN 0.284 nan 8.250 nan 0.000 0.474 35 Y N 1.871 122.118 120.300 -0.088 0.000 2.353 35 Y HA 0.111 4.662 4.550 0.001 0.000 0.340 35 Y C 0.421 176.354 175.900 0.055 0.000 0.972 35 Y CA -1.038 57.063 58.100 0.003 0.000 1.157 35 Y CB 1.658 40.150 38.460 0.054 0.000 1.157 35 Y HN 0.078 nan 8.280 nan 0.000 0.495 36 D N 1.636 122.143 120.400 0.177 0.000 2.182 36 D HA -0.166 4.474 4.640 0.001 0.000 0.201 36 D C 2.188 178.541 176.300 0.089 0.000 0.986 36 D CA 1.524 55.589 54.000 0.109 0.000 0.847 36 D CB 0.018 40.852 40.800 0.056 0.000 0.942 36 D HN 0.510 nan 8.370 nan 0.000 0.467 37 V N -1.936 118.032 119.914 0.090 0.000 2.759 37 V HA -0.147 3.973 4.120 0.001 0.000 0.256 37 V C 2.024 178.040 176.094 -0.129 0.000 1.080 37 V CA 1.147 63.417 62.300 -0.050 0.000 1.101 37 V CB -0.945 30.839 31.823 -0.064 0.000 0.698 37 V HN -0.055 nan 8.190 nan 0.000 0.477 38 F N 0.907 120.780 119.950 -0.129 0.000 2.179 38 F HA 0.178 4.706 4.527 0.001 0.000 0.292 38 F C 2.510 178.238 175.800 -0.121 0.000 1.089 38 F CA 1.786 59.596 58.000 -0.316 0.000 1.295 38 F CB -0.295 38.365 39.000 -0.567 0.000 1.041 38 F HN 0.023 nan 8.300 nan 0.000 0.487 39 K N 0.297 120.846 120.400 0.248 0.000 2.209 39 K HA -0.130 4.191 4.320 0.001 0.000 0.204 39 K C 1.627 178.367 176.600 0.233 0.000 1.048 39 K CA 1.345 57.787 56.287 0.258 0.000 0.940 39 K CB 0.041 32.658 32.500 0.197 0.000 0.729 39 K HN 0.058 nan 8.250 nan 0.000 0.451 40 R N -1.077 119.522 120.500 0.164 0.000 2.397 40 R HA 0.180 4.521 4.340 0.001 0.000 0.241 40 R C -0.594 175.883 176.300 0.296 0.000 0.914 40 R CA -0.053 56.168 56.100 0.202 0.000 1.071 40 R CB 0.232 30.574 30.300 0.070 0.000 1.116 40 R HN 0.088 nan 8.270 nan 0.000 0.524 41 F N 0.750 120.808 119.950 0.179 0.000 3.039 41 F HA -0.315 4.212 4.527 0.001 0.000 0.287 41 F C -0.317 175.539 175.800 0.095 0.000 0.956 41 F CA 0.729 58.861 58.000 0.220 0.000 0.971 41 F CB -1.313 37.784 39.000 0.161 0.000 0.943 41 F HN -0.045 nan 8.300 nan 0.000 0.766 42 K N 0.431 120.889 120.400 0.096 0.000 2.144 42 K HA 0.408 4.728 4.320 0.001 0.000 0.270 42 K C -2.268 174.407 176.600 0.125 0.000 1.005 42 K CA -1.796 54.486 56.287 -0.008 0.000 0.932 42 K CB 0.480 32.765 32.500 -0.357 0.000 1.021 42 K HN -0.178 nan 8.250 nan 0.000 0.462 43 P HA -0.010 nan 4.420 nan 0.000 0.264 43 P C -0.819 176.635 177.300 0.258 0.000 1.193 43 P CA 0.287 63.460 63.100 0.121 0.000 0.763 43 P CB 0.388 32.127 31.700 0.066 0.000 0.810 44 L N 2.309 123.683 121.223 0.251 0.000 2.325 44 L HA 0.531 4.872 4.340 0.001 0.000 0.279 44 L C 0.900 177.830 176.870 0.099 0.000 1.054 44 L CA -1.173 53.735 54.840 0.114 0.000 0.804 44 L CB 0.850 42.874 42.059 -0.059 0.000 1.200 44 L HN 0.365 nan 8.230 nan 0.000 0.436 45 A N 3.515 126.377 122.820 0.071 0.000 2.609 45 A HA 0.106 4.426 4.320 0.001 0.000 0.232 45 A C 0.102 177.707 177.584 0.035 0.000 1.041 45 A CA -0.060 52.002 52.037 0.041 0.000 0.753 45 A CB -0.243 18.776 19.000 0.031 0.000 0.966 45 A HN 0.626 nan 8.150 nan 0.000 0.510 46 L N 1.614 122.854 121.223 0.028 0.000 2.453 46 L HA 0.385 4.726 4.340 0.001 0.000 0.272 46 L C 1.559 178.440 176.870 0.019 0.000 1.182 46 L CA 0.977 55.834 54.840 0.027 0.000 0.858 46 L CB 0.118 42.190 42.059 0.021 0.000 1.120 46 L HN 1.276 nan 8.230 nan 0.000 0.474 47 G N 2.888 111.699 108.800 0.020 0.000 2.143 47 G HA2 -0.321 3.639 3.960 0.001 0.000 0.248 47 G HA3 -0.321 3.639 3.960 0.001 0.000 0.248 47 G C 0.678 175.585 174.900 0.011 0.000 0.991 47 G CA 0.465 45.574 45.100 0.014 0.000 0.689 47 G HN 0.717 nan 8.290 nan 0.000 0.522 48 I N 1.110 121.686 120.570 0.011 0.000 2.700 48 I HA -0.089 4.082 4.170 0.001 0.000 0.261 48 I C 2.545 178.665 176.117 0.006 0.000 1.219 48 I CA 2.007 63.310 61.300 0.004 0.000 1.463 48 I CB -0.073 37.926 38.000 -0.002 0.000 1.092 48 I HN 0.444 nan 8.210 nan 0.000 0.452 49 D N 0.122 120.529 120.400 0.013 0.000 2.103 49 D HA -0.303 4.338 4.640 0.001 0.000 0.190 49 D C 1.690 177.990 176.300 0.000 0.000 0.997 49 D CA 1.484 55.488 54.000 0.008 0.000 0.833 49 D CB -0.874 39.933 40.800 0.011 0.000 0.961 49 D HN 0.368 nan 8.370 nan 0.000 0.447 50 Q N 0.795 120.597 119.800 0.003 0.000 2.133 50 Q HA -0.166 4.174 4.340 0.001 0.000 0.208 50 Q C 1.876 177.876 176.000 -0.001 0.000 0.991 50 Q CA 1.725 57.530 55.803 0.003 0.000 0.867 50 Q CB -0.532 28.209 28.738 0.005 0.000 0.911 50 Q HN 0.490 nan 8.270 nan 0.000 0.417 51 D N 0.232 120.628 120.400 -0.007 0.000 2.117 51 D HA -0.119 4.521 4.640 0.001 0.000 0.197 51 D C 1.967 178.250 176.300 -0.028 0.000 0.987 51 D CA 0.495 54.486 54.000 -0.016 0.000 0.829 51 D CB -0.194 40.589 40.800 -0.028 0.000 0.961 51 D HN 0.079 nan 8.370 nan 0.000 0.460 52 L N 0.738 121.935 121.223 -0.044 0.000 2.046 52 L HA -0.063 4.277 4.340 0.001 0.000 0.208 52 L C 2.306 179.176 176.870 -0.001 0.000 1.077 52 L CA 1.129 55.935 54.840 -0.056 0.000 0.747 52 L CB -0.782 41.232 42.059 -0.075 0.000 0.896 52 L HN 0.073 nan 8.230 nan 0.000 0.432 53 I N -1.033 119.539 120.570 0.002 0.000 2.286 53 I HA -0.302 3.868 4.170 0.001 0.000 0.248 53 I C 2.473 178.602 176.117 0.019 0.000 1.115 53 I CA 1.143 62.453 61.300 0.015 0.000 1.392 53 I CB -0.410 37.596 38.000 0.010 0.000 1.065 53 I HN 0.233 nan 8.210 nan 0.000 0.418 54 A N 0.494 123.324 122.820 0.016 0.000 1.897 54 A HA -0.041 4.279 4.320 0.001 0.000 0.215 54 A C 2.453 180.054 177.584 0.030 0.000 1.181 54 A CA 1.579 53.627 52.037 0.018 0.000 0.620 54 A CB -0.637 18.372 19.000 0.015 0.000 0.821 54 A HN 0.411 nan 8.150 nan 0.000 0.443 55 A N -1.065 121.784 122.820 0.048 0.000 2.067 55 A HA 0.365 4.685 4.320 0.001 0.000 0.217 55 A C 1.059 178.700 177.584 0.094 0.000 1.156 55 A CA 0.530 52.620 52.037 0.088 0.000 0.683 55 A CB -0.227 18.862 19.000 0.149 0.000 0.808 55 A HN 0.391 nan 8.150 nan 0.000 0.455 56 L N 0.477 121.745 121.223 0.076 0.000 2.784 56 L HA 0.245 4.585 4.340 0.001 0.000 0.241 56 L C -1.828 175.042 176.870 -0.001 0.000 1.352 56 L CA -1.248 53.629 54.840 0.062 0.000 0.911 56 L CB 1.273 43.436 42.059 0.173 0.000 1.227 56 L HN 0.107 nan 8.230 nan 0.000 0.501 57 P HA -0.184 nan 4.420 nan 0.000 0.226 57 P C 1.164 178.398 177.300 -0.110 0.000 1.153 57 P CA 0.837 63.906 63.100 -0.051 0.000 0.777 57 P CB 0.224 31.897 31.700 -0.046 0.000 0.794 58 Q N -0.989 118.670 119.800 -0.235 0.000 2.488 58 Q HA -0.083 4.257 4.340 0.001 0.000 0.211 58 Q C -0.305 175.429 176.000 -0.444 0.000 0.967 58 Q CA 0.834 56.406 55.803 -0.385 0.000 0.926 58 Q CB -0.551 27.852 28.738 -0.559 0.000 0.992 58 Q HN 0.245 nan 8.270 nan 0.000 0.506 59 Y N 0.746 120.998 120.300 -0.079 0.000 2.524 59 Y HA 0.329 4.879 4.550 0.000 0.000 0.344 59 Y C -0.538 175.333 175.900 -0.048 0.000 1.012 59 Y CA -2.379 55.679 58.100 -0.071 0.000 1.068 59 Y CB 1.177 39.584 38.460 -0.089 0.000 1.249 59 Y HN -0.035 nan 8.280 nan 0.000 0.468 60 D N 0.926 121.416 120.400 0.150 0.000 2.487 60 D HA 0.241 4.882 4.640 0.001 0.000 0.243 60 D C 0.832 177.161 176.300 0.049 0.000 1.154 60 D CA 0.629 54.670 54.000 0.068 0.000 0.876 60 D CB 1.136 41.965 40.800 0.048 0.000 1.161 60 D HN 0.690 nan 8.370 nan 0.000 0.478 61 A N 4.014 126.853 122.820 0.032 0.000 1.930 61 A HA -0.036 4.284 4.320 0.001 0.000 0.217 61 A C 2.154 179.744 177.584 0.010 0.000 1.175 61 A CA 1.588 53.638 52.037 0.020 0.000 0.627 61 A CB -0.818 18.191 19.000 0.015 0.000 0.815 61 A HN 0.704 nan 8.150 nan 0.000 0.443 62 A N -0.460 122.365 122.820 0.010 0.000 2.019 62 A HA 0.040 4.361 4.320 0.001 0.000 0.219 62 A C 2.049 179.632 177.584 -0.001 0.000 1.164 62 A CA 1.404 53.445 52.037 0.006 0.000 0.644 62 A CB -0.433 18.571 19.000 0.008 0.000 0.805 62 A HN 0.481 nan 8.150 nan 0.000 0.449 63 L N -1.083 120.136 121.223 -0.006 0.000 2.307 63 L HA 0.067 4.407 4.340 0.001 0.000 0.211 63 L C 2.231 179.072 176.870 -0.048 0.000 1.099 63 L CA 0.289 55.115 54.840 -0.023 0.000 0.816 63 L CB -0.403 41.639 42.059 -0.028 0.000 0.952 63 L HN 0.307 nan 8.230 nan 0.000 0.455 64 I N 0.821 121.364 120.570 -0.045 0.000 2.163 64 I HA -0.321 3.850 4.170 0.001 0.000 0.243 64 I C 2.830 178.918 176.117 -0.049 0.000 1.085 64 I CA 1.454 62.714 61.300 -0.065 0.000 1.347 64 I CB -0.366 37.613 38.000 -0.035 0.000 1.044 64 I HN 0.221 nan 8.210 nan 0.000 0.408 65 A N 0.464 123.272 122.820 -0.020 0.000 1.933 65 A HA -0.236 4.084 4.320 0.001 0.000 0.218 65 A C 2.456 180.040 177.584 -0.000 0.000 1.175 65 A CA 1.573 53.607 52.037 -0.005 0.000 0.628 65 A CB -0.619 18.383 19.000 0.004 0.000 0.814 65 A HN 0.362 nan 8.150 nan 0.000 0.444 66 R N -0.292 120.205 120.500 -0.005 0.000 2.075 66 R HA -0.081 4.259 4.340 0.001 0.000 0.232 66 R C 1.885 178.190 176.300 0.008 0.000 1.126 66 R CA 1.723 57.826 56.100 0.005 0.000 0.963 66 R CB -0.377 29.924 30.300 0.002 0.000 0.858 66 R HN 0.312 nan 8.270 nan 0.000 0.435 67 V N 1.583 121.484 119.914 -0.022 0.000 2.407 67 V HA -0.240 3.880 4.120 0.001 0.000 0.248 67 V C 2.293 178.391 176.094 0.006 0.000 1.055 67 V CA 1.506 63.787 62.300 -0.032 0.000 1.049 67 V CB -0.452 31.296 31.823 -0.125 0.000 0.662 67 V HN 0.340 nan 8.190 nan 0.000 0.455 68 L N 0.914 122.138 121.223 0.002 0.000 2.027 68 L HA -0.013 4.327 4.340 0.001 0.000 0.206 68 L C 2.468 179.381 176.870 0.073 0.000 1.074 68 L CA 2.351 57.230 54.840 0.066 0.000 0.745 68 L CB -0.995 41.094 42.059 0.050 0.000 0.898 68 L HN 0.198 nan 8.230 nan 0.000 0.433 69 A N -0.215 122.633 122.820 0.048 0.000 1.940 69 A HA -0.240 4.080 4.320 0.001 0.000 0.219 69 A C 2.084 179.710 177.584 0.069 0.000 1.176 69 A CA 1.969 54.035 52.037 0.049 0.000 0.631 69 A CB -0.852 18.173 19.000 0.043 0.000 0.814 69 A HN 0.633 nan 8.150 nan 0.000 0.446 70 N N -0.807 117.947 118.700 0.089 0.000 2.058 70 N HA -0.180 4.560 4.740 0.001 0.000 0.191 70 N C 1.652 177.260 175.510 0.164 0.000 1.037 70 N CA 1.810 54.932 53.050 0.119 0.000 0.848 70 N CB -0.836 37.725 38.487 0.122 0.000 1.021 70 N HN 0.803 nan 8.380 nan 0.000 0.422 71 H N 0.271 119.399 119.070 0.095 0.000 2.353 71 H HA -0.039 4.518 4.556 0.001 0.000 0.298 71 H C 1.648 176.962 175.328 -0.023 0.000 1.103 71 H CA 1.982 58.103 56.048 0.120 0.000 1.293 71 H CB -0.317 29.492 29.762 0.078 0.000 1.372 71 H HN 0.187 nan 8.280 nan 0.000 0.501 72 C N 0.167 119.356 119.300 -0.184 0.000 2.500 72 C HA 0.117 4.578 4.460 0.001 0.000 0.273 72 C C 2.537 177.554 174.990 0.044 0.000 1.428 72 C CA 0.670 59.464 59.018 -0.373 0.000 1.766 72 C CB -1.051 26.540 27.740 -0.248 0.000 1.817 72 C HN 0.576 nan 8.230 nan 0.000 0.543 73 R N 0.656 121.197 120.500 0.068 0.000 2.280 73 R HA 0.118 4.459 4.340 0.001 0.000 0.195 73 R C 0.619 177.009 176.300 0.151 0.000 0.935 73 R CA -0.108 56.066 56.100 0.124 0.000 1.033 73 R CB 0.070 30.444 30.300 0.123 0.000 0.964 73 R HN 0.495 nan 8.270 nan 0.000 0.489 74 R N 1.036 121.616 120.500 0.132 0.000 2.590 74 R HA 0.049 4.389 4.340 0.001 0.000 0.274 74 R C -1.879 174.465 176.300 0.073 0.000 1.061 74 R CA -1.514 54.651 56.100 0.109 0.000 1.081 74 R CB 0.348 30.733 30.300 0.142 0.000 0.984 74 R HN 0.036 nan 8.270 nan 0.000 0.448 75 P HA -0.233 nan 4.420 nan 0.000 0.216 75 P C 0.826 178.055 177.300 -0.118 0.000 1.157 75 P CA 1.493 64.566 63.100 -0.045 0.000 0.880 75 P CB 0.102 31.605 31.700 -0.328 0.000 0.791 76 R N -2.217 118.106 120.500 -0.295 0.000 2.105 76 R HA -0.201 4.139 4.340 0.001 0.000 0.239 76 R C 2.438 178.635 176.300 -0.172 0.000 1.135 76 R CA 1.480 57.310 56.100 -0.451 0.000 0.967 76 R CB -0.869 28.700 30.300 -1.219 0.000 0.861 76 R HN 0.276 nan 8.270 nan 0.000 0.442 77 Y N 0.703 120.954 120.300 -0.082 0.000 2.220 77 Y HA -0.131 4.420 4.550 0.001 0.000 0.291 77 Y C 2.020 177.924 175.900 0.007 0.000 1.129 77 Y CA 1.053 59.210 58.100 0.095 0.000 1.161 77 Y CB -0.082 38.403 38.460 0.042 0.000 0.997 77 Y HN -0.072 nan 8.280 nan 0.000 0.522 78 L N 0.702 121.928 121.223 0.005 0.000 2.079 78 L HA -0.265 4.075 4.340 0.001 0.000 0.210 78 L C 2.082 178.882 176.870 -0.117 0.000 1.081 78 L CA 1.931 56.707 54.840 -0.105 0.000 0.752 78 L CB -1.169 40.759 42.059 -0.219 0.000 0.896 78 L HN 0.330 nan 8.230 nan 0.000 0.433 79 K N -0.600 119.747 120.400 -0.088 0.000 2.148 79 K HA -0.070 4.250 4.320 0.001 0.000 0.204 79 K C 2.126 178.672 176.600 -0.091 0.000 1.050 79 K CA 1.136 57.381 56.287 -0.069 0.000 0.942 79 K CB -0.052 32.413 32.500 -0.058 0.000 0.724 79 K HN 0.252 nan 8.250 nan 0.000 0.446 80 A N 1.682 124.421 122.820 -0.136 0.000 1.902 80 A HA -0.114 4.207 4.320 0.001 0.000 0.217 80 A C 2.121 179.593 177.584 -0.187 0.000 1.181 80 A CA 1.156 53.104 52.037 -0.148 0.000 0.623 80 A CB -0.569 18.326 19.000 -0.175 0.000 0.818 80 A HN 0.141 nan 8.150 nan 0.000 0.443 81 L N -0.957 120.101 121.223 -0.276 0.000 2.093 81 L HA -0.157 4.184 4.340 0.001 0.000 0.208 81 L C 3.024 179.833 176.870 -0.102 0.000 1.085 81 L CA 0.972 55.690 54.840 -0.204 0.000 0.755 81 L CB -0.515 41.423 42.059 -0.202 0.000 0.904 81 L HN 0.445 nan 8.230 nan 0.000 0.435 82 A N 0.067 122.837 122.820 -0.083 0.000 1.968 82 A HA -0.198 4.122 4.320 0.001 0.000 0.217 82 A C 2.441 180.004 177.584 -0.035 0.000 1.169 82 A CA 1.322 53.333 52.037 -0.043 0.000 0.638 82 A CB -0.484 18.500 19.000 -0.026 0.000 0.812 82 A HN 0.358 nan 8.150 nan 0.000 0.446 83 R N -0.705 119.771 120.500 -0.041 0.000 2.115 83 R HA 0.190 4.530 4.340 0.001 0.000 0.226 83 R C 1.238 177.526 176.300 -0.020 0.000 1.100 83 R CA 1.107 57.193 56.100 -0.024 0.000 0.980 83 R CB -0.407 29.882 30.300 -0.019 0.000 0.875 83 R HN 0.726 nan 8.270 nan 0.000 0.445 84 G N -0.835 107.946 108.800 -0.031 0.000 2.584 84 G HA2 0.078 4.038 3.960 0.001 0.000 0.229 84 G HA3 0.078 4.038 3.960 0.001 0.000 0.229 84 G C 0.313 175.204 174.900 -0.015 0.000 1.320 84 G CA -0.366 44.716 45.100 -0.029 0.000 0.891 84 G HN 1.028 nan 8.290 nan 0.000 0.573 85 G N -1.349 107.428 108.800 -0.038 0.000 2.508 85 G HA2 0.278 4.239 3.960 0.001 0.000 0.220 85 G HA3 0.278 4.239 3.960 0.001 0.000 0.220 85 G C -0.126 174.704 174.900 -0.116 0.000 1.287 85 G CA 0.551 45.612 45.100 -0.064 0.000 0.916 85 G HN 1.461 nan 8.290 nan 0.000 0.574 86 K N 1.243 121.514 120.400 -0.214 0.000 2.295 86 K HA 0.391 4.711 4.320 0.001 0.000 0.270 86 K C 1.125 177.587 176.600 -0.230 0.000 1.011 86 K CA -0.062 55.979 56.287 -0.410 0.000 0.953 86 K CB 0.620 32.524 32.500 -0.994 0.000 0.956 86 K HN 0.603 nan 8.250 nan 0.000 0.477 87 R N 0.990 121.360 120.500 -0.217 0.000 2.553 87 R HA 0.490 4.831 4.340 0.001 0.000 0.263 87 R C -0.303 175.882 176.300 -0.191 0.000 1.066 87 R CA -0.473 55.610 56.100 -0.029 0.000 1.135 87 R CB 0.613 30.921 30.300 0.014 0.000 1.148 87 R HN 0.359 nan 8.270 nan 0.000 0.558 88 F N 0.032 120.025 119.950 0.071 0.000 2.578 88 F HA 0.184 4.712 4.527 0.001 0.000 0.311 88 F C 0.068 175.884 175.800 0.027 0.000 1.094 88 F CA -1.038 57.014 58.000 0.088 0.000 0.923 88 F CB 1.693 40.743 39.000 0.083 0.000 1.230 88 F HN 0.583 nan 8.300 nan 0.000 0.450 89 D N 1.050 121.564 120.400 0.189 0.000 2.478 89 D HA 0.198 4.839 4.640 0.001 0.000 0.269 89 D C 1.025 177.375 176.300 0.084 0.000 1.232 89 D CA -0.457 53.600 54.000 0.095 0.000 1.059 89 D CB 0.468 41.303 40.800 0.060 0.000 1.104 89 D HN 0.509 nan 8.370 nan 0.000 0.566 90 L N -0.814 120.415 121.223 0.011 0.000 2.261 90 L HA -0.123 4.218 4.340 0.001 0.000 0.216 90 L C 1.148 178.090 176.870 0.121 0.000 1.114 90 L CA 0.966 55.787 54.840 -0.032 0.000 0.777 90 L CB -0.606 41.334 42.059 -0.198 0.000 0.910 90 L HN 0.359 nan 8.230 nan 0.000 0.440 91 N N 0.098 118.865 118.700 0.112 0.000 2.314 91 N HA -0.054 4.687 4.740 0.001 0.000 0.200 91 N C 0.259 175.839 175.510 0.116 0.000 1.135 91 N CA 0.118 53.238 53.050 0.117 0.000 0.835 91 N CB -0.068 38.468 38.487 0.083 0.000 0.989 91 N HN 0.173 nan 8.380 nan 0.000 0.478 92 N N 1.012 119.805 118.700 0.155 0.000 2.754 92 N HA -0.190 4.551 4.740 0.001 0.000 0.248 92 N C -1.037 174.632 175.510 0.265 0.000 1.093 92 N CA 0.536 53.710 53.050 0.207 0.000 0.699 92 N CB -0.868 37.677 38.487 0.097 0.000 1.016 92 N HN 0.385 nan 8.380 nan 0.000 0.552 93 R N -0.300 120.323 120.500 0.204 0.000 2.664 93 R HA 0.388 4.728 4.340 0.001 0.000 0.286 93 R C 0.053 176.375 176.300 0.037 0.000 0.967 93 R CA -0.817 55.309 56.100 0.044 0.000 0.933 93 R CB 0.607 30.912 30.300 0.008 0.000 1.146 93 R HN -0.073 nan 8.270 nan 0.000 0.468 94 F N 1.789 121.638 119.950 -0.170 0.000 2.607 94 F HA 0.045 4.573 4.527 0.001 0.000 0.374 94 F C 0.850 176.528 175.800 -0.204 0.000 1.104 94 F CA 0.405 58.193 58.000 -0.354 0.000 1.296 94 F CB 0.155 38.997 39.000 -0.265 0.000 1.085 94 F HN 0.290 nan 8.300 nan 0.000 0.584 95 K N 2.295 122.680 120.400 -0.025 0.000 2.834 95 K HA 0.460 4.780 4.320 0.001 0.000 0.259 95 K C -0.090 176.475 176.600 -0.058 0.000 1.158 95 K CA 0.222 56.498 56.287 -0.019 0.000 1.068 95 K CB 0.419 32.925 32.500 0.010 0.000 1.324 95 K HN 0.941 nan 8.250 nan 0.000 0.552 96 G N 2.171 110.922 108.800 -0.081 0.000 2.681 96 G HA2 -0.197 3.763 3.960 0.001 0.000 0.220 96 G HA3 -0.197 3.763 3.960 0.001 0.000 0.220 96 G C -1.159 173.657 174.900 -0.140 0.000 1.353 96 G CA 0.154 45.202 45.100 -0.087 0.000 0.872 96 G HN 0.645 nan 8.290 nan 0.000 0.557 97 E N -2.215 117.922 120.200 -0.105 0.000 2.437 97 E HA 0.509 4.860 4.350 0.001 0.000 0.280 97 E C -0.992 175.570 176.600 -0.064 0.000 1.044 97 E CA -0.729 55.599 56.400 -0.120 0.000 0.826 97 E CB 1.272 30.885 29.700 -0.146 0.000 1.358 97 E HN 1.095 nan 8.360 nan 0.000 0.459 98 V N 2.251 122.132 119.914 -0.056 0.000 2.415 98 V HA 0.166 4.286 4.120 0.001 0.000 0.267 98 V C 0.903 176.974 176.094 -0.038 0.000 1.042 98 V CA 0.305 62.584 62.300 -0.036 0.000 1.000 98 V CB 0.113 31.914 31.823 -0.037 0.000 1.015 98 V HN 0.792 nan 8.190 nan 0.000 0.478 99 T N 4.196 118.733 114.554 -0.027 0.000 2.802 99 T HA 0.185 4.536 4.350 0.001 0.000 0.305 99 T C -1.556 173.130 174.700 -0.022 0.000 1.053 99 T CA -1.291 60.794 62.100 -0.026 0.000 1.058 99 T CB 0.868 69.725 68.868 -0.018 0.000 0.988 99 T HN 0.416 nan 8.240 nan 0.000 0.539 100 P HA -0.051 nan 4.420 nan 0.000 0.217 100 P C 1.491 178.784 177.300 -0.012 0.000 1.150 100 P CA 0.986 64.076 63.100 -0.018 0.000 0.832 100 P CB 0.068 31.758 31.700 -0.017 0.000 0.787 101 E N 0.497 120.692 120.200 -0.009 0.000 2.072 101 E HA -0.197 4.154 4.350 0.001 0.000 0.191 101 E C 1.840 178.439 176.600 -0.001 0.000 0.985 101 E CA 1.429 57.827 56.400 -0.004 0.000 0.801 101 E CB -0.657 29.042 29.700 -0.003 0.000 0.750 101 E HN 0.225 nan 8.360 nan 0.000 0.452 102 E N 0.167 120.366 120.200 -0.001 0.000 2.058 102 E HA -0.268 4.083 4.350 0.001 0.000 0.194 102 E C 2.149 178.747 176.600 -0.003 0.000 0.997 102 E CA 1.355 57.757 56.400 0.003 0.000 0.801 102 E CB -0.171 29.531 29.700 0.003 0.000 0.746 102 E HN 0.379 nan 8.360 nan 0.000 0.450 103 Q N 0.356 120.149 119.800 -0.012 0.000 2.084 103 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 103 Q C 2.149 178.144 176.000 -0.009 0.000 0.978 103 Q CA 1.450 57.242 55.803 -0.017 0.000 0.844 103 Q CB -0.121 28.605 28.738 -0.021 0.000 0.898 103 Q HN 0.265 nan 8.270 nan 0.000 0.426 104 A N 0.645 123.461 122.820 -0.005 0.000 1.902 104 A HA -0.166 4.154 4.320 0.001 0.000 0.217 104 A C 1.964 179.551 177.584 0.005 0.000 1.181 104 A CA 1.319 53.355 52.037 -0.002 0.000 0.623 104 A CB -0.632 18.366 19.000 -0.003 0.000 0.818 104 A HN 0.484 nan 8.150 nan 0.000 0.443 105 I N -0.331 120.244 120.570 0.008 0.000 2.226 105 I HA -0.260 3.910 4.170 0.001 0.000 0.245 105 I C 2.946 179.082 176.117 0.032 0.000 1.100 105 I CA 1.046 62.356 61.300 0.017 0.000 1.374 105 I CB -0.353 37.660 38.000 0.021 0.000 1.057 105 I HN 0.352 nan 8.210 nan 0.000 0.413 106 A N 0.249 123.085 122.820 0.025 0.000 1.933 106 A HA -0.225 4.096 4.320 0.001 0.000 0.218 106 A C 2.230 179.838 177.584 0.041 0.000 1.175 106 A CA 1.365 53.419 52.037 0.029 0.000 0.628 106 A CB -0.543 18.448 19.000 -0.014 0.000 0.814 106 A HN 0.490 nan 8.150 nan 0.000 0.444 107 Q N -0.350 119.464 119.800 0.023 0.000 2.291 107 Q HA -0.083 4.257 4.340 0.001 0.000 0.205 107 Q C 0.994 177.012 176.000 0.031 0.000 0.970 107 Q CA 0.902 56.719 55.803 0.023 0.000 0.876 107 Q CB -0.163 28.580 28.738 0.008 0.000 0.935 107 Q HN 0.568 nan 8.270 nan 0.000 0.455 108 N N 0.044 118.760 118.700 0.028 0.000 2.515 108 N HA -0.079 4.661 4.740 0.001 0.000 0.185 108 N C 0.128 175.635 175.510 -0.004 0.000 1.109 108 N CA 0.445 53.498 53.050 0.006 0.000 0.903 108 N CB -0.043 38.438 38.487 -0.009 0.000 0.969 108 N HN 0.264 nan 8.380 nan 0.000 0.450 109 H N 1.608 120.635 119.070 -0.073 0.000 2.803 109 H HA 0.066 4.623 4.556 0.001 0.000 0.330 109 H C -1.478 173.763 175.328 -0.145 0.000 1.057 109 H CA -1.280 54.684 56.048 -0.140 0.000 1.458 109 H CB 1.571 31.248 29.762 -0.141 0.000 1.470 109 H HN -0.062 nan 8.280 nan 0.000 0.560 110 P HA -0.186 nan 4.420 nan 0.000 0.216 110 P C 1.303 178.697 177.300 0.156 0.000 1.150 110 P CA 1.157 64.196 63.100 -0.102 0.000 0.843 110 P CB -0.021 31.539 31.700 -0.232 0.000 0.787 111 F N -1.120 118.997 119.950 0.280 0.000 2.202 111 F HA -0.121 4.406 4.527 0.001 0.000 0.301 111 F C 2.231 178.074 175.800 0.070 0.000 1.082 111 F CA 0.515 58.605 58.000 0.150 0.000 1.313 111 F CB -1.869 37.199 39.000 0.113 0.000 1.024 111 F HN -0.186 nan 8.300 nan 0.000 0.495 112 V N -1.153 118.909 119.914 0.246 0.000 2.649 112 V HA -0.170 3.950 4.120 0.001 0.000 0.248 112 V C 2.210 178.354 176.094 0.083 0.000 1.054 112 V CA 0.921 63.293 62.300 0.121 0.000 1.073 112 V CB -0.577 31.294 31.823 0.080 0.000 0.699 112 V HN 0.159 nan 8.190 nan 0.000 0.463 113 Q N 0.800 120.650 119.800 0.083 0.000 1.948 113 Q HA -0.243 4.097 4.340 0.001 0.000 0.205 113 Q C 2.493 178.522 176.000 0.048 0.000 0.992 113 Q CA 2.426 58.259 55.803 0.050 0.000 0.849 113 Q CB -0.441 28.319 28.738 0.036 0.000 0.918 113 Q HN 0.779 nan 8.270 nan 0.000 0.421 114 Q N -0.622 119.216 119.800 0.064 0.000 2.152 114 Q HA -0.210 4.131 4.340 0.001 0.000 0.206 114 Q C 1.905 177.927 176.000 0.037 0.000 0.985 114 Q CA 1.686 57.519 55.803 0.050 0.000 0.863 114 Q CB -0.442 28.335 28.738 0.064 0.000 0.904 114 Q HN 0.370 nan 8.270 nan 0.000 0.422 115 A N 0.666 123.512 122.820 0.044 0.000 1.935 115 A HA 0.262 4.583 4.320 0.001 0.000 0.214 115 A C 0.951 178.543 177.584 0.012 0.000 1.178 115 A CA 0.999 53.050 52.037 0.022 0.000 0.640 115 A CB 0.075 19.087 19.000 0.020 0.000 0.825 115 A HN 0.386 nan 8.150 nan 0.000 0.447 116 L N 0.000 121.233 121.223 0.017 0.000 2.949 116 L HA 0.000 4.340 4.340 0.001 0.000 0.249 116 L CA 0.000 54.846 54.840 0.009 0.000 0.813 116 L CB 0.000 42.061 42.059 0.003 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502