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 3hty_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXASIVGSW VEPVPGLEGQ VQGIKXEEGG DATA SEQUENCE VASSVNXATL VYESWKQEGT KLILTGKSIG NGQTIEFVDT XDIKRLTADS DATA SEQUENCE LVLDNQGXEI RYAKQK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.924 174.900 0.040 0.000 0.946 0 G CA 0.000 45.119 45.100 0.031 0.000 0.502 24 S N 0.221 115.971 115.700 0.084 0.000 2.586 24 S HA 0.508 4.979 4.470 0.001 0.000 0.274 24 S C 0.888 175.566 174.600 0.130 0.000 1.281 24 S CA -0.117 58.136 58.200 0.088 0.000 1.035 24 S CB 0.628 63.870 63.200 0.069 0.000 0.962 24 S HN 1.104 nan 8.310 nan 0.000 0.512 25 I N 4.360 124.981 120.570 0.085 0.000 3.111 25 I HA 0.121 4.292 4.170 0.001 0.000 0.272 25 I C -0.095 176.041 176.117 0.033 0.000 1.268 25 I CA 0.200 61.546 61.300 0.077 0.000 1.467 25 I CB 0.222 38.146 38.000 -0.128 0.000 1.087 25 I HN 0.412 nan 8.210 nan 0.000 0.467 26 V N 2.479 122.351 119.914 -0.071 0.000 2.529 26 V HA 0.463 4.584 4.120 0.001 0.000 0.292 26 V C 0.647 176.659 176.094 -0.137 0.000 1.028 26 V CA 0.771 62.985 62.300 -0.143 0.000 1.074 26 V CB -0.172 31.646 31.823 -0.008 0.000 0.958 26 V HN 0.572 nan 8.190 nan 0.000 0.481 27 G N 3.965 112.622 108.800 -0.239 0.000 2.362 27 G HA2 0.212 4.173 3.960 0.001 0.000 0.288 27 G HA3 0.212 4.173 3.960 0.001 0.000 0.288 27 G C -0.964 173.609 174.900 -0.544 0.000 1.305 27 G CA -0.594 44.253 45.100 -0.422 0.000 0.910 27 G HN 0.603 nan 8.290 nan 0.000 0.518 28 S N -0.288 115.032 115.700 -0.634 0.000 2.442 28 S HA 0.665 5.136 4.470 0.001 0.000 0.297 28 S C -1.284 172.890 174.600 -0.710 0.000 1.131 28 S CA -0.194 57.708 58.200 -0.497 0.000 1.092 28 S CB 0.715 63.741 63.200 -0.290 0.000 0.998 28 S HN 0.450 nan 8.310 nan 0.000 0.478 29 W N 2.867 123.980 121.300 -0.312 0.000 2.538 29 W HA 0.606 5.266 4.660 0.000 0.000 0.322 29 W C -0.352 175.895 176.519 -0.454 0.000 1.028 29 W CA -0.822 56.292 57.345 -0.384 0.000 1.228 29 W CB 1.334 30.427 29.460 -0.611 0.000 1.356 29 W HN 0.523 nan 8.180 nan 0.000 0.452 30 V N 0.183 120.166 119.914 0.114 0.000 3.102 30 V HA 0.816 4.936 4.120 0.001 0.000 0.312 30 V C -0.667 175.667 176.094 0.399 0.000 1.135 30 V CA -1.268 61.153 62.300 0.202 0.000 1.022 30 V CB 1.955 33.831 31.823 0.087 0.000 1.056 30 V HN 0.643 nan 8.190 nan 0.000 0.436 31 E N 1.285 121.688 120.200 0.340 0.000 2.393 31 E HA 0.690 5.040 4.350 0.001 0.000 0.273 31 E C -3.219 173.456 176.600 0.125 0.000 0.918 31 E CA -2.481 54.043 56.400 0.207 0.000 0.773 31 E CB 2.248 32.026 29.700 0.128 0.000 1.275 31 E HN 0.468 nan 8.360 nan 0.000 0.451 32 P HA -0.001 nan 4.420 nan 0.000 0.268 32 P C -0.471 176.859 177.300 0.051 0.000 1.205 32 P CA -0.324 62.809 63.100 0.054 0.000 0.771 32 P CB 0.569 32.289 31.700 0.035 0.000 0.858 33 V N 6.408 126.350 119.914 0.047 0.000 2.446 33 V HA 0.081 4.201 4.120 0.001 0.000 0.276 33 V C -1.827 174.283 176.094 0.027 0.000 1.030 33 V CA -1.194 61.131 62.300 0.041 0.000 1.033 33 V CB -0.045 31.801 31.823 0.038 0.000 0.993 33 V HN 0.565 nan 8.190 nan 0.000 0.477 34 P HA 0.156 nan 4.420 nan 0.000 0.262 34 P C 1.012 178.318 177.300 0.011 0.000 1.182 34 P CA 1.373 64.480 63.100 0.011 0.000 0.761 34 P CB 0.491 32.195 31.700 0.006 0.000 0.795 35 G N 2.543 111.348 108.800 0.008 0.000 2.184 35 G HA2 -0.247 3.713 3.960 0.001 0.000 0.264 35 G HA3 -0.247 3.713 3.960 0.001 0.000 0.264 35 G C -0.081 174.824 174.900 0.009 0.000 0.975 35 G CA -0.171 44.934 45.100 0.007 0.000 0.642 35 G HN 0.505 nan 8.290 nan 0.000 0.536 36 L N 0.820 122.051 121.223 0.013 0.000 2.462 36 L HA 0.662 5.002 4.340 0.001 0.000 0.255 36 L C 0.661 177.540 176.870 0.015 0.000 1.076 36 L CA -0.290 54.558 54.840 0.014 0.000 0.920 36 L CB 0.937 43.005 42.059 0.016 0.000 1.214 36 L HN 0.329 nan 8.230 nan 0.000 0.472 37 E N 1.147 121.354 120.200 0.012 0.000 2.465 37 E HA 0.386 4.736 4.350 0.001 0.000 0.260 37 E C 1.317 177.925 176.600 0.013 0.000 0.980 37 E CA 0.557 56.964 56.400 0.012 0.000 0.927 37 E CB 0.589 30.295 29.700 0.009 0.000 0.934 37 E HN 0.950 nan 8.360 nan 0.000 0.459 38 G N 1.429 110.238 108.800 0.015 0.000 2.225 38 G HA2 -0.225 3.735 3.960 0.001 0.000 0.254 38 G HA3 -0.225 3.735 3.960 0.001 0.000 0.254 38 G C 0.531 175.441 174.900 0.018 0.000 0.988 38 G CA 0.415 45.524 45.100 0.014 0.000 0.625 38 G HN 0.728 nan 8.290 nan 0.000 0.527 39 Q N 0.234 120.046 119.800 0.021 0.000 2.227 39 Q HA 0.625 4.966 4.340 0.001 0.000 0.245 39 Q C 0.312 176.334 176.000 0.035 0.000 0.926 39 Q CA 0.028 55.847 55.803 0.026 0.000 0.895 39 Q CB 2.381 31.134 28.738 0.026 0.000 1.230 39 Q HN 1.039 nan 8.270 nan 0.000 0.450 40 V N -0.978 118.960 119.914 0.041 0.000 2.962 40 V HA 0.757 4.878 4.120 0.001 0.000 0.313 40 V C -1.013 175.122 176.094 0.069 0.000 1.099 40 V CA -0.864 61.471 62.300 0.058 0.000 0.971 40 V CB 2.085 33.941 31.823 0.055 0.000 1.028 40 V HN 0.907 nan 8.190 nan 0.000 0.430 41 Q N 2.186 122.047 119.800 0.102 0.000 2.456 41 Q HA 0.970 5.311 4.340 0.001 0.000 0.284 41 Q C -0.315 175.786 176.000 0.169 0.000 1.061 41 Q CA -0.365 55.509 55.803 0.118 0.000 0.799 41 Q CB 2.463 31.273 28.738 0.120 0.000 1.445 41 Q HN 1.718 nan 8.270 nan 0.000 0.411 42 G N 0.498 109.383 108.800 0.141 0.000 2.512 42 G HA2 0.351 4.311 3.960 0.001 0.000 0.181 42 G HA3 0.351 4.311 3.960 0.001 0.000 0.181 42 G C -1.999 172.903 174.900 0.004 0.000 1.173 42 G CA -0.343 44.803 45.100 0.077 0.000 0.988 42 G HN 0.809 nan 8.290 nan 0.000 0.485 43 I N 0.539 120.987 120.570 -0.202 0.000 2.656 43 I HA 0.666 4.837 4.170 0.001 0.000 0.292 43 I C -0.478 175.549 176.117 -0.150 0.000 1.144 43 I CA -0.810 60.389 61.300 -0.169 0.000 1.038 43 I CB 2.098 39.869 38.000 -0.382 0.000 1.244 43 I HN 0.692 nan 8.210 nan 0.000 0.420 47 E N 0.225 120.576 120.200 0.252 0.000 2.452 47 E HA 0.175 4.525 4.350 0.001 0.000 0.261 47 E C 0.923 177.611 176.600 0.147 0.000 0.987 47 E CA 1.713 58.245 56.400 0.219 0.000 0.926 47 E CB 0.856 30.630 29.700 0.122 0.000 0.934 47 E HN 0.850 nan 8.360 nan 0.000 0.452 48 G N 2.040 110.883 108.800 0.072 0.000 2.195 48 G HA2 -0.244 3.717 3.960 0.001 0.000 0.224 48 G HA3 -0.244 3.717 3.960 0.001 0.000 0.224 48 G C 0.881 175.728 174.900 -0.089 0.000 0.990 48 G CA 0.171 45.266 45.100 -0.007 0.000 0.639 48 G HN 1.184 nan 8.290 nan 0.000 0.514 49 G N -1.875 106.835 108.800 -0.149 0.000 2.175 49 G HA2 -0.020 3.941 3.960 0.001 0.000 0.244 49 G HA3 -0.020 3.941 3.960 0.001 0.000 0.244 49 G C 0.526 175.334 174.900 -0.154 0.000 0.982 49 G CA 0.586 45.393 45.100 -0.489 0.000 0.641 49 G HN 1.634 nan 8.290 nan 0.000 0.527 50 V N 1.242 121.222 119.914 0.110 0.000 2.614 50 V HA 0.613 4.734 4.120 0.001 0.000 0.291 50 V C 0.804 177.111 176.094 0.355 0.000 1.049 50 V CA 0.511 62.915 62.300 0.174 0.000 1.038 50 V CB 1.307 33.201 31.823 0.119 0.000 0.980 50 V HN 1.267 nan 8.190 nan 0.000 0.481 51 A N 4.255 127.255 122.820 0.300 0.000 2.401 51 A HA 0.938 5.258 4.320 0.001 0.000 0.310 51 A C -0.246 177.452 177.584 0.191 0.000 1.075 51 A CA -0.353 51.834 52.037 0.250 0.000 0.746 51 A CB 1.942 21.096 19.000 0.257 0.000 1.277 51 A HN 1.079 nan 8.150 nan 0.000 0.425 52 S N 0.355 116.145 115.700 0.150 0.000 2.546 52 S HA 0.698 5.169 4.470 0.001 0.000 0.274 52 S C -0.417 174.293 174.600 0.184 0.000 1.121 52 S CA -0.572 57.726 58.200 0.164 0.000 0.887 52 S CB 1.316 64.576 63.200 0.100 0.000 1.094 52 S HN 0.768 nan 8.310 nan 0.000 0.474 53 S N 1.090 116.929 115.700 0.231 0.000 2.564 53 S HA 0.413 4.884 4.470 0.001 0.000 0.278 53 S C -0.235 174.440 174.600 0.125 0.000 1.333 53 S CA -0.559 57.783 58.200 0.237 0.000 1.048 53 S CB 0.550 63.872 63.200 0.203 0.000 0.900 53 S HN 0.652 nan 8.310 nan 0.000 0.505 54 V N 5.148 125.125 119.914 0.105 0.000 2.328 54 V HA 0.367 4.487 4.120 0.001 0.000 0.278 54 V C 0.362 176.499 176.094 0.072 0.000 1.021 54 V CA -0.579 61.757 62.300 0.059 0.000 0.838 54 V CB 0.335 32.170 31.823 0.021 0.000 0.999 54 V HN 1.048 nan 8.190 nan 0.000 0.447 58 T N 0.472 115.033 114.554 0.012 0.000 2.976 58 T HA 0.307 4.658 4.350 0.001 0.000 0.257 58 T C 0.538 175.235 174.700 -0.004 0.000 1.051 58 T CA 0.729 62.831 62.100 0.003 0.000 1.141 58 T CB -0.156 68.709 68.868 -0.005 0.000 0.881 58 T HN 0.243 nan 8.240 nan 0.000 0.461 59 L N 2.606 123.815 121.223 -0.022 0.000 2.257 59 L HA 0.412 4.753 4.340 0.001 0.000 0.290 59 L C -0.975 175.856 176.870 -0.066 0.000 1.044 59 L CA -0.568 54.226 54.840 -0.077 0.000 0.810 59 L CB 1.448 43.404 42.059 -0.172 0.000 1.193 59 L HN -0.035 nan 8.230 nan 0.000 0.425 60 V N 4.391 124.283 119.914 -0.037 0.000 2.277 60 V HA 0.236 4.356 4.120 0.001 0.000 0.269 60 V C -0.263 175.813 176.094 -0.030 0.000 1.036 60 V CA -0.647 61.649 62.300 -0.007 0.000 0.821 60 V CB 0.405 32.234 31.823 0.010 0.000 1.052 60 V HN 0.398 nan 8.190 nan 0.000 0.462 61 Y N 2.624 123.006 120.300 0.138 0.000 2.379 61 Y HA 0.215 4.766 4.550 0.001 0.000 0.337 61 Y C 1.377 177.304 175.900 0.045 0.000 1.238 61 Y CA 0.107 58.278 58.100 0.119 0.000 1.405 61 Y CB 1.070 39.624 38.460 0.158 0.000 1.310 61 Y HN 0.633 nan 8.280 nan 0.000 0.569 62 E N -0.055 120.269 120.200 0.206 0.000 2.502 62 E HA 0.127 4.477 4.350 0.001 0.000 0.206 62 E C -0.454 176.214 176.600 0.113 0.000 0.821 62 E CA 0.345 56.803 56.400 0.098 0.000 1.354 62 E CB 0.788 30.482 29.700 -0.009 0.000 1.336 62 E HN 0.513 nan 8.360 nan 0.000 0.675 63 S N 0.049 115.831 115.700 0.137 0.000 2.596 63 S HA 0.598 5.069 4.470 0.001 0.000 0.270 63 S C -1.739 172.991 174.600 0.218 0.000 1.155 63 S CA -1.097 57.176 58.200 0.122 0.000 0.827 63 S CB 1.504 64.701 63.200 -0.005 0.000 1.130 63 S HN 0.315 nan 8.310 nan 0.000 0.467 64 W N 0.764 122.074 121.300 0.017 0.000 3.031 64 W HA 0.824 5.484 4.660 0.001 0.000 0.337 64 W C -1.749 174.776 176.519 0.011 0.000 1.187 64 W CA -0.855 56.496 57.345 0.010 0.000 1.166 64 W CB 1.351 30.805 29.460 -0.010 0.000 1.437 64 W HN 1.047 nan 8.180 nan 0.000 0.551 65 K N 1.910 122.345 120.400 0.059 0.000 2.543 65 K HA 0.236 4.556 4.320 0.001 0.000 0.255 65 K C -1.695 174.992 176.600 0.145 0.000 0.934 65 K CA -0.369 55.843 56.287 -0.125 0.000 0.810 65 K CB 3.007 35.439 32.500 -0.114 0.000 1.315 65 K HN 0.655 nan 8.250 nan 0.000 0.433 66 Q N 3.083 122.973 119.800 0.149 0.000 2.331 66 Q HA 0.270 4.610 4.340 0.001 0.000 0.267 66 Q C -1.398 174.654 176.000 0.087 0.000 1.006 66 Q CA -0.470 55.444 55.803 0.186 0.000 0.818 66 Q CB 1.682 30.595 28.738 0.291 0.000 1.276 66 Q HN 0.568 nan 8.270 nan 0.000 0.450 67 E N 3.393 123.631 120.200 0.063 0.000 2.437 67 E HA 0.352 4.702 4.350 0.001 0.000 0.238 67 E C 0.081 176.703 176.600 0.036 0.000 0.969 67 E CA -0.048 56.374 56.400 0.037 0.000 0.759 67 E CB 1.307 31.020 29.700 0.023 0.000 1.283 67 E HN 1.018 nan 8.360 nan 0.000 0.416 68 G N 2.449 111.271 108.800 0.038 0.000 2.565 68 G HA2 -0.429 3.532 3.960 0.001 0.000 0.295 68 G HA3 -0.429 3.532 3.960 0.001 0.000 0.295 68 G C 1.021 175.939 174.900 0.029 0.000 1.165 68 G CA 0.593 45.711 45.100 0.030 0.000 0.977 68 G HN 0.557 nan 8.290 nan 0.000 0.546 69 T N -0.936 113.630 114.554 0.019 0.000 3.129 69 T HA 0.468 4.818 4.350 0.001 0.000 0.251 69 T C 0.747 175.455 174.700 0.014 0.000 1.117 69 T CA 1.291 63.398 62.100 0.011 0.000 1.034 69 T CB 0.145 69.015 68.868 0.003 0.000 0.968 69 T HN 0.569 nan 8.240 nan 0.000 0.526 70 K N 1.341 121.756 120.400 0.026 0.000 2.211 70 K HA 0.616 4.937 4.320 0.001 0.000 0.275 70 K C -0.714 175.918 176.600 0.053 0.000 1.024 70 K CA -0.855 55.452 56.287 0.033 0.000 0.887 70 K CB 1.305 33.824 32.500 0.032 0.000 1.084 70 K HN 0.358 nan 8.250 nan 0.000 0.463 71 L N 3.390 124.647 121.223 0.056 0.000 2.322 71 L HA 0.631 4.971 4.340 0.001 0.000 0.281 71 L C -1.098 175.834 176.870 0.103 0.000 1.014 71 L CA -0.663 54.232 54.840 0.092 0.000 0.815 71 L CB 1.146 43.240 42.059 0.059 0.000 1.247 71 L HN 0.601 nan 8.230 nan 0.000 0.421 72 I N 6.044 126.692 120.570 0.131 0.000 2.362 72 I HA 0.439 4.609 4.170 0.001 0.000 0.289 72 I C -0.682 175.542 176.117 0.179 0.000 0.994 72 I CA -0.113 61.265 61.300 0.130 0.000 1.158 72 I CB 1.438 39.491 38.000 0.089 0.000 1.315 72 I HN 0.406 nan 8.210 nan 0.000 0.451 73 L N 5.798 127.158 121.223 0.228 0.000 2.346 73 L HA 0.756 5.097 4.340 0.001 0.000 0.276 73 L C 0.154 177.241 176.870 0.361 0.000 1.006 73 L CA -0.531 54.494 54.840 0.308 0.000 0.817 73 L CB 2.123 44.384 42.059 0.338 0.000 1.272 73 L HN 0.677 nan 8.230 nan 0.000 0.421 74 T N -0.683 114.004 114.554 0.222 0.000 2.916 74 T HA 0.961 5.311 4.350 0.001 0.000 0.292 74 T C -0.178 174.303 174.700 -0.364 0.000 1.064 74 T CA -0.195 61.830 62.100 -0.126 0.000 1.011 74 T CB 2.567 71.369 68.868 -0.110 0.000 1.152 74 T HN 0.929 nan 8.240 nan 0.000 0.510 75 G N 0.853 109.017 108.800 -1.060 0.000 2.360 75 G HA2 0.496 4.456 3.960 0.001 0.000 0.276 75 G HA3 0.496 4.456 3.960 0.001 0.000 0.276 75 G C -2.009 172.306 174.900 -0.975 0.000 1.256 75 G CA -0.576 44.027 45.100 -0.828 0.000 0.890 75 G HN 1.015 nan 8.290 nan 0.000 0.486 76 K N -1.266 118.918 120.400 -0.359 0.000 2.435 76 K HA 0.795 5.115 4.320 0.001 0.000 0.251 76 K C -1.278 175.451 176.600 0.214 0.000 0.954 76 K CA -0.822 55.444 56.287 -0.034 0.000 0.820 76 K CB 2.250 34.725 32.500 -0.042 0.000 1.292 76 K HN 0.687 nan 8.250 nan 0.000 0.436 77 S N 2.240 118.076 115.700 0.228 0.000 2.498 77 S HA 0.463 4.934 4.470 0.001 0.000 0.317 77 S C -0.575 174.063 174.600 0.063 0.000 1.090 77 S CA -0.891 57.386 58.200 0.129 0.000 1.089 77 S CB 0.232 63.485 63.200 0.088 0.000 0.997 77 S HN 0.561 nan 8.310 nan 0.000 0.470 78 I N 4.687 125.278 120.570 0.035 0.000 2.312 78 I HA 0.663 4.834 4.170 0.001 0.000 0.291 78 I C 0.800 176.925 176.117 0.013 0.000 1.031 78 I CA -0.119 61.194 61.300 0.022 0.000 1.293 78 I CB 1.091 39.101 38.000 0.017 0.000 1.403 78 I HN 0.799 nan 8.210 nan 0.000 0.484 79 G N 3.770 112.577 108.800 0.012 0.000 2.355 79 G HA2 0.128 4.089 3.960 0.001 0.000 0.296 79 G HA3 0.128 4.089 3.960 0.001 0.000 0.296 79 G C -0.595 174.309 174.900 0.006 0.000 1.507 79 G CA -0.885 44.218 45.100 0.006 0.000 0.823 79 G HN 0.494 nan 8.290 nan 0.000 0.569 80 N N -0.819 117.883 118.700 0.003 0.000 2.735 80 N HA -0.215 4.525 4.740 0.001 0.000 0.248 80 N C 1.537 177.050 175.510 0.005 0.000 1.083 80 N CA 2.568 55.620 53.050 0.003 0.000 0.703 80 N CB -1.099 37.390 38.487 0.003 0.000 1.005 80 N HN 2.502 nan 8.380 nan 0.000 0.550 81 G N -2.732 106.071 108.800 0.006 0.000 2.166 81 G HA2 -0.158 3.803 3.960 0.001 0.000 0.260 81 G HA3 -0.158 3.803 3.960 0.001 0.000 0.260 81 G C 0.060 174.964 174.900 0.008 0.000 0.986 81 G CA 1.927 47.030 45.100 0.006 0.000 0.683 81 G HN 1.207 nan 8.290 nan 0.000 0.527 82 Q N -1.582 118.224 119.800 0.010 0.000 2.501 82 Q HA 0.853 5.194 4.340 0.001 0.000 0.288 82 Q C -0.371 175.639 176.000 0.017 0.000 1.051 82 Q CA 0.175 55.986 55.803 0.012 0.000 0.788 82 Q CB 1.395 30.142 28.738 0.014 0.000 1.469 82 Q HN 0.850 nan 8.270 nan 0.000 0.416 83 T N 1.584 116.148 114.554 0.018 0.000 2.791 83 T HA 0.701 5.051 4.350 0.001 0.000 0.288 83 T C -0.484 174.232 174.700 0.028 0.000 0.999 83 T CA -0.128 61.986 62.100 0.023 0.000 0.952 83 T CB -0.088 68.789 68.868 0.015 0.000 0.938 83 T HN 0.541 nan 8.240 nan 0.000 0.444 84 I N 2.589 123.189 120.570 0.049 0.000 2.436 84 I HA 0.327 4.498 4.170 0.001 0.000 0.289 84 I C 0.281 176.451 176.117 0.087 0.000 1.010 84 I CA -1.032 60.305 61.300 0.061 0.000 1.098 84 I CB 1.857 39.898 38.000 0.069 0.000 1.266 84 I HN 0.371 nan 8.210 nan 0.000 0.434 85 E N 5.495 125.714 120.200 0.032 0.000 2.373 85 E HA 0.292 4.642 4.350 0.001 0.000 0.267 85 E C -0.998 175.632 176.600 0.052 0.000 1.032 85 E CA 0.185 56.561 56.400 -0.040 0.000 0.889 85 E CB 1.319 30.976 29.700 -0.073 0.000 0.984 85 E HN 0.393 nan 8.360 nan 0.000 0.425 86 F N -1.227 118.728 119.950 0.007 0.000 2.620 86 F HA 0.665 5.192 4.527 0.001 0.000 0.320 86 F C -0.847 174.978 175.800 0.041 0.000 1.069 86 F CA -1.286 56.725 58.000 0.018 0.000 0.953 86 F CB 0.989 39.995 39.000 0.010 0.000 1.322 86 F HN -0.027 nan 8.300 nan 0.000 0.479 87 V N 1.988 122.093 119.914 0.318 0.000 2.445 87 V HA 0.310 4.431 4.120 0.001 0.000 0.283 87 V C -1.492 174.772 176.094 0.283 0.000 1.014 87 V CA -0.556 61.884 62.300 0.234 0.000 0.852 87 V CB 1.112 32.999 31.823 0.108 0.000 1.021 87 V HN 0.705 nan 8.190 nan 0.000 0.435 88 D N 2.937 123.559 120.400 0.370 0.000 2.280 88 D HA 0.612 5.253 4.640 0.001 0.000 0.236 88 D C 0.307 176.712 176.300 0.175 0.000 1.082 88 D CA 0.113 54.257 54.000 0.240 0.000 0.834 88 D CB 2.132 43.075 40.800 0.238 0.000 1.100 88 D HN 0.449 nan 8.370 nan 0.000 0.486 92 I N 2.712 123.264 120.570 -0.030 0.000 2.337 92 I HA 0.123 4.294 4.170 0.001 0.000 0.291 92 I C 1.452 177.539 176.117 -0.049 0.000 1.046 92 I CA -0.284 60.982 61.300 -0.056 0.000 1.324 92 I CB 0.820 38.786 38.000 -0.058 0.000 1.409 92 I HN 0.084 nan 8.210 nan 0.000 0.494 93 K N 4.805 125.169 120.400 -0.061 0.000 2.308 93 K HA 0.195 4.516 4.320 0.001 0.000 0.197 93 K C 0.551 177.122 176.600 -0.049 0.000 1.049 93 K CA 0.314 56.572 56.287 -0.048 0.000 0.991 93 K CB 0.115 32.586 32.500 -0.049 0.000 0.836 93 K HN 0.402 nan 8.250 nan 0.000 0.500 94 R N 0.382 120.840 120.500 -0.069 0.000 2.584 94 R HA 0.418 4.758 4.340 0.001 0.000 0.276 94 R C -2.094 174.149 176.300 -0.095 0.000 1.046 94 R CA -0.599 55.464 56.100 -0.062 0.000 0.906 94 R CB 1.091 31.360 30.300 -0.053 0.000 1.215 94 R HN -0.025 nan 8.270 nan 0.000 0.449 95 L N 3.488 124.675 121.223 -0.060 0.000 2.611 95 L HA 0.580 4.921 4.340 0.001 0.000 0.263 95 L C -1.317 175.565 176.870 0.019 0.000 0.969 95 L CA 0.212 55.014 54.840 -0.063 0.000 0.894 95 L CB 1.782 43.798 42.059 -0.072 0.000 1.229 95 L HN 0.905 nan 8.230 nan 0.000 0.416 96 T N 0.710 115.308 114.554 0.075 0.000 2.773 96 T HA 0.761 5.111 4.350 0.001 0.000 0.278 96 T C 1.039 175.847 174.700 0.180 0.000 1.011 96 T CA -0.163 61.998 62.100 0.102 0.000 1.014 96 T CB 1.313 70.228 68.868 0.079 0.000 1.293 96 T HN 0.591 nan 8.240 nan 0.000 0.554 97 A N 0.009 122.901 122.820 0.120 0.000 2.019 97 A HA 0.013 4.334 4.320 0.001 0.000 0.219 97 A C 1.639 179.285 177.584 0.103 0.000 1.164 97 A CA 1.647 53.741 52.037 0.095 0.000 0.644 97 A CB -0.788 18.235 19.000 0.038 0.000 0.805 97 A HN 0.835 nan 8.150 nan 0.000 0.449 98 D N -1.478 119.010 120.400 0.147 0.000 2.454 98 D HA 0.184 4.824 4.640 0.001 0.000 0.214 98 D C -0.199 176.286 176.300 0.308 0.000 1.088 98 D CA 0.475 54.564 54.000 0.147 0.000 0.855 98 D CB 0.597 41.450 40.800 0.088 0.000 1.025 98 D HN 0.265 nan 8.370 nan 0.000 0.502 99 S N 0.321 116.235 115.700 0.356 0.000 2.549 99 S HA 0.605 5.076 4.470 0.001 0.000 0.280 99 S C -1.299 173.305 174.600 0.006 0.000 1.109 99 S CA -0.682 57.678 58.200 0.267 0.000 0.905 99 S CB 2.692 65.960 63.200 0.112 0.000 1.081 99 S HN 0.069 nan 8.310 nan 0.000 0.477 100 L N 2.685 123.766 121.223 -0.237 0.000 2.476 100 L HA 0.739 5.080 4.340 0.001 0.000 0.269 100 L C -1.754 174.967 176.870 -0.249 0.000 0.965 100 L CA -0.356 54.166 54.840 -0.530 0.000 0.845 100 L CB 1.574 42.807 42.059 -1.376 0.000 1.259 100 L HN 0.498 nan 8.230 nan 0.000 0.403 101 V N 6.201 126.000 119.914 -0.191 0.000 2.448 101 V HA 0.577 4.698 4.120 0.001 0.000 0.295 101 V C -0.254 175.758 176.094 -0.136 0.000 1.025 101 V CA -0.485 61.728 62.300 -0.144 0.000 0.859 101 V CB 1.691 33.455 31.823 -0.098 0.000 0.988 101 V HN 0.638 nan 8.190 nan 0.000 0.431 102 L N 3.400 124.541 121.223 -0.136 0.000 2.354 102 L HA 0.664 5.005 4.340 0.001 0.000 0.269 102 L C -0.936 175.885 176.870 -0.081 0.000 1.005 102 L CA -0.609 54.172 54.840 -0.099 0.000 0.819 102 L CB 2.278 44.286 42.059 -0.085 0.000 1.311 102 L HN 0.549 nan 8.230 nan 0.000 0.423 103 D N 1.853 122.220 120.400 -0.054 0.000 2.414 103 D HA 0.150 4.790 4.640 0.001 0.000 0.232 103 D C -0.828 175.456 176.300 -0.026 0.000 1.070 103 D CA -0.299 53.676 54.000 -0.042 0.000 0.839 103 D CB 0.948 41.728 40.800 -0.033 0.000 1.079 103 D HN 0.352 nan 8.370 nan 0.000 0.521 104 N N 3.441 122.124 118.700 -0.027 0.000 2.699 104 N HA 0.125 4.866 4.740 0.001 0.000 0.232 104 N C -0.630 174.872 175.510 -0.014 0.000 1.027 104 N CA -0.131 52.912 53.050 -0.012 0.000 0.920 104 N CB 0.077 38.558 38.487 -0.011 0.000 1.148 104 N HN 0.455 nan 8.380 nan 0.000 0.509 105 Q N 1.226 121.021 119.800 -0.008 0.000 2.453 105 Q HA -0.202 4.138 4.340 0.001 0.000 0.294 105 Q C 0.415 176.406 176.000 -0.015 0.000 1.295 105 Q CA 0.920 56.718 55.803 -0.009 0.000 0.853 105 Q CB -1.873 26.861 28.738 -0.007 0.000 1.193 105 Q HN 1.032 nan 8.270 nan 0.000 0.461 109 I N 3.699 124.167 120.570 -0.170 0.000 2.389 109 I HA 0.460 4.631 4.170 0.001 0.000 0.288 109 I C -0.167 175.740 176.117 -0.350 0.000 0.999 109 I CA -0.655 60.466 61.300 -0.298 0.000 1.129 109 I CB 1.714 39.511 38.000 -0.338 0.000 1.288 109 I HN 0.301 nan 8.210 nan 0.000 0.444 110 R N 5.901 126.191 120.500 -0.349 0.000 2.288 110 R HA 0.482 4.823 4.340 0.001 0.000 0.326 110 R C -1.745 174.419 176.300 -0.226 0.000 0.959 110 R CA -0.460 55.500 56.100 -0.232 0.000 0.834 110 R CB 0.800 31.030 30.300 -0.118 0.000 1.157 110 R HN 0.410 nan 8.270 nan 0.000 0.470 111 Y N 1.530 121.822 120.300 -0.013 0.000 2.446 111 Y HA 0.608 5.159 4.550 0.001 0.000 0.338 111 Y C 0.223 176.245 175.900 0.203 0.000 1.055 111 Y CA -0.834 57.321 58.100 0.091 0.000 1.101 111 Y CB 2.283 40.803 38.460 0.100 0.000 1.221 111 Y HN 0.647 nan 8.280 nan 0.000 0.460 112 A N 2.337 125.424 122.820 0.444 0.000 2.340 112 A HA 0.657 4.978 4.320 0.001 0.000 0.331 112 A C -0.792 176.971 177.584 0.299 0.000 1.140 112 A CA -1.006 51.234 52.037 0.338 0.000 0.801 112 A CB 0.929 20.032 19.000 0.171 0.000 1.234 112 A HN 0.616 nan 8.150 nan 0.000 0.469 113 K N 1.278 121.732 120.400 0.090 0.000 2.379 113 K HA 0.113 4.433 4.320 0.001 0.000 0.284 113 K C 0.094 176.541 176.600 -0.255 0.000 1.044 113 K CA 0.448 56.477 56.287 -0.430 0.000 0.974 113 K CB 0.332 32.537 32.500 -0.491 0.000 0.962 113 K HN 0.669 nan 8.250 nan 0.000 0.474 114 Q N 2.956 122.570 119.800 -0.310 0.000 2.323 114 Q HA 0.219 4.559 4.340 0.001 0.000 0.257 114 Q C -0.339 175.542 176.000 -0.198 0.000 1.022 114 Q CA -0.307 55.383 55.803 -0.187 0.000 0.919 114 Q CB 0.520 29.158 28.738 -0.166 0.000 1.220 114 Q HN 0.668 nan 8.270 nan 0.000 0.427 115 K N 0.000 120.319 120.400 -0.134 0.000 2.780 115 K HA 0.000 4.321 4.320 0.001 0.000 0.191 115 K CA 0.000 56.217 56.287 -0.116 0.000 0.838 115 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543