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_I DATA FIRST_RESID 23 DATA SEQUENCE ASIVGSWVEP VPGLEGQVQG IKXEEGGVAS SVNXATLVYE SWKQEGTKLI DATA SEQUENCE LTGKSIGNGQ TIEFVDTXDI KRLTADSLVL DNQGXEIRYA KQ 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.627 177.584 0.072 0.000 1.274 23 A CA 0.000 52.074 52.037 0.061 0.000 0.836 23 A CB 0.000 19.048 19.000 0.080 0.000 0.831 24 S N 0.634 116.383 115.700 0.081 0.000 2.578 24 S HA 0.576 5.046 4.470 -0.000 0.000 0.283 24 S C 0.819 175.497 174.600 0.130 0.000 1.195 24 S CA -0.206 58.044 58.200 0.084 0.000 1.050 24 S CB 0.875 64.112 63.200 0.063 0.000 1.012 24 S HN 1.137 nan 8.310 nan 0.000 0.511 25 I N 4.156 124.772 120.570 0.076 0.000 3.251 25 I HA 0.164 4.334 4.170 -0.000 0.000 0.277 25 I C -0.137 175.985 176.117 0.008 0.000 1.268 25 I CA 0.230 61.571 61.300 0.068 0.000 1.449 25 I CB 0.272 38.174 38.000 -0.164 0.000 1.083 25 I HN 0.405 nan 8.210 nan 0.000 0.464 26 V N 2.479 122.348 119.914 -0.075 0.000 2.529 26 V HA 0.504 4.624 4.120 -0.000 0.000 0.292 26 V C 0.659 176.668 176.094 -0.142 0.000 1.028 26 V CA 0.736 62.956 62.300 -0.135 0.000 1.074 26 V CB -0.173 31.650 31.823 0.001 0.000 0.958 26 V HN 0.561 nan 8.190 nan 0.000 0.481 27 G N 3.999 112.656 108.800 -0.238 0.000 2.362 27 G HA2 0.211 4.171 3.960 -0.000 0.000 0.288 27 G HA3 0.211 4.171 3.960 -0.000 0.000 0.288 27 G C -0.963 173.644 174.900 -0.488 0.000 1.305 27 G CA -0.568 44.301 45.100 -0.384 0.000 0.910 27 G HN 0.613 nan 8.290 nan 0.000 0.518 28 S N -0.298 115.064 115.700 -0.563 0.000 2.437 28 S HA 0.640 5.110 4.470 -0.000 0.000 0.305 28 S C -1.282 172.944 174.600 -0.624 0.000 1.109 28 S CA -0.211 57.728 58.200 -0.435 0.000 1.099 28 S CB 0.834 63.886 63.200 -0.248 0.000 1.004 28 S HN 0.455 nan 8.310 nan 0.000 0.475 29 W N 3.018 124.185 121.300 -0.221 0.000 2.471 29 W HA 0.601 5.261 4.660 -0.000 0.000 0.318 29 W C -0.193 176.253 176.519 -0.122 0.000 1.034 29 W CA -0.747 56.463 57.345 -0.225 0.000 1.224 29 W CB 1.243 30.418 29.460 -0.474 0.000 1.335 29 W HN 0.533 nan 8.180 nan 0.000 0.452 30 V N 0.297 120.384 119.914 0.288 0.000 3.141 30 V HA 0.828 4.948 4.120 -0.000 0.000 0.312 30 V C -0.649 175.624 176.094 0.298 0.000 1.157 30 V CA -1.269 61.193 62.300 0.271 0.000 1.041 30 V CB 1.973 33.858 31.823 0.102 0.000 1.071 30 V HN 0.638 nan 8.190 nan 0.000 0.441 31 E N 0.663 120.976 120.200 0.189 0.000 2.433 31 E HA 0.671 5.021 4.350 -0.000 0.000 0.278 31 E C -3.258 173.376 176.600 0.057 0.000 0.976 31 E CA -2.397 54.053 56.400 0.084 0.000 0.793 31 E CB 2.021 31.721 29.700 0.001 0.000 1.311 31 E HN 0.459 nan 8.360 nan 0.000 0.460 32 P HA 0.008 nan 4.420 nan 0.000 0.269 32 P C -0.518 176.798 177.300 0.025 0.000 1.209 32 P CA -0.315 62.799 63.100 0.023 0.000 0.776 32 P CB 0.517 32.223 31.700 0.010 0.000 0.876 33 V N 5.795 125.725 119.914 0.027 0.000 2.455 33 V HA 0.139 4.259 4.120 -0.000 0.000 0.273 33 V C -1.875 174.229 176.094 0.017 0.000 1.045 33 V CA -1.424 60.892 62.300 0.027 0.000 0.976 33 V CB 0.257 32.097 31.823 0.028 0.000 0.993 33 V HN 0.560 nan 8.190 nan 0.000 0.475 34 P HA 0.189 nan 4.420 nan 0.000 0.264 34 P C 1.032 178.337 177.300 0.008 0.000 1.193 34 P CA 1.328 64.433 63.100 0.008 0.000 0.763 34 P CB 0.572 32.276 31.700 0.006 0.000 0.810 35 G N 1.892 110.696 108.800 0.005 0.000 2.234 35 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 35 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 35 G C -0.060 174.844 174.900 0.006 0.000 0.987 35 G CA -0.220 44.883 45.100 0.005 0.000 0.625 35 G HN 0.462 nan 8.290 nan 0.000 0.532 36 L N 0.440 121.668 121.223 0.008 0.000 2.334 36 L HA 0.466 4.806 4.340 -0.000 0.000 0.275 36 L C 1.527 178.402 176.870 0.007 0.000 1.036 36 L CA -1.096 53.749 54.840 0.009 0.000 0.807 36 L CB 1.122 43.188 42.059 0.012 0.000 1.231 36 L HN -0.044 nan 8.230 nan 0.000 0.438 37 E N 1.940 122.143 120.200 0.006 0.000 2.106 37 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 37 E C 1.296 177.899 176.600 0.005 0.000 0.984 37 E CA 1.360 57.763 56.400 0.005 0.000 0.806 37 E CB 0.294 29.996 29.700 0.004 0.000 0.750 37 E HN 0.934 nan 8.360 nan 0.000 0.458 38 G N -0.049 108.755 108.800 0.006 0.000 3.873 38 G HA2 0.032 3.992 3.960 -0.000 0.000 0.232 38 G HA3 0.032 3.992 3.960 -0.000 0.000 0.232 38 G C 0.143 175.048 174.900 0.009 0.000 1.097 38 G CA -0.376 44.728 45.100 0.006 0.000 0.889 38 G HN -0.009 nan 8.290 nan 0.000 0.532 39 Q N 0.688 120.495 119.800 0.011 0.000 2.354 39 Q HA 0.546 4.886 4.340 -0.000 0.000 0.244 39 Q C 0.269 176.281 176.000 0.020 0.000 0.969 39 Q CA -0.294 55.518 55.803 0.015 0.000 0.885 39 Q CB 2.250 30.998 28.738 0.017 0.000 1.241 39 Q HN 0.369 nan 8.270 nan 0.000 0.461 40 V N -1.139 118.789 119.914 0.024 0.000 2.960 40 V HA 0.809 4.929 4.120 -0.000 0.000 0.315 40 V C -1.020 175.102 176.094 0.047 0.000 1.087 40 V CA -1.003 61.318 62.300 0.036 0.000 0.982 40 V CB 1.861 33.703 31.823 0.033 0.000 1.039 40 V HN 0.847 nan 8.190 nan 0.000 0.437 41 Q N 1.844 121.685 119.800 0.069 0.000 2.456 41 Q HA 0.955 5.295 4.340 -0.000 0.000 0.283 41 Q C -0.317 175.760 176.000 0.127 0.000 1.084 41 Q CA -0.358 55.497 55.803 0.087 0.000 0.801 41 Q CB 2.536 31.328 28.738 0.090 0.000 1.434 41 Q HN 1.667 nan 8.270 nan 0.000 0.419 42 G N 0.723 109.592 108.800 0.114 0.000 2.452 42 G HA2 0.342 4.302 3.960 -0.000 0.000 0.224 42 G HA3 0.342 4.302 3.960 -0.000 0.000 0.224 42 G C -1.738 173.144 174.900 -0.029 0.000 1.208 42 G CA -0.763 44.398 45.100 0.101 0.000 0.946 42 G HN 0.607 nan 8.290 nan 0.000 0.481 43 I N 1.101 121.572 120.570 -0.165 0.000 2.499 43 I HA 0.445 4.615 4.170 -0.000 0.000 0.288 43 I C 0.025 176.053 176.117 -0.148 0.000 1.048 43 I CA -0.667 60.498 61.300 -0.225 0.000 1.062 43 I CB 2.298 39.997 38.000 -0.502 0.000 1.238 43 I HN 0.633 nan 8.210 nan 0.000 0.426 47 E N 0.278 120.640 120.200 0.271 0.000 2.568 47 E HA 0.096 4.446 4.350 -0.000 0.000 0.262 47 E C 0.984 177.683 176.600 0.165 0.000 0.961 47 E CA 1.939 58.483 56.400 0.240 0.000 0.945 47 E CB 0.729 30.508 29.700 0.130 0.000 0.924 47 E HN 0.857 nan 8.360 nan 0.000 0.467 48 G N 2.116 110.964 108.800 0.079 0.000 2.213 48 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 48 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 48 G C 0.886 175.698 174.900 -0.147 0.000 0.991 48 G CA 0.238 45.323 45.100 -0.025 0.000 0.629 48 G HN 1.246 nan 8.290 nan 0.000 0.517 49 G N -1.941 106.713 108.800 -0.245 0.000 2.195 49 G HA2 0.014 3.974 3.960 -0.000 0.000 0.224 49 G HA3 0.014 3.974 3.960 -0.000 0.000 0.224 49 G C 0.459 175.203 174.900 -0.259 0.000 0.990 49 G CA 0.505 45.211 45.100 -0.657 0.000 0.639 49 G HN 1.609 nan 8.290 nan 0.000 0.514 50 V N 1.524 121.479 119.914 0.067 0.000 2.555 50 V HA 0.613 4.733 4.120 -0.000 0.000 0.286 50 V C 0.803 177.105 176.094 0.346 0.000 1.044 50 V CA 0.547 62.938 62.300 0.151 0.000 1.026 50 V CB 1.199 33.088 31.823 0.109 0.000 0.981 50 V HN 1.201 nan 8.190 nan 0.000 0.480 51 A N 4.553 127.558 122.820 0.308 0.000 2.374 51 A HA 0.951 5.271 4.320 -0.000 0.000 0.317 51 A C -0.177 177.527 177.584 0.201 0.000 1.094 51 A CA -0.297 51.920 52.037 0.300 0.000 0.765 51 A CB 1.906 21.123 19.000 0.362 0.000 1.268 51 A HN 1.065 nan 8.150 nan 0.000 0.438 52 S N 0.284 116.077 115.700 0.155 0.000 2.588 52 S HA 0.732 5.202 4.470 -0.000 0.000 0.275 52 S C -0.430 174.261 174.600 0.151 0.000 1.130 52 S CA -0.565 57.724 58.200 0.150 0.000 0.855 52 S CB 1.305 64.562 63.200 0.096 0.000 1.116 52 S HN 0.773 nan 8.310 nan 0.000 0.472 53 S N 0.799 116.614 115.700 0.192 0.000 2.580 53 S HA 0.483 4.953 4.470 -0.000 0.000 0.274 53 S C -0.361 174.301 174.600 0.104 0.000 1.329 53 S CA -0.608 57.710 58.200 0.196 0.000 1.036 53 S CB 0.802 64.143 63.200 0.236 0.000 0.919 53 S HN 0.650 nan 8.310 nan 0.000 0.515 54 V N 5.514 125.475 119.914 0.078 0.000 2.311 54 V HA 0.353 4.473 4.120 -0.000 0.000 0.275 54 V C 0.124 176.257 176.094 0.064 0.000 1.022 54 V CA -0.684 61.645 62.300 0.049 0.000 0.830 54 V CB -0.303 31.532 31.823 0.020 0.000 1.012 54 V HN 0.993 nan 8.190 nan 0.000 0.452 58 T N 0.752 115.339 114.554 0.056 0.000 2.821 58 T HA 0.136 4.486 4.350 -0.000 0.000 0.267 58 T C 0.252 174.988 174.700 0.060 0.000 1.046 58 T CA 1.234 63.363 62.100 0.049 0.000 1.139 58 T CB -0.256 68.636 68.868 0.040 0.000 0.871 58 T HN 0.135 nan 8.240 nan 0.000 0.454 59 L N 1.803 123.076 121.223 0.083 0.000 2.272 59 L HA 0.418 4.758 4.340 -0.000 0.000 0.289 59 L C -0.603 176.323 176.870 0.093 0.000 1.032 59 L CA -0.363 54.532 54.840 0.092 0.000 0.810 59 L CB 1.660 43.811 42.059 0.153 0.000 1.205 59 L HN -0.109 nan 8.230 nan 0.000 0.422 60 V N 4.486 124.408 119.914 0.013 0.000 2.305 60 V HA 0.327 4.447 4.120 -0.000 0.000 0.275 60 V C -0.451 175.580 176.094 -0.105 0.000 1.020 60 V CA -0.856 61.450 62.300 0.010 0.000 0.811 60 V CB 0.308 32.129 31.823 -0.004 0.000 1.031 60 V HN 0.437 nan 8.190 nan 0.000 0.439 61 Y N 2.415 122.770 120.300 0.091 0.000 2.336 61 Y HA 0.228 4.778 4.550 -0.000 0.000 0.331 61 Y C 1.414 177.327 175.900 0.021 0.000 1.211 61 Y CA 0.260 58.399 58.100 0.066 0.000 1.346 61 Y CB 1.242 39.773 38.460 0.117 0.000 1.271 61 Y HN 0.635 nan 8.280 nan 0.000 0.538 62 E N 0.380 120.648 120.200 0.112 0.000 2.441 62 E HA 0.116 4.466 4.350 -0.000 0.000 0.207 62 E C -0.343 176.311 176.600 0.091 0.000 0.803 62 E CA 0.337 56.770 56.400 0.054 0.000 1.240 62 E CB 0.807 30.476 29.700 -0.052 0.000 1.233 62 E HN 0.505 nan 8.360 nan 0.000 0.590 63 S N 0.233 116.007 115.700 0.123 0.000 2.570 63 S HA 0.556 5.026 4.470 -0.000 0.000 0.270 63 S C -1.784 172.945 174.600 0.215 0.000 1.149 63 S CA -1.081 57.184 58.200 0.107 0.000 0.837 63 S CB 1.474 64.666 63.200 -0.014 0.000 1.124 63 S HN 0.321 nan 8.310 nan 0.000 0.465 64 W N 0.521 121.846 121.300 0.041 0.000 3.127 64 W HA 0.790 5.450 4.660 -0.000 0.000 0.330 64 W C -2.076 174.458 176.519 0.025 0.000 1.187 64 W CA -0.911 56.457 57.345 0.038 0.000 1.198 64 W CB 1.071 30.547 29.460 0.028 0.000 1.408 64 W HN 0.835 nan 8.180 nan 0.000 0.529 65 K N 2.089 122.520 120.400 0.052 0.000 2.501 65 K HA 0.210 4.530 4.320 -0.000 0.000 0.252 65 K C -1.181 175.531 176.600 0.187 0.000 0.934 65 K CA -0.759 55.446 56.287 -0.138 0.000 0.797 65 K CB 3.310 35.739 32.500 -0.119 0.000 1.270 65 K HN 0.508 nan 8.250 nan 0.000 0.431 66 Q N 2.922 122.849 119.800 0.212 0.000 2.400 66 Q HA 0.157 4.497 4.340 -0.000 0.000 0.255 66 Q C -1.157 174.905 176.000 0.102 0.000 1.008 66 Q CA -0.334 55.608 55.803 0.232 0.000 0.841 66 Q CB 0.962 29.905 28.738 0.343 0.000 1.220 66 Q HN 0.478 nan 8.270 nan 0.000 0.474 67 E N 3.444 123.686 120.200 0.069 0.000 2.063 67 E HA 0.360 4.710 4.350 -0.000 0.000 0.265 67 E C 0.366 176.988 176.600 0.037 0.000 0.919 67 E CA -0.033 56.389 56.400 0.038 0.000 0.756 67 E CB 1.305 31.019 29.700 0.023 0.000 1.120 67 E HN 0.985 nan 8.360 nan 0.000 0.414 68 G N 3.227 112.048 108.800 0.035 0.000 2.561 68 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.289 68 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.289 68 G C 0.839 175.759 174.900 0.033 0.000 1.169 68 G CA 0.474 45.591 45.100 0.029 0.000 0.980 68 G HN 0.600 nan 8.290 nan 0.000 0.550 69 T N -1.057 113.511 114.554 0.024 0.000 3.186 69 T HA 0.557 4.907 4.350 -0.000 0.000 0.257 69 T C 0.523 175.232 174.700 0.016 0.000 1.029 69 T CA 0.788 62.898 62.100 0.017 0.000 0.916 69 T CB 0.120 68.993 68.868 0.007 0.000 1.041 69 T HN 0.613 nan 8.240 nan 0.000 0.562 70 K N 1.006 121.423 120.400 0.029 0.000 2.164 70 K HA 0.636 4.956 4.320 -0.000 0.000 0.258 70 K C -1.444 175.190 176.600 0.058 0.000 0.951 70 K CA -1.039 55.269 56.287 0.035 0.000 0.844 70 K CB 2.080 34.600 32.500 0.034 0.000 1.099 70 K HN 0.076 nan 8.250 nan 0.000 0.435 71 L N 3.713 124.972 121.223 0.060 0.000 2.313 71 L HA 0.453 4.793 4.340 -0.000 0.000 0.283 71 L C -1.472 175.466 176.870 0.113 0.000 1.013 71 L CA -0.563 54.335 54.840 0.098 0.000 0.816 71 L CB 1.107 43.195 42.059 0.049 0.000 1.236 71 L HN 0.469 nan 8.230 nan 0.000 0.419 72 I N 6.235 126.892 120.570 0.145 0.000 2.355 72 I HA 0.409 4.579 4.170 -0.000 0.000 0.288 72 I C -0.689 175.541 176.117 0.187 0.000 0.999 72 I CA -0.056 61.325 61.300 0.135 0.000 1.163 72 I CB 1.381 39.433 38.000 0.087 0.000 1.316 72 I HN 0.419 nan 8.210 nan 0.000 0.454 73 L N 6.091 127.450 121.223 0.227 0.000 2.313 73 L HA 0.660 5.000 4.340 -0.000 0.000 0.283 73 L C 0.210 177.245 176.870 0.274 0.000 1.013 73 L CA -0.510 54.518 54.840 0.314 0.000 0.816 73 L CB 1.892 44.205 42.059 0.423 0.000 1.236 73 L HN 0.641 nan 8.230 nan 0.000 0.419 74 T N -0.295 114.346 114.554 0.145 0.000 2.888 74 T HA 0.925 5.275 4.350 -0.000 0.000 0.284 74 T C -0.090 174.387 174.700 -0.372 0.000 1.017 74 T CA -0.422 61.604 62.100 -0.123 0.000 1.022 74 T CB 2.269 71.073 68.868 -0.106 0.000 1.013 74 T HN 0.798 nan 8.240 nan 0.000 0.465 75 G N 1.375 109.532 108.800 -1.071 0.000 2.490 75 G HA2 0.645 4.605 3.960 -0.000 0.000 0.308 75 G HA3 0.645 4.605 3.960 -0.000 0.000 0.308 75 G C -1.942 172.200 174.900 -1.263 0.000 1.286 75 G CA -1.051 43.358 45.100 -1.152 0.000 0.825 75 G HN 1.007 nan 8.290 nan 0.000 0.479 76 K N -1.219 118.796 120.400 -0.643 0.000 2.477 76 K HA 0.768 5.088 4.320 -0.000 0.000 0.255 76 K C -0.733 175.945 176.600 0.130 0.000 0.952 76 K CA -0.654 55.525 56.287 -0.180 0.000 0.826 76 K CB 2.147 34.576 32.500 -0.118 0.000 1.331 76 K HN 0.898 nan 8.250 nan 0.000 0.437 77 S N 1.970 117.785 115.700 0.191 0.000 2.537 77 S HA 0.633 5.103 4.470 -0.000 0.000 0.301 77 S C -0.144 174.494 174.600 0.062 0.000 1.092 77 S CA -0.920 57.355 58.200 0.125 0.000 1.048 77 S CB 0.825 64.082 63.200 0.095 0.000 1.053 77 S HN 0.514 nan 8.310 nan 0.000 0.501 78 I N 1.439 122.035 120.570 0.044 0.000 2.474 78 I HA 0.851 5.021 4.170 -0.000 0.000 0.294 78 I C 0.567 176.698 176.117 0.025 0.000 1.005 78 I CA -0.181 61.137 61.300 0.029 0.000 1.113 78 I CB 1.101 39.115 38.000 0.024 0.000 1.289 78 I HN 1.123 nan 8.210 nan 0.000 0.436 79 G N 3.930 112.741 108.800 0.019 0.000 2.404 79 G HA2 0.260 4.220 3.960 -0.000 0.000 0.298 79 G HA3 0.260 4.220 3.960 -0.000 0.000 0.298 79 G C -0.662 174.246 174.900 0.013 0.000 1.577 79 G CA -0.768 44.341 45.100 0.016 0.000 0.847 79 G HN 0.551 nan 8.290 nan 0.000 0.598 80 N N -0.727 117.979 118.700 0.011 0.000 2.747 80 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 80 N C 1.452 176.967 175.510 0.008 0.000 1.107 80 N CA 2.387 55.442 53.050 0.009 0.000 0.707 80 N CB -1.155 37.337 38.487 0.008 0.000 1.054 80 N HN 2.508 nan 8.380 nan 0.000 0.555 81 G N -0.655 108.150 108.800 0.009 0.000 2.225 81 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.267 81 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.267 81 G C -0.077 174.827 174.900 0.007 0.000 1.024 81 G CA 1.207 46.311 45.100 0.007 0.000 0.784 81 G HN 0.642 nan 8.290 nan 0.000 0.507 82 Q N -1.481 118.325 119.800 0.009 0.000 2.553 82 Q HA 0.734 5.074 4.340 -0.000 0.000 0.293 82 Q C -0.845 175.162 176.000 0.012 0.000 1.038 82 Q CA -0.748 55.060 55.803 0.009 0.000 0.777 82 Q CB 2.006 30.750 28.738 0.009 0.000 1.487 82 Q HN 0.167 nan 8.270 nan 0.000 0.426 83 T N 0.974 115.535 114.554 0.011 0.000 2.861 83 T HA 0.636 4.986 4.350 -0.000 0.000 0.287 83 T C -0.863 173.848 174.700 0.018 0.000 1.003 83 T CA -0.478 61.629 62.100 0.013 0.000 0.977 83 T CB 0.688 69.556 68.868 0.001 0.000 0.996 83 T HN 0.324 nan 8.240 nan 0.000 0.448 84 I N 2.710 123.301 120.570 0.036 0.000 2.439 84 I HA 0.315 4.485 4.170 -0.000 0.000 0.285 84 I C -0.009 176.152 176.117 0.074 0.000 1.021 84 I CA -0.982 60.350 61.300 0.053 0.000 1.091 84 I CB 1.742 39.782 38.000 0.067 0.000 1.242 84 I HN 0.413 nan 8.210 nan 0.000 0.439 85 E N 6.051 126.269 120.200 0.029 0.000 2.366 85 E HA 0.433 4.783 4.350 -0.000 0.000 0.266 85 E C -0.903 175.732 176.600 0.060 0.000 1.051 85 E CA -0.028 56.349 56.400 -0.038 0.000 0.884 85 E CB 1.605 31.268 29.700 -0.061 0.000 1.006 85 E HN 0.425 nan 8.360 nan 0.000 0.417 86 F N -1.682 118.243 119.950 -0.041 0.000 2.643 86 F HA 0.693 5.220 4.527 0.000 0.000 0.314 86 F C -1.129 174.665 175.800 -0.009 0.000 1.096 86 F CA -1.240 56.744 58.000 -0.026 0.000 0.953 86 F CB 1.095 40.075 39.000 -0.034 0.000 1.345 86 F HN 0.017 nan 8.300 nan 0.000 0.468 87 V N 1.838 121.915 119.914 0.273 0.000 2.524 87 V HA 0.371 4.491 4.120 -0.000 0.000 0.297 87 V C -1.569 174.682 176.094 0.262 0.000 1.035 87 V CA -0.573 61.844 62.300 0.195 0.000 0.867 87 V CB 1.606 33.480 31.823 0.085 0.000 1.004 87 V HN 0.764 nan 8.190 nan 0.000 0.426 88 D N 2.870 123.454 120.400 0.306 0.000 2.308 88 D HA 0.607 5.247 4.640 -0.000 0.000 0.242 88 D C 0.089 176.485 176.300 0.161 0.000 1.059 88 D CA -0.087 54.044 54.000 0.218 0.000 0.830 88 D CB 2.388 43.333 40.800 0.242 0.000 1.161 88 D HN 0.458 nan 8.370 nan 0.000 0.494 92 I N 2.663 123.219 120.570 -0.022 0.000 2.312 92 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 92 I C 1.512 177.603 176.117 -0.043 0.000 1.031 92 I CA -0.327 60.943 61.300 -0.051 0.000 1.293 92 I CB 0.910 38.873 38.000 -0.060 0.000 1.403 92 I HN 0.067 nan 8.210 nan 0.000 0.484 93 K N 5.307 125.678 120.400 -0.050 0.000 2.242 93 K HA 0.193 4.513 4.320 -0.000 0.000 0.200 93 K C 0.625 177.201 176.600 -0.040 0.000 1.050 93 K CA 0.552 56.817 56.287 -0.038 0.000 0.981 93 K CB 0.286 32.766 32.500 -0.034 0.000 0.795 93 K HN 0.529 nan 8.250 nan 0.000 0.477 94 R N 0.334 120.798 120.500 -0.060 0.000 2.566 94 R HA 0.332 4.672 4.340 -0.000 0.000 0.271 94 R C -2.033 174.211 176.300 -0.094 0.000 1.071 94 R CA -0.606 55.461 56.100 -0.055 0.000 0.915 94 R CB 1.136 31.412 30.300 -0.040 0.000 1.228 94 R HN -0.034 nan 8.270 nan 0.000 0.449 95 L N 3.748 124.932 121.223 -0.065 0.000 2.555 95 L HA 0.505 4.845 4.340 -0.000 0.000 0.264 95 L C -1.265 175.614 176.870 0.015 0.000 0.972 95 L CA 0.139 54.935 54.840 -0.074 0.000 0.876 95 L CB 1.902 43.913 42.059 -0.081 0.000 1.216 95 L HN 0.888 nan 8.230 nan 0.000 0.415 96 T N 0.805 115.404 114.554 0.075 0.000 2.831 96 T HA 0.740 5.090 4.350 -0.000 0.000 0.287 96 T C 1.030 175.839 174.700 0.182 0.000 1.070 96 T CA -0.173 61.989 62.100 0.103 0.000 1.010 96 T CB 1.294 70.209 68.868 0.077 0.000 1.264 96 T HN 0.588 nan 8.240 nan 0.000 0.532 97 A N 0.079 122.970 122.820 0.118 0.000 2.024 97 A HA -0.005 4.315 4.320 -0.000 0.000 0.220 97 A C 1.582 179.221 177.584 0.092 0.000 1.164 97 A CA 1.768 53.859 52.037 0.090 0.000 0.643 97 A CB -0.773 18.250 19.000 0.037 0.000 0.806 97 A HN 0.849 nan 8.150 nan 0.000 0.451 98 D N -1.659 118.824 120.400 0.138 0.000 2.479 98 D HA 0.195 4.835 4.640 -0.000 0.000 0.216 98 D C -0.327 176.147 176.300 0.290 0.000 1.110 98 D CA 0.375 54.454 54.000 0.132 0.000 0.841 98 D CB 0.655 41.501 40.800 0.076 0.000 1.040 98 D HN 0.243 nan 8.370 nan 0.000 0.505 99 S N 0.513 116.428 115.700 0.359 0.000 2.541 99 S HA 0.569 5.039 4.470 -0.000 0.000 0.280 99 S C -1.313 173.309 174.600 0.037 0.000 1.112 99 S CA -0.650 57.722 58.200 0.287 0.000 0.925 99 S CB 2.632 65.904 63.200 0.120 0.000 1.067 99 S HN 0.069 nan 8.310 nan 0.000 0.479 100 L N 3.146 124.241 121.223 -0.213 0.000 2.406 100 L HA 0.760 5.100 4.340 -0.000 0.000 0.272 100 L C -1.635 175.109 176.870 -0.211 0.000 0.980 100 L CA -0.384 54.124 54.840 -0.553 0.000 0.831 100 L CB 1.532 42.750 42.059 -1.402 0.000 1.253 100 L HN 0.483 nan 8.230 nan 0.000 0.406 101 V N 6.298 126.116 119.914 -0.159 0.000 2.487 101 V HA 0.558 4.678 4.120 -0.000 0.000 0.298 101 V C -0.217 175.828 176.094 -0.081 0.000 1.028 101 V CA -0.497 61.750 62.300 -0.087 0.000 0.860 101 V CB 1.684 33.469 31.823 -0.063 0.000 0.991 101 V HN 0.633 nan 8.190 nan 0.000 0.427 102 L N 3.906 125.099 121.223 -0.049 0.000 2.342 102 L HA 0.739 5.079 4.340 -0.000 0.000 0.271 102 L C -0.824 176.033 176.870 -0.022 0.000 1.008 102 L CA -0.483 54.339 54.840 -0.030 0.000 0.818 102 L CB 2.260 44.323 42.059 0.007 0.000 1.296 102 L HN 0.574 nan 8.230 nan 0.000 0.427 103 D N 1.710 122.102 120.400 -0.014 0.000 2.896 103 D HA 0.229 4.869 4.640 -0.000 0.000 0.241 103 D C -1.748 174.552 176.300 0.000 0.000 1.188 103 D CA -0.348 53.645 54.000 -0.011 0.000 0.879 103 D CB 2.428 43.219 40.800 -0.014 0.000 1.553 103 D HN 0.387 nan 8.370 nan 0.000 0.515 104 N N 1.936 120.637 118.700 0.002 0.000 2.491 104 N HA 0.070 4.810 4.740 -0.000 0.000 0.274 104 N C -0.858 174.653 175.510 0.002 0.000 1.023 104 N CA 0.107 53.162 53.050 0.007 0.000 0.902 104 N CB 1.175 39.671 38.487 0.014 0.000 1.267 104 N HN 0.328 nan 8.380 nan 0.000 0.503 105 Q N 1.041 120.842 119.800 0.003 0.000 2.395 105 Q HA -0.100 4.240 4.340 -0.000 0.000 0.326 105 Q C 0.777 176.775 176.000 -0.004 0.000 1.302 105 Q CA 1.401 57.204 55.803 0.000 0.000 0.949 105 Q CB -2.247 26.493 28.738 0.002 0.000 1.204 105 Q HN 1.406 nan 8.270 nan 0.000 0.444 109 I N 1.354 121.870 120.570 -0.091 0.000 2.722 109 I HA 0.462 4.632 4.170 -0.000 0.000 0.295 109 I C -1.542 174.452 176.117 -0.205 0.000 1.161 109 I CA -0.657 60.537 61.300 -0.177 0.000 1.032 109 I CB 1.961 39.825 38.000 -0.227 0.000 1.244 109 I HN 0.498 nan 8.210 nan 0.000 0.421 110 R N 5.768 126.114 120.500 -0.257 0.000 2.445 110 R HA 0.554 4.894 4.340 -0.000 0.000 0.308 110 R C -2.058 174.087 176.300 -0.259 0.000 0.961 110 R CA -0.330 55.664 56.100 -0.176 0.000 0.862 110 R CB 1.517 31.764 30.300 -0.090 0.000 1.144 110 R HN 0.538 nan 8.270 nan 0.000 0.447 111 Y N 1.061 121.357 120.300 -0.007 0.000 2.549 111 Y HA 0.639 5.189 4.550 0.000 0.000 0.339 111 Y C 0.087 176.117 175.900 0.217 0.000 1.053 111 Y CA -0.754 57.405 58.100 0.098 0.000 1.105 111 Y CB 2.342 40.884 38.460 0.137 0.000 1.258 111 Y HN 0.666 nan 8.280 nan 0.000 0.478 112 A N 1.859 124.930 122.820 0.418 0.000 2.337 112 A HA 0.634 4.954 4.320 -0.000 0.000 0.329 112 A C -0.917 176.812 177.584 0.242 0.000 1.146 112 A CA -0.996 51.223 52.037 0.304 0.000 0.800 112 A CB 0.996 20.083 19.000 0.146 0.000 1.220 112 A HN 0.670 nan 8.150 nan 0.000 0.472 113 K N 1.639 122.054 120.400 0.026 0.000 2.416 113 K HA 0.138 4.458 4.320 -0.000 0.000 0.283 113 K C 0.435 176.880 176.600 -0.258 0.000 1.037 113 K CA 0.258 56.265 56.287 -0.465 0.000 0.995 113 K CB 0.318 32.490 32.500 -0.548 0.000 0.938 113 K HN 0.788 nan 8.250 nan 0.000 0.475 114 Q N 0.000 119.624 119.800 -0.293 0.000 2.315 114 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 114 Q CA 0.000 55.698 55.803 -0.175 0.000 1.022 114 Q CB 0.000 28.647 28.738 -0.151 0.000 1.108 114 Q HN 0.000 nan 8.270 nan 0.000 0.481