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_C DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXASIVGSW VEPVPGLEGQ VQGIKXEEGG DATA SEQUENCE VASSVNXATL VYESWKQEGT KLILTGKSIG NGQTIEFVDT XDIKRLTADS DATA SEQUENCE LVLDNQGXEI RYAKQ 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 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.925 174.900 0.041 0.000 0.946 0 G CA 0.000 45.119 45.100 0.032 0.000 0.502 24 S N 0.709 116.464 115.700 0.091 0.000 2.585 24 S HA 0.558 5.028 4.470 0.000 0.000 0.277 24 S C 0.795 175.482 174.600 0.145 0.000 1.241 24 S CA -0.203 58.057 58.200 0.099 0.000 1.041 24 S CB 0.746 63.997 63.200 0.084 0.000 0.987 24 S HN 1.101 nan 8.310 nan 0.000 0.512 25 I N 4.104 124.730 120.570 0.092 0.000 3.684 25 I HA 0.202 4.372 4.170 0.000 0.000 0.304 25 I C -0.246 175.897 176.117 0.043 0.000 1.278 25 I CA 0.106 61.446 61.300 0.066 0.000 1.272 25 I CB 0.258 38.162 38.000 -0.159 0.000 1.029 25 I HN 0.378 nan 8.210 nan 0.000 0.458 26 V N 2.384 122.284 119.914 -0.024 0.000 2.521 26 V HA 0.525 4.645 4.120 0.000 0.000 0.286 26 V C 0.672 176.703 176.094 -0.104 0.000 1.034 26 V CA 0.745 62.990 62.300 -0.093 0.000 1.045 26 V CB -0.024 31.814 31.823 0.026 0.000 0.974 26 V HN 0.565 nan 8.190 nan 0.000 0.480 27 G N 4.083 112.758 108.800 -0.208 0.000 2.356 27 G HA2 0.207 4.167 3.960 0.000 0.000 0.288 27 G HA3 0.207 4.167 3.960 0.000 0.000 0.288 27 G C -0.966 173.642 174.900 -0.487 0.000 1.302 27 G CA -0.556 44.311 45.100 -0.388 0.000 0.887 27 G HN 0.601 nan 8.290 nan 0.000 0.521 28 S N -0.339 115.010 115.700 -0.585 0.000 2.451 28 S HA 0.674 5.144 4.470 0.000 0.000 0.301 28 S C -1.362 172.858 174.600 -0.633 0.000 1.116 28 S CA -0.202 57.737 58.200 -0.435 0.000 1.093 28 S CB 0.854 63.905 63.200 -0.248 0.000 1.017 28 S HN 0.463 nan 8.310 nan 0.000 0.482 29 W N 2.663 123.837 121.300 -0.211 0.000 2.538 29 W HA 0.602 5.262 4.660 0.000 0.000 0.322 29 W C -0.451 176.018 176.519 -0.083 0.000 1.028 29 W CA -0.822 56.393 57.345 -0.217 0.000 1.228 29 W CB 1.355 30.500 29.460 -0.525 0.000 1.356 29 W HN 0.528 nan 8.180 nan 0.000 0.452 30 V N 0.273 120.392 119.914 0.342 0.000 3.040 30 V HA 0.822 4.942 4.120 0.000 0.000 0.312 30 V C -0.622 175.672 176.094 0.335 0.000 1.115 30 V CA -1.288 61.209 62.300 0.328 0.000 0.998 30 V CB 1.867 33.773 31.823 0.139 0.000 1.042 30 V HN 0.648 nan 8.190 nan 0.000 0.433 31 E N 2.026 122.359 120.200 0.220 0.000 2.369 31 E HA 0.736 5.087 4.350 0.000 0.000 0.270 31 E C -3.174 173.457 176.600 0.052 0.000 0.909 31 E CA -2.538 53.906 56.400 0.072 0.000 0.775 31 E CB 2.304 31.961 29.700 -0.072 0.000 1.270 31 E HN 0.476 nan 8.360 nan 0.000 0.445 32 P HA 0.014 nan 4.420 nan 0.000 0.268 32 P C -0.486 176.823 177.300 0.015 0.000 1.205 32 P CA -0.391 62.720 63.100 0.018 0.000 0.771 32 P CB 0.595 32.298 31.700 0.006 0.000 0.858 33 V N 6.090 126.017 119.914 0.021 0.000 2.470 33 V HA 0.108 4.228 4.120 0.000 0.000 0.276 33 V C -1.845 174.255 176.094 0.010 0.000 1.040 33 V CA -1.307 61.006 62.300 0.021 0.000 1.008 33 V CB 0.057 31.895 31.823 0.026 0.000 0.990 33 V HN 0.561 nan 8.190 nan 0.000 0.477 34 P HA 0.152 nan 4.420 nan 0.000 0.262 34 P C 1.049 178.350 177.300 0.002 0.000 1.182 34 P CA 1.394 64.493 63.100 -0.002 0.000 0.761 34 P CB 0.486 32.183 31.700 -0.005 0.000 0.795 35 G N 2.580 111.380 108.800 0.000 0.000 2.245 35 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 35 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 35 G C -0.047 174.856 174.900 0.004 0.000 0.985 35 G CA -0.122 44.978 45.100 0.001 0.000 0.625 35 G HN 0.506 nan 8.290 nan 0.000 0.536 36 L N 1.301 122.528 121.223 0.006 0.000 2.408 36 L HA 0.404 4.744 4.340 0.000 0.000 0.257 36 L C 0.497 177.372 176.870 0.008 0.000 1.053 36 L CA -0.641 54.204 54.840 0.008 0.000 0.922 36 L CB 1.460 43.526 42.059 0.011 0.000 1.261 36 L HN 0.292 nan 8.230 nan 0.000 0.458 37 E N 1.852 122.056 120.200 0.006 0.000 2.502 37 E HA 0.121 4.471 4.350 0.000 0.000 0.261 37 E C 1.223 177.828 176.600 0.007 0.000 0.974 37 E CA 1.206 57.609 56.400 0.006 0.000 0.936 37 E CB 0.603 30.305 29.700 0.004 0.000 0.926 37 E HN 0.772 nan 8.360 nan 0.000 0.459 38 G N 3.325 112.130 108.800 0.008 0.000 2.225 38 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 38 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 38 G C 0.074 174.981 174.900 0.012 0.000 0.988 38 G CA 0.209 45.314 45.100 0.009 0.000 0.625 38 G HN 0.519 nan 8.290 nan 0.000 0.527 39 Q N 0.162 119.971 119.800 0.015 0.000 2.226 39 Q HA 0.695 5.035 4.340 0.000 0.000 0.256 39 Q C 0.437 176.453 176.000 0.027 0.000 0.962 39 Q CA -0.116 55.699 55.803 0.020 0.000 0.887 39 Q CB 2.306 31.056 28.738 0.020 0.000 1.282 39 Q HN 1.088 nan 8.270 nan 0.000 0.449 40 V N -1.318 118.616 119.914 0.034 0.000 3.074 40 V HA 0.823 4.943 4.120 0.000 0.000 0.314 40 V C -0.895 175.237 176.094 0.063 0.000 1.117 40 V CA -0.844 61.485 62.300 0.049 0.000 1.014 40 V CB 2.164 34.019 31.823 0.052 0.000 1.057 40 V HN 0.899 nan 8.190 nan 0.000 0.438 41 Q N 1.608 121.463 119.800 0.091 0.000 2.511 41 Q HA 0.932 5.272 4.340 0.000 0.000 0.289 41 Q C -0.398 175.707 176.000 0.175 0.000 1.021 41 Q CA -0.367 55.504 55.803 0.113 0.000 0.785 41 Q CB 2.248 31.049 28.738 0.105 0.000 1.472 41 Q HN 1.805 nan 8.270 nan 0.000 0.411 42 G N 0.341 109.251 108.800 0.183 0.000 2.399 42 G HA2 0.392 4.352 3.960 0.000 0.000 0.256 42 G HA3 0.392 4.352 3.960 0.000 0.000 0.256 42 G C -1.756 173.202 174.900 0.097 0.000 1.236 42 G CA -0.626 44.601 45.100 0.211 0.000 0.914 42 G HN 0.628 nan 8.290 nan 0.000 0.482 43 I N 0.658 121.197 120.570 -0.052 0.000 2.619 43 I HA 0.490 4.660 4.170 0.000 0.000 0.292 43 I C -0.156 175.897 176.117 -0.107 0.000 1.100 43 I CA -0.740 60.482 61.300 -0.129 0.000 1.043 43 I CB 2.527 40.294 38.000 -0.389 0.000 1.239 43 I HN 0.649 nan 8.210 nan 0.000 0.420 47 E N -0.414 119.940 120.200 0.256 0.000 2.413 47 E HA 0.356 4.706 4.350 0.000 0.000 0.263 47 E C 0.961 177.644 176.600 0.137 0.000 1.015 47 E CA 1.229 57.755 56.400 0.210 0.000 0.916 47 E CB 0.933 30.705 29.700 0.120 0.000 0.947 47 E HN 0.908 nan 8.360 nan 0.000 0.440 48 G N 0.902 109.734 108.800 0.053 0.000 2.194 48 G HA2 -0.176 3.784 3.960 0.000 0.000 0.236 48 G HA3 -0.176 3.784 3.960 0.000 0.000 0.236 48 G C 1.130 175.979 174.900 -0.085 0.000 0.987 48 G CA 0.423 45.516 45.100 -0.011 0.000 0.635 48 G HN 1.838 nan 8.290 nan 0.000 0.520 49 G N -1.903 106.806 108.800 -0.152 0.000 2.195 49 G HA2 -0.031 3.929 3.960 0.000 0.000 0.246 49 G HA3 -0.031 3.929 3.960 0.000 0.000 0.246 49 G C 0.555 175.376 174.900 -0.131 0.000 0.984 49 G CA 0.607 45.425 45.100 -0.471 0.000 0.633 49 G HN 1.648 nan 8.290 nan 0.000 0.525 50 V N 1.357 121.346 119.914 0.126 0.000 2.572 50 V HA 0.580 4.700 4.120 0.000 0.000 0.291 50 V C 0.828 177.147 176.094 0.375 0.000 1.039 50 V CA 0.565 62.980 62.300 0.190 0.000 1.055 50 V CB 1.236 33.135 31.823 0.126 0.000 0.969 50 V HN 1.240 nan 8.190 nan 0.000 0.482 51 A N 4.454 127.468 122.820 0.323 0.000 2.374 51 A HA 0.943 5.263 4.320 0.000 0.000 0.317 51 A C -0.205 177.496 177.584 0.195 0.000 1.094 51 A CA -0.310 51.883 52.037 0.260 0.000 0.765 51 A CB 1.915 21.081 19.000 0.277 0.000 1.268 51 A HN 1.084 nan 8.150 nan 0.000 0.438 52 S N 0.311 116.100 115.700 0.148 0.000 2.556 52 S HA 0.702 5.173 4.470 0.000 0.000 0.271 52 S C -0.462 174.251 174.600 0.187 0.000 1.135 52 S CA -0.564 57.736 58.200 0.167 0.000 0.858 52 S CB 1.315 64.578 63.200 0.105 0.000 1.114 52 S HN 0.768 nan 8.310 nan 0.000 0.468 53 S N 1.069 116.913 115.700 0.240 0.000 2.564 53 S HA 0.437 4.907 4.470 0.000 0.000 0.278 53 S C -0.268 174.415 174.600 0.137 0.000 1.333 53 S CA -0.580 57.770 58.200 0.249 0.000 1.048 53 S CB 0.669 64.009 63.200 0.234 0.000 0.900 53 S HN 0.649 nan 8.310 nan 0.000 0.505 54 V N 5.207 125.193 119.914 0.120 0.000 2.328 54 V HA 0.350 4.470 4.120 0.000 0.000 0.278 54 V C 0.398 176.544 176.094 0.088 0.000 1.021 54 V CA -0.522 61.826 62.300 0.079 0.000 0.838 54 V CB 0.288 32.145 31.823 0.057 0.000 0.999 54 V HN 1.046 nan 8.190 nan 0.000 0.447 58 T N 0.498 115.063 114.554 0.018 0.000 2.894 58 T HA 0.270 4.620 4.350 0.000 0.000 0.258 58 T C 0.574 175.273 174.700 -0.001 0.000 1.043 58 T CA 0.840 62.944 62.100 0.008 0.000 1.141 58 T CB -0.175 68.694 68.868 0.001 0.000 0.873 58 T HN 0.255 nan 8.240 nan 0.000 0.449 59 L N 2.304 123.520 121.223 -0.011 0.000 2.264 59 L HA 0.428 4.768 4.340 0.000 0.000 0.289 59 L C -1.021 175.809 176.870 -0.066 0.000 1.044 59 L CA -0.589 54.209 54.840 -0.070 0.000 0.807 59 L CB 1.587 43.572 42.059 -0.124 0.000 1.192 59 L HN -0.050 nan 8.230 nan 0.000 0.425 60 V N 4.358 124.229 119.914 -0.073 0.000 2.284 60 V HA 0.245 4.365 4.120 0.000 0.000 0.274 60 V C -0.411 175.632 176.094 -0.085 0.000 1.023 60 V CA -0.671 61.609 62.300 -0.033 0.000 0.808 60 V CB 0.522 32.342 31.823 -0.005 0.000 1.035 60 V HN 0.400 nan 8.190 nan 0.000 0.445 61 Y N 2.607 122.982 120.300 0.126 0.000 2.397 61 Y HA 0.197 4.748 4.550 0.000 0.000 0.335 61 Y C 1.385 177.309 175.900 0.041 0.000 1.213 61 Y CA 0.179 58.343 58.100 0.105 0.000 1.391 61 Y CB 1.020 39.563 38.460 0.138 0.000 1.293 61 Y HN 0.637 nan 8.280 nan 0.000 0.557 62 E N 0.199 120.506 120.200 0.179 0.000 2.441 62 E HA 0.126 4.476 4.350 0.000 0.000 0.207 62 E C -0.317 176.354 176.600 0.118 0.000 0.803 62 E CA 0.356 56.811 56.400 0.091 0.000 1.240 62 E CB 0.759 30.450 29.700 -0.014 0.000 1.233 62 E HN 0.522 nan 8.360 nan 0.000 0.590 63 S N 0.026 115.813 115.700 0.145 0.000 2.625 63 S HA 0.621 5.091 4.470 0.000 0.000 0.271 63 S C -1.776 172.973 174.600 0.248 0.000 1.161 63 S CA -1.080 57.206 58.200 0.143 0.000 0.820 63 S CB 1.588 64.791 63.200 0.005 0.000 1.137 63 S HN 0.317 nan 8.310 nan 0.000 0.470 64 W N 0.485 121.795 121.300 0.017 0.000 3.118 64 W HA 0.817 5.477 4.660 0.000 0.000 0.328 64 W C -1.895 174.627 176.519 0.006 0.000 1.239 64 W CA -0.818 56.532 57.345 0.009 0.000 1.176 64 W CB 1.176 30.627 29.460 -0.016 0.000 1.433 64 W HN 1.089 nan 8.180 nan 0.000 0.562 65 K N 1.878 122.319 120.400 0.069 0.000 2.557 65 K HA 0.206 4.526 4.320 0.000 0.000 0.257 65 K C -1.680 174.987 176.600 0.113 0.000 0.933 65 K CA -0.366 55.832 56.287 -0.149 0.000 0.820 65 K CB 2.949 35.353 32.500 -0.159 0.000 1.330 65 K HN 0.639 nan 8.250 nan 0.000 0.432 66 Q N 2.952 122.825 119.800 0.121 0.000 2.271 66 Q HA 0.257 4.597 4.340 0.000 0.000 0.258 66 Q C -1.293 174.745 176.000 0.064 0.000 0.936 66 Q CA -0.414 55.482 55.803 0.154 0.000 0.909 66 Q CB 1.460 30.337 28.738 0.231 0.000 1.253 66 Q HN 0.537 nan 8.270 nan 0.000 0.440 67 E N 3.187 123.418 120.200 0.051 0.000 2.235 67 E HA 0.380 4.730 4.350 0.000 0.000 0.252 67 E C 0.033 176.650 176.600 0.028 0.000 0.886 67 E CA -0.082 56.335 56.400 0.029 0.000 0.767 67 E CB 1.470 31.181 29.700 0.019 0.000 1.205 67 E HN 1.007 nan 8.360 nan 0.000 0.421 68 G N 2.699 111.514 108.800 0.025 0.000 2.591 68 G HA2 -0.412 3.548 3.960 0.000 0.000 0.298 68 G HA3 -0.412 3.548 3.960 0.000 0.000 0.298 68 G C 0.898 175.812 174.900 0.024 0.000 1.195 68 G CA 0.608 45.720 45.100 0.021 0.000 0.989 68 G HN 0.625 nan 8.290 nan 0.000 0.551 69 T N -0.849 113.715 114.554 0.017 0.000 3.163 69 T HA 0.480 4.830 4.350 0.000 0.000 0.252 69 T C 0.619 175.326 174.700 0.012 0.000 1.056 69 T CA 0.802 62.908 62.100 0.011 0.000 0.947 69 T CB 0.218 69.088 68.868 0.003 0.000 1.016 69 T HN 0.498 nan 8.240 nan 0.000 0.554 70 K N 1.368 121.782 120.400 0.023 0.000 2.110 70 K HA 0.579 4.899 4.320 0.000 0.000 0.263 70 K C -0.991 175.637 176.600 0.046 0.000 0.975 70 K CA -0.961 55.343 56.287 0.028 0.000 0.895 70 K CB 2.173 34.692 32.500 0.030 0.000 1.060 70 K HN 0.182 nan 8.250 nan 0.000 0.448 71 L N 3.373 124.626 121.223 0.049 0.000 2.349 71 L HA 0.474 4.814 4.340 0.000 0.000 0.278 71 L C -0.986 175.944 176.870 0.100 0.000 0.996 71 L CA -0.391 54.498 54.840 0.081 0.000 0.825 71 L CB 1.024 43.104 42.059 0.036 0.000 1.243 71 L HN 0.519 nan 8.230 nan 0.000 0.412 72 I N 6.222 126.870 120.570 0.130 0.000 2.321 72 I HA 0.383 4.553 4.170 0.000 0.000 0.291 72 I C -0.697 175.533 176.117 0.188 0.000 0.998 72 I CA -0.383 60.997 61.300 0.134 0.000 1.227 72 I CB 1.140 39.195 38.000 0.091 0.000 1.368 72 I HN 0.441 nan 8.210 nan 0.000 0.466 73 L N 6.047 127.412 121.223 0.237 0.000 2.365 73 L HA 0.631 4.971 4.340 0.000 0.000 0.273 73 L C 0.044 177.137 176.870 0.372 0.000 1.000 73 L CA -0.499 54.539 54.840 0.329 0.000 0.819 73 L CB 2.258 44.548 42.059 0.385 0.000 1.284 73 L HN 0.615 nan 8.230 nan 0.000 0.418 74 T N -0.766 113.912 114.554 0.207 0.000 2.916 74 T HA 0.968 5.318 4.350 0.000 0.000 0.292 74 T C -0.180 174.240 174.700 -0.466 0.000 1.064 74 T CA -0.160 61.820 62.100 -0.200 0.000 1.011 74 T CB 2.611 71.394 68.868 -0.142 0.000 1.152 74 T HN 0.946 nan 8.240 nan 0.000 0.510 75 G N 0.780 108.900 108.800 -1.134 0.000 2.367 75 G HA2 0.476 4.437 3.960 0.000 0.000 0.272 75 G HA3 0.476 4.437 3.960 0.000 0.000 0.272 75 G C -2.010 172.332 174.900 -0.930 0.000 1.271 75 G CA -0.498 44.112 45.100 -0.817 0.000 0.893 75 G HN 1.036 nan 8.290 nan 0.000 0.485 76 K N -1.197 119.001 120.400 -0.337 0.000 2.469 76 K HA 0.781 5.101 4.320 0.000 0.000 0.254 76 K C -1.276 175.442 176.600 0.198 0.000 0.939 76 K CA -0.788 55.488 56.287 -0.020 0.000 0.812 76 K CB 2.280 34.755 32.500 -0.041 0.000 1.301 76 K HN 0.661 nan 8.250 nan 0.000 0.433 77 S N 2.796 118.632 115.700 0.226 0.000 2.498 77 S HA 0.445 4.915 4.470 0.000 0.000 0.317 77 S C -0.508 174.126 174.600 0.056 0.000 1.090 77 S CA -0.883 57.385 58.200 0.114 0.000 1.089 77 S CB 0.169 63.404 63.200 0.059 0.000 0.997 77 S HN 0.568 nan 8.310 nan 0.000 0.470 78 I N 4.902 125.490 120.570 0.030 0.000 2.297 78 I HA 0.622 4.792 4.170 0.000 0.000 0.291 78 I C 0.792 176.916 176.117 0.011 0.000 1.033 78 I CA -0.093 61.218 61.300 0.019 0.000 1.253 78 I CB 0.993 39.002 38.000 0.015 0.000 1.396 78 I HN 0.777 nan 8.210 nan 0.000 0.476 79 G N 3.756 112.562 108.800 0.011 0.000 2.387 79 G HA2 0.164 4.124 3.960 0.000 0.000 0.294 79 G HA3 0.164 4.124 3.960 0.000 0.000 0.294 79 G C -0.605 174.298 174.900 0.005 0.000 1.509 79 G CA -0.826 44.277 45.100 0.005 0.000 0.806 79 G HN 0.477 nan 8.290 nan 0.000 0.546 80 N N -0.797 117.905 118.700 0.003 0.000 2.735 80 N HA -0.207 4.533 4.740 0.000 0.000 0.248 80 N C 1.458 176.971 175.510 0.005 0.000 1.083 80 N CA 2.520 55.572 53.050 0.003 0.000 0.703 80 N CB -1.118 37.370 38.487 0.002 0.000 1.005 80 N HN 2.473 nan 8.380 nan 0.000 0.550 81 G N -0.846 107.957 108.800 0.005 0.000 2.179 81 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 81 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 81 G C -0.135 174.770 174.900 0.007 0.000 1.010 81 G CA 1.042 46.145 45.100 0.006 0.000 0.736 81 G HN 0.626 nan 8.290 nan 0.000 0.513 82 Q N -1.262 118.544 119.800 0.009 0.000 2.456 82 Q HA 0.667 5.007 4.340 0.000 0.000 0.284 82 Q C -1.074 174.936 176.000 0.016 0.000 1.061 82 Q CA -0.715 55.095 55.803 0.012 0.000 0.799 82 Q CB 2.099 30.845 28.738 0.014 0.000 1.445 82 Q HN 0.143 nan 8.270 nan 0.000 0.411 83 T N 1.647 116.212 114.554 0.017 0.000 2.815 83 T HA 0.583 4.933 4.350 0.000 0.000 0.289 83 T C -0.706 174.011 174.700 0.028 0.000 1.000 83 T CA -0.353 61.761 62.100 0.022 0.000 0.958 83 T CB 0.261 69.138 68.868 0.014 0.000 0.944 83 T HN 0.313 nan 8.240 nan 0.000 0.442 84 I N 2.613 123.214 120.570 0.050 0.000 2.418 84 I HA 0.320 4.490 4.170 0.000 0.000 0.287 84 I C 0.278 176.452 176.117 0.095 0.000 1.008 84 I CA -0.998 60.340 61.300 0.063 0.000 1.104 84 I CB 1.778 39.820 38.000 0.070 0.000 1.264 84 I HN 0.369 nan 8.210 nan 0.000 0.438 85 E N 5.792 126.013 120.200 0.036 0.000 2.373 85 E HA 0.285 4.635 4.350 0.000 0.000 0.267 85 E C -1.004 175.626 176.600 0.050 0.000 1.032 85 E CA 0.172 56.549 56.400 -0.038 0.000 0.889 85 E CB 1.297 30.954 29.700 -0.072 0.000 0.984 85 E HN 0.389 nan 8.360 nan 0.000 0.425 86 F N -0.992 118.956 119.950 -0.002 0.000 2.603 86 F HA 0.661 5.188 4.527 0.000 0.000 0.317 86 F C -0.875 174.944 175.800 0.032 0.000 1.066 86 F CA -1.276 56.731 58.000 0.011 0.000 0.941 86 F CB 1.023 40.025 39.000 0.004 0.000 1.291 86 F HN -0.029 nan 8.300 nan 0.000 0.472 87 V N 2.234 122.323 119.914 0.292 0.000 2.445 87 V HA 0.334 4.454 4.120 0.000 0.000 0.283 87 V C -1.413 174.845 176.094 0.274 0.000 1.014 87 V CA -0.523 61.905 62.300 0.215 0.000 0.852 87 V CB 1.055 32.936 31.823 0.095 0.000 1.021 87 V HN 0.734 nan 8.190 nan 0.000 0.435 88 D N 2.584 123.201 120.400 0.361 0.000 2.185 88 D HA 0.692 5.332 4.640 0.000 0.000 0.247 88 D C 0.208 176.608 176.300 0.167 0.000 1.027 88 D CA -0.037 54.100 54.000 0.229 0.000 0.861 88 D CB 2.399 43.327 40.800 0.212 0.000 1.202 88 D HN 0.449 nan 8.370 nan 0.000 0.453 92 I N 2.723 123.276 120.570 -0.027 0.000 2.322 92 I HA 0.093 4.263 4.170 0.000 0.000 0.292 92 I C 1.563 177.653 176.117 -0.045 0.000 1.060 92 I CA -0.278 60.989 61.300 -0.055 0.000 1.309 92 I CB 0.809 38.770 38.000 -0.064 0.000 1.415 92 I HN 0.050 nan 8.210 nan 0.000 0.492 93 K N 5.338 125.708 120.400 -0.049 0.000 2.323 93 K HA 0.198 4.518 4.320 0.000 0.000 0.197 93 K C 0.568 177.144 176.600 -0.041 0.000 1.043 93 K CA 0.459 56.724 56.287 -0.038 0.000 0.997 93 K CB 0.281 32.760 32.500 -0.035 0.000 0.807 93 K HN 0.529 nan 8.250 nan 0.000 0.497 94 R N 0.084 120.548 120.500 -0.060 0.000 2.579 94 R HA 0.292 4.633 4.340 0.000 0.000 0.260 94 R C -2.166 174.079 176.300 -0.092 0.000 1.103 94 R CA -0.579 55.489 56.100 -0.054 0.000 0.942 94 R CB 1.028 31.303 30.300 -0.040 0.000 1.251 94 R HN -0.032 nan 8.270 nan 0.000 0.450 95 L N 3.542 124.726 121.223 -0.064 0.000 2.611 95 L HA 0.498 4.838 4.340 0.000 0.000 0.263 95 L C -1.208 175.667 176.870 0.009 0.000 0.969 95 L CA 0.152 54.945 54.840 -0.077 0.000 0.894 95 L CB 1.836 43.842 42.059 -0.089 0.000 1.229 95 L HN 0.872 nan 8.230 nan 0.000 0.416 96 T N 0.780 115.374 114.554 0.066 0.000 2.724 96 T HA 0.770 5.120 4.350 0.000 0.000 0.274 96 T C 1.048 175.852 174.700 0.173 0.000 0.984 96 T CA -0.119 62.040 62.100 0.097 0.000 1.024 96 T CB 1.173 70.087 68.868 0.076 0.000 1.320 96 T HN 0.581 nan 8.240 nan 0.000 0.555 97 A N 0.112 123.003 122.820 0.119 0.000 1.972 97 A HA 0.027 4.347 4.320 0.000 0.000 0.219 97 A C 1.583 179.232 177.584 0.109 0.000 1.169 97 A CA 1.713 53.808 52.037 0.097 0.000 0.635 97 A CB -0.784 18.242 19.000 0.044 0.000 0.810 97 A HN 0.830 nan 8.150 nan 0.000 0.446 98 D N -1.458 119.029 120.400 0.145 0.000 2.469 98 D HA 0.220 4.860 4.640 0.000 0.000 0.213 98 D C -0.341 176.146 176.300 0.312 0.000 1.135 98 D CA 0.354 54.441 54.000 0.145 0.000 0.834 98 D CB 0.682 41.529 40.800 0.078 0.000 1.009 98 D HN 0.238 nan 8.370 nan 0.000 0.507 99 S N 0.371 116.297 115.700 0.376 0.000 2.569 99 S HA 0.658 5.128 4.470 0.000 0.000 0.280 99 S C -1.323 173.302 174.600 0.041 0.000 1.111 99 S CA -0.677 57.701 58.200 0.296 0.000 0.887 99 S CB 2.658 65.933 63.200 0.125 0.000 1.095 99 S HN 0.085 nan 8.310 nan 0.000 0.476 100 L N 2.341 123.467 121.223 -0.162 0.000 2.505 100 L HA 0.768 5.108 4.340 0.000 0.000 0.266 100 L C -1.878 174.901 176.870 -0.150 0.000 0.954 100 L CA -0.349 54.211 54.840 -0.467 0.000 0.852 100 L CB 1.753 43.013 42.059 -1.331 0.000 1.282 100 L HN 0.495 nan 8.230 nan 0.000 0.403 101 V N 6.047 125.883 119.914 -0.130 0.000 2.531 101 V HA 0.566 4.686 4.120 0.000 0.000 0.301 101 V C -0.365 175.691 176.094 -0.063 0.000 1.034 101 V CA -0.480 61.780 62.300 -0.066 0.000 0.865 101 V CB 1.696 33.484 31.823 -0.059 0.000 0.995 101 V HN 0.644 nan 8.190 nan 0.000 0.424 102 L N 3.833 125.042 121.223 -0.024 0.000 2.346 102 L HA 0.709 5.049 4.340 0.000 0.000 0.274 102 L C -0.791 176.071 176.870 -0.015 0.000 1.007 102 L CA -0.453 54.379 54.840 -0.013 0.000 0.818 102 L CB 2.196 44.278 42.059 0.038 0.000 1.284 102 L HN 0.552 nan 8.230 nan 0.000 0.424 103 D N 2.179 122.572 120.400 -0.012 0.000 2.620 103 D HA 0.162 4.802 4.640 0.000 0.000 0.252 103 D C -1.413 174.886 176.300 -0.001 0.000 1.207 103 D CA -0.350 53.642 54.000 -0.012 0.000 0.884 103 D CB 1.766 42.557 40.800 -0.016 0.000 1.262 103 D HN 0.351 nan 8.370 nan 0.000 0.552 104 N N 3.337 122.037 118.700 -0.000 0.000 2.621 104 N HA 0.100 4.840 4.740 0.000 0.000 0.237 104 N C -0.568 174.941 175.510 -0.002 0.000 0.997 104 N CA -0.009 53.044 53.050 0.005 0.000 0.918 104 N CB 0.352 38.845 38.487 0.010 0.000 1.122 104 N HN 0.460 nan 8.380 nan 0.000 0.510 105 Q N 1.128 120.928 119.800 -0.000 0.000 2.453 105 Q HA -0.203 4.137 4.340 0.000 0.000 0.294 105 Q C 0.392 176.388 176.000 -0.007 0.000 1.295 105 Q CA 0.990 56.792 55.803 -0.002 0.000 0.853 105 Q CB -1.791 26.946 28.738 -0.002 0.000 1.193 105 Q HN 1.014 nan 8.270 nan 0.000 0.461 109 I N 1.887 122.380 120.570 -0.129 0.000 2.498 109 I HA 0.413 4.584 4.170 0.000 0.000 0.290 109 I C -0.223 175.683 176.117 -0.352 0.000 1.032 109 I CA -0.537 60.597 61.300 -0.277 0.000 1.073 109 I CB 1.837 39.622 38.000 -0.359 0.000 1.251 109 I HN 0.439 nan 8.210 nan 0.000 0.426 110 R N 5.527 125.801 120.500 -0.376 0.000 2.387 110 R HA 0.563 4.903 4.340 0.000 0.000 0.314 110 R C -1.742 174.357 176.300 -0.335 0.000 0.958 110 R CA -0.374 55.574 56.100 -0.253 0.000 0.846 110 R CB 1.250 31.478 30.300 -0.120 0.000 1.147 110 R HN 0.416 nan 8.270 nan 0.000 0.447 111 Y N 1.261 121.566 120.300 0.008 0.000 2.549 111 Y HA 0.648 5.198 4.550 0.000 0.000 0.339 111 Y C 0.149 176.181 175.900 0.219 0.000 1.053 111 Y CA -0.864 57.306 58.100 0.116 0.000 1.105 111 Y CB 2.238 40.803 38.460 0.174 0.000 1.258 111 Y HN 0.642 nan 8.280 nan 0.000 0.478 112 A N 1.905 124.977 122.820 0.421 0.000 2.355 112 A HA 0.564 4.884 4.320 0.000 0.000 0.324 112 A C -0.866 176.867 177.584 0.249 0.000 1.117 112 A CA -1.046 51.176 52.037 0.308 0.000 0.785 112 A CB 1.095 20.184 19.000 0.149 0.000 1.254 112 A HN 0.732 nan 8.150 nan 0.000 0.453 113 K N 1.518 121.932 120.400 0.023 0.000 2.298 113 K HA 0.206 4.526 4.320 0.000 0.000 0.280 113 K C 0.195 176.639 176.600 -0.259 0.000 1.032 113 K CA -0.065 55.941 56.287 -0.469 0.000 0.958 113 K CB 0.548 32.620 32.500 -0.713 0.000 0.978 113 K HN 0.846 nan 8.250 nan 0.000 0.472 114 Q N 0.000 119.623 119.800 -0.294 0.000 2.315 114 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 114 Q CA 0.000 55.699 55.803 -0.173 0.000 1.022 114 Q CB 0.000 28.659 28.738 -0.131 0.000 1.108 114 Q HN 0.000 nan 8.270 nan 0.000 0.481